Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4932. 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 17-Dec-2017 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercis e_2\IRC calcs\exo\E2_exo_IRCTSE_vhp115.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=noeigen freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultr afine pop=full gfprint ---------------------------------------------------------------------- 1/11=1,14=-1,18=20,19=15,26=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=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=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; 1/11=1,14=-1,18=20,19=15,26=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 -0.77399 0.97523 0. C -1.70329 1.62688 0.80356 C -1.70328 -1.08276 0.80355 C -0.77399 -0.4311 -0.00001 H -0.17934 1.52034 -0.7261 H -0.17933 -0.9762 -0.72611 C -3.42567 0.9725 -0.29369 H -3.16545 1.68864 -1.04978 C -3.42567 -0.42836 -0.2937 H -3.16544 -1.1445 -1.04979 H -1.86266 -2.1566 0.71068 H -1.86267 2.70073 0.7107 C -2.0943 -0.49843 2.13698 H -3.08568 -0.88829 2.44379 H -1.37561 -0.87019 2.89702 C -2.0943 1.04254 2.13698 H -3.08569 1.4324 2.4438 H -1.37562 1.41431 2.89703 O -4.49477 -0.89296 0.50379 O -4.49477 1.43709 0.5038 C -5.15878 0.27206 1.06163 H -6.20073 0.27206 0.71468 H -5.01584 0.27205 2.14985 Add virtual bond connecting atoms C7 and C2 Dist= 4.05D+00. Add virtual bond connecting atoms C9 and C3 Dist= 4.05D+00. Add virtual bond connecting atoms H23 and H14 Dist= 4.29D+00. Add virtual bond connecting atoms H23 and H17 Dist= 4.29D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3907 estimate D2E/DX2 ! ! R2 R(1,4) 1.4063 estimate D2E/DX2 ! ! R3 R(1,5) 1.0853 estimate D2E/DX2 ! ! R4 R(2,7) 2.1445 estimate D2E/DX2 ! ! R5 R(2,12) 1.0896 estimate D2E/DX2 ! ! R6 R(2,16) 1.5074 estimate D2E/DX2 ! ! R7 R(3,4) 1.3907 estimate D2E/DX2 ! ! R8 R(3,9) 2.1445 estimate D2E/DX2 ! ! R9 R(3,11) 1.0896 estimate D2E/DX2 ! ! R10 R(3,13) 1.5074 estimate D2E/DX2 ! ! R11 R(4,6) 1.0853 estimate D2E/DX2 ! ! R12 R(7,8) 1.0734 estimate D2E/DX2 ! ! R13 R(7,9) 1.4009 estimate D2E/DX2 ! ! R14 R(7,20) 1.4124 estimate D2E/DX2 ! ! R15 R(9,10) 1.0734 estimate D2E/DX2 ! ! R16 R(9,19) 1.4124 estimate D2E/DX2 ! ! R17 R(13,14) 1.1086 estimate D2E/DX2 ! ! R18 R(13,15) 1.1101 estimate D2E/DX2 ! ! R19 R(13,16) 1.541 estimate D2E/DX2 ! ! R20 R(14,23) 2.2712 estimate D2E/DX2 ! ! R21 R(16,17) 1.1086 estimate D2E/DX2 ! ! R22 R(16,18) 1.1101 estimate D2E/DX2 ! ! R23 R(17,23) 2.2712 estimate D2E/DX2 ! ! R24 R(19,21) 1.4524 estimate D2E/DX2 ! ! R25 R(20,21) 1.4524 estimate D2E/DX2 ! ! R26 R(21,22) 1.0982 estimate D2E/DX2 ! ! R27 R(21,23) 1.0976 estimate D2E/DX2 ! ! A1 A(2,1,4) 117.9429 estimate D2E/DX2 ! ! A2 A(2,1,5) 121.1543 estimate D2E/DX2 ! ! A3 A(4,1,5) 120.1484 estimate D2E/DX2 ! ! A4 A(1,2,7) 95.6278 estimate D2E/DX2 ! ! A5 A(1,2,12) 120.6856 estimate D2E/DX2 ! ! A6 A(1,2,16) 120.1864 estimate D2E/DX2 ! ! A7 A(7,2,12) 98.0273 estimate D2E/DX2 ! ! A8 A(7,2,16) 97.2374 estimate D2E/DX2 ! ! A9 A(12,2,16) 114.8025 estimate D2E/DX2 ! ! A10 A(4,3,9) 95.6276 estimate D2E/DX2 ! ! A11 A(4,3,11) 120.6856 estimate D2E/DX2 ! ! A12 A(4,3,13) 120.1865 estimate D2E/DX2 ! ! A13 A(9,3,11) 98.0273 estimate D2E/DX2 ! ! A14 A(9,3,13) 97.2371 estimate D2E/DX2 ! ! A15 A(11,3,13) 114.8025 estimate D2E/DX2 ! ! A16 A(1,4,3) 117.9429 estimate D2E/DX2 ! ! A17 A(1,4,6) 120.1483 estimate D2E/DX2 ! ! A18 A(3,4,6) 121.1543 estimate D2E/DX2 ! ! A19 A(2,7,8) 87.8288 estimate D2E/DX2 ! ! A20 A(2,7,9) 107.7673 estimate D2E/DX2 ! ! A21 A(2,7,20) 102.6312 estimate D2E/DX2 ! ! A22 A(8,7,9) 131.8475 estimate D2E/DX2 ! ! A23 A(8,7,20) 111.2086 estimate D2E/DX2 ! ! A24 A(9,7,20) 109.2048 estimate D2E/DX2 ! ! A25 A(3,9,7) 107.7671 estimate D2E/DX2 ! ! A26 A(3,9,10) 87.8284 estimate D2E/DX2 ! ! A27 A(3,9,19) 102.6312 estimate D2E/DX2 ! ! A28 A(7,9,10) 131.8478 estimate D2E/DX2 ! ! A29 A(7,9,19) 109.2048 estimate D2E/DX2 ! ! A30 A(10,9,19) 111.2087 estimate D2E/DX2 ! ! A31 A(3,13,14) 109.9046 estimate D2E/DX2 ! ! A32 A(3,13,15) 107.9311 estimate D2E/DX2 ! ! A33 A(3,13,16) 112.8075 estimate D2E/DX2 ! ! A34 A(14,13,15) 105.765 estimate D2E/DX2 ! ! A35 A(14,13,16) 110.5898 estimate D2E/DX2 ! ! A36 A(15,13,16) 109.5657 estimate D2E/DX2 ! ! A37 A(13,14,23) 122.9909 estimate D2E/DX2 ! ! A38 A(2,16,13) 112.8076 estimate D2E/DX2 ! ! A39 A(2,16,17) 109.9046 estimate D2E/DX2 ! ! A40 A(2,16,18) 107.9311 estimate D2E/DX2 ! ! A41 A(13,16,17) 110.5898 estimate D2E/DX2 ! ! A42 A(13,16,18) 109.5657 estimate D2E/DX2 ! ! A43 A(17,16,18) 105.7649 estimate D2E/DX2 ! ! A44 A(16,17,23) 122.991 estimate D2E/DX2 ! ! A45 A(9,19,21) 107.4022 estimate D2E/DX2 ! ! A46 A(7,20,21) 107.4022 estimate D2E/DX2 ! ! A47 A(19,21,20) 106.6727 estimate D2E/DX2 ! ! A48 A(19,21,22) 108.2059 estimate D2E/DX2 ! ! A49 A(19,21,23) 108.7401 estimate D2E/DX2 ! ! A50 A(20,21,22) 108.2059 estimate D2E/DX2 ! ! A51 A(20,21,23) 108.7402 estimate D2E/DX2 ! ! A52 A(22,21,23) 115.8997 estimate D2E/DX2 ! ! A53 A(14,23,17) 61.4473 estimate D2E/DX2 ! ! A54 A(14,23,21) 103.8272 estimate D2E/DX2 ! ! A55 A(17,23,21) 103.8272 estimate D2E/DX2 ! ! D1 D(4,1,2,7) -66.4618 estimate D2E/DX2 ! ! D2 D(4,1,2,12) -169.2674 estimate D2E/DX2 ! ! D3 D(4,1,2,16) 35.2957 estimate D2E/DX2 ! ! D4 D(5,1,2,7) 103.6011 estimate D2E/DX2 ! ! D5 D(5,1,2,12) 0.7956 estimate D2E/DX2 ! ! D6 D(5,1,2,16) -154.6414 estimate D2E/DX2 ! ! D7 D(2,1,4,3) -0.0001 estimate D2E/DX2 ! ! D8 D(2,1,4,6) 170.1668 estimate D2E/DX2 ! ! D9 D(5,1,4,3) -170.1669 estimate D2E/DX2 ! ! D10 D(5,1,4,6) 0.0 estimate D2E/DX2 ! ! D11 D(1,2,7,8) -75.2815 estimate D2E/DX2 ! ! D12 D(1,2,7,9) 58.2631 estimate D2E/DX2 ! ! D13 D(1,2,7,20) 173.4642 estimate D2E/DX2 ! ! D14 D(12,2,7,8) 46.8436 estimate D2E/DX2 ! ! D15 D(12,2,7,9) -179.6118 estimate D2E/DX2 ! ! D16 D(12,2,7,20) -64.4107 estimate D2E/DX2 ! ! D17 D(16,2,7,8) 163.264 estimate D2E/DX2 ! ! D18 D(16,2,7,9) -63.1914 estimate D2E/DX2 ! ! D19 D(16,2,7,20) 52.0098 estimate D2E/DX2 ! ! D20 D(1,2,16,13) -33.6232 estimate D2E/DX2 ! ! D21 D(1,2,16,17) -157.5412 estimate D2E/DX2 ! ! D22 D(1,2,16,18) 87.5692 estimate D2E/DX2 ! ! D23 D(7,2,16,13) 67.2264 estimate D2E/DX2 ! ! D24 D(7,2,16,17) -56.6916 estimate D2E/DX2 ! ! D25 D(7,2,16,18) -171.5812 estimate D2E/DX2 ! ! D26 D(12,2,16,13) 169.5689 estimate D2E/DX2 ! ! D27 D(12,2,16,17) 45.6509 estimate D2E/DX2 ! ! D28 D(12,2,16,18) -69.2387 estimate D2E/DX2 ! ! D29 D(9,3,4,1) 66.4616 estimate D2E/DX2 ! ! D30 D(9,3,4,6) -103.6014 estimate D2E/DX2 ! ! D31 D(11,3,4,1) 169.267 estimate D2E/DX2 ! ! D32 D(11,3,4,6) -0.7959 estimate D2E/DX2 ! ! D33 D(13,3,4,1) -35.2955 estimate D2E/DX2 ! ! D34 D(13,3,4,6) 154.6415 estimate D2E/DX2 ! ! D35 D(4,3,9,7) -58.2631 estimate D2E/DX2 ! ! D36 D(4,3,9,10) 75.2816 estimate D2E/DX2 ! ! D37 D(4,3,9,19) -173.4642 estimate D2E/DX2 ! ! D38 D(11,3,9,7) 179.6118 estimate D2E/DX2 ! ! D39 D(11,3,9,10) -46.8435 estimate D2E/DX2 ! ! D40 D(11,3,9,19) 64.4107 estimate D2E/DX2 ! ! D41 D(13,3,9,7) 63.1914 estimate D2E/DX2 ! ! D42 D(13,3,9,10) -163.2639 estimate D2E/DX2 ! ! D43 D(13,3,9,19) -52.0096 estimate D2E/DX2 ! ! D44 D(4,3,13,14) 157.5408 estimate D2E/DX2 ! ! D45 D(4,3,13,15) -87.5694 estimate D2E/DX2 ! ! D46 D(4,3,13,16) 33.6229 estimate D2E/DX2 ! ! D47 D(9,3,13,14) 56.6916 estimate D2E/DX2 ! ! D48 D(9,3,13,15) 171.5813 estimate D2E/DX2 ! ! D49 D(9,3,13,16) -67.2263 estimate D2E/DX2 ! ! D50 D(11,3,13,14) -45.6507 estimate D2E/DX2 ! ! D51 D(11,3,13,15) 69.239 estimate D2E/DX2 ! ! D52 D(11,3,13,16) -169.5687 estimate D2E/DX2 ! ! D53 D(2,7,9,3) 0.0 estimate D2E/DX2 ! ! D54 D(2,7,9,10) -103.507 estimate D2E/DX2 ! ! D55 D(2,7,9,19) 110.7796 estimate D2E/DX2 ! ! D56 D(8,7,9,3) 103.5076 estimate D2E/DX2 ! ! D57 D(8,7,9,10) 0.0006 estimate D2E/DX2 ! ! D58 D(8,7,9,19) -145.7128 estimate D2E/DX2 ! ! D59 D(20,7,9,3) -110.7798 estimate D2E/DX2 ! ! D60 D(20,7,9,10) 145.7133 estimate D2E/DX2 ! ! D61 D(20,7,9,19) -0.0002 estimate D2E/DX2 ! ! D62 D(2,7,20,21) -112.0827 estimate D2E/DX2 ! ! D63 D(8,7,20,21) 155.3201 estimate D2E/DX2 ! ! D64 D(9,7,20,21) 2.0725 estimate D2E/DX2 ! ! D65 D(3,9,19,21) 112.0827 estimate D2E/DX2 ! ! D66 D(7,9,19,21) -2.0722 estimate D2E/DX2 ! ! D67 D(10,9,19,21) -155.3205 estimate D2E/DX2 ! ! D68 D(3,13,14,23) -98.651 estimate D2E/DX2 ! ! D69 D(15,13,14,23) 145.0885 estimate D2E/DX2 ! ! D70 D(16,13,14,23) 26.5482 estimate D2E/DX2 ! ! D71 D(3,13,16,2) 0.0002 estimate D2E/DX2 ! ! D72 D(3,13,16,17) 123.5396 estimate D2E/DX2 ! ! D73 D(3,13,16,18) -120.2587 estimate D2E/DX2 ! ! D74 D(14,13,16,2) -123.5392 estimate D2E/DX2 ! ! D75 D(14,13,16,17) 0.0003 estimate D2E/DX2 ! ! D76 D(14,13,16,18) 116.2019 estimate D2E/DX2 ! ! D77 D(15,13,16,2) 120.2591 estimate D2E/DX2 ! ! D78 D(15,13,16,17) -116.2015 estimate D2E/DX2 ! ! D79 D(15,13,16,18) 0.0001 estimate D2E/DX2 ! ! D80 D(13,14,23,17) -29.1251 estimate D2E/DX2 ! ! D81 D(13,14,23,21) 69.2862 estimate D2E/DX2 ! ! D82 D(2,16,17,23) 98.6507 estimate D2E/DX2 ! ! D83 D(13,16,17,23) -26.5487 estimate D2E/DX2 ! ! D84 D(18,16,17,23) -145.0889 estimate D2E/DX2 ! ! D85 D(16,17,23,14) 29.1252 estimate D2E/DX2 ! ! D86 D(16,17,23,21) -69.286 estimate D2E/DX2 ! ! D87 D(9,19,21,20) 3.2785 estimate D2E/DX2 ! ! D88 D(9,19,21,22) 119.4994 estimate D2E/DX2 ! ! D89 D(9,19,21,23) -113.8354 estimate D2E/DX2 ! ! D90 D(7,20,21,19) -3.2786 estimate D2E/DX2 ! ! D91 D(7,20,21,22) -119.4995 estimate D2E/DX2 ! ! D92 D(7,20,21,23) 113.8352 estimate D2E/DX2 ! ! D93 D(19,21,23,14) 26.1481 estimate D2E/DX2 ! ! D94 D(19,21,23,17) 89.6389 estimate D2E/DX2 ! ! D95 D(20,21,23,14) -89.6388 estimate D2E/DX2 ! ! D96 D(20,21,23,17) -26.1481 estimate D2E/DX2 ! ! D97 D(22,21,23,14) 148.2546 estimate D2E/DX2 ! ! D98 D(22,21,23,17) -148.2547 estimate D2E/DX2 ! -------------------------------------------------------------------------------- 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.773994 0.975232 0.000000 2 6 0 -1.703289 1.626880 0.803563 3 6 0 -1.703277 -1.082756 0.803554 4 6 0 -0.773989 -0.431096 -0.000005 5 1 0 -0.179336 1.520343 -0.726096 6 1 0 -0.179327 -0.976197 -0.726106 7 6 0 -3.425669 0.972496 -0.293694 8 1 0 -3.165446 1.688636 -1.049782 9 6 0 -3.425669 -0.428363 -0.293702 10 1 0 -3.165439 -1.144498 -1.049792 11 1 0 -1.862660 -2.156605 0.710679 12 1 0 -1.862675 2.700730 0.710698 13 6 0 -2.094296 -0.498427 2.136977 14 1 0 -3.085685 -0.888295 2.443785 15 1 0 -1.375613 -0.870195 2.897022 16 6 0 -2.094300 1.042538 2.136982 17 1 0 -3.085690 1.432399 2.443797 18 1 0 -1.375617 1.414305 2.897028 19 8 0 -4.494769 -0.892965 0.503787 20 8 0 -4.494772 1.437088 0.503798 21 6 0 -5.158782 0.272058 1.061631 22 1 0 -6.200727 0.272058 0.714684 23 1 0 -5.015845 0.272052 2.149850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390665 0.000000 3 C 2.396785 2.709636 0.000000 4 C 1.406328 2.396786 1.390663 0.000000 5 H 1.085348 2.161860 3.382063 2.165395 0.000000 6 H 2.165395 3.382064 2.161860 1.085348 2.496540 7 C 2.667891 2.144478 2.897352 3.014586 3.320510 8 H 2.707403 2.361484 3.640523 3.363683 3.008313 9 C 3.014585 2.897345 2.144489 2.667897 3.810918 10 H 3.363678 3.640514 2.361487 2.707402 4.015342 11 H 3.390968 3.787979 1.089578 2.160476 4.291602 12 H 2.160477 1.089579 3.787981 3.390969 2.508251 13 C 2.912308 2.539254 1.507433 2.512854 3.992454 14 H 3.845612 3.305670 2.153886 3.394861 4.929153 15 H 3.487160 3.274954 2.129590 2.991241 4.502525 16 C 2.512853 1.507432 2.539253 2.912307 3.477442 17 H 3.394861 2.153886 3.305672 3.845614 4.301494 18 H 2.991238 2.129590 3.274952 3.487157 3.816983 19 O 4.193820 3.772512 2.813949 3.783032 5.095059 20 O 3.783030 2.813940 3.772521 4.193823 4.488046 21 C 4.565948 3.720561 3.720570 4.565951 5.435905 22 H 5.518574 4.697913 4.697922 5.518577 6.315949 23 H 4.807246 3.823751 3.823758 4.807248 5.763776 6 7 8 9 10 6 H 0.000000 7 C 3.810921 0.000000 8 H 4.015347 1.073425 0.000000 9 C 3.320517 1.400859 2.262975 0.000000 10 H 3.008316 2.262978 2.833134 1.073425 0.000000 11 H 2.508251 3.639098 4.425195 2.537439 2.412644 12 H 4.291603 2.537429 2.412641 3.639092 4.425189 13 C 3.477444 3.137568 4.010741 2.772303 3.423485 14 H 4.301494 3.327450 4.341883 2.796598 3.503867 15 H 3.816987 4.216504 5.032731 3.818202 4.342357 16 C 3.992454 2.772298 3.423487 3.137566 4.010735 17 H 4.929155 2.796597 3.503871 3.327450 4.341880 18 H 4.502523 3.818195 4.342356 4.216503 5.032725 19 O 4.488051 2.293228 3.293226 1.412380 2.060096 20 O 5.095064 1.412381 2.060096 2.293228 3.293229 21 C 5.435910 2.308939 3.230812 2.308939 3.230813 22 H 6.315954 3.034532 3.785890 3.034531 3.785892 23 H 5.763780 2.998364 3.958324 2.998364 3.958324 11 12 13 14 15 11 H 0.000000 12 H 4.857335 0.000000 13 C 2.199440 3.510346 0.000000 14 H 2.471448 4.168986 1.108594 0.000000 15 H 2.583053 4.215299 1.110128 1.769208 0.000000 16 C 3.510344 2.199440 1.540965 2.192051 2.180073 17 H 4.168987 2.471449 2.192051 2.320694 2.903742 18 H 4.215297 2.583051 2.180074 2.903744 2.284500 19 O 2.927044 4.459302 2.930058 2.397735 3.931568 20 O 4.459310 2.927035 3.489381 3.340132 4.558534 21 C 4.109257 4.109248 3.337827 2.748545 4.357266 22 H 4.971644 4.971635 4.413541 3.746958 5.417478 23 H 4.232276 4.232271 3.021465 2.271194 3.887709 16 17 18 19 20 16 C 0.000000 17 H 1.108594 0.000000 18 H 1.110129 1.769208 0.000000 19 O 3.489377 3.340129 4.558531 0.000000 20 O 2.930056 2.397734 3.931564 2.330053 0.000000 21 C 3.337824 2.748542 4.357264 1.452371 1.452371 22 H 4.413538 3.746956 5.417475 2.076547 2.076548 23 H 3.021463 2.271191 3.887708 2.082861 2.082862 21 22 23 21 C 0.000000 22 H 1.098190 0.000000 23 H 1.097566 1.861088 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.023445 0.703171 -0.702540 2 6 0 1.094149 1.354818 0.101023 3 6 0 1.094162 -1.354818 0.101014 4 6 0 2.023450 -0.703157 -0.702545 5 1 0 2.618102 1.248282 -1.428636 6 1 0 2.618112 -1.248258 -1.428646 7 6 0 -0.628230 0.700434 -0.996234 8 1 0 -0.368008 1.416574 -1.752322 9 6 0 -0.628230 -0.700425 -0.996242 10 1 0 -0.368000 -1.416560 -1.752332 11 1 0 0.934779 -2.428667 0.008139 12 1 0 0.934763 2.428668 0.008158 13 6 0 0.703143 -0.770489 1.434437 14 1 0 -0.288246 -1.160357 1.741245 15 1 0 1.421826 -1.142257 2.194482 16 6 0 0.703139 0.770476 1.434442 17 1 0 -0.288252 1.160337 1.741257 18 1 0 1.421821 1.142243 2.194488 19 8 0 -1.697330 -1.165028 -0.198753 20 8 0 -1.697334 1.165025 -0.198742 21 6 0 -2.361343 -0.000005 0.359091 22 1 0 -3.403288 -0.000005 0.012144 23 1 0 -2.218406 -0.000011 1.447310 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9000305 1.0978074 1.0231871 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 3.823756037145 1.328799751764 -1.327608266534 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 3.823756037145 1.328799751764 -1.327608266534 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 3.823756037145 1.328799751764 -1.327608266534 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 3.823756037145 1.328799751764 -1.327608266534 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 2.067642622663 2.560235482268 0.190905733986 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 2.067642622663 2.560235482268 0.190905733986 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 2.067642622663 2.560235482268 0.190905733986 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 2.067642622663 2.560235482268 0.190905733986 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 2.067666828827 -2.560234477533 0.190888726451 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 2.067666828827 -2.560234477533 0.190888726451 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 2.067666828827 -2.560234477533 0.190888726451 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 2.067666828827 -2.560234477533 0.190888726451 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 3.823766279575 -1.328775021241 -1.327617715164 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 3.823766279575 -1.328775021241 -1.327617715164 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 3.823766279575 -1.328775021241 -1.327617715164 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 3.823766279575 -1.328775021241 -1.327617715164 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 4.947496492187 2.358910589442 -2.699730852718 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 4.947496492187 2.358910589442 -2.699730852718 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 4.947514908890 -2.358866290347 -2.699749749979 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 4.947514908890 -2.358866290347 -2.699749749979 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 21 S 6 bf 65 - 65 -1.187183504730 1.323627964331 -1.882609493406 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 -1.187183504730 1.323627964331 -1.882609493406 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 -1.187183504730 1.323627964331 -1.882609493406 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 24 D 1 bf 74 - 79 -1.187183504730 1.323627964331 -1.882609493406 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 80 - 80 -0.695433705477 2.676936584018 -3.311408745767 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 -0.695433705477 2.676936584018 -3.311408745767 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 27 S 6 bf 82 - 82 -1.187182714018 -1.323611896457 -1.882624611215 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 C9 Shell 28 SP 3 bf 83 - 86 -1.187182714018 -1.323611896457 -1.882624611215 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 C9 Shell 29 SP 1 bf 87 - 90 -1.187182714018 -1.323611896457 -1.882624611215 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 30 D 1 bf 91 - 96 -1.187182714018 -1.323611896457 -1.882624611215 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 -0.695418878235 -2.676910773745 -3.311427643028 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 -0.695418878235 -2.676910773745 -3.311427643028 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 1.766477214721 -4.589515085569 0.015380411859 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 1.766477214721 -4.589515085569 0.015380411859 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 1.766446127114 4.589517800102 0.015416316656 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 1.766446127114 4.589517800102 0.015416316656 0.1612777588D+00 0.1000000000D+01 Atom C13 Shell 37 S 6 bf 103 - 103 1.328747676248 -1.456012916740 2.710693015742 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 C13 Shell 38 SP 3 bf 104 - 107 1.328747676248 -1.456012916740 2.710693015742 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 C13 Shell 39 SP 1 bf 108 - 111 1.328747676248 -1.456012916740 2.710693015742 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 40 D 1 bf 112 - 117 1.328747676248 -1.456012916740 2.710693015742 0.8000000000D+00 0.1000000000D+01 Atom H14 Shell 41 S 3 bf 118 - 118 -0.544705804847 -2.192757224304 3.290476111120 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 42 S 1 bf 119 - 119 -0.544705804847 -2.192757224304 3.290476111120 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 43 S 3 bf 120 - 120 2.686861932453 -2.158552216051 4.146969914411 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 44 S 1 bf 121 - 121 2.686861932453 -2.158552216051 4.146969914411 0.1612777588D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 1.328739247548 1.455988913620 2.710702464372 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 C16 Shell 46 SP 3 bf 123 - 126 1.328739247548 1.455988913620 2.710702464372 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 C16 Shell 47 SP 1 bf 127 - 130 1.328739247548 1.455988913620 2.710702464372 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 1.328739247548 1.455988913620 2.710702464372 0.8000000000D+00 0.1000000000D+01 Atom H17 Shell 49 S 3 bf 137 - 137 -0.544716563390 2.192718873924 3.290498787834 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 50 S 1 bf 138 - 138 -0.544716563390 2.192718873924 3.290498787834 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 51 S 3 bf 139 - 139 2.686853084065 2.158527134524 4.146981252768 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 2.686853084065 2.158527134524 4.146981252768 0.1612777588D+00 0.1000000000D+01 Atom O19 Shell 53 S 6 bf 141 - 141 -3.207488660442 -2.201583040700 -0.375588807226 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 -3.207488660442 -2.201583040700 -0.375588807226 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 -3.207488660442 -2.201583040700 -0.375588807226 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O19 Shell 56 D 1 bf 150 - 155 -3.207488660442 -2.201583040700 -0.375588807226 0.8000000000D+00 0.1000000000D+01 Atom O20 Shell 57 S 6 bf 156 - 156 -3.207495644815 2.201579004407 -0.375568020238 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 -3.207495644815 2.201579004407 -0.375568020238 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 -3.207495644815 2.201579004407 -0.375568020238 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O20 Shell 60 D 1 bf 165 - 170 -3.207495644815 2.201579004407 -0.375568020238 0.8000000000D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 -4.462292036713 -0.000009006989 0.678583577648 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 -4.462292036713 -0.000009006989 0.678583577648 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 -4.462292036713 -0.000009006989 0.678583577648 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 -4.462292036713 -0.000009006989 0.678583577648 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 -6.431282732242 -0.000009595113 0.022948765021 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 -6.431282732242 -0.000009595113 0.022948765021 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 -4.192180252453 -0.000020264665 2.735019460250 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 -4.192180252453 -0.000020264665 2.735019460250 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 660.4916337119 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= 8.06D-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) = -500.481859851 A.U. after 15 cycles NFock= 15 Conv=0.32D-08 -V/T= 2.0094 ********************************************************************** 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 -- -19.17043 -19.17043 -10.29325 -10.24124 -10.24071 Alpha occ. eigenvalues -- -10.18820 -10.18818 -10.18051 -10.18031 -10.16679 Alpha occ. eigenvalues -- -10.16628 -1.08807 -0.99938 -0.83508 -0.76056 Alpha occ. eigenvalues -- -0.73414 -0.73231 -0.64131 -0.61238 -0.59943 Alpha occ. eigenvalues -- -0.58712 -0.52754 -0.51145 -0.49356 -0.47095 Alpha occ. eigenvalues -- -0.44315 -0.44293 -0.43499 -0.40647 -0.39957 Alpha occ. eigenvalues -- -0.38839 -0.38588 -0.37218 -0.35579 -0.34716 Alpha occ. eigenvalues -- -0.32446 -0.31752 -0.31365 -0.27944 -0.20259 Alpha occ. eigenvalues -- -0.18388 Alpha virt. eigenvalues -- 0.00073 0.01775 0.08053 0.10705 0.11392 Alpha virt. eigenvalues -- 0.12099 0.12597 0.13278 0.14451 0.14639 Alpha virt. eigenvalues -- 0.16447 0.16840 0.17584 0.19158 0.19229 Alpha virt. eigenvalues -- 0.20308 0.22877 0.23537 0.24294 0.25297 Alpha virt. eigenvalues -- 0.30958 0.31385 0.32789 0.35849 0.43747 Alpha virt. eigenvalues -- 0.47155 0.47591 0.49325 0.51332 0.52268 Alpha virt. eigenvalues -- 0.54235 0.54442 0.55283 0.56183 0.57467 Alpha virt. eigenvalues -- 0.60550 0.61899 0.63677 0.64622 0.67782 Alpha virt. eigenvalues -- 0.68827 0.70862 0.72264 0.74506 0.77136 Alpha virt. eigenvalues -- 0.77857 0.80106 0.80765 0.81615 0.83404 Alpha virt. eigenvalues -- 0.85086 0.85167 0.85699 0.88176 0.88271 Alpha virt. eigenvalues -- 0.88865 0.89391 0.89601 0.91400 0.92472 Alpha virt. eigenvalues -- 0.94192 0.95261 1.00792 1.01482 1.02674 Alpha virt. eigenvalues -- 1.03801 1.09770 1.09868 1.12962 1.18742 Alpha virt. eigenvalues -- 1.18866 1.22328 1.23677 1.28179 1.29234 Alpha virt. eigenvalues -- 1.37841 1.37965 1.42828 1.44448 1.45100 Alpha virt. eigenvalues -- 1.48259 1.50280 1.51873 1.53107 1.62212 Alpha virt. eigenvalues -- 1.64710 1.66557 1.71388 1.73664 1.77198 Alpha virt. eigenvalues -- 1.77558 1.79562 1.85593 1.86278 1.89940 Alpha virt. eigenvalues -- 1.91560 1.93143 1.96922 1.98779 1.99395 Alpha virt. eigenvalues -- 2.00537 2.02755 2.03241 2.05748 2.10420 Alpha virt. eigenvalues -- 2.12864 2.15876 2.16380 2.21804 2.24013 Alpha virt. eigenvalues -- 2.25826 2.27020 2.30436 2.31427 2.32076 Alpha virt. eigenvalues -- 2.38542 2.40983 2.41150 2.44512 2.45769 Alpha virt. eigenvalues -- 2.48408 2.52544 2.54763 2.59562 2.62920 Alpha virt. eigenvalues -- 2.67331 2.69128 2.69857 2.70414 2.73701 Alpha virt. eigenvalues -- 2.75653 2.83401 2.84920 2.85995 2.94539 Alpha virt. eigenvalues -- 3.11853 3.14238 4.01455 4.14537 4.14962 Alpha virt. eigenvalues -- 4.25176 4.27632 4.37383 4.41238 4.46800 Alpha virt. eigenvalues -- 4.51207 4.67792 4.94100 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17043 -19.17043 -10.29325 -10.24124 -10.24071 1 1 C 1S -0.00002 0.00001 -0.00002 -0.00010 0.00004 2 2S -0.00011 0.00007 -0.00008 -0.00017 0.00011 3 2PX 0.00000 0.00001 0.00001 0.00007 -0.00004 4 2PY 0.00000 -0.00002 0.00005 0.00002 0.00001 5 2PZ 0.00001 -0.00003 0.00001 0.00001 0.00003 6 3S 0.00126 -0.00068 0.00029 0.00046 0.00133 7 3PX -0.00055 0.00024 -0.00030 -0.00004 -0.00070 8 3PY -0.00020 -0.00013 -0.00026 0.00012 -0.00044 9 3PZ 0.00036 -0.00011 0.00022 -0.00007 0.00075 10 4XX 0.00000 -0.00001 -0.00001 -0.00003 -0.00001 11 4YY -0.00001 0.00001 -0.00003 -0.00007 0.00007 12 4ZZ -0.00003 0.00002 -0.00003 -0.00011 0.00005 13 4XY 0.00000 0.00001 0.00001 -0.00002 0.00001 14 4XZ -0.00002 0.00002 -0.00002 0.00002 -0.00001 15 4YZ 0.00001 0.00000 0.00000 0.00006 -0.00007 16 2 C 1S 0.00002 -0.00001 0.00006 -0.00006 0.00021 17 2S 0.00013 -0.00008 0.00018 -0.00046 0.00109 18 2PX 0.00003 -0.00005 -0.00003 0.00004 0.00002 19 2PY 0.00000 0.00001 -0.00006 0.00007 -0.00013 20 2PZ -0.00001 0.00002 0.00002 -0.00005 0.00017 21 3S -0.00126 0.00062 -0.00118 0.00188 -0.00514 22 3PX -0.00009 0.00024 0.00025 -0.00102 0.00110 23 3PY 0.00059 -0.00027 0.00082 -0.00045 0.00184 24 3PZ 0.00009 -0.00034 -0.00040 -0.00009 0.00005 25 4XX -0.00003 0.00003 0.00005 -0.00003 0.00008 26 4YY 0.00000 -0.00001 0.00004 -0.00019 0.00029 27 4ZZ 0.00000 0.00001 0.00006 -0.00012 0.00021 28 4XY 0.00001 -0.00002 -0.00003 0.00008 -0.00014 29 4XZ 0.00002 0.00000 0.00004 0.00010 -0.00015 30 4YZ 0.00000 0.00002 0.00002 0.00003 -0.00007 31 3 C 1S -0.00002 -0.00001 0.00006 -0.00006 -0.00021 32 2S -0.00013 -0.00008 0.00018 -0.00046 -0.00109 33 2PX -0.00003 -0.00005 -0.00003 0.00004 -0.00002 34 2PY 0.00000 -0.00001 0.00006 -0.00007 -0.00013 35 2PZ 0.00001 0.00002 0.00002 -0.00005 -0.00017 36 3S 0.00130 0.00053 -0.00117 0.00187 0.00514 37 3PX 0.00011 0.00023 0.00025 -0.00102 -0.00110 38 3PY 0.00061 0.00023 -0.00082 0.00045 0.00184 39 3PZ -0.00011 -0.00033 -0.00040 -0.00009 -0.00005 40 4XX 0.00003 0.00002 0.00005 -0.00003 -0.00008 41 4YY 0.00000 -0.00001 0.00004 -0.00019 -0.00029 42 4ZZ 0.00000 0.00001 0.00006 -0.00012 -0.00021 43 4XY 0.00001 0.00002 0.00003 -0.00008 -0.00014 44 4XZ -0.00002 0.00000 0.00004 0.00010 0.00015 45 4YZ 0.00000 -0.00002 -0.00002 -0.00003 -0.00007 46 4 C 1S 0.00002 0.00001 -0.00002 -0.00010 -0.00004 47 2S 0.00011 0.00006 -0.00008 -0.00017 -0.00011 48 2PX 0.00000 0.00001 0.00001 0.00007 0.00004 49 2PY 0.00000 0.00002 -0.00005 -0.00002 0.00001 50 2PZ -0.00001 -0.00002 0.00001 0.00001 -0.00003 51 3S -0.00130 -0.00060 0.00029 0.00047 -0.00133 52 3PX 0.00056 0.00020 -0.00030 -0.00004 0.00070 53 3PY -0.00019 0.00014 0.00026 -0.00012 -0.00044 54 3PZ -0.00037 -0.00009 0.00022 -0.00007 -0.00075 55 4XX 0.00000 -0.00001 -0.00001 -0.00003 0.00001 56 4YY 0.00001 0.00001 -0.00003 -0.00007 -0.00007 57 4ZZ 0.00003 0.00002 -0.00003 -0.00011 -0.00005 58 4XY 0.00000 -0.00001 -0.00001 0.00002 0.00001 59 4XZ 0.00002 0.00002 -0.00002 0.00002 0.00001 60 4YZ 0.00001 0.00000 0.00000 -0.00006 -0.00007 61 5 H 1S 0.00000 0.00003 0.00003 0.00002 0.00003 62 2S 0.00013 0.00000 0.00014 -0.00020 0.00037 63 6 H 1S 0.00000 0.00003 0.00003 0.00002 -0.00003 64 2S -0.00013 0.00001 0.00014 -0.00020 -0.00037 65 7 C 1S -0.00001 0.00000 -0.00014 0.70215 -0.70239 66 2S -0.00012 0.00024 -0.00042 0.03471 -0.03592 67 2PX 0.00020 -0.00016 -0.00001 -0.00033 0.00027 68 2PY -0.00009 0.00012 0.00013 0.00018 0.00017 69 2PZ -0.00014 0.00013 0.00001 0.00059 -0.00072 70 3S 0.00158 -0.00147 0.00097 -0.00795 0.02201 71 3PX -0.00095 0.00046 -0.00065 -0.00011 -0.00052 72 3PY 0.00048 -0.00053 -0.00051 -0.00066 -0.00572 73 3PZ 0.00083 -0.00036 0.00076 -0.00112 0.00434 74 4XX -0.00012 0.00008 0.00006 -0.00636 0.00607 75 4YY -0.00014 0.00000 -0.00004 -0.00638 0.00571 76 4ZZ -0.00007 0.00003 -0.00005 -0.00631 0.00596 77 4XY 0.00005 -0.00008 0.00004 -0.00008 -0.00006 78 4XZ 0.00008 -0.00005 -0.00016 -0.00016 0.00012 79 4YZ -0.00003 0.00007 0.00000 -0.00011 0.00002 80 8 H 1S -0.00004 0.00012 0.00006 -0.00022 0.00016 81 2S 0.00002 0.00011 0.00033 0.00145 -0.00017 82 9 C 1S 0.00001 0.00000 -0.00014 0.70201 0.70253 83 2S 0.00014 0.00023 -0.00042 0.03470 0.03593 84 2PX -0.00021 -0.00014 -0.00001 -0.00033 -0.00027 85 2PY -0.00010 -0.00011 -0.00013 -0.00018 0.00017 86 2PZ 0.00015 0.00012 0.00001 0.00059 0.00072 87 3S -0.00168 -0.00136 0.00097 -0.00795 -0.02201 88 3PX 0.00097 0.00039 -0.00065 -0.00011 0.00052 89 3PY 0.00052 0.00049 0.00051 0.00066 -0.00572 90 3PZ -0.00085 -0.00030 0.00076 -0.00112 -0.00434 91 4XX 0.00012 0.00007 0.00006 -0.00636 -0.00607 92 4YY 0.00014 -0.00001 -0.00004 -0.00638 -0.00572 93 4ZZ 0.00007 0.00003 -0.00005 -0.00631 -0.00596 94 4XY 0.00005 0.00008 -0.00004 0.00008 -0.00006 95 4XZ -0.00008 -0.00005 -0.00016 -0.00016 -0.00012 96 4YZ -0.00004 -0.00007 0.00000 0.00011 0.00002 97 10 H 1S 0.00005 0.00012 0.00006 -0.00022 -0.00016 98 2S -0.00001 0.00012 0.00033 0.00145 0.00017 99 11 H 1S 0.00001 0.00002 -0.00001 -0.00009 -0.00010 100 2S 0.00012 0.00005 -0.00027 -0.00006 0.00003 101 12 H 1S -0.00001 0.00002 -0.00001 -0.00009 0.00010 102 2S -0.00012 0.00006 -0.00027 -0.00006 -0.00003 103 13 C 1S 0.00002 -0.00001 -0.00004 -0.00011 -0.00015 104 2S 0.00007 -0.00005 -0.00010 -0.00016 -0.00035 105 2PX -0.00005 -0.00001 0.00009 0.00013 0.00014 106 2PY 0.00001 0.00000 -0.00007 -0.00005 0.00002 107 2PZ -0.00005 -0.00003 0.00002 0.00021 0.00029 108 3S -0.00065 0.00038 0.00078 -0.00016 0.00023 109 3PX 0.00005 -0.00011 -0.00010 -0.00062 -0.00159 110 3PY -0.00037 -0.00011 0.00001 0.00020 0.00098 111 3PZ 0.00059 0.00010 -0.00057 -0.00026 -0.00039 112 4XX 0.00005 0.00001 -0.00006 -0.00007 -0.00011 113 4YY 0.00002 0.00000 -0.00005 -0.00011 -0.00012 114 4ZZ 0.00001 -0.00002 -0.00001 -0.00011 -0.00017 115 4XY 0.00001 0.00000 0.00003 0.00001 -0.00006 116 4XZ 0.00003 0.00001 -0.00003 0.00001 0.00000 117 4YZ 0.00001 0.00000 0.00002 0.00004 -0.00004 118 14 H 1S 0.00011 0.00003 -0.00008 -0.00003 -0.00016 119 2S -0.00034 -0.00033 0.00006 -0.00040 -0.00042 120 15 H 1S -0.00003 -0.00003 0.00002 0.00005 0.00012 121 2S -0.00019 -0.00004 0.00017 0.00052 0.00087 122 16 C 1S -0.00002 -0.00001 -0.00004 -0.00011 0.00015 123 2S -0.00008 -0.00004 -0.00010 -0.00016 0.00035 124 2PX 0.00005 -0.00001 0.00009 0.00013 -0.00014 125 2PY 0.00001 0.00000 0.00007 0.00005 0.00002 126 2PZ 0.00004 -0.00004 0.00002 0.00021 -0.00029 127 3S 0.00067 0.00033 0.00078 -0.00016 -0.00023 128 3PX -0.00006 -0.00011 -0.00010 -0.00062 0.00159 129 3PY -0.00036 0.00014 -0.00001 -0.00020 0.00098 130 3PZ -0.00058 0.00014 -0.00057 -0.00026 0.00039 131 4XX -0.00005 0.00001 -0.00006 -0.00007 0.00011 132 4YY -0.00002 0.00000 -0.00005 -0.00011 0.00012 133 4ZZ -0.00002 -0.00002 -0.00001 -0.00011 0.00017 134 4XY 0.00001 0.00000 -0.00003 -0.00001 -0.00006 135 4XZ -0.00003 0.00002 -0.00003 0.00001 0.00000 136 4YZ 0.00001 0.00000 -0.00002 -0.00004 -0.00004 137 17 H 1S -0.00011 0.00004 -0.00008 -0.00003 0.00016 138 2S 0.00031 -0.00036 0.00006 -0.00040 0.00042 139 18 H 1S 0.00003 -0.00003 0.00002 0.00005 -0.00012 140 2S 0.00018 -0.00006 0.00017 0.00052 -0.00087 141 19 O 1S 0.72594 0.67712 -0.00008 -0.00005 -0.00016 142 2S 0.01876 0.01759 -0.00007 -0.00002 -0.00050 143 2PX 0.00015 0.00013 0.00008 -0.00008 -0.00004 144 2PY 0.00064 0.00058 0.00000 0.00003 -0.00003 145 2PZ -0.00011 -0.00008 -0.00006 0.00006 0.00002 146 3S 0.00967 0.00878 0.00167 0.00070 0.00466 147 3PX 0.00036 0.00020 -0.00058 0.00050 0.00092 148 3PY 0.00021 0.00031 -0.00011 -0.00052 0.00056 149 3PZ -0.00011 -0.00009 0.00044 -0.00018 -0.00017 150 4XX -0.00602 -0.00558 -0.00017 -0.00020 -0.00037 151 4YY -0.00605 -0.00568 -0.00050 -0.00007 -0.00044 152 4ZZ -0.00603 -0.00558 -0.00007 -0.00015 -0.00042 153 4XY 0.00002 0.00000 0.00018 -0.00006 -0.00013 154 4XZ 0.00002 0.00005 0.00018 0.00029 0.00034 155 4YZ -0.00001 -0.00001 -0.00016 0.00007 0.00012 156 20 O 1S -0.67711 0.72595 -0.00008 -0.00005 0.00016 157 2S -0.01749 0.01885 -0.00007 -0.00002 0.00050 158 2PX -0.00014 0.00014 0.00008 -0.00008 0.00004 159 2PY 0.00060 -0.00062 0.00000 -0.00003 -0.00003 160 2PZ 0.00011 -0.00009 -0.00006 0.00006 -0.00002 161 3S -0.00904 0.00943 0.00167 0.00070 -0.00466 162 3PX -0.00034 0.00022 -0.00058 0.00050 -0.00092 163 3PY 0.00019 -0.00033 0.00011 0.00052 0.00056 164 3PZ 0.00010 -0.00009 0.00044 -0.00018 0.00017 165 4XX 0.00562 -0.00599 -0.00017 -0.00020 0.00037 166 4YY 0.00564 -0.00609 -0.00050 -0.00007 0.00044 167 4ZZ 0.00562 -0.00598 -0.00007 -0.00015 0.00042 168 4XY 0.00002 0.00000 -0.00018 0.00006 -0.00013 169 4XZ -0.00001 0.00005 0.00018 0.00029 -0.00034 170 4YZ -0.00001 0.00001 0.00016 -0.00007 0.00012 171 21 C 1S 0.00000 0.00002 0.99307 0.00001 0.00000 172 2S 0.00001 0.00026 0.04855 -0.00060 0.00000 173 2PX 0.00001 0.00017 0.00076 0.00006 0.00000 174 2PY -0.00039 0.00001 0.00000 0.00000 0.00013 175 2PZ -0.00001 -0.00017 -0.00052 -0.00005 0.00000 176 3S -0.00010 -0.00278 -0.01409 0.00255 0.00000 177 3PX -0.00002 -0.00050 -0.00091 0.00117 0.00000 178 3PY 0.00104 -0.00004 0.00000 0.00000 0.00010 179 3PZ 0.00002 0.00047 0.00027 -0.00089 0.00000 180 4XX 0.00000 0.00014 -0.00870 0.00008 0.00000 181 4YY 0.00002 0.00044 -0.00878 -0.00001 0.00000 182 4ZZ 0.00000 0.00011 -0.00871 -0.00004 0.00000 183 4XY -0.00018 0.00001 0.00000 0.00000 0.00000 184 4XZ 0.00000 -0.00012 0.00003 -0.00022 0.00000 185 4YZ 0.00017 -0.00001 0.00000 0.00000 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0.00002 -0.00004 -0.00022 189 2S 0.00006 -0.00079 0.00100 -0.00101 -0.00699 161 162 163 164 165 161 3S 0.78072 162 3PX 0.00000 0.26927 163 3PY 0.00000 0.00000 0.27224 164 3PZ 0.00000 0.00000 0.00000 0.31741 165 4XX -0.00300 0.00000 0.00000 0.00000 0.00091 166 4YY -0.01288 0.00000 0.00000 0.00000 -0.00008 167 4ZZ -0.00581 0.00000 0.00000 0.00000 0.00002 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00089 -0.00036 -0.00268 -0.00021 0.00000 172 2S -0.01433 0.00389 0.02690 0.00215 -0.00002 173 2PX 0.00276 -0.00344 0.01734 0.00124 -0.00015 174 2PY 0.00720 0.01106 0.02023 0.00942 -0.00031 175 2PZ 0.00243 0.00147 0.01256 -0.00402 0.00001 176 3S -0.06154 0.00145 0.02190 0.00059 0.00036 177 3PX -0.00547 0.00003 0.00902 0.00255 -0.00036 178 3PY -0.00299 0.00681 0.00004 0.00587 -0.00015 179 3PZ -0.00496 0.00458 0.00593 0.00947 -0.00006 180 4XX -0.00106 -0.00128 0.00081 0.00134 0.00002 181 4YY 0.00563 0.00226 -0.00057 0.00157 -0.00010 182 4ZZ -0.00164 0.00109 -0.00025 -0.00103 -0.00001 183 4XY 0.00085 0.00029 0.00114 0.00086 0.00000 184 4XZ 0.00009 -0.00005 0.00061 0.00017 0.00000 185 4YZ 0.00062 0.00086 0.00081 0.00080 -0.00004 186 22 H 1S -0.00144 -0.00530 -0.00047 0.00039 0.00009 187 2S -0.00055 -0.02216 -0.00294 0.00217 0.00063 188 23 H 1S -0.00192 0.00067 -0.00077 -0.00539 0.00000 189 2S -0.00674 0.00496 -0.00371 -0.02733 -0.00015 166 167 168 169 170 166 4YY 0.00284 167 4ZZ -0.00006 0.00080 168 4XY 0.00000 0.00000 0.00152 169 4XZ 0.00000 0.00000 0.00000 0.00046 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00145 171 21 C 1S -0.00013 0.00000 -0.00006 -0.00001 -0.00005 172 2S 0.00252 -0.00009 0.00085 0.00011 0.00064 173 2PX 0.00207 -0.00003 -0.00002 -0.00001 0.00046 174 2PY 0.00178 -0.00021 0.00055 0.00012 0.00053 175 2PZ 0.00140 -0.00004 0.00041 0.00005 0.00007 176 3S 0.00288 0.00020 0.00030 0.00002 0.00024 177 3PX 0.00112 -0.00003 0.00011 0.00004 0.00011 178 3PY 0.00042 0.00010 0.00005 -0.00001 0.00004 179 3PZ 0.00079 -0.00017 0.00013 0.00007 0.00025 180 4XX 0.00002 -0.00004 -0.00001 0.00000 0.00001 181 4YY -0.00004 -0.00006 0.00011 -0.00004 0.00007 182 4ZZ 0.00000 0.00003 0.00000 0.00000 0.00000 183 4XY 0.00016 -0.00004 -0.00001 0.00000 0.00009 184 4XZ 0.00014 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00013 0.00000 0.00008 0.00000 0.00001 186 22 H 1S 0.00000 -0.00001 0.00003 0.00000 0.00000 187 2S -0.00031 -0.00025 -0.00010 0.00000 0.00001 188 23 H 1S 0.00000 0.00008 0.00000 0.00002 0.00002 189 2S -0.00015 0.00077 0.00002 0.00005 -0.00014 171 172 173 174 175 171 21 C 1S 2.05026 172 2S -0.01451 0.34527 173 2PX 0.00000 0.00000 0.41375 174 2PY 0.00000 0.00000 0.00000 0.28615 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.43025 176 3S -0.02853 0.21770 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.08615 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.04349 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.08371 180 4XX -0.00139 -0.00010 0.00000 0.00000 0.00000 181 4YY -0.00102 -0.00770 0.00000 0.00000 0.00000 182 4ZZ -0.00143 0.00062 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S -0.00192 0.03396 0.08992 0.00000 0.01119 187 2S -0.00117 0.01726 0.05216 0.00000 0.00755 188 23 H 1S -0.00194 0.03407 0.00226 0.00000 0.09856 189 2S -0.00114 0.01739 0.00195 0.00000 0.05830 176 177 178 179 180 176 3S 0.24104 177 3PX 0.00000 0.06178 178 3PY 0.00000 0.00000 0.02824 179 3PZ 0.00000 0.00000 0.00000 0.06597 180 4XX 0.00123 0.00000 0.00000 0.00000 0.00298 181 4YY -0.00809 0.00000 0.00000 0.00000 -0.00035 182 4ZZ 0.00233 0.00000 0.00000 0.00000 -0.00051 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.04149 0.04466 0.00000 0.00202 0.00754 187 2S 0.02412 0.03595 0.00000 0.00022 0.00803 188 23 H 1S 0.04287 0.00042 0.00000 0.04298 -0.00144 189 2S 0.02661 0.00039 0.00000 0.02688 -0.00552 181 182 183 184 185 181 4YY 0.00328 182 4ZZ -0.00042 0.00313 183 4XY 0.00000 0.00000 0.00256 184 4XZ 0.00000 0.00000 0.00000 0.00121 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00235 186 22 H 1S -0.00140 -0.00146 0.00000 0.00171 0.00000 187 2S -0.00271 -0.00464 0.00000 0.00034 0.00000 188 23 H 1S -0.00139 0.00895 0.00000 0.00023 0.00000 189 2S -0.00279 0.00958 0.00000 0.00000 0.00000 186 187 188 189 186 22 H 1S 0.22294 187 2S 0.11287 0.16169 188 23 H 1S -0.00058 -0.00997 0.22259 189 2S -0.01097 -0.04053 0.11685 0.18520 Gross orbital populations: 1 1 1 C 1S 1.99197 2 2S 0.70230 3 2PX 0.66078 4 2PY 0.74643 5 2PZ 0.67728 6 3S 0.50064 7 3PX 0.30133 8 3PY 0.20193 9 3PZ 0.31649 10 4XX -0.00998 11 4YY 0.00140 12 4ZZ -0.00732 13 4XY 0.00900 14 4XZ 0.00562 15 4YZ 0.00981 16 2 C 1S 1.99281 17 2S 0.70141 18 2PX 0.62542 19 2PY 0.72166 20 2PZ 0.68156 21 3S 0.60320 22 3PX 0.30463 23 3PY 0.25719 24 3PZ 0.25873 25 4XX -0.01401 26 4YY 0.01101 27 4ZZ -0.00501 28 4XY 0.00445 29 4XZ 0.00748 30 4YZ 0.00652 31 3 C 1S 1.99281 32 2S 0.70141 33 2PX 0.62542 34 2PY 0.72166 35 2PZ 0.68156 36 3S 0.60320 37 3PX 0.30463 38 3PY 0.25718 39 3PZ 0.25873 40 4XX -0.01401 41 4YY 0.01101 42 4ZZ -0.00501 43 4XY 0.00445 44 4XZ 0.00748 45 4YZ 0.00652 46 4 C 1S 1.99197 47 2S 0.70230 48 2PX 0.66078 49 2PY 0.74643 50 2PZ 0.67728 51 3S 0.50064 52 3PX 0.30133 53 3PY 0.20193 54 3PZ 0.31648 55 4XX -0.00998 56 4YY 0.00140 57 4ZZ -0.00732 58 4XY 0.00900 59 4XZ 0.00562 60 4YZ 0.00981 61 5 H 1S 0.53332 62 2S 0.35120 63 6 H 1S 0.53332 64 2S 0.35120 65 7 C 1S 1.99238 66 2S 0.70395 67 2PX 0.58744 68 2PY 0.75198 69 2PZ 0.65506 70 3S 0.50408 71 3PX 0.23751 72 3PY 0.17144 73 3PZ 0.27955 74 4XX -0.00693 75 4YY 0.00815 76 4ZZ -0.00343 77 4XY 0.01082 78 4XZ 0.01094 79 4YZ 0.01430 80 8 H 1S 0.53223 81 2S 0.29826 82 9 C 1S 1.99238 83 2S 0.70395 84 2PX 0.58744 85 2PY 0.75198 86 2PZ 0.65506 87 3S 0.50408 88 3PX 0.23751 89 3PY 0.17144 90 3PZ 0.27955 91 4XX -0.00693 92 4YY 0.00815 93 4ZZ -0.00343 94 4XY 0.01082 95 4XZ 0.01094 96 4YZ 0.01430 97 10 H 1S 0.53223 98 2S 0.29826 99 11 H 1S 0.53364 100 2S 0.33920 101 12 H 1S 0.53364 102 2S 0.33920 103 13 C 1S 1.99221 104 2S 0.68102 105 2PX 0.71910 106 2PY 0.68985 107 2PZ 0.69611 108 3S 0.58732 109 3PX 0.33866 110 3PY 0.26389 111 3PZ 0.28328 112 4XX 0.00486 113 4YY -0.00227 114 4ZZ -0.00064 115 4XY 0.00702 116 4XZ 0.00957 117 4YZ 0.00772 118 14 H 1S 0.52756 119 2S 0.32789 120 15 H 1S 0.52593 121 2S 0.33048 122 16 C 1S 1.99221 123 2S 0.68102 124 2PX 0.71910 125 2PY 0.68985 126 2PZ 0.69611 127 3S 0.58732 128 3PX 0.33866 129 3PY 0.26389 130 3PZ 0.28328 131 4XX 0.00486 132 4YY -0.00227 133 4ZZ -0.00064 134 4XY 0.00702 135 4XZ 0.00957 136 4YZ 0.00772 137 17 H 1S 0.52756 138 2S 0.32789 139 18 H 1S 0.52593 140 2S 0.33048 141 19 O 1S 1.99238 142 2S 0.89918 143 2PX 0.93241 144 2PY 0.94933 145 2PZ 1.01547 146 3S 1.02323 147 3PX 0.52033 148 3PY 0.56558 149 3PZ 0.58456 150 4XX 0.00086 151 4YY -0.00162 152 4ZZ -0.00654 153 4XY 0.00754 154 4XZ 0.00382 155 4YZ 0.00628 156 20 O 1S 1.99238 157 2S 0.89918 158 2PX 0.93241 159 2PY 0.94933 160 2PZ 1.01548 161 3S 1.02323 162 3PX 0.52033 163 3PY 0.56557 164 3PZ 0.58456 165 4XX 0.00086 166 4YY -0.00162 167 4ZZ -0.00654 168 4XY 0.00754 169 4XZ 0.00382 170 4YZ 0.00628 171 21 C 1S 1.99201 172 2S 0.71310 173 2PX 0.70869 174 2PY 0.51736 175 2PZ 0.73271 176 3S 0.47411 177 3PX 0.23614 178 3PY 0.10667 179 3PZ 0.25031 180 4XX 0.01193 181 4YY 0.00118 182 4ZZ 0.01379 183 4XY 0.01803 184 4XZ 0.00776 185 4YZ 0.01627 186 22 H 1S 0.53862 187 2S 0.30640 188 23 H 1S 0.53904 189 2S 0.31146 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.926704 0.511367 -0.044491 0.551164 0.368704 -0.050674 2 C 0.511367 5.029743 -0.023855 -0.044490 -0.053714 0.006254 3 C -0.044491 -0.023855 5.029742 0.511369 0.006255 -0.053714 4 C 0.551164 -0.044490 0.511369 4.926699 -0.050673 0.368704 5 H 0.368704 -0.053714 0.006255 -0.050673 0.622241 -0.007451 6 H -0.050674 0.006254 -0.053714 0.368704 -0.007451 0.622241 7 C -0.034453 0.159134 -0.011951 -0.033000 0.001182 -0.000002 8 H -0.006345 -0.031330 0.001796 0.002520 0.000553 0.000003 9 C -0.033000 -0.011951 0.159132 -0.034451 -0.000002 0.001182 10 H 0.002520 0.001796 -0.031329 -0.006345 0.000003 0.000553 11 H 0.007152 0.000206 0.363142 -0.041430 -0.000136 -0.007466 12 H -0.041430 0.363142 0.000206 0.007152 -0.007466 -0.000136 13 C -0.030721 -0.035368 0.375296 -0.021559 -0.000188 0.005456 14 H 0.000943 0.001752 -0.034007 0.003918 0.000016 -0.000192 15 H 0.002114 0.002049 -0.038348 -0.006113 0.000006 -0.000043 16 C -0.021559 0.375295 -0.035369 -0.030721 0.005456 -0.000188 17 H 0.003918 -0.034007 0.001753 0.000943 -0.000192 0.000016 18 H -0.006113 -0.038348 0.002049 0.002114 -0.000043 0.000006 19 O 0.000993 -0.000631 -0.021075 0.001072 0.000002 -0.000032 20 O 0.001072 -0.021075 -0.000631 0.000993 -0.000032 0.000002 21 C -0.000148 0.000315 0.000315 -0.000148 0.000000 0.000000 22 H 0.000013 -0.000132 -0.000132 0.000013 0.000000 0.000000 23 H -0.000070 0.000909 0.000908 -0.000070 0.000000 0.000000 7 8 9 10 11 12 1 C -0.034453 -0.006345 -0.033000 0.002520 0.007152 -0.041430 2 C 0.159134 -0.031330 -0.011951 0.001796 0.000206 0.363142 3 C -0.011951 0.001796 0.159132 -0.031329 0.363142 0.000206 4 C -0.033000 0.002520 -0.034451 -0.006345 -0.041430 0.007152 5 H 0.001182 0.000553 -0.000002 0.000003 -0.000136 -0.007466 6 H -0.000002 0.000003 0.001182 0.000553 -0.007466 -0.000136 7 C 4.956490 0.382446 0.452970 -0.039910 0.001869 -0.014280 8 H 0.382446 0.551258 -0.039910 -0.001043 -0.000049 -0.001371 9 C 0.452970 -0.039910 4.956489 0.382446 -0.014279 0.001869 10 H -0.039910 -0.001043 0.382446 0.551257 -0.001370 -0.000049 11 H 0.001869 -0.000049 -0.014279 -0.001370 0.610285 -0.000004 12 H -0.014280 -0.001371 0.001869 -0.000049 -0.000004 0.610285 13 C -0.018636 0.000292 -0.009653 0.001368 -0.050000 0.005444 14 H 0.001400 -0.000069 -0.012454 0.000687 -0.000702 -0.000175 15 H 0.000377 0.000006 0.002674 -0.000098 -0.000811 -0.000125 16 C -0.009654 0.001368 -0.018636 0.000292 0.005444 -0.050000 17 H -0.012454 0.000687 0.001400 -0.000069 -0.000175 -0.000702 18 H 0.002675 -0.000098 0.000377 0.000006 -0.000125 -0.000811 19 O -0.032244 0.002415 0.209165 -0.037954 0.001400 -0.000023 20 O 0.209164 -0.037954 -0.032244 0.002415 -0.000023 0.001400 21 C -0.052125 0.005572 -0.052125 0.005572 -0.000094 -0.000094 22 H 0.003054 0.000111 0.003054 0.000111 0.000001 0.000001 23 H 0.005197 -0.000368 0.005197 -0.000368 0.000011 0.000011 13 14 15 16 17 18 1 C -0.030721 0.000943 0.002114 -0.021559 0.003918 -0.006113 2 C -0.035368 0.001752 0.002049 0.375295 -0.034007 -0.038348 3 C 0.375296 -0.034007 -0.038348 -0.035369 0.001753 0.002049 4 C -0.021559 0.003918 -0.006113 -0.030721 0.000943 0.002114 5 H -0.000188 0.000016 0.000006 0.005456 -0.000192 -0.000043 6 H 0.005456 -0.000192 -0.000043 -0.000188 0.000016 0.000006 7 C -0.018636 0.001400 0.000377 -0.009654 -0.012454 0.002675 8 H 0.000292 -0.000069 0.000006 0.001368 0.000687 -0.000098 9 C -0.009653 -0.012454 0.002674 -0.018636 0.001400 0.000377 10 H 0.001368 0.000687 -0.000098 0.000292 -0.000069 0.000006 11 H -0.050000 -0.000702 -0.000811 0.005444 -0.000175 -0.000125 12 H 0.005444 -0.000175 -0.000125 -0.050000 -0.000702 -0.000811 13 C 5.061505 0.352022 0.372524 0.339176 -0.030481 -0.032922 14 H 0.352022 0.608710 -0.040774 -0.030481 -0.014024 0.004663 15 H 0.372524 -0.040774 0.604326 -0.032923 0.004663 -0.013179 16 C 0.339176 -0.030481 -0.032923 5.061506 0.352022 0.372524 17 H -0.030481 -0.014024 0.004663 0.352022 0.608711 -0.040774 18 H -0.032922 0.004663 -0.013179 0.372524 -0.040774 0.604327 19 O -0.007169 0.016357 0.000097 0.001087 -0.000047 -0.000035 20 O 0.001087 -0.000047 -0.000035 -0.007169 0.016357 0.000097 21 C -0.000420 -0.000779 -0.000022 -0.000420 -0.000779 -0.000022 22 H 0.000098 0.000316 -0.000002 0.000098 0.000316 -0.000002 23 H 0.000555 -0.001633 0.000046 0.000555 -0.001633 0.000046 19 20 21 22 23 1 C 0.000993 0.001072 -0.000148 0.000013 -0.000070 2 C -0.000631 -0.021075 0.000315 -0.000132 0.000909 3 C -0.021075 -0.000631 0.000315 -0.000132 0.000908 4 C 0.001072 0.000993 -0.000148 0.000013 -0.000070 5 H 0.000002 -0.000032 0.000000 0.000000 0.000000 6 H -0.000032 0.000002 0.000000 0.000000 0.000000 7 C -0.032244 0.209164 -0.052125 0.003054 0.005197 8 H 0.002415 -0.037954 0.005572 0.000111 -0.000368 9 C 0.209165 -0.032244 -0.052125 0.003054 0.005197 10 H -0.037954 0.002415 0.005572 0.000111 -0.000368 11 H 0.001400 -0.000023 -0.000094 0.000001 0.000011 12 H -0.000023 0.001400 -0.000094 0.000001 0.000011 13 C -0.007169 0.001087 -0.000420 0.000098 0.000555 14 H 0.016357 -0.000047 -0.000779 0.000316 -0.001633 15 H 0.000097 -0.000035 -0.000022 -0.000002 0.000046 16 C 0.001087 -0.007169 -0.000420 0.000098 0.000555 17 H -0.000047 0.016357 -0.000779 0.000316 -0.001633 18 H -0.000035 0.000097 -0.000022 -0.000002 0.000046 19 O 8.238490 -0.040235 0.246435 -0.037523 -0.047736 20 O -0.040235 8.238491 0.246436 -0.037523 -0.047736 21 C 0.246435 0.246436 4.680547 0.364829 0.357228 22 H -0.037523 -0.037523 0.364829 0.610365 -0.062045 23 H -0.047736 -0.047736 0.357228 -0.062045 0.641498 Mulliken charges: 1 1 C -0.107662 2 C -0.157060 3 C -0.157061 4 C -0.107662 5 H 0.115478 6 H 0.115478 7 C 0.082750 8 H 0.169510 9 C 0.082750 10 H 0.169510 11 H 0.127154 12 H 0.127155 13 C -0.277705 14 H 0.144554 15 H 0.143588 16 C -0.277705 17 H 0.144554 18 H 0.143588 19 O -0.492809 20 O -0.492809 21 C 0.199926 22 H 0.154982 23 H 0.149495 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007816 2 C -0.029906 3 C -0.029907 4 C 0.007817 7 C 0.252260 9 C 0.252260 13 C 0.010437 16 C 0.010437 19 O -0.492809 20 O -0.492809 21 C 0.504404 Electronic spatial extent (au): = 1390.8470 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3102 Y= 0.0000 Z= -0.2098 Tot= 0.3745 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8582 YY= -66.1587 ZZ= -61.7282 XY= 0.0000 XZ= -2.6011 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.2765 YY= -1.5770 ZZ= 2.8535 XY= 0.0000 XZ= -2.6011 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -34.8791 YYY= 0.0001 ZZZ= -2.9506 XYY= 5.2690 XXY= -0.0001 XXZ= 1.4964 XZZ= -3.9428 YZZ= 0.0000 YYZ= -5.0906 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -927.5949 YYYY= -454.7192 ZZZZ= -407.1514 XXXY= 0.0002 XXXZ= -19.5299 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.3719 ZZZY= 0.0002 XXYY= -253.5498 XXZZ= -216.4322 YYZZ= -137.9513 XXYZ= -0.0001 YYXZ= -3.5034 ZZXY= 0.0000 N-N= 6.604916337119D+02 E-N=-2.486037207651D+03 KE= 4.958094663470D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.170434 29.026807 2 O -19.170431 29.026992 3 O -10.293254 15.889667 4 O -10.241240 15.882510 5 O -10.240713 15.893946 6 O -10.188199 15.891620 7 O -10.188175 15.884866 8 O -10.180508 15.882655 9 O -10.180311 15.889292 10 O -10.166794 15.876189 11 O -10.166281 15.886106 12 O -1.088071 2.283556 13 O -0.999382 2.767634 14 O -0.835083 1.394708 15 O -0.760559 1.677532 16 O -0.734136 1.497486 17 O -0.732313 1.513679 18 O -0.641315 1.900751 19 O -0.612376 1.610847 20 O -0.599429 1.542403 21 O -0.587122 1.401538 22 O -0.527543 1.247142 23 O -0.511451 1.103895 24 O -0.493561 1.049553 25 O -0.470952 1.359543 26 O -0.443155 1.027671 27 O -0.442928 1.608623 28 O -0.434991 1.690130 29 O -0.406475 1.392588 30 O -0.399566 1.219053 31 O -0.388388 1.811948 32 O -0.385878 1.223204 33 O -0.372177 1.422840 34 O -0.355790 1.385025 35 O -0.347156 2.473932 36 O -0.324461 1.482231 37 O -0.317521 1.405704 38 O -0.313654 1.774067 39 O -0.279437 1.502705 40 O -0.202593 1.352084 41 O -0.183880 1.752010 42 V 0.000731 1.510762 43 V 0.017748 1.637698 44 V 0.080534 0.954768 45 V 0.107048 1.041246 46 V 0.113916 1.991221 47 V 0.120986 0.961821 48 V 0.125972 1.514199 49 V 0.132782 1.334281 50 V 0.144512 1.274009 51 V 0.146386 1.254237 52 V 0.164472 1.925078 53 V 0.168395 1.646634 54 V 0.175844 1.299164 55 V 0.191582 1.262884 56 V 0.192287 1.997601 57 V 0.203077 1.233101 58 V 0.228769 1.228856 59 V 0.235372 1.167257 60 V 0.242939 1.427161 61 V 0.252971 1.464722 62 V 0.309582 1.689254 63 V 0.313849 1.508019 64 V 0.327890 1.919298 65 V 0.358489 2.545208 66 V 0.437473 1.981461 67 V 0.471550 1.808779 68 V 0.475912 1.813615 69 V 0.493246 1.677265 70 V 0.513319 2.067479 71 V 0.522678 1.954703 72 V 0.542353 2.476002 73 V 0.544418 1.920814 74 V 0.552829 1.951767 75 V 0.561825 2.277047 76 V 0.574673 2.142344 77 V 0.605497 2.269688 78 V 0.618993 1.980535 79 V 0.636774 1.989857 80 V 0.646223 2.490641 81 V 0.677816 2.473508 82 V 0.688272 2.500657 83 V 0.708620 2.479218 84 V 0.722638 2.480995 85 V 0.745059 2.569231 86 V 0.771355 2.526666 87 V 0.778572 2.228512 88 V 0.801057 2.668554 89 V 0.807654 2.458873 90 V 0.816149 2.575257 91 V 0.834044 2.514409 92 V 0.850861 2.703798 93 V 0.851668 2.261029 94 V 0.856990 2.778658 95 V 0.881761 2.806131 96 V 0.882715 2.627003 97 V 0.888650 2.727620 98 V 0.893907 2.460822 99 V 0.896014 2.577730 100 V 0.914003 2.683321 101 V 0.924715 2.584029 102 V 0.941922 2.582431 103 V 0.952606 2.695569 104 V 1.007922 2.239705 105 V 1.014822 2.432067 106 V 1.026738 2.835745 107 V 1.038011 2.336689 108 V 1.097701 3.176117 109 V 1.098684 2.941538 110 V 1.129618 2.461307 111 V 1.187416 2.701345 112 V 1.188658 3.037368 113 V 1.223282 2.411655 114 V 1.236775 2.496420 115 V 1.281794 2.619746 116 V 1.292344 2.575681 117 V 1.378409 2.658459 118 V 1.379648 2.833259 119 V 1.428282 2.612369 120 V 1.444481 2.590141 121 V 1.450998 2.632998 122 V 1.482592 2.611939 123 V 1.502798 2.854289 124 V 1.518730 2.815050 125 V 1.531067 2.760490 126 V 1.622116 2.793475 127 V 1.647103 2.765029 128 V 1.665566 2.877731 129 V 1.713884 2.911175 130 V 1.736641 2.905678 131 V 1.771979 2.929488 132 V 1.775581 3.074897 133 V 1.795623 3.099250 134 V 1.855935 3.224038 135 V 1.862781 3.107640 136 V 1.899401 3.317363 137 V 1.915605 3.229687 138 V 1.931432 3.860309 139 V 1.969223 3.391387 140 V 1.987792 3.402579 141 V 1.993948 3.617260 142 V 2.005369 3.415494 143 V 2.027547 3.666203 144 V 2.032408 3.533178 145 V 2.057481 3.452219 146 V 2.104198 3.470984 147 V 2.128637 3.540908 148 V 2.158756 3.709491 149 V 2.163799 3.695912 150 V 2.218039 3.479224 151 V 2.240131 3.498000 152 V 2.258264 3.596302 153 V 2.270198 3.522946 154 V 2.304358 3.965376 155 V 2.314271 3.629651 156 V 2.320755 3.612406 157 V 2.385423 3.744551 158 V 2.409832 3.825989 159 V 2.411500 3.714469 160 V 2.445120 3.898517 161 V 2.457689 3.856373 162 V 2.484084 3.901025 163 V 2.525437 3.951433 164 V 2.547630 4.030075 165 V 2.595622 4.300135 166 V 2.629204 4.423013 167 V 2.673310 4.227667 168 V 2.691277 4.250895 169 V 2.698566 4.367724 170 V 2.704139 4.335426 171 V 2.737012 4.261351 172 V 2.756534 4.301618 173 V 2.834011 4.415765 174 V 2.849195 4.641355 175 V 2.859954 4.635448 176 V 2.945394 4.770589 177 V 3.118526 4.888271 178 V 3.142385 4.867321 179 V 4.014548 10.856277 180 V 4.145375 10.684770 181 V 4.149622 10.153380 182 V 4.251755 10.325601 183 V 4.276319 10.302869 184 V 4.373832 10.564950 185 V 4.412379 10.414665 186 V 4.467996 10.422237 187 V 4.512071 10.458678 188 V 4.677918 10.784284 189 V 4.941002 11.865055 Total kinetic energy from orbitals= 4.958094663470D+02 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 0.018763715 -0.018678334 0.000427209 2 6 -0.019807248 -0.001095222 -0.007028676 3 6 -0.019807992 0.001094917 -0.007027734 4 6 0.018763876 0.018678954 0.000426724 5 1 -0.000352767 0.000821932 -0.002242717 6 1 -0.000352980 -0.000821833 -0.002242485 7 6 -0.001343469 0.021232685 0.022367281 8 1 -0.003594339 -0.005363587 -0.009562950 9 6 -0.001343566 -0.021232996 0.022367445 10 1 -0.003594339 0.005363728 -0.009563006 11 1 0.004469051 -0.000258706 0.000203644 12 1 0.004469016 0.000258329 0.000203742 13 6 -0.000892117 -0.008983176 0.012539409 14 1 0.008483584 0.000239809 -0.003087639 15 1 -0.004648152 0.001710888 -0.004546006 16 6 -0.000892469 0.008983453 0.012540504 17 1 0.008483713 -0.000239886 -0.003087741 18 1 -0.004648173 -0.001710997 -0.004546222 19 8 -0.007538713 0.017449616 -0.001528431 20 8 -0.007538772 -0.017449773 -0.001528404 21 6 0.021049364 0.000000112 -0.021553398 22 1 -0.000674161 -0.000000005 0.008315405 23 1 -0.007453061 0.000000093 -0.001845954 ------------------------------------------------------------------- Cartesian Forces: Max 0.022367445 RMS 0.010077005 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015321533 RMS 0.003644918 Search for a local minimum. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00939 0.01358 0.01667 0.02124 0.02160 Eigenvalues --- 0.02199 0.02299 0.02692 0.02995 0.03241 Eigenvalues --- 0.03344 0.03420 0.03761 0.03839 0.04187 Eigenvalues --- 0.04351 0.04959 0.04969 0.05290 0.05395 Eigenvalues --- 0.05963 0.06156 0.06627 0.06987 0.07109 Eigenvalues --- 0.07164 0.07401 0.07694 0.07790 0.07972 Eigenvalues --- 0.09794 0.09883 0.10835 0.11334 0.13026 Eigenvalues --- 0.13830 0.14881 0.15640 0.15803 0.18197 Eigenvalues --- 0.21017 0.24797 0.27781 0.27980 0.30135 Eigenvalues --- 0.31199 0.32586 0.32586 0.32805 0.33710 Eigenvalues --- 0.33883 0.34861 0.34861 0.35356 0.35356 Eigenvalues --- 0.36801 0.36801 0.36811 0.39423 0.40977 Eigenvalues --- 0.41537 0.42757 0.46589 RFO step: Lambda=-1.41458819D-02 EMin= 9.39462390D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03117575 RMS(Int)= 0.00107152 Iteration 2 RMS(Cart)= 0.00081627 RMS(Int)= 0.00058597 Iteration 3 RMS(Cart)= 0.00000103 RMS(Int)= 0.00058597 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00058597 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62798 0.01532 0.00000 0.02990 0.03007 2.65804 R2 2.65757 -0.01365 0.00000 -0.03332 -0.03295 2.62462 R3 2.05101 0.00172 0.00000 0.00468 0.00468 2.05569 R4 4.05248 0.00079 0.00000 0.00275 0.00278 4.05526 R5 2.05901 -0.00042 0.00000 -0.00115 -0.00115 2.05786 R6 2.84863 0.00305 0.00000 0.01293 0.01274 2.86138 R7 2.62797 0.01532 0.00000 0.02990 0.03007 2.65804 R8 4.05250 0.00079 0.00000 0.00274 0.00278 4.05528 R9 2.05900 -0.00042 0.00000 -0.00115 -0.00115 2.05786 R10 2.84863 0.00304 0.00000 0.01293 0.01274 2.86138 R11 2.05101 0.00172 0.00000 0.00468 0.00468 2.05569 R12 2.02848 0.00229 0.00000 0.00598 0.00598 2.03446 R13 2.64724 0.00406 0.00000 0.01155 0.01173 2.65897 R14 2.66901 -0.00857 0.00000 -0.01619 -0.01600 2.65301 R15 2.02848 0.00229 0.00000 0.00598 0.00598 2.03446 R16 2.66901 -0.00857 0.00000 -0.01619 -0.01600 2.65301 R17 2.09494 -0.00749 0.00000 -0.02209 -0.02219 2.07275 R18 2.09784 -0.00669 0.00000 -0.01969 -0.01969 2.07815 R19 2.91200 0.00339 0.00000 0.02439 0.02413 2.93613 R20 4.29193 0.00202 0.00000 0.05475 0.05466 4.34659 R21 2.09494 -0.00749 0.00000 -0.02209 -0.02219 2.07275 R22 2.09784 -0.00669 0.00000 -0.01969 -0.01969 2.07815 R23 4.29193 0.00202 0.00000 0.05475 0.05466 4.34659 R24 2.74458 -0.01321 0.00000 -0.04000 -0.04013 2.70445 R25 2.74458 -0.01321 0.00000 -0.04000 -0.04013 2.70445 R26 2.07528 -0.00199 0.00000 -0.00563 -0.00563 2.06965 R27 2.07410 -0.00233 0.00000 -0.00578 -0.00571 2.06839 A1 2.05849 -0.00022 0.00000 -0.00593 -0.00651 2.05199 A2 2.11454 -0.00009 0.00000 -0.00079 -0.00085 2.11369 A3 2.09698 -0.00005 0.00000 0.00059 0.00045 2.09744 A4 1.66902 0.00668 0.00000 0.06761 0.06764 1.73666 A5 2.10636 -0.00134 0.00000 -0.02141 -0.02281 2.08355 A6 2.09765 -0.00051 0.00000 -0.01380 -0.01476 2.08289 A7 1.71090 0.00004 0.00000 0.01250 0.01293 1.72383 A8 1.69711 -0.00309 0.00000 -0.00875 -0.00841 1.68870 A9 2.00368 0.00024 0.00000 0.00490 0.00416 2.00785 A10 1.66902 0.00668 0.00000 0.06761 0.06764 1.73666 A11 2.10636 -0.00134 0.00000 -0.02141 -0.02281 2.08355 A12 2.09765 -0.00051 0.00000 -0.01380 -0.01476 2.08289 A13 1.71090 0.00004 0.00000 0.01250 0.01293 1.72383 A14 1.69711 -0.00309 0.00000 -0.00875 -0.00841 1.68870 A15 2.00368 0.00024 0.00000 0.00490 0.00417 2.00785 A16 2.05849 -0.00022 0.00000 -0.00592 -0.00651 2.05199 A17 2.09698 -0.00005 0.00000 0.00059 0.00045 2.09743 A18 2.11454 -0.00009 0.00000 -0.00079 -0.00085 2.11369 A19 1.53290 0.00303 0.00000 0.05124 0.05172 1.58462 A20 1.88089 -0.00063 0.00000 -0.00596 -0.00631 1.87458 A21 1.79125 0.00538 0.00000 0.04562 0.04566 1.83691 A22 2.30117 -0.00510 0.00000 -0.05931 -0.05982 2.24135 A23 1.94096 0.00391 0.00000 0.01970 0.01630 1.95726 A24 1.90598 -0.00242 0.00000 -0.00690 -0.00734 1.89864 A25 1.88089 -0.00063 0.00000 -0.00597 -0.00631 1.87458 A26 1.53289 0.00303 0.00000 0.05125 0.05172 1.58461 A27 1.79125 0.00538 0.00000 0.04562 0.04566 1.83691 A28 2.30118 -0.00510 0.00000 -0.05931 -0.05982 2.24135 A29 1.90598 -0.00242 0.00000 -0.00689 -0.00734 1.89864 A30 1.94096 0.00391 0.00000 0.01970 0.01630 1.95726 A31 1.91820 -0.00015 0.00000 -0.00893 -0.00889 1.90930 A32 1.88375 0.00038 0.00000 0.00441 0.00460 1.88836 A33 1.96886 -0.00115 0.00000 -0.01280 -0.01312 1.95574 A34 1.84595 -0.00035 0.00000 -0.00005 -0.00012 1.84582 A35 1.93016 0.00093 0.00000 0.00951 0.00968 1.93983 A36 1.91228 0.00039 0.00000 0.00868 0.00860 1.92088 A37 2.14660 -0.00067 0.00000 -0.00224 -0.00250 2.14409 A38 1.96886 -0.00115 0.00000 -0.01280 -0.01312 1.95574 A39 1.91820 -0.00015 0.00000 -0.00893 -0.00889 1.90930 A40 1.88375 0.00038 0.00000 0.00441 0.00460 1.88836 A41 1.93016 0.00093 0.00000 0.00951 0.00968 1.93983 A42 1.91228 0.00039 0.00000 0.00868 0.00860 1.92088 A43 1.84595 -0.00035 0.00000 -0.00005 -0.00012 1.84582 A44 2.14660 -0.00067 0.00000 -0.00224 -0.00250 2.14409 A45 1.87452 0.00011 0.00000 -0.00369 -0.00341 1.87112 A46 1.87452 0.00011 0.00000 -0.00369 -0.00341 1.87112 A47 1.86179 0.00452 0.00000 0.01850 0.01790 1.87969 A48 1.88855 0.00115 0.00000 0.01928 0.01860 1.90715 A49 1.89787 -0.00031 0.00000 0.00238 0.00270 1.90057 A50 1.88855 0.00115 0.00000 0.01928 0.01860 1.90715 A51 1.89787 -0.00031 0.00000 0.00238 0.00270 1.90057 A52 2.02283 -0.00537 0.00000 -0.05602 -0.05609 1.96674 A53 1.07246 -0.00008 0.00000 -0.00265 -0.00263 1.06982 A54 1.81213 -0.00011 0.00000 0.00123 0.00116 1.81328 A55 1.81213 -0.00011 0.00000 0.00123 0.00116 1.81328 D1 -1.15998 0.00334 0.00000 0.03296 0.03318 -1.12680 D2 -2.95427 -0.00061 0.00000 -0.01947 -0.01839 -2.97267 D3 0.61603 0.00369 0.00000 0.06115 0.06099 0.67702 D4 1.80818 0.00098 0.00000 -0.00694 -0.00700 1.80118 D5 0.01389 -0.00297 0.00000 -0.05938 -0.05858 -0.04469 D6 -2.69900 0.00134 0.00000 0.02125 0.02081 -2.67819 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.96997 -0.00234 0.00000 -0.03962 -0.03992 2.93005 D9 -2.96997 0.00234 0.00000 0.03962 0.03992 -2.93006 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -1.31391 0.00196 0.00000 0.02352 0.02337 -1.29054 D12 1.01688 -0.00249 0.00000 -0.02122 -0.02161 0.99528 D13 3.02752 -0.00299 0.00000 -0.01038 -0.01117 3.01635 D14 0.81757 0.00211 0.00000 0.01946 0.02023 0.83780 D15 -3.13482 -0.00233 0.00000 -0.02529 -0.02474 3.12362 D16 -1.12418 -0.00284 0.00000 -0.01444 -0.01431 -1.13849 D17 2.84950 0.00168 0.00000 0.02524 0.02535 2.87485 D18 -1.10290 -0.00276 0.00000 -0.01951 -0.01962 -1.12252 D19 0.90774 -0.00326 0.00000 -0.00866 -0.00918 0.89856 D20 -0.58684 -0.00322 0.00000 -0.05596 -0.05564 -0.64248 D21 -2.74961 -0.00349 0.00000 -0.05243 -0.05233 -2.80195 D22 1.52837 -0.00320 0.00000 -0.05012 -0.05003 1.47834 D23 1.17332 0.00265 0.00000 0.01522 0.01523 1.18856 D24 -0.98946 0.00238 0.00000 0.01874 0.01854 -0.97091 D25 -2.99466 0.00267 0.00000 0.02106 0.02085 -2.97381 D26 2.95954 0.00120 0.00000 0.02604 0.02652 2.98606 D27 0.79676 0.00094 0.00000 0.02956 0.02983 0.82659 D28 -1.20844 0.00123 0.00000 0.03188 0.03214 -1.17631 D29 1.15997 -0.00334 0.00000 -0.03296 -0.03318 1.12680 D30 -1.80819 -0.00098 0.00000 0.00694 0.00700 -1.80118 D31 2.95427 0.00061 0.00000 0.01947 0.01840 2.97266 D32 -0.01389 0.00297 0.00000 0.05938 0.05858 0.04468 D33 -0.61602 -0.00369 0.00000 -0.06115 -0.06099 -0.67701 D34 2.69900 -0.00134 0.00000 -0.02125 -0.02081 2.67819 D35 -1.01688 0.00249 0.00000 0.02123 0.02161 -0.99527 D36 1.31391 -0.00195 0.00000 -0.02352 -0.02337 1.29055 D37 -3.02752 0.00299 0.00000 0.01038 0.01117 -3.01635 D38 3.13482 0.00234 0.00000 0.02529 0.02475 -3.12362 D39 -0.81757 -0.00211 0.00000 -0.01946 -0.02023 -0.83780 D40 1.12418 0.00284 0.00000 0.01444 0.01431 1.13849 D41 1.10290 0.00276 0.00000 0.01951 0.01962 1.12252 D42 -2.84949 -0.00168 0.00000 -0.02524 -0.02535 -2.87485 D43 -0.90774 0.00326 0.00000 0.00866 0.00918 -0.89856 D44 2.74961 0.00349 0.00000 0.05243 0.05233 2.80194 D45 -1.52837 0.00320 0.00000 0.05011 0.05003 -1.47835 D46 0.58683 0.00322 0.00000 0.05595 0.05564 0.64247 D47 0.98946 -0.00238 0.00000 -0.01874 -0.01854 0.97091 D48 2.99466 -0.00267 0.00000 -0.02106 -0.02085 2.97381 D49 -1.17332 -0.00265 0.00000 -0.01522 -0.01523 -1.18856 D50 -0.79676 -0.00094 0.00000 -0.02956 -0.02983 -0.82659 D51 1.20845 -0.00123 0.00000 -0.03188 -0.03214 1.17631 D52 -2.95953 -0.00120 0.00000 -0.02604 -0.02652 -2.98606 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -1.80654 -0.00098 0.00000 -0.03598 -0.03467 -1.84120 D55 1.93347 0.00478 0.00000 0.04673 0.04637 1.97984 D56 1.80655 0.00098 0.00000 0.03598 0.03467 1.84121 D57 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D58 -2.54317 0.00576 0.00000 0.08271 0.08104 -2.46213 D59 -1.93347 -0.00478 0.00000 -0.04673 -0.04637 -1.97984 D60 2.54318 -0.00576 0.00000 -0.08271 -0.08104 2.46214 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 -1.95621 -0.00009 0.00000 0.01169 0.01200 -1.94421 D63 2.71085 -0.00651 0.00000 -0.06761 -0.06940 2.64145 D64 0.03617 0.00082 0.00000 0.02417 0.02408 0.06025 D65 1.95621 0.00009 0.00000 -0.01169 -0.01200 1.94421 D66 -0.03617 -0.00082 0.00000 -0.02417 -0.02408 -0.06025 D67 -2.71085 0.00651 0.00000 0.06761 0.06940 -2.64146 D68 -1.72178 0.00041 0.00000 0.00312 0.00336 -1.71843 D69 2.53227 0.00023 0.00000 0.00238 0.00240 2.53468 D70 0.46335 -0.00052 0.00000 -0.01293 -0.01298 0.45038 D71 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D72 2.15617 -0.00034 0.00000 -0.01384 -0.01391 2.14226 D73 -2.09891 0.00001 0.00000 -0.00322 -0.00311 -2.10203 D74 -2.15617 0.00034 0.00000 0.01384 0.01391 -2.14226 D75 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D76 2.02811 0.00035 0.00000 0.01062 0.01080 2.03890 D77 2.09892 -0.00001 0.00000 0.00322 0.00312 2.10203 D78 -2.02810 -0.00035 0.00000 -0.01062 -0.01079 -2.03889 D79 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D80 -0.50833 0.00079 0.00000 0.01685 0.01686 -0.49147 D81 1.20927 0.00071 0.00000 0.01719 0.01715 1.22642 D82 1.72178 -0.00041 0.00000 -0.00312 -0.00336 1.71842 D83 -0.46336 0.00052 0.00000 0.01293 0.01298 -0.45039 D84 -2.53228 -0.00023 0.00000 -0.00238 -0.00240 -2.53468 D85 0.50833 -0.00079 0.00000 -0.01685 -0.01686 0.49147 D86 -1.20927 -0.00071 0.00000 -0.01719 -0.01715 -1.22642 D87 0.05722 0.00152 0.00000 0.03911 0.03956 0.09678 D88 2.08566 0.00575 0.00000 0.08061 0.08096 2.16661 D89 -1.98680 -0.00038 0.00000 0.02522 0.02520 -1.96160 D90 -0.05722 -0.00152 0.00000 -0.03911 -0.03956 -0.09679 D91 -2.08566 -0.00575 0.00000 -0.08061 -0.08096 -2.16662 D92 1.98680 0.00038 0.00000 -0.02521 -0.02520 1.96160 D93 0.45637 0.00257 0.00000 0.01345 0.01334 0.46971 D94 1.56449 0.00246 0.00000 0.01107 0.01095 1.57545 D95 -1.56449 -0.00246 0.00000 -0.01107 -0.01095 -1.57545 D96 -0.45637 -0.00257 0.00000 -0.01345 -0.01334 -0.46971 D97 2.58753 0.00006 0.00000 0.00119 0.00119 2.58873 D98 -2.58753 -0.00006 0.00000 -0.00119 -0.00119 -2.58873 Item Value Threshold Converged? Maximum Force 0.015322 0.000450 NO RMS Force 0.003645 0.000300 NO Maximum Displacement 0.126709 0.001800 NO RMS Displacement 0.031264 0.001200 NO Predicted change in Energy=-8.134556D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.717630 0.966514 0.024620 2 6 0 -1.702682 1.617519 0.789029 3 6 0 -1.702671 -1.073395 0.789020 4 6 0 -0.717626 -0.422376 0.024615 5 1 0 -0.112284 1.513291 -0.695066 6 1 0 -0.112277 -0.969144 -0.695076 7 6 0 -3.454995 0.975598 -0.270425 8 1 0 -3.227266 1.644617 -1.082583 9 6 0 -3.454995 -0.431466 -0.270432 10 1 0 -3.227259 -1.100480 -1.082593 11 1 0 -1.832569 -2.149850 0.687879 12 1 0 -1.832583 2.693975 0.687898 13 6 0 -2.091518 -0.504811 2.137442 14 1 0 -3.071598 -0.900468 2.430665 15 1 0 -1.380750 -0.881989 2.887045 16 6 0 -2.091522 1.048923 2.137447 17 1 0 -3.071602 1.444572 2.430677 18 1 0 -1.380753 1.426099 2.887051 19 8 0 -4.538327 -0.883534 0.499630 20 8 0 -4.538330 1.427656 0.499641 21 6 0 -5.175471 0.272058 1.053527 22 1 0 -6.233470 0.272058 0.770459 23 1 0 -5.028685 0.272052 2.138187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406576 0.000000 3 C 2.390783 2.690914 0.000000 4 C 1.388890 2.390782 1.406576 0.000000 5 H 1.087822 2.177790 3.379762 2.152020 0.000000 6 H 2.152019 3.379761 2.177789 1.087822 2.482436 7 C 2.753234 2.145950 2.896797 3.087809 3.412206 8 H 2.825596 2.414130 3.635228 3.434624 3.141740 9 C 3.087810 2.896791 2.145961 2.753239 3.890515 10 H 3.434621 3.635220 2.414133 2.825596 4.084733 11 H 3.375607 3.770964 1.088971 2.160366 4.276742 12 H 2.160365 1.088971 3.770965 3.375606 2.503204 13 C 2.918284 2.544346 1.514176 2.521589 4.001650 14 H 3.849134 3.302901 2.144496 3.399828 4.934973 15 H 3.471335 3.279155 2.131192 2.973968 4.491981 16 C 2.521588 1.514176 2.544345 2.918282 3.486567 17 H 3.399829 2.144496 3.302903 3.849135 4.304946 18 H 2.973964 2.131192 3.279152 3.471332 3.801076 19 O 4.271538 3.792084 2.856700 3.877636 5.173193 20 O 3.877633 2.856692 3.792091 4.271539 4.585252 21 C 4.627447 3.733696 3.733704 4.627449 5.498554 22 H 5.609191 4.726377 4.726386 5.609193 6.415398 23 H 4.851251 3.833119 3.833125 4.851252 5.808527 6 7 8 9 10 6 H 0.000000 7 C 3.890516 0.000000 8 H 4.084736 1.076591 0.000000 9 C 3.412211 1.407064 2.240886 0.000000 10 H 3.141741 2.240888 2.745097 1.076591 0.000000 11 H 2.503205 3.649525 4.413354 2.550190 2.486144 12 H 4.276741 2.550180 2.486141 3.649520 4.413349 13 C 3.486568 3.138232 4.034666 2.768087 3.466028 14 H 4.304945 3.310967 4.341037 2.768191 3.522388 15 H 3.801080 4.209838 5.054831 3.804619 4.383533 16 C 4.001649 2.768083 3.466030 3.138231 4.034661 17 H 4.934974 2.768190 3.522393 3.310967 4.341036 18 H 4.491977 3.804613 4.383533 4.209837 5.054826 19 O 4.585256 2.285381 3.257888 1.403913 2.066252 20 O 5.173195 1.403913 2.066252 2.285380 3.257890 21 C 5.498557 2.282073 3.200374 2.282072 3.200375 22 H 6.415402 3.049316 3.788792 3.049315 3.788795 23 H 5.808530 2.961906 3.937309 2.961905 3.937309 11 12 13 14 15 11 H 0.000000 12 H 4.843824 0.000000 13 C 2.207813 3.521428 0.000000 14 H 2.476581 4.182393 1.096850 0.000000 15 H 2.578361 4.222312 1.099709 1.751454 0.000000 16 C 3.521427 2.207813 1.553734 2.201511 2.189866 17 H 4.182394 2.476581 2.201511 2.345040 2.912068 18 H 4.222311 2.578359 2.189866 2.912071 2.308088 19 O 2.993346 4.489439 2.968625 2.424969 3.958541 20 O 4.489446 2.993337 3.521890 3.361594 4.583063 21 C 4.144193 4.144185 3.359935 2.774456 4.369614 22 H 5.023981 5.023972 4.430342 3.758794 5.418547 23 H 4.264289 4.264283 3.038168 2.300117 3.898721 16 17 18 19 20 16 C 0.000000 17 H 1.096850 0.000000 18 H 1.099709 1.751453 0.000000 19 O 3.521887 3.361592 4.583062 0.000000 20 O 2.968622 2.424969 3.958537 2.311190 0.000000 21 C 3.359933 2.774454 4.369612 1.431135 1.431135 22 H 4.430340 3.758792 5.418545 2.069360 2.069359 23 H 3.038167 2.300114 3.898721 2.064146 2.064146 21 22 23 21 C 0.000000 22 H 1.095211 0.000000 23 H 1.094547 1.822686 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.081846 0.694451 -0.689074 2 6 0 1.099823 1.345457 0.079222 3 6 0 1.099833 -1.345457 0.079213 4 6 0 2.081849 -0.694439 -0.689079 5 1 0 2.684343 1.241228 -1.411147 6 1 0 2.684350 -1.241207 -1.411157 7 6 0 -0.656663 0.703536 -0.973298 8 1 0 -0.432146 1.372555 -1.786350 9 6 0 -0.656664 -0.703528 -0.973305 10 1 0 -0.432140 -1.372542 -1.786360 11 1 0 0.969536 -2.421912 -0.021414 12 1 0 0.969524 2.421912 -0.021395 13 6 0 0.716319 -0.776873 1.429161 14 1 0 -0.262594 -1.172529 1.726256 15 1 0 1.430044 -1.154051 2.175950 16 6 0 0.716316 0.776861 1.429167 17 1 0 -0.262598 1.172511 1.726268 18 1 0 1.430041 1.154037 2.175956 19 8 0 -1.736944 -1.155595 -0.198967 20 8 0 -1.736946 1.155595 -0.198956 21 6 0 -2.371894 -0.000003 0.357444 22 1 0 -3.431003 -0.000003 0.078560 23 1 0 -2.220822 -0.000009 1.441515 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9262839 1.0713772 0.9989333 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 658.5447795202 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= 9.02D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_2\IRC calcs\exo\E2_exo_IRCTSE_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 -0.001292 0.000000 Ang= 0.15 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -500.492046295 A.U. after 12 cycles NFock= 12 Conv=0.10D-07 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007117155 -0.006343130 -0.000474838 2 6 -0.019070400 -0.002774527 -0.008922901 3 6 -0.019070581 0.002774546 -0.008922668 4 6 0.007117278 0.006343201 -0.000474902 5 1 -0.000315286 0.000765806 0.000090047 6 1 -0.000315291 -0.000765859 0.000090057 7 6 0.010981233 0.022710725 0.016306257 8 1 -0.002974763 -0.003764468 -0.006281498 9 6 0.010981324 -0.022710977 0.016306301 10 1 -0.002974848 0.003764558 -0.006281591 11 1 0.002905644 -0.000628751 0.000938251 12 1 0.002905562 0.000628784 0.000938292 13 6 0.001504242 -0.001402168 0.003826165 14 1 0.001427969 -0.000639922 -0.000628173 15 1 -0.000150757 0.001014532 -0.000311813 16 6 0.001504120 0.001402251 0.003826501 17 1 0.001427993 0.000639890 -0.000628230 18 1 -0.000150715 -0.001014590 -0.000311896 19 8 -0.002446931 0.008676063 -0.004075347 20 8 -0.002446957 -0.008676024 -0.004075295 21 6 0.008390538 0.000000083 -0.005690932 22 1 -0.001962401 -0.000000028 0.002923284 23 1 -0.004384128 0.000000004 0.001834929 ------------------------------------------------------------------- Cartesian Forces: Max 0.022710977 RMS 0.007033849 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009563177 RMS 0.001959225 Search for a local minimum. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.02D-02 DEPred=-8.13D-03 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 3.91D-01 DXNew= 5.0454D-01 1.1725D+00 Trust test= 1.25D+00 RLast= 3.91D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00950 0.01353 0.01669 0.02038 0.02137 Eigenvalues --- 0.02194 0.02245 0.02566 0.02708 0.03167 Eigenvalues --- 0.03318 0.03483 0.03503 0.03939 0.04250 Eigenvalues --- 0.04262 0.04641 0.05004 0.05455 0.05541 Eigenvalues --- 0.05827 0.06168 0.06603 0.06737 0.06942 Eigenvalues --- 0.07147 0.07279 0.07586 0.07690 0.08774 Eigenvalues --- 0.09548 0.09708 0.10572 0.12169 0.12756 Eigenvalues --- 0.14034 0.15465 0.15529 0.16080 0.18330 Eigenvalues --- 0.20783 0.24703 0.26792 0.27736 0.30082 Eigenvalues --- 0.31340 0.32575 0.32586 0.33043 0.33712 Eigenvalues --- 0.33992 0.34861 0.34867 0.35356 0.35373 Eigenvalues --- 0.36688 0.36801 0.37911 0.39295 0.40646 Eigenvalues --- 0.41386 0.43084 0.46102 RFO step: Lambda=-1.04540203D-02 EMin= 9.49916961D-03 Quartic linear search produced a step of 0.78330. Iteration 1 RMS(Cart)= 0.03101814 RMS(Int)= 0.00321264 Iteration 2 RMS(Cart)= 0.00219268 RMS(Int)= 0.00220690 Iteration 3 RMS(Cart)= 0.00000846 RMS(Int)= 0.00220688 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00220688 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65804 0.00578 0.02355 0.01723 0.04140 2.69944 R2 2.62462 -0.00383 -0.02581 -0.01204 -0.03648 2.58814 R3 2.05569 0.00015 0.00366 0.00032 0.00398 2.05966 R4 4.05526 -0.00956 0.00218 -0.20296 -0.20071 3.85455 R5 2.05786 0.00019 -0.00090 0.00095 0.00005 2.05790 R6 2.86138 0.00213 0.00998 0.01001 0.01935 2.88073 R7 2.65804 0.00578 0.02355 0.01723 0.04140 2.69944 R8 4.05528 -0.00956 0.00218 -0.20296 -0.20071 3.85457 R9 2.05786 0.00019 -0.00090 0.00095 0.00005 2.05790 R10 2.86138 0.00213 0.00998 0.01001 0.01935 2.88073 R11 2.05569 0.00015 0.00366 0.00032 0.00398 2.05966 R12 2.03446 0.00177 0.00469 0.00722 0.01190 2.04637 R13 2.65897 0.00908 0.00918 0.03649 0.04657 2.70553 R14 2.65301 -0.00380 -0.01253 -0.01015 -0.02150 2.63151 R15 2.03446 0.00177 0.00469 0.00722 0.01190 2.04637 R16 2.65301 -0.00380 -0.01253 -0.01015 -0.02150 2.63151 R17 2.07275 -0.00087 -0.01738 -0.00336 -0.02140 2.05134 R18 2.07815 -0.00066 -0.01542 -0.00166 -0.01708 2.06107 R19 2.93613 0.00059 0.01890 0.00330 0.02160 2.95773 R20 4.34659 0.00061 0.04281 0.00713 0.04952 4.39611 R21 2.07275 -0.00087 -0.01738 -0.00336 -0.02140 2.05134 R22 2.07815 -0.00066 -0.01542 -0.00166 -0.01708 2.06107 R23 4.34659 0.00061 0.04281 0.00713 0.04952 4.39611 R24 2.70445 -0.00309 -0.03143 -0.01516 -0.04761 2.65685 R25 2.70445 -0.00309 -0.03144 -0.01516 -0.04761 2.65684 R26 2.06965 0.00114 -0.00441 0.00579 0.00138 2.07103 R27 2.06839 0.00103 -0.00447 0.00539 0.00147 2.06986 A1 2.05199 0.00003 -0.00510 -0.00441 -0.01115 2.04084 A2 2.11369 -0.00084 -0.00067 -0.00612 -0.00659 2.10710 A3 2.09744 0.00072 0.00035 0.00892 0.00921 2.10665 A4 1.73666 0.00152 0.05299 0.01975 0.07329 1.80995 A5 2.08355 -0.00048 -0.01787 -0.01318 -0.03526 2.04830 A6 2.08289 -0.00093 -0.01156 -0.01883 -0.03404 2.04885 A7 1.72383 0.00068 0.01013 0.02796 0.03871 1.76254 A8 1.68870 0.00014 -0.00659 0.01476 0.00958 1.69828 A9 2.00785 0.00025 0.00326 0.00159 0.00192 2.00976 A10 1.73666 0.00152 0.05299 0.01975 0.07329 1.80995 A11 2.08355 -0.00048 -0.01787 -0.01318 -0.03526 2.04830 A12 2.08289 -0.00093 -0.01156 -0.01883 -0.03404 2.04885 A13 1.72383 0.00068 0.01013 0.02796 0.03871 1.76254 A14 1.68870 0.00014 -0.00659 0.01476 0.00958 1.69828 A15 2.00785 0.00025 0.00326 0.00159 0.00192 2.00977 A16 2.05199 0.00003 -0.00510 -0.00441 -0.01115 2.04084 A17 2.09743 0.00072 0.00035 0.00892 0.00921 2.10665 A18 2.11369 -0.00084 -0.00067 -0.00612 -0.00659 2.10710 A19 1.58462 0.00233 0.04051 0.05079 0.09326 1.67788 A20 1.87458 -0.00022 -0.00494 0.00880 0.00297 1.87755 A21 1.83691 0.00319 0.03577 0.04045 0.07603 1.91294 A22 2.24135 -0.00279 -0.04686 -0.05971 -0.10926 2.13209 A23 1.95726 0.00206 0.01277 0.01133 0.00949 1.96675 A24 1.89864 -0.00229 -0.00575 -0.01337 -0.02090 1.87774 A25 1.87458 -0.00022 -0.00494 0.00880 0.00297 1.87755 A26 1.58461 0.00233 0.04051 0.05079 0.09326 1.67788 A27 1.83691 0.00319 0.03577 0.04045 0.07603 1.91294 A28 2.24135 -0.00279 -0.04686 -0.05971 -0.10926 2.13209 A29 1.89864 -0.00229 -0.00575 -0.01337 -0.02090 1.87774 A30 1.95726 0.00206 0.01277 0.01133 0.00949 1.96675 A31 1.90930 -0.00065 -0.00697 -0.00428 -0.01144 1.89787 A32 1.88836 0.00049 0.00361 0.00826 0.01250 1.90085 A33 1.95574 -0.00010 -0.01027 -0.00522 -0.01639 1.93936 A34 1.84582 0.00021 -0.00010 0.00603 0.00595 1.85177 A35 1.93983 0.00049 0.00758 0.00253 0.01089 1.95072 A36 1.92088 -0.00042 0.00674 -0.00652 -0.00026 1.92063 A37 2.14409 -0.00066 -0.00196 -0.00992 -0.01307 2.13102 A38 1.95574 -0.00010 -0.01028 -0.00522 -0.01639 1.93936 A39 1.90930 -0.00065 -0.00697 -0.00428 -0.01144 1.89787 A40 1.88836 0.00049 0.00361 0.00826 0.01250 1.90085 A41 1.93983 0.00049 0.00758 0.00253 0.01089 1.95072 A42 1.92088 -0.00042 0.00674 -0.00652 -0.00026 1.92063 A43 1.84582 0.00021 -0.00010 0.00603 0.00595 1.85177 A44 2.14409 -0.00066 -0.00196 -0.00992 -0.01307 2.13103 A45 1.87112 0.00215 -0.00267 0.01479 0.01321 1.88433 A46 1.87112 0.00215 -0.00267 0.01479 0.01321 1.88433 A47 1.87969 0.00008 0.01402 -0.00798 0.00326 1.88295 A48 1.90715 0.00034 0.01457 0.00552 0.01941 1.92655 A49 1.90057 0.00085 0.00211 0.01508 0.01847 1.91904 A50 1.90715 0.00034 0.01457 0.00552 0.01940 1.92655 A51 1.90057 0.00085 0.00211 0.01508 0.01847 1.91904 A52 1.96674 -0.00236 -0.04394 -0.03232 -0.07680 1.88994 A53 1.06982 0.00033 -0.00206 0.00091 -0.00073 1.06909 A54 1.81328 -0.00162 0.00091 -0.01713 -0.01652 1.79676 A55 1.81328 -0.00162 0.00091 -0.01713 -0.01652 1.79676 D1 -1.12680 0.00075 0.02599 0.02171 0.04811 -1.07869 D2 -2.97267 -0.00086 -0.01441 -0.01980 -0.03120 -3.00387 D3 0.67702 0.00157 0.04778 0.04568 0.09235 0.76937 D4 1.80118 0.00039 -0.00549 0.01440 0.00884 1.81002 D5 -0.04469 -0.00122 -0.04588 -0.02711 -0.07047 -0.11517 D6 -2.67819 0.00121 0.01630 0.03837 0.05308 -2.62511 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.93005 -0.00055 -0.03127 -0.00914 -0.04128 2.88877 D9 -2.93006 0.00055 0.03127 0.00915 0.04128 -2.88878 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -1.29054 0.00142 0.01830 0.03256 0.05056 -1.23998 D12 0.99528 -0.00068 -0.01693 -0.00812 -0.02643 0.96884 D13 3.01635 -0.00186 -0.00875 0.00002 -0.01078 3.00557 D14 0.83780 0.00155 0.01585 0.03253 0.05065 0.88846 D15 3.12362 -0.00055 -0.01938 -0.00815 -0.02634 3.09728 D16 -1.13849 -0.00173 -0.01121 -0.00001 -0.01069 -1.14918 D17 2.87485 0.00198 0.01986 0.04348 0.06394 2.93878 D18 -1.12252 -0.00011 -0.01537 0.00279 -0.01306 -1.13558 D19 0.89856 -0.00129 -0.00719 0.01093 0.00260 0.90115 D20 -0.64248 -0.00142 -0.04359 -0.04267 -0.08486 -0.72734 D21 -2.80195 -0.00151 -0.04099 -0.03920 -0.07954 -2.88149 D22 1.47834 -0.00168 -0.03919 -0.04855 -0.08723 1.39111 D23 1.18856 0.00021 0.01193 -0.01546 -0.00308 1.18547 D24 -0.97091 0.00012 0.01453 -0.01199 0.00224 -0.96868 D25 -2.97381 -0.00005 0.01633 -0.02134 -0.00545 -2.97926 D26 2.98606 0.00110 0.02078 0.02391 0.04613 3.03219 D27 0.82659 0.00101 0.02337 0.02738 0.05145 0.87804 D28 -1.17631 0.00084 0.02517 0.01803 0.04376 -1.13254 D29 1.12680 -0.00075 -0.02599 -0.02171 -0.04811 1.07869 D30 -1.80118 -0.00039 0.00549 -0.01440 -0.00884 -1.81002 D31 2.97266 0.00086 0.01441 0.01980 0.03120 3.00387 D32 0.04468 0.00122 0.04588 0.02711 0.07048 0.11516 D33 -0.67701 -0.00157 -0.04778 -0.04568 -0.09235 -0.76937 D34 2.67819 -0.00121 -0.01630 -0.03837 -0.05308 2.62511 D35 -0.99527 0.00068 0.01693 0.00812 0.02643 -0.96884 D36 1.29055 -0.00142 -0.01830 -0.03256 -0.05056 1.23998 D37 -3.01635 0.00186 0.00875 -0.00002 0.01078 -3.00557 D38 -3.12362 0.00055 0.01938 0.00815 0.02634 -3.09728 D39 -0.83780 -0.00155 -0.01584 -0.03253 -0.05065 -0.88845 D40 1.13849 0.00173 0.01121 0.00001 0.01069 1.14918 D41 1.12252 0.00011 0.01537 -0.00279 0.01306 1.13558 D42 -2.87485 -0.00198 -0.01986 -0.04348 -0.06394 -2.93878 D43 -0.89856 0.00129 0.00719 -0.01093 -0.00260 -0.90115 D44 2.80194 0.00151 0.04099 0.03920 0.07954 2.88148 D45 -1.47835 0.00168 0.03919 0.04855 0.08723 -1.39112 D46 0.64247 0.00142 0.04359 0.04267 0.08486 0.72733 D47 0.97091 -0.00012 -0.01453 0.01199 -0.00224 0.96868 D48 2.97381 0.00005 -0.01633 0.02134 0.00545 2.97926 D49 -1.18856 -0.00021 -0.01193 0.01546 0.00308 -1.18547 D50 -0.82659 -0.00101 -0.02337 -0.02738 -0.05145 -0.87804 D51 1.17631 -0.00084 -0.02517 -0.01803 -0.04376 1.13254 D52 -2.98606 -0.00110 -0.02078 -0.02391 -0.04613 -3.03219 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -1.84120 -0.00152 -0.02715 -0.04595 -0.06758 -1.90878 D55 1.97984 0.00249 0.03632 0.04500 0.07978 2.05962 D56 1.84121 0.00152 0.02715 0.04594 0.06758 1.90879 D57 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D58 -2.46213 0.00401 0.06348 0.09095 0.14736 -2.31477 D59 -1.97984 -0.00249 -0.03632 -0.04500 -0.07978 -2.05962 D60 2.46214 -0.00401 -0.06348 -0.09095 -0.14736 2.31478 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 -1.94421 0.00068 0.00940 0.00363 0.01449 -1.92973 D63 2.64145 -0.00404 -0.05436 -0.07535 -0.13411 2.50734 D64 0.06025 0.00098 0.01886 0.02790 0.04663 0.10689 D65 1.94421 -0.00068 -0.00940 -0.00363 -0.01449 1.92973 D66 -0.06025 -0.00098 -0.01886 -0.02791 -0.04664 -0.10688 D67 -2.64146 0.00404 0.05436 0.07536 0.13411 -2.50735 D68 -1.71843 0.00019 0.00263 0.02308 0.02659 -1.69184 D69 2.53468 -0.00017 0.00188 0.01231 0.01448 2.54916 D70 0.45038 -0.00006 -0.01016 0.01514 0.00512 0.45550 D71 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D72 2.14226 -0.00056 -0.01090 -0.00747 -0.01867 2.12359 D73 -2.10203 -0.00026 -0.00244 -0.00254 -0.00480 -2.10683 D74 -2.14226 0.00056 0.01090 0.00747 0.01867 -2.12359 D75 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D76 2.03890 0.00029 0.00846 0.00493 0.01387 2.05277 D77 2.10203 0.00026 0.00244 0.00254 0.00480 2.10684 D78 -2.03889 -0.00029 -0.00846 -0.00493 -0.01387 -2.05276 D79 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D80 -0.49147 0.00011 0.01321 -0.01638 -0.00324 -0.49470 D81 1.22642 -0.00086 0.01343 -0.02711 -0.01380 1.21262 D82 1.71842 -0.00019 -0.00263 -0.02308 -0.02659 1.69184 D83 -0.45039 0.00006 0.01016 -0.01513 -0.00512 -0.45550 D84 -2.53468 0.00017 -0.00188 -0.01231 -0.01448 -2.54917 D85 0.49147 -0.00011 -0.01321 0.01638 0.00323 0.49471 D86 -1.22642 0.00086 -0.01343 0.02711 0.01380 -1.21262 D87 0.09678 0.00166 0.03099 0.04482 0.07686 0.17365 D88 2.16661 0.00230 0.06341 0.04991 0.11341 2.28002 D89 -1.96160 0.00014 0.01974 0.02317 0.04244 -1.91916 D90 -0.09679 -0.00166 -0.03099 -0.04482 -0.07686 -0.17365 D91 -2.16662 -0.00230 -0.06341 -0.04991 -0.11340 -2.28002 D92 1.96160 -0.00014 -0.01974 -0.02317 -0.04244 1.91916 D93 0.46971 0.00060 0.01045 0.00582 0.01560 0.48531 D94 1.57545 0.00045 0.00858 0.00153 0.00999 1.58544 D95 -1.57545 -0.00045 -0.00858 -0.00153 -0.00999 -1.58544 D96 -0.46971 -0.00060 -0.01045 -0.00582 -0.01560 -0.48531 D97 2.58873 0.00008 0.00094 0.00214 0.00280 2.59153 D98 -2.58873 -0.00008 -0.00093 -0.00214 -0.00280 -2.59153 Item Value Threshold Converged? Maximum Force 0.009563 0.000450 NO RMS Force 0.001959 0.000300 NO Maximum Displacement 0.151731 0.001800 NO RMS Displacement 0.031550 0.001200 NO Predicted change in Energy=-8.599331D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.688564 0.956862 0.044515 2 6 0 -1.744307 1.603853 0.756820 3 6 0 -1.744297 -1.059728 0.756811 4 6 0 -0.688561 -0.412723 0.044510 5 1 0 -0.067499 1.513355 -0.657293 6 1 0 -0.067493 -0.969207 -0.657303 7 6 0 -3.429788 0.987918 -0.212882 8 1 0 -3.261982 1.564325 -1.114131 9 6 0 -3.429789 -0.443788 -0.212890 10 1 0 -3.261976 -1.020188 -1.114141 11 1 0 -1.828731 -2.140528 0.653592 12 1 0 -1.828745 2.684653 0.653612 13 6 0 -2.101029 -0.510525 2.133388 14 1 0 -3.064351 -0.913095 2.430561 15 1 0 -1.379571 -0.884341 2.860934 16 6 0 -2.101032 1.054638 2.133394 17 1 0 -3.064355 1.457200 2.430574 18 1 0 -1.379574 1.428452 2.860940 19 8 0 -4.554553 -0.864542 0.492109 20 8 0 -4.554555 1.408663 0.492120 21 6 0 -5.169457 0.272058 1.045920 22 1 0 -6.242585 0.272058 0.823455 23 1 0 -5.044066 0.272053 2.134043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.428485 0.000000 3 C 2.385072 2.663580 0.000000 4 C 1.369585 2.385071 1.428484 0.000000 5 H 1.089927 2.195357 3.381138 2.141967 0.000000 6 H 2.141966 3.381137 2.195356 1.089927 2.482562 7 C 2.753457 2.039742 2.823834 3.089073 3.431993 8 H 2.886859 2.409431 3.562224 3.445818 3.227386 9 C 3.089075 2.823830 2.039751 2.753461 3.915723 10 H 3.445817 3.562219 2.409434 2.886858 4.102710 11 H 3.356304 3.746755 1.088996 2.157841 4.262771 12 H 2.157841 1.088996 3.746755 3.356303 2.488454 13 C 2.917476 2.548094 1.524416 2.523498 4.002403 14 H 3.851534 3.298325 2.136698 3.404114 4.940002 15 H 3.435074 3.278938 2.142689 2.938055 4.455155 16 C 2.523498 1.524417 2.548094 2.917475 3.483334 17 H 3.404114 2.136700 3.298327 3.851534 4.303397 18 H 2.938051 2.142689 3.278936 3.435070 3.755891 19 O 4.296943 3.749737 2.829434 3.917956 5.206646 20 O 3.917953 2.829427 3.749742 4.296942 4.633118 21 C 4.642216 3.686314 3.686320 4.642217 5.520120 22 H 5.650030 4.691761 4.691767 5.650032 6.470326 23 H 4.879086 3.815605 3.815610 4.879087 5.839401 6 7 8 9 10 6 H 0.000000 7 C 3.915722 0.000000 8 H 4.102711 1.082891 0.000000 9 C 3.431997 1.431706 2.207467 0.000000 10 H 3.227387 2.207468 2.584512 1.082890 0.000000 11 H 2.488453 3.619577 4.347987 2.488595 2.536579 12 H 4.262770 2.488586 2.536576 3.619573 4.347982 13 C 3.483334 3.084788 4.024822 2.697235 3.486258 14 H 4.303395 3.276459 4.329146 2.709543 3.551821 15 H 3.755895 4.142112 5.033943 3.721004 4.400355 16 C 4.002402 2.697232 3.486260 3.084789 4.024820 17 H 4.940002 2.709544 3.551825 3.276461 4.329146 18 H 4.455150 3.720999 4.400354 4.142112 5.033939 19 O 4.633121 2.278973 3.185928 1.392534 2.067611 20 O 5.206647 1.392535 2.067611 2.278972 3.185930 21 C 5.520122 2.263512 3.158201 2.263511 3.158203 22 H 6.470328 3.081927 3.782616 3.081926 3.782619 23 H 5.839402 2.937076 3.923828 2.937075 3.923828 11 12 13 14 15 11 H 0.000000 12 H 4.825181 0.000000 13 C 2.218299 3.531719 0.000000 14 H 2.488165 4.198578 1.085525 0.000000 15 H 2.579168 4.220397 1.090671 1.739118 0.000000 16 C 3.531720 2.218298 1.565163 2.210941 2.193048 17 H 4.198580 2.488165 2.210941 2.370295 2.916595 18 H 4.220396 2.579166 2.193048 2.916597 2.312793 19 O 3.014020 4.478046 2.973030 2.445538 3.961342 20 O 4.478052 3.014012 3.520914 3.371768 4.577081 21 C 4.139437 4.139430 3.348175 2.784473 4.358299 22 H 5.033043 5.033035 4.413711 3.753471 5.397914 23 H 4.283766 4.283760 3.045307 2.326321 3.910772 16 17 18 19 20 16 C 0.000000 17 H 1.085524 0.000000 18 H 1.090671 1.739118 0.000000 19 O 3.520914 3.371769 4.577082 0.000000 20 O 2.973027 2.445538 3.961339 2.273206 0.000000 21 C 3.348174 2.784472 4.358298 1.405942 1.405942 22 H 4.413709 3.753470 5.397913 2.061820 2.061820 23 H 3.045306 2.326319 3.910772 2.056069 2.056068 21 22 23 21 C 0.000000 22 H 1.095944 0.000000 23 H 1.095325 1.775975 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.117151 0.684796 -0.659390 2 6 0 1.059786 1.331790 0.050502 3 6 0 1.059793 -1.331791 0.050498 4 6 0 2.117153 -0.684789 -0.659393 5 1 0 2.739816 1.241287 -1.359781 6 1 0 2.739820 -1.241275 -1.359786 7 6 0 -0.623479 0.715855 -0.923043 8 1 0 -0.453616 1.292260 -1.823907 9 6 0 -0.623480 -0.715851 -0.923048 10 1 0 -0.453612 -1.292253 -1.823912 11 1 0 0.975594 -2.412591 -0.052911 12 1 0 0.975584 2.412590 -0.052900 13 6 0 0.699922 -0.782585 1.426256 14 1 0 -0.264077 -1.185153 1.721231 15 1 0 1.419716 -1.156401 2.155448 16 6 0 0.699920 0.782578 1.426260 17 1 0 -0.264078 1.185142 1.721239 18 1 0 1.419717 1.156392 2.155450 19 8 0 -1.749851 -1.136603 -0.220617 20 8 0 -1.749851 1.136603 -0.220610 21 6 0 -2.366016 -0.000001 0.331787 22 1 0 -3.438633 -0.000001 0.106875 23 1 0 -2.243108 -0.000004 1.420194 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9724504 1.0758481 1.0001881 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 661.6751040516 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= 9.82D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_2\IRC calcs\exo\E2_exo_IRCTSE_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.000001 0.004026 0.000000 Ang= 0.46 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) = -500.506585268 A.U. after 12 cycles NFock= 12 Conv=0.86D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003024180 -0.004711069 -0.007509327 2 6 -0.034898171 -0.005858993 -0.009335770 3 6 -0.034897868 0.005859127 -0.009336105 4 6 0.003024123 0.004710864 -0.007509028 5 1 0.001094320 0.000151764 0.002921514 6 1 0.001094468 -0.000151849 0.002921375 7 6 0.033789789 0.029409581 0.010647914 8 1 -0.004657378 -0.001487912 -0.003034490 9 6 0.033790155 -0.029409666 0.010647781 10 1 -0.004657535 0.001487959 -0.003034611 11 1 0.001393283 -0.000991707 0.002400324 12 1 0.001393252 0.000991957 0.002400282 13 6 0.006646577 0.004997167 -0.002057735 14 1 -0.005360919 -0.001764931 0.002035545 15 1 0.003567658 -0.000398318 0.003308229 16 6 0.006646688 -0.004997359 -0.002058282 17 1 -0.005361019 0.001764999 0.002035583 18 1 0.003567743 0.000398343 0.003308330 19 8 -0.001002021 -0.007298972 -0.004433473 20 8 -0.001001894 0.007299165 -0.004433479 21 6 -0.006985647 -0.000000023 0.009924352 22 1 -0.001467395 -0.000000030 -0.003344658 23 1 0.001257613 -0.000000096 0.003535729 ------------------------------------------------------------------- Cartesian Forces: Max 0.034898171 RMS 0.010622941 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025798469 RMS 0.003741578 Search for a local minimum. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -1.45D-02 DEPred=-8.60D-03 R= 1.69D+00 TightC=F SS= 1.41D+00 RLast= 6.75D-01 DXNew= 8.4853D-01 2.0255D+00 Trust test= 1.69D+00 RLast= 6.75D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00019 0.00972 0.01422 0.01692 0.02149 Eigenvalues --- 0.02238 0.02307 0.02412 0.02719 0.03181 Eigenvalues --- 0.03435 0.03559 0.03714 0.04076 0.04342 Eigenvalues --- 0.04609 0.04650 0.05125 0.05711 0.05711 Eigenvalues --- 0.05811 0.06191 0.06539 0.06594 0.06826 Eigenvalues --- 0.06919 0.07136 0.07367 0.07640 0.08813 Eigenvalues --- 0.08951 0.09539 0.10595 0.12387 0.14291 Eigenvalues --- 0.14376 0.15274 0.15623 0.18544 0.19408 Eigenvalues --- 0.22961 0.24540 0.27380 0.27590 0.30035 Eigenvalues --- 0.31338 0.32586 0.32650 0.33301 0.33521 Eigenvalues --- 0.33980 0.34861 0.34867 0.35356 0.35379 Eigenvalues --- 0.36684 0.36801 0.39093 0.39521 0.41074 Eigenvalues --- 0.41101 0.45802 3.31864 RFO step: Lambda=-2.22445402D-02 EMin= 1.85345886D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.04788965 RMS(Int)= 0.01444024 Iteration 2 RMS(Cart)= 0.01851806 RMS(Int)= 0.00335136 Iteration 3 RMS(Cart)= 0.00006824 RMS(Int)= 0.00335085 Iteration 4 RMS(Cart)= 0.00000012 RMS(Int)= 0.00335085 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69944 0.00627 0.00000 0.07189 0.07279 2.77224 R2 2.58814 -0.00248 0.00000 -0.06486 -0.06280 2.52534 R3 2.05966 -0.00118 0.00000 0.00613 0.00613 2.06579 R4 3.85455 -0.02580 0.00000 -0.32874 -0.32866 3.52589 R5 2.05790 0.00065 0.00000 0.00052 0.00052 2.05842 R6 2.88073 0.00165 0.00000 0.03409 0.03309 2.91382 R7 2.69944 0.00627 0.00000 0.07189 0.07279 2.77224 R8 3.85457 -0.02580 0.00000 -0.32875 -0.32866 3.52591 R9 2.05790 0.00065 0.00000 0.00052 0.00052 2.05842 R10 2.88073 0.00165 0.00000 0.03409 0.03309 2.91381 R11 2.05966 -0.00118 0.00000 0.00613 0.00613 2.06579 R12 2.04637 0.00101 0.00000 0.02134 0.02134 2.06771 R13 2.70553 0.02028 0.00000 0.09366 0.09399 2.79952 R14 2.63151 0.00504 0.00000 -0.03743 -0.03553 2.59598 R15 2.04637 0.00101 0.00000 0.02134 0.02134 2.06771 R16 2.63151 0.00504 0.00000 -0.03743 -0.03553 2.59598 R17 2.05134 0.00512 0.00000 -0.03303 -0.03439 2.01696 R18 2.06107 0.00470 0.00000 -0.02629 -0.02629 2.03478 R19 2.95773 -0.00164 0.00000 0.03092 0.03036 2.98809 R20 4.39611 -0.00104 0.00000 0.04734 0.04661 4.44272 R21 2.05134 0.00512 0.00000 -0.03303 -0.03439 2.01695 R22 2.06107 0.00470 0.00000 -0.02629 -0.02629 2.03478 R23 4.39611 -0.00104 0.00000 0.04734 0.04662 4.44272 R24 2.65685 0.00992 0.00000 -0.07868 -0.07962 2.57723 R25 2.65684 0.00992 0.00000 -0.07868 -0.07962 2.57722 R26 2.07103 0.00212 0.00000 0.00447 0.00447 2.07550 R27 2.06986 0.00394 0.00000 0.00264 0.00398 2.07384 A1 2.04084 -0.00001 0.00000 -0.01522 -0.01748 2.02336 A2 2.10710 -0.00020 0.00000 -0.01189 -0.01127 2.09583 A3 2.10665 0.00066 0.00000 0.01567 0.01579 2.12244 A4 1.80995 -0.00278 0.00000 0.10038 0.10127 1.91122 A5 2.04830 0.00066 0.00000 -0.05303 -0.05830 1.99000 A6 2.04885 -0.00158 0.00000 -0.04824 -0.05300 1.99585 A7 1.76254 0.00065 0.00000 0.05029 0.05093 1.81346 A8 1.69828 0.00454 0.00000 0.00928 0.01122 1.70950 A9 2.00976 -0.00050 0.00000 0.00318 -0.00098 2.00879 A10 1.80995 -0.00278 0.00000 0.10038 0.10127 1.91121 A11 2.04830 0.00066 0.00000 -0.05303 -0.05830 1.99000 A12 2.04885 -0.00158 0.00000 -0.04824 -0.05300 1.99585 A13 1.76254 0.00065 0.00000 0.05029 0.05093 1.81346 A14 1.69828 0.00454 0.00000 0.00928 0.01122 1.70950 A15 2.00977 -0.00050 0.00000 0.00318 -0.00098 2.00879 A16 2.04084 -0.00001 0.00000 -0.01522 -0.01748 2.02336 A17 2.10665 0.00066 0.00000 0.01567 0.01579 2.12244 A18 2.10710 -0.00020 0.00000 -0.01189 -0.01127 2.09583 A19 1.67788 0.00256 0.00000 0.13092 0.13169 1.80957 A20 1.87755 -0.00021 0.00000 0.00434 0.00310 1.88066 A21 1.91294 0.00100 0.00000 0.10675 0.10597 2.01891 A22 2.13209 -0.00014 0.00000 -0.16296 -0.16584 1.96625 A23 1.96675 -0.00073 0.00000 0.01181 -0.01246 1.95429 A24 1.87774 -0.00173 0.00000 -0.03889 -0.04086 1.83687 A25 1.87755 -0.00021 0.00000 0.00434 0.00310 1.88065 A26 1.67788 0.00256 0.00000 0.13092 0.13169 1.80957 A27 1.91294 0.00100 0.00000 0.10675 0.10597 2.01891 A28 2.13209 -0.00014 0.00000 -0.16296 -0.16584 1.96625 A29 1.87774 -0.00173 0.00000 -0.03889 -0.04086 1.83688 A30 1.96675 -0.00073 0.00000 0.01181 -0.01246 1.95429 A31 1.89787 -0.00165 0.00000 -0.01573 -0.01625 1.88162 A32 1.90085 0.00080 0.00000 0.02035 0.02140 1.92225 A33 1.93936 0.00067 0.00000 -0.02390 -0.02524 1.91412 A34 1.85177 0.00062 0.00000 0.00610 0.00630 1.85808 A35 1.95072 0.00020 0.00000 0.01659 0.01800 1.96872 A36 1.92063 -0.00063 0.00000 -0.00176 -0.00262 1.91801 A37 2.13102 -0.00107 0.00000 -0.01917 -0.02120 2.10983 A38 1.93936 0.00067 0.00000 -0.02390 -0.02524 1.91412 A39 1.89787 -0.00165 0.00000 -0.01573 -0.01625 1.88162 A40 1.90085 0.00080 0.00000 0.02035 0.02140 1.92225 A41 1.95072 0.00020 0.00000 0.01659 0.01800 1.96872 A42 1.92063 -0.00063 0.00000 -0.00176 -0.00262 1.91801 A43 1.85177 0.00062 0.00000 0.00610 0.00631 1.85808 A44 2.13103 -0.00107 0.00000 -0.01917 -0.02120 2.10983 A45 1.88433 0.00207 0.00000 0.02874 0.03032 1.91465 A46 1.88433 0.00207 0.00000 0.02874 0.03032 1.91465 A47 1.88295 -0.00088 0.00000 0.00200 -0.00148 1.88147 A48 1.92655 -0.00110 0.00000 0.02683 0.02726 1.95381 A49 1.91904 0.00043 0.00000 0.02738 0.02847 1.94751 A50 1.92655 -0.00110 0.00000 0.02683 0.02726 1.95381 A51 1.91904 0.00043 0.00000 0.02738 0.02847 1.94751 A52 1.88994 0.00220 0.00000 -0.10866 -0.10973 1.78021 A53 1.06909 0.00106 0.00000 0.00565 0.00643 1.07552 A54 1.79676 -0.00238 0.00000 -0.03989 -0.04017 1.75659 A55 1.79676 -0.00238 0.00000 -0.03989 -0.04017 1.75659 D1 -1.07869 -0.00223 0.00000 0.06805 0.06876 -1.00992 D2 -3.00387 -0.00154 0.00000 -0.03345 -0.02903 -3.03290 D3 0.76937 0.00088 0.00000 0.12084 0.11865 0.88802 D4 1.81002 -0.00022 0.00000 0.02076 0.02092 1.83094 D5 -0.11517 0.00048 0.00000 -0.08074 -0.07687 -0.19204 D6 -2.62511 0.00289 0.00000 0.07355 0.07081 -2.55430 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.88877 0.00188 0.00000 -0.05151 -0.05288 2.83589 D9 -2.88878 -0.00188 0.00000 0.05151 0.05288 -2.83590 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -1.23998 0.00067 0.00000 0.07768 0.07889 -1.16109 D12 0.96884 0.00165 0.00000 -0.03984 -0.04218 0.92667 D13 3.00557 0.00002 0.00000 -0.02667 -0.02982 2.97576 D14 0.88846 0.00060 0.00000 0.07825 0.08284 0.97130 D15 3.09728 0.00159 0.00000 -0.03928 -0.03823 3.05905 D16 -1.14918 -0.00005 0.00000 -0.02610 -0.02587 -1.17505 D17 2.93878 0.00154 0.00000 0.09657 0.09909 3.03787 D18 -1.13558 0.00252 0.00000 -0.02096 -0.02198 -1.15756 D19 0.90115 0.00089 0.00000 -0.00778 -0.00962 0.89153 D20 -0.72734 -0.00104 0.00000 -0.10974 -0.10716 -0.83450 D21 -2.88149 -0.00061 0.00000 -0.10402 -0.10267 -2.98416 D22 1.39111 -0.00087 0.00000 -0.11369 -0.11267 1.27844 D23 1.18547 -0.00209 0.00000 -0.00213 -0.00109 1.18438 D24 -0.96868 -0.00166 0.00000 0.00359 0.00340 -0.96527 D25 -2.97926 -0.00192 0.00000 -0.00608 -0.00660 -2.98586 D26 3.03219 0.00090 0.00000 0.06073 0.06278 3.09497 D27 0.87804 0.00133 0.00000 0.06645 0.06727 0.94531 D28 -1.13254 0.00107 0.00000 0.05677 0.05727 -1.07527 D29 1.07869 0.00223 0.00000 -0.06805 -0.06876 1.00992 D30 -1.81002 0.00022 0.00000 -0.02076 -0.02092 -1.83094 D31 3.00387 0.00154 0.00000 0.03345 0.02903 3.03290 D32 0.11516 -0.00048 0.00000 0.08074 0.07687 0.19203 D33 -0.76937 -0.00088 0.00000 -0.12084 -0.11865 -0.88801 D34 2.62511 -0.00289 0.00000 -0.07355 -0.07081 2.55431 D35 -0.96884 -0.00165 0.00000 0.03985 0.04218 -0.92667 D36 1.23998 -0.00067 0.00000 -0.07768 -0.07889 1.16109 D37 -3.00557 -0.00002 0.00000 0.02667 0.02982 -2.97575 D38 -3.09728 -0.00159 0.00000 0.03928 0.03823 -3.05905 D39 -0.88845 -0.00060 0.00000 -0.07825 -0.08284 -0.97129 D40 1.14918 0.00005 0.00000 0.02610 0.02587 1.17505 D41 1.13558 -0.00252 0.00000 0.02096 0.02198 1.15756 D42 -2.93878 -0.00154 0.00000 -0.09657 -0.09909 -3.03787 D43 -0.90115 -0.00089 0.00000 0.00778 0.00962 -0.89153 D44 2.88148 0.00061 0.00000 0.10402 0.10267 2.98415 D45 -1.39112 0.00087 0.00000 0.11369 0.11267 -1.27845 D46 0.72733 0.00104 0.00000 0.10974 0.10716 0.83450 D47 0.96868 0.00166 0.00000 -0.00359 -0.00340 0.96528 D48 2.97926 0.00192 0.00000 0.00608 0.00660 2.98586 D49 -1.18547 0.00209 0.00000 0.00212 0.00109 -1.18438 D50 -0.87804 -0.00133 0.00000 -0.06645 -0.06727 -0.94531 D51 1.13254 -0.00107 0.00000 -0.05677 -0.05728 1.07527 D52 -3.03219 -0.00090 0.00000 -0.06073 -0.06278 -3.09497 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -1.90878 -0.00310 0.00000 -0.08362 -0.07654 -1.98533 D55 2.05962 0.00015 0.00000 0.10712 0.10409 2.16371 D56 1.90879 0.00310 0.00000 0.08361 0.07654 1.98533 D57 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D58 -2.31477 0.00325 0.00000 0.19073 0.18063 -2.13414 D59 -2.05962 -0.00015 0.00000 -0.10711 -0.10409 -2.16371 D60 2.31478 -0.00325 0.00000 -0.19073 -0.18063 2.13415 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 -1.92973 0.00130 0.00000 0.01435 0.01700 -1.91272 D63 2.50734 -0.00192 0.00000 -0.20416 -0.20484 2.30250 D64 0.10689 0.00062 0.00000 0.05479 0.05377 0.16065 D65 1.92973 -0.00130 0.00000 -0.01435 -0.01700 1.91272 D66 -0.10688 -0.00062 0.00000 -0.05479 -0.05377 -0.16065 D67 -2.50735 0.00192 0.00000 0.20416 0.20484 -2.30251 D68 -1.69184 0.00073 0.00000 0.02794 0.02955 -1.66229 D69 2.54916 0.00029 0.00000 0.00878 0.00943 2.55859 D70 0.45550 0.00056 0.00000 -0.00225 -0.00183 0.45367 D71 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D72 2.12359 -0.00150 0.00000 -0.02550 -0.02619 2.09740 D73 -2.10683 -0.00102 0.00000 -0.00876 -0.00867 -2.11550 D74 -2.12359 0.00150 0.00000 0.02550 0.02619 -2.09739 D75 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D76 2.05277 0.00049 0.00000 0.01675 0.01752 2.07029 D77 2.10684 0.00102 0.00000 0.00876 0.00867 2.11551 D78 -2.05276 -0.00049 0.00000 -0.01675 -0.01752 -2.07028 D79 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 D80 -0.49470 -0.00074 0.00000 0.00514 0.00494 -0.48977 D81 1.21262 -0.00207 0.00000 -0.01907 -0.01926 1.19336 D82 1.69184 -0.00073 0.00000 -0.02794 -0.02955 1.66229 D83 -0.45550 -0.00056 0.00000 0.00225 0.00183 -0.45367 D84 -2.54917 -0.00029 0.00000 -0.00878 -0.00943 -2.55860 D85 0.49471 0.00074 0.00000 -0.00514 -0.00494 0.48977 D86 -1.21262 0.00207 0.00000 0.01907 0.01926 -1.19336 D87 0.17365 0.00100 0.00000 0.09198 0.09139 0.26503 D88 2.28002 -0.00155 0.00000 0.14199 0.14120 2.42122 D89 -1.91916 0.00075 0.00000 0.04167 0.03997 -1.87919 D90 -0.17365 -0.00100 0.00000 -0.09198 -0.09139 -0.26503 D91 -2.28002 0.00155 0.00000 -0.14199 -0.14120 -2.42122 D92 1.91916 -0.00075 0.00000 -0.04167 -0.03997 1.87919 D93 0.48531 -0.00049 0.00000 0.02068 0.01947 0.50478 D94 1.58544 -0.00006 0.00000 0.01528 0.01582 1.60126 D95 -1.58544 0.00006 0.00000 -0.01528 -0.01582 -1.60126 D96 -0.48531 0.00049 0.00000 -0.02068 -0.01947 -0.50478 D97 2.59153 -0.00021 0.00000 0.00270 0.00183 2.59336 D98 -2.59153 0.00021 0.00000 -0.00270 -0.00183 -2.59335 Item Value Threshold Converged? Maximum Force 0.025798 0.000450 NO RMS Force 0.003742 0.000300 NO Maximum Displacement 0.245705 0.001800 NO RMS Displacement 0.046631 0.001200 NO Predicted change in Energy=-2.107144D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.656858 0.940245 0.068272 2 6 0 -1.811868 1.581722 0.705893 3 6 0 -1.811860 -1.037596 0.705884 4 6 0 -0.656855 -0.396105 0.068267 5 1 0 -0.015003 1.513166 -0.606119 6 1 0 -0.014998 -0.969018 -0.606128 7 6 0 -3.380245 1.012786 -0.129452 8 1 0 -3.304723 1.434303 -1.136359 9 6 0 -3.380245 -0.468657 -0.129459 10 1 0 -3.304718 -0.890167 -1.136368 11 1 0 -1.834458 -2.120979 0.595070 12 1 0 -1.834472 2.665105 0.595090 13 6 0 -2.125073 -0.518558 2.123638 14 1 0 -3.062355 -0.932156 2.423015 15 1 0 -1.392666 -0.884959 2.822737 16 6 0 -2.125076 1.062672 2.123646 17 1 0 -3.062359 1.476262 2.423029 18 1 0 -1.392668 1.429070 2.822743 19 8 0 -4.550623 -0.829886 0.492526 20 8 0 -4.550625 1.374006 0.492538 21 6 0 -5.140238 0.272057 1.038468 22 1 0 -6.228292 0.272057 0.888725 23 1 0 -5.060584 0.272053 2.133002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467004 0.000000 3 C 2.377485 2.619318 0.000000 4 C 1.336350 2.377482 1.467004 0.000000 5 H 1.093170 2.225938 3.384735 2.124167 0.000000 6 H 2.124167 3.384733 2.225936 1.093169 2.482184 7 C 2.731518 1.865823 2.713242 3.072607 3.435468 8 H 2.950664 2.375761 3.425316 3.436964 3.333111 9 C 3.072611 2.713241 1.865830 2.731521 3.934422 10 H 3.436965 3.425312 2.375764 2.950664 4.108454 11 H 3.321950 3.704428 1.089270 2.153941 4.237957 12 H 2.153939 1.089269 3.704428 3.321948 2.465834 13 C 2.916897 2.553287 1.541924 2.528875 4.003982 14 H 3.851897 3.291171 2.126827 3.408610 4.943845 15 H 3.385241 3.277388 2.163351 2.892663 4.405225 16 C 2.528876 1.541926 2.553288 2.916897 3.479507 17 H 3.408610 2.126830 3.291173 3.851897 4.296915 18 H 2.892659 2.163351 3.277385 3.385236 3.696232 19 O 4.298227 3.655429 2.754903 3.940760 5.221950 20 O 3.940758 2.754897 3.655431 4.298225 4.668863 21 C 4.635563 3.592197 3.592201 4.635564 5.523862 22 H 5.671022 4.610146 4.610151 5.671022 6.509982 23 H 4.909418 3.782331 3.782334 4.909419 5.873758 6 7 8 9 10 6 H 0.000000 7 C 3.934419 0.000000 8 H 4.108454 1.094186 0.000000 9 C 3.435471 1.481443 2.154254 0.000000 10 H 3.333111 2.154255 2.324470 1.094185 0.000000 11 H 2.465832 3.568595 4.218952 2.375829 2.583494 12 H 4.237956 2.375823 2.583491 3.568593 4.218949 13 C 3.479505 2.999480 3.979047 2.579610 3.486731 14 H 4.296912 3.224738 4.281123 2.613620 3.567873 15 H 3.696235 4.033276 4.970853 3.583188 4.396645 16 C 4.003981 2.579609 3.486733 2.999483 3.979048 17 H 4.943845 2.613622 3.567876 3.224741 4.281125 18 H 4.405220 3.583184 4.396643 4.033277 4.970851 19 O 4.668865 2.269819 3.054846 1.373731 2.051636 20 O 5.221948 1.373733 2.051636 2.269819 3.054848 21 C 5.523862 2.238368 3.074053 2.238367 3.074055 22 H 6.509982 3.113958 3.741528 3.113957 3.741530 23 H 5.873758 2.913918 3.888778 2.913918 3.888779 11 12 13 14 15 11 H 0.000000 12 H 4.786085 0.000000 13 C 2.233547 3.543532 0.000000 14 H 2.502482 4.217736 1.067327 0.000000 15 H 2.585619 4.214328 1.076759 1.717517 0.000000 16 C 3.543535 2.233546 1.581230 2.224287 2.195090 17 H 4.217739 2.502482 2.224286 2.408418 2.919419 18 H 4.214327 2.585617 2.195090 2.919422 2.314028 19 O 3.009151 4.427523 2.939514 2.439711 3.924998 20 O 4.427527 3.009144 3.482181 3.355603 4.528295 21 C 4.105046 4.105040 3.300588 2.772129 4.308897 22 H 5.011849 5.011841 4.357348 3.718512 5.335013 23 H 4.301131 4.301124 3.040127 2.350988 3.907432 16 17 18 19 20 16 C 0.000000 17 H 1.067326 0.000000 18 H 1.076758 1.717518 0.000000 19 O 3.482184 3.355606 4.528297 0.000000 20 O 2.939512 2.439711 3.924995 2.203891 0.000000 21 C 3.300588 2.772129 4.308898 1.363809 1.363809 22 H 4.357347 3.718512 5.335013 2.045928 2.045927 23 H 3.040127 2.350987 3.907434 2.040953 2.040951 21 22 23 21 C 0.000000 22 H 1.098309 0.000000 23 H 1.097428 1.706390 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.156911 0.668177 -0.608872 2 6 0 0.991143 1.309658 0.008855 3 6 0 0.991146 -1.309660 0.008857 4 6 0 2.156911 -0.668174 -0.608872 5 1 0 2.810232 1.241093 -1.272164 6 1 0 2.810233 -1.241090 -1.272164 7 6 0 -0.562686 0.740721 -0.853248 8 1 0 -0.469916 1.162235 -1.858714 9 6 0 -0.562689 -0.740722 -0.853249 10 1 0 -0.469915 -1.162236 -1.858715 11 1 0 0.970449 -2.393043 -0.102324 12 1 0 0.970443 2.393041 -0.102323 13 6 0 0.653678 -0.790615 1.421031 14 1 0 -0.288598 -1.204211 1.704301 15 1 0 1.373994 -1.157015 2.132583 16 6 0 0.653678 0.790614 1.421033 17 1 0 -0.288598 1.204208 1.704304 18 1 0 1.373997 1.157014 2.132580 19 8 0 -1.743557 -1.101946 -0.251415 20 8 0 -1.743556 1.101946 -0.251413 21 6 0 -2.342441 0.000000 0.284336 22 1 0 -3.427768 0.000002 0.115964 23 1 0 -2.281560 0.000000 1.380074 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0477343 1.0976410 1.0160497 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 669.0552729959 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.03D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_2\IRC calcs\exo\E2_exo_IRCTSE_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999966 0.000001 0.008304 0.000000 Ang= 0.95 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) = -500.523060988 A.U. after 12 cycles NFock= 12 Conv=0.62D-08 -V/T= 2.0088 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 -0.007325746 0.013863055 -0.015168849 2 6 -0.047622906 -0.006962487 -0.005862996 3 6 -0.047622334 0.006962749 -0.005864219 4 6 -0.007326064 -0.013863564 -0.015168368 5 1 0.002481477 -0.000355655 0.007344065 6 1 0.002481862 0.000355531 0.007343728 7 6 0.061259177 0.016724595 -0.008829590 8 1 -0.003376990 0.004500729 0.003138392 9 6 0.061260281 -0.016724325 -0.008829732 10 1 -0.003377144 -0.004500778 0.003138213 11 1 -0.000060280 -0.002108284 0.005044850 12 1 -0.000060266 0.002108778 0.005044658 13 6 0.014853879 0.014940096 -0.011850863 14 1 -0.016972085 -0.004428383 0.006600203 15 1 0.010123366 -0.003222412 0.008360728 16 6 0.014854238 -0.014940727 -0.011852771 17 1 -0.016972463 0.004428617 0.006600383 18 1 0.010123633 0.003222566 0.008361141 19 8 -0.000736240 -0.043655174 -0.004218660 20 8 -0.000735658 0.043655688 -0.004218803 21 6 -0.033260048 -0.000000356 0.036923026 22 1 -0.001540854 -0.000000024 -0.012900137 23 1 0.009551164 -0.000000234 0.006865602 ------------------------------------------------------------------- Cartesian Forces: Max 0.061260281 RMS 0.018257091 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040188516 RMS 0.007741678 Search for a local minimum. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.65D-02 DEPred=-2.11D-02 R= 7.82D-01 TightC=F SS= 1.41D+00 RLast= 9.59D-01 DXNew= 1.4270D+00 2.8760D+00 Trust test= 7.82D-01 RLast= 9.59D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01002 0.01242 0.01508 0.01711 0.02164 Eigenvalues --- 0.02258 0.02306 0.02361 0.02718 0.03048 Eigenvalues --- 0.03422 0.03541 0.04054 0.04116 0.04173 Eigenvalues --- 0.04715 0.04869 0.05184 0.05437 0.05773 Eigenvalues --- 0.06066 0.06089 0.06261 0.06630 0.06801 Eigenvalues --- 0.06809 0.07020 0.07206 0.07696 0.08173 Eigenvalues --- 0.08203 0.08898 0.10514 0.11941 0.12663 Eigenvalues --- 0.14339 0.15036 0.15296 0.17031 0.18897 Eigenvalues --- 0.22233 0.24273 0.26364 0.27380 0.29908 Eigenvalues --- 0.31222 0.32277 0.32586 0.33185 0.33250 Eigenvalues --- 0.33885 0.34860 0.34861 0.35356 0.35378 Eigenvalues --- 0.36305 0.36801 0.38757 0.38800 0.40108 Eigenvalues --- 0.40717 0.45780 2.44346 RFO step: Lambda=-7.00429219D-03 EMin= 1.00222234D-02 Quartic linear search produced a step of 0.19644. Iteration 1 RMS(Cart)= 0.01773358 RMS(Int)= 0.00112933 Iteration 2 RMS(Cart)= 0.00051922 RMS(Int)= 0.00098961 Iteration 3 RMS(Cart)= 0.00000042 RMS(Int)= 0.00098961 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77224 -0.00107 0.01430 0.02143 0.03603 2.80826 R2 2.52534 0.01201 -0.01234 0.00715 -0.00451 2.52083 R3 2.06579 -0.00326 0.00120 0.00063 0.00183 2.06763 R4 3.52589 -0.04019 -0.06456 -0.08275 -0.14740 3.37849 R5 2.05842 0.00159 0.00010 0.00230 0.00240 2.06082 R6 2.91382 0.00124 0.00650 0.01564 0.02176 2.93557 R7 2.77224 -0.00107 0.01430 0.02143 0.03603 2.80826 R8 3.52591 -0.04019 -0.06456 -0.08275 -0.14741 3.37850 R9 2.05842 0.00158 0.00010 0.00230 0.00240 2.06082 R10 2.91381 0.00124 0.00650 0.01564 0.02176 2.93557 R11 2.06579 -0.00326 0.00120 0.00063 0.00183 2.06762 R12 2.06771 -0.00139 0.00419 0.00890 0.01309 2.08081 R13 2.79952 0.03018 0.01846 0.04941 0.06772 2.86725 R14 2.59598 0.02333 -0.00698 -0.00341 -0.00994 2.58603 R15 2.06771 -0.00139 0.00419 0.00890 0.01309 2.08080 R16 2.59598 0.02333 -0.00698 -0.00341 -0.00994 2.58603 R17 2.01696 0.01629 -0.00676 -0.00027 -0.00742 2.00953 R18 2.03478 0.01341 -0.00516 -0.00166 -0.00682 2.02796 R19 2.98809 -0.00250 0.00596 0.00977 0.01533 3.00342 R20 4.44272 -0.00269 0.00916 0.00715 0.01627 4.45899 R21 2.01695 0.01629 -0.00676 -0.00027 -0.00742 2.00953 R22 2.03478 0.01341 -0.00516 -0.00166 -0.00682 2.02795 R23 4.44272 -0.00269 0.00916 0.00715 0.01627 4.45899 R24 2.57723 0.03538 -0.01564 -0.00307 -0.01879 2.55843 R25 2.57722 0.03538 -0.01564 -0.00307 -0.01879 2.55843 R26 2.07550 0.00329 0.00088 0.00720 0.00807 2.08358 R27 2.07384 0.00873 0.00078 0.01189 0.01327 2.08711 A1 2.02336 -0.00011 -0.00343 -0.00042 -0.00461 2.01875 A2 2.09583 0.00044 -0.00221 -0.01052 -0.01245 2.08338 A3 2.12244 0.00118 0.00310 0.01335 0.01657 2.13901 A4 1.91122 -0.00895 0.01989 0.00799 0.02820 1.93942 A5 1.99000 0.00235 -0.01145 -0.01243 -0.02584 1.96416 A6 1.99585 -0.00299 -0.01041 -0.01498 -0.02679 1.96907 A7 1.81346 0.00107 0.01000 0.02204 0.03233 1.84580 A8 1.70950 0.01066 0.00220 0.00535 0.00804 1.71755 A9 2.00879 -0.00140 -0.00019 0.00079 -0.00121 2.00757 A10 1.91121 -0.00895 0.01989 0.00799 0.02820 1.93941 A11 1.99000 0.00235 -0.01145 -0.01244 -0.02584 1.96416 A12 1.99585 -0.00299 -0.01041 -0.01498 -0.02679 1.96907 A13 1.81346 0.00107 0.01000 0.02204 0.03233 1.84580 A14 1.70950 0.01066 0.00220 0.00535 0.00804 1.71755 A15 2.00879 -0.00140 -0.00019 0.00079 -0.00121 2.00758 A16 2.02336 -0.00011 -0.00343 -0.00042 -0.00461 2.01875 A17 2.12244 0.00118 0.00310 0.01336 0.01657 2.13901 A18 2.09583 0.00044 -0.00221 -0.01052 -0.01245 2.08338 A19 1.80957 0.00173 0.02587 0.01406 0.03993 1.84950 A20 1.88066 0.00072 0.00061 0.00370 0.00402 1.88468 A21 2.01891 -0.00633 0.02082 0.00420 0.02465 2.04356 A22 1.96625 0.00437 -0.03258 -0.02121 -0.05443 1.91182 A23 1.95429 -0.00274 -0.00245 0.00773 -0.00149 1.95280 A24 1.83687 0.00247 -0.00803 -0.00968 -0.01812 1.81875 A25 1.88065 0.00072 0.00061 0.00370 0.00402 1.88468 A26 1.80957 0.00173 0.02587 0.01406 0.03993 1.84950 A27 2.01891 -0.00633 0.02082 0.00420 0.02465 2.04356 A28 1.96625 0.00437 -0.03258 -0.02121 -0.05443 1.91182 A29 1.83688 0.00247 -0.00803 -0.00968 -0.01812 1.81875 A30 1.95429 -0.00274 -0.00245 0.00773 -0.00149 1.95280 A31 1.88162 -0.00226 -0.00319 -0.00577 -0.00907 1.87255 A32 1.92225 0.00026 0.00420 0.00249 0.00703 1.92929 A33 1.91412 0.00222 -0.00496 0.00064 -0.00475 1.90937 A34 1.85808 0.00125 0.00124 0.00181 0.00315 1.86123 A35 1.96872 -0.00122 0.00354 0.00529 0.00923 1.97795 A36 1.91801 -0.00031 -0.00051 -0.00440 -0.00519 1.91283 A37 2.10983 -0.00056 -0.00416 -0.00673 -0.01138 2.09845 A38 1.91412 0.00222 -0.00496 0.00064 -0.00475 1.90937 A39 1.88162 -0.00226 -0.00319 -0.00577 -0.00907 1.87255 A40 1.92225 0.00026 0.00420 0.00249 0.00703 1.92928 A41 1.96872 -0.00122 0.00354 0.00529 0.00923 1.97795 A42 1.91801 -0.00031 -0.00051 -0.00440 -0.00518 1.91283 A43 1.85808 0.00125 0.00124 0.00181 0.00315 1.86123 A44 2.10983 -0.00056 -0.00416 -0.00673 -0.01138 2.09845 A45 1.91465 -0.00160 0.00596 0.00814 0.01454 1.92919 A46 1.91465 -0.00160 0.00596 0.00814 0.01454 1.92919 A47 1.88147 -0.00155 -0.00029 0.00271 0.00147 1.88294 A48 1.95381 -0.00291 0.00535 0.00009 0.00566 1.95947 A49 1.94751 -0.00063 0.00559 0.01067 0.01629 1.96380 A50 1.95381 -0.00291 0.00535 0.00009 0.00566 1.95947 A51 1.94751 -0.00063 0.00559 0.01067 0.01629 1.96380 A52 1.78021 0.00894 -0.02155 -0.02474 -0.04653 1.73367 A53 1.07552 0.00218 0.00126 0.00574 0.00707 1.08259 A54 1.75659 -0.00222 -0.00789 -0.02586 -0.03362 1.72297 A55 1.75659 -0.00222 -0.00789 -0.02586 -0.03362 1.72297 D1 -1.00992 -0.00626 0.01351 0.01098 0.02489 -0.98503 D2 -3.03290 -0.00306 -0.00570 -0.01439 -0.01843 -3.05133 D3 0.88802 -0.00020 0.02331 0.01436 0.03680 0.92482 D4 1.83094 -0.00076 0.00411 0.02194 0.02620 1.85714 D5 -0.19204 0.00244 -0.01510 -0.00343 -0.01713 -0.20916 D6 -2.55430 0.00529 0.01391 0.02532 0.03811 -2.51620 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.83589 0.00544 -0.01039 0.00664 -0.00422 2.83167 D9 -2.83590 -0.00544 0.01039 -0.00664 0.00422 -2.83168 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -1.16109 -0.00061 0.01550 0.00816 0.02407 -1.13701 D12 0.92667 0.00562 -0.00828 -0.00733 -0.01643 0.91024 D13 2.97576 0.00539 -0.00586 -0.01441 -0.02140 2.95435 D14 0.97130 -0.00184 0.01627 0.01026 0.02810 0.99939 D15 3.05905 0.00439 -0.00751 -0.00523 -0.01240 3.04665 D16 -1.17505 0.00416 -0.00508 -0.01230 -0.01737 -1.19242 D17 3.03787 0.00078 0.01946 0.01947 0.03985 3.07772 D18 -1.15756 0.00701 -0.00432 0.00398 -0.00065 -1.15821 D19 0.89153 0.00679 -0.00189 -0.00309 -0.00563 0.88590 D20 -0.83450 -0.00075 -0.02105 -0.01336 -0.03351 -0.86801 D21 -2.98416 0.00082 -0.02017 -0.01658 -0.03618 -3.02033 D22 1.27844 0.00045 -0.02213 -0.01682 -0.03854 1.23990 D23 1.18438 -0.00617 -0.00021 -0.00664 -0.00657 1.17782 D24 -0.96527 -0.00460 0.00067 -0.00986 -0.00923 -0.97451 D25 -2.98586 -0.00497 -0.00130 -0.01010 -0.01159 -2.99745 D26 3.09497 0.00044 0.01233 0.02183 0.03475 3.12972 D27 0.94531 0.00201 0.01321 0.01861 0.03208 0.97739 D28 -1.07527 0.00164 0.01125 0.01837 0.02972 -1.04555 D29 1.00992 0.00626 -0.01351 -0.01098 -0.02489 0.98503 D30 -1.83094 0.00076 -0.00411 -0.02194 -0.02620 -1.85714 D31 3.03290 0.00306 0.00570 0.01439 0.01843 3.05133 D32 0.19203 -0.00244 0.01510 0.00343 0.01713 0.20916 D33 -0.88801 0.00020 -0.02331 -0.01436 -0.03680 -0.92481 D34 2.55431 -0.00529 -0.01391 -0.02532 -0.03811 2.51620 D35 -0.92667 -0.00562 0.00828 0.00733 0.01643 -0.91024 D36 1.16109 0.00061 -0.01550 -0.00816 -0.02407 1.13701 D37 -2.97575 -0.00539 0.00586 0.01441 0.02140 -2.95435 D38 -3.05905 -0.00439 0.00751 0.00523 0.01240 -3.04665 D39 -0.97129 0.00184 -0.01627 -0.01026 -0.02810 -0.99939 D40 1.17505 -0.00416 0.00508 0.01230 0.01738 1.19243 D41 1.15756 -0.00701 0.00432 -0.00398 0.00065 1.15821 D42 -3.03787 -0.00078 -0.01946 -0.01947 -0.03985 -3.07772 D43 -0.89153 -0.00679 0.00189 0.00309 0.00563 -0.88590 D44 2.98415 -0.00082 0.02017 0.01658 0.03618 3.02033 D45 -1.27845 -0.00045 0.02213 0.01682 0.03854 -1.23991 D46 0.83450 0.00075 0.02105 0.01336 0.03351 0.86801 D47 0.96528 0.00460 -0.00067 0.00986 0.00923 0.97451 D48 2.98586 0.00497 0.00130 0.01010 0.01159 2.99745 D49 -1.18438 0.00617 0.00021 0.00664 0.00657 -1.17782 D50 -0.94531 -0.00201 -0.01321 -0.01861 -0.03208 -0.97739 D51 1.07527 -0.00164 -0.01125 -0.01837 -0.02972 1.04555 D52 -3.09497 -0.00044 -0.01233 -0.02183 -0.03475 -3.12972 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -1.98533 -0.00486 -0.01504 -0.00788 -0.02125 -2.00658 D55 2.16371 -0.00569 0.02045 0.00147 0.02094 2.18465 D56 1.98533 0.00486 0.01504 0.00788 0.02125 2.00658 D57 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D58 -2.13414 -0.00083 0.03548 0.00935 0.04219 -2.09196 D59 -2.16371 0.00569 -0.02045 -0.00147 -0.02094 -2.18465 D60 2.13415 0.00083 -0.03548 -0.00935 -0.04219 2.09196 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 -1.91272 0.00073 0.00334 0.00030 0.00449 -1.90823 D63 2.30250 0.00509 -0.04024 -0.02724 -0.06697 2.23553 D64 0.16065 -0.00029 0.01056 0.00059 0.01080 0.17146 D65 1.91272 -0.00073 -0.00334 -0.00030 -0.00449 1.90823 D66 -0.16065 0.00029 -0.01056 -0.00059 -0.01081 -0.17146 D67 -2.30251 -0.00509 0.04024 0.02724 0.06698 -2.23553 D68 -1.66229 0.00077 0.00580 -0.00436 0.00202 -1.66027 D69 2.55859 0.00096 0.00185 -0.00529 -0.00320 2.55539 D70 0.45367 0.00124 -0.00036 -0.00418 -0.00440 0.44927 D71 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D72 2.09740 -0.00213 -0.00515 -0.00340 -0.00877 2.08862 D73 -2.11550 -0.00155 -0.00170 -0.00070 -0.00240 -2.11790 D74 -2.09739 0.00213 0.00515 0.00340 0.00877 -2.08862 D75 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D76 2.07029 0.00058 0.00344 0.00270 0.00638 2.07667 D77 2.11551 0.00155 0.00170 0.00070 0.00240 2.11790 D78 -2.07028 -0.00058 -0.00344 -0.00270 -0.00638 -2.07666 D79 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D80 -0.48977 -0.00197 0.00097 0.00484 0.00576 -0.48401 D81 1.19336 -0.00307 -0.00378 -0.01049 -0.01424 1.17912 D82 1.66229 -0.00077 -0.00580 0.00436 -0.00202 1.66026 D83 -0.45367 -0.00124 0.00036 0.00418 0.00440 -0.44928 D84 -2.55860 -0.00096 -0.00185 0.00529 0.00320 -2.55539 D85 0.48977 0.00197 -0.00097 -0.00484 -0.00576 0.48401 D86 -1.19336 0.00307 0.00378 0.01049 0.01424 -1.17912 D87 0.26503 -0.00095 0.01795 0.00221 0.01981 0.28484 D88 2.42122 -0.00761 0.02774 0.00425 0.03175 2.45297 D89 -1.87919 0.00130 0.00785 -0.01978 -0.01253 -1.89173 D90 -0.26503 0.00095 -0.01795 -0.00221 -0.01981 -0.28484 D91 -2.42122 0.00761 -0.02774 -0.00425 -0.03175 -2.45297 D92 1.87919 -0.00130 -0.00785 0.01978 0.01254 1.89173 D93 0.50478 -0.00230 0.00382 0.00917 0.01261 0.51739 D94 1.60126 -0.00057 0.00311 0.00911 0.01281 1.61407 D95 -1.60126 0.00057 -0.00311 -0.00911 -0.01281 -1.61407 D96 -0.50478 0.00230 -0.00382 -0.00917 -0.01261 -0.51739 D97 2.59336 -0.00086 0.00036 0.00003 -0.00010 2.59326 D98 -2.59335 0.00086 -0.00036 -0.00003 0.00010 -2.59325 Item Value Threshold Converged? Maximum Force 0.040189 0.000450 NO RMS Force 0.007742 0.000300 NO Maximum Displacement 0.067689 0.001800 NO RMS Displacement 0.017845 0.001200 NO Predicted change in Energy=-5.235786D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.656323 0.939053 0.069563 2 6 0 -1.847687 1.582699 0.681747 3 6 0 -1.847679 -1.038572 0.681739 4 6 0 -0.656320 -0.394913 0.069557 5 1 0 -0.003693 1.527842 -0.582007 6 1 0 -0.003688 -0.983695 -0.582017 7 6 0 -3.354468 1.030704 -0.106422 8 1 0 -3.306588 1.398981 -1.143019 9 6 0 -3.354468 -0.486577 -0.106429 10 1 0 -3.306584 -0.854844 -1.143029 11 1 0 -1.837826 -2.123790 0.574596 12 1 0 -1.837840 2.667917 0.574616 13 6 0 -2.140163 -0.522614 2.117498 14 1 0 -3.068020 -0.943717 2.421751 15 1 0 -1.399105 -0.882549 2.805194 16 6 0 -2.140166 1.066728 2.117506 17 1 0 -3.068024 1.487823 2.421764 18 1 0 -1.399106 1.426660 2.805201 19 8 0 -4.534215 -0.822435 0.500286 20 8 0 -4.534217 1.366555 0.500298 21 6 0 -5.117340 0.272057 1.043428 22 1 0 -6.211807 0.272057 0.909910 23 1 0 -5.071535 0.272053 2.146927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486068 0.000000 3 C 2.388533 2.621271 0.000000 4 C 1.333965 2.388530 1.486069 0.000000 5 H 1.094140 2.236157 3.403502 2.132474 0.000000 6 H 2.132474 3.403499 2.236156 1.094139 2.511537 7 C 2.705431 1.787820 2.678342 3.056690 3.420676 8 H 2.950558 2.343485 3.376362 3.422326 3.352679 9 C 3.056694 2.678341 1.787825 2.705434 3.938496 10 H 3.422327 3.376360 2.343487 2.950559 4.111086 11 H 3.321448 3.708050 1.090539 2.154075 4.246904 12 H 2.154074 1.090538 3.708050 3.321445 2.449826 13 C 2.921008 2.565007 1.553437 2.532225 4.007019 14 H 3.859260 3.301454 2.127409 3.413253 4.951895 15 H 3.369516 3.284463 2.175919 2.876322 4.385236 16 C 2.532225 1.553439 2.565008 2.921008 3.473401 17 H 3.413254 2.127412 3.301455 3.859260 4.291197 18 H 2.876317 2.175920 3.284460 3.369511 3.664777 19 O 4.280936 3.610406 2.701317 3.925095 5.217355 20 O 3.925093 2.701312 3.610408 4.280933 4.660799 21 C 4.614539 3.541077 3.541080 4.614539 5.510755 22 H 5.658134 4.562389 4.562392 5.658134 6.507189 23 H 4.924878 3.775942 3.775945 4.924879 5.891274 6 7 8 9 10 6 H 0.000000 7 C 3.938492 0.000000 8 H 4.111084 1.101115 0.000000 9 C 3.420677 1.517281 2.152240 0.000000 10 H 3.352679 2.152241 2.253825 1.101114 0.000000 11 H 2.449823 3.565785 4.185376 2.333338 2.591853 12 H 4.246903 2.333332 2.591851 3.565784 4.185374 13 C 3.473399 2.972063 3.960309 2.534105 3.478786 14 H 4.291194 3.220566 4.272321 2.585096 3.573858 15 H 3.664780 3.995184 4.942900 3.529559 4.384941 16 C 4.007019 2.534105 3.478787 2.972066 3.960311 17 H 4.951894 2.585099 3.573862 3.220570 4.272324 18 H 4.385230 3.529557 4.384940 3.995185 4.942899 19 O 4.660800 2.279040 3.023609 1.368469 2.051491 20 O 5.217353 1.368471 2.051491 2.279040 3.023610 21 C 5.510754 2.237279 3.054395 2.237278 3.054396 22 H 6.507188 3.126158 3.731591 3.126157 3.731594 23 H 5.891273 2.932823 3.899840 2.932823 3.899841 11 12 13 14 15 11 H 0.000000 12 H 4.791707 0.000000 13 C 2.244041 3.556876 0.000000 14 H 2.513550 4.239003 1.063398 0.000000 15 H 2.590121 4.215896 1.073148 1.713490 0.000000 16 C 3.556879 2.244040 1.589342 2.235032 2.195853 17 H 4.239006 2.513549 2.235031 2.431540 2.924205 18 H 4.215895 2.590118 2.195852 2.924208 2.309209 19 O 2.994922 4.411182 2.904609 2.420013 3.891674 20 O 4.411185 2.994915 3.451926 3.343512 4.494435 21 C 4.088410 4.088404 3.263236 2.752743 4.273430 22 H 4.998423 4.998416 4.320655 3.694207 5.299747 23 H 4.320782 4.320776 3.037318 2.359596 3.905530 16 17 18 19 20 16 C 0.000000 17 H 1.063397 0.000000 18 H 1.073147 1.713491 0.000000 19 O 3.451929 3.343515 4.494438 0.000000 20 O 2.904607 2.420013 3.891672 2.188990 0.000000 21 C 3.263236 2.752743 4.273431 1.353865 1.353864 22 H 4.320655 3.694207 5.299748 2.044510 2.044509 23 H 3.037317 2.359595 3.905531 2.048913 2.048911 21 22 23 21 C 0.000000 22 H 1.102582 0.000000 23 H 1.104450 1.682389 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.162817 0.666983 -0.584693 2 6 0 0.954688 1.310635 -0.006301 3 6 0 0.954691 -1.310636 -0.006298 4 6 0 2.162817 -0.666982 -0.584693 5 1 0 2.833537 1.255769 -1.217630 6 1 0 2.833536 -1.255769 -1.217628 7 6 0 -0.529303 0.758640 -0.836585 8 1 0 -0.452252 1.126911 -1.871424 9 6 0 -0.529306 -0.758641 -0.836585 10 1 0 -0.452252 -1.126914 -1.871423 11 1 0 0.967554 -2.395855 -0.113116 12 1 0 0.967550 2.395852 -0.113118 13 6 0 0.621895 -0.794671 1.420654 14 1 0 -0.314162 -1.215770 1.698660 15 1 0 1.343294 -1.154604 2.128946 16 6 0 0.621895 0.794671 1.420655 17 1 0 -0.314161 1.215770 1.698663 18 1 0 1.343298 1.154605 2.128942 19 8 0 -1.725670 -1.094495 -0.263328 20 8 0 -1.725668 1.094495 -0.263327 21 6 0 -2.323855 0.000001 0.263173 22 1 0 -3.414129 0.000002 0.098889 23 1 0 -2.309141 0.000002 1.367524 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0589084 1.1157303 1.0275387 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 671.6797158844 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.02D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_2\IRC calcs\exo\E2_exo_IRCTSE_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 0.000000 0.005147 0.000000 Ang= 0.59 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) = -500.530138180 A.U. after 11 cycles NFock= 11 Conv=0.75D-08 -V/T= 2.0089 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 -0.012676310 0.013935951 -0.016081353 2 6 -0.044432188 -0.010218858 -0.001749601 3 6 -0.044431584 0.010219188 -0.001751234 4 6 -0.012676894 -0.013936591 -0.016080686 5 1 0.002990275 -0.001717584 0.008248610 6 1 0.002990727 0.001717489 0.008248244 7 6 0.066758887 0.001569416 -0.017717898 8 1 -0.003373815 0.006254363 0.006746439 9 6 0.066760266 -0.001568970 -0.017717901 10 1 -0.003373975 -0.006254447 0.006746283 11 1 -0.001178471 -0.001771166 0.005805914 12 1 -0.001178419 0.001771647 0.005805651 13 6 0.016539848 0.017680118 -0.015935021 14 1 -0.019555007 -0.004559589 0.008131664 15 1 0.011886777 -0.004217008 0.009216050 16 6 0.016540210 -0.017680824 -0.015937366 17 1 -0.019555397 0.004559874 0.008131867 18 1 0.011887062 0.004217188 0.009216544 19 8 -0.002075555 -0.053632351 -0.003287661 20 8 -0.002074852 0.053632840 -0.003287826 21 6 -0.044004604 -0.000000456 0.045299522 22 1 0.000213099 -0.000000003 -0.016346280 23 1 0.014019919 -0.000000228 0.004296040 ------------------------------------------------------------------- Cartesian Forces: Max 0.066760266 RMS 0.020403901 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040352624 RMS 0.008497266 Search for a local minimum. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -7.08D-03 DEPred=-5.24D-03 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 3.61D-01 DXNew= 2.4000D+00 1.0837D+00 Trust test= 1.35D+00 RLast= 3.61D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01007 0.01312 0.01715 0.01881 0.02157 Eigenvalues --- 0.02163 0.02333 0.02415 0.02706 0.03183 Eigenvalues --- 0.03407 0.03560 0.04094 0.04125 0.04196 Eigenvalues --- 0.04924 0.05056 0.05198 0.05299 0.05707 Eigenvalues --- 0.05871 0.06056 0.06260 0.06727 0.06911 Eigenvalues --- 0.06924 0.06953 0.07269 0.07803 0.07962 Eigenvalues --- 0.07965 0.08752 0.10516 0.11844 0.12637 Eigenvalues --- 0.14275 0.14897 0.15001 0.16652 0.18969 Eigenvalues --- 0.22239 0.24250 0.26553 0.27326 0.29879 Eigenvalues --- 0.31113 0.31306 0.32586 0.33085 0.33233 Eigenvalues --- 0.33831 0.34843 0.34861 0.35356 0.35379 Eigenvalues --- 0.36074 0.36801 0.38059 0.38731 0.39820 Eigenvalues --- 0.40648 0.45465 1.05435 RFO step: Lambda=-1.77806839D-02 EMin= 1.00705691D-02 Quartic linear search produced a step of 0.99206. Iteration 1 RMS(Cart)= 0.02466067 RMS(Int)= 0.00252043 Iteration 2 RMS(Cart)= 0.00312729 RMS(Int)= 0.00080589 Iteration 3 RMS(Cart)= 0.00000198 RMS(Int)= 0.00080589 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00080589 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80826 -0.00645 0.03574 0.00970 0.04557 2.85383 R2 2.52083 0.00781 -0.00447 0.02170 0.01753 2.53836 R3 2.06763 -0.00405 0.00182 -0.00341 -0.00159 2.06603 R4 3.37849 -0.04031 -0.14623 -0.07620 -0.22270 3.15579 R5 2.06082 0.00118 0.00238 0.00302 0.00540 2.06622 R6 2.93557 -0.00148 0.02158 0.01188 0.03313 2.96870 R7 2.80826 -0.00645 0.03574 0.00970 0.04557 2.85383 R8 3.37850 -0.04031 -0.14624 -0.07621 -0.22271 3.15579 R9 2.06082 0.00118 0.00238 0.00302 0.00540 2.06622 R10 2.93557 -0.00148 0.02158 0.01188 0.03313 2.96870 R11 2.06762 -0.00405 0.00182 -0.00341 -0.00159 2.06603 R12 2.08081 -0.00441 0.01299 0.00164 0.01463 2.09544 R13 2.86725 0.02383 0.06719 0.04958 0.11680 2.98405 R14 2.58603 0.02893 -0.00986 0.01635 0.00631 2.59234 R15 2.08080 -0.00441 0.01299 0.00164 0.01463 2.09544 R16 2.58603 0.02893 -0.00986 0.01635 0.00631 2.59234 R17 2.00953 0.01895 -0.00737 0.01833 0.01092 2.02046 R18 2.02796 0.01553 -0.00677 0.01136 0.00459 2.03254 R19 3.00342 -0.00551 0.01521 -0.00259 0.01160 3.01502 R20 4.45899 -0.00290 0.01614 0.01307 0.02973 4.48873 R21 2.00953 0.01895 -0.00737 0.01833 0.01092 2.02045 R22 2.02795 0.01553 -0.00677 0.01136 0.00459 2.03254 R23 4.45899 -0.00290 0.01614 0.01307 0.02973 4.48872 R24 2.55843 0.04035 -0.01864 0.03720 0.01867 2.57710 R25 2.55843 0.04035 -0.01864 0.03720 0.01867 2.57710 R26 2.08358 0.00177 0.00801 0.00834 0.01635 2.09993 R27 2.08711 0.00737 0.01316 0.02085 0.03447 2.12158 A1 2.01875 0.00019 -0.00457 -0.00032 -0.00565 2.01311 A2 2.08338 0.00161 -0.01235 -0.00760 -0.01978 2.06360 A3 2.13901 -0.00003 0.01644 0.01555 0.03222 2.17123 A4 1.93942 -0.01015 0.02798 -0.01551 0.01315 1.95257 A5 1.96416 0.00300 -0.02563 -0.00511 -0.03359 1.93058 A6 1.96907 -0.00279 -0.02657 -0.01236 -0.04012 1.92894 A7 1.84580 0.00060 0.03208 0.02642 0.05921 1.90501 A8 1.71755 0.01214 0.00798 0.02401 0.03193 1.74948 A9 2.00757 -0.00236 -0.00120 -0.01149 -0.01667 1.99090 A10 1.93941 -0.01015 0.02798 -0.01551 0.01315 1.95256 A11 1.96416 0.00300 -0.02563 -0.00511 -0.03359 1.93058 A12 1.96907 -0.00279 -0.02657 -0.01236 -0.04012 1.92894 A13 1.84580 0.00060 0.03208 0.02642 0.05921 1.90501 A14 1.71755 0.01214 0.00798 0.02401 0.03193 1.74948 A15 2.00758 -0.00236 -0.00120 -0.01149 -0.01667 1.99091 A16 2.01875 0.00019 -0.00457 -0.00032 -0.00565 2.01311 A17 2.13901 -0.00003 0.01644 0.01555 0.03223 2.17124 A18 2.08338 0.00161 -0.01235 -0.00760 -0.01978 2.06360 A19 1.84950 0.00171 0.03962 -0.00530 0.03438 1.88388 A20 1.88468 0.00066 0.00399 0.00404 0.00811 1.89279 A21 2.04356 -0.00877 0.02446 -0.02036 0.00357 2.04712 A22 1.91182 0.00546 -0.05400 0.00903 -0.04529 1.86654 A23 1.95280 -0.00297 -0.00148 0.01224 0.00774 1.96054 A24 1.81875 0.00489 -0.01798 0.00214 -0.01591 1.80284 A25 1.88468 0.00066 0.00399 0.00404 0.00811 1.89279 A26 1.84950 0.00171 0.03962 -0.00530 0.03438 1.88388 A27 2.04356 -0.00877 0.02446 -0.02036 0.00357 2.04713 A28 1.91182 0.00546 -0.05400 0.00903 -0.04529 1.86654 A29 1.81875 0.00489 -0.01798 0.00214 -0.01592 1.80284 A30 1.95280 -0.00297 -0.00148 0.01224 0.00774 1.96054 A31 1.87255 -0.00186 -0.00900 -0.00851 -0.01716 1.85540 A32 1.92929 0.00019 0.00698 -0.00295 0.00425 1.93353 A33 1.90937 0.00174 -0.00471 0.00419 -0.00102 1.90836 A34 1.86123 0.00128 0.00312 0.00809 0.01121 1.87244 A35 1.97795 -0.00150 0.00915 0.00205 0.01109 1.98904 A36 1.91283 0.00010 -0.00514 -0.00305 -0.00811 1.90472 A37 2.09845 -0.00016 -0.01129 -0.00626 -0.01704 2.08141 A38 1.90937 0.00174 -0.00471 0.00419 -0.00102 1.90835 A39 1.87255 -0.00186 -0.00900 -0.00851 -0.01716 1.85540 A40 1.92928 0.00019 0.00698 -0.00295 0.00425 1.93353 A41 1.97795 -0.00150 0.00915 0.00205 0.01109 1.98904 A42 1.91283 0.00010 -0.00514 -0.00305 -0.00811 1.90472 A43 1.86123 0.00128 0.00313 0.00809 0.01121 1.87244 A44 2.09845 -0.00016 -0.01129 -0.00626 -0.01704 2.08141 A45 1.92919 -0.00380 0.01443 -0.00262 0.01206 1.94125 A46 1.92919 -0.00380 0.01443 -0.00262 0.01206 1.94125 A47 1.88294 -0.00180 0.00145 0.00542 0.00633 1.88926 A48 1.95947 -0.00346 0.00562 -0.01010 -0.00434 1.95513 A49 1.96380 -0.00139 0.01616 0.00467 0.02021 1.98401 A50 1.95947 -0.00346 0.00562 -0.01010 -0.00434 1.95513 A51 1.96380 -0.00139 0.01616 0.00467 0.02021 1.98401 A52 1.73367 0.01207 -0.04616 0.00478 -0.04117 1.69250 A53 1.08259 0.00182 0.00701 0.00158 0.00798 1.09057 A54 1.72297 -0.00089 -0.03335 -0.01734 -0.05009 1.67288 A55 1.72297 -0.00089 -0.03335 -0.01734 -0.05009 1.67289 D1 -0.98503 -0.00741 0.02470 -0.00768 0.01764 -0.96738 D2 -3.05133 -0.00326 -0.01829 -0.02728 -0.04388 -3.09521 D3 0.92482 -0.00008 0.03651 0.00568 0.04125 0.96607 D4 1.85714 -0.00135 0.02599 0.02156 0.04765 1.90479 D5 -0.20916 0.00281 -0.01699 0.00196 -0.01387 -0.22303 D6 -2.51620 0.00599 0.03780 0.03492 0.07126 -2.44494 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.83167 0.00659 -0.00419 0.02578 0.02174 2.85341 D9 -2.83168 -0.00659 0.00419 -0.02578 -0.02174 -2.85342 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -1.13701 -0.00105 0.02388 -0.00129 0.02255 -1.11446 D12 0.91024 0.00649 -0.01630 0.00844 -0.00838 0.90186 D13 2.95435 0.00777 -0.02123 0.00143 -0.02062 2.93374 D14 0.99939 -0.00289 0.02788 0.00031 0.02857 1.02797 D15 3.04665 0.00465 -0.01230 0.01005 -0.00236 3.04430 D16 -1.19242 0.00593 -0.01724 0.00303 -0.01459 -1.20702 D17 3.07772 -0.00034 0.03953 0.00614 0.04631 3.12403 D18 -1.15821 0.00719 -0.00065 0.01587 0.01538 -1.14283 D19 0.88590 0.00847 -0.00558 0.00886 0.00314 0.88905 D20 -0.86801 -0.00055 -0.03324 -0.00698 -0.03947 -0.90748 D21 -3.02033 0.00139 -0.03589 -0.00669 -0.04171 -3.06204 D22 1.23990 0.00082 -0.03823 -0.00993 -0.04751 1.19239 D23 1.17782 -0.00663 -0.00651 -0.01636 -0.02313 1.15469 D24 -0.97451 -0.00469 -0.00916 -0.01607 -0.02536 -0.99987 D25 -2.99745 -0.00526 -0.01150 -0.01931 -0.03117 -3.02862 D26 3.12972 0.00007 0.03447 0.02371 0.05779 -3.09568 D27 0.97739 0.00200 0.03182 0.02400 0.05555 1.03295 D28 -1.04555 0.00143 0.02948 0.02076 0.04975 -0.99580 D29 0.98503 0.00741 -0.02470 0.00768 -0.01764 0.96739 D30 -1.85714 0.00135 -0.02599 -0.02156 -0.04765 -1.90479 D31 3.05133 0.00326 0.01829 0.02728 0.04388 3.09521 D32 0.20916 -0.00281 0.01699 -0.00196 0.01387 0.22303 D33 -0.92481 0.00008 -0.03651 -0.00569 -0.04125 -0.96606 D34 2.51620 -0.00599 -0.03781 -0.03492 -0.07126 2.44494 D35 -0.91024 -0.00649 0.01630 -0.00844 0.00838 -0.90186 D36 1.13701 0.00105 -0.02388 0.00129 -0.02255 1.11446 D37 -2.95435 -0.00777 0.02123 -0.00143 0.02062 -2.93373 D38 -3.04665 -0.00465 0.01230 -0.01005 0.00236 -3.04429 D39 -0.99939 0.00289 -0.02788 -0.00031 -0.02857 -1.02797 D40 1.19243 -0.00593 0.01724 -0.00303 0.01460 1.20702 D41 1.15821 -0.00719 0.00065 -0.01587 -0.01538 1.14283 D42 -3.07772 0.00034 -0.03953 -0.00614 -0.04631 -3.12404 D43 -0.88590 -0.00847 0.00558 -0.00886 -0.00314 -0.88905 D44 3.02033 -0.00139 0.03589 0.00669 0.04171 3.06204 D45 -1.23991 -0.00082 0.03823 0.00993 0.04751 -1.19240 D46 0.86801 0.00055 0.03324 0.00698 0.03947 0.90748 D47 0.97451 0.00469 0.00916 0.01607 0.02536 0.99987 D48 2.99745 0.00526 0.01150 0.01931 0.03117 3.02861 D49 -1.17782 0.00663 0.00651 0.01636 0.02313 -1.15469 D50 -0.97739 -0.00200 -0.03182 -0.02400 -0.05555 -1.03295 D51 1.04555 -0.00143 -0.02948 -0.02077 -0.04975 0.99580 D52 -3.12972 -0.00007 -0.03447 -0.02371 -0.05779 3.09568 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -2.00658 -0.00524 -0.02108 -0.00065 -0.02100 -2.02757 D55 2.18465 -0.00719 0.02077 -0.02064 -0.00063 2.18401 D56 2.00658 0.00524 0.02108 0.00065 0.02100 2.02758 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 -2.09196 -0.00194 0.04185 -0.01999 0.02036 -2.07160 D59 -2.18465 0.00719 -0.02077 0.02064 0.00063 -2.18401 D60 2.09196 0.00194 -0.04185 0.01999 -0.02036 2.07160 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 -1.90823 0.00005 0.00445 -0.00351 0.00150 -1.90673 D63 2.23553 0.00729 -0.06644 0.00960 -0.05673 2.17880 D64 0.17146 -0.00061 0.01072 -0.00857 0.00220 0.17366 D65 1.90823 -0.00005 -0.00445 0.00351 -0.00150 1.90673 D66 -0.17146 0.00061 -0.01072 0.00857 -0.00220 -0.17366 D67 -2.23553 -0.00729 0.06644 -0.00960 0.05673 -2.17880 D68 -1.66027 0.00146 0.00201 0.00656 0.00911 -1.65116 D69 2.55539 0.00152 -0.00318 0.01016 0.00723 2.56262 D70 0.44927 0.00144 -0.00436 0.00722 0.00280 0.45208 D71 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D72 2.08862 -0.00212 -0.00870 -0.00654 -0.01530 2.07332 D73 -2.11790 -0.00140 -0.00238 0.00292 0.00048 -2.11741 D74 -2.08862 0.00212 0.00870 0.00654 0.01530 -2.07332 D75 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D76 2.07667 0.00072 0.00632 0.00946 0.01578 2.09245 D77 2.11790 0.00140 0.00238 -0.00292 -0.00048 2.11742 D78 -2.07666 -0.00072 -0.00633 -0.00946 -0.01578 -2.09244 D79 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D80 -0.48401 -0.00220 0.00572 -0.00766 -0.00176 -0.48577 D81 1.17912 -0.00256 -0.01413 -0.01821 -0.03191 1.14721 D82 1.66026 -0.00146 -0.00201 -0.00656 -0.00911 1.65116 D83 -0.44928 -0.00144 0.00436 -0.00722 -0.00280 -0.45208 D84 -2.55539 -0.00152 0.00318 -0.01016 -0.00723 -2.56262 D85 0.48401 0.00220 -0.00572 0.00766 0.00176 0.48577 D86 -1.17912 0.00256 0.01413 0.01821 0.03191 -1.14721 D87 0.28484 -0.00176 0.01965 -0.01356 0.00619 0.29103 D88 2.45297 -0.00976 0.03150 -0.02926 0.00227 2.45525 D89 -1.89173 0.00226 -0.01244 -0.02663 -0.03934 -1.93107 D90 -0.28484 0.00176 -0.01965 0.01356 -0.00619 -0.29103 D91 -2.45297 0.00976 -0.03150 0.02926 -0.00227 -2.45525 D92 1.89173 -0.00226 0.01244 0.02663 0.03934 1.93107 D93 0.51739 -0.00307 0.01251 0.00789 0.02009 0.53748 D94 1.61407 -0.00138 0.01271 0.00625 0.02034 1.63441 D95 -1.61407 0.00138 -0.01271 -0.00625 -0.02034 -1.63441 D96 -0.51739 0.00307 -0.01251 -0.00789 -0.02009 -0.53748 D97 2.59326 -0.00084 -0.00010 0.00082 -0.00013 2.59313 D98 -2.59325 0.00084 0.00010 -0.00082 0.00013 -2.59313 Item Value Threshold Converged? Maximum Force 0.040353 0.000450 NO RMS Force 0.008497 0.000300 NO Maximum Displacement 0.118699 0.001800 NO RMS Displacement 0.026348 0.001200 NO Predicted change in Energy=-1.310725D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.680799 0.943690 0.057721 2 6 0 -1.910497 1.590084 0.649888 3 6 0 -1.910492 -1.045956 0.649879 4 6 0 -0.680797 -0.399550 0.057714 5 1 0 -0.012806 1.561411 -0.548502 6 1 0 -0.012803 -1.017265 -0.548513 7 6 0 -3.309892 1.061609 -0.092546 8 1 0 -3.277017 1.384788 -1.152752 9 6 0 -3.309891 -0.517482 -0.092552 10 1 0 -3.277011 -0.840652 -1.152761 11 1 0 -1.850290 -2.134635 0.568221 12 1 0 -1.850302 2.678763 0.568243 13 6 0 -2.156350 -0.525684 2.111661 14 1 0 -3.078769 -0.959942 2.433697 15 1 0 -1.387888 -0.878207 2.776533 16 6 0 -2.156352 1.069799 2.111670 17 1 0 -3.078772 1.504049 2.433711 18 1 0 -1.387888 1.422317 2.776540 19 8 0 -4.500293 -0.832954 0.511831 20 8 0 -4.500296 1.377074 0.511842 21 6 0 -5.086034 0.272057 1.055570 22 1 0 -6.188127 0.272056 0.913329 23 1 0 -5.093496 0.272053 2.178235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510180 0.000000 3 C 2.412776 2.636040 0.000000 4 C 1.343240 2.412773 1.510182 0.000000 5 H 1.093298 2.244592 3.440305 2.158490 0.000000 6 H 2.158491 3.440302 2.244591 1.093297 2.578676 7 C 2.636023 1.669970 2.636541 3.011595 3.365781 8 H 2.898302 2.271351 3.320449 3.374825 3.324362 9 C 3.011599 2.636542 1.669972 2.636024 3.924342 10 H 3.374827 3.320449 2.271351 2.898301 4.097569 11 H 3.332327 3.726100 1.093396 2.153799 4.276000 12 H 2.153799 1.093395 3.726100 3.332325 2.423218 13 C 2.924890 2.583349 1.570966 2.532166 4.003400 14 H 3.875479 3.324073 2.134075 3.421930 4.964963 15 H 3.348316 3.299727 2.196341 2.849749 4.347234 16 C 2.532166 1.570970 2.583350 2.924890 3.451520 17 H 3.421930 2.134079 3.324073 3.875479 4.277504 18 H 2.849744 2.196341 3.299724 3.348312 3.600848 19 O 4.236887 3.549255 2.602210 3.870738 5.195655 20 O 3.870736 2.602208 3.549255 4.236885 4.614745 21 C 4.566496 3.462053 3.462053 4.566496 5.474772 22 H 5.613716 4.483828 4.483829 5.613717 6.475645 23 H 4.941616 3.768890 3.768890 4.941616 5.908549 6 7 8 9 10 6 H 0.000000 7 C 3.924338 0.000000 8 H 4.097567 1.108857 0.000000 9 C 3.365780 1.579091 2.178012 0.000000 10 H 3.324359 2.178012 2.225440 1.108857 0.000000 11 H 2.423214 3.575336 4.169369 2.276454 2.582965 12 H 4.275999 2.276451 2.582965 3.575337 4.169369 13 C 3.451517 2.951048 3.944894 2.487826 3.465766 14 H 4.277500 3.243762 4.289485 2.575097 3.593914 15 H 3.600851 3.960884 4.912152 3.472156 4.359994 16 C 4.003400 2.487828 3.465769 2.951051 3.944896 17 H 4.964962 2.575100 3.593918 3.243764 4.289487 18 H 4.347229 3.472156 4.359995 3.960885 4.912151 19 O 4.614745 2.317692 3.030779 1.371808 2.065755 20 O 5.195652 1.371809 2.065755 2.317692 3.030781 21 C 5.474770 2.257486 3.063886 2.257485 3.063888 22 H 6.475643 3.149510 3.739175 3.149509 3.739177 23 H 5.908548 2.993507 3.953891 2.993507 3.953892 11 12 13 14 15 11 H 0.000000 12 H 4.813398 0.000000 13 C 2.250467 3.569914 0.000000 14 H 2.523701 4.269569 1.069179 0.000000 15 H 2.582454 4.212174 1.075575 1.727222 0.000000 16 C 3.569916 2.250467 1.595482 2.252643 2.197113 17 H 4.269571 2.523701 2.252641 2.463990 2.941387 18 H 4.212172 2.582453 2.197113 2.941390 2.300524 19 O 2.952976 4.399749 2.854460 2.393831 3.849414 20 O 4.399751 2.952972 3.416722 3.343039 4.461188 21 C 4.061984 4.061981 3.214774 2.728768 4.238055 22 H 4.972735 4.972730 4.281076 3.673887 5.276071 23 H 4.347721 4.347716 3.044280 2.375331 3.925887 16 17 18 19 20 16 C 0.000000 17 H 1.069178 0.000000 18 H 1.075574 1.727224 0.000000 19 O 3.416725 3.343041 4.461190 0.000000 20 O 2.854459 2.393833 3.849414 2.210028 0.000000 21 C 3.214775 2.728769 4.238057 1.363743 1.363742 22 H 4.281077 3.673888 5.276073 2.056947 2.056947 23 H 3.044280 2.375330 3.925889 2.085625 2.085623 21 22 23 21 C 0.000000 22 H 1.111233 0.000000 23 H 1.122690 1.672783 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.147725 0.671620 -0.559973 2 6 0 0.892750 1.318019 -0.023457 3 6 0 0.892749 -1.318021 -0.023454 4 6 0 2.147725 -0.671620 -0.559973 5 1 0 2.842192 1.289337 -1.135684 6 1 0 2.842189 -1.289340 -1.135682 7 6 0 -0.472003 0.789545 -0.827797 8 1 0 -0.391693 1.112718 -1.885470 9 6 0 -0.472006 -0.789547 -0.827796 10 1 0 -0.391693 -1.112722 -1.885468 11 1 0 0.956544 -2.406700 -0.102329 12 1 0 0.956543 2.406698 -0.102331 13 6 0 0.581693 -0.797741 1.425852 14 1 0 -0.354220 -1.231995 1.706270 15 1 0 1.319617 -1.150262 2.124465 16 6 0 0.581694 0.797742 1.425854 17 1 0 -0.354218 1.231995 1.706272 18 1 0 1.319622 1.150261 2.124461 19 8 0 -1.688274 -1.105013 -0.277313 20 8 0 -1.688271 1.105014 -0.277313 21 6 0 -2.297769 0.000002 0.239650 22 1 0 -3.392388 0.000003 0.048211 23 1 0 -2.355486 0.000003 1.360856 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0420302 1.1494615 1.0478501 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 673.9196190468 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= 9.64D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_2\IRC calcs\exo\E2_exo_IRCTSE_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999975 0.000000 0.007081 0.000000 Ang= 0.81 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -500.547759483 A.U. after 11 cycles NFock= 11 Conv=0.62D-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 -0.017767700 0.001614627 -0.014921993 2 6 -0.028112586 -0.014136444 0.007325635 3 6 -0.028111717 0.014136784 0.007323702 4 6 -0.017768711 -0.001615401 -0.014920952 5 1 0.004216067 -0.004007164 0.007614401 6 1 0.004216510 0.004007159 0.007614083 7 6 0.059711735 -0.019641578 -0.023496988 8 1 -0.005403574 0.006481580 0.010208977 9 6 0.059712892 0.019642216 -0.023496856 10 1 -0.005403787 -0.006481686 0.010208895 11 1 -0.003470908 -0.000528369 0.005224251 12 1 -0.003470801 0.000528667 0.005223941 13 6 0.013210240 0.016188165 -0.017493736 14 1 -0.015169877 -0.001812361 0.008613742 15 1 0.010049353 -0.004427611 0.006933870 16 6 0.013210456 -0.016188734 -0.017496198 17 1 -0.015170040 0.001812674 0.008613887 18 1 0.010049453 0.004427759 0.006934336 19 8 -0.006307764 -0.044008146 0.000619181 20 8 -0.006307238 0.044008297 0.000619072 21 6 -0.047115699 -0.000000331 0.042379881 22 1 0.005478001 0.000000034 -0.018253735 23 1 0.019725694 -0.000000137 -0.005377397 ------------------------------------------------------------------- Cartesian Forces: Max 0.059712892 RMS 0.018641938 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030357488 RMS 0.007148479 Search for a local minimum. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -1.76D-02 DEPred=-1.31D-02 R= 1.34D+00 TightC=F SS= 1.41D+00 RLast= 4.92D-01 DXNew= 2.4000D+00 1.4760D+00 Trust test= 1.34D+00 RLast= 4.92D-01 DXMaxT set to 1.48D+00 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01009 0.01350 0.01725 0.02095 0.02109 Eigenvalues --- 0.02152 0.02356 0.02599 0.02680 0.03249 Eigenvalues --- 0.03504 0.03564 0.04004 0.04127 0.04366 Eigenvalues --- 0.04999 0.05032 0.05145 0.05417 0.05578 Eigenvalues --- 0.05871 0.06055 0.06292 0.06818 0.06825 Eigenvalues --- 0.07041 0.07125 0.07408 0.07795 0.07991 Eigenvalues --- 0.08090 0.08947 0.10415 0.11592 0.11783 Eigenvalues --- 0.14135 0.14244 0.15094 0.16356 0.18927 Eigenvalues --- 0.22143 0.24441 0.26345 0.27227 0.29807 Eigenvalues --- 0.30852 0.31322 0.32586 0.33039 0.33169 Eigenvalues --- 0.33922 0.34814 0.34861 0.35354 0.35356 Eigenvalues --- 0.35870 0.36801 0.37217 0.38726 0.39930 Eigenvalues --- 0.40596 0.45170 0.58056 RFO step: Lambda=-1.94887848D-02 EMin= 1.00900171D-02 Quartic linear search produced a step of 0.67464. Iteration 1 RMS(Cart)= 0.03084365 RMS(Int)= 0.00107616 Iteration 2 RMS(Cart)= 0.00089364 RMS(Int)= 0.00069339 Iteration 3 RMS(Cart)= 0.00000069 RMS(Int)= 0.00069339 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85383 -0.01086 0.03074 -0.01064 0.01993 2.87376 R2 2.53836 -0.00868 0.01182 -0.00359 0.00782 2.54618 R3 2.06603 -0.00391 -0.00107 -0.00602 -0.00709 2.05894 R4 3.15579 -0.03036 -0.15025 -0.02371 -0.17387 2.98191 R5 2.06622 -0.00005 0.00364 0.00048 0.00413 2.07034 R6 2.96870 -0.00697 0.02235 -0.01029 0.01217 2.98087 R7 2.85383 -0.01086 0.03074 -0.01064 0.01993 2.87376 R8 3.15579 -0.03036 -0.15025 -0.02371 -0.17388 2.98191 R9 2.06622 -0.00006 0.00364 0.00048 0.00412 2.07034 R10 2.96870 -0.00697 0.02235 -0.01029 0.01217 2.98086 R11 2.06603 -0.00391 -0.00107 -0.00602 -0.00709 2.05894 R12 2.09544 -0.00803 0.00987 -0.01208 -0.00221 2.09323 R13 2.98405 0.00420 0.07880 0.00426 0.08391 3.06796 R14 2.59234 0.02744 0.00426 0.02893 0.03259 2.62493 R15 2.09544 -0.00803 0.00987 -0.01208 -0.00221 2.09323 R16 2.59234 0.02744 0.00426 0.02894 0.03259 2.62493 R17 2.02046 0.01467 0.00737 0.01896 0.02683 2.04729 R18 2.03254 0.01292 0.00309 0.01605 0.01914 2.05168 R19 3.01502 -0.01069 0.00783 -0.03009 -0.02295 2.99208 R20 4.48873 -0.00271 0.02006 -0.00745 0.01300 4.50173 R21 2.02045 0.01467 0.00737 0.01896 0.02683 2.04729 R22 2.03254 0.01292 0.00309 0.01605 0.01914 2.05168 R23 4.48872 -0.00271 0.02006 -0.00745 0.01300 4.50173 R24 2.57710 0.02858 0.01259 0.03359 0.04604 2.62314 R25 2.57710 0.02858 0.01259 0.03359 0.04605 2.62314 R26 2.09993 -0.00310 0.01103 -0.00656 0.00447 2.10439 R27 2.12158 0.00002 0.02325 0.00020 0.02285 2.14443 A1 2.01311 0.00071 -0.00381 0.00106 -0.00353 2.00958 A2 2.06360 0.00395 -0.01335 0.01566 0.00153 2.06513 A3 2.17123 -0.00301 0.02174 -0.00443 0.01671 2.18794 A4 1.95257 -0.00955 0.00887 -0.04577 -0.03645 1.91611 A5 1.93058 0.00362 -0.02266 0.02226 -0.00229 1.92828 A6 1.92894 -0.00102 -0.02707 0.01071 -0.01618 1.91276 A7 1.90501 -0.00046 0.03995 -0.00381 0.03737 1.94238 A8 1.74948 0.01099 0.02154 0.03266 0.05384 1.80331 A9 1.99090 -0.00363 -0.01125 -0.01871 -0.03364 1.95726 A10 1.95256 -0.00955 0.00887 -0.04577 -0.03645 1.91611 A11 1.93058 0.00362 -0.02266 0.02226 -0.00229 1.92828 A12 1.92894 -0.00102 -0.02707 0.01071 -0.01618 1.91276 A13 1.90501 -0.00046 0.03995 -0.00381 0.03737 1.94238 A14 1.74948 0.01099 0.02154 0.03266 0.05384 1.80331 A15 1.99091 -0.00363 -0.01125 -0.01871 -0.03364 1.95726 A16 2.01311 0.00071 -0.00381 0.00106 -0.00353 2.00958 A17 2.17124 -0.00301 0.02174 -0.00443 0.01671 2.18795 A18 2.06360 0.00395 -0.01335 0.01566 0.00153 2.06513 A19 1.88388 0.00221 0.02319 -0.00526 0.01783 1.90171 A20 1.89279 0.00012 0.00547 0.00058 0.00578 1.89857 A21 2.04712 -0.00805 0.00241 -0.02592 -0.02368 2.02344 A22 1.86654 0.00531 -0.03055 0.04449 0.01366 1.88020 A23 1.96054 -0.00363 0.00522 -0.01308 -0.00840 1.95214 A24 1.80284 0.00552 -0.01074 0.00787 -0.00282 1.80002 A25 1.89279 0.00012 0.00547 0.00059 0.00578 1.89857 A26 1.88388 0.00221 0.02320 -0.00526 0.01783 1.90171 A27 2.04713 -0.00805 0.00241 -0.02592 -0.02368 2.02344 A28 1.86654 0.00531 -0.03055 0.04449 0.01366 1.88020 A29 1.80284 0.00552 -0.01074 0.00787 -0.00282 1.80002 A30 1.96054 -0.00363 0.00522 -0.01309 -0.00841 1.95214 A31 1.85540 -0.00127 -0.01157 -0.00464 -0.01521 1.84018 A32 1.93353 0.00054 0.00286 -0.00454 -0.00167 1.93186 A33 1.90836 0.00018 -0.00069 0.00529 0.00381 1.91217 A34 1.87244 0.00085 0.00756 0.00495 0.01214 1.88457 A35 1.98904 -0.00096 0.00748 -0.00757 -0.00080 1.98824 A36 1.90472 0.00066 -0.00547 0.00601 0.00137 1.90609 A37 2.08141 -0.00001 -0.01150 0.00070 -0.00981 2.07160 A38 1.90835 0.00018 -0.00069 0.00530 0.00381 1.91216 A39 1.85540 -0.00127 -0.01157 -0.00464 -0.01521 1.84018 A40 1.93353 0.00054 0.00286 -0.00454 -0.00167 1.93186 A41 1.98904 -0.00096 0.00748 -0.00757 -0.00080 1.98824 A42 1.90472 0.00065 -0.00547 0.00601 0.00137 1.90609 A43 1.87244 0.00085 0.00756 0.00494 0.01214 1.88458 A44 2.08141 -0.00001 -0.01150 0.00070 -0.00981 2.07160 A45 1.94125 -0.00473 0.00814 -0.00569 0.00217 1.94342 A46 1.94125 -0.00473 0.00814 -0.00569 0.00217 1.94342 A47 1.88926 -0.00110 0.00427 0.00191 0.00645 1.89571 A48 1.95513 -0.00409 -0.00293 -0.02268 -0.02592 1.92921 A49 1.98401 -0.00253 0.01363 -0.01456 -0.00162 1.98239 A50 1.95513 -0.00409 -0.00293 -0.02268 -0.02592 1.92921 A51 1.98401 -0.00253 0.01363 -0.01456 -0.00162 1.98239 A52 1.69250 0.01521 -0.02778 0.07560 0.04842 1.74093 A53 1.09057 0.00013 0.00539 -0.00910 -0.00458 1.08599 A54 1.67288 0.00223 -0.03379 0.02577 -0.00798 1.66491 A55 1.67289 0.00223 -0.03379 0.02577 -0.00798 1.66491 D1 -0.96738 -0.00739 0.01190 -0.03732 -0.02493 -0.99231 D2 -3.09521 -0.00274 -0.02960 -0.01646 -0.04582 -3.14104 D3 0.96607 0.00005 0.02783 -0.01694 0.01085 0.97692 D4 1.90479 -0.00173 0.03215 0.00769 0.03989 1.94468 D5 -0.22303 0.00292 -0.00936 0.02855 0.01900 -0.20404 D6 -2.44494 0.00571 0.04807 0.02807 0.07567 -2.36927 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.85341 0.00731 0.01467 0.05171 0.06708 2.92049 D9 -2.85342 -0.00731 -0.01467 -0.05171 -0.06708 -2.92050 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -1.11446 -0.00139 0.01521 -0.01766 -0.00252 -1.11698 D12 0.90186 0.00607 -0.00565 0.03215 0.02644 0.92830 D13 2.93374 0.00821 -0.01391 0.02643 0.01234 2.94608 D14 1.02797 -0.00353 0.01928 -0.02278 -0.00455 1.02342 D15 3.04430 0.00393 -0.00159 0.02703 0.02440 3.06869 D16 -1.20702 0.00607 -0.00985 0.02131 0.01031 -1.19671 D17 3.12403 -0.00228 0.03125 -0.02905 0.00303 3.12706 D18 -1.14283 0.00518 0.01038 0.02075 0.03198 -1.11085 D19 0.88905 0.00732 0.00212 0.01504 0.01788 0.90693 D20 -0.90748 0.00030 -0.02663 0.01324 -0.01352 -0.92100 D21 -3.06204 0.00214 -0.02814 0.02217 -0.00548 -3.06752 D22 1.19239 0.00157 -0.03205 0.02126 -0.01041 1.18198 D23 1.15469 -0.00529 -0.01560 -0.01766 -0.03419 1.12050 D24 -0.99987 -0.00346 -0.01711 -0.00874 -0.02614 -1.02601 D25 -3.02862 -0.00402 -0.02103 -0.00964 -0.03107 -3.05969 D26 -3.09568 -0.00090 0.03899 -0.01084 0.02648 -3.06920 D27 1.03295 0.00094 0.03748 -0.00192 0.03452 1.06747 D28 -0.99580 0.00037 0.03356 -0.00282 0.02959 -0.96622 D29 0.96739 0.00739 -0.01190 0.03732 0.02493 0.99232 D30 -1.90479 0.00173 -0.03215 -0.00769 -0.03989 -1.94468 D31 3.09521 0.00274 0.02960 0.01646 0.04582 3.14104 D32 0.22303 -0.00292 0.00936 -0.02855 -0.01899 0.20404 D33 -0.96606 -0.00005 -0.02783 0.01694 -0.01085 -0.97691 D34 2.44494 -0.00571 -0.04807 -0.02807 -0.07567 2.36927 D35 -0.90186 -0.00607 0.00565 -0.03215 -0.02644 -0.92830 D36 1.11446 0.00139 -0.01521 0.01766 0.00252 1.11698 D37 -2.93373 -0.00821 0.01391 -0.02643 -0.01234 -2.94608 D38 -3.04429 -0.00393 0.00159 -0.02703 -0.02440 -3.06869 D39 -1.02797 0.00353 -0.01928 0.02278 0.00455 -1.02341 D40 1.20702 -0.00607 0.00985 -0.02131 -0.01031 1.19672 D41 1.14283 -0.00518 -0.01038 -0.02075 -0.03198 1.11085 D42 -3.12404 0.00228 -0.03124 0.02905 -0.00303 -3.12706 D43 -0.88905 -0.00732 -0.00212 -0.01504 -0.01788 -0.90693 D44 3.06204 -0.00214 0.02814 -0.02217 0.00548 3.06752 D45 -1.19240 -0.00157 0.03205 -0.02126 0.01041 -1.18199 D46 0.90748 -0.00030 0.02663 -0.01324 0.01352 0.92100 D47 0.99987 0.00345 0.01711 0.00874 0.02614 1.02601 D48 3.02861 0.00402 0.02103 0.00964 0.03107 3.05969 D49 -1.15469 0.00529 0.01560 0.01766 0.03419 -1.12051 D50 -1.03295 -0.00094 -0.03748 0.00191 -0.03452 -1.06747 D51 0.99580 -0.00037 -0.03356 0.00282 -0.02959 0.96621 D52 3.09568 0.00090 -0.03899 0.01084 -0.02648 3.06920 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -2.02757 -0.00541 -0.01416 -0.01735 -0.03136 -2.05893 D55 2.18401 -0.00624 -0.00043 -0.02568 -0.02643 2.15758 D56 2.02758 0.00541 0.01416 0.01735 0.03136 2.05894 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 -2.07160 -0.00083 0.01374 -0.00834 0.00493 -2.06667 D59 -2.18401 0.00624 0.00043 0.02568 0.02643 -2.15758 D60 2.07160 0.00083 -0.01374 0.00834 -0.00493 2.06667 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 -1.90673 -0.00047 0.00101 -0.00341 -0.00224 -1.90897 D63 2.17880 0.00685 -0.03827 0.03918 0.00066 2.17946 D64 0.17366 -0.00083 0.00149 -0.01147 -0.00996 0.16370 D65 1.90673 0.00047 -0.00101 0.00341 0.00225 1.90897 D66 -0.17366 0.00083 -0.00149 0.01147 0.00995 -0.16371 D67 -2.17880 -0.00685 0.03827 -0.03918 -0.00066 -2.17946 D68 -1.65116 0.00320 0.00614 0.02743 0.03375 -1.61741 D69 2.56262 0.00279 0.00488 0.03260 0.03752 2.60013 D70 0.45208 0.00197 0.00189 0.02629 0.02766 0.47973 D71 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D72 2.07332 -0.00211 -0.01032 -0.00707 -0.01715 2.05617 D73 -2.11741 -0.00119 0.00033 -0.00145 -0.00118 -2.11859 D74 -2.07332 0.00211 0.01032 0.00707 0.01715 -2.05617 D75 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D76 2.09245 0.00092 0.01065 0.00562 0.01598 2.10843 D77 2.11742 0.00119 -0.00033 0.00145 0.00118 2.11860 D78 -2.09244 -0.00092 -0.01065 -0.00562 -0.01598 -2.10842 D79 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D80 -0.48577 -0.00238 -0.00119 -0.02891 -0.02952 -0.51529 D81 1.14721 -0.00101 -0.02152 -0.01372 -0.03471 1.11250 D82 1.65116 -0.00320 -0.00614 -0.02743 -0.03375 1.61741 D83 -0.45208 -0.00197 -0.00189 -0.02629 -0.02766 -0.47973 D84 -2.56262 -0.00279 -0.00488 -0.03259 -0.03752 -2.60014 D85 0.48577 0.00238 0.00119 0.02891 0.02952 0.51529 D86 -1.14721 0.00101 0.02152 0.01372 0.03471 -1.11250 D87 0.29103 -0.00204 0.00417 -0.01975 -0.01552 0.27551 D88 2.45525 -0.01077 0.00153 -0.06242 -0.06039 2.39485 D89 -1.93107 0.00409 -0.02654 0.00891 -0.01735 -1.94841 D90 -0.29103 0.00204 -0.00417 0.01975 0.01552 -0.27551 D91 -2.45525 0.01077 -0.00153 0.06242 0.06039 -2.39485 D92 1.93107 -0.00409 0.02654 -0.00891 0.01735 1.94842 D93 0.53748 -0.00307 0.01355 -0.00784 0.00586 0.54334 D94 1.63441 -0.00266 0.01372 -0.01378 0.00029 1.63470 D95 -1.63441 0.00266 -0.01372 0.01378 -0.00029 -1.63470 D96 -0.53748 0.00307 -0.01355 0.00784 -0.00586 -0.54334 D97 2.59313 -0.00021 -0.00009 0.00297 0.00278 2.59591 D98 -2.59313 0.00021 0.00009 -0.00297 -0.00278 -2.59591 Item Value Threshold Converged? Maximum Force 0.030357 0.000450 NO RMS Force 0.007148 0.000300 NO Maximum Displacement 0.135060 0.001800 NO RMS Displacement 0.030757 0.001200 NO Predicted change in Energy=-1.549489D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.734135 0.945759 0.023578 2 6 0 -1.963406 1.591813 0.643347 3 6 0 -1.963402 -1.047685 0.643338 4 6 0 -0.734132 -0.401619 0.023571 5 1 0 -0.047752 1.576295 -0.540704 6 1 0 -0.047749 -1.032149 -0.540715 7 6 0 -3.262820 1.083810 -0.093819 8 1 0 -3.233394 1.421090 -1.148498 9 6 0 -3.262817 -0.539683 -0.093825 10 1 0 -3.233388 -0.876954 -1.148507 11 1 0 -1.884215 -2.139645 0.602770 12 1 0 -1.884227 2.683773 0.602791 13 6 0 -2.151981 -0.519612 2.117714 14 1 0 -3.079484 -0.958840 2.464877 15 1 0 -1.351573 -0.876862 2.758395 16 6 0 -2.151983 1.063727 2.117722 17 1 0 -3.079488 1.502947 2.464890 18 1 0 -1.351573 1.420972 2.758402 19 8 0 -4.470096 -0.855313 0.516361 20 8 0 -4.470100 1.399433 0.516371 21 6 0 -5.072950 0.272057 1.057148 22 1 0 -6.165539 0.272056 0.841859 23 1 0 -5.100658 0.272053 2.191590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520726 0.000000 3 C 2.422607 2.639499 0.000000 4 C 1.347379 2.422604 1.520729 0.000000 5 H 1.089546 2.252098 3.457881 2.168333 0.000000 6 H 2.168335 3.457879 2.252099 1.089545 2.608444 7 C 2.535170 1.577959 2.602914 2.935054 3.283124 8 H 2.801071 2.202890 3.304302 3.307919 3.246816 9 C 2.935056 2.602915 1.577959 2.535171 3.874752 10 H 3.307920 3.304301 2.202889 2.801069 4.066464 11 H 3.343332 3.732519 1.095578 2.163075 4.299806 12 H 2.163075 1.095578 3.732519 3.343331 2.430376 13 C 2.922842 2.582138 1.577405 2.531729 3.985949 14 H 3.884341 3.327076 2.138116 3.430910 4.965060 15 H 3.344010 3.307888 2.208389 2.843650 4.313001 16 C 2.531728 1.577409 2.582137 2.922842 3.428956 17 H 3.430910 2.138119 3.327075 3.884341 4.269706 18 H 2.843645 2.208389 3.307885 3.344005 3.550799 19 O 4.176614 3.505432 2.517270 3.795538 5.156281 20 O 3.795537 2.517270 3.505430 4.176613 4.550367 21 C 4.510815 3.403270 3.403270 4.510815 5.432014 22 H 5.533860 4.408978 4.408977 5.533860 6.406233 23 H 4.921452 3.739141 3.739141 4.921452 5.890529 6 7 8 9 10 6 H 0.000000 7 C 3.874749 0.000000 8 H 4.066463 1.107688 0.000000 9 C 3.283123 1.623493 2.226619 0.000000 10 H 3.246813 2.226618 2.298044 1.107688 0.000000 11 H 2.430373 3.574416 4.191188 2.223885 2.545904 12 H 4.299807 2.223885 2.545906 3.574416 4.191188 13 C 3.428955 2.948864 3.950180 2.474927 3.459094 14 H 4.269704 3.279170 4.329461 2.599280 3.617587 15 H 3.550802 3.953760 4.907713 3.449884 4.336485 16 C 3.985948 2.474929 3.459097 2.948866 3.950181 17 H 4.965059 2.599284 3.617590 3.279172 4.329463 18 H 4.312996 3.449885 4.336487 3.953760 4.907711 19 O 4.550367 2.364326 3.079480 1.389055 2.074054 20 O 5.156278 1.389055 2.074053 2.364326 3.079482 21 C 5.432012 2.293521 3.093398 2.293521 3.093400 22 H 6.406232 3.155981 3.725489 3.155981 3.725491 23 H 5.890529 3.042975 3.995391 3.042975 3.995393 11 12 13 14 15 11 H 0.000000 12 H 4.823418 0.000000 13 C 2.234112 3.553641 0.000000 14 H 2.508069 4.261999 1.083377 0.000000 15 H 2.554417 4.196245 1.085704 1.754580 0.000000 16 C 3.553642 2.234113 1.583339 2.252011 2.194767 17 H 4.262000 2.508069 2.252010 2.461787 2.955559 18 H 4.196242 2.554417 2.194767 2.955561 2.297834 19 O 2.888556 4.383985 2.837373 2.396087 3.840881 20 O 4.383986 2.888553 3.408916 3.360348 4.464683 21 C 4.023778 4.023776 3.206805 2.733261 4.250047 22 H 4.919674 4.919671 4.285229 3.697705 5.307296 23 H 4.322747 4.322743 3.053996 2.382211 3.961933 16 17 18 19 20 16 C 0.000000 17 H 1.083377 0.000000 18 H 1.085703 1.754582 0.000000 19 O 3.408918 3.360350 4.464685 0.000000 20 O 2.837373 2.396089 3.840882 2.254746 0.000000 21 C 3.206806 2.733262 4.250049 1.388108 1.388108 22 H 4.285230 3.697707 5.307298 2.061900 2.061900 23 H 3.053996 2.382210 3.961936 2.115409 2.115407 21 22 23 21 C 0.000000 22 H 1.113598 0.000000 23 H 1.134781 1.719228 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.101603 0.673690 -0.574741 2 6 0 0.840977 1.319749 -0.021535 3 6 0 0.840975 -1.319750 -0.021534 4 6 0 2.101603 -0.673689 -0.574743 5 1 0 2.817154 1.304221 -1.101549 6 1 0 2.817152 -1.304223 -1.101550 7 6 0 -0.417198 0.811746 -0.827069 8 1 0 -0.331466 1.149021 -1.878671 9 6 0 -0.417199 -0.811747 -0.827068 10 1 0 -0.331466 -1.149022 -1.878670 11 1 0 0.922214 -2.411709 -0.057809 12 1 0 0.922213 2.411709 -0.057807 13 6 0 0.573897 -0.791670 1.440659 14 1 0 -0.370830 -1.230894 1.737776 15 1 0 1.338932 -1.148919 2.123189 16 6 0 0.573898 0.791669 1.440661 17 1 0 -0.370828 1.230893 1.737779 18 1 0 1.338937 1.148915 2.123187 19 8 0 -1.655355 -1.127372 -0.282253 20 8 0 -1.655353 1.127374 -0.282252 21 6 0 -2.286236 0.000001 0.225549 22 1 0 -3.365763 0.000002 -0.047805 23 1 0 -2.374514 0.000002 1.356891 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0090997 1.1803191 1.0704920 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 675.4758267737 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= 8.62D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_2\IRC calcs\exo\E2_exo_IRCTSE_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000000 0.002598 0.000000 Ang= -0.30 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -500.567051212 A.U. after 11 cycles NFock= 11 Conv=0.52D-08 -V/T= 2.0096 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 -0.015116536 -0.004714460 -0.009176493 2 6 -0.005389498 -0.011649937 0.013408410 3 6 -0.005388162 0.011650132 0.013406783 4 6 -0.015117713 0.004713731 -0.009175364 5 1 0.004884580 -0.003877713 0.004892102 6 1 0.004884831 0.003877835 0.004891943 7 6 0.032256840 -0.030047471 -0.019043793 8 1 -0.006292504 0.003225225 0.008477909 9 6 0.032257010 0.030048015 -0.019043733 10 1 -0.006292694 -0.003225324 0.008477950 11 1 -0.003672084 0.000633178 0.002694178 12 1 -0.003671922 -0.000633129 0.002693961 13 6 0.006644668 0.008364866 -0.013151545 14 1 -0.005504595 0.001859498 0.007033274 15 1 0.004069113 -0.003204627 0.002080487 16 6 0.006644847 -0.008365096 -0.013153325 17 1 -0.005504558 -0.001859244 0.007033333 18 1 0.004068999 0.003204735 0.002080826 19 8 -0.007160187 -0.022015450 0.002710053 20 8 -0.007160016 0.022015378 0.002710055 21 6 -0.035044552 -0.000000124 0.025215674 22 1 0.008398369 0.000000034 -0.011133890 23 1 0.017205764 -0.000000053 -0.013928797 ------------------------------------------------------------------- Cartesian Forces: Max 0.035044552 RMS 0.012522899 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016864964 RMS 0.004349314 Search for a local minimum. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -1.93D-02 DEPred=-1.55D-02 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 4.15D-01 DXNew= 2.4823D+00 1.2452D+00 Trust test= 1.25D+00 RLast= 4.15D-01 DXMaxT set to 1.48D+00 ITU= 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01014 0.01392 0.01745 0.02087 0.02127 Eigenvalues --- 0.02131 0.02335 0.02653 0.02689 0.03255 Eigenvalues --- 0.03563 0.03702 0.03949 0.04089 0.04402 Eigenvalues --- 0.05080 0.05167 0.05233 0.05357 0.05516 Eigenvalues --- 0.06018 0.06032 0.06363 0.06756 0.06761 Eigenvalues --- 0.07023 0.07232 0.07479 0.07788 0.07999 Eigenvalues --- 0.08254 0.09040 0.10132 0.11556 0.11801 Eigenvalues --- 0.13484 0.14049 0.15434 0.15920 0.18792 Eigenvalues --- 0.21548 0.24732 0.25406 0.27057 0.29845 Eigenvalues --- 0.30857 0.32270 0.32586 0.33038 0.33052 Eigenvalues --- 0.33731 0.34253 0.34861 0.34888 0.35356 Eigenvalues --- 0.35393 0.36801 0.36837 0.38799 0.39484 Eigenvalues --- 0.40500 0.42861 0.47885 RFO step: Lambda=-1.25782775D-02 EMin= 1.01363476D-02 Quartic linear search produced a step of 0.52407. Iteration 1 RMS(Cart)= 0.03055189 RMS(Int)= 0.00110281 Iteration 2 RMS(Cart)= 0.00102404 RMS(Int)= 0.00061479 Iteration 3 RMS(Cart)= 0.00000094 RMS(Int)= 0.00061479 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87376 -0.00905 0.01044 -0.02981 -0.01931 2.85444 R2 2.54618 -0.01453 0.00410 0.00071 0.00494 2.55111 R3 2.05894 -0.00170 -0.00372 -0.00248 -0.00620 2.05275 R4 2.98191 -0.00910 -0.09112 0.08754 -0.00333 2.97858 R5 2.07034 -0.00100 0.00216 -0.00255 -0.00039 2.06995 R6 2.98087 -0.00955 0.00638 -0.03255 -0.02647 2.95440 R7 2.87376 -0.00905 0.01044 -0.02981 -0.01932 2.85444 R8 2.98191 -0.00910 -0.09113 0.08754 -0.00333 2.97859 R9 2.07034 -0.00100 0.00216 -0.00255 -0.00039 2.06995 R10 2.98086 -0.00955 0.00638 -0.03254 -0.02647 2.95440 R11 2.05894 -0.00170 -0.00372 -0.00248 -0.00619 2.05275 R12 2.09323 -0.00726 -0.00116 -0.01820 -0.01936 2.07387 R13 3.06796 -0.01325 0.04397 -0.06431 -0.02012 3.04784 R14 2.62493 0.01686 0.01708 0.03016 0.04697 2.67190 R15 2.09323 -0.00726 -0.00116 -0.01820 -0.01936 2.07387 R16 2.62493 0.01686 0.01708 0.03016 0.04697 2.67190 R17 2.04729 0.00552 0.01406 0.01208 0.02615 2.07344 R18 2.05168 0.00528 0.01003 0.00996 0.01999 2.07168 R19 2.99208 -0.01032 -0.01203 -0.03380 -0.04711 2.94497 R20 4.50173 -0.00152 0.00681 -0.00167 0.00532 4.50705 R21 2.04729 0.00552 0.01406 0.01208 0.02615 2.07344 R22 2.05168 0.00528 0.01003 0.00996 0.01999 2.07168 R23 4.50173 -0.00152 0.00681 -0.00167 0.00532 4.50705 R24 2.62314 0.01011 0.02413 0.03056 0.05521 2.67836 R25 2.62314 0.01011 0.02413 0.03056 0.05521 2.67836 R26 2.10439 -0.00609 0.00234 -0.01778 -0.01543 2.08896 R27 2.14443 -0.00762 0.01197 -0.02612 -0.01425 2.13017 A1 2.00958 0.00026 -0.00185 -0.00130 -0.00433 2.00525 A2 2.06513 0.00479 0.00080 0.02997 0.02937 2.09451 A3 2.18794 -0.00417 0.00876 -0.01931 -0.01221 2.17573 A4 1.91611 -0.00523 -0.01910 -0.03624 -0.05609 1.86002 A5 1.92828 0.00225 -0.00120 0.02730 0.02557 1.95385 A6 1.91276 0.00057 -0.00848 0.01498 0.00838 1.92114 A7 1.94238 -0.00090 0.01958 -0.02024 0.00071 1.94310 A8 1.80331 0.00607 0.02821 0.02504 0.05304 1.85635 A9 1.95726 -0.00274 -0.01763 -0.01229 -0.03134 1.92592 A10 1.91611 -0.00523 -0.01910 -0.03624 -0.05609 1.86002 A11 1.92828 0.00225 -0.00120 0.02730 0.02557 1.95385 A12 1.91276 0.00057 -0.00848 0.01498 0.00838 1.92114 A13 1.94238 -0.00090 0.01959 -0.02024 0.00072 1.94310 A14 1.80331 0.00607 0.02821 0.02504 0.05304 1.85635 A15 1.95726 -0.00274 -0.01763 -0.01229 -0.03134 1.92593 A16 2.00958 0.00026 -0.00185 -0.00130 -0.00433 2.00525 A17 2.18795 -0.00417 0.00876 -0.01931 -0.01222 2.17573 A18 2.06513 0.00479 0.00080 0.02997 0.02938 2.09451 A19 1.90171 0.00252 0.00934 0.00048 0.00902 1.91073 A20 1.89857 -0.00031 0.00303 -0.00415 -0.00206 1.89652 A21 2.02344 -0.00489 -0.01241 -0.02018 -0.03220 1.99124 A22 1.88020 0.00279 0.00716 0.03552 0.04276 1.92295 A23 1.95214 -0.00364 -0.00440 -0.02524 -0.03032 1.92181 A24 1.80002 0.00422 -0.00148 0.01981 0.01824 1.81826 A25 1.89857 -0.00031 0.00303 -0.00415 -0.00206 1.89652 A26 1.90171 0.00252 0.00934 0.00048 0.00902 1.91073 A27 2.02344 -0.00489 -0.01241 -0.02018 -0.03220 1.99124 A28 1.88020 0.00279 0.00716 0.03552 0.04276 1.92295 A29 1.80002 0.00422 -0.00148 0.01982 0.01824 1.81826 A30 1.95214 -0.00364 -0.00440 -0.02524 -0.03032 1.92181 A31 1.84018 -0.00036 -0.00797 0.00684 -0.00050 1.83968 A32 1.93186 0.00038 -0.00088 -0.00819 -0.00902 1.92284 A33 1.91217 -0.00074 0.00200 0.00431 0.00557 1.91773 A34 1.88457 0.00012 0.00636 -0.00104 0.00525 1.88982 A35 1.98824 -0.00041 -0.00042 -0.01520 -0.01631 1.97192 A36 1.90609 0.00099 0.00072 0.01253 0.01406 1.92015 A37 2.07160 0.00020 -0.00514 0.00552 -0.00005 2.07155 A38 1.91216 -0.00074 0.00200 0.00431 0.00557 1.91773 A39 1.84018 -0.00036 -0.00797 0.00684 -0.00051 1.83968 A40 1.93186 0.00038 -0.00088 -0.00819 -0.00902 1.92284 A41 1.98824 -0.00041 -0.00042 -0.01520 -0.01631 1.97192 A42 1.90609 0.00099 0.00072 0.01253 0.01406 1.92015 A43 1.88458 0.00012 0.00636 -0.00104 0.00525 1.88983 A44 2.07160 0.00020 -0.00514 0.00552 -0.00005 2.07155 A45 1.94342 -0.00391 0.00114 -0.01990 -0.01866 1.92475 A46 1.94342 -0.00391 0.00114 -0.01990 -0.01866 1.92475 A47 1.89571 -0.00030 0.00338 0.00070 0.00401 1.89972 A48 1.92921 -0.00271 -0.01358 -0.01089 -0.02475 1.90446 A49 1.98239 -0.00258 -0.00085 -0.02345 -0.02491 1.95748 A50 1.92921 -0.00271 -0.01358 -0.01089 -0.02475 1.90446 A51 1.98239 -0.00258 -0.00085 -0.02345 -0.02491 1.95748 A52 1.74093 0.01136 0.02538 0.07166 0.09753 1.83846 A53 1.08599 -0.00150 -0.00240 -0.02054 -0.02413 1.06186 A54 1.66491 0.00444 -0.00418 0.06330 0.05923 1.72414 A55 1.66491 0.00444 -0.00418 0.06330 0.05923 1.72414 D1 -0.99231 -0.00439 -0.01307 -0.03529 -0.04780 -1.04011 D2 -3.14104 -0.00120 -0.02401 -0.00345 -0.02739 3.11476 D3 0.97692 0.00034 0.00569 -0.01686 -0.01098 0.96594 D4 1.94468 -0.00065 0.02090 0.00817 0.02993 1.97461 D5 -0.20404 0.00253 0.00996 0.04001 0.05033 -0.15371 D6 -2.36927 0.00408 0.03966 0.02659 0.06674 -2.30253 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.92049 0.00529 0.03515 0.05378 0.08749 3.00798 D9 -2.92050 -0.00529 -0.03515 -0.05378 -0.08749 -3.00798 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -1.11698 -0.00105 -0.00132 -0.01070 -0.01236 -1.12934 D12 0.92830 0.00352 0.01385 0.02972 0.04324 0.97154 D13 2.94608 0.00567 0.00647 0.03962 0.04543 2.99151 D14 1.02342 -0.00243 -0.00239 -0.01489 -0.01765 1.00576 D15 3.06869 0.00214 0.01279 0.02553 0.03795 3.10665 D16 -1.19671 0.00428 0.00540 0.03544 0.04014 -1.15657 D17 3.12706 -0.00254 0.00159 -0.02485 -0.02265 3.10441 D18 -1.11085 0.00203 0.01676 0.01557 0.03296 -1.07789 D19 0.90693 0.00418 0.00937 0.02547 0.03515 0.94208 D20 -0.92100 0.00020 -0.00709 0.01217 0.00457 -0.91644 D21 -3.06752 0.00132 -0.00287 0.02387 0.02133 -3.04619 D22 1.18198 0.00120 -0.00546 0.02534 0.01990 1.20188 D23 1.12050 -0.00241 -0.01792 -0.00986 -0.02857 1.09193 D24 -1.02601 -0.00129 -0.01370 0.00184 -0.01181 -1.03782 D25 -3.05969 -0.00141 -0.01629 0.00331 -0.01324 -3.07293 D26 -3.06920 -0.00120 0.01388 -0.02508 -0.01233 -3.08153 D27 1.06747 -0.00007 0.01809 -0.01338 0.00444 1.07191 D28 -0.96622 -0.00020 0.01551 -0.01190 0.00301 -0.96321 D29 0.99232 0.00439 0.01307 0.03529 0.04779 1.04011 D30 -1.94468 0.00065 -0.02090 -0.00817 -0.02993 -1.97461 D31 3.14104 0.00120 0.02401 0.00345 0.02739 -3.11476 D32 0.20404 -0.00253 -0.00995 -0.04001 -0.05033 0.15371 D33 -0.97691 -0.00034 -0.00569 0.01686 0.01098 -0.96594 D34 2.36927 -0.00408 -0.03966 -0.02659 -0.06674 2.30253 D35 -0.92830 -0.00352 -0.01385 -0.02972 -0.04324 -0.97154 D36 1.11698 0.00105 0.00132 0.01070 0.01237 1.12934 D37 -2.94608 -0.00567 -0.00647 -0.03962 -0.04543 -2.99150 D38 -3.06869 -0.00214 -0.01279 -0.02553 -0.03795 -3.10664 D39 -1.02341 0.00243 0.00239 0.01489 0.01765 -1.00576 D40 1.19672 -0.00428 -0.00540 -0.03544 -0.04014 1.15658 D41 1.11085 -0.00203 -0.01676 -0.01557 -0.03296 1.07789 D42 -3.12706 0.00254 -0.00159 0.02485 0.02265 -3.10442 D43 -0.90693 -0.00418 -0.00937 -0.02547 -0.03515 -0.94208 D44 3.06752 -0.00132 0.00287 -0.02387 -0.02133 3.04619 D45 -1.18199 -0.00120 0.00546 -0.02534 -0.01990 -1.20189 D46 0.92100 -0.00020 0.00709 -0.01217 -0.00457 0.91644 D47 1.02601 0.00129 0.01370 -0.00184 0.01181 1.03782 D48 3.05969 0.00141 0.01629 -0.00331 0.01324 3.07293 D49 -1.12051 0.00241 0.01792 0.00986 0.02857 -1.09193 D50 -1.06747 0.00007 -0.01809 0.01338 -0.00444 -1.07191 D51 0.96621 0.00020 -0.01551 0.01191 -0.00301 0.96320 D52 3.06920 0.00120 -0.01388 0.02508 0.01233 3.08153 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -2.05893 -0.00437 -0.01644 -0.01803 -0.03436 -2.09329 D55 2.15758 -0.00351 -0.01385 -0.01457 -0.02856 2.12903 D56 2.05894 0.00437 0.01644 0.01803 0.03436 2.09330 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 -2.06667 0.00086 0.00258 0.00345 0.00580 -2.06086 D59 -2.15758 0.00351 0.01385 0.01457 0.02856 -2.12903 D60 2.06667 -0.00086 -0.00258 -0.00345 -0.00580 2.06087 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 -1.90897 -0.00053 -0.00118 0.00103 0.00087 -1.90810 D63 2.17946 0.00332 0.00035 0.03981 0.03927 2.21873 D64 0.16370 -0.00064 -0.00522 -0.00131 -0.00663 0.15708 D65 1.90897 0.00053 0.00118 -0.00103 -0.00087 1.90810 D66 -0.16371 0.00064 0.00522 0.00131 0.00663 -0.15708 D67 -2.17946 -0.00332 -0.00034 -0.03981 -0.03927 -2.21873 D68 -1.61741 0.00357 0.01769 0.04247 0.06037 -1.55704 D69 2.60013 0.00326 0.01966 0.04893 0.06853 2.66867 D70 0.47973 0.00217 0.01449 0.04363 0.05759 0.53732 D71 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D72 2.05617 -0.00123 -0.00899 0.00196 -0.00716 2.04900 D73 -2.11859 -0.00063 -0.00062 -0.00049 -0.00134 -2.11993 D74 -2.05617 0.00123 0.00899 -0.00196 0.00716 -2.04900 D75 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D76 2.10843 0.00060 0.00837 -0.00245 0.00583 2.11425 D77 2.11860 0.00063 0.00062 0.00049 0.00134 2.11993 D78 -2.10842 -0.00060 -0.00837 0.00245 -0.00583 -2.11425 D79 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D80 -0.51529 -0.00221 -0.01547 -0.04780 -0.06280 -0.57810 D81 1.11250 0.00040 -0.01819 -0.01053 -0.02892 1.08358 D82 1.61741 -0.00357 -0.01769 -0.04247 -0.06037 1.55704 D83 -0.47973 -0.00217 -0.01449 -0.04363 -0.05759 -0.53732 D84 -2.60014 -0.00326 -0.01966 -0.04893 -0.06853 -2.66867 D85 0.51529 0.00221 0.01547 0.04780 0.06280 0.57810 D86 -1.11250 -0.00040 0.01819 0.01052 0.02892 -1.08358 D87 0.27551 -0.00144 -0.00814 -0.00341 -0.01177 0.26374 D88 2.39485 -0.00666 -0.03165 -0.02322 -0.05445 2.34041 D89 -1.94841 0.00419 -0.00909 0.04496 0.03578 -1.91263 D90 -0.27551 0.00144 0.00814 0.00341 0.01177 -0.26374 D91 -2.39485 0.00666 0.03165 0.02322 0.05445 -2.34041 D92 1.94842 -0.00419 0.00909 -0.04496 -0.03578 1.91263 D93 0.54334 -0.00186 0.00307 -0.01239 -0.00923 0.53412 D94 1.63470 -0.00286 0.00015 -0.02581 -0.02475 1.60995 D95 -1.63470 0.00286 -0.00015 0.02581 0.02476 -1.60995 D96 -0.54334 0.00186 -0.00307 0.01239 0.00923 -0.53412 D97 2.59591 0.00050 0.00146 0.00671 0.00776 2.60368 D98 -2.59591 -0.00050 -0.00146 -0.00671 -0.00776 -2.60368 Item Value Threshold Converged? Maximum Force 0.016865 0.000450 NO RMS Force 0.004349 0.000300 NO Maximum Displacement 0.156147 0.001800 NO RMS Displacement 0.030594 0.001200 NO Predicted change in Energy=-1.044978D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.782523 0.947065 -0.003033 2 6 0 -1.978271 1.582855 0.665985 3 6 0 -1.978266 -1.038728 0.665975 4 6 0 -0.782520 -0.402926 -0.003039 5 1 0 -0.067842 1.564836 -0.539284 6 1 0 -0.067836 -1.020691 -0.539295 7 6 0 -3.251191 1.078488 -0.114841 8 1 0 -3.222639 1.457024 -1.144537 9 6 0 -3.251189 -0.534359 -0.114847 10 1 0 -3.222633 -0.912887 -1.144547 11 1 0 -1.915972 -2.132320 0.662355 12 1 0 -1.915984 2.676448 0.662375 13 6 0 -2.119989 -0.507148 2.129381 14 1 0 -3.057427 -0.935568 2.505613 15 1 0 -1.297287 -0.882397 2.749209 16 6 0 -2.119991 1.051262 2.129387 17 1 0 -3.057430 1.479675 2.505625 18 1 0 -1.297288 1.426507 2.749216 19 8 0 -4.478098 -0.880699 0.496609 20 8 0 -4.478102 1.424819 0.496620 21 6 0 -5.099497 0.272057 1.038673 22 1 0 -6.169023 0.272056 0.759230 23 1 0 -5.085863 0.272052 2.165828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510505 0.000000 3 C 2.412622 2.621583 0.000000 4 C 1.349992 2.412621 1.510507 0.000000 5 H 1.086267 2.258924 3.446870 2.161114 0.000000 6 H 2.161115 3.446870 2.258925 1.086267 2.585528 7 C 2.474691 1.576198 2.590871 2.881219 3.248138 8 H 2.741761 2.200517 3.324936 3.273624 3.214141 9 C 2.881220 2.590871 1.576199 2.474692 3.836726 10 H 3.273624 3.324935 2.200518 2.741761 4.056867 11 H 3.348143 3.715699 1.095371 2.172157 4.304473 12 H 2.172157 1.095371 3.715699 3.348143 2.468865 13 C 2.907015 2.555332 1.563399 2.519305 3.952998 14 H 3.874635 3.300191 2.135298 3.428155 4.945810 15 H 3.344660 3.298641 2.197279 2.840730 4.279565 16 C 2.519304 1.563401 2.555332 2.907015 3.405419 17 H 3.428154 2.135300 3.300191 3.874635 4.268063 18 H 2.840726 2.197279 3.298638 3.344656 3.513532 19 O 4.153028 3.513819 2.510542 3.759683 5.148212 20 O 3.759681 2.510540 3.513819 4.153027 4.532449 21 C 4.491887 3.405750 3.405751 4.491887 5.429436 22 H 5.481885 4.391958 4.391959 5.481886 6.370387 23 H 4.866039 3.691187 3.691188 4.866040 5.845465 6 7 8 9 10 6 H 0.000000 7 C 3.836726 0.000000 8 H 4.056867 1.097443 0.000000 9 C 3.248139 1.612847 2.242027 0.000000 10 H 3.214140 2.242027 2.369911 1.097443 0.000000 11 H 2.468864 3.563163 4.225592 2.222685 2.541511 12 H 4.304474 2.222683 2.541510 3.563162 4.225591 13 C 3.405420 2.971597 3.973959 2.513347 3.478369 14 H 4.268063 3.310701 4.367538 2.658068 3.653968 15 H 3.513536 3.983164 4.933674 3.484492 4.343873 16 C 3.952998 2.513347 3.478370 2.971597 3.973959 17 H 4.945810 2.658070 3.653969 3.310702 4.367539 18 H 4.279560 3.484491 4.343872 3.983163 4.933672 19 O 4.532451 2.391147 3.120015 1.413909 2.066549 20 O 5.148211 1.413909 2.066548 2.391147 3.120016 21 C 5.429437 2.323178 3.113382 2.323178 3.113383 22 H 6.370388 3.150885 3.702656 3.150885 3.702657 23 H 5.845466 3.036084 3.979232 3.036085 3.979233 11 12 13 14 15 11 H 0.000000 12 H 4.808768 0.000000 13 C 2.198857 3.511268 0.000000 14 H 2.476436 4.212727 1.097217 0.000000 15 H 2.509988 4.171695 1.096283 1.777712 0.000000 16 C 3.511268 2.198857 1.558410 2.228862 2.190904 17 H 4.212728 2.476436 2.228861 2.415242 2.955812 18 H 4.171692 2.509988 2.190903 2.955813 2.308905 19 O 2.856312 4.386935 2.892432 2.461182 3.897662 20 O 4.386937 2.856308 3.458194 3.409662 4.529347 21 C 4.007178 4.007174 3.267151 2.789323 4.326141 22 H 4.886600 4.886596 4.345015 3.766994 5.387634 23 H 4.253193 4.253189 3.066740 2.385027 4.003298 16 17 18 19 20 16 C 0.000000 17 H 1.097217 0.000000 18 H 1.096284 1.777714 0.000000 19 O 3.458194 3.409663 4.529348 0.000000 20 O 2.892432 2.461182 3.897662 2.305518 0.000000 21 C 3.267151 2.789323 4.326142 1.417326 1.417326 22 H 4.345015 3.766995 5.387635 2.063260 2.063260 23 H 3.066740 2.385027 4.003300 2.117665 2.117664 21 22 23 21 C 0.000000 22 H 1.105430 0.000000 23 H 1.127238 1.775318 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.049081 0.674997 -0.633117 2 6 0 0.829959 1.310791 -0.007711 3 6 0 0.829959 -1.310792 -0.007712 4 6 0 2.049082 -0.674995 -0.633119 5 1 0 2.782659 1.292765 -1.143217 6 1 0 2.782660 -1.292762 -1.143219 7 6 0 -0.413941 0.806424 -0.833984 8 1 0 -0.348228 1.184957 -1.861980 9 6 0 -0.413941 -0.806423 -0.833986 10 1 0 -0.348227 -1.184954 -1.861982 11 1 0 0.892341 -2.404384 -0.009077 12 1 0 0.892337 2.404384 -0.009073 13 6 0 0.635493 -0.779207 1.449621 14 1 0 -0.314919 -1.207623 1.791763 15 1 0 1.435279 -1.154455 2.098751 16 6 0 0.635494 0.779203 1.449623 17 1 0 -0.314918 1.207619 1.791767 18 1 0 1.435282 1.154449 2.098750 19 8 0 -1.662128 -1.152759 -0.267225 20 8 0 -1.662127 1.152759 -0.267222 21 6 0 -2.302690 0.000000 0.252046 22 1 0 -3.361430 0.000000 -0.065831 23 1 0 -2.329762 -0.000001 1.378959 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9824974 1.1798533 1.0750560 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 674.0673502709 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= 8.04D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_2\IRC calcs\exo\E2_exo_IRCTSE_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999959 0.000000 -0.009057 0.000000 Ang= -1.04 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) = -500.578713687 A.U. after 10 cycles NFock= 10 Conv=0.73D-08 -V/T= 2.0097 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 -0.004688282 -0.010146257 -0.003971669 2 6 -0.005396452 -0.007071217 0.003086881 3 6 -0.005396002 0.007071597 0.003085590 4 6 -0.004689156 0.010145840 -0.003970842 5 1 0.003751617 -0.001653074 0.002106885 6 1 0.003751634 0.001653216 0.002106893 7 6 0.014608200 -0.020985928 0.001404606 8 1 -0.003632973 0.001684556 0.002734382 9 6 0.014608421 0.020985827 0.001405060 10 1 -0.003633050 -0.001684601 0.002734480 11 1 -0.002566527 0.000728422 -0.000770798 12 1 -0.002566338 -0.000728503 -0.000770867 13 6 -0.000490756 -0.001223286 -0.005077769 14 1 0.002780970 0.003405264 0.004446810 15 1 -0.001703760 -0.001285670 -0.001448023 16 6 -0.000490598 0.001223322 -0.005078398 17 1 0.002781103 -0.003405175 0.004446825 18 1 -0.001703978 0.001285730 -0.001447892 19 8 -0.003884299 0.001464372 0.002478560 20 8 -0.003884505 -0.001464535 0.002478598 21 6 -0.011102812 0.000000066 0.006953764 22 1 0.004924650 0.000000038 -0.003078627 23 1 0.008622893 -0.000000003 -0.013854446 ------------------------------------------------------------------- Cartesian Forces: Max 0.020985928 RMS 0.006067464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016131617 RMS 0.002516542 Search for a local minimum. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -1.17D-02 DEPred=-1.04D-02 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 4.23D-01 DXNew= 2.4823D+00 1.2693D+00 Trust test= 1.12D+00 RLast= 4.23D-01 DXMaxT set to 1.48D+00 ITU= 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01024 0.01381 0.01767 0.02036 0.02086 Eigenvalues --- 0.02113 0.02278 0.02652 0.02749 0.03175 Eigenvalues --- 0.03567 0.03859 0.03936 0.04015 0.04418 Eigenvalues --- 0.05082 0.05203 0.05216 0.05473 0.05525 Eigenvalues --- 0.05880 0.06029 0.06416 0.06617 0.06699 Eigenvalues --- 0.06978 0.07273 0.07486 0.07749 0.07967 Eigenvalues --- 0.08686 0.08953 0.10370 0.10896 0.11796 Eigenvalues --- 0.13463 0.14124 0.15700 0.15780 0.18618 Eigenvalues --- 0.21190 0.24794 0.24957 0.26898 0.29996 Eigenvalues --- 0.30971 0.31480 0.32586 0.33105 0.33112 Eigenvalues --- 0.33867 0.34861 0.34861 0.35356 0.35375 Eigenvalues --- 0.36446 0.36801 0.37166 0.38850 0.38872 Eigenvalues --- 0.40379 0.41047 0.47077 RFO step: Lambda=-7.79591491D-03 EMin= 1.02367177D-02 Quartic linear search produced a step of 0.40621. Iteration 1 RMS(Cart)= 0.02784689 RMS(Int)= 0.00091986 Iteration 2 RMS(Cart)= 0.00073258 RMS(Int)= 0.00058879 Iteration 3 RMS(Cart)= 0.00000055 RMS(Int)= 0.00058879 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85444 -0.00078 -0.00785 0.00980 0.00213 2.85658 R2 2.55111 -0.01384 0.00201 -0.03862 -0.03616 2.51495 R3 2.05275 0.00049 -0.00252 0.00309 0.00058 2.05332 R4 2.97858 -0.00791 -0.00135 -0.12675 -0.12831 2.85028 R5 2.06995 -0.00087 -0.00016 -0.00255 -0.00271 2.06724 R6 2.95440 -0.00604 -0.01075 -0.01165 -0.02265 2.93175 R7 2.85444 -0.00078 -0.00785 0.00979 0.00213 2.85658 R8 2.97859 -0.00791 -0.00135 -0.12676 -0.12831 2.85027 R9 2.06995 -0.00087 -0.00016 -0.00255 -0.00271 2.06724 R10 2.95440 -0.00604 -0.01075 -0.01165 -0.02265 2.93175 R11 2.05275 0.00049 -0.00252 0.00309 0.00058 2.05332 R12 2.07387 -0.00208 -0.00786 -0.00344 -0.01130 2.06256 R13 3.04784 -0.01613 -0.00817 -0.03901 -0.04738 3.00046 R14 2.67190 0.00394 0.01908 0.00392 0.02271 2.69461 R15 2.07387 -0.00208 -0.00786 -0.00344 -0.01130 2.06256 R16 2.67190 0.00394 0.01908 0.00392 0.02271 2.69461 R17 2.07344 -0.00299 0.01062 -0.01628 -0.00575 2.06769 R18 2.07168 -0.00166 0.00812 -0.01297 -0.00485 2.06682 R19 2.94497 -0.00418 -0.01914 -0.00742 -0.02795 2.91702 R20 4.50705 -0.00164 0.00216 0.00527 0.00806 4.51511 R21 2.07344 -0.00299 0.01062 -0.01628 -0.00575 2.06769 R22 2.07168 -0.00166 0.00812 -0.01297 -0.00485 2.06682 R23 4.50705 -0.00163 0.00216 0.00527 0.00807 4.51512 R24 2.67836 -0.00517 0.02243 -0.02701 -0.00441 2.67395 R25 2.67836 -0.00517 0.02243 -0.02701 -0.00441 2.67395 R26 2.08896 -0.00399 -0.00627 -0.01406 -0.02033 2.06863 R27 2.13017 -0.00928 -0.00579 -0.03579 -0.04143 2.08874 A1 2.00525 -0.00031 -0.00176 -0.00916 -0.01168 1.99357 A2 2.09451 0.00306 0.01193 0.02287 0.03355 2.12806 A3 2.17573 -0.00262 -0.00496 -0.00953 -0.01592 2.15981 A4 1.86002 -0.00102 -0.02279 0.01689 -0.00611 1.85391 A5 1.95385 0.00043 0.01038 -0.00418 0.00598 1.95983 A6 1.92114 0.00102 0.00340 -0.01331 -0.00936 1.91178 A7 1.94310 -0.00032 0.00029 -0.00504 -0.00426 1.93884 A8 1.85635 0.00096 0.02154 0.01242 0.03389 1.89024 A9 1.92592 -0.00100 -0.01273 -0.00547 -0.01844 1.90749 A10 1.86002 -0.00102 -0.02279 0.01690 -0.00611 1.85391 A11 1.95385 0.00043 0.01039 -0.00418 0.00598 1.95983 A12 1.92114 0.00102 0.00340 -0.01331 -0.00936 1.91178 A13 1.94310 -0.00032 0.00029 -0.00504 -0.00426 1.93884 A14 1.85635 0.00096 0.02154 0.01242 0.03390 1.89025 A15 1.92593 -0.00100 -0.01273 -0.00547 -0.01844 1.90749 A16 2.00525 -0.00031 -0.00176 -0.00916 -0.01168 1.99357 A17 2.17573 -0.00262 -0.00496 -0.00953 -0.01592 2.15981 A18 2.09451 0.00306 0.01193 0.02287 0.03355 2.12806 A19 1.91073 0.00017 0.00366 0.02113 0.02442 1.93515 A20 1.89652 0.00090 -0.00083 0.00750 0.00638 1.90290 A21 1.99124 -0.00026 -0.01308 0.01670 0.00342 1.99466 A22 1.92295 0.00062 0.01737 -0.01069 0.00647 1.92942 A23 1.92181 -0.00210 -0.01232 -0.03495 -0.04734 1.87447 A24 1.81826 0.00078 0.00741 -0.00127 0.00595 1.82421 A25 1.89652 0.00090 -0.00083 0.00750 0.00638 1.90290 A26 1.91073 0.00017 0.00366 0.02113 0.02442 1.93515 A27 1.99124 -0.00026 -0.01308 0.01670 0.00342 1.99466 A28 1.92295 0.00062 0.01737 -0.01069 0.00647 1.92942 A29 1.81826 0.00078 0.00741 -0.00127 0.00595 1.82421 A30 1.92181 -0.00210 -0.01232 -0.03495 -0.04734 1.87447 A31 1.83968 0.00047 -0.00020 0.02280 0.02355 1.86323 A32 1.92284 0.00027 -0.00366 -0.00847 -0.01227 1.91057 A33 1.91773 -0.00141 0.00226 -0.01124 -0.00936 1.90837 A34 1.88982 -0.00091 0.00213 -0.01064 -0.00808 1.88174 A35 1.97192 0.00020 -0.00663 -0.01082 -0.01857 1.95335 A36 1.92015 0.00134 0.00571 0.01801 0.02429 1.94444 A37 2.07155 -0.00047 -0.00002 -0.01092 -0.01309 2.05846 A38 1.91773 -0.00141 0.00226 -0.01124 -0.00936 1.90837 A39 1.83968 0.00047 -0.00021 0.02280 0.02355 1.86323 A40 1.92284 0.00027 -0.00366 -0.00847 -0.01227 1.91057 A41 1.97192 0.00020 -0.00663 -0.01082 -0.01857 1.95335 A42 1.92015 0.00134 0.00571 0.01801 0.02429 1.94444 A43 1.88983 -0.00091 0.00213 -0.01064 -0.00808 1.88174 A44 2.07155 -0.00047 -0.00002 -0.01092 -0.01309 2.05846 A45 1.92475 -0.00016 -0.00758 0.00321 -0.00400 1.92075 A46 1.92475 -0.00016 -0.00758 0.00321 -0.00400 1.92075 A47 1.89972 -0.00111 0.00163 0.00018 0.00126 1.90098 A48 1.90446 -0.00055 -0.01005 0.00655 -0.00338 1.90108 A49 1.95748 -0.00093 -0.01012 -0.01831 -0.02922 1.92826 A50 1.90446 -0.00055 -0.01005 0.00655 -0.00338 1.90108 A51 1.95748 -0.00093 -0.01012 -0.01831 -0.02922 1.92826 A52 1.83846 0.00422 0.03962 0.02522 0.06534 1.90379 A53 1.06186 -0.00105 -0.00980 -0.01718 -0.02854 1.03332 A54 1.72414 0.00212 0.02406 0.02905 0.05369 1.77783 A55 1.72414 0.00212 0.02406 0.02906 0.05369 1.77783 D1 -1.04011 0.00022 -0.01941 0.01585 -0.00336 -1.04347 D2 3.11476 0.00104 -0.01113 0.01344 0.00235 3.11711 D3 0.96594 0.00130 -0.00446 0.03297 0.02846 0.99440 D4 1.97461 0.00110 0.01216 0.04924 0.06232 2.03692 D5 -0.15371 0.00192 0.02044 0.04682 0.06803 -0.08568 D6 -2.30253 0.00218 0.02711 0.06636 0.09414 -2.20839 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.00798 0.00141 0.03554 0.03784 0.07115 3.07913 D9 -3.00798 -0.00141 -0.03554 -0.03784 -0.07115 -3.07913 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -1.12934 -0.00094 -0.00502 -0.00788 -0.01311 -1.14245 D12 0.97154 0.00047 0.01756 -0.00369 0.01410 0.98564 D13 2.99151 0.00189 0.01845 0.00954 0.02784 3.01935 D14 1.00576 -0.00127 -0.00717 -0.00505 -0.01225 0.99351 D15 3.10665 0.00013 0.01542 -0.00086 0.01495 3.12160 D16 -1.15657 0.00155 0.01630 0.01236 0.02870 -1.12787 D17 3.10441 -0.00207 -0.00920 -0.00681 -0.01593 3.08848 D18 -1.07789 -0.00067 0.01339 -0.00262 0.01127 -1.06662 D19 0.94208 0.00075 0.01428 0.01060 0.02502 0.96709 D20 -0.91644 -0.00069 0.00185 -0.02996 -0.02830 -0.94474 D21 -3.04619 -0.00044 0.00866 -0.02445 -0.01484 -3.06103 D22 1.20188 0.00024 0.00808 -0.02030 -0.01206 1.18982 D23 1.09193 -0.00087 -0.01161 -0.00999 -0.02185 1.07008 D24 -1.03782 -0.00062 -0.00480 -0.00449 -0.00839 -1.04621 D25 -3.07293 0.00006 -0.00538 -0.00034 -0.00560 -3.07854 D26 -3.08153 -0.00125 -0.00501 -0.01161 -0.01710 -3.09863 D27 1.07191 -0.00100 0.00180 -0.00610 -0.00364 1.06827 D28 -0.96321 -0.00032 0.00122 -0.00195 -0.00086 -0.96406 D29 1.04011 -0.00022 0.01941 -0.01585 0.00337 1.04348 D30 -1.97461 -0.00110 -0.01216 -0.04924 -0.06231 -2.03692 D31 -3.11476 -0.00104 0.01113 -0.01343 -0.00235 -3.11710 D32 0.15371 -0.00192 -0.02044 -0.04682 -0.06803 0.08568 D33 -0.96594 -0.00130 0.00446 -0.03297 -0.02846 -0.99440 D34 2.30253 -0.00218 -0.02711 -0.06636 -0.09414 2.20839 D35 -0.97154 -0.00047 -0.01757 0.00369 -0.01410 -0.98563 D36 1.12934 0.00094 0.00502 0.00788 0.01311 1.14245 D37 -2.99150 -0.00189 -0.01845 -0.00954 -0.02784 -3.01935 D38 -3.10664 -0.00013 -0.01542 0.00086 -0.01495 -3.12160 D39 -1.00576 0.00127 0.00717 0.00505 0.01225 -0.99351 D40 1.15658 -0.00155 -0.01630 -0.01236 -0.02870 1.12788 D41 1.07789 0.00067 -0.01339 0.00262 -0.01127 1.06662 D42 -3.10442 0.00207 0.00920 0.00681 0.01593 -3.08848 D43 -0.94208 -0.00075 -0.01428 -0.01060 -0.02502 -0.96709 D44 3.04619 0.00044 -0.00866 0.02445 0.01484 3.06103 D45 -1.20189 -0.00024 -0.00808 0.02031 0.01206 -1.18982 D46 0.91644 0.00069 -0.00185 0.02996 0.02831 0.94474 D47 1.03782 0.00062 0.00480 0.00449 0.00839 1.04620 D48 3.07293 -0.00006 0.00538 0.00034 0.00561 3.07853 D49 -1.09193 0.00087 0.01161 0.00999 0.02185 -1.07008 D50 -1.07191 0.00100 -0.00180 0.00610 0.00364 -1.06827 D51 0.96320 0.00032 -0.00122 0.00196 0.00086 0.96406 D52 3.08153 0.00125 0.00501 0.01161 0.01710 3.09863 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -2.09329 -0.00114 -0.01396 -0.02406 -0.03825 -2.13154 D55 2.12903 0.00059 -0.01160 0.02268 0.01069 2.13972 D56 2.09330 0.00114 0.01396 0.02405 0.03825 2.13154 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 -2.06086 0.00173 0.00236 0.04673 0.04894 -2.01192 D59 -2.12903 -0.00059 0.01160 -0.02268 -0.01069 -2.13972 D60 2.06087 -0.00173 -0.00236 -0.04673 -0.04894 2.01192 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 -1.90810 -0.00166 0.00035 -0.02514 -0.02418 -1.93228 D63 2.21873 -0.00005 0.01595 -0.03807 -0.02228 2.19645 D64 0.15708 -0.00020 -0.00269 -0.00802 -0.01067 0.14641 D65 1.90810 0.00166 -0.00035 0.02514 0.02418 1.93228 D66 -0.15708 0.00020 0.00269 0.00802 0.01067 -0.14641 D67 -2.21873 0.00005 -0.01595 0.03807 0.02228 -2.19645 D68 -1.55704 0.00286 0.02452 0.06133 0.08568 -1.47136 D69 2.66867 0.00275 0.02784 0.06450 0.09173 2.76039 D70 0.53732 0.00156 0.02339 0.05627 0.07877 0.61609 D71 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D72 2.04900 -0.00022 -0.00291 0.01433 0.01173 2.06074 D73 -2.11993 -0.00029 -0.00054 0.00619 0.00579 -2.11414 D74 -2.04900 0.00022 0.00291 -0.01433 -0.01173 -2.06074 D75 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D76 2.11425 -0.00007 0.00237 -0.00814 -0.00595 2.10831 D77 2.11993 0.00029 0.00054 -0.00619 -0.00579 2.11414 D78 -2.11425 0.00007 -0.00237 0.00813 0.00594 -2.10831 D79 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D80 -0.57810 -0.00145 -0.02551 -0.06133 -0.08626 -0.66436 D81 1.08358 -0.00028 -0.01175 -0.04558 -0.05752 1.02606 D82 1.55704 -0.00286 -0.02452 -0.06133 -0.08568 1.47136 D83 -0.53732 -0.00156 -0.02339 -0.05627 -0.07877 -0.61609 D84 -2.66867 -0.00275 -0.02784 -0.06449 -0.09172 -2.76040 D85 0.57810 0.00145 0.02551 0.06133 0.08626 0.66436 D86 -1.08358 0.00028 0.01175 0.04558 0.05752 -1.02606 D87 0.26374 -0.00060 -0.00478 -0.01356 -0.01833 0.24541 D88 2.34041 -0.00223 -0.02212 -0.00173 -0.02364 2.31677 D89 -1.91263 0.00207 0.01454 0.02260 0.03706 -1.87557 D90 -0.26374 0.00060 0.00478 0.01356 0.01833 -0.24541 D91 -2.34041 0.00223 0.02212 0.00173 0.02364 -2.31677 D92 1.91263 -0.00207 -0.01454 -0.02260 -0.03706 1.87557 D93 0.53412 -0.00109 -0.00375 -0.00752 -0.01083 0.52328 D94 1.60995 -0.00177 -0.01006 -0.01962 -0.02847 1.58148 D95 -1.60995 0.00177 0.01006 0.01962 0.02846 -1.58148 D96 -0.53412 0.00109 0.00375 0.00752 0.01083 -0.52328 D97 2.60368 0.00034 0.00315 0.00605 0.00881 2.61249 D98 -2.60368 -0.00034 -0.00315 -0.00605 -0.00882 -2.61249 Item Value Threshold Converged? Maximum Force 0.016132 0.000450 NO RMS Force 0.002517 0.000300 NO Maximum Displacement 0.111904 0.001800 NO RMS Displacement 0.027958 0.001200 NO Predicted change in Energy=-5.376373D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.812755 0.937497 -0.015424 2 6 0 -2.013417 1.557703 0.661920 3 6 0 -2.013414 -1.013575 0.661908 4 6 0 -0.812753 -0.393358 -0.015431 5 1 0 -0.055109 1.541135 -0.507593 6 1 0 -0.055105 -0.996990 -0.507604 7 6 0 -3.223441 1.065951 -0.092397 8 1 0 -3.226824 1.449046 -1.114412 9 6 0 -3.223438 -0.521823 -0.092403 10 1 0 -3.226818 -0.904909 -1.114421 11 1 0 -1.969200 -2.106613 0.665417 12 1 0 -1.969208 2.650742 0.665438 13 6 0 -2.107930 -0.499754 2.122711 14 1 0 -3.032569 -0.908203 2.541552 15 1 0 -1.272130 -0.898973 2.704329 16 6 0 -2.107932 1.043868 2.122719 17 1 0 -3.032571 1.452312 2.541564 18 1 0 -1.272132 1.443084 2.704338 19 8 0 -4.469723 -0.879321 0.501086 20 8 0 -4.469728 1.423440 0.501095 21 6 0 -5.108032 0.272056 1.019837 22 1 0 -6.154942 0.272055 0.700013 23 1 0 -5.067691 0.272052 2.124417 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511635 0.000000 3 C 2.388942 2.571278 0.000000 4 C 1.330855 2.388941 1.511636 0.000000 5 H 1.086572 2.281010 3.424797 2.135068 0.000000 6 H 2.135068 3.424797 2.281011 1.086572 2.538125 7 C 2.415333 1.508301 2.521423 2.819029 3.230560 8 H 2.701330 2.153954 3.269890 3.229543 3.230555 9 C 2.819030 2.521424 1.508298 2.415331 3.803484 10 H 3.229544 3.269891 2.153951 2.701328 4.051064 11 H 3.326787 3.664585 1.093938 2.176273 4.283196 12 H 2.176273 1.093938 3.664585 3.326787 2.504197 13 C 2.883538 2.525069 1.551416 2.502090 3.911241 14 H 3.856463 3.263799 2.140757 3.425026 4.915467 15 H 3.313715 3.279664 2.175802 2.804240 4.213278 16 C 2.502089 1.551416 2.525069 2.883538 3.373410 17 H 3.425026 2.140757 3.263799 3.856463 4.262690 18 H 2.804239 2.175802 3.279663 3.313713 3.436170 19 O 4.115948 3.463870 2.465227 3.725101 5.134673 20 O 3.725102 2.465229 3.463868 4.115947 4.529920 21 C 4.468107 3.370109 3.370107 4.468106 5.429148 22 H 5.430803 4.336654 4.336652 5.430802 6.346404 23 H 4.808972 3.622207 3.622206 4.808972 5.802071 6 7 8 9 10 6 H 0.000000 7 C 3.803483 0.000000 8 H 4.051062 1.091461 0.000000 9 C 3.230558 1.587774 2.220098 0.000000 10 H 3.230553 2.220098 2.353955 1.091461 0.000000 11 H 2.504197 3.494649 4.170386 2.158463 2.488678 12 H 4.283196 2.158466 2.488682 3.494651 4.170388 13 C 3.373410 2.933003 3.940649 2.480238 3.448926 14 H 4.262690 3.297182 4.354358 2.668978 3.661132 15 H 3.436171 3.935762 4.890481 3.430970 4.289952 16 C 3.911240 2.480240 3.448928 2.933003 3.940649 17 H 4.915466 2.668980 3.661134 3.297184 4.354360 18 H 4.213276 3.430972 4.289955 3.935761 4.890480 19 O 4.529918 2.385273 3.094500 1.425925 2.038463 20 O 5.134672 1.425925 2.038463 2.385273 3.094500 21 C 5.429146 2.327879 3.078843 2.327879 3.078843 22 H 6.346403 3.138771 3.640237 3.138771 3.640237 23 H 5.802071 2.990953 3.906932 2.990953 3.906933 11 12 13 14 15 11 H 0.000000 12 H 4.757355 0.000000 13 C 2.173695 3.473976 0.000000 14 H 2.467149 4.161325 1.094173 0.000000 15 H 2.470114 4.152525 1.093717 1.767972 0.000000 16 C 3.473976 2.173695 1.543622 2.200218 2.193506 17 H 4.161326 2.467148 2.200218 2.360515 2.941799 18 H 4.152524 2.470114 2.193506 2.941800 2.342057 19 O 2.790317 4.329080 2.889949 2.495947 3.883203 20 O 4.329078 2.790319 3.450565 3.415472 4.524651 21 C 3.954232 3.954234 3.288257 2.831285 4.350053 22 H 4.814530 4.814532 4.358677 3.812282 5.406518 23 H 4.169818 4.169818 3.058737 2.389295 4.014210 16 17 18 19 20 16 C 0.000000 17 H 1.094173 0.000000 18 H 1.093717 1.767972 0.000000 19 O 3.450566 3.415474 4.524652 0.000000 20 O 2.889951 2.495950 3.883206 2.302761 0.000000 21 C 3.288259 2.831288 4.350055 1.414995 1.414995 22 H 4.358679 3.812285 5.406521 2.050659 2.050659 23 H 3.058738 2.389297 4.014212 2.078083 2.078082 21 22 23 21 C 0.000000 22 H 1.094673 0.000000 23 H 1.105316 1.791938 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.020068 0.665427 -0.650531 2 6 0 0.797144 1.285639 -0.014266 3 6 0 0.797141 -1.285639 -0.014266 4 6 0 2.020067 -0.665429 -0.650532 5 1 0 2.793959 1.269061 -1.116746 6 1 0 2.793957 -1.269064 -1.116746 7 6 0 -0.386625 0.793887 -0.809152 8 1 0 -0.355371 1.176976 -1.830696 9 6 0 -0.386625 -0.793888 -0.809151 10 1 0 -0.355371 -1.176979 -1.830694 11 1 0 0.841208 -2.378677 -0.009256 12 1 0 0.841212 2.378677 -0.009256 13 6 0 0.653178 -0.771811 1.442493 14 1 0 -0.285123 -1.180256 1.829762 15 1 0 1.468788 -1.171029 2.052101 16 6 0 0.653180 0.771811 1.442493 17 1 0 -0.285120 1.180259 1.829763 18 1 0 1.468792 1.171028 2.052100 19 8 0 -1.652308 -1.151380 -0.258233 20 8 0 -1.652307 1.151381 -0.258235 21 6 0 -2.307826 0.000001 0.238585 22 1 0 -3.343296 0.000001 -0.116533 23 1 0 -2.304939 0.000002 1.343896 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0213626 1.1985769 1.0940972 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 679.9688874460 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= 6.93D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_2\IRC calcs\exo\E2_exo_IRCTSE_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000001 -0.002033 0.000000 Ang= 0.23 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) = -500.581715949 A.U. after 11 cycles NFock= 11 Conv=0.55D-08 -V/T= 2.0089 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 0.001213338 0.007160572 -0.002284188 2 6 0.013773559 0.010745851 0.009772016 3 6 0.013775020 -0.010746248 0.009772399 4 6 0.001213274 -0.007160686 -0.002284077 5 1 0.000963063 0.000739036 0.001804622 6 1 0.000963082 -0.000739080 0.001804583 7 6 -0.015226858 -0.019327052 -0.009049808 8 1 0.000224367 0.001710271 -0.001854367 9 6 -0.015228035 0.019327628 -0.009050393 10 1 0.000224268 -0.001710206 -0.001854484 11 1 -0.000566409 -0.000903046 -0.001596845 12 1 -0.000566444 0.000903031 -0.001596941 13 6 -0.000233977 -0.002795223 -0.000201259 14 1 0.001084939 0.000633143 0.003133460 15 1 -0.000086698 -0.000284613 0.000322428 16 6 -0.000234002 0.002795145 -0.000201535 17 1 0.001084928 -0.000633090 0.003133482 18 1 -0.000086750 0.000284622 0.000322514 19 8 -0.001527609 0.000730604 0.000998491 20 8 -0.001527555 -0.000730679 0.000998442 21 6 0.001573799 0.000000075 0.000147664 22 1 -0.001961235 -0.000000008 -0.000427563 23 1 0.001151932 -0.000000046 -0.001808642 ------------------------------------------------------------------- Cartesian Forces: Max 0.019327628 RMS 0.005872436 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019639479 RMS 0.002457852 Search for a local minimum. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -3.00D-03 DEPred=-5.38D-03 R= 5.58D-01 TightC=F SS= 1.41D+00 RLast= 4.59D-01 DXNew= 2.4823D+00 1.3777D+00 Trust test= 5.58D-01 RLast= 4.59D-01 DXMaxT set to 1.48D+00 ITU= 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01052 0.01451 0.01775 0.01895 0.02070 Eigenvalues --- 0.02108 0.02240 0.02591 0.02638 0.03174 Eigenvalues --- 0.03551 0.03770 0.03947 0.04341 0.04383 Eigenvalues --- 0.05090 0.05163 0.05302 0.05333 0.05519 Eigenvalues --- 0.05715 0.06246 0.06424 0.06507 0.06909 Eigenvalues --- 0.07100 0.07310 0.07409 0.07561 0.07895 Eigenvalues --- 0.08509 0.09082 0.10268 0.11724 0.12892 Eigenvalues --- 0.14265 0.15413 0.15949 0.18571 0.19065 Eigenvalues --- 0.21375 0.24510 0.25080 0.26699 0.29954 Eigenvalues --- 0.31124 0.32259 0.32586 0.32973 0.33364 Eigenvalues --- 0.34035 0.34861 0.34907 0.35356 0.35386 Eigenvalues --- 0.36650 0.36801 0.36817 0.38228 0.38845 Eigenvalues --- 0.40099 0.43623 0.45712 RFO step: Lambda=-4.61708744D-03 EMin= 1.05192740D-02 Quartic linear search produced a step of -0.27968. Iteration 1 RMS(Cart)= 0.01684268 RMS(Int)= 0.00026030 Iteration 2 RMS(Cart)= 0.00021635 RMS(Int)= 0.00012600 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00012600 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85658 0.00255 -0.00060 -0.00798 -0.00856 2.84802 R2 2.51495 0.00937 0.01011 0.00738 0.01755 2.53250 R3 2.05332 0.00026 -0.00016 0.00092 0.00076 2.05408 R4 2.85028 0.01964 0.03588 0.06443 0.10032 2.95060 R5 2.06724 0.00087 0.00076 -0.00015 0.00060 2.06785 R6 2.93175 0.00244 0.00633 -0.01372 -0.00741 2.92434 R7 2.85658 0.00255 -0.00060 -0.00799 -0.00856 2.84802 R8 2.85027 0.01964 0.03589 0.06444 0.10033 2.95060 R9 2.06724 0.00087 0.00076 -0.00015 0.00060 2.06785 R10 2.93175 0.00244 0.00633 -0.01372 -0.00741 2.92434 R11 2.05332 0.00026 -0.00016 0.00092 0.00076 2.05408 R12 2.06256 0.00234 0.00316 -0.00295 0.00021 2.06277 R13 3.00046 -0.00809 0.01325 -0.06947 -0.05636 2.94409 R14 2.69461 0.00075 -0.00635 0.01408 0.00785 2.70246 R15 2.06256 0.00234 0.00316 -0.00295 0.00021 2.06277 R16 2.69461 0.00075 -0.00635 0.01408 0.00785 2.70246 R17 2.06769 0.00041 0.00161 0.00052 0.00203 2.06972 R18 2.06682 0.00021 0.00136 0.00088 0.00224 2.06906 R19 2.91702 0.00377 0.00782 -0.00365 0.00429 2.92131 R20 4.51511 0.00138 -0.00226 0.00974 0.00739 4.52251 R21 2.06769 0.00041 0.00161 0.00052 0.00203 2.06972 R22 2.06682 0.00021 0.00136 0.00088 0.00224 2.06906 R23 4.51512 0.00138 -0.00226 0.00974 0.00739 4.52251 R24 2.67395 -0.00203 0.00123 0.00258 0.00388 2.67783 R25 2.67395 -0.00203 0.00123 0.00258 0.00388 2.67783 R26 2.06863 0.00200 0.00569 -0.00621 -0.00052 2.06811 R27 2.08874 0.00087 0.01159 -0.02410 -0.01241 2.07633 A1 1.99357 -0.00047 0.00327 0.00057 0.00395 1.99752 A2 2.12806 -0.00036 -0.00938 0.01506 0.00554 2.13360 A3 2.15981 0.00085 0.00445 -0.01228 -0.00796 2.15185 A4 1.85391 0.00119 0.00171 -0.01204 -0.01030 1.84361 A5 1.95983 -0.00022 -0.00167 0.01847 0.01669 1.97652 A6 1.91178 -0.00073 0.00262 -0.00581 -0.00324 1.90854 A7 1.93884 0.00010 0.00119 -0.01786 -0.01663 1.92221 A8 1.89024 -0.00149 -0.00948 0.00881 -0.00076 1.88949 A9 1.90749 0.00107 0.00516 0.00774 0.01286 1.92035 A10 1.85391 0.00119 0.00171 -0.01204 -0.01030 1.84361 A11 1.95983 -0.00022 -0.00167 0.01847 0.01669 1.97652 A12 1.91178 -0.00073 0.00262 -0.00581 -0.00324 1.90854 A13 1.93884 0.00010 0.00119 -0.01786 -0.01663 1.92221 A14 1.89025 -0.00149 -0.00948 0.00881 -0.00076 1.88949 A15 1.90749 0.00107 0.00516 0.00774 0.01286 1.92035 A16 1.99357 -0.00047 0.00327 0.00057 0.00395 1.99752 A17 2.15981 0.00085 0.00445 -0.01228 -0.00796 2.15185 A18 2.12806 -0.00036 -0.00938 0.01506 0.00554 2.13360 A19 1.93515 0.00015 -0.00683 -0.00998 -0.01702 1.91812 A20 1.90290 0.00079 -0.00178 0.00579 0.00394 1.90684 A21 1.99466 -0.00221 -0.00096 -0.01594 -0.01686 1.97780 A22 1.92942 -0.00014 -0.00181 0.03240 0.03079 1.96021 A23 1.87447 0.00066 0.01324 -0.02025 -0.00763 1.86684 A24 1.82421 0.00077 -0.00166 0.01092 0.00929 1.83350 A25 1.90290 0.00079 -0.00179 0.00579 0.00394 1.90684 A26 1.93515 0.00015 -0.00683 -0.00998 -0.01702 1.91812 A27 1.99466 -0.00221 -0.00096 -0.01594 -0.01686 1.97780 A28 1.92942 -0.00014 -0.00181 0.03240 0.03079 1.96022 A29 1.82421 0.00077 -0.00166 0.01092 0.00929 1.83350 A30 1.87447 0.00066 0.01324 -0.02025 -0.00763 1.86684 A31 1.86323 0.00069 -0.00659 0.02958 0.02284 1.88607 A32 1.91057 -0.00030 0.00343 -0.00954 -0.00606 1.90452 A33 1.90837 0.00065 0.00262 0.00298 0.00574 1.91411 A34 1.88174 -0.00017 0.00226 -0.01224 -0.01002 1.87172 A35 1.95335 -0.00106 0.00519 -0.02077 -0.01559 1.93776 A36 1.94444 0.00021 -0.00679 0.01056 0.00362 1.94806 A37 2.05846 0.00074 0.00366 -0.00658 -0.00283 2.05563 A38 1.90837 0.00065 0.00262 0.00299 0.00574 1.91411 A39 1.86323 0.00069 -0.00659 0.02958 0.02284 1.88607 A40 1.91057 -0.00030 0.00343 -0.00954 -0.00606 1.90452 A41 1.95335 -0.00106 0.00519 -0.02076 -0.01559 1.93776 A42 1.94444 0.00021 -0.00679 0.01056 0.00362 1.94806 A43 1.88174 -0.00017 0.00226 -0.01224 -0.01002 1.87172 A44 2.05846 0.00074 0.00366 -0.00658 -0.00283 2.05563 A45 1.92075 -0.00074 0.00112 -0.00769 -0.00659 1.91416 A46 1.92075 -0.00074 0.00112 -0.00769 -0.00659 1.91416 A47 1.90098 -0.00026 -0.00035 -0.00621 -0.00653 1.89444 A48 1.90108 -0.00007 0.00095 -0.00484 -0.00396 1.89712 A49 1.92826 0.00007 0.00817 -0.01409 -0.00577 1.92249 A50 1.90108 -0.00007 0.00095 -0.00484 -0.00396 1.89712 A51 1.92826 0.00007 0.00817 -0.01409 -0.00577 1.92249 A52 1.90379 0.00026 -0.01827 0.04414 0.02569 1.92948 A53 1.03332 -0.00034 0.00798 -0.02358 -0.01562 1.01770 A54 1.77783 0.00288 -0.01502 0.05328 0.03822 1.81605 A55 1.77783 0.00288 -0.01502 0.05327 0.03822 1.81605 D1 -1.04347 0.00153 0.00094 -0.00073 0.00016 -1.04332 D2 3.11711 0.00075 -0.00066 0.01827 0.01770 3.13481 D3 0.99440 0.00005 -0.00796 0.00014 -0.00787 0.98653 D4 2.03692 0.00185 -0.01743 0.05746 0.03993 2.07685 D5 -0.08568 0.00107 -0.01903 0.07647 0.05747 -0.02821 D6 -2.20839 0.00037 -0.02633 0.05834 0.03190 -2.17648 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.07913 0.00028 -0.01990 0.06050 0.04079 3.11992 D9 -3.07913 -0.00028 0.01990 -0.06050 -0.04079 -3.11992 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -1.14245 -0.00106 0.00367 -0.03462 -0.03079 -1.17324 D12 0.98564 -0.00061 -0.00394 0.00327 -0.00077 0.98486 D13 3.01935 -0.00045 -0.00779 0.01116 0.00321 3.02256 D14 0.99351 -0.00051 0.00343 -0.03027 -0.02660 0.96691 D15 3.12160 -0.00005 -0.00418 0.00763 0.00342 3.12502 D16 -1.12787 0.00010 -0.00803 0.01552 0.00740 -1.12047 D17 3.08848 -0.00009 0.00446 -0.02594 -0.02131 3.06717 D18 -1.06662 0.00037 -0.00315 0.01195 0.00872 -1.05790 D19 0.96709 0.00053 -0.00700 0.01985 0.01269 0.97979 D20 -0.94474 -0.00066 0.00792 -0.00123 0.00674 -0.93800 D21 -3.06103 -0.00016 0.00415 0.00447 0.00847 -3.05256 D22 1.18982 -0.00017 0.00337 0.00766 0.01101 1.20083 D23 1.07008 -0.00046 0.00611 -0.01379 -0.00759 1.06249 D24 -1.04621 0.00004 0.00235 -0.00809 -0.00587 -1.05207 D25 -3.07854 0.00002 0.00157 -0.00490 -0.00333 -3.08187 D26 -3.09863 -0.00061 0.00478 -0.02552 -0.02064 -3.11927 D27 1.06827 -0.00011 0.00102 -0.01982 -0.01892 1.04935 D28 -0.96406 -0.00012 0.00024 -0.01663 -0.01638 -0.98044 D29 1.04348 -0.00153 -0.00094 0.00073 -0.00016 1.04332 D30 -2.03692 -0.00185 0.01743 -0.05747 -0.03993 -2.07685 D31 -3.11710 -0.00075 0.00066 -0.01827 -0.01770 -3.13481 D32 0.08568 -0.00107 0.01903 -0.07647 -0.05747 0.02821 D33 -0.99440 -0.00005 0.00796 -0.00015 0.00787 -0.98653 D34 2.20839 -0.00037 0.02633 -0.05834 -0.03190 2.17648 D35 -0.98563 0.00061 0.00394 -0.00327 0.00077 -0.98486 D36 1.14245 0.00106 -0.00367 0.03462 0.03079 1.17324 D37 -3.01935 0.00045 0.00779 -0.01116 -0.00321 -3.02256 D38 -3.12160 0.00005 0.00418 -0.00763 -0.00342 -3.12502 D39 -0.99351 0.00051 -0.00343 0.03026 0.02660 -0.96691 D40 1.12788 -0.00010 0.00803 -0.01552 -0.00740 1.12047 D41 1.06662 -0.00037 0.00315 -0.01196 -0.00872 1.05790 D42 -3.08848 0.00009 -0.00446 0.02594 0.02131 -3.06717 D43 -0.96709 -0.00053 0.00700 -0.01985 -0.01270 -0.97979 D44 3.06103 0.00016 -0.00415 -0.00447 -0.00847 3.05256 D45 -1.18982 0.00017 -0.00337 -0.00766 -0.01101 -1.20083 D46 0.94474 0.00066 -0.00792 0.00123 -0.00674 0.93800 D47 1.04620 -0.00004 -0.00235 0.00809 0.00587 1.05207 D48 3.07853 -0.00002 -0.00157 0.00490 0.00333 3.08187 D49 -1.07008 0.00046 -0.00611 0.01379 0.00759 -1.06249 D50 -1.06827 0.00011 -0.00102 0.01982 0.01892 -1.04935 D51 0.96406 0.00012 -0.00024 0.01664 0.01638 0.98044 D52 3.09863 0.00061 -0.00478 0.02553 0.02064 3.11927 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -2.13154 -0.00063 0.01070 -0.01221 -0.00148 -2.13302 D55 2.13972 -0.00175 -0.00299 -0.00951 -0.01252 2.12720 D56 2.13154 0.00063 -0.01070 0.01220 0.00148 2.13302 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 -2.01192 -0.00112 -0.01369 0.00270 -0.01104 -2.02296 D59 -2.13972 0.00175 0.00299 0.00951 0.01252 -2.12720 D60 2.01192 0.00112 0.01369 -0.00270 0.01104 2.02296 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 -1.93228 0.00016 0.00676 -0.00579 0.00113 -1.93116 D63 2.19645 0.00095 0.00623 0.03293 0.03910 2.23555 D64 0.14641 0.00043 0.00298 -0.00020 0.00276 0.14917 D65 1.93228 -0.00016 -0.00676 0.00579 -0.00113 1.93115 D66 -0.14641 -0.00043 -0.00298 0.00020 -0.00276 -0.14917 D67 -2.19645 -0.00095 -0.00623 -0.03293 -0.03910 -2.23555 D68 -1.47136 0.00020 -0.02396 0.05155 0.02765 -1.44372 D69 2.76039 0.00029 -0.02565 0.05352 0.02806 2.78845 D70 0.61609 0.00083 -0.02203 0.06201 0.04000 0.65609 D71 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D72 2.06074 0.00062 -0.00328 0.02588 0.02236 2.08310 D73 -2.11414 -0.00019 -0.00162 0.00313 0.00139 -2.11275 D74 -2.06074 -0.00062 0.00328 -0.02588 -0.02236 -2.08310 D75 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D76 2.10831 -0.00082 0.00166 -0.02274 -0.02097 2.08733 D77 2.11414 0.00019 0.00162 -0.00313 -0.00139 2.11276 D78 -2.10831 0.00082 -0.00166 0.02274 0.02097 -2.08733 D79 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D80 -0.66436 -0.00117 0.02413 -0.06989 -0.04588 -0.71024 D81 1.02606 0.00050 0.01609 -0.04136 -0.02542 1.00064 D82 1.47136 -0.00020 0.02396 -0.05156 -0.02765 1.44372 D83 -0.61609 -0.00083 0.02203 -0.06202 -0.04000 -0.65609 D84 -2.76040 -0.00029 0.02565 -0.05352 -0.02806 -2.78845 D85 0.66436 0.00117 -0.02413 0.06989 0.04588 0.71024 D86 -1.02606 -0.00050 -0.01609 0.04136 0.02541 -1.00064 D87 0.24541 0.00064 0.00513 -0.00214 0.00291 0.24832 D88 2.31677 0.00036 0.00661 -0.01436 -0.00781 2.30895 D89 -1.87557 0.00068 -0.01036 0.02826 0.01776 -1.85782 D90 -0.24541 -0.00064 -0.00513 0.00214 -0.00291 -0.24832 D91 -2.31677 -0.00036 -0.00661 0.01436 0.00781 -2.30895 D92 1.87557 -0.00068 0.01036 -0.02826 -0.01776 1.85782 D93 0.52328 -0.00029 0.00303 -0.00753 -0.00482 0.51846 D94 1.58148 0.00006 0.00796 -0.01870 -0.01074 1.57074 D95 -1.58148 -0.00006 -0.00796 0.01870 0.01074 -1.57074 D96 -0.52328 0.00029 -0.00303 0.00753 0.00482 -0.51846 D97 2.61249 -0.00018 -0.00247 0.00559 0.00296 2.61545 D98 -2.61249 0.00018 0.00247 -0.00559 -0.00296 -2.61545 Item Value Threshold Converged? Maximum Force 0.019639 0.000450 NO RMS Force 0.002458 0.000300 NO Maximum Displacement 0.054996 0.001800 NO RMS Displacement 0.016787 0.001200 NO Predicted change in Energy=-3.050197D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.808961 0.942139 -0.011701 2 6 0 -2.001013 1.565910 0.667482 3 6 0 -2.001007 -1.021784 0.667471 4 6 0 -0.808958 -0.398002 -0.011706 5 1 0 -0.029458 1.538788 -0.478491 6 1 0 -0.029452 -0.994643 -0.478502 7 6 0 -3.249146 1.051039 -0.116745 8 1 0 -3.250404 1.465459 -1.126588 9 6 0 -3.249143 -0.506909 -0.116752 10 1 0 -3.250400 -0.921320 -1.126599 11 1 0 -1.977668 -2.115778 0.662024 12 1 0 -1.977678 2.659905 0.662044 13 6 0 -2.093312 -0.500888 2.121736 14 1 0 -3.014344 -0.893849 2.565411 15 1 0 -1.256283 -0.904222 2.700969 16 6 0 -2.093315 1.045002 2.121742 17 1 0 -3.014347 1.437957 2.565422 18 1 0 -1.256287 1.448334 2.700977 19 8 0 -4.490620 -0.878293 0.488175 20 8 0 -4.490624 1.422413 0.488186 21 6 0 -5.125944 0.272056 1.018344 22 1 0 -6.173302 0.272056 0.700946 23 1 0 -5.055195 0.272052 2.114812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507106 0.000000 3 C 2.395672 2.587694 0.000000 4 C 1.340141 2.395672 1.507105 0.000000 5 H 1.086972 2.280575 3.428814 2.139314 0.000000 6 H 2.139314 3.428814 2.280575 1.086972 2.533431 7 C 2.444871 1.561390 2.543509 2.839942 3.276454 8 H 2.734499 2.188551 3.311498 3.267432 3.286321 9 C 2.839941 2.543508 1.561392 2.444872 3.831724 10 H 3.267431 3.311497 2.188553 2.734500 4.104467 11 H 3.342251 3.681767 1.094257 2.184159 4.295597 12 H 2.184159 1.094257 3.681767 3.342251 2.520573 13 C 2.878096 2.528840 1.547494 2.492333 3.896275 14 H 3.856951 3.267934 2.155318 3.427991 4.908423 15 H 3.311755 3.285003 2.168766 2.795525 4.193133 16 C 2.492333 1.547494 2.528840 2.878096 3.356270 17 H 3.427991 2.155318 3.267935 3.856952 4.264404 18 H 2.795524 2.168766 3.285002 3.311753 3.409151 19 O 4.137446 3.493483 2.500181 3.746358 5.165142 20 O 3.746357 2.500180 3.493484 4.137447 4.566181 21 C 4.488468 3.400346 3.400347 4.488468 5.460705 22 H 5.452800 4.368429 4.368430 5.452801 6.382985 23 H 4.795996 3.618959 3.618960 4.795996 5.795505 6 7 8 9 10 6 H 0.000000 7 C 3.831724 0.000000 8 H 4.104467 1.091572 0.000000 9 C 3.276455 1.557948 2.215853 0.000000 10 H 3.286322 2.215853 2.386779 1.091572 0.000000 11 H 2.520573 3.500266 4.200506 2.193536 2.499149 12 H 4.295597 2.193534 2.499147 3.500265 4.200505 13 C 3.356270 2.958923 3.969508 2.519287 3.473801 14 H 4.264404 3.321397 4.387815 2.720083 3.699650 15 H 3.409153 3.966617 4.923626 3.474032 4.315908 16 C 3.896274 2.519287 3.473800 2.958923 3.969507 17 H 4.908423 2.720084 3.699651 3.321398 4.387816 18 H 4.193131 3.474031 4.315907 3.966617 4.923625 19 O 4.566182 2.372658 3.104636 1.430079 2.036539 20 O 5.165143 1.430079 2.036539 2.372658 3.104637 21 C 5.460705 2.327576 3.089109 2.327576 3.089108 22 H 6.382986 3.134664 3.647934 3.134664 3.647933 23 H 5.795506 2.974639 3.897199 2.974639 3.897199 11 12 13 14 15 11 H 0.000000 12 H 4.775683 0.000000 13 C 2.179909 3.483488 0.000000 14 H 2.488110 4.162530 1.095247 0.000000 15 H 2.479025 4.169008 1.094900 1.763309 0.000000 16 C 3.483488 2.179909 1.545890 2.191867 2.199000 17 H 4.162531 2.488110 2.191867 2.331806 2.931716 18 H 4.169007 2.479024 2.198999 2.931717 2.352556 19 O 2.806514 4.343265 2.925413 2.548439 3.918936 20 O 4.343266 2.806512 3.480614 3.443739 4.557477 21 C 3.967412 3.967411 3.318399 2.865590 4.380539 22 H 4.827692 4.827691 4.388896 3.848972 5.436984 23 H 4.157343 4.157342 3.061084 2.393207 4.019817 16 17 18 19 20 16 C 0.000000 17 H 1.095247 0.000000 18 H 1.094900 1.763309 0.000000 19 O 3.480614 3.443741 4.557477 0.000000 20 O 2.925412 2.548440 3.918935 2.300706 0.000000 21 C 3.318399 2.865591 4.380539 1.417046 1.417046 22 H 4.388895 3.848973 5.436984 2.049389 2.049389 23 H 3.061084 2.393208 4.019817 2.070745 2.070745 21 22 23 21 C 0.000000 22 H 1.094395 0.000000 23 H 1.098748 1.802549 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.018798 0.670071 -0.669517 2 6 0 0.813115 1.293847 -0.014841 3 6 0 0.813117 -1.293847 -0.014842 4 6 0 2.018799 -0.670070 -0.669517 5 1 0 2.807680 1.266717 -1.120281 6 1 0 2.807682 -1.266715 -1.120281 7 6 0 -0.418730 0.778974 -0.824411 8 1 0 -0.399348 1.193390 -1.834071 9 6 0 -0.418729 -0.778974 -0.824412 10 1 0 -0.399348 -1.193389 -1.834072 11 1 0 0.836561 -2.387842 -0.019807 12 1 0 0.836559 2.387842 -0.019806 13 6 0 0.691110 -0.772945 1.437231 14 1 0 -0.238797 -1.165903 1.861991 15 1 0 1.516125 -1.176278 2.033451 16 6 0 0.691110 0.772945 1.437231 17 1 0 -0.238797 1.165903 1.861992 18 1 0 1.516126 1.176277 2.033450 19 8 0 -1.672311 -1.150353 -0.244983 20 8 0 -1.672311 1.150353 -0.244982 21 6 0 -2.318336 0.000000 0.272086 22 1 0 -3.358988 0.000000 -0.066652 23 1 0 -2.270011 -0.000001 1.369770 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0117684 1.1805304 1.0809989 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 676.7737066479 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= 7.20D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_2\IRC calcs\exo\E2_exo_IRCTSE_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 0.000000 -0.006483 0.000000 Ang= -0.74 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) = -500.584186391 A.U. after 10 cycles NFock= 10 Conv=0.50D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003047234 -0.001603889 -0.001138284 2 6 -0.005223055 0.001558168 -0.003386120 3 6 -0.005223597 -0.001557934 -0.003386214 4 6 0.003047271 0.001604005 -0.001138385 5 1 -0.000013220 0.000718940 0.000907804 6 1 -0.000013224 -0.000718972 0.000907815 7 6 -0.000350901 -0.000422348 0.004943705 8 1 0.001035660 0.000206137 -0.001690721 9 6 -0.000350592 0.000422040 0.004944071 10 1 0.001035714 -0.000206124 -0.001690745 11 1 -0.000042500 0.000099252 -0.001524377 12 1 -0.000042452 -0.000099236 -0.001524350 13 6 -0.000537427 -0.002315514 0.001690160 14 1 0.001040015 -0.000447528 0.001018380 15 1 -0.000086629 0.000546276 0.000117304 16 6 -0.000537388 0.002315490 0.001690404 17 1 0.001039992 0.000447493 0.001018349 18 1 -0.000086618 -0.000546277 0.000117289 19 8 0.000252597 0.002401730 -0.000002221 20 8 0.000252464 -0.002401790 -0.000002210 21 6 0.005026723 0.000000109 -0.005085894 22 1 -0.002289233 -0.000000007 0.001513185 23 1 -0.000980833 -0.000000021 0.001701054 ------------------------------------------------------------------- Cartesian Forces: Max 0.005223597 RMS 0.001977869 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002818175 RMS 0.000772389 Search for a local minimum. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 9 10 DE= -2.47D-03 DEPred=-3.05D-03 R= 8.10D-01 TightC=F SS= 1.41D+00 RLast= 2.78D-01 DXNew= 2.4823D+00 8.3509D-01 Trust test= 8.10D-01 RLast= 2.78D-01 DXMaxT set to 1.48D+00 ITU= 1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01052 0.01443 0.01768 0.01890 0.02078 Eigenvalues --- 0.02107 0.02235 0.02637 0.02723 0.03130 Eigenvalues --- 0.03529 0.03846 0.03942 0.04389 0.04516 Eigenvalues --- 0.05070 0.05088 0.05284 0.05436 0.05535 Eigenvalues --- 0.05621 0.06343 0.06403 0.06431 0.06920 Eigenvalues --- 0.07089 0.07265 0.07350 0.07480 0.08025 Eigenvalues --- 0.08622 0.09094 0.10206 0.11790 0.12923 Eigenvalues --- 0.14357 0.15788 0.15994 0.18510 0.20837 Eigenvalues --- 0.21906 0.24922 0.25071 0.26781 0.29959 Eigenvalues --- 0.31082 0.31531 0.32586 0.32907 0.33108 Eigenvalues --- 0.33798 0.34861 0.34903 0.35356 0.35376 Eigenvalues --- 0.36109 0.36707 0.36801 0.38237 0.38879 Eigenvalues --- 0.40168 0.42409 0.45955 RFO step: Lambda=-7.20846762D-04 EMin= 1.05158971D-02 Quartic linear search produced a step of -0.10453. Iteration 1 RMS(Cart)= 0.00940204 RMS(Int)= 0.00008740 Iteration 2 RMS(Cart)= 0.00010117 RMS(Int)= 0.00003360 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003360 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84802 0.00282 0.00089 0.00724 0.00816 2.85618 R2 2.53250 -0.00012 -0.00183 0.00344 0.00166 2.53417 R3 2.05408 0.00000 -0.00008 0.00009 0.00001 2.05409 R4 2.95060 -0.00233 -0.01049 -0.00145 -0.01197 2.93863 R5 2.06785 -0.00009 -0.00006 0.00008 0.00001 2.06786 R6 2.92434 0.00252 0.00077 0.00993 0.01070 2.93504 R7 2.84802 0.00282 0.00089 0.00724 0.00816 2.85618 R8 2.95060 -0.00233 -0.01049 -0.00145 -0.01197 2.93863 R9 2.06785 -0.00009 -0.00006 0.00008 0.00001 2.06786 R10 2.92434 0.00252 0.00077 0.00993 0.01070 2.93504 R11 2.05408 0.00000 -0.00008 0.00009 0.00001 2.05409 R12 2.06277 0.00164 -0.00002 0.00500 0.00497 2.06775 R13 2.94409 -0.00069 0.00589 -0.00712 -0.00126 2.94283 R14 2.70246 -0.00134 -0.00082 -0.00339 -0.00424 2.69822 R15 2.06277 0.00164 -0.00002 0.00500 0.00497 2.06775 R16 2.70246 -0.00134 -0.00082 -0.00339 -0.00424 2.69822 R17 2.06972 -0.00063 -0.00021 -0.00140 -0.00159 2.06813 R18 2.06906 -0.00021 -0.00023 -0.00045 -0.00068 2.06838 R19 2.92131 0.00226 -0.00045 0.01367 0.01318 2.93449 R20 4.52251 -0.00012 -0.00077 0.01690 0.01616 4.53866 R21 2.06972 -0.00063 -0.00021 -0.00140 -0.00159 2.06813 R22 2.06906 -0.00021 -0.00023 -0.00045 -0.00068 2.06838 R23 4.52251 -0.00012 -0.00077 0.01690 0.01616 4.53867 R24 2.67783 -0.00171 -0.00041 -0.00617 -0.00658 2.67125 R25 2.67783 -0.00171 -0.00041 -0.00617 -0.00658 2.67125 R26 2.06811 0.00175 0.00005 0.00572 0.00577 2.07388 R27 2.07633 0.00194 0.00130 0.00705 0.00834 2.08468 A1 1.99752 -0.00014 -0.00041 -0.00004 -0.00054 1.99698 A2 2.13360 -0.00079 -0.00058 -0.00570 -0.00622 2.12738 A3 2.15185 0.00093 0.00083 0.00599 0.00689 2.15874 A4 1.84361 0.00064 0.00108 0.01151 0.01260 1.85621 A5 1.97652 -0.00047 -0.00174 -0.00669 -0.00839 1.96813 A6 1.90854 -0.00050 0.00034 -0.01418 -0.01390 1.89464 A7 1.92221 0.00008 0.00174 -0.00117 0.00054 1.92275 A8 1.88949 -0.00016 0.00008 0.00234 0.00249 1.89198 A9 1.92035 0.00043 -0.00134 0.00844 0.00703 1.92737 A10 1.84361 0.00064 0.00108 0.01151 0.01260 1.85621 A11 1.97652 -0.00047 -0.00174 -0.00669 -0.00839 1.96813 A12 1.90854 -0.00050 0.00034 -0.01418 -0.01390 1.89464 A13 1.92221 0.00008 0.00174 -0.00117 0.00054 1.92275 A14 1.88949 -0.00016 0.00008 0.00234 0.00249 1.89198 A15 1.92035 0.00043 -0.00134 0.00844 0.00703 1.92737 A16 1.99752 -0.00014 -0.00041 -0.00004 -0.00054 1.99698 A17 2.15185 0.00093 0.00083 0.00599 0.00689 2.15874 A18 2.13360 -0.00079 -0.00058 -0.00570 -0.00622 2.12738 A19 1.91812 -0.00070 0.00178 -0.00202 -0.00023 1.91790 A20 1.90684 0.00066 -0.00041 0.00310 0.00266 1.90950 A21 1.97780 0.00030 0.00176 0.00304 0.00479 1.98259 A22 1.96021 -0.00049 -0.00322 -0.00949 -0.01272 1.94750 A23 1.86684 0.00053 0.00080 0.00532 0.00616 1.87301 A24 1.83350 -0.00030 -0.00097 -0.00010 -0.00107 1.83243 A25 1.90684 0.00066 -0.00041 0.00310 0.00267 1.90950 A26 1.91812 -0.00070 0.00178 -0.00202 -0.00023 1.91790 A27 1.97780 0.00030 0.00176 0.00304 0.00479 1.98259 A28 1.96022 -0.00049 -0.00322 -0.00949 -0.01272 1.94750 A29 1.83350 -0.00030 -0.00097 -0.00010 -0.00107 1.83243 A30 1.86684 0.00053 0.00080 0.00532 0.00616 1.87301 A31 1.88607 0.00024 -0.00239 0.00782 0.00547 1.89154 A32 1.90452 0.00036 0.00063 0.00193 0.00254 1.90706 A33 1.91411 -0.00045 -0.00060 -0.00202 -0.00267 1.91144 A34 1.87172 -0.00031 0.00105 -0.00092 0.00011 1.87183 A35 1.93776 0.00009 0.00163 -0.00119 0.00046 1.93822 A36 1.94806 0.00009 -0.00038 -0.00510 -0.00548 1.94258 A37 2.05563 -0.00057 0.00030 -0.00838 -0.00810 2.04753 A38 1.91411 -0.00045 -0.00060 -0.00203 -0.00267 1.91144 A39 1.88607 0.00024 -0.00239 0.00782 0.00547 1.89154 A40 1.90452 0.00036 0.00063 0.00193 0.00254 1.90706 A41 1.93776 0.00009 0.00163 -0.00119 0.00046 1.93822 A42 1.94806 0.00009 -0.00038 -0.00510 -0.00548 1.94258 A43 1.87172 -0.00031 0.00105 -0.00092 0.00011 1.87183 A44 2.05563 -0.00057 0.00030 -0.00838 -0.00810 2.04753 A45 1.91416 0.00033 0.00069 -0.00185 -0.00120 1.91296 A46 1.91416 0.00033 0.00069 -0.00185 -0.00120 1.91296 A47 1.89444 -0.00011 0.00068 0.00039 0.00106 1.89551 A48 1.89712 0.00058 0.00041 0.00509 0.00548 1.90260 A49 1.92249 0.00029 0.00060 0.00433 0.00492 1.92741 A50 1.89712 0.00058 0.00041 0.00509 0.00548 1.90260 A51 1.92249 0.00029 0.00060 0.00433 0.00492 1.92741 A52 1.92948 -0.00160 -0.00269 -0.01887 -0.02153 1.90795 A53 1.01770 0.00058 0.00163 -0.00213 -0.00048 1.01721 A54 1.81605 -0.00039 -0.00400 0.00435 0.00038 1.81643 A55 1.81605 -0.00039 -0.00400 0.00435 0.00038 1.81643 D1 -1.04332 0.00118 -0.00002 0.01178 0.01179 -1.03152 D2 3.13481 0.00094 -0.00185 0.00944 0.00768 -3.14070 D3 0.98653 0.00109 0.00082 0.01371 0.01451 1.00104 D4 2.07685 0.00073 -0.00417 0.02438 0.02019 2.09705 D5 -0.02821 0.00048 -0.00601 0.02205 0.01608 -0.01213 D6 -2.17648 0.00063 -0.00333 0.02632 0.02291 -2.15358 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.11992 -0.00048 -0.00426 0.01259 0.00839 3.12831 D9 -3.11992 0.00048 0.00426 -0.01259 -0.00839 -3.12831 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -1.17324 0.00004 0.00322 0.00247 0.00565 -1.16760 D12 0.98486 -0.00059 0.00008 -0.00867 -0.00863 0.97623 D13 3.02256 -0.00034 -0.00034 -0.00490 -0.00527 3.01729 D14 0.96691 -0.00009 0.00278 0.00081 0.00359 0.97050 D15 3.12502 -0.00072 -0.00036 -0.01034 -0.01069 3.11433 D16 -1.12047 -0.00047 -0.00077 -0.00657 -0.00732 -1.12779 D17 3.06717 0.00037 0.00223 0.01186 0.01406 3.08124 D18 -1.05790 -0.00026 -0.00091 0.00071 -0.00022 -1.05812 D19 0.97979 -0.00001 -0.00133 0.00448 0.00315 0.98294 D20 -0.93800 -0.00085 -0.00070 -0.01141 -0.01206 -0.95006 D21 -3.05256 -0.00084 -0.00089 -0.01355 -0.01439 -3.06695 D22 1.20083 -0.00079 -0.00115 -0.01777 -0.01892 1.18192 D23 1.06249 -0.00045 0.00079 -0.00397 -0.00316 1.05933 D24 -1.05207 -0.00044 0.00061 -0.00611 -0.00548 -1.05756 D25 -3.08187 -0.00039 0.00035 -0.01034 -0.01001 -3.09187 D26 -3.11927 -0.00020 0.00216 0.00108 0.00329 -3.11598 D27 1.04935 -0.00019 0.00198 -0.00107 0.00097 1.05032 D28 -0.98044 -0.00014 0.00171 -0.00529 -0.00356 -0.98400 D29 1.04332 -0.00118 0.00002 -0.01177 -0.01179 1.03153 D30 -2.07685 -0.00073 0.00417 -0.02438 -0.02019 -2.09705 D31 -3.13481 -0.00094 0.00185 -0.00944 -0.00767 3.14070 D32 0.02821 -0.00048 0.00601 -0.02205 -0.01608 0.01213 D33 -0.98653 -0.00109 -0.00082 -0.01371 -0.01451 -1.00104 D34 2.17648 -0.00063 0.00333 -0.02632 -0.02291 2.15358 D35 -0.98486 0.00059 -0.00008 0.00867 0.00863 -0.97623 D36 1.17324 -0.00004 -0.00322 -0.00247 -0.00565 1.16760 D37 -3.02256 0.00034 0.00034 0.00490 0.00527 -3.01729 D38 -3.12502 0.00072 0.00036 0.01034 0.01069 -3.11433 D39 -0.96691 0.00009 -0.00278 -0.00081 -0.00359 -0.97050 D40 1.12047 0.00047 0.00077 0.00657 0.00732 1.12779 D41 1.05790 0.00026 0.00091 -0.00071 0.00022 1.05812 D42 -3.06717 -0.00037 -0.00223 -0.01186 -0.01406 -3.08124 D43 -0.97979 0.00001 0.00133 -0.00448 -0.00315 -0.98294 D44 3.05256 0.00084 0.00089 0.01355 0.01439 3.06695 D45 -1.20083 0.00079 0.00115 0.01778 0.01892 -1.18192 D46 0.93800 0.00085 0.00070 0.01141 0.01206 0.95006 D47 1.05207 0.00044 -0.00061 0.00611 0.00548 1.05755 D48 3.08187 0.00039 -0.00035 0.01033 0.01001 3.09187 D49 -1.06249 0.00045 -0.00079 0.00396 0.00315 -1.05934 D50 -1.04935 0.00019 -0.00198 0.00107 -0.00097 -1.05032 D51 0.98044 0.00014 -0.00171 0.00529 0.00356 0.98400 D52 3.11927 0.00020 -0.00216 -0.00108 -0.00329 3.11598 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -2.13302 0.00075 0.00015 0.00675 0.00690 -2.12612 D55 2.12720 0.00054 0.00131 0.00521 0.00650 2.13370 D56 2.13302 -0.00075 -0.00015 -0.00675 -0.00690 2.12612 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 -2.02296 -0.00021 0.00115 -0.00154 -0.00041 -2.02336 D59 -2.12720 -0.00054 -0.00131 -0.00521 -0.00650 -2.13370 D60 2.02296 0.00021 -0.00115 0.00154 0.00041 2.02336 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 -1.93116 -0.00065 -0.00012 0.00193 0.00182 -1.92934 D63 2.23555 -0.00032 -0.00409 -0.00109 -0.00520 2.23035 D64 0.14917 0.00013 -0.00029 0.00732 0.00702 0.15619 D65 1.93115 0.00065 0.00012 -0.00193 -0.00182 1.92934 D66 -0.14917 -0.00013 0.00029 -0.00732 -0.00702 -0.15619 D67 -2.23555 0.00032 0.00409 0.00109 0.00520 -2.23035 D68 -1.44372 0.00046 -0.00289 0.01271 0.00982 -1.43390 D69 2.78845 0.00008 -0.00293 0.00687 0.00391 2.79236 D70 0.65609 0.00011 -0.00418 0.01448 0.01030 0.66639 D71 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D72 2.08310 0.00007 -0.00234 0.00765 0.00536 2.08846 D73 -2.11275 -0.00020 -0.00015 0.00229 0.00217 -2.11058 D74 -2.08310 -0.00007 0.00234 -0.00766 -0.00536 -2.08845 D75 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D76 2.08733 -0.00027 0.00219 -0.00537 -0.00319 2.08415 D77 2.11276 0.00020 0.00015 -0.00229 -0.00217 2.11058 D78 -2.08733 0.00027 -0.00219 0.00537 0.00319 -2.08415 D79 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D80 -0.71024 -0.00024 0.00480 -0.01605 -0.01124 -0.72148 D81 1.00064 -0.00038 0.00266 -0.01380 -0.01109 0.98955 D82 1.44372 -0.00046 0.00289 -0.01271 -0.00982 1.43390 D83 -0.65609 -0.00011 0.00418 -0.01447 -0.01030 -0.66639 D84 -2.78845 -0.00008 0.00293 -0.00687 -0.00391 -2.79236 D85 0.71024 0.00024 -0.00480 0.01605 0.01124 0.72148 D86 -1.00064 0.00038 -0.00266 0.01380 0.01109 -0.98955 D87 0.24832 0.00023 -0.00030 0.01242 0.01214 0.26046 D88 2.30895 0.00119 0.00082 0.02157 0.02241 2.33137 D89 -1.85782 -0.00023 -0.00186 0.00423 0.00239 -1.85542 D90 -0.24832 -0.00023 0.00030 -0.01242 -0.01214 -0.26046 D91 -2.30895 -0.00119 -0.00082 -0.02157 -0.02241 -2.33137 D92 1.85782 0.00023 0.00186 -0.00423 -0.00239 1.85542 D93 0.51846 -0.00013 0.00050 0.00345 0.00400 0.52246 D94 1.57074 0.00036 0.00112 0.00251 0.00361 1.57435 D95 -1.57074 -0.00036 -0.00112 -0.00251 -0.00361 -1.57435 D96 -0.51846 0.00013 -0.00050 -0.00345 -0.00400 -0.52246 D97 2.61545 -0.00024 -0.00031 0.00047 0.00020 2.61565 D98 -2.61545 0.00024 0.00031 -0.00047 -0.00020 -2.61565 Item Value Threshold Converged? Maximum Force 0.002818 0.000450 NO RMS Force 0.000772 0.000300 NO Maximum Displacement 0.048223 0.001800 NO RMS Displacement 0.009424 0.001200 NO Predicted change in Energy=-4.009667D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.804574 0.942580 -0.005821 2 6 0 -2.009779 1.567398 0.658620 3 6 0 -2.009774 -1.023270 0.658609 4 6 0 -0.804571 -0.398442 -0.005827 5 1 0 -0.018387 1.545476 -0.452973 6 1 0 -0.018383 -1.001332 -0.452984 7 6 0 -3.254467 1.050704 -0.117251 8 1 0 -3.252351 1.453214 -1.134730 9 6 0 -3.254464 -0.506575 -0.117258 10 1 0 -3.252346 -0.909077 -1.134740 11 1 0 -1.982556 -2.117078 0.642577 12 1 0 -1.982565 2.661206 0.642597 13 6 0 -2.092845 -0.504376 2.120166 14 1 0 -3.007635 -0.897508 2.574403 15 1 0 -1.249227 -0.901999 2.693068 16 6 0 -2.092847 1.048491 2.120173 17 1 0 -3.007638 1.441616 2.574413 18 1 0 -1.249230 1.446111 2.693078 19 8 0 -4.496110 -0.875903 0.483270 20 8 0 -4.496114 1.420023 0.483280 21 6 0 -5.124660 0.272056 1.017379 22 1 0 -6.181122 0.272055 0.720257 23 1 0 -5.055216 0.272052 2.118353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511423 0.000000 3 C 2.399697 2.590668 0.000000 4 C 1.341023 2.399696 1.511423 0.000000 5 H 1.086976 2.280737 3.435068 2.144025 0.000000 6 H 2.144025 3.435068 2.280737 1.086976 2.546808 7 C 2.454809 1.555056 2.540194 2.848584 3.290855 8 H 2.743500 2.184749 3.300460 3.270272 3.306331 9 C 2.848584 2.540195 1.555055 2.454808 3.846532 10 H 3.270272 3.300461 2.184748 2.743500 4.116810 11 H 3.342091 3.684611 1.094264 2.182151 4.297964 12 H 2.182151 1.094264 3.684611 3.342091 2.510602 13 C 2.876308 2.536782 1.553158 2.488115 3.889256 14 H 3.859658 3.277453 2.163749 3.429306 4.905994 15 H 3.299120 3.288669 2.175354 2.781245 4.171652 16 C 2.488115 1.553158 2.536782 2.876308 3.342373 17 H 3.429306 2.163749 3.277454 3.859658 4.255758 18 H 2.781245 2.175354 3.288668 3.299120 3.379716 19 O 4.144096 3.490317 2.496863 3.754283 5.175870 20 O 3.754283 2.496863 3.490316 4.144095 4.576281 21 C 4.489954 3.392507 3.392506 4.489954 5.464207 22 H 5.466632 4.368274 4.368273 5.466632 6.401357 23 H 4.798926 3.617103 3.617103 4.798926 5.796807 6 7 8 9 10 6 H 0.000000 7 C 3.846532 0.000000 8 H 4.116810 1.094204 0.000000 9 C 3.290854 1.557278 2.208173 0.000000 10 H 3.306330 2.208173 2.362291 1.094204 0.000000 11 H 2.510601 3.497132 4.185473 2.188337 2.496094 12 H 4.297964 2.188338 2.496095 3.497133 4.185473 13 C 3.342373 2.962039 3.971267 2.520997 3.478884 14 H 4.255758 3.331884 4.398118 2.731078 3.717224 15 H 3.379717 3.966350 4.920526 3.474949 4.320261 16 C 3.889256 2.520998 3.478885 2.962039 3.971267 17 H 4.905994 2.731079 3.717225 3.331886 4.398120 18 H 4.171651 3.474950 4.320261 3.966350 4.920526 19 O 4.576280 2.369413 3.096716 1.427838 2.041079 20 O 5.175869 1.427838 2.041079 2.369413 3.096716 21 C 5.464206 2.321917 3.087434 2.321917 3.087434 22 H 6.401356 3.142136 3.662488 3.142136 3.662488 23 H 5.796807 2.974378 3.902310 2.974378 3.902310 11 12 13 14 15 11 H 0.000000 12 H 4.778284 0.000000 13 C 2.190032 3.495179 0.000000 14 H 2.504014 4.176970 1.094406 0.000000 15 H 2.493733 4.175960 1.094538 1.762413 0.000000 16 C 3.495179 2.190032 1.552866 2.197742 2.200981 17 H 4.176971 2.504014 2.197742 2.339123 2.932340 18 H 4.175960 2.493733 2.200981 2.932341 2.348110 19 O 2.807818 4.342169 2.931406 2.566877 3.927612 20 O 4.342169 2.807819 3.486891 3.458224 4.562590 21 C 3.965003 3.965004 3.318266 2.876456 4.382388 22 H 4.831350 4.831351 4.390512 3.857040 5.440035 23 H 4.162583 4.162583 3.062432 2.401758 4.024208 16 17 18 19 20 16 C 0.000000 17 H 1.094406 0.000000 18 H 1.094538 1.762413 0.000000 19 O 3.486891 3.458226 4.562591 0.000000 20 O 2.931407 2.566879 3.927613 2.295926 0.000000 21 C 3.318266 2.876458 4.382389 1.413563 1.413563 22 H 4.390513 3.857042 5.440036 2.052618 2.052618 23 H 3.062432 2.401759 4.024209 2.074584 2.074584 21 22 23 21 C 0.000000 22 H 1.097449 0.000000 23 H 1.103163 1.795087 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.023268 0.670511 -0.667328 2 6 0 0.806425 1.295334 -0.024452 3 6 0 0.806424 -1.295334 -0.024452 4 6 0 2.023267 -0.670512 -0.667328 5 1 0 2.817292 1.273403 -1.100414 6 1 0 2.817291 -1.273405 -1.100413 7 6 0 -0.424253 0.778639 -0.822359 8 1 0 -0.404021 1.181145 -1.839640 9 6 0 -0.424254 -0.778639 -0.822358 10 1 0 -0.404021 -1.181146 -1.839639 11 1 0 0.833921 -2.389142 -0.039992 12 1 0 0.833922 2.389142 -0.039993 13 6 0 0.697346 -0.776433 1.435392 14 1 0 -0.225387 -1.169561 1.873272 15 1 0 1.530630 -1.174055 2.023226 16 6 0 0.697347 0.776434 1.435392 17 1 0 -0.225385 1.169563 1.873272 18 1 0 1.530632 1.174055 2.023225 19 8 0 -1.676395 -1.147963 -0.244030 20 8 0 -1.676394 1.147963 -0.244031 21 6 0 -2.314352 0.000000 0.278798 22 1 0 -3.365357 0.000000 -0.037086 23 1 0 -2.264522 0.000001 1.380834 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0134789 1.1787368 1.0788053 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 676.5248886238 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= 7.25D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_2\IRC calcs\exo\E2_exo_IRCTSE_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 -0.001067 0.000000 Ang= 0.12 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) = -500.584676894 A.U. after 10 cycles NFock= 10 Conv=0.63D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000533483 -0.002163252 -0.001319369 2 6 -0.001465159 0.000742135 -0.000151016 3 6 -0.001465008 -0.000742252 -0.000150861 4 6 0.000533574 0.002163270 -0.001319357 5 1 0.000168238 0.000203128 0.000727755 6 1 0.000168238 -0.000203142 0.000727756 7 6 0.000365207 -0.001394617 0.001192663 8 1 0.000487541 0.000600681 0.000071157 9 6 0.000365033 0.001394707 0.001192547 10 1 0.000487526 -0.000600659 0.000071120 11 1 -0.000339164 0.000085677 -0.000574956 12 1 -0.000339187 -0.000085681 -0.000574975 13 6 -0.000624722 -0.000020866 -0.000254628 14 1 0.000373454 -0.000447548 0.000900175 15 1 0.000008801 0.000161073 -0.000137945 16 6 -0.000624760 0.000020866 -0.000254621 17 1 0.000373454 0.000447533 0.000900173 18 1 0.000008794 -0.000161069 -0.000137947 19 8 0.000175497 0.000471821 -0.000069183 20 8 0.000175505 -0.000471837 -0.000069186 21 6 0.000305307 0.000000034 -0.000483354 22 1 -0.000218114 0.000000002 0.000235299 23 1 0.000546460 -0.000000004 -0.000521247 ------------------------------------------------------------------- Cartesian Forces: Max 0.002163270 RMS 0.000701769 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001467528 RMS 0.000285393 Search for a local minimum. Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 DE= -4.91D-04 DEPred=-4.01D-04 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 1.14D-01 DXNew= 2.4823D+00 3.4127D-01 Trust test= 1.22D+00 RLast= 1.14D-01 DXMaxT set to 1.48D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.01054 0.01208 0.01768 0.01788 0.02106 Eigenvalues --- 0.02110 0.02249 0.02633 0.02756 0.03060 Eigenvalues --- 0.03518 0.03815 0.03963 0.04396 0.04605 Eigenvalues --- 0.05067 0.05094 0.05223 0.05483 0.05531 Eigenvalues --- 0.05662 0.06306 0.06384 0.06464 0.06940 Eigenvalues --- 0.07083 0.07231 0.07292 0.07481 0.07994 Eigenvalues --- 0.08613 0.09125 0.10196 0.11783 0.12951 Eigenvalues --- 0.14373 0.15422 0.15998 0.18524 0.20932 Eigenvalues --- 0.21157 0.24658 0.25111 0.26792 0.29896 Eigenvalues --- 0.31299 0.31869 0.32586 0.32855 0.33171 Eigenvalues --- 0.33737 0.34861 0.34907 0.35356 0.35365 Eigenvalues --- 0.36132 0.36684 0.36801 0.38236 0.38850 Eigenvalues --- 0.40168 0.43019 0.45971 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 RFO step: Lambda=-4.84941633D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.30849 -0.30849 Iteration 1 RMS(Cart)= 0.00778529 RMS(Int)= 0.00009325 Iteration 2 RMS(Cart)= 0.00008423 RMS(Int)= 0.00004096 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004096 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85618 0.00102 0.00252 0.00290 0.00544 2.86162 R2 2.53417 -0.00147 0.00051 -0.00310 -0.00254 2.53163 R3 2.05409 -0.00007 0.00000 -0.00021 -0.00021 2.05388 R4 2.93863 -0.00134 -0.00369 -0.00354 -0.00728 2.93135 R5 2.06786 -0.00009 0.00000 -0.00019 -0.00019 2.06767 R6 2.93504 0.00024 0.00330 -0.00026 0.00306 2.93810 R7 2.85618 0.00102 0.00252 0.00290 0.00544 2.86162 R8 2.93863 -0.00134 -0.00369 -0.00353 -0.00727 2.93136 R9 2.06786 -0.00009 0.00000 -0.00019 -0.00019 2.06767 R10 2.93504 0.00024 0.00330 -0.00026 0.00306 2.93810 R11 2.05409 -0.00007 0.00000 -0.00021 -0.00021 2.05388 R12 2.06775 0.00016 0.00153 0.00011 0.00165 2.06939 R13 2.94283 -0.00058 -0.00039 -0.00786 -0.00830 2.93453 R14 2.69822 -0.00035 -0.00131 0.00088 -0.00047 2.69775 R15 2.06775 0.00016 0.00153 0.00011 0.00165 2.06939 R16 2.69822 -0.00035 -0.00131 0.00088 -0.00047 2.69775 R17 2.06813 -0.00006 -0.00049 -0.00009 -0.00055 2.06757 R18 2.06838 -0.00012 -0.00021 -0.00038 -0.00059 2.06778 R19 2.93449 0.00019 0.00407 0.00000 0.00404 2.93853 R20 4.53866 -0.00013 0.00498 0.00251 0.00754 4.54621 R21 2.06813 -0.00006 -0.00049 -0.00009 -0.00055 2.06757 R22 2.06838 -0.00012 -0.00021 -0.00038 -0.00059 2.06778 R23 4.53867 -0.00013 0.00499 0.00250 0.00754 4.54621 R24 2.67125 -0.00045 -0.00203 -0.00125 -0.00332 2.66793 R25 2.67125 -0.00045 -0.00203 -0.00125 -0.00332 2.66793 R26 2.07388 0.00015 0.00178 -0.00035 0.00143 2.07531 R27 2.08468 -0.00006 0.00257 -0.00255 0.00000 2.08467 A1 1.99698 0.00004 -0.00017 0.00062 0.00040 1.99738 A2 2.12738 -0.00031 -0.00192 -0.00107 -0.00310 2.12428 A3 2.15874 0.00027 0.00213 0.00071 0.00272 2.16146 A4 1.85621 -0.00013 0.00389 -0.00260 0.00130 1.85751 A5 1.96813 -0.00001 -0.00259 0.00253 -0.00004 1.96808 A6 1.89464 0.00000 -0.00429 -0.00268 -0.00700 1.88764 A7 1.92275 0.00000 0.00017 -0.00406 -0.00393 1.91882 A8 1.89198 0.00004 0.00077 0.00189 0.00271 1.89469 A9 1.92737 0.00009 0.00217 0.00466 0.00681 1.93419 A10 1.85621 -0.00013 0.00389 -0.00260 0.00130 1.85751 A11 1.96813 -0.00001 -0.00259 0.00253 -0.00004 1.96809 A12 1.89464 0.00000 -0.00429 -0.00268 -0.00700 1.88764 A13 1.92275 0.00000 0.00017 -0.00405 -0.00393 1.91882 A14 1.89198 0.00004 0.00077 0.00189 0.00271 1.89469 A15 1.92737 0.00009 0.00217 0.00466 0.00681 1.93419 A16 1.99698 0.00004 -0.00017 0.00062 0.00040 1.99738 A17 2.15874 0.00027 0.00213 0.00071 0.00272 2.16146 A18 2.12738 -0.00031 -0.00192 -0.00107 -0.00310 2.12428 A19 1.91790 -0.00052 -0.00007 -0.00756 -0.00763 1.91027 A20 1.90950 0.00019 0.00082 0.00230 0.00311 1.91261 A21 1.98259 0.00005 0.00148 -0.00244 -0.00099 1.98159 A22 1.94750 0.00023 -0.00392 0.00957 0.00566 1.95316 A23 1.87301 0.00010 0.00190 -0.00186 0.00002 1.87303 A24 1.83243 -0.00001 -0.00033 0.00070 0.00038 1.83281 A25 1.90950 0.00019 0.00082 0.00230 0.00311 1.91261 A26 1.91790 -0.00052 -0.00007 -0.00756 -0.00763 1.91027 A27 1.98259 0.00005 0.00148 -0.00244 -0.00099 1.98159 A28 1.94750 0.00023 -0.00392 0.00957 0.00566 1.95316 A29 1.83243 -0.00001 -0.00033 0.00070 0.00038 1.83281 A30 1.87301 0.00010 0.00190 -0.00186 0.00002 1.87303 A31 1.89154 0.00010 0.00169 0.00863 0.01042 1.90196 A32 1.90706 0.00002 0.00078 -0.00380 -0.00306 1.90399 A33 1.91144 -0.00014 -0.00082 0.00049 -0.00037 1.91107 A34 1.87183 -0.00015 0.00003 -0.00238 -0.00234 1.86950 A35 1.93822 0.00017 0.00014 -0.00092 -0.00090 1.93733 A36 1.94258 0.00000 -0.00169 -0.00183 -0.00350 1.93908 A37 2.04753 -0.00049 -0.00250 -0.00959 -0.01218 2.03535 A38 1.91144 -0.00014 -0.00082 0.00049 -0.00037 1.91107 A39 1.89154 0.00010 0.00169 0.00863 0.01042 1.90196 A40 1.90706 0.00002 0.00078 -0.00380 -0.00306 1.90399 A41 1.93822 0.00017 0.00014 -0.00092 -0.00090 1.93733 A42 1.94258 0.00000 -0.00169 -0.00183 -0.00350 1.93908 A43 1.87183 -0.00015 0.00003 -0.00238 -0.00234 1.86949 A44 2.04753 -0.00049 -0.00250 -0.00959 -0.01218 2.03534 A45 1.91296 0.00005 -0.00037 -0.00049 -0.00090 1.91206 A46 1.91296 0.00005 -0.00037 -0.00049 -0.00090 1.91206 A47 1.89551 -0.00007 0.00033 -0.00110 -0.00076 1.89475 A48 1.90260 0.00013 0.00169 0.00018 0.00186 1.90446 A49 1.92741 -0.00002 0.00152 -0.00138 0.00012 1.92753 A50 1.90260 0.00013 0.00169 0.00018 0.00186 1.90446 A51 1.92741 -0.00002 0.00152 -0.00138 0.00012 1.92753 A52 1.90795 -0.00014 -0.00664 0.00350 -0.00312 1.90483 A53 1.01721 0.00024 -0.00015 -0.00153 -0.00180 1.01541 A54 1.81643 0.00010 0.00012 0.00982 0.01000 1.82643 A55 1.81643 0.00010 0.00012 0.00982 0.01000 1.82643 D1 -1.03152 0.00017 0.00364 0.00143 0.00508 -1.02644 D2 -3.14070 0.00027 0.00237 0.00668 0.00910 -3.13161 D3 1.00104 0.00015 0.00447 0.00096 0.00545 1.00648 D4 2.09705 0.00034 0.00623 0.02356 0.02976 2.12680 D5 -0.01213 0.00043 0.00496 0.02881 0.03377 0.02164 D6 -2.15358 0.00032 0.00707 0.02309 0.03012 -2.12346 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.12831 0.00016 0.00259 0.02257 0.02522 -3.12966 D9 -3.12831 -0.00016 -0.00259 -0.02257 -0.02522 3.12966 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -1.16760 -0.00016 0.00174 -0.00901 -0.00727 -1.17487 D12 0.97623 -0.00008 -0.00266 -0.00049 -0.00316 0.97308 D13 3.01729 0.00006 -0.00162 0.00042 -0.00121 3.01608 D14 0.97050 -0.00025 0.00111 -0.00992 -0.00879 0.96171 D15 3.11433 -0.00017 -0.00330 -0.00140 -0.00468 3.10965 D16 -1.12779 -0.00003 -0.00226 -0.00049 -0.00274 -1.13053 D17 3.08124 -0.00011 0.00434 -0.00548 -0.00113 3.08011 D18 -1.05812 -0.00003 -0.00007 0.00304 0.00298 -1.05513 D19 0.98294 0.00011 0.00097 0.00395 0.00493 0.98787 D20 -0.95006 -0.00004 -0.00372 -0.00071 -0.00444 -0.95450 D21 -3.06695 -0.00024 -0.00444 -0.00520 -0.00959 -3.07655 D22 1.18192 -0.00012 -0.00584 -0.00509 -0.01093 1.17099 D23 1.05933 -0.00017 -0.00097 -0.00418 -0.00516 1.05417 D24 -1.05756 -0.00037 -0.00169 -0.00867 -0.01032 -1.06788 D25 -3.09187 -0.00025 -0.00309 -0.00857 -0.01165 -3.10353 D26 -3.11598 -0.00010 0.00102 -0.00513 -0.00410 -3.12008 D27 1.05032 -0.00029 0.00030 -0.00962 -0.00926 1.04106 D28 -0.98400 -0.00017 -0.00110 -0.00951 -0.01059 -0.99459 D29 1.03153 -0.00017 -0.00364 -0.00144 -0.00508 1.02644 D30 -2.09705 -0.00034 -0.00623 -0.02357 -0.02976 -2.12680 D31 3.14070 -0.00027 -0.00237 -0.00668 -0.00910 3.13161 D32 0.01213 -0.00043 -0.00496 -0.02881 -0.03377 -0.02164 D33 -1.00104 -0.00015 -0.00447 -0.00096 -0.00545 -1.00648 D34 2.15358 -0.00032 -0.00707 -0.02309 -0.03012 2.12346 D35 -0.97623 0.00008 0.00266 0.00049 0.00315 -0.97308 D36 1.16760 0.00016 -0.00174 0.00901 0.00727 1.17487 D37 -3.01729 -0.00006 0.00162 -0.00042 0.00121 -3.01608 D38 -3.11433 0.00017 0.00330 0.00140 0.00468 -3.10965 D39 -0.97050 0.00025 -0.00111 0.00992 0.00879 -0.96171 D40 1.12779 0.00003 0.00226 0.00049 0.00274 1.13053 D41 1.05812 0.00003 0.00007 -0.00304 -0.00298 1.05513 D42 -3.08124 0.00011 -0.00434 0.00548 0.00113 -3.08011 D43 -0.98294 -0.00011 -0.00097 -0.00395 -0.00493 -0.98787 D44 3.06695 0.00024 0.00444 0.00520 0.00959 3.07655 D45 -1.18192 0.00012 0.00584 0.00509 0.01093 -1.17099 D46 0.95006 0.00004 0.00372 0.00071 0.00444 0.95450 D47 1.05755 0.00037 0.00169 0.00867 0.01032 1.06788 D48 3.09187 0.00025 0.00309 0.00857 0.01166 3.10353 D49 -1.05934 0.00017 0.00097 0.00418 0.00517 -1.05417 D50 -1.05032 0.00029 -0.00030 0.00962 0.00926 -1.04106 D51 0.98400 0.00017 0.00110 0.00951 0.01059 0.99459 D52 3.11598 0.00010 -0.00102 0.00513 0.00410 3.12008 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -2.12612 0.00037 0.00213 0.00165 0.00376 -2.12237 D55 2.13370 0.00016 0.00200 -0.00125 0.00072 2.13442 D56 2.12612 -0.00037 -0.00213 -0.00165 -0.00376 2.12237 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 -2.02336 -0.00022 -0.00013 -0.00290 -0.00303 -2.02640 D59 -2.13370 -0.00016 -0.00200 0.00125 -0.00072 -2.13442 D60 2.02336 0.00022 0.00013 0.00290 0.00303 2.02640 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 -1.92934 -0.00026 0.00056 -0.00050 0.00008 -1.92926 D63 2.23035 0.00030 -0.00160 0.01190 0.01031 2.24066 D64 0.15619 0.00000 0.00217 0.00142 0.00358 0.15978 D65 1.92934 0.00026 -0.00056 0.00050 -0.00008 1.92926 D66 -0.15619 0.00000 -0.00217 -0.00142 -0.00358 -0.15978 D67 -2.23035 -0.00030 0.00160 -0.01190 -0.01031 -2.24066 D68 -1.43390 0.00019 0.00303 0.00923 0.01219 -1.42172 D69 2.79236 0.00019 0.00121 0.01044 0.01157 2.80393 D70 0.66639 0.00019 0.00318 0.01479 0.01790 0.68429 D71 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D72 2.08846 0.00015 0.00165 0.01045 0.01215 2.10061 D73 -2.11058 0.00007 0.00067 0.00562 0.00632 -2.10426 D74 -2.08845 -0.00015 -0.00165 -0.01045 -0.01215 -2.10061 D75 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D76 2.08415 -0.00008 -0.00098 -0.00483 -0.00583 2.07831 D77 2.11058 -0.00007 -0.00067 -0.00562 -0.00632 2.10427 D78 -2.08415 0.00008 0.00098 0.00483 0.00583 -2.07831 D79 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D80 -0.72148 -0.00022 -0.00347 -0.01648 -0.01992 -0.74140 D81 0.98955 -0.00012 -0.00342 -0.01086 -0.01423 0.97532 D82 1.43390 -0.00019 -0.00303 -0.00923 -0.01219 1.42172 D83 -0.66639 -0.00019 -0.00318 -0.01479 -0.01790 -0.68429 D84 -2.79236 -0.00019 -0.00121 -0.01044 -0.01157 -2.80393 D85 0.72148 0.00022 0.00347 0.01648 0.01992 0.74140 D86 -0.98955 0.00012 0.00342 0.01086 0.01423 -0.97532 D87 0.26046 -0.00001 0.00374 0.00215 0.00590 0.26635 D88 2.33137 0.00018 0.00691 0.00183 0.00876 2.34013 D89 -1.85542 0.00007 0.00074 0.00541 0.00616 -1.84926 D90 -0.26046 0.00001 -0.00374 -0.00215 -0.00590 -0.26635 D91 -2.33137 -0.00018 -0.00691 -0.00183 -0.00876 -2.34013 D92 1.85542 -0.00007 -0.00074 -0.00541 -0.00616 1.84926 D93 0.52246 -0.00020 0.00123 -0.00221 -0.00094 0.52152 D94 1.57435 0.00008 0.00111 -0.00095 0.00015 1.57450 D95 -1.57435 -0.00008 -0.00111 0.00095 -0.00015 -1.57450 D96 -0.52246 0.00020 -0.00123 0.00221 0.00094 -0.52152 D97 2.61565 -0.00014 0.00006 -0.00063 -0.00055 2.61510 D98 -2.61565 0.00014 -0.00006 0.00063 0.00055 -2.61510 Item Value Threshold Converged? Maximum Force 0.001468 0.000450 NO RMS Force 0.000285 0.000300 YES Maximum Displacement 0.044481 0.001800 NO RMS Displacement 0.007810 0.001200 NO Predicted change in Energy=-1.261363D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.806836 0.941909 -0.006527 2 6 0 -2.016993 1.568470 0.653817 3 6 0 -2.016987 -1.024343 0.653806 4 6 0 -0.806833 -0.397772 -0.006532 5 1 0 -0.009311 1.547199 -0.429435 6 1 0 -0.009305 -1.003055 -0.429445 7 6 0 -3.257103 1.048508 -0.119492 8 1 0 -3.251001 1.457100 -1.135466 9 6 0 -3.257100 -0.504378 -0.119499 10 1 0 -3.250998 -0.912961 -1.135477 11 1 0 -1.993694 -2.117990 0.629614 12 1 0 -1.993704 2.662117 0.629634 13 6 0 -2.093169 -0.505444 2.117457 14 1 0 -3.000209 -0.897556 2.587148 15 1 0 -1.242339 -0.899386 2.681568 16 6 0 -2.093173 1.049558 2.117463 17 1 0 -3.000213 1.441664 2.587158 18 1 0 -1.242343 1.443499 2.681577 19 8 0 -4.498937 -0.874165 0.479755 20 8 0 -4.498941 1.418285 0.479766 21 6 0 -5.124383 0.272056 1.016591 22 1 0 -6.183987 0.272056 0.727985 23 1 0 -5.049305 0.272051 2.117194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514303 0.000000 3 C 2.401386 2.592813 0.000000 4 C 1.339680 2.401386 1.514303 0.000000 5 H 1.086864 2.281375 3.437587 2.144248 0.000000 6 H 2.144248 3.437587 2.281375 1.086864 2.550254 7 C 2.455185 1.551205 2.536255 2.847509 3.300440 8 H 2.741144 2.176399 3.298765 3.269404 3.318909 9 C 2.847508 2.536254 1.551207 2.455186 3.853980 10 H 3.269403 3.298763 2.176401 2.741146 4.130304 11 H 3.343096 3.686613 1.094163 2.184599 4.300346 12 H 2.184599 1.094163 3.686613 3.343096 2.510475 13 C 2.874159 2.539520 1.554777 2.485475 3.878462 14 H 3.862857 3.284169 2.172696 3.433345 4.901232 15 H 3.287231 3.286667 2.174285 2.768965 4.145416 16 C 2.485475 1.554777 2.539520 2.874159 3.328185 17 H 3.433346 2.172697 3.284170 3.862858 4.249290 18 H 2.768965 2.174285 3.286666 3.287230 3.348062 19 O 4.143212 3.486662 2.492573 3.754339 5.181349 20 O 3.754338 2.492572 3.486663 4.143213 4.582580 21 C 4.487392 3.386468 3.386469 4.487392 5.466346 22 H 5.468269 4.364634 4.364635 5.468270 6.410322 23 H 4.791393 3.607921 3.607921 4.791393 5.789029 6 7 8 9 10 6 H 0.000000 7 C 3.853981 0.000000 8 H 4.130305 1.095075 0.000000 9 C 3.300442 1.552886 2.208987 0.000000 10 H 3.318910 2.208987 2.370061 1.095075 0.000000 11 H 2.510475 3.490569 4.180622 2.181997 2.479608 12 H 4.300346 2.181994 2.479605 3.490568 4.180620 13 C 3.328185 2.962000 3.971607 2.521647 3.476811 14 H 4.249290 3.343510 4.411934 2.747093 3.731095 15 H 3.348063 3.962260 4.915028 3.472934 4.313320 16 C 3.878462 2.521646 3.476810 2.962000 3.971607 17 H 4.901232 2.747092 3.731094 3.343510 4.411934 18 H 4.145416 3.472933 4.313318 3.962260 4.915028 19 O 4.582581 2.365993 3.098561 1.427588 2.041528 20 O 5.181349 1.427588 2.041528 2.365993 3.098561 21 C 5.466347 2.319546 3.089536 2.319546 3.089536 22 H 6.410323 3.144479 3.671401 3.144479 3.671401 23 H 5.789030 2.969451 3.901030 2.969451 3.901030 11 12 13 14 15 11 H 0.000000 12 H 4.780108 0.000000 13 C 2.196333 3.500993 0.000000 14 H 2.516837 4.185235 1.094113 0.000000 15 H 2.502009 4.178432 1.094224 1.760405 0.000000 16 C 3.500993 2.196332 1.555002 2.198767 2.200117 17 H 4.185235 2.516837 2.198767 2.339220 2.929087 18 H 4.178431 2.502009 2.200117 2.929087 2.342885 19 O 2.801036 4.336352 2.933554 2.586085 3.931164 20 O 4.336354 2.801034 3.488624 3.471365 4.563441 21 C 3.957687 3.957686 3.317328 2.889075 4.383457 22 H 4.824993 4.824991 4.389752 3.867935 5.441383 23 H 4.154751 4.154750 3.056670 2.405750 4.022906 16 17 18 19 20 16 C 0.000000 17 H 1.094113 0.000000 18 H 1.094224 1.760405 0.000000 19 O 3.488625 3.471366 4.563441 0.000000 20 O 2.933553 2.586084 3.931162 2.292451 0.000000 21 C 3.317328 2.889076 4.383456 1.411807 1.411807 22 H 4.389752 3.867935 5.441383 2.053006 2.053006 23 H 3.056670 2.405750 4.022906 2.073144 2.073144 21 22 23 21 C 0.000000 22 H 1.098205 0.000000 23 H 1.103161 1.793713 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.021970 0.669841 -0.669133 2 6 0 0.801203 1.296406 -0.028620 3 6 0 0.801205 -1.296407 -0.028620 4 6 0 2.021971 -0.669840 -0.669133 5 1 0 2.826288 1.275128 -1.078978 6 1 0 2.826289 -1.275126 -1.078978 7 6 0 -0.426128 0.776443 -0.822052 8 1 0 -0.403455 1.185031 -1.837793 9 6 0 -0.426128 -0.776443 -0.822053 10 1 0 -0.403455 -1.185029 -1.837795 11 1 0 0.824888 -2.390054 -0.052424 12 1 0 0.824885 2.390054 -0.052424 13 6 0 0.701158 -0.777501 1.433591 14 1 0 -0.213423 -1.169610 1.888426 15 1 0 1.542674 -1.171442 2.011508 16 6 0 0.701158 0.777501 1.433591 17 1 0 -0.213423 1.169610 1.888426 18 1 0 1.542673 1.171442 2.011508 19 8 0 -1.677576 -1.146226 -0.243133 20 8 0 -1.677576 1.146225 -0.243132 21 6 0 -2.311693 -0.000001 0.283424 22 1 0 -3.366448 0.000000 -0.022428 23 1 0 -2.254578 -0.000001 1.385106 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0153354 1.1793417 1.0792423 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 676.7069123233 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= 7.21D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_2\IRC calcs\exo\E2_exo_IRCTSE_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000777 0.000000 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) = -500.584808947 A.U. after 9 cycles NFock= 9 Conv=0.74D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000080773 -0.000145041 -0.000117640 2 6 -0.000128667 -0.000402756 0.000444138 3 6 -0.000129243 0.000403007 0.000443782 4 6 -0.000080868 0.000145075 -0.000117693 5 1 0.000038130 0.000046308 0.000105521 6 1 0.000038132 -0.000046291 0.000105540 7 6 0.000028530 0.000640985 -0.000192938 8 1 -0.000063523 -0.000210814 0.000221936 9 6 0.000028981 -0.000641299 -0.000192543 10 1 -0.000063439 0.000210762 0.000222016 11 1 -0.000007206 0.000097132 0.000075414 12 1 -0.000007134 -0.000097090 0.000075471 13 6 0.000103294 0.000517230 -0.000481743 14 1 -0.000094053 -0.000678574 0.000179381 15 1 0.000146983 0.000017301 0.000074992 16 6 0.000103409 -0.000517201 -0.000481647 17 1 -0.000094073 0.000678538 0.000179350 18 1 0.000146997 -0.000017297 0.000074985 19 8 0.000017095 -0.000499162 -0.000376584 20 8 0.000016996 0.000499166 -0.000376545 21 6 -0.000787409 0.000000023 0.000449520 22 1 0.000260408 -0.000000004 0.000010352 23 1 0.000607433 0.000000002 -0.000325062 ------------------------------------------------------------------- Cartesian Forces: Max 0.000787409 RMS 0.000300093 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000376970 RMS 0.000118340 Search for a local minimum. Step number 12 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 DE= -1.32D-04 DEPred=-1.26D-04 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 1.20D-01 DXNew= 2.4823D+00 3.5975D-01 Trust test= 1.05D+00 RLast= 1.20D-01 DXMaxT set to 1.48D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.01030 0.01058 0.01751 0.01765 0.02106 Eigenvalues --- 0.02157 0.02263 0.02630 0.02900 0.02991 Eigenvalues --- 0.03507 0.03780 0.03975 0.04401 0.04645 Eigenvalues --- 0.05062 0.05081 0.05294 0.05495 0.05534 Eigenvalues --- 0.05650 0.06209 0.06360 0.06465 0.06856 Eigenvalues --- 0.07079 0.07247 0.07333 0.07469 0.08003 Eigenvalues --- 0.08616 0.09458 0.10258 0.11802 0.13035 Eigenvalues --- 0.14408 0.15322 0.15998 0.18518 0.21036 Eigenvalues --- 0.21406 0.25022 0.25160 0.26818 0.29990 Eigenvalues --- 0.31389 0.32272 0.32586 0.32793 0.33195 Eigenvalues --- 0.33991 0.34861 0.34913 0.35356 0.35381 Eigenvalues --- 0.36588 0.36801 0.36994 0.38437 0.38841 Eigenvalues --- 0.40157 0.43459 0.45837 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 RFO step: Lambda=-6.66992456D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.01778 0.01600 -0.03377 Iteration 1 RMS(Cart)= 0.00242262 RMS(Int)= 0.00000669 Iteration 2 RMS(Cart)= 0.00000574 RMS(Int)= 0.00000446 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000446 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86162 -0.00012 0.00037 0.00006 0.00044 2.86205 R2 2.53163 -0.00031 0.00001 -0.00034 -0.00032 2.53131 R3 2.05388 0.00001 0.00000 0.00002 0.00002 2.05389 R4 2.93135 0.00005 -0.00053 -0.00009 -0.00062 2.93073 R5 2.06767 -0.00010 0.00000 -0.00030 -0.00030 2.06737 R6 2.93810 -0.00034 0.00042 -0.00145 -0.00103 2.93707 R7 2.86162 -0.00012 0.00037 0.00006 0.00044 2.86205 R8 2.93136 0.00005 -0.00053 -0.00009 -0.00063 2.93072 R9 2.06767 -0.00010 0.00000 -0.00030 -0.00030 2.06737 R10 2.93810 -0.00034 0.00042 -0.00145 -0.00103 2.93707 R11 2.05388 0.00001 0.00000 0.00002 0.00002 2.05389 R12 2.06939 -0.00028 0.00020 -0.00083 -0.00063 2.06876 R13 2.93453 0.00038 -0.00019 -0.00116 -0.00136 2.93317 R14 2.69775 -0.00009 -0.00015 0.00054 0.00039 2.69814 R15 2.06939 -0.00028 0.00020 -0.00083 -0.00063 2.06876 R16 2.69775 -0.00009 -0.00015 0.00054 0.00039 2.69814 R17 2.06757 0.00027 -0.00006 0.00068 0.00062 2.06819 R18 2.06778 0.00015 -0.00003 0.00045 0.00041 2.06820 R19 2.93853 -0.00016 0.00052 -0.00065 -0.00014 2.93839 R20 4.54621 0.00008 0.00068 0.00237 0.00306 4.54927 R21 2.06757 0.00027 -0.00006 0.00068 0.00062 2.06819 R22 2.06778 0.00015 -0.00003 0.00045 0.00041 2.06820 R23 4.54621 0.00008 0.00068 0.00238 0.00306 4.54927 R24 2.66793 0.00036 -0.00028 0.00139 0.00111 2.66904 R25 2.66793 0.00036 -0.00028 0.00139 0.00111 2.66904 R26 2.07531 -0.00025 0.00022 -0.00089 -0.00067 2.07464 R27 2.08467 -0.00012 0.00028 -0.00049 -0.00020 2.08447 A1 1.99738 0.00001 -0.00001 -0.00066 -0.00068 1.99670 A2 2.12428 -0.00006 -0.00027 0.00009 -0.00019 2.12409 A3 2.16146 0.00004 0.00028 0.00052 0.00079 2.16225 A4 1.85751 0.00003 0.00045 0.00051 0.00097 1.85847 A5 1.96808 -0.00003 -0.00028 -0.00038 -0.00066 1.96742 A6 1.88764 -0.00008 -0.00059 -0.00137 -0.00197 1.88567 A7 1.91882 -0.00005 -0.00005 -0.00004 -0.00010 1.91872 A8 1.89469 0.00018 0.00013 0.00257 0.00271 1.89740 A9 1.93419 -0.00004 0.00036 -0.00111 -0.00076 1.93343 A10 1.85751 0.00003 0.00045 0.00051 0.00097 1.85847 A11 1.96809 -0.00003 -0.00028 -0.00038 -0.00067 1.96742 A12 1.88764 -0.00008 -0.00059 -0.00137 -0.00197 1.88567 A13 1.91882 -0.00005 -0.00005 -0.00004 -0.00010 1.91872 A14 1.89469 0.00018 0.00013 0.00257 0.00271 1.89740 A15 1.93419 -0.00004 0.00036 -0.00111 -0.00076 1.93343 A16 1.99738 0.00001 -0.00001 -0.00066 -0.00068 1.99670 A17 2.16146 0.00004 0.00028 0.00052 0.00079 2.16225 A18 2.12428 -0.00006 -0.00027 0.00009 -0.00019 2.12409 A19 1.91027 0.00012 -0.00014 0.00082 0.00068 1.91094 A20 1.91261 -0.00014 0.00015 -0.00046 -0.00031 1.91230 A21 1.98159 0.00000 0.00014 0.00111 0.00125 1.98284 A22 1.95316 -0.00002 -0.00033 -0.00159 -0.00191 1.95125 A23 1.87303 -0.00007 0.00021 -0.00062 -0.00041 1.87262 A24 1.83281 0.00010 -0.00003 0.00067 0.00063 1.83344 A25 1.91261 -0.00014 0.00015 -0.00045 -0.00031 1.91230 A26 1.91027 0.00012 -0.00014 0.00082 0.00067 1.91094 A27 1.98159 0.00000 0.00014 0.00111 0.00125 1.98284 A28 1.95316 -0.00002 -0.00033 -0.00159 -0.00191 1.95125 A29 1.83281 0.00010 -0.00003 0.00067 0.00063 1.83344 A30 1.87303 -0.00007 0.00021 -0.00062 -0.00041 1.87262 A31 1.90196 -0.00010 0.00037 -0.00078 -0.00040 1.90156 A32 1.90399 0.00003 0.00003 -0.00042 -0.00039 1.90360 A33 1.91107 0.00001 -0.00010 -0.00038 -0.00048 1.91059 A34 1.86950 -0.00003 -0.00004 -0.00003 -0.00007 1.86943 A35 1.93733 0.00016 0.00000 0.00222 0.00221 1.93954 A36 1.93908 -0.00007 -0.00025 -0.00065 -0.00089 1.93819 A37 2.03535 -0.00028 -0.00049 -0.00442 -0.00492 2.03042 A38 1.91107 0.00001 -0.00010 -0.00038 -0.00048 1.91059 A39 1.90196 -0.00010 0.00037 -0.00078 -0.00040 1.90156 A40 1.90399 0.00003 0.00003 -0.00042 -0.00039 1.90360 A41 1.93733 0.00016 0.00000 0.00222 0.00221 1.93954 A42 1.93908 -0.00007 -0.00025 -0.00064 -0.00089 1.93819 A43 1.86949 -0.00003 -0.00004 -0.00003 -0.00007 1.86943 A44 2.03534 -0.00028 -0.00049 -0.00442 -0.00492 2.03042 A45 1.91206 -0.00019 -0.00006 -0.00162 -0.00169 1.91038 A46 1.91206 -0.00019 -0.00006 -0.00162 -0.00169 1.91038 A47 1.89475 0.00017 0.00002 0.00021 0.00022 1.89497 A48 1.90446 -0.00006 0.00022 -0.00028 -0.00007 1.90440 A49 1.92753 -0.00011 0.00017 -0.00022 -0.00005 1.92747 A50 1.90446 -0.00006 0.00022 -0.00028 -0.00007 1.90440 A51 1.92753 -0.00011 0.00017 -0.00022 -0.00005 1.92747 A52 1.90483 0.00017 -0.00078 0.00080 0.00001 1.90484 A53 1.01541 0.00015 -0.00005 0.00153 0.00147 1.01688 A54 1.82643 0.00022 0.00019 0.00447 0.00466 1.83110 A55 1.82643 0.00022 0.00019 0.00447 0.00466 1.83110 D1 -1.02644 -0.00015 0.00049 -0.00062 -0.00013 -1.02657 D2 -3.13161 -0.00008 0.00042 -0.00068 -0.00026 -3.13186 D3 1.00648 0.00004 0.00059 0.00196 0.00255 1.00903 D4 2.12680 -0.00005 0.00121 0.00416 0.00537 2.13217 D5 0.02164 0.00001 0.00114 0.00409 0.00524 0.02688 D6 -2.12346 0.00014 0.00131 0.00674 0.00804 -2.11542 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -3.12966 0.00010 0.00073 0.00490 0.00564 -3.12402 D9 3.12966 -0.00010 -0.00073 -0.00490 -0.00564 3.12402 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -1.17487 0.00009 0.00006 0.00249 0.00255 -1.17232 D12 0.97308 0.00005 -0.00035 0.00075 0.00041 0.97348 D13 3.01608 0.00009 -0.00020 0.00197 0.00177 3.01785 D14 0.96171 0.00004 -0.00004 0.00232 0.00229 0.96399 D15 3.10965 0.00001 -0.00044 0.00058 0.00014 3.10979 D16 -1.13053 0.00004 -0.00030 0.00180 0.00151 -1.12903 D17 3.08011 0.00007 0.00045 0.00255 0.00300 3.08311 D18 -1.05513 0.00004 0.00005 0.00081 0.00086 -1.05428 D19 0.98787 0.00007 0.00019 0.00203 0.00222 0.99009 D20 -0.95450 -0.00003 -0.00049 -0.00198 -0.00247 -0.95697 D21 -3.07655 -0.00017 -0.00066 -0.00398 -0.00463 -3.08118 D22 1.17099 -0.00010 -0.00083 -0.00328 -0.00411 1.16687 D23 1.05417 0.00005 -0.00020 -0.00076 -0.00096 1.05321 D24 -1.06788 -0.00009 -0.00037 -0.00276 -0.00313 -1.07100 D25 -3.10353 -0.00001 -0.00055 -0.00206 -0.00261 -3.10613 D26 -3.12008 0.00008 0.00004 0.00016 0.00020 -3.11988 D27 1.04106 -0.00006 -0.00013 -0.00185 -0.00197 1.03909 D28 -0.99459 0.00001 -0.00031 -0.00114 -0.00145 -0.99604 D29 1.02644 0.00015 -0.00049 0.00062 0.00013 1.02657 D30 -2.12680 0.00005 -0.00121 -0.00416 -0.00537 -2.13217 D31 3.13161 0.00008 -0.00042 0.00068 0.00026 3.13186 D32 -0.02164 -0.00001 -0.00114 -0.00409 -0.00524 -0.02688 D33 -1.00648 -0.00004 -0.00059 -0.00196 -0.00254 -1.00903 D34 2.12346 -0.00014 -0.00131 -0.00674 -0.00804 2.11542 D35 -0.97308 -0.00005 0.00035 -0.00075 -0.00040 -0.97348 D36 1.17487 -0.00009 -0.00006 -0.00249 -0.00255 1.17232 D37 -3.01608 -0.00009 0.00020 -0.00197 -0.00177 -3.01785 D38 -3.10965 -0.00001 0.00044 -0.00058 -0.00014 -3.10979 D39 -0.96171 -0.00004 0.00004 -0.00232 -0.00229 -0.96399 D40 1.13053 -0.00004 0.00030 -0.00180 -0.00151 1.12903 D41 1.05513 -0.00004 -0.00005 -0.00081 -0.00086 1.05428 D42 -3.08011 -0.00007 -0.00045 -0.00255 -0.00300 -3.08311 D43 -0.98787 -0.00007 -0.00019 -0.00203 -0.00222 -0.99009 D44 3.07655 0.00017 0.00066 0.00399 0.00463 3.08118 D45 -1.17099 0.00010 0.00083 0.00328 0.00411 -1.16688 D46 0.95450 0.00003 0.00049 0.00198 0.00247 0.95697 D47 1.06788 0.00009 0.00037 0.00276 0.00313 1.07100 D48 3.10353 0.00001 0.00055 0.00206 0.00261 3.10613 D49 -1.05417 -0.00005 0.00020 0.00076 0.00096 -1.05321 D50 -1.04106 0.00006 0.00013 0.00185 0.00197 -1.03909 D51 0.99459 -0.00001 0.00031 0.00114 0.00145 0.99604 D52 3.12008 -0.00008 -0.00004 -0.00016 -0.00020 3.11988 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -2.12237 -0.00004 0.00030 0.00033 0.00063 -2.12174 D55 2.13442 -0.00001 0.00023 0.00146 0.00169 2.13611 D56 2.12237 0.00004 -0.00030 -0.00033 -0.00063 2.12174 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 -2.02640 0.00003 -0.00007 0.00113 0.00106 -2.02533 D59 -2.13442 0.00001 -0.00023 -0.00146 -0.00169 -2.13612 D60 2.02640 -0.00003 0.00007 -0.00113 -0.00106 2.02533 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 -1.92926 0.00012 0.00006 0.00280 0.00286 -1.92639 D63 2.24066 0.00001 0.00001 0.00151 0.00151 2.24217 D64 0.15978 0.00002 0.00030 0.00329 0.00359 0.16337 D65 1.92926 -0.00012 -0.00006 -0.00280 -0.00286 1.92639 D66 -0.15978 -0.00002 -0.00030 -0.00329 -0.00359 -0.16337 D67 -2.24066 -0.00001 -0.00001 -0.00151 -0.00151 -2.24217 D68 -1.42172 -0.00003 0.00055 0.00092 0.00147 -1.42025 D69 2.80393 0.00001 0.00034 0.00184 0.00218 2.80611 D70 0.68429 0.00002 0.00067 0.00133 0.00200 0.68629 D71 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D72 2.10061 -0.00002 0.00040 0.00019 0.00059 2.10120 D73 -2.10426 0.00001 0.00019 0.00119 0.00137 -2.10289 D74 -2.10061 0.00002 -0.00040 -0.00019 -0.00059 -2.10120 D75 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D76 2.07831 0.00002 -0.00021 0.00099 0.00078 2.07909 D77 2.10427 -0.00001 -0.00019 -0.00119 -0.00137 2.10289 D78 -2.07831 -0.00002 0.00021 -0.00100 -0.00078 -2.07909 D79 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D80 -0.74140 0.00000 -0.00073 -0.00111 -0.00184 -0.74323 D81 0.97532 0.00016 -0.00063 0.00185 0.00123 0.97655 D82 1.42172 0.00003 -0.00055 -0.00092 -0.00147 1.42025 D83 -0.68429 -0.00002 -0.00067 -0.00133 -0.00199 -0.68629 D84 -2.80393 -0.00001 -0.00034 -0.00184 -0.00218 -2.80611 D85 0.74140 0.00000 0.00073 0.00111 0.00184 0.74323 D86 -0.97532 -0.00016 0.00063 -0.00185 -0.00123 -0.97655 D87 0.26635 0.00006 0.00051 0.00557 0.00608 0.27244 D88 2.34013 0.00005 0.00091 0.00518 0.00609 2.34622 D89 -1.84926 0.00016 0.00019 0.00585 0.00604 -1.84322 D90 -0.26635 -0.00005 -0.00051 -0.00557 -0.00608 -0.27244 D91 -2.34013 -0.00005 -0.00091 -0.00518 -0.00609 -2.34622 D92 1.84926 -0.00016 -0.00019 -0.00585 -0.00604 1.84322 D93 0.52152 -0.00008 0.00012 -0.00150 -0.00138 0.52014 D94 1.57450 0.00014 0.00012 0.00146 0.00159 1.57610 D95 -1.57450 -0.00014 -0.00012 -0.00147 -0.00159 -1.57610 D96 -0.52152 0.00008 -0.00012 0.00150 0.00138 -0.52014 D97 2.61510 -0.00011 0.00000 -0.00148 -0.00149 2.61361 D98 -2.61510 0.00011 0.00000 0.00148 0.00149 -2.61361 Item Value Threshold Converged? Maximum Force 0.000377 0.000450 YES RMS Force 0.000118 0.000300 YES Maximum Displacement 0.012139 0.001800 NO RMS Displacement 0.002424 0.001200 NO Predicted change in Energy=-1.294597D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.807681 0.941824 -0.005721 2 6 0 -2.019132 1.567544 0.653576 3 6 0 -2.019129 -1.023415 0.653565 4 6 0 -0.807680 -0.397686 -0.005727 5 1 0 -0.007737 1.547834 -0.423011 6 1 0 -0.007734 -1.003690 -0.423023 7 6 0 -3.258688 1.048148 -0.120338 8 1 0 -3.251382 1.454671 -1.136774 9 6 0 -3.258685 -0.504019 -0.120343 10 1 0 -3.251377 -0.910534 -1.136783 11 1 0 -1.995703 -2.116907 0.629634 12 1 0 -1.995710 2.661035 0.629656 13 6 0 -2.091966 -0.505407 2.117121 14 1 0 -2.997155 -0.899893 2.589154 15 1 0 -1.238617 -0.898518 2.678428 16 6 0 -2.091967 1.049522 2.117128 17 1 0 -2.997158 1.444002 2.589164 18 1 0 -1.238620 1.442631 2.678439 19 8 0 -4.501830 -0.874735 0.476104 20 8 0 -4.501835 1.418853 0.476113 21 6 0 -5.125347 0.272056 1.015507 22 1 0 -6.185715 0.272055 0.731086 23 1 0 -5.046012 0.272052 2.115703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514534 0.000000 3 C 2.400922 2.590959 0.000000 4 C 1.339509 2.400922 1.514534 0.000000 5 H 1.086872 2.281477 3.437446 2.144547 0.000000 6 H 2.144546 3.437446 2.281477 1.086872 2.551524 7 C 2.455988 1.550875 2.535114 2.847984 3.303026 8 H 2.741162 2.176359 3.296160 3.268360 3.322555 9 C 2.847985 2.535116 1.550872 2.455986 3.856211 10 H 3.268360 3.296162 2.176355 2.741160 4.132099 11 H 3.342290 3.684603 1.094004 2.184217 4.300046 12 H 2.184217 1.094004 3.684603 3.342290 2.509852 13 C 2.872337 2.538581 1.554231 2.483441 3.874542 14 H 3.862524 3.285001 2.172164 3.432116 4.899094 15 H 3.282867 3.284918 2.173677 2.764277 4.137467 16 C 2.483441 1.554231 2.538581 2.872337 3.323347 17 H 3.432116 2.172164 3.285001 3.862523 4.245070 18 H 2.764277 2.173677 3.284919 3.282867 3.338433 19 O 4.144728 3.487120 2.493472 3.755860 5.184025 20 O 3.755861 2.493475 3.487118 4.144728 4.584973 21 C 4.487063 3.384945 3.384943 4.487062 5.466889 22 H 5.469435 4.364024 4.364022 5.469434 6.413030 23 H 4.786698 3.602515 3.602514 4.786698 5.784194 6 7 8 9 10 6 H 0.000000 7 C 3.856210 0.000000 8 H 4.132098 1.094741 0.000000 9 C 3.303024 1.552167 2.206728 0.000000 10 H 3.322552 2.206728 2.365204 1.094741 0.000000 11 H 2.509852 3.489292 4.177690 2.181512 2.480380 12 H 4.300045 2.181516 2.480384 3.489294 4.177692 13 C 3.323347 2.963274 3.971648 2.523387 3.477967 14 H 4.245070 3.347328 4.414877 2.750725 3.734615 15 H 3.338433 3.962737 4.913704 3.474108 4.313604 16 C 3.874542 2.523389 3.477969 2.963275 3.971648 17 H 4.899094 2.750727 3.734617 3.347329 4.414878 18 H 4.137467 3.474110 4.313607 3.962737 4.913705 19 O 4.584971 2.366141 3.096954 1.427792 2.041157 20 O 5.184024 1.427792 2.041157 2.366141 3.096954 21 C 5.466888 2.318810 3.089116 2.318810 3.089116 22 H 6.413029 3.145589 3.673934 3.145589 3.673934 23 H 5.784193 2.965928 3.898448 2.965928 3.898448 11 12 13 14 15 11 H 0.000000 12 H 4.777942 0.000000 13 C 2.195180 3.499739 0.000000 14 H 2.514706 4.186017 1.094442 0.000000 15 H 2.501041 4.176252 1.094443 1.760803 0.000000 16 C 3.499739 2.195180 1.554929 2.200544 2.199574 17 H 4.186017 2.514706 2.200544 2.343895 2.930500 18 H 4.176252 2.501041 2.199574 2.930500 2.341149 19 O 2.801292 4.336575 2.938841 2.594159 3.936922 20 O 4.336573 2.801296 3.493302 3.479309 4.568259 21 C 3.956098 3.956101 3.319549 2.894656 4.386595 22 H 4.824275 4.824278 4.391392 3.872052 5.443910 23 H 4.149688 4.149690 3.054641 2.407369 4.022828 16 17 18 19 20 16 C 0.000000 17 H 1.094442 0.000000 18 H 1.094443 1.760803 0.000000 19 O 3.493302 3.479310 4.568260 0.000000 20 O 2.938843 2.594161 3.936925 2.293588 0.000000 21 C 3.319551 2.894658 4.386597 1.412394 1.412394 22 H 4.391393 3.872055 5.443912 2.053195 2.053195 23 H 3.054643 2.407371 4.022829 2.073533 2.073533 21 22 23 21 C 0.000000 22 H 1.097850 0.000000 23 H 1.103053 1.793345 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.020691 0.669753 -0.671701 2 6 0 0.799961 1.295480 -0.029754 3 6 0 0.799958 -1.295479 -0.029753 4 6 0 2.020690 -0.669756 -0.671700 5 1 0 2.826508 1.275759 -1.077542 6 1 0 2.826505 -1.275765 -1.077540 7 6 0 -0.428431 0.776083 -0.821268 8 1 0 -0.406626 1.182600 -1.837499 9 6 0 -0.428431 -0.776084 -0.821266 10 1 0 -0.406627 -1.182604 -1.837496 11 1 0 0.823720 -2.388971 -0.053341 12 1 0 0.823725 2.388971 -0.053344 13 6 0 0.706253 -0.777463 1.432613 14 1 0 -0.205578 -1.171945 1.891688 15 1 0 1.551507 -1.170574 2.006037 16 6 0 0.706255 0.777466 1.432612 17 1 0 -0.205575 1.171950 1.891687 18 1 0 1.551510 1.170575 2.006036 19 8 0 -1.679959 -1.146794 -0.242610 20 8 0 -1.679959 1.146794 -0.242613 21 6 0 -2.311104 0.000001 0.287838 22 1 0 -3.367307 0.000001 -0.011678 23 1 0 -2.247470 0.000002 1.389054 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0157702 1.1785561 1.0786684 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 676.6432840967 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= 7.21D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_2\IRC calcs\exo\E2_exo_IRCTSE_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 -0.000882 0.000000 Ang= 0.10 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) = -500.584824706 A.U. after 8 cycles NFock= 8 Conv=0.36D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000103379 -0.000010246 -0.000077991 2 6 0.000220693 -0.000026228 0.000199271 3 6 0.000221497 0.000025793 0.000199907 4 6 -0.000103167 0.000010221 -0.000077986 5 1 -0.000012832 0.000015855 -0.000016995 6 1 -0.000012843 -0.000015871 -0.000017006 7 6 -0.000013595 0.000728181 -0.000074514 8 1 0.000008575 0.000060413 0.000110564 9 6 -0.000014285 -0.000727687 -0.000075124 10 1 0.000008465 -0.000060345 0.000110464 11 1 -0.000024639 -0.000034976 0.000035286 12 1 -0.000024757 0.000034923 0.000035215 13 6 -0.000196088 0.000447172 -0.000217632 14 1 -0.000008566 -0.000417810 0.000187189 15 1 -0.000016107 -0.000004617 0.000018788 16 6 -0.000196252 -0.000447187 -0.000217727 17 1 -0.000008560 0.000417822 0.000187212 18 1 -0.000016113 0.000004605 0.000018784 19 8 0.000043468 0.000018444 -0.000220059 20 8 0.000043624 -0.000018443 -0.000220088 21 6 -0.000549719 -0.000000036 0.000478517 22 1 0.000134818 0.000000002 -0.000084832 23 1 0.000619761 0.000000017 -0.000281244 ------------------------------------------------------------------- Cartesian Forces: Max 0.000728181 RMS 0.000223175 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000573278 RMS 0.000078528 Search for a local minimum. Step number 13 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 DE= -1.58D-05 DEPred=-1.29D-05 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 3.21D-02 DXNew= 2.4823D+00 9.6227D-02 Trust test= 1.22D+00 RLast= 3.21D-02 DXMaxT set to 1.48D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00929 0.01059 0.01640 0.01765 0.02085 Eigenvalues --- 0.02106 0.02268 0.02632 0.02842 0.03089 Eigenvalues --- 0.03504 0.03687 0.03976 0.04403 0.04790 Eigenvalues --- 0.05054 0.05080 0.05282 0.05534 0.05540 Eigenvalues --- 0.05652 0.05967 0.06359 0.06468 0.06662 Eigenvalues --- 0.07077 0.07259 0.07467 0.07485 0.07994 Eigenvalues --- 0.08598 0.09704 0.10114 0.11792 0.13275 Eigenvalues --- 0.14416 0.15221 0.15996 0.18516 0.21030 Eigenvalues --- 0.22696 0.24673 0.25186 0.26817 0.29999 Eigenvalues --- 0.31228 0.31867 0.32586 0.32786 0.33342 Eigenvalues --- 0.33754 0.34861 0.34961 0.35356 0.35370 Eigenvalues --- 0.36240 0.36590 0.36801 0.37971 0.38831 Eigenvalues --- 0.40148 0.43098 0.46708 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 RFO step: Lambda=-3.42330631D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.35768 -0.28620 -0.12087 0.04939 Iteration 1 RMS(Cart)= 0.00158905 RMS(Int)= 0.00000566 Iteration 2 RMS(Cart)= 0.00000360 RMS(Int)= 0.00000473 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000473 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86205 -0.00004 0.00014 0.00036 0.00050 2.86255 R2 2.53131 0.00004 -0.00038 0.00018 -0.00020 2.53110 R3 2.05389 0.00001 -0.00001 0.00003 0.00002 2.05391 R4 2.93073 -0.00004 -0.00015 -0.00003 -0.00019 2.93054 R5 2.06737 0.00003 -0.00012 0.00010 -0.00002 2.06735 R6 2.93707 -0.00002 -0.00068 0.00018 -0.00050 2.93657 R7 2.86205 -0.00004 0.00014 0.00036 0.00050 2.86255 R8 2.93072 -0.00004 -0.00015 -0.00002 -0.00017 2.93055 R9 2.06737 0.00003 -0.00012 0.00011 -0.00002 2.06735 R10 2.93707 -0.00002 -0.00068 0.00018 -0.00050 2.93657 R11 2.05389 0.00001 -0.00001 0.00003 0.00002 2.05391 R12 2.06876 -0.00008 -0.00035 -0.00001 -0.00037 2.06839 R13 2.93317 0.00057 -0.00102 0.00260 0.00159 2.93476 R14 2.69814 -0.00012 0.00031 -0.00043 -0.00012 2.69802 R15 2.06876 -0.00008 -0.00035 -0.00001 -0.00037 2.06839 R16 2.69814 -0.00012 0.00031 -0.00043 -0.00011 2.69802 R17 2.06819 0.00010 0.00026 0.00015 0.00041 2.06860 R18 2.06820 0.00000 0.00014 0.00003 0.00017 2.06837 R19 2.93839 -0.00004 -0.00041 0.00002 -0.00039 2.93800 R20 4.54927 -0.00002 0.00084 -0.00370 -0.00286 4.54641 R21 2.06819 0.00010 0.00026 0.00015 0.00041 2.06860 R22 2.06820 0.00000 0.00014 0.00003 0.00017 2.06837 R23 4.54927 -0.00002 0.00084 -0.00370 -0.00286 4.54641 R24 2.66904 0.00011 0.00049 0.00013 0.00061 2.66965 R25 2.66904 0.00011 0.00048 0.00013 0.00061 2.66965 R26 2.07464 -0.00011 -0.00042 -0.00008 -0.00050 2.07414 R27 2.08447 -0.00015 -0.00049 0.00029 -0.00019 2.08428 A1 1.99670 0.00003 -0.00019 0.00010 -0.00008 1.99662 A2 2.12409 -0.00003 0.00002 -0.00056 -0.00056 2.12353 A3 2.16225 0.00000 0.00014 0.00045 0.00058 2.16283 A4 1.85847 -0.00009 -0.00018 -0.00056 -0.00074 1.85773 A5 1.96742 0.00003 0.00017 -0.00009 0.00008 1.96750 A6 1.88567 0.00005 -0.00052 0.00054 0.00002 1.88570 A7 1.91872 -0.00001 -0.00034 -0.00007 -0.00041 1.91831 A8 1.89740 0.00003 0.00104 0.00004 0.00108 1.89847 A9 1.93343 -0.00001 -0.00013 0.00012 0.00000 1.93342 A10 1.85847 -0.00009 -0.00018 -0.00056 -0.00074 1.85773 A11 1.96742 0.00003 0.00017 -0.00009 0.00008 1.96750 A12 1.88567 0.00005 -0.00052 0.00054 0.00003 1.88570 A13 1.91872 -0.00001 -0.00034 -0.00007 -0.00041 1.91831 A14 1.89740 0.00003 0.00104 0.00004 0.00107 1.89847 A15 1.93343 -0.00001 -0.00013 0.00012 0.00000 1.93342 A16 1.99670 0.00003 -0.00019 0.00010 -0.00008 1.99662 A17 2.16225 0.00000 0.00014 0.00045 0.00058 2.16283 A18 2.12409 -0.00003 0.00002 -0.00056 -0.00056 2.12353 A19 1.91094 -0.00001 -0.00029 -0.00028 -0.00058 1.91037 A20 1.91230 -0.00007 -0.00002 -0.00029 -0.00031 1.91200 A21 1.98284 0.00006 0.00014 0.00069 0.00083 1.98368 A22 1.95125 0.00008 0.00035 0.00034 0.00069 1.95194 A23 1.87262 -0.00001 -0.00045 0.00015 -0.00031 1.87231 A24 1.83344 -0.00005 0.00031 -0.00059 -0.00028 1.83316 A25 1.91230 -0.00007 -0.00002 -0.00029 -0.00031 1.91199 A26 1.91094 -0.00001 -0.00029 -0.00028 -0.00057 1.91037 A27 1.98284 0.00006 0.00014 0.00069 0.00083 1.98368 A28 1.95125 0.00008 0.00035 0.00034 0.00069 1.95194 A29 1.83344 -0.00005 0.00031 -0.00059 -0.00028 1.83316 A30 1.87262 -0.00001 -0.00045 0.00015 -0.00031 1.87231 A31 1.90156 -0.00003 0.00033 -0.00048 -0.00015 1.90141 A32 1.90360 -0.00002 -0.00048 -0.00018 -0.00066 1.90294 A33 1.91059 0.00004 -0.00007 0.00015 0.00009 1.91068 A34 1.86943 -0.00005 -0.00020 -0.00104 -0.00124 1.86819 A35 1.93954 0.00011 0.00070 0.00246 0.00315 1.94269 A36 1.93819 -0.00005 -0.00030 -0.00096 -0.00126 1.93693 A37 2.03042 -0.00022 -0.00223 -0.00358 -0.00580 2.02462 A38 1.91059 0.00004 -0.00007 0.00015 0.00009 1.91068 A39 1.90156 -0.00003 0.00033 -0.00048 -0.00015 1.90141 A40 1.90360 -0.00002 -0.00048 -0.00018 -0.00066 1.90294 A41 1.93954 0.00011 0.00070 0.00246 0.00315 1.94269 A42 1.93819 -0.00005 -0.00030 -0.00096 -0.00126 1.93693 A43 1.86943 -0.00005 -0.00020 -0.00104 -0.00124 1.86819 A44 2.03042 -0.00022 -0.00223 -0.00358 -0.00580 2.02462 A45 1.91038 0.00001 -0.00061 0.00024 -0.00038 1.91000 A46 1.91038 0.00001 -0.00061 0.00024 -0.00038 1.91000 A47 1.89497 0.00006 -0.00003 -0.00057 -0.00060 1.89437 A48 1.90440 -0.00005 -0.00016 -0.00038 -0.00054 1.90385 A49 1.92747 -0.00007 -0.00025 0.00043 0.00018 1.92766 A50 1.90440 -0.00005 -0.00016 -0.00038 -0.00054 1.90385 A51 1.92747 -0.00007 -0.00025 0.00043 0.00018 1.92766 A52 1.90484 0.00017 0.00085 0.00045 0.00129 1.90613 A53 1.01688 0.00012 0.00042 0.00332 0.00374 1.02062 A54 1.83110 0.00017 0.00236 0.00212 0.00448 1.83558 A55 1.83110 0.00017 0.00236 0.00212 0.00448 1.83558 D1 -1.02657 -0.00013 -0.00026 -0.00070 -0.00096 -1.02754 D2 -3.13186 -0.00008 0.00018 -0.00019 -0.00001 -3.13188 D3 1.00903 -0.00011 0.00058 -0.00067 -0.00008 1.00895 D4 2.13217 -0.00006 0.00305 -0.00031 0.00274 2.13490 D5 0.02688 -0.00001 0.00349 0.00020 0.00369 0.03056 D6 -2.11542 -0.00005 0.00390 -0.00028 0.00362 -2.11180 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -3.12402 0.00007 0.00341 0.00040 0.00381 -3.12021 D9 3.12402 -0.00007 -0.00341 -0.00040 -0.00381 3.12021 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -1.17232 0.00001 0.00011 0.00034 0.00046 -1.17185 D12 0.97348 0.00006 0.00035 0.00040 0.00075 0.97423 D13 3.01785 -0.00001 0.00081 -0.00010 0.00071 3.01856 D14 0.96399 -0.00002 0.00001 -0.00015 -0.00014 0.96386 D15 3.10979 0.00003 0.00024 -0.00009 0.00015 3.10994 D16 -1.12903 -0.00003 0.00070 -0.00059 0.00011 -1.12891 D17 3.08311 -0.00002 0.00030 -0.00001 0.00029 3.08340 D18 -1.05428 0.00003 0.00053 0.00004 0.00057 -1.05370 D19 0.99009 -0.00004 0.00099 -0.00046 0.00053 0.99063 D20 -0.95697 0.00010 -0.00060 0.00058 -0.00003 -0.95699 D21 -3.08118 -0.00004 -0.00163 -0.00224 -0.00387 -3.08505 D22 1.16687 0.00005 -0.00132 -0.00062 -0.00194 1.16494 D23 1.05321 0.00004 -0.00056 0.00023 -0.00032 1.05288 D24 -1.07100 -0.00010 -0.00159 -0.00258 -0.00417 -1.07517 D25 -3.10613 -0.00001 -0.00127 -0.00097 -0.00223 -3.10837 D26 -3.11988 0.00004 -0.00039 0.00025 -0.00014 -3.12002 D27 1.03909 -0.00010 -0.00141 -0.00257 -0.00398 1.03511 D28 -0.99604 -0.00001 -0.00110 -0.00095 -0.00205 -0.99809 D29 1.02657 0.00013 0.00027 0.00069 0.00096 1.02753 D30 -2.13217 0.00006 -0.00305 0.00031 -0.00274 -2.13491 D31 3.13186 0.00008 -0.00018 0.00018 0.00001 3.13187 D32 -0.02688 0.00001 -0.00349 -0.00020 -0.00369 -0.03056 D33 -1.00903 0.00011 -0.00058 0.00066 0.00008 -1.00895 D34 2.11542 0.00005 -0.00390 0.00028 -0.00362 2.11180 D35 -0.97348 -0.00006 -0.00035 -0.00040 -0.00075 -0.97423 D36 1.17232 -0.00001 -0.00011 -0.00035 -0.00046 1.17185 D37 -3.01785 0.00001 -0.00081 0.00010 -0.00071 -3.01856 D38 -3.10979 -0.00003 -0.00024 0.00009 -0.00015 -3.10994 D39 -0.96399 0.00002 -0.00001 0.00015 0.00014 -0.96386 D40 1.12903 0.00003 -0.00070 0.00059 -0.00011 1.12891 D41 1.05428 -0.00003 -0.00053 -0.00004 -0.00058 1.05370 D42 -3.08311 0.00002 -0.00030 0.00001 -0.00029 -3.08340 D43 -0.99009 0.00004 -0.00099 0.00045 -0.00054 -0.99063 D44 3.08118 0.00004 0.00163 0.00223 0.00387 3.08505 D45 -1.16688 -0.00005 0.00132 0.00062 0.00194 -1.16494 D46 0.95697 -0.00010 0.00060 -0.00058 0.00003 0.95699 D47 1.07100 0.00010 0.00159 0.00258 0.00417 1.07517 D48 3.10613 0.00001 0.00127 0.00097 0.00224 3.10837 D49 -1.05321 -0.00004 0.00056 -0.00023 0.00033 -1.05288 D50 -1.03909 0.00010 0.00141 0.00257 0.00398 -1.03511 D51 0.99604 0.00001 0.00110 0.00095 0.00205 0.99809 D52 3.11988 -0.00004 0.00039 -0.00025 0.00014 3.12002 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -2.12174 0.00001 0.00015 0.00033 0.00048 -2.12126 D55 2.13611 0.00001 0.00034 0.00032 0.00066 2.13678 D56 2.12174 -0.00001 -0.00015 -0.00033 -0.00048 2.12126 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 -2.02533 0.00000 0.00018 0.00000 0.00018 -2.02515 D59 -2.13612 -0.00001 -0.00034 -0.00032 -0.00066 -2.13677 D60 2.02533 0.00000 -0.00018 0.00000 -0.00018 2.02515 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 -1.92639 0.00009 0.00094 0.00279 0.00373 -1.92266 D63 2.24217 0.00008 0.00154 0.00261 0.00415 2.24632 D64 0.16337 0.00001 0.00119 0.00244 0.00364 0.16701 D65 1.92639 -0.00009 -0.00094 -0.00279 -0.00373 1.92266 D66 -0.16337 -0.00001 -0.00119 -0.00244 -0.00364 -0.16701 D67 -2.24217 -0.00008 -0.00154 -0.00261 -0.00415 -2.24632 D68 -1.42025 -0.00007 0.00091 -0.00290 -0.00199 -1.42223 D69 2.80611 0.00000 0.00141 -0.00186 -0.00044 2.80567 D70 0.68629 0.00003 0.00149 -0.00148 0.00002 0.68630 D71 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D72 2.10120 0.00006 0.00082 0.00107 0.00189 2.10309 D73 -2.10289 0.00003 0.00084 0.00073 0.00157 -2.10132 D74 -2.10120 -0.00006 -0.00082 -0.00107 -0.00188 -2.10309 D75 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D76 2.07909 -0.00003 0.00002 -0.00033 -0.00032 2.07878 D77 2.10289 -0.00003 -0.00084 -0.00073 -0.00157 2.10132 D78 -2.07909 0.00003 -0.00002 0.00033 0.00032 -2.07877 D79 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D80 -0.74323 -0.00003 -0.00153 0.00168 0.00015 -0.74309 D81 0.97655 0.00010 -0.00003 0.00354 0.00352 0.98008 D82 1.42025 0.00007 -0.00091 0.00290 0.00198 1.42223 D83 -0.68629 -0.00003 -0.00148 0.00147 -0.00002 -0.68631 D84 -2.80611 0.00000 -0.00141 0.00186 0.00044 -2.80567 D85 0.74323 0.00003 0.00153 -0.00168 -0.00015 0.74309 D86 -0.97655 -0.00010 0.00003 -0.00354 -0.00353 -0.98008 D87 0.27244 0.00003 0.00200 0.00407 0.00607 0.27851 D88 2.34622 -0.00001 0.00170 0.00306 0.00476 2.35098 D89 -1.84322 0.00012 0.00248 0.00364 0.00612 -1.83711 D90 -0.27244 -0.00003 -0.00200 -0.00407 -0.00607 -0.27851 D91 -2.34622 0.00001 -0.00170 -0.00306 -0.00476 -2.35098 D92 1.84322 -0.00012 -0.00248 -0.00364 -0.00612 1.83711 D93 0.52014 -0.00009 -0.00076 -0.00214 -0.00292 0.51722 D94 1.57610 0.00008 0.00040 0.00200 0.00241 1.57850 D95 -1.57610 -0.00008 -0.00040 -0.00199 -0.00241 -1.57850 D96 -0.52014 0.00009 0.00076 0.00215 0.00292 -0.51722 D97 2.61361 -0.00009 -0.00058 -0.00207 -0.00266 2.61095 D98 -2.61361 0.00009 0.00058 0.00207 0.00266 -2.61095 Item Value Threshold Converged? Maximum Force 0.000573 0.000450 NO RMS Force 0.000079 0.000300 YES Maximum Displacement 0.009828 0.001800 NO RMS Displacement 0.001589 0.001200 NO Predicted change in Energy=-7.621867D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.808699 0.941769 -0.005972 2 6 0 -2.020229 1.567482 0.653795 3 6 0 -2.020222 -1.023357 0.653785 4 6 0 -0.808695 -0.397632 -0.005976 5 1 0 -0.007589 1.548305 -0.420276 6 1 0 -0.007582 -1.004161 -0.420286 7 6 0 -3.259103 1.048568 -0.121336 8 1 0 -3.250346 1.455725 -1.137297 9 6 0 -3.259101 -0.504438 -0.121344 10 1 0 -3.250343 -0.911584 -1.137309 11 1 0 -1.996952 -2.116845 0.629945 12 1 0 -1.996963 2.660970 0.629963 13 6 0 -2.092708 -0.505303 2.117061 14 1 0 -2.995971 -0.903085 2.590520 15 1 0 -1.237869 -0.897158 2.677151 16 6 0 -2.092712 1.049417 2.117067 17 1 0 -2.995976 1.447191 2.590530 18 1 0 -1.237874 1.441272 2.677159 19 8 0 -4.503248 -0.874750 0.473117 20 8 0 -4.503251 1.418871 0.473129 21 6 0 -5.124830 0.272057 1.015559 22 1 0 -6.185785 0.272057 0.734364 23 1 0 -5.040811 0.272051 2.115307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514798 0.000000 3 C 2.400996 2.590839 0.000000 4 C 1.339401 2.400997 1.514798 0.000000 5 H 1.086882 2.281384 3.437694 2.144781 0.000000 6 H 2.144781 3.437695 2.281384 1.086882 2.552466 7 C 2.455442 1.550777 2.535451 2.847684 3.303248 8 H 2.739651 2.175704 3.296517 3.267488 3.322372 9 C 2.847682 2.535448 1.550782 2.455444 3.856870 10 H 3.267486 3.296514 2.175709 2.739654 4.132873 11 H 3.342372 3.684478 1.093995 2.184500 4.300447 12 H 2.184500 1.093995 3.684478 3.342372 2.509708 13 C 2.872275 2.538275 1.553966 2.483459 3.873385 14 H 3.863859 3.287352 2.171980 3.432412 4.899452 15 H 3.281004 3.283369 2.173019 2.762768 4.133756 16 C 2.483459 1.553966 2.538275 2.872275 3.321857 17 H 3.432412 2.171980 3.287352 3.863860 4.243304 18 H 2.762768 2.173019 3.283368 3.281002 3.334541 19 O 4.144751 3.487482 2.494022 3.755914 5.184621 20 O 3.755912 2.494018 3.487485 4.144752 4.585401 21 C 4.485647 3.383423 3.383426 4.485648 5.465948 22 H 5.468972 4.363081 4.363085 5.468974 6.413432 23 H 4.781121 3.596954 3.596956 4.781122 5.778523 6 7 8 9 10 6 H 0.000000 7 C 3.856871 0.000000 8 H 4.132875 1.094546 0.000000 9 C 3.303250 1.553006 2.207822 0.000000 10 H 3.322377 2.207822 2.367309 1.094546 0.000000 11 H 2.509709 3.489597 4.178205 2.181126 2.479280 12 H 4.300447 2.181121 2.479273 3.489594 4.178200 13 C 3.321858 2.964020 3.971977 2.524070 3.477946 14 H 4.243305 3.351470 4.418745 2.753609 3.736507 15 H 3.334542 3.962672 4.912854 3.474361 4.312814 16 C 3.873385 2.524067 3.477943 2.964019 3.971976 17 H 4.899453 2.753607 3.736505 3.351470 4.418745 18 H 4.133754 3.474357 4.312810 3.962671 4.912854 19 O 4.585404 2.366522 3.097469 1.427731 2.040736 20 O 5.184623 1.427731 2.040736 2.366522 3.097469 21 C 5.465950 2.318715 3.090235 2.318715 3.090235 22 H 6.413434 3.146531 3.677090 3.146531 3.677090 23 H 5.778524 2.963112 3.896959 2.963112 3.896959 11 12 13 14 15 11 H 0.000000 12 H 4.777815 0.000000 13 C 2.194937 3.499416 0.000000 14 H 2.512988 4.188590 1.094659 0.000000 15 H 2.500979 4.174624 1.094533 1.760245 0.000000 16 C 3.499416 2.194937 1.554721 2.202793 2.198547 17 H 4.188591 2.512988 2.202794 2.350276 2.931624 18 H 4.174623 2.500978 2.198547 2.931624 2.338430 19 O 2.801592 4.336748 2.941045 2.599246 3.939666 20 O 4.336751 2.801587 3.495093 3.485214 4.569948 21 C 3.954640 3.954636 3.318337 2.897154 4.385935 22 H 4.823285 4.823281 4.389694 3.873136 5.442734 23 H 4.144660 4.144658 3.048868 2.405856 4.018095 16 17 18 19 20 16 C 0.000000 17 H 1.094659 0.000000 18 H 1.094533 1.760245 0.000000 19 O 3.495093 3.485214 4.569948 0.000000 20 O 2.941041 2.599243 3.939662 2.293621 0.000000 21 C 3.318335 2.897153 4.385933 1.412718 1.412719 22 H 4.389692 3.873135 5.442733 2.052887 2.052887 23 H 3.048867 2.405856 4.018095 2.073865 2.073865 21 22 23 21 C 0.000000 22 H 1.097586 0.000000 23 H 1.102953 1.793870 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.019702 0.669702 -0.673043 2 6 0 0.799435 1.295419 -0.029585 3 6 0 0.799439 -1.295420 -0.029585 4 6 0 2.019704 -0.669699 -0.673043 5 1 0 2.826296 1.276236 -1.076570 6 1 0 2.826300 -1.276230 -1.076571 7 6 0 -0.428935 0.776504 -0.821257 8 1 0 -0.406554 1.183657 -1.837011 9 6 0 -0.428934 -0.776502 -0.821259 10 1 0 -0.406553 -1.183652 -1.837015 11 1 0 0.823025 -2.388908 -0.053107 12 1 0 0.823019 2.388907 -0.053106 13 6 0 0.707337 -0.777361 1.432585 14 1 0 -0.202194 -1.175140 1.893890 15 1 0 1.554589 -1.169215 2.004090 16 6 0 0.707335 0.777359 1.432586 17 1 0 -0.202196 1.175136 1.893892 18 1 0 1.554586 1.169215 2.004089 19 8 0 -1.680942 -1.146811 -0.243534 20 8 0 -1.680942 1.146810 -0.243530 21 6 0 -2.309741 -0.000002 0.290520 22 1 0 -3.366829 -0.000001 -0.004877 23 1 0 -2.240476 -0.000003 1.391296 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0150007 1.1785289 1.0787602 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 676.6088455897 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= 7.22D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_2\IRC calcs\exo\E2_exo_IRCTSE_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 -0.000296 -0.000001 Ang= -0.03 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) = -500.584835757 A.U. after 8 cycles NFock= 8 Conv=0.31D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000067582 0.000174532 0.000157695 2 6 0.000240935 -0.000051283 -0.000072799 3 6 0.000239657 0.000051943 -0.000073724 4 6 -0.000067868 -0.000174467 0.000157657 5 1 -0.000036505 -0.000032115 -0.000121585 6 1 -0.000036482 0.000032130 -0.000121564 7 6 -0.000034771 0.000373446 0.000046943 8 1 -0.000021934 0.000027787 -0.000015087 9 6 -0.000033713 -0.000374203 0.000047864 10 1 -0.000021754 -0.000027903 -0.000014929 11 1 0.000018747 -0.000043860 0.000044875 12 1 0.000018926 0.000043943 0.000044998 13 6 -0.000157485 0.000210586 -0.000040357 14 1 -0.000038824 -0.000109635 0.000120358 15 1 -0.000047708 -0.000022690 0.000000620 16 6 -0.000157224 -0.000210546 -0.000040187 17 1 -0.000038846 0.000109586 0.000120312 18 1 -0.000047703 0.000022704 0.000000620 19 8 -0.000036543 0.000135729 -0.000083055 20 8 -0.000036774 -0.000135717 -0.000083000 21 6 -0.000208799 0.000000045 0.000192334 22 1 0.000022275 -0.000000005 -0.000009541 23 1 0.000549975 -0.000000008 -0.000258448 ------------------------------------------------------------------- Cartesian Forces: Max 0.000549975 RMS 0.000136749 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000246864 RMS 0.000049254 Search for a local minimum. Step number 14 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 DE= -1.11D-05 DEPred=-7.62D-06 R= 1.45D+00 TightC=F SS= 1.41D+00 RLast= 2.79D-02 DXNew= 2.4823D+00 8.3774D-02 Trust test= 1.45D+00 RLast= 2.79D-02 DXMaxT set to 1.48D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00681 0.01061 0.01442 0.01767 0.02068 Eigenvalues --- 0.02106 0.02273 0.02634 0.02941 0.03245 Eigenvalues --- 0.03502 0.03932 0.03978 0.04404 0.04773 Eigenvalues --- 0.05046 0.05078 0.05244 0.05534 0.05551 Eigenvalues --- 0.05587 0.05649 0.06359 0.06468 0.06566 Eigenvalues --- 0.07075 0.07227 0.07467 0.07534 0.07988 Eigenvalues --- 0.08628 0.08762 0.10155 0.11790 0.13347 Eigenvalues --- 0.14424 0.15413 0.15994 0.18516 0.20900 Eigenvalues --- 0.22264 0.24147 0.25202 0.26827 0.30137 Eigenvalues --- 0.31493 0.31915 0.32586 0.32775 0.33142 Eigenvalues --- 0.33868 0.34861 0.34959 0.35356 0.35375 Eigenvalues --- 0.36605 0.36801 0.37770 0.38134 0.38825 Eigenvalues --- 0.40146 0.43285 0.47864 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-1.79175012D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.83818 -0.83373 -0.05356 0.04732 0.00179 Iteration 1 RMS(Cart)= 0.00194943 RMS(Int)= 0.00001018 Iteration 2 RMS(Cart)= 0.00000643 RMS(Int)= 0.00000855 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000855 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86255 -0.00010 0.00014 -0.00034 -0.00020 2.86235 R2 2.53110 0.00013 -0.00005 0.00010 0.00005 2.53115 R3 2.05391 0.00000 0.00003 -0.00002 0.00000 2.05391 R4 2.93054 0.00004 0.00022 0.00000 0.00022 2.93077 R5 2.06735 0.00004 -0.00001 0.00005 0.00004 2.06740 R6 2.93657 0.00007 -0.00059 0.00006 -0.00054 2.93603 R7 2.86255 -0.00010 0.00014 -0.00034 -0.00020 2.86235 R8 2.93055 0.00004 0.00023 -0.00005 0.00019 2.93074 R9 2.06735 0.00004 -0.00001 0.00005 0.00004 2.06740 R10 2.93657 0.00007 -0.00059 0.00006 -0.00054 2.93603 R11 2.05391 0.00000 0.00003 -0.00002 0.00000 2.05391 R12 2.06839 0.00002 -0.00040 0.00002 -0.00038 2.06801 R13 2.93476 0.00025 0.00173 -0.00021 0.00152 2.93628 R14 2.69802 -0.00007 -0.00006 -0.00006 -0.00012 2.69790 R15 2.06839 0.00002 -0.00040 0.00002 -0.00038 2.06801 R16 2.69802 -0.00007 -0.00006 -0.00006 -0.00012 2.69790 R17 2.06860 0.00000 0.00038 0.00003 0.00039 2.06900 R18 2.06837 -0.00003 0.00017 0.00000 0.00018 2.06854 R19 2.93800 -0.00002 -0.00055 -0.00018 -0.00075 2.93725 R20 4.54641 -0.00010 -0.00278 -0.00684 -0.00962 4.53679 R21 2.06860 0.00000 0.00038 0.00003 0.00039 2.06900 R22 2.06837 -0.00003 0.00017 0.00000 0.00018 2.06854 R23 4.54641 -0.00010 -0.00279 -0.00683 -0.00961 4.53680 R24 2.66965 -0.00005 0.00069 -0.00015 0.00055 2.67020 R25 2.66965 -0.00005 0.00069 -0.00015 0.00055 2.67020 R26 2.07414 -0.00002 -0.00050 -0.00009 -0.00059 2.07355 R27 2.08428 -0.00016 -0.00017 -0.00054 -0.00071 2.08357 A1 1.99662 0.00002 -0.00009 -0.00002 -0.00011 1.99651 A2 2.12353 0.00004 -0.00031 0.00035 0.00005 2.12358 A3 2.16283 -0.00005 0.00034 -0.00029 0.00006 2.16289 A4 1.85773 -0.00003 -0.00070 -0.00008 -0.00078 1.85695 A5 1.96750 0.00001 0.00008 0.00001 0.00009 1.96759 A6 1.88570 0.00004 0.00038 0.00002 0.00041 1.88611 A7 1.91831 0.00001 -0.00015 -0.00005 -0.00020 1.91811 A8 1.89847 -0.00002 0.00078 0.00011 0.00088 1.89935 A9 1.93342 -0.00001 -0.00035 -0.00001 -0.00036 1.93306 A10 1.85773 -0.00003 -0.00070 -0.00007 -0.00077 1.85696 A11 1.96750 0.00001 0.00008 0.00000 0.00009 1.96758 A12 1.88570 0.00004 0.00038 0.00002 0.00041 1.88611 A13 1.91831 0.00001 -0.00015 -0.00006 -0.00021 1.91811 A14 1.89847 -0.00002 0.00078 0.00012 0.00089 1.89936 A15 1.93342 -0.00001 -0.00035 -0.00001 -0.00036 1.93306 A16 1.99662 0.00002 -0.00009 -0.00002 -0.00011 1.99651 A17 2.16283 -0.00005 0.00034 -0.00029 0.00006 2.16289 A18 2.12353 0.00004 -0.00031 0.00034 0.00005 2.12358 A19 1.91037 0.00001 -0.00010 -0.00007 -0.00017 1.91019 A20 1.91200 -0.00003 -0.00042 -0.00001 -0.00043 1.91157 A21 1.98368 0.00005 0.00074 0.00039 0.00114 1.98481 A22 1.95194 0.00002 0.00032 -0.00012 0.00019 1.95213 A23 1.87231 -0.00001 -0.00027 -0.00018 -0.00044 1.87187 A24 1.83316 -0.00004 -0.00025 -0.00001 -0.00026 1.83290 A25 1.91199 -0.00003 -0.00042 -0.00001 -0.00042 1.91157 A26 1.91037 0.00001 -0.00010 -0.00007 -0.00018 1.91019 A27 1.98368 0.00005 0.00074 0.00039 0.00114 1.98481 A28 1.95194 0.00002 0.00032 -0.00012 0.00020 1.95213 A29 1.83316 -0.00004 -0.00025 -0.00001 -0.00026 1.83290 A30 1.87231 -0.00001 -0.00027 -0.00018 -0.00044 1.87187 A31 1.90141 0.00000 -0.00065 0.00074 0.00007 1.90148 A32 1.90294 -0.00001 -0.00041 -0.00034 -0.00075 1.90219 A33 1.91068 0.00002 0.00010 -0.00003 0.00008 1.91076 A34 1.86819 -0.00003 -0.00092 -0.00062 -0.00154 1.86666 A35 1.94269 0.00004 0.00269 0.00035 0.00304 1.94573 A36 1.93693 -0.00002 -0.00088 -0.00010 -0.00099 1.93595 A37 2.02462 -0.00012 -0.00427 -0.00210 -0.00636 2.01826 A38 1.91068 0.00002 0.00010 -0.00003 0.00007 1.91076 A39 1.90141 0.00000 -0.00065 0.00074 0.00007 1.90148 A40 1.90294 -0.00001 -0.00041 -0.00034 -0.00075 1.90219 A41 1.94269 0.00004 0.00270 0.00034 0.00304 1.94573 A42 1.93693 -0.00002 -0.00088 -0.00010 -0.00098 1.93595 A43 1.86819 -0.00003 -0.00092 -0.00062 -0.00153 1.86666 A44 2.02462 -0.00012 -0.00427 -0.00210 -0.00636 2.01826 A45 1.91000 0.00001 -0.00028 -0.00056 -0.00085 1.90915 A46 1.91000 0.00001 -0.00028 -0.00056 -0.00085 1.90915 A47 1.89437 0.00005 -0.00047 -0.00004 -0.00052 1.89385 A48 1.90385 -0.00001 -0.00056 0.00016 -0.00040 1.90346 A49 1.92766 -0.00005 0.00014 -0.00015 0.00000 1.92766 A50 1.90385 -0.00001 -0.00056 0.00016 -0.00040 1.90346 A51 1.92766 -0.00005 0.00014 -0.00014 0.00000 1.92766 A52 1.90613 0.00007 0.00127 0.00002 0.00128 1.90741 A53 1.02062 0.00006 0.00323 0.00198 0.00522 1.02584 A54 1.83558 0.00015 0.00328 0.00343 0.00669 1.84226 A55 1.83558 0.00015 0.00328 0.00343 0.00669 1.84227 D1 -1.02754 -0.00005 -0.00108 -0.00007 -0.00115 -1.02868 D2 -3.13188 -0.00004 -0.00047 0.00004 -0.00044 -3.13231 D3 1.00895 -0.00007 -0.00035 0.00003 -0.00032 1.00863 D4 2.13490 -0.00006 0.00082 -0.00180 -0.00098 2.13393 D5 0.03056 -0.00006 0.00143 -0.00169 -0.00027 0.03030 D6 -2.11180 -0.00008 0.00155 -0.00170 -0.00015 -2.11195 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -3.12021 -0.00002 0.00196 -0.00178 0.00018 -3.12003 D9 3.12021 0.00002 -0.00196 0.00178 -0.00018 3.12003 D10 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 D11 -1.17185 0.00000 0.00075 0.00029 0.00103 -1.17083 D12 0.97423 0.00002 0.00080 0.00008 0.00088 0.97511 D13 3.01856 -0.00003 0.00067 0.00030 0.00097 3.01953 D14 0.96386 0.00000 0.00032 0.00022 0.00054 0.96440 D15 3.10994 0.00001 0.00038 0.00001 0.00039 3.11033 D16 -1.12891 -0.00003 0.00025 0.00023 0.00048 -1.12844 D17 3.08340 -0.00002 0.00028 0.00024 0.00052 3.08392 D18 -1.05370 -0.00001 0.00034 0.00004 0.00037 -1.05333 D19 0.99063 -0.00005 0.00021 0.00026 0.00046 0.99109 D20 -0.95699 0.00006 0.00021 -0.00003 0.00018 -0.95681 D21 -3.08505 0.00000 -0.00277 -0.00089 -0.00366 -3.08871 D22 1.16494 0.00004 -0.00107 -0.00038 -0.00145 1.16349 D23 1.05288 0.00003 -0.00002 -0.00005 -0.00006 1.05282 D24 -1.07517 -0.00003 -0.00299 -0.00092 -0.00390 -1.07907 D25 -3.10837 0.00001 -0.00129 -0.00040 -0.00169 -3.11006 D26 -3.12002 0.00002 0.00008 -0.00004 0.00003 -3.11999 D27 1.03511 -0.00004 -0.00289 -0.00091 -0.00381 1.03130 D28 -0.99809 0.00000 -0.00120 -0.00039 -0.00160 -0.99969 D29 1.02753 0.00005 0.00108 0.00009 0.00116 1.02869 D30 -2.13491 0.00006 -0.00082 0.00181 0.00098 -2.13392 D31 3.13187 0.00004 0.00047 -0.00003 0.00045 3.13232 D32 -0.03056 0.00006 -0.00143 0.00169 0.00027 -0.03030 D33 -1.00895 0.00007 0.00035 -0.00003 0.00033 -1.00862 D34 2.11180 0.00008 -0.00155 0.00170 0.00015 2.11195 D35 -0.97423 -0.00002 -0.00080 -0.00008 -0.00088 -0.97511 D36 1.17185 0.00000 -0.00075 -0.00028 -0.00103 1.17083 D37 -3.01856 0.00003 -0.00067 -0.00030 -0.00097 -3.01953 D38 -3.10994 -0.00001 -0.00038 -0.00001 -0.00038 -3.11033 D39 -0.96386 0.00000 -0.00032 -0.00021 -0.00053 -0.96439 D40 1.12891 0.00003 -0.00025 -0.00023 -0.00048 1.12844 D41 1.05370 0.00001 -0.00034 -0.00003 -0.00037 1.05333 D42 -3.08340 0.00002 -0.00028 -0.00023 -0.00052 -3.08392 D43 -0.99063 0.00005 -0.00021 -0.00025 -0.00046 -0.99109 D44 3.08505 0.00000 0.00277 0.00090 0.00366 3.08871 D45 -1.16494 -0.00004 0.00107 0.00038 0.00145 -1.16349 D46 0.95699 -0.00006 -0.00020 0.00002 -0.00018 0.95681 D47 1.07517 0.00003 0.00299 0.00091 0.00390 1.07907 D48 3.10837 -0.00001 0.00130 0.00039 0.00169 3.11006 D49 -1.05288 -0.00003 0.00002 0.00004 0.00005 -1.05283 D50 -1.03511 0.00004 0.00289 0.00091 0.00381 -1.03130 D51 0.99809 0.00000 0.00120 0.00039 0.00160 0.99969 D52 3.12002 -0.00002 -0.00008 0.00004 -0.00004 3.11999 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -2.12126 -0.00001 0.00021 0.00018 0.00039 -2.12087 D55 2.13678 0.00002 0.00051 0.00045 0.00097 2.13774 D56 2.12126 0.00001 -0.00021 -0.00018 -0.00039 2.12087 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 -2.02515 0.00002 0.00031 0.00028 0.00058 -2.02457 D59 -2.13677 -0.00002 -0.00051 -0.00046 -0.00097 -2.13775 D60 2.02515 -0.00002 -0.00031 -0.00028 -0.00058 2.02457 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 -1.92266 0.00004 0.00313 0.00199 0.00513 -1.91754 D63 2.24632 0.00001 0.00299 0.00196 0.00494 2.25126 D64 0.16701 0.00001 0.00288 0.00219 0.00507 0.17207 D65 1.92266 -0.00004 -0.00313 -0.00199 -0.00512 1.91754 D66 -0.16701 -0.00001 -0.00288 -0.00219 -0.00507 -0.17207 D67 -2.24632 -0.00001 -0.00299 -0.00196 -0.00494 -2.25126 D68 -1.42223 -0.00001 -0.00227 -0.00018 -0.00244 -1.42467 D69 2.80567 0.00002 -0.00094 0.00017 -0.00075 2.80492 D70 0.68630 0.00004 -0.00088 0.00049 -0.00037 0.68594 D71 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D72 2.10309 0.00004 0.00098 0.00112 0.00209 2.10518 D73 -2.10132 0.00001 0.00101 0.00050 0.00150 -2.09982 D74 -2.10309 -0.00004 -0.00097 -0.00113 -0.00210 -2.10518 D75 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 D76 2.07878 -0.00003 0.00003 -0.00062 -0.00059 2.07819 D77 2.10132 -0.00001 -0.00101 -0.00051 -0.00151 2.09982 D78 -2.07877 0.00003 -0.00003 0.00061 0.00058 -2.07819 D79 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D80 -0.74309 -0.00004 0.00111 -0.00093 0.00016 -0.74292 D81 0.98008 0.00006 0.00368 0.00151 0.00521 0.98529 D82 1.42223 0.00001 0.00227 0.00019 0.00245 1.42468 D83 -0.68631 -0.00004 0.00087 -0.00048 0.00038 -0.68593 D84 -2.80567 -0.00002 0.00093 -0.00016 0.00076 -2.80491 D85 0.74309 0.00004 -0.00111 0.00093 -0.00017 0.74292 D86 -0.98008 -0.00006 -0.00368 -0.00151 -0.00521 -0.98529 D87 0.27851 0.00003 0.00480 0.00371 0.00851 0.28702 D88 2.35098 0.00003 0.00355 0.00397 0.00751 2.35849 D89 -1.83711 0.00008 0.00485 0.00400 0.00884 -1.82826 D90 -0.27851 -0.00003 -0.00480 -0.00371 -0.00851 -0.28702 D91 -2.35098 -0.00003 -0.00355 -0.00397 -0.00751 -2.35849 D92 1.83711 -0.00008 -0.00485 -0.00400 -0.00884 1.82826 D93 0.51722 -0.00006 -0.00241 -0.00170 -0.00415 0.51307 D94 1.57850 0.00006 0.00201 0.00146 0.00350 1.58200 D95 -1.57850 -0.00006 -0.00201 -0.00147 -0.00350 -1.58200 D96 -0.51722 0.00006 0.00241 0.00170 0.00414 -0.51308 D97 2.61095 -0.00006 -0.00221 -0.00159 -0.00382 2.60713 D98 -2.61095 0.00006 0.00221 0.00158 0.00382 -2.60713 Item Value Threshold Converged? Maximum Force 0.000247 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.015924 0.001800 NO RMS Displacement 0.001949 0.001200 NO Predicted change in Energy=-6.080687D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.809606 0.941784 -0.005461 2 6 0 -2.021063 1.567303 0.654375 3 6 0 -2.021065 -1.023170 0.654360 4 6 0 -0.809608 -0.397644 -0.005470 5 1 0 -0.008478 1.548373 -0.419661 6 1 0 -0.008481 -1.004229 -0.419675 7 6 0 -3.259202 1.048969 -0.122553 8 1 0 -3.248726 1.456245 -1.138234 9 6 0 -3.259197 -0.504842 -0.122556 10 1 0 -3.248717 -0.912115 -1.138238 11 1 0 -1.997772 -2.116691 0.631010 12 1 0 -1.997771 2.660825 0.631037 13 6 0 -2.094179 -0.505103 2.117297 14 1 0 -2.995753 -0.906060 2.591774 15 1 0 -1.238348 -0.895989 2.676733 16 6 0 -2.094178 1.049221 2.117307 17 1 0 -2.995754 1.450171 2.591785 18 1 0 -1.238348 1.440100 2.676748 19 8 0 -4.504727 -0.874775 0.469086 20 8 0 -4.504736 1.418891 0.469091 21 6 0 -5.123353 0.272055 1.015607 22 1 0 -6.185415 0.272051 0.739868 23 1 0 -5.032385 0.272052 2.114428 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514690 0.000000 3 C 2.400842 2.590473 0.000000 4 C 1.339428 2.400840 1.514690 0.000000 5 H 1.086884 2.281317 3.437566 2.144842 0.000000 6 H 2.144841 3.437564 2.281317 1.086884 2.552602 7 C 2.454735 1.550895 2.535811 2.847264 3.302255 8 H 2.738093 2.175532 3.296671 3.266398 3.320247 9 C 2.847268 2.535820 1.550881 2.454727 3.856311 10 H 3.266403 3.296682 2.175516 2.738083 4.131525 11 H 3.342320 3.684142 1.094018 2.184482 4.300453 12 H 2.184483 1.094019 3.684142 3.342320 2.509741 13 C 2.872232 2.537786 1.553681 2.483508 3.873380 14 H 3.865152 3.289538 2.171936 3.432695 4.900693 15 H 3.279542 3.281826 2.172283 2.761589 4.132207 16 C 2.483508 1.553681 2.537787 2.872232 3.321973 17 H 3.432694 2.171935 3.289537 3.865151 4.242908 18 H 2.761591 2.172283 3.281828 3.279545 3.333474 19 O 4.144757 3.488075 2.494980 3.755897 5.184378 20 O 3.755904 2.494993 3.488066 4.144753 4.585082 21 C 4.483250 3.381177 3.381168 4.483245 5.463600 22 H 5.468399 4.361974 4.361963 5.468393 6.413116 23 H 4.772246 3.588521 3.588515 4.772243 5.769769 6 7 8 9 10 6 H 0.000000 7 C 3.856306 0.000000 8 H 4.131519 1.094345 0.000000 9 C 3.302245 1.553811 2.208523 0.000000 10 H 3.320233 2.208524 2.368360 1.094345 0.000000 11 H 2.509739 3.490053 4.178634 2.181080 2.479135 12 H 4.300452 2.181097 2.479157 3.490064 4.178648 13 C 3.321972 2.964683 3.972197 2.524719 3.478092 14 H 4.242907 3.355461 4.422380 2.756441 3.738585 15 H 3.333472 3.962665 4.912087 3.474599 4.312290 16 C 3.873379 2.524728 3.478102 2.964686 3.972199 17 H 4.900691 2.756447 3.738593 3.355463 4.422382 18 H 4.132209 3.474611 4.312304 3.962667 4.912089 19 O 4.585073 2.366888 3.097527 1.427668 2.040208 20 O 5.184373 1.427669 2.040208 2.366889 3.097527 21 C 5.463594 2.318202 3.091207 2.318202 3.091208 22 H 6.413108 3.148030 3.681539 3.148030 3.681539 23 H 5.769765 2.958354 3.894041 2.958353 3.894041 11 12 13 14 15 11 H 0.000000 12 H 4.777516 0.000000 13 C 2.194438 3.498766 0.000000 14 H 2.511213 4.190838 1.094865 0.000000 15 H 2.500363 4.172831 1.094626 1.759486 0.000000 16 C 3.498767 2.194438 1.554324 2.204786 2.197554 17 H 4.190837 2.511212 2.204785 2.356232 2.932603 18 H 4.172832 2.500365 2.197555 2.932603 2.336089 19 O 2.802392 4.337225 2.943467 2.604571 3.942510 20 O 4.337214 2.802410 3.497016 3.491162 4.571831 21 C 3.952629 3.952642 3.315658 2.898093 4.383712 22 H 4.822271 4.822287 4.386285 3.871879 5.439599 23 H 4.137088 4.137096 3.039248 2.400766 4.009391 16 17 18 19 20 16 C 0.000000 17 H 1.094865 0.000000 18 H 1.094626 1.759487 0.000000 19 O 3.497018 3.491165 4.571832 0.000000 20 O 2.943478 2.604581 3.942523 2.293666 0.000000 21 C 3.315664 2.898099 4.383718 1.413011 1.413011 22 H 4.386291 3.871887 5.439606 2.052619 2.052619 23 H 3.039252 2.400771 4.009395 2.073833 2.073834 21 22 23 21 C 0.000000 22 H 1.097273 0.000000 23 H 1.102580 1.794128 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.018653 0.669708 -0.673956 2 6 0 0.799126 1.295237 -0.029167 3 6 0 0.799112 -1.295236 -0.029163 4 6 0 2.018644 -0.669720 -0.673955 5 1 0 2.824848 1.276290 -1.078214 6 1 0 2.824834 -1.276312 -1.078210 7 6 0 -0.429307 0.776903 -0.821354 8 1 0 -0.406260 1.184171 -1.836831 9 6 0 -0.429308 -0.776909 -0.821345 10 1 0 -0.406262 -1.184189 -1.836817 11 1 0 0.822687 -2.388757 -0.052214 12 1 0 0.822710 2.388758 -0.052224 13 6 0 0.707901 -0.777158 1.432754 14 1 0 -0.199477 -1.178107 1.896040 15 1 0 1.556742 -1.168043 2.002740 16 6 0 0.707909 0.777166 1.432751 17 1 0 -0.199467 1.178124 1.896034 18 1 0 1.556752 1.168046 2.002738 19 8 0 -1.682067 -1.146831 -0.245160 20 8 0 -1.682065 1.146834 -0.245173 21 6 0 -2.307403 0.000005 0.293654 22 1 0 -3.365972 0.000005 0.004794 23 1 0 -2.230040 0.000011 1.393517 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0140668 1.1786612 1.0791005 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 676.6030519691 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= 7.23D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_2\IRC calcs\exo\E2_exo_IRCTSE_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000002 -0.000268 0.000001 Ang= 0.03 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) = -500.584844956 A.U. after 8 cycles NFock= 8 Conv=0.27D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000028654 0.000118698 0.000202511 2 6 0.000101307 0.000079247 -0.000254755 3 6 0.000105398 -0.000081333 -0.000251764 4 6 0.000029578 -0.000118892 0.000202648 5 1 -0.000040865 -0.000035618 -0.000134954 6 1 -0.000040928 0.000035552 -0.000135028 7 6 -0.000014942 0.000047616 0.000147223 8 1 -0.000019043 0.000050558 -0.000114150 9 6 -0.000018334 -0.000045196 0.000144235 10 1 -0.000019619 -0.000050193 -0.000114669 11 1 0.000038409 -0.000037217 0.000026594 12 1 0.000037838 0.000036935 0.000026205 13 6 -0.000083284 -0.000086494 0.000171458 14 1 -0.000082305 0.000178322 0.000028898 15 1 -0.000060471 -0.000016610 -0.000022391 16 6 -0.000084112 0.000086372 0.000170911 17 1 -0.000082248 -0.000178190 0.000029038 18 1 -0.000060502 0.000016562 -0.000022384 19 8 -0.000088709 0.000279806 0.000017198 20 8 -0.000087954 -0.000279825 0.000017015 21 6 0.000079115 -0.000000167 -0.000098954 22 1 -0.000094081 0.000000015 0.000028863 23 1 0.000457096 0.000000052 -0.000063748 ------------------------------------------------------------------- Cartesian Forces: Max 0.000457096 RMS 0.000119782 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000188873 RMS 0.000048203 Search for a local minimum. Step number 15 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 DE= -9.20D-06 DEPred=-6.08D-06 R= 1.51D+00 TightC=F SS= 1.41D+00 RLast= 3.58D-02 DXNew= 2.4823D+00 1.0731D-01 Trust test= 1.51D+00 RLast= 3.58D-02 DXMaxT set to 1.48D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00392 0.01063 0.01223 0.01769 0.01992 Eigenvalues --- 0.02106 0.02278 0.02636 0.02994 0.03263 Eigenvalues --- 0.03499 0.03979 0.04132 0.04405 0.04834 Eigenvalues --- 0.05033 0.05075 0.05229 0.05480 0.05533 Eigenvalues --- 0.05647 0.05711 0.06359 0.06468 0.06830 Eigenvalues --- 0.07073 0.07266 0.07466 0.07547 0.07979 Eigenvalues --- 0.08675 0.09350 0.10343 0.11787 0.13508 Eigenvalues --- 0.14435 0.15415 0.15994 0.18516 0.20467 Eigenvalues --- 0.22326 0.24341 0.25211 0.26841 0.30119 Eigenvalues --- 0.31513 0.32581 0.32586 0.32763 0.33193 Eigenvalues --- 0.34131 0.34861 0.34956 0.35356 0.35380 Eigenvalues --- 0.36613 0.36801 0.37857 0.38814 0.40144 Eigenvalues --- 0.41506 0.44234 0.48693 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-1.34879941D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.71987 -2.56077 0.70515 0.17206 -0.03631 Iteration 1 RMS(Cart)= 0.00307987 RMS(Int)= 0.00002029 Iteration 2 RMS(Cart)= 0.00001528 RMS(Int)= 0.00001474 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001474 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86235 -0.00002 -0.00063 0.00024 -0.00039 2.86196 R2 2.53115 0.00013 0.00021 -0.00024 -0.00001 2.53114 R3 2.05391 0.00000 -0.00002 0.00003 0.00001 2.05392 R4 2.93077 0.00005 0.00036 -0.00003 0.00032 2.93109 R5 2.06740 0.00004 0.00012 -0.00006 0.00007 2.06746 R6 2.93603 0.00018 -0.00025 0.00029 0.00002 2.93605 R7 2.86235 -0.00002 -0.00063 0.00023 -0.00039 2.86196 R8 2.93074 0.00005 0.00029 0.00022 0.00050 2.93124 R9 2.06740 0.00004 0.00012 -0.00005 0.00007 2.06747 R10 2.93603 0.00018 -0.00025 0.00028 0.00002 2.93605 R11 2.05391 0.00000 -0.00002 0.00003 0.00001 2.05392 R12 2.06801 0.00012 -0.00020 0.00011 -0.00008 2.06793 R13 2.93628 0.00000 0.00117 0.00035 0.00151 2.93778 R14 2.69790 -0.00003 -0.00018 0.00001 -0.00016 2.69774 R15 2.06801 0.00012 -0.00020 0.00012 -0.00008 2.06793 R16 2.69790 -0.00003 -0.00018 0.00001 -0.00016 2.69775 R17 2.06900 -0.00009 0.00022 -0.00003 0.00017 2.06917 R18 2.06854 -0.00005 0.00008 0.00001 0.00010 2.06864 R19 2.93725 0.00006 -0.00079 0.00024 -0.00060 2.93665 R20 4.53679 -0.00016 -0.01428 -0.00842 -0.02268 4.51411 R21 2.06900 -0.00009 0.00022 -0.00003 0.00017 2.06917 R22 2.06854 -0.00005 0.00008 0.00001 0.00010 2.06864 R23 4.53680 -0.00017 -0.01426 -0.00849 -0.02273 4.51407 R24 2.67020 -0.00019 0.00017 -0.00024 -0.00007 2.67013 R25 2.67020 -0.00019 0.00016 -0.00024 -0.00007 2.67013 R26 2.07355 0.00008 -0.00045 0.00007 -0.00038 2.07317 R27 2.08357 -0.00002 -0.00103 0.00044 -0.00056 2.08301 A1 1.99651 0.00001 -0.00002 0.00010 0.00008 1.99659 A2 2.12358 0.00004 0.00047 -0.00012 0.00035 2.12393 A3 2.16289 -0.00005 -0.00039 0.00002 -0.00037 2.16252 A4 1.85695 -0.00001 -0.00081 -0.00009 -0.00089 1.85606 A5 1.96759 0.00001 0.00017 0.00000 0.00017 1.96776 A6 1.88611 0.00002 0.00069 -0.00039 0.00030 1.88640 A7 1.91811 0.00002 -0.00013 0.00026 0.00013 1.91824 A8 1.89935 -0.00005 0.00034 0.00044 0.00077 1.90013 A9 1.93306 0.00000 -0.00027 -0.00019 -0.00046 1.93260 A10 1.85696 -0.00001 -0.00079 -0.00013 -0.00091 1.85604 A11 1.96758 0.00001 0.00017 0.00000 0.00018 1.96776 A12 1.88611 0.00002 0.00069 -0.00039 0.00030 1.88641 A13 1.91811 0.00002 -0.00014 0.00030 0.00016 1.91827 A14 1.89936 -0.00005 0.00035 0.00041 0.00075 1.90011 A15 1.93306 0.00000 -0.00028 -0.00019 -0.00046 1.93260 A16 1.99651 0.00001 -0.00001 0.00008 0.00007 1.99658 A17 2.16289 -0.00005 -0.00039 0.00004 -0.00036 2.16252 A18 2.12358 0.00004 0.00047 -0.00011 0.00035 2.12393 A19 1.91019 0.00000 -0.00018 0.00024 0.00005 1.91024 A20 1.91157 0.00002 -0.00032 0.00002 -0.00030 1.91126 A21 1.98481 0.00003 0.00105 0.00027 0.00133 1.98614 A22 1.95213 -0.00001 0.00022 -0.00003 0.00019 1.95232 A23 1.87187 0.00001 -0.00045 -0.00022 -0.00067 1.87120 A24 1.83290 -0.00006 -0.00029 -0.00030 -0.00060 1.83230 A25 1.91157 0.00002 -0.00031 -0.00001 -0.00032 1.91125 A26 1.91019 0.00000 -0.00019 0.00027 0.00007 1.91026 A27 1.98481 0.00003 0.00105 0.00027 0.00133 1.98614 A28 1.95213 -0.00001 0.00022 -0.00003 0.00019 1.95232 A29 1.83290 -0.00005 -0.00029 -0.00030 -0.00060 1.83230 A30 1.87187 0.00001 -0.00045 -0.00022 -0.00067 1.87120 A31 1.90148 0.00003 0.00069 -0.00001 0.00068 1.90217 A32 1.90219 0.00000 -0.00079 0.00001 -0.00078 1.90141 A33 1.91076 0.00000 0.00011 0.00000 0.00011 1.91087 A34 1.86666 0.00000 -0.00168 0.00016 -0.00150 1.86515 A35 1.94573 -0.00003 0.00225 -0.00013 0.00210 1.94783 A36 1.93595 0.00001 -0.00064 -0.00003 -0.00067 1.93528 A37 2.01826 -0.00001 -0.00584 -0.00076 -0.00660 2.01166 A38 1.91076 0.00000 0.00010 0.00001 0.00012 1.91087 A39 1.90148 0.00003 0.00068 0.00000 0.00069 1.90217 A40 1.90219 0.00000 -0.00079 0.00000 -0.00078 1.90141 A41 1.94573 -0.00003 0.00225 -0.00011 0.00211 1.94784 A42 1.93595 0.00001 -0.00064 -0.00004 -0.00068 1.93527 A43 1.86666 0.00000 -0.00168 0.00015 -0.00151 1.86515 A44 2.01826 -0.00001 -0.00584 -0.00076 -0.00660 2.01166 A45 1.90915 0.00005 -0.00095 -0.00011 -0.00108 1.90806 A46 1.90915 0.00005 -0.00095 -0.00011 -0.00108 1.90807 A47 1.89385 0.00000 -0.00045 -0.00054 -0.00102 1.89283 A48 1.90346 0.00001 -0.00015 -0.00008 -0.00023 1.90323 A49 1.92766 -0.00002 -0.00014 0.00023 0.00011 1.92777 A50 1.90346 0.00001 -0.00015 -0.00008 -0.00023 1.90323 A51 1.92766 -0.00002 -0.00014 0.00022 0.00011 1.92777 A52 1.90741 0.00000 0.00101 0.00023 0.00123 1.90864 A53 1.02584 0.00002 0.00557 0.00204 0.00761 1.03345 A54 1.84226 0.00009 0.00746 0.00279 0.01024 1.85250 A55 1.84227 0.00009 0.00747 0.00277 0.01022 1.85249 D1 -1.02868 0.00003 -0.00096 -0.00006 -0.00102 -1.02970 D2 -3.13231 0.00000 -0.00038 -0.00031 -0.00069 -3.13300 D3 1.00863 -0.00002 -0.00063 0.00021 -0.00043 1.00820 D4 2.13393 -0.00003 -0.00363 -0.00036 -0.00399 2.12994 D5 0.03030 -0.00006 -0.00304 -0.00062 -0.00366 0.02664 D6 -2.11195 -0.00008 -0.00330 -0.00009 -0.00340 -2.11535 D7 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00001 D8 -3.12003 -0.00006 -0.00274 -0.00034 -0.00307 -3.12311 D9 3.12003 0.00006 0.00274 0.00033 0.00307 3.12310 D10 0.00000 0.00000 0.00001 -0.00003 -0.00002 -0.00002 D11 -1.17083 -0.00002 0.00077 -0.00018 0.00059 -1.17024 D12 0.97511 -0.00002 0.00071 -0.00005 0.00066 0.97577 D13 3.01953 -0.00005 0.00078 -0.00025 0.00053 3.02005 D14 0.96440 0.00000 0.00041 -0.00009 0.00032 0.96472 D15 3.11033 0.00000 0.00035 0.00004 0.00039 3.11073 D16 -1.12844 -0.00003 0.00042 -0.00016 0.00026 -1.12818 D17 3.08392 -0.00002 0.00021 0.00011 0.00032 3.08425 D18 -1.05333 -0.00002 0.00015 0.00024 0.00040 -1.05293 D19 0.99109 -0.00005 0.00023 0.00004 0.00026 0.99135 D20 -0.95681 0.00003 0.00051 -0.00014 0.00037 -0.95645 D21 -3.08871 0.00004 -0.00276 0.00000 -0.00274 -3.09145 D22 1.16349 0.00003 -0.00070 -0.00019 -0.00089 1.16260 D23 1.05282 0.00000 0.00011 -0.00023 -0.00012 1.05270 D24 -1.07907 0.00002 -0.00316 -0.00009 -0.00323 -1.08230 D25 -3.11006 0.00001 -0.00110 -0.00028 -0.00137 -3.11144 D26 -3.11999 0.00000 0.00000 0.00025 0.00025 -3.11974 D27 1.03130 0.00001 -0.00326 0.00039 -0.00286 1.02844 D28 -0.99969 0.00001 -0.00121 0.00021 -0.00100 -1.00069 D29 1.02869 -0.00003 0.00099 -0.00003 0.00096 1.02965 D30 -2.13392 0.00003 0.00364 0.00032 0.00396 -2.12997 D31 3.13232 0.00000 0.00039 0.00026 0.00065 3.13297 D32 -0.03030 0.00006 0.00304 0.00061 0.00366 -0.02664 D33 -1.00862 0.00002 0.00064 -0.00024 0.00041 -1.00822 D34 2.11195 0.00008 0.00330 0.00010 0.00341 2.11535 D35 -0.97511 0.00002 -0.00071 0.00004 -0.00067 -0.97578 D36 1.17083 0.00002 -0.00077 0.00017 -0.00060 1.17023 D37 -3.01953 0.00005 -0.00079 0.00026 -0.00052 -3.02005 D38 -3.11033 0.00000 -0.00034 -0.00006 -0.00041 -3.11074 D39 -0.96439 0.00000 -0.00040 0.00007 -0.00034 -0.96473 D40 1.12844 0.00003 -0.00042 0.00016 -0.00026 1.12817 D41 1.05333 0.00002 -0.00014 -0.00028 -0.00042 1.05291 D42 -3.08392 0.00002 -0.00020 -0.00015 -0.00035 -3.08427 D43 -0.99109 0.00005 -0.00022 -0.00006 -0.00028 -0.99137 D44 3.08871 -0.00004 0.00276 -0.00002 0.00273 3.09144 D45 -1.16349 -0.00003 0.00070 0.00018 0.00088 -1.16260 D46 0.95681 -0.00003 -0.00051 0.00015 -0.00036 0.95645 D47 1.07907 -0.00002 0.00315 0.00013 0.00326 1.08232 D48 3.11006 -0.00001 0.00109 0.00032 0.00141 3.11147 D49 -1.05283 0.00000 -0.00013 0.00029 0.00017 -1.05266 D50 -1.03130 -0.00001 0.00327 -0.00040 0.00286 -1.02845 D51 0.99969 -0.00001 0.00121 -0.00020 0.00101 1.00070 D52 3.11999 0.00000 -0.00001 -0.00023 -0.00023 3.11976 D53 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 D54 -2.12087 -0.00001 0.00031 -0.00029 0.00002 -2.12085 D55 2.13774 0.00001 0.00091 0.00015 0.00106 2.13880 D56 2.12087 0.00001 -0.00032 0.00031 -0.00001 2.12086 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 -2.02457 0.00002 0.00060 0.00045 0.00104 -2.02353 D59 -2.13775 -0.00001 -0.00091 -0.00014 -0.00105 -2.13880 D60 2.02457 -0.00002 -0.00060 -0.00045 -0.00104 2.02353 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 -1.91754 0.00000 0.00530 0.00250 0.00780 -1.90974 D63 2.25126 -0.00002 0.00518 0.00219 0.00737 2.25863 D64 0.17207 0.00001 0.00530 0.00248 0.00777 0.17985 D65 1.91754 0.00000 -0.00529 -0.00254 -0.00782 1.90972 D66 -0.17207 -0.00001 -0.00530 -0.00248 -0.00777 -0.17985 D67 -2.25126 0.00002 -0.00518 -0.00218 -0.00737 -2.25863 D68 -1.42467 0.00003 -0.00228 -0.00054 -0.00282 -1.42749 D69 2.80492 0.00002 -0.00080 -0.00064 -0.00144 2.80348 D70 0.68594 0.00003 -0.00026 -0.00064 -0.00089 0.68505 D71 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 D72 2.10518 0.00002 0.00237 -0.00006 0.00231 2.10748 D73 -2.09982 0.00000 0.00131 0.00003 0.00133 -2.09848 D74 -2.10518 -0.00002 -0.00238 0.00010 -0.00228 -2.10746 D75 0.00000 0.00000 -0.00001 0.00003 0.00002 0.00002 D76 2.07819 -0.00002 -0.00107 0.00012 -0.00095 2.07724 D77 2.09982 0.00000 -0.00132 0.00000 -0.00132 2.09850 D78 -2.07819 0.00002 0.00105 -0.00007 0.00099 -2.07720 D79 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00001 D80 -0.74292 -0.00005 -0.00032 0.00012 -0.00023 -0.74316 D81 0.98529 0.00001 0.00531 0.00219 0.00753 0.99282 D82 1.42468 -0.00003 0.00229 0.00051 0.00279 1.42747 D83 -0.68593 -0.00003 0.00028 0.00057 0.00084 -0.68508 D84 -2.80491 -0.00002 0.00081 0.00059 0.00140 -2.80351 D85 0.74292 0.00005 0.00031 -0.00010 0.00025 0.74317 D86 -0.98529 -0.00001 -0.00531 -0.00220 -0.00754 -0.99283 D87 0.28702 0.00003 0.00893 0.00412 0.01305 0.30007 D88 2.35849 0.00005 0.00840 0.00367 0.01206 2.37055 D89 -1.82826 0.00006 0.00947 0.00404 0.01349 -1.81477 D90 -0.28702 -0.00003 -0.00893 -0.00412 -0.01305 -0.30007 D91 -2.35849 -0.00005 -0.00840 -0.00367 -0.01206 -2.37055 D92 1.82826 -0.00006 -0.00947 -0.00404 -0.01349 1.81477 D93 0.51307 -0.00003 -0.00453 -0.00170 -0.00629 0.50679 D94 1.58200 0.00001 0.00378 0.00136 0.00519 1.58719 D95 -1.58200 -0.00001 -0.00379 -0.00132 -0.00516 -1.58717 D96 -0.51308 0.00003 0.00452 0.00173 0.00631 -0.50677 D97 2.60713 -0.00002 -0.00416 -0.00151 -0.00572 2.60140 D98 -2.60713 0.00002 0.00415 0.00155 0.00575 -2.60138 Item Value Threshold Converged? Maximum Force 0.000189 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.027094 0.001800 NO RMS Displacement 0.003081 0.001200 NO Predicted change in Energy=-3.446013D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.810356 0.941772 -0.004015 2 6 0 -2.022034 1.567297 0.654938 3 6 0 -2.021992 -1.023200 0.654949 4 6 0 -0.810329 -0.397651 -0.004004 5 1 0 -0.010048 1.548040 -0.420272 6 1 0 -0.010005 -1.003899 -0.420262 7 6 0 -3.258923 1.049376 -0.124594 8 1 0 -3.246434 1.456843 -1.140128 9 6 0 -3.258935 -0.505232 -0.124620 10 1 0 -3.246452 -0.912663 -1.140169 11 1 0 -1.998445 -2.116768 0.632266 12 1 0 -1.998503 2.660864 0.632254 13 6 0 -2.096807 -0.504954 2.117747 14 1 0 -2.997171 -0.908087 2.592887 15 1 0 -1.240621 -0.895152 2.677218 16 6 0 -2.096829 1.049055 2.117740 17 1 0 -2.997192 1.452175 2.592892 18 1 0 -1.240646 1.439275 2.677199 19 8 0 -4.506380 -0.874312 0.463310 20 8 0 -4.506361 1.418452 0.463348 21 6 0 -5.120045 0.272065 1.016236 22 1 0 -6.184308 0.272078 0.749946 23 1 0 -5.018047 0.272048 2.113790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514484 0.000000 3 C 2.400710 2.590498 0.000000 4 C 1.339422 2.400719 1.514483 0.000000 5 H 1.086888 2.281345 3.437338 2.144631 0.000000 6 H 2.144634 3.437348 2.281346 1.086888 2.551938 7 C 2.453895 1.551067 2.536387 2.846760 3.300194 8 H 2.736882 2.175687 3.297298 3.265660 3.316730 9 C 2.846736 2.536339 1.551144 2.453935 3.854686 10 H 3.265630 3.297244 2.175769 2.736934 4.128877 11 H 3.342315 3.684210 1.094056 2.184450 4.300276 12 H 2.184447 1.094055 3.684209 3.342319 2.510008 13 C 2.872254 2.537642 1.553691 2.483619 3.874388 14 H 3.866269 3.291514 2.172517 3.433171 4.902508 15 H 3.278480 3.280836 2.171753 2.760727 4.132547 16 C 2.483619 1.553692 2.537637 2.872253 3.323424 17 H 3.433175 2.172523 3.291523 3.866277 4.243982 18 H 2.760718 2.171750 3.280820 3.278462 3.334745 19 O 4.144531 3.488575 2.496212 3.755846 5.183194 20 O 3.755810 2.496146 3.488620 4.144551 4.584148 21 C 4.479155 3.377253 3.377302 4.479181 5.459279 22 H 5.467751 4.360177 4.360234 5.467781 6.412408 23 H 4.757971 3.575195 3.575225 4.757987 5.755839 6 7 8 9 10 6 H 0.000000 7 C 3.854714 0.000000 8 H 4.128913 1.094301 0.000000 9 C 3.300245 1.554608 2.209333 0.000000 10 H 3.316802 2.209331 2.369507 1.094302 0.000000 11 H 2.510017 3.490860 4.179659 2.181458 2.479701 12 H 4.300279 2.181370 2.479584 3.490804 4.179589 13 C 3.323428 2.965560 3.972913 2.525619 3.478783 14 H 4.243984 3.359297 4.426107 2.759648 3.741373 15 H 3.334760 3.962939 4.911954 3.475043 4.312321 16 C 3.874391 2.525574 3.478732 2.965548 3.972901 17 H 4.902518 2.759616 3.741334 3.359290 4.426098 18 H 4.132534 3.474984 4.312247 3.962927 4.911942 19 O 4.584198 2.366929 3.097218 1.427585 2.039616 20 O 5.183220 1.427584 2.039614 2.366927 3.097215 21 C 5.459314 2.317213 3.092575 2.317213 3.092574 22 H 6.412450 3.150696 3.688787 3.150696 3.688786 23 H 5.755861 2.951121 3.889773 2.951122 3.889774 11 12 13 14 15 11 H 0.000000 12 H 4.777632 0.000000 13 C 2.194145 3.498393 0.000000 14 H 2.510458 4.192711 1.094957 0.000000 15 H 2.499694 4.171512 1.094677 1.758621 0.000000 16 C 3.498392 2.194143 1.554009 2.206079 2.196827 17 H 4.192720 2.510460 2.206085 2.360262 2.933019 18 H 4.171504 2.499685 2.196821 2.933018 2.334427 19 O 2.803922 4.337679 2.946121 2.610354 3.945504 20 O 4.337737 2.803832 3.498925 3.496480 4.573734 21 C 3.949474 3.949408 3.310143 2.895717 4.378491 22 H 4.820983 4.820904 4.379762 3.866143 5.432940 23 H 4.125452 4.125414 3.022812 2.388764 3.993589 16 17 18 19 20 16 C 0.000000 17 H 1.094957 0.000000 18 H 1.094677 1.758616 0.000000 19 O 3.498916 3.496471 4.573730 0.000000 20 O 2.946067 2.610304 3.945436 2.292764 0.000000 21 C 3.310114 2.895687 4.378460 1.412973 1.412974 22 H 4.379730 3.866107 5.432904 2.052270 2.052271 23 H 3.022792 2.388743 3.993571 2.073652 2.073649 21 22 23 21 C 0.000000 22 H 1.097072 0.000000 23 H 1.102283 1.794501 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.017618 0.669742 -0.674055 2 6 0 0.798654 1.295246 -0.028660 3 6 0 0.798726 -1.295252 -0.028680 4 6 0 2.017661 -0.669680 -0.674059 5 1 0 2.822515 1.276024 -1.081346 6 1 0 2.822588 -1.275914 -1.081366 7 6 0 -0.429452 0.777319 -0.821956 8 1 0 -0.405633 1.184799 -1.837281 9 6 0 -0.429445 -0.777289 -0.822000 10 1 0 -0.405623 -1.184708 -1.837352 11 1 0 0.822538 -2.388819 -0.051111 12 1 0 0.822424 2.388813 -0.051067 13 6 0 0.707582 -0.777024 1.433198 14 1 0 -0.198025 -1.180173 1.898255 15 1 0 1.557474 -1.167219 2.002187 16 6 0 0.707542 0.776985 1.433209 17 1 0 -0.198074 1.180089 1.898288 18 1 0 1.557423 1.167208 2.002195 19 8 0 -1.683370 -1.146390 -0.248035 20 8 0 -1.683379 1.146374 -0.247969 21 6 0 -2.303182 -0.000027 0.298021 22 1 0 -3.364406 -0.000023 0.019869 23 1 0 -2.213441 -0.000056 1.396645 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0128207 1.1790837 1.0798875 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 676.6371820581 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= 7.25D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_2\IRC calcs\exo\E2_exo_IRCTSE_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000010 -0.000205 -0.000007 Ang= -0.02 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -500.584856375 A.U. after 9 cycles NFock= 9 Conv=0.54D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000105828 0.000092148 0.000103891 2 6 -0.000047477 0.000155406 -0.000242363 3 6 -0.000068393 -0.000144491 -0.000258141 4 6 0.000100874 -0.000091403 0.000103343 5 1 -0.000023916 -0.000010236 -0.000067823 6 1 -0.000023659 0.000010688 -0.000067424 7 6 0.000007227 -0.000215961 0.000161413 8 1 -0.000001381 0.000046662 -0.000103189 9 6 0.000024874 0.000203358 0.000176938 10 1 0.000001549 -0.000048517 -0.000100488 11 1 0.000034177 -0.000012876 -0.000007436 12 1 0.000037163 0.000014402 -0.000005440 13 6 0.000039232 -0.000314895 0.000257221 14 1 -0.000160395 0.000349406 -0.000077760 15 1 -0.000041654 -0.000000590 -0.000039473 16 6 0.000043490 0.000315458 0.000260054 17 1 -0.000160697 -0.000350067 -0.000078497 18 1 -0.000041489 0.000000880 -0.000039484 19 8 -0.000116491 0.000180467 0.000054716 20 8 -0.000120395 -0.000180330 0.000055624 21 6 0.000208112 0.000000831 -0.000266795 22 1 -0.000116636 -0.000000073 0.000069342 23 1 0.000320059 -0.000000269 0.000111773 ------------------------------------------------------------------- Cartesian Forces: Max 0.000350067 RMS 0.000143445 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000198211 RMS 0.000050753 Search for a local minimum. Step number 16 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 DE= -1.14D-05 DEPred=-3.45D-06 R= 3.31D+00 TightC=F SS= 1.41D+00 RLast= 5.73D-02 DXNew= 2.4823D+00 1.7203D-01 Trust test= 3.31D+00 RLast= 5.73D-02 DXMaxT set to 1.48D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00176 0.01066 0.01101 0.01773 0.02010 Eigenvalues --- 0.02106 0.02284 0.02638 0.03019 0.03166 Eigenvalues --- 0.03494 0.03974 0.03983 0.04405 0.04826 Eigenvalues --- 0.05016 0.05071 0.05312 0.05480 0.05532 Eigenvalues --- 0.05647 0.06013 0.06358 0.06468 0.06968 Eigenvalues --- 0.07073 0.07442 0.07477 0.07588 0.07968 Eigenvalues --- 0.08676 0.09929 0.11361 0.11790 0.13303 Eigenvalues --- 0.14452 0.15385 0.15996 0.18516 0.20288 Eigenvalues --- 0.22397 0.24942 0.25196 0.26859 0.30122 Eigenvalues --- 0.31482 0.32586 0.32691 0.32743 0.33313 Eigenvalues --- 0.34241 0.34861 0.34961 0.35356 0.35382 Eigenvalues --- 0.36639 0.36801 0.37780 0.38797 0.40143 Eigenvalues --- 0.40506 0.45733 0.46657 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-1.43284994D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.97528 -3.17457 1.31406 -0.01433 -0.10044 Iteration 1 RMS(Cart)= 0.00516128 RMS(Int)= 0.00005770 Iteration 2 RMS(Cart)= 0.00004167 RMS(Int)= 0.00004218 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004218 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86196 0.00008 -0.00042 0.00013 -0.00028 2.86168 R2 2.53114 0.00015 -0.00014 0.00051 0.00039 2.53153 R3 2.05392 0.00000 0.00001 0.00002 0.00003 2.05395 R4 2.93109 0.00004 0.00029 0.00062 0.00090 2.93199 R5 2.06746 0.00002 0.00005 -0.00001 0.00004 2.06750 R6 2.93605 0.00016 0.00053 -0.00010 0.00040 2.93645 R7 2.86196 0.00008 -0.00043 0.00015 -0.00026 2.86169 R8 2.93124 0.00002 0.00067 -0.00063 0.00004 2.93127 R9 2.06747 0.00001 0.00006 -0.00003 0.00003 2.06750 R10 2.93605 0.00016 0.00052 -0.00008 0.00041 2.93646 R11 2.05392 0.00000 0.00001 0.00001 0.00003 2.05395 R12 2.06793 0.00011 0.00018 -0.00019 -0.00001 2.06792 R13 2.93778 -0.00013 0.00119 0.00001 0.00119 2.93897 R14 2.69774 0.00004 -0.00015 0.00016 0.00004 2.69779 R15 2.06793 0.00011 0.00019 -0.00020 -0.00002 2.06791 R16 2.69775 0.00004 -0.00014 0.00014 0.00003 2.69777 R17 2.06917 -0.00010 -0.00002 0.00008 -0.00001 2.06916 R18 2.06864 -0.00005 0.00004 -0.00005 -0.00002 2.06862 R19 2.93665 0.00012 -0.00034 0.00024 -0.00023 2.93642 R20 4.51411 -0.00020 -0.03329 -0.01124 -0.04447 4.46964 R21 2.06917 -0.00010 -0.00002 0.00008 -0.00001 2.06916 R22 2.06864 -0.00005 0.00004 -0.00005 -0.00002 2.06862 R23 4.51407 -0.00019 -0.03340 -0.01089 -0.04423 4.46984 R24 2.67013 -0.00016 -0.00062 0.00019 -0.00042 2.66971 R25 2.67013 -0.00017 -0.00062 0.00018 -0.00043 2.66970 R26 2.07317 0.00010 -0.00017 -0.00021 -0.00038 2.07278 R27 2.08301 0.00007 -0.00031 -0.00004 -0.00029 2.08272 A1 1.99659 -0.00001 0.00021 -0.00008 0.00012 1.99671 A2 2.12393 0.00002 0.00054 -0.00016 0.00038 2.12430 A3 2.16252 -0.00001 -0.00066 0.00023 -0.00043 2.16209 A4 1.85606 0.00002 -0.00081 -0.00011 -0.00090 1.85517 A5 1.96776 0.00000 0.00017 0.00001 0.00019 1.96794 A6 1.88640 0.00000 -0.00010 0.00011 0.00000 1.88640 A7 1.91824 0.00003 0.00044 0.00005 0.00048 1.91872 A8 1.90013 -0.00006 0.00086 -0.00025 0.00059 1.90071 A9 1.93260 0.00001 -0.00055 0.00018 -0.00035 1.93225 A10 1.85604 0.00002 -0.00086 0.00008 -0.00077 1.85528 A11 1.96776 0.00000 0.00019 -0.00003 0.00016 1.96792 A12 1.88641 0.00000 -0.00009 0.00008 -0.00002 1.88639 A13 1.91827 0.00002 0.00051 -0.00018 0.00032 1.91859 A14 1.90011 -0.00005 0.00082 -0.00009 0.00069 1.90080 A15 1.93260 0.00001 -0.00054 0.00015 -0.00037 1.93223 A16 1.99658 -0.00001 0.00019 0.00001 0.00018 1.99676 A17 2.16252 -0.00001 -0.00064 0.00018 -0.00047 2.16206 A18 2.12393 0.00002 0.00055 -0.00020 0.00035 2.12428 A19 1.91024 -0.00002 0.00031 -0.00050 -0.00020 1.91005 A20 1.91126 0.00005 -0.00015 0.00001 -0.00015 1.91112 A21 1.98614 0.00001 0.00148 0.00038 0.00188 1.98802 A22 1.95232 -0.00002 0.00003 0.00030 0.00034 1.95267 A23 1.87120 0.00001 -0.00086 -0.00023 -0.00109 1.87011 A24 1.83230 -0.00003 -0.00084 0.00008 -0.00079 1.83151 A25 1.91125 0.00005 -0.00020 0.00015 -0.00005 1.91120 A26 1.91026 -0.00003 0.00036 -0.00066 -0.00030 1.90996 A27 1.98614 0.00001 0.00147 0.00039 0.00188 1.98802 A28 1.95232 -0.00002 0.00002 0.00033 0.00036 1.95268 A29 1.83230 -0.00003 -0.00084 0.00007 -0.00079 1.83151 A30 1.87120 0.00001 -0.00086 -0.00023 -0.00109 1.87011 A31 1.90217 0.00003 0.00120 -0.00001 0.00120 1.90336 A32 1.90141 0.00000 -0.00075 -0.00008 -0.00082 1.90059 A33 1.91087 -0.00001 0.00009 0.00007 0.00018 1.91105 A34 1.86515 0.00003 -0.00127 0.00031 -0.00094 1.86421 A35 1.94783 -0.00008 0.00107 -0.00039 0.00063 1.94846 A36 1.93528 0.00003 -0.00038 0.00011 -0.00027 1.93501 A37 2.01166 0.00009 -0.00657 -0.00030 -0.00687 2.00479 A38 1.91087 -0.00001 0.00010 0.00002 0.00015 1.91102 A39 1.90217 0.00004 0.00122 -0.00007 0.00116 1.90333 A40 1.90141 0.00000 -0.00077 -0.00003 -0.00079 1.90061 A41 1.94784 -0.00008 0.00110 -0.00046 0.00058 1.94842 A42 1.93527 0.00003 -0.00040 0.00019 -0.00022 1.93505 A43 1.86515 0.00003 -0.00129 0.00036 -0.00090 1.86424 A44 2.01166 0.00009 -0.00657 -0.00030 -0.00687 2.00479 A45 1.90806 0.00003 -0.00133 -0.00085 -0.00225 1.90581 A46 1.90807 0.00003 -0.00133 -0.00086 -0.00226 1.90581 A47 1.89283 0.00000 -0.00143 0.00012 -0.00141 1.89142 A48 1.90323 0.00003 -0.00005 0.00010 0.00006 1.90329 A49 1.92777 0.00000 0.00024 -0.00009 0.00022 1.92799 A50 1.90323 0.00003 -0.00005 0.00010 0.00006 1.90329 A51 1.92777 0.00000 0.00023 -0.00005 0.00024 1.92801 A52 1.90864 -0.00005 0.00103 -0.00016 0.00081 1.90945 A53 1.03345 -0.00002 0.00935 0.00244 0.01183 1.04528 A54 1.85250 0.00002 0.01318 0.00291 0.01602 1.86852 A55 1.85249 0.00003 0.01315 0.00301 0.01609 1.86858 D1 -1.02970 0.00007 -0.00075 0.00028 -0.00047 -1.03017 D2 -3.13300 0.00003 -0.00086 0.00029 -0.00058 -3.13358 D3 1.00820 0.00002 -0.00021 -0.00002 -0.00025 1.00795 D4 2.12994 0.00001 -0.00585 0.00080 -0.00504 2.12490 D5 0.02664 -0.00003 -0.00596 0.00081 -0.00515 0.02149 D6 -2.11535 -0.00004 -0.00531 0.00050 -0.00482 -2.12017 D7 0.00001 0.00000 0.00003 -0.00009 -0.00006 -0.00005 D8 -3.12311 -0.00006 -0.00529 0.00068 -0.00460 -3.12771 D9 3.12310 0.00006 0.00527 -0.00063 0.00463 3.12773 D10 -0.00002 0.00000 -0.00004 0.00014 0.00010 0.00008 D11 -1.17024 -0.00003 0.00023 -0.00002 0.00021 -1.17003 D12 0.97577 -0.00003 0.00038 0.00003 0.00041 0.97618 D13 3.02005 -0.00003 0.00014 0.00038 0.00050 3.02055 D14 0.96472 0.00000 0.00020 -0.00005 0.00016 0.96488 D15 3.11073 -0.00001 0.00034 0.00001 0.00036 3.11109 D16 -1.12818 -0.00001 0.00010 0.00035 0.00045 -1.12773 D17 3.08425 -0.00001 0.00035 0.00004 0.00039 3.08464 D18 -1.05293 -0.00001 0.00049 0.00009 0.00060 -1.05233 D19 0.99135 -0.00001 0.00025 0.00044 0.00068 0.99203 D20 -0.95645 -0.00002 0.00025 0.00002 0.00027 -0.95617 D21 -3.09145 0.00007 -0.00194 0.00062 -0.00127 -3.09272 D22 1.16260 0.00001 -0.00065 0.00025 -0.00040 1.16220 D23 1.05270 -0.00003 -0.00030 -0.00018 -0.00048 1.05222 D24 -1.08230 0.00006 -0.00249 0.00042 -0.00203 -1.08433 D25 -3.11144 0.00000 -0.00120 0.00004 -0.00115 -3.11259 D26 -3.11974 -0.00002 0.00046 -0.00018 0.00027 -3.11947 D27 1.02844 0.00006 -0.00174 0.00042 -0.00128 1.02716 D28 -1.00069 0.00000 -0.00045 0.00005 -0.00040 -1.00110 D29 1.02965 -0.00007 0.00062 0.00016 0.00077 1.03042 D30 -2.12997 -0.00001 0.00579 -0.00059 0.00519 -2.12478 D31 3.13297 -0.00003 0.00079 -0.00004 0.00075 3.13372 D32 -0.02664 0.00003 0.00595 -0.00078 0.00517 -0.02147 D33 -1.00822 -0.00002 0.00016 0.00019 0.00037 -1.00785 D34 2.11535 0.00004 0.00533 -0.00056 0.00478 2.12014 D35 -0.97578 0.00003 -0.00039 0.00001 -0.00038 -0.97616 D36 1.17023 0.00003 -0.00026 0.00009 -0.00016 1.17007 D37 -3.02005 0.00003 -0.00012 -0.00042 -0.00052 -3.02057 D38 -3.11074 0.00001 -0.00038 0.00011 -0.00028 -3.11102 D39 -0.96473 0.00000 -0.00025 0.00019 -0.00006 -0.96480 D40 1.12817 0.00001 -0.00011 -0.00032 -0.00043 1.12775 D41 1.05291 0.00001 -0.00055 0.00010 -0.00046 1.05245 D42 -3.08427 0.00001 -0.00041 0.00018 -0.00024 -3.08451 D43 -0.99137 0.00002 -0.00028 -0.00033 -0.00060 -0.99197 D44 3.09144 -0.00006 0.00191 -0.00051 0.00135 3.09279 D45 -1.16260 -0.00001 0.00064 -0.00020 0.00043 -1.16217 D46 0.95645 0.00002 -0.00024 -0.00007 -0.00030 0.95615 D47 1.08232 -0.00006 0.00255 -0.00060 0.00190 1.08422 D48 3.11147 -0.00001 0.00128 -0.00029 0.00098 3.11245 D49 -1.05266 0.00002 0.00040 -0.00015 0.00025 -1.05241 D50 -1.02845 -0.00006 0.00173 -0.00040 0.00129 -1.02715 D51 1.00070 0.00000 0.00046 -0.00009 0.00038 1.00107 D52 3.11976 0.00002 -0.00042 0.00004 -0.00036 3.11939 D53 0.00001 0.00000 0.00002 -0.00008 -0.00005 -0.00004 D54 -2.12085 0.00001 -0.00031 0.00044 0.00013 -2.12073 D55 2.13880 0.00002 0.00118 0.00051 0.00169 2.14050 D56 2.12086 -0.00001 0.00033 -0.00051 -0.00017 2.12069 D57 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 D58 -2.02353 0.00001 0.00149 0.00008 0.00157 -2.02195 D59 -2.13880 -0.00002 -0.00116 -0.00058 -0.00175 -2.14054 D60 2.02353 -0.00001 -0.00149 -0.00007 -0.00157 2.02196 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 -1.90974 -0.00003 0.00997 0.00217 0.01215 -1.89759 D63 2.25863 -0.00002 0.00926 0.00273 0.01198 2.27061 D64 0.17985 0.00001 0.01006 0.00245 0.01250 0.19234 D65 1.90972 0.00004 -0.01003 -0.00200 -0.01203 1.89769 D66 -0.17985 -0.00001 -0.01006 -0.00245 -0.01250 -0.19234 D67 -2.25863 0.00002 -0.00925 -0.00275 -0.01200 -2.27062 D68 -1.42749 0.00005 -0.00272 -0.00077 -0.00346 -1.43095 D69 2.80348 0.00001 -0.00177 -0.00084 -0.00259 2.80089 D70 0.68505 0.00001 -0.00112 -0.00095 -0.00202 0.68302 D71 0.00000 0.00000 0.00001 -0.00003 -0.00002 -0.00002 D72 2.10748 -0.00002 0.00232 -0.00040 0.00191 2.10940 D73 -2.09848 -0.00001 0.00115 -0.00012 0.00101 -2.09747 D74 -2.10746 0.00001 -0.00226 0.00020 -0.00205 -2.10951 D75 0.00002 0.00000 0.00005 -0.00017 -0.00012 -0.00010 D76 2.07724 0.00000 -0.00112 0.00010 -0.00102 2.07621 D77 2.09850 0.00001 -0.00111 -0.00001 -0.00110 2.09740 D78 -2.07720 -0.00001 0.00121 -0.00038 0.00083 -2.07637 D79 0.00001 0.00000 0.00003 -0.00010 -0.00007 -0.00006 D80 -0.74316 -0.00003 -0.00083 0.00041 -0.00052 -0.74367 D81 0.99282 -0.00002 0.00916 0.00282 0.01207 1.00489 D82 1.42747 -0.00005 0.00267 0.00096 0.00359 1.43106 D83 -0.68508 -0.00001 0.00101 0.00128 0.00225 -0.68283 D84 -2.80351 -0.00001 0.00169 0.00109 0.00276 -2.80075 D85 0.74317 0.00003 0.00086 -0.00051 0.00045 0.74362 D86 -0.99283 0.00002 -0.00918 -0.00275 -0.01202 -1.00485 D87 0.30007 0.00002 0.01687 0.00418 0.02106 0.32113 D88 2.37055 0.00007 0.01597 0.00443 0.02036 2.39091 D89 -1.81477 0.00003 0.01736 0.00423 0.02154 -1.79324 D90 -0.30007 -0.00002 -0.01687 -0.00418 -0.02106 -0.32113 D91 -2.37055 -0.00007 -0.01597 -0.00442 -0.02036 -2.39090 D92 1.81477 -0.00003 -0.01735 -0.00425 -0.02155 1.79323 D93 0.50679 0.00000 -0.00792 -0.00186 -0.00996 0.49682 D94 1.58719 -0.00001 0.00649 0.00174 0.00837 1.59556 D95 -1.58717 0.00001 -0.00643 -0.00192 -0.00849 -1.59566 D96 -0.50677 0.00000 0.00797 0.00169 0.00984 -0.49692 D97 2.60140 0.00000 -0.00717 -0.00190 -0.00923 2.59217 D98 -2.60138 0.00000 0.00723 0.00171 0.00910 -2.59228 Item Value Threshold Converged? Maximum Force 0.000198 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.045826 0.001800 NO RMS Displacement 0.005165 0.001200 NO Predicted change in Energy=-4.758386D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.810844 0.941924 -0.001552 2 6 0 -2.023392 1.567641 0.655271 3 6 0 -2.023572 -1.023363 0.655150 4 6 0 -0.810967 -0.397706 -0.001641 5 1 0 -0.011473 1.547756 -0.420276 6 1 0 -0.011657 -1.003599 -0.420391 7 6 0 -3.258553 1.049650 -0.127895 8 1 0 -3.243178 1.457390 -1.143276 9 6 0 -3.258478 -0.505589 -0.127807 10 1 0 -3.243059 -0.913457 -1.143130 11 1 0 -1.999724 -2.116952 0.633075 12 1 0 -1.999487 2.661234 0.633257 13 6 0 -2.101114 -0.504853 2.117942 14 1 0 -3.001209 -0.908582 2.593072 15 1 0 -1.245327 -0.894865 2.678136 16 6 0 -2.101020 1.049034 2.118019 17 1 0 -3.001129 1.452782 2.593106 18 1 0 -1.245232 1.438931 2.678292 19 8 0 -4.508778 -0.873605 0.454737 20 8 0 -4.508892 1.417623 0.454608 21 6 0 -5.113927 0.272013 1.017955 22 1 0 -6.182052 0.271947 0.768489 23 1 0 -4.993797 0.272068 2.113518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514335 0.000000 3 C 2.400900 2.591004 0.000000 4 C 1.339630 2.400853 1.514343 0.000000 5 H 1.086902 2.281451 3.437403 2.144590 0.000000 6 H 2.144572 3.437354 2.281444 1.086901 2.551355 7 C 2.453334 1.551543 2.536872 2.846306 3.298049 8 H 2.735962 2.175961 3.297864 3.265021 3.312825 9 C 2.846427 2.537110 1.551162 2.453135 3.852896 10 H 3.265166 3.298133 2.175554 2.735702 4.125922 11 H 3.342590 3.684736 1.094072 2.184448 4.300323 12 H 2.184463 1.094076 3.684741 3.342572 2.510371 13 C 2.872319 2.537849 1.553906 2.483665 3.875868 14 H 3.867059 3.292852 2.173589 3.433758 4.904323 15 H 3.277697 3.280443 2.171324 2.759899 4.133879 16 C 2.483668 1.553902 2.537876 2.872325 3.325338 17 H 3.433740 2.173561 3.292808 3.867018 4.245884 18 H 2.759941 2.171339 3.280520 3.277783 3.336934 19 O 4.144763 3.489561 2.497767 3.756137 5.182122 20 O 3.756319 2.498095 3.489333 4.144663 4.583572 21 C 4.472661 3.370696 3.370448 4.472534 5.452620 22 H 5.467331 4.357303 4.357020 5.467183 6.412246 23 H 4.734905 3.553631 3.553479 4.734825 5.733327 6 7 8 9 10 6 H 0.000000 7 C 3.852755 0.000000 8 H 4.125743 1.094297 0.000000 9 C 3.297798 1.555238 2.210135 0.000000 10 H 3.312467 2.210143 2.370847 1.094292 0.000000 11 H 2.510330 3.491575 4.180612 2.181719 2.479755 12 H 4.300307 2.182156 2.480338 3.491854 4.180961 13 C 3.325314 2.966468 3.973695 2.526436 3.479308 14 H 4.245870 3.362226 4.429071 2.762566 3.744025 15 H 3.336861 3.963336 4.911996 3.475288 4.312001 16 C 3.875857 2.526661 3.479558 2.966529 3.973753 17 H 4.904275 2.762722 3.744218 3.362263 4.429117 18 H 4.133945 3.475585 4.312368 3.963396 4.912057 19 O 4.583323 2.366734 3.096599 1.427600 2.038826 20 O 5.181994 1.427607 2.038835 2.366746 3.096617 21 C 5.452448 2.315189 3.094469 2.315194 3.094475 22 H 6.412038 3.155182 3.700960 3.155184 3.700966 23 H 5.733214 2.939326 3.882829 2.939322 3.882822 11 12 13 14 15 11 H 0.000000 12 H 4.778186 0.000000 13 C 2.194077 3.498390 0.000000 14 H 2.510921 4.193794 1.094950 0.000000 15 H 2.498977 4.170867 1.094668 1.757994 0.000000 16 C 3.498398 2.194087 1.553887 2.206417 2.196517 17 H 4.193750 2.510907 2.206387 2.361364 2.932834 18 H 4.170908 2.499019 2.196548 2.932837 2.333796 19 O 2.805899 4.338606 2.949419 2.616575 3.948932 20 O 4.338318 2.806350 3.501427 3.501052 4.576302 21 C 3.943799 3.944123 3.300081 2.887625 4.368509 22 H 4.818407 4.818800 4.367894 3.852339 5.420282 23 H 4.106532 4.106724 2.995203 2.365230 3.966302 16 17 18 19 20 16 C 0.000000 17 H 1.094951 0.000000 18 H 1.094668 1.758016 0.000000 19 O 3.501478 3.501101 4.576325 0.000000 20 O 2.949685 2.616823 3.949266 2.291228 0.000000 21 C 3.300229 2.887773 4.368663 1.412749 1.412745 22 H 4.368057 3.852515 5.420461 2.051969 2.051965 23 H 2.995306 2.365337 3.966394 2.073491 2.073502 21 22 23 21 C 0.000000 22 H 1.096870 0.000000 23 H 1.102130 1.794729 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.016896 0.669660 -0.673274 2 6 0 0.798103 1.295518 -0.028249 3 6 0 0.797743 -1.295486 -0.028145 4 6 0 2.016680 -0.669971 -0.673248 5 1 0 2.820316 1.275399 -1.084311 6 1 0 2.819955 -1.275955 -1.084205 7 6 0 -0.429471 0.777543 -0.823264 8 1 0 -0.404261 1.185193 -1.838484 9 6 0 -0.429506 -0.777695 -0.823038 10 1 0 -0.404309 -1.185654 -1.838129 11 1 0 0.821728 -2.389079 -0.049893 12 1 0 0.822297 2.389108 -0.050127 13 6 0 0.706113 -0.776842 1.433784 14 1 0 -0.198558 -1.180466 1.900234 15 1 0 1.556421 -1.166864 2.002253 16 6 0 0.706315 0.777045 1.433726 17 1 0 -0.198313 1.180897 1.900062 18 1 0 1.556678 1.166932 2.002206 19 8 0 -1.685400 -1.145574 -0.252566 20 8 0 -1.685352 1.145654 -0.252897 21 6 0 -2.295881 0.000136 0.304680 22 1 0 -3.361546 0.000121 0.044909 23 1 0 -2.186339 0.000279 1.401352 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0111698 1.1798854 1.0811391 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 676.7128863773 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= 7.27D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_2\IRC calcs\exo\E2_exo_IRCTSE_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000053 -0.000158 0.000035 Ang= 0.02 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -500.584869607 A.U. after 9 cycles NFock= 9 Conv=0.98D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000093101 -0.000139426 -0.000055103 2 6 -0.000240918 0.000065388 -0.000138085 3 6 -0.000137184 -0.000119416 -0.000059549 4 6 0.000117574 0.000135874 -0.000052080 5 1 0.000004684 0.000008135 0.000038169 6 1 0.000003531 -0.000010514 0.000036079 7 6 0.000125776 -0.000246151 0.000112605 8 1 0.000006446 0.000021180 -0.000049419 9 6 0.000038399 0.000308730 0.000035279 10 1 -0.000008072 -0.000011965 -0.000062968 11 1 0.000022995 0.000002692 -0.000036556 12 1 0.000008202 -0.000010382 -0.000046547 13 6 0.000203184 -0.000408876 0.000237359 14 1 -0.000214588 0.000359150 -0.000173017 15 1 -0.000011086 0.000020537 -0.000018222 16 6 0.000182188 0.000406073 0.000223159 17 1 -0.000213091 -0.000355869 -0.000169271 18 1 -0.000011956 -0.000022036 -0.000018142 19 8 -0.000101505 0.000046834 0.000063658 20 8 -0.000082117 -0.000047659 0.000059127 21 6 0.000140456 -0.000004113 -0.000188373 22 1 -0.000068866 0.000000356 0.000039345 23 1 0.000142850 0.000001460 0.000222552 ------------------------------------------------------------------- Cartesian Forces: Max 0.000408876 RMS 0.000145775 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000200174 RMS 0.000046812 Search for a local minimum. Step number 17 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 DE= -1.32D-05 DEPred=-4.76D-06 R= 2.78D+00 TightC=F SS= 1.41D+00 RLast= 9.67D-02 DXNew= 2.4823D+00 2.8998D-01 Trust test= 2.78D+00 RLast= 9.67D-02 DXMaxT set to 1.48D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00121 0.01032 0.01071 0.01779 0.02106 Eigenvalues --- 0.02118 0.02297 0.02641 0.02941 0.03146 Eigenvalues --- 0.03489 0.03836 0.03978 0.04404 0.04813 Eigenvalues --- 0.04991 0.05068 0.05322 0.05481 0.05535 Eigenvalues --- 0.05653 0.06101 0.06354 0.06484 0.06950 Eigenvalues --- 0.07075 0.07422 0.07497 0.07598 0.07952 Eigenvalues --- 0.08708 0.09999 0.10765 0.11812 0.13113 Eigenvalues --- 0.14485 0.15391 0.15998 0.18515 0.20523 Eigenvalues --- 0.22543 0.25146 0.25334 0.26885 0.30138 Eigenvalues --- 0.31395 0.32240 0.32586 0.32715 0.33273 Eigenvalues --- 0.33969 0.34862 0.34968 0.35356 0.35384 Eigenvalues --- 0.36615 0.36801 0.37103 0.38418 0.38768 Eigenvalues --- 0.40143 0.43865 0.47318 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-1.16653445D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.82511 -0.82279 -1.13883 1.55433 -0.41783 Iteration 1 RMS(Cart)= 0.00359795 RMS(Int)= 0.00001803 Iteration 2 RMS(Cart)= 0.00001774 RMS(Int)= 0.00000429 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000429 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86168 0.00013 0.00021 0.00000 0.00021 2.86189 R2 2.53153 -0.00004 0.00018 -0.00031 -0.00013 2.53141 R3 2.05395 -0.00001 0.00003 -0.00004 -0.00001 2.05394 R4 2.93199 -0.00007 0.00041 -0.00158 -0.00117 2.93083 R5 2.06750 -0.00001 -0.00002 0.00000 -0.00003 2.06748 R6 2.93645 0.00008 0.00073 -0.00017 0.00056 2.93701 R7 2.86169 0.00013 0.00022 -0.00006 0.00016 2.86185 R8 2.93127 0.00005 -0.00025 0.00169 0.00144 2.93271 R9 2.06750 0.00000 -0.00003 0.00004 0.00000 2.06750 R10 2.93646 0.00007 0.00074 -0.00021 0.00053 2.93699 R11 2.05395 -0.00001 0.00002 -0.00003 -0.00001 2.05394 R12 2.06792 0.00005 0.00027 -0.00017 0.00010 2.06803 R13 2.93897 -0.00020 -0.00008 0.00007 0.00000 2.93897 R14 2.69779 0.00010 0.00012 0.00018 0.00031 2.69810 R15 2.06791 0.00006 0.00026 -0.00012 0.00014 2.06805 R16 2.69777 0.00010 0.00011 0.00024 0.00036 2.69813 R17 2.06916 -0.00004 -0.00028 0.00015 -0.00014 2.06902 R18 2.06862 -0.00003 -0.00014 0.00002 -0.00013 2.06850 R19 2.93642 0.00011 0.00050 0.00003 0.00051 2.93693 R20 4.46964 -0.00015 -0.02701 -0.00796 -0.03497 4.43467 R21 2.06916 -0.00005 -0.00028 0.00015 -0.00014 2.06902 R22 2.06862 -0.00003 -0.00014 0.00001 -0.00013 2.06849 R23 4.46984 -0.00017 -0.02682 -0.00888 -0.03570 4.43414 R24 2.66971 -0.00007 -0.00072 0.00021 -0.00051 2.66920 R25 2.66970 -0.00006 -0.00073 0.00025 -0.00048 2.66922 R26 2.07278 0.00006 0.00015 -0.00022 -0.00008 2.07271 R27 2.08272 0.00010 0.00048 -0.00025 0.00024 2.08296 A1 1.99671 0.00000 0.00019 0.00004 0.00023 1.99694 A2 2.12430 -0.00002 0.00002 -0.00003 -0.00001 2.12429 A3 2.16209 0.00001 -0.00018 -0.00002 -0.00020 2.16189 A4 1.85517 0.00003 -0.00016 0.00037 0.00021 1.85538 A5 1.96794 0.00000 0.00009 -0.00023 -0.00014 1.96781 A6 1.88640 -0.00003 -0.00046 0.00017 -0.00029 1.88611 A7 1.91872 -0.00001 0.00045 -0.00048 -0.00003 1.91869 A8 1.90071 -0.00001 -0.00007 0.00025 0.00018 1.90090 A9 1.93225 0.00001 0.00012 -0.00004 0.00008 1.93232 A10 1.85528 0.00002 -0.00006 -0.00013 -0.00019 1.85509 A11 1.96792 0.00000 0.00007 -0.00011 -0.00004 1.96787 A12 1.88639 -0.00001 -0.00047 0.00024 -0.00024 1.88615 A13 1.91859 0.00001 0.00033 0.00013 0.00045 1.91904 A14 1.90080 -0.00003 0.00002 -0.00016 -0.00014 1.90066 A15 1.93223 0.00001 0.00010 0.00003 0.00013 1.93236 A16 1.99676 -0.00002 0.00024 -0.00020 0.00004 1.99680 A17 2.16206 0.00003 -0.00021 0.00013 -0.00008 2.16197 A18 2.12428 -0.00001 0.00000 0.00007 0.00007 2.12435 A19 1.91005 -0.00002 -0.00020 0.00007 -0.00014 1.90991 A20 1.91112 0.00005 0.00024 0.00003 0.00026 1.91138 A21 1.98802 -0.00002 0.00061 0.00011 0.00073 1.98874 A22 1.95267 -0.00003 0.00035 -0.00007 0.00028 1.95295 A23 1.87011 0.00001 -0.00052 -0.00012 -0.00064 1.86947 A24 1.83151 -0.00001 -0.00047 -0.00003 -0.00050 1.83101 A25 1.91120 0.00003 0.00031 -0.00034 -0.00003 1.91117 A26 1.90996 0.00000 -0.00029 0.00048 0.00019 1.91015 A27 1.98802 -0.00002 0.00061 0.00010 0.00071 1.98874 A28 1.95268 -0.00002 0.00037 -0.00014 0.00022 1.95291 A29 1.83151 0.00001 -0.00047 0.00000 -0.00048 1.83103 A30 1.87011 0.00001 -0.00052 -0.00012 -0.00064 1.86947 A31 1.90336 0.00003 0.00084 -0.00061 0.00024 1.90361 A32 1.90059 0.00001 -0.00011 0.00054 0.00043 1.90101 A33 1.91105 -0.00003 0.00010 -0.00017 -0.00007 1.91098 A34 1.86421 0.00005 0.00045 0.00033 0.00078 1.86499 A35 1.94846 -0.00010 -0.00162 -0.00031 -0.00194 1.94651 A36 1.93501 0.00003 0.00037 0.00026 0.00063 1.93563 A37 2.00479 0.00014 -0.00088 0.00028 -0.00061 2.00417 A38 1.91102 -0.00002 0.00008 -0.00006 0.00002 1.91104 A39 1.90333 0.00002 0.00081 -0.00046 0.00036 1.90369 A40 1.90061 0.00002 -0.00008 0.00042 0.00034 1.90095 A41 1.94842 -0.00009 -0.00166 -0.00013 -0.00180 1.94662 A42 1.93505 0.00002 0.00041 0.00006 0.00047 1.93552 A43 1.86424 0.00005 0.00048 0.00018 0.00066 1.86490 A44 2.00479 0.00014 -0.00088 0.00027 -0.00062 2.00417 A45 1.90581 0.00001 -0.00105 -0.00038 -0.00142 1.90439 A46 1.90581 0.00002 -0.00105 -0.00034 -0.00139 1.90441 A47 1.89142 -0.00003 -0.00083 -0.00018 -0.00101 1.89041 A48 1.90329 0.00002 0.00028 -0.00009 0.00019 1.90348 A49 1.92799 0.00002 0.00025 0.00001 0.00027 1.92825 A50 1.90329 0.00002 0.00027 -0.00009 0.00019 1.90348 A51 1.92801 0.00001 0.00027 -0.00009 0.00019 1.92820 A52 1.90945 -0.00004 -0.00025 0.00042 0.00017 1.90962 A53 1.04528 -0.00003 0.00541 0.00199 0.00742 1.05271 A54 1.86852 -0.00003 0.00751 0.00185 0.00936 1.87788 A55 1.86858 -0.00004 0.00757 0.00159 0.00916 1.87773 D1 -1.03017 0.00006 0.00051 -0.00073 -0.00022 -1.03039 D2 -3.13358 0.00004 0.00002 -0.00025 -0.00024 -3.13382 D3 1.00795 0.00005 0.00013 -0.00017 -0.00004 1.00791 D4 2.12490 0.00003 -0.00192 0.00030 -0.00162 2.12328 D5 0.02149 0.00002 -0.00242 0.00078 -0.00164 0.01985 D6 -2.12017 0.00003 -0.00230 0.00086 -0.00144 -2.12161 D7 -0.00005 0.00000 -0.00005 0.00024 0.00019 0.00014 D8 -3.12771 -0.00003 -0.00242 0.00069 -0.00173 -3.12943 D9 3.12773 0.00002 0.00244 -0.00081 0.00163 3.12936 D10 0.00008 -0.00001 0.00007 -0.00036 -0.00029 -0.00021 D11 -1.17003 -0.00003 -0.00080 0.00008 -0.00072 -1.17075 D12 0.97618 -0.00004 -0.00034 0.00005 -0.00029 0.97589 D13 3.02055 -0.00002 -0.00039 0.00011 -0.00029 3.02026 D14 0.96488 -0.00001 -0.00054 -0.00024 -0.00078 0.96410 D15 3.11109 -0.00002 -0.00008 -0.00027 -0.00034 3.11074 D16 -1.12773 0.00000 -0.00013 -0.00022 -0.00034 -1.12807 D17 3.08464 -0.00001 -0.00015 -0.00044 -0.00058 3.08405 D18 -1.05233 -0.00002 0.00031 -0.00046 -0.00015 -1.05249 D19 0.99203 0.00000 0.00026 -0.00041 -0.00015 0.99188 D20 -0.95617 -0.00004 0.00001 0.00002 0.00002 -0.95615 D21 -3.09272 0.00007 0.00148 0.00051 0.00200 -3.09073 D22 1.16220 -0.00001 0.00051 0.00032 0.00082 1.16302 D23 1.05222 -0.00002 -0.00046 0.00067 0.00021 1.05243 D24 -1.08433 0.00009 0.00101 0.00117 0.00219 -1.08214 D25 -3.11259 0.00001 0.00004 0.00098 0.00101 -3.11158 D26 -3.11947 -0.00003 0.00013 0.00021 0.00034 -3.11913 D27 1.02716 0.00008 0.00160 0.00071 0.00231 1.02948 D28 -1.00110 0.00000 0.00062 0.00052 0.00114 -0.99996 D29 1.03042 -0.00008 -0.00028 -0.00041 -0.00069 1.02972 D30 -2.12478 -0.00005 0.00203 -0.00085 0.00118 -2.12360 D31 3.13372 -0.00005 0.00012 -0.00040 -0.00029 3.13344 D32 -0.02147 -0.00002 0.00243 -0.00084 0.00159 -0.01989 D33 -1.00785 -0.00005 -0.00004 -0.00028 -0.00031 -1.00817 D34 2.12014 -0.00002 0.00227 -0.00071 0.00156 2.12170 D35 -0.97616 0.00003 0.00037 -0.00017 0.00019 -0.97596 D36 1.17007 0.00002 0.00084 -0.00026 0.00058 1.17065 D37 -3.02057 0.00001 0.00037 0.00000 0.00037 -3.02020 D38 -3.11102 0.00001 0.00014 -0.00003 0.00010 -3.11092 D39 -0.96480 0.00000 0.00061 -0.00012 0.00049 -0.96431 D40 1.12775 0.00000 0.00014 0.00014 0.00028 1.12803 D41 1.05245 0.00001 -0.00020 -0.00004 -0.00025 1.05219 D42 -3.08451 0.00000 0.00027 -0.00013 0.00013 -3.08438 D43 -0.99197 -0.00001 -0.00020 0.00013 -0.00008 -0.99205 D44 3.09279 -0.00008 -0.00142 -0.00080 -0.00223 3.09056 D45 -1.16217 0.00000 -0.00048 -0.00045 -0.00093 -1.16310 D46 0.95615 0.00004 -0.00003 0.00010 0.00007 0.95622 D47 1.08422 -0.00008 -0.00111 -0.00069 -0.00180 1.08242 D48 3.11245 0.00001 -0.00017 -0.00034 -0.00050 3.11195 D49 -1.05241 0.00004 0.00028 0.00021 0.00049 -1.05192 D50 -1.02715 -0.00009 -0.00159 -0.00076 -0.00235 -1.02951 D51 1.00107 0.00000 -0.00065 -0.00041 -0.00106 1.00002 D52 3.11939 0.00003 -0.00020 0.00013 -0.00006 3.11933 D53 -0.00004 0.00000 -0.00004 0.00020 0.00016 0.00011 D54 -2.12073 0.00000 -0.00013 -0.00008 -0.00021 -2.12094 D55 2.14050 0.00000 0.00058 0.00013 0.00071 2.14121 D56 2.12069 0.00000 0.00010 0.00026 0.00035 2.12104 D57 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00001 D58 -2.02195 -0.00001 0.00071 0.00019 0.00091 -2.02105 D59 -2.14054 0.00000 -0.00062 0.00007 -0.00055 -2.14110 D60 2.02196 0.00000 -0.00071 -0.00022 -0.00093 2.02103 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 -1.89759 -0.00004 0.00577 0.00142 0.00719 -1.89040 D63 2.27061 -0.00001 0.00602 0.00134 0.00736 2.27797 D64 0.19234 0.00001 0.00609 0.00150 0.00759 0.19994 D65 1.89769 0.00002 -0.00568 -0.00186 -0.00754 1.89014 D66 -0.19234 -0.00001 -0.00609 -0.00150 -0.00759 -0.19993 D67 -2.27062 0.00002 -0.00603 -0.00127 -0.00730 -2.27793 D68 -1.43095 0.00004 -0.00092 -0.00127 -0.00219 -1.43313 D69 2.80089 -0.00002 -0.00147 -0.00177 -0.00324 2.79764 D70 0.68302 -0.00003 -0.00125 -0.00211 -0.00336 0.67966 D71 -0.00002 0.00001 -0.00001 0.00007 0.00006 0.00004 D72 2.10940 -0.00004 0.00000 -0.00064 -0.00064 2.10876 D73 -2.09747 -0.00002 -0.00022 -0.00045 -0.00067 -2.09815 D74 -2.10951 0.00005 -0.00010 0.00116 0.00106 -2.10845 D75 -0.00010 0.00000 -0.00009 0.00046 0.00036 0.00026 D76 2.07621 0.00002 -0.00031 0.00064 0.00033 2.07654 D77 2.09740 0.00003 0.00015 0.00079 0.00094 2.09834 D78 -2.07637 -0.00002 0.00016 0.00008 0.00024 -2.07613 D79 -0.00006 0.00000 -0.00005 0.00026 0.00021 0.00015 D80 -0.74367 0.00001 -0.00055 0.00142 0.00087 -0.74280 D81 1.00489 -0.00003 0.00553 0.00271 0.00824 1.01313 D82 1.43106 -0.00005 0.00102 0.00077 0.00179 1.43284 D83 -0.68283 0.00002 0.00142 0.00124 0.00267 -0.68016 D84 -2.80075 0.00001 0.00160 0.00113 0.00273 -2.79801 D85 0.74362 0.00000 0.00050 -0.00115 -0.00066 0.74296 D86 -1.00485 0.00002 -0.00549 -0.00289 -0.00838 -1.01323 D87 0.32113 0.00001 0.01027 0.00251 0.01278 0.33391 D88 2.39091 0.00003 0.01028 0.00226 0.01254 2.40344 D89 -1.79324 0.00000 0.01031 0.00273 0.01303 -1.78020 D90 -0.32113 -0.00001 -0.01027 -0.00252 -0.01279 -0.33392 D91 -2.39090 -0.00003 -0.01028 -0.00227 -0.01254 -2.40345 D92 1.79323 0.00000 -0.01032 -0.00268 -0.01299 1.78023 D93 0.49682 0.00002 -0.00474 -0.00129 -0.00604 0.49079 D94 1.59556 -0.00003 0.00395 0.00147 0.00543 1.60098 D95 -1.59566 0.00004 -0.00404 -0.00102 -0.00507 -1.60072 D96 -0.49692 -0.00001 0.00465 0.00174 0.00640 -0.49053 D97 2.59217 0.00003 -0.00440 -0.00112 -0.00553 2.58664 D98 -2.59228 -0.00002 0.00429 0.00163 0.00594 -2.58635 Item Value Threshold Converged? Maximum Force 0.000200 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.030682 0.001800 NO RMS Displacement 0.003600 0.001200 NO Predicted change in Energy=-1.682927D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.810857 0.941744 -0.000392 2 6 0 -2.024506 1.567563 0.654553 3 6 0 -2.024018 -1.023829 0.654830 4 6 0 -0.810527 -0.397819 -0.000178 5 1 0 -0.011597 1.547566 -0.419326 6 1 0 -0.011099 -1.003458 -0.419063 7 6 0 -3.258171 1.049773 -0.129881 8 1 0 -3.241663 1.458042 -1.145091 9 6 0 -3.258356 -0.505464 -0.130138 10 1 0 -3.241959 -0.913365 -1.145512 11 1 0 -1.999820 -2.117412 0.632742 12 1 0 -2.000470 2.661135 0.632341 13 6 0 -2.103554 -0.505108 2.117737 14 1 0 -3.005271 -0.906956 2.591216 15 1 0 -1.249145 -0.895453 2.679668 16 6 0 -2.103810 1.049050 2.117560 17 1 0 -3.005496 1.450817 2.591164 18 1 0 -1.249410 1.439688 2.679296 19 8 0 -4.510180 -0.872789 0.450028 20 8 0 -4.509898 1.417177 0.450399 21 6 0 -5.109419 0.272169 1.020189 22 1 0 -6.180072 0.272338 0.781990 23 1 0 -4.977561 0.272010 2.114528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514446 0.000000 3 C 2.400948 2.591392 0.000000 4 C 1.339562 2.401071 1.514426 0.000000 5 H 1.086896 2.281539 3.437401 2.144411 0.000000 6 H 2.144459 3.437529 2.281557 1.086898 2.551024 7 C 2.453117 1.550926 2.537465 2.846631 3.297245 8 H 2.736004 2.175359 3.298797 3.265803 3.311809 9 C 2.846313 2.536842 1.551924 2.453639 3.852273 10 H 3.265422 3.298094 2.176422 2.736684 4.125381 11 H 3.342593 3.685122 1.094073 2.184492 4.300226 12 H 2.184453 1.094061 3.685108 3.342640 2.510310 13 C 2.872441 2.538331 1.554186 2.483746 3.876396 14 H 3.866468 3.291779 2.173961 3.433867 4.904093 15 H 3.278737 3.281574 2.171838 2.760725 4.135654 16 C 2.483740 1.554199 2.538261 2.872424 3.325908 17 H 3.433913 2.174036 3.291893 3.866574 4.246863 18 H 2.760617 2.171799 3.281372 3.278510 3.338454 19 O 4.144924 3.489373 2.499152 3.757089 5.181809 20 O 3.756614 2.498293 3.489971 4.145186 4.583463 21 C 4.468507 3.365773 3.366422 4.468838 5.448545 22 H 5.467056 4.354604 4.355342 5.467441 6.412446 23 H 4.720472 3.539847 3.540245 4.720681 5.719114 6 7 8 9 10 6 H 0.000000 7 C 3.852643 0.000000 8 H 4.125850 1.094353 0.000000 9 C 3.297901 1.555237 2.210377 0.000000 10 H 3.312748 2.210357 2.371407 1.094366 0.000000 11 H 2.510418 3.492292 4.181715 2.182722 2.480892 12 H 4.300266 2.181578 2.479366 3.491561 4.180802 13 C 3.325969 2.966915 3.974330 2.527154 3.480148 14 H 4.246899 3.361118 4.428215 2.762429 3.744222 15 H 3.338646 3.964046 4.913029 3.476209 4.313193 16 C 3.876426 2.526567 3.479494 2.966754 3.974178 17 H 4.904217 2.762022 3.743719 3.361020 4.428094 18 H 4.135481 3.475433 4.312232 3.963887 4.912867 19 O 4.584116 2.366446 3.096177 1.427790 2.038573 20 O 5.182144 1.427771 2.038548 2.366416 3.096130 21 C 5.448994 2.313969 3.095682 2.313957 3.095668 22 H 6.412988 3.158072 3.708610 3.158065 3.708593 23 H 5.719409 2.932335 3.878806 2.932346 3.878826 11 12 13 14 15 11 H 0.000000 12 H 4.778547 0.000000 13 C 2.194423 3.498875 0.000000 14 H 2.512320 4.192623 1.094877 0.000000 15 H 2.499320 4.171973 1.094601 1.758390 0.000000 16 C 3.498853 2.194396 1.554158 2.205207 2.197159 17 H 4.192739 2.512356 2.205284 2.357773 2.932164 18 H 4.171865 2.499210 2.197077 2.932157 2.335142 19 O 2.807914 4.338260 2.950981 2.617366 3.950463 20 O 4.339015 2.806735 3.502240 3.499798 4.577161 21 C 3.940789 3.939943 3.293022 2.878524 4.361070 22 H 4.817436 4.816411 4.359660 3.839712 5.411003 23 H 4.095359 4.094858 2.977220 2.346725 3.947587 16 17 18 19 20 16 C 0.000000 17 H 1.094877 0.000000 18 H 1.094599 1.758332 0.000000 19 O 3.502105 3.499669 4.577096 0.000000 20 O 2.950288 2.616721 3.949591 2.289965 0.000000 21 C 3.292636 2.878136 4.360667 1.412480 1.412491 22 H 4.359236 3.839252 5.410537 2.051841 2.051851 23 H 2.976952 2.346446 3.947347 2.073541 2.073509 21 22 23 21 C 0.000000 22 H 1.096830 0.000000 23 H 1.102254 1.794906 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.016766 0.670191 -0.671737 2 6 0 0.796947 1.295655 -0.028009 3 6 0 0.797891 -1.295737 -0.028291 4 6 0 2.017331 -0.669371 -0.671810 5 1 0 2.819794 1.276245 -1.083062 6 1 0 2.820740 -1.274779 -1.083348 7 6 0 -0.429252 0.777821 -0.824033 8 1 0 -0.403344 1.186315 -1.838957 9 6 0 -0.429160 -0.777416 -0.824629 10 1 0 -0.403216 -1.185092 -1.839895 11 1 0 0.822488 -2.389311 -0.050389 12 1 0 0.820996 2.389236 -0.049759 13 6 0 0.704616 -0.777350 1.433923 14 1 0 -0.201409 -1.179459 1.898880 15 1 0 1.553813 -1.167669 2.003718 16 6 0 0.704087 0.776807 1.434081 17 1 0 -0.202050 1.178314 1.899338 18 1 0 1.553139 1.167473 2.003851 19 8 0 -1.686278 -1.145087 -0.256250 20 8 0 -1.686404 1.144878 -0.255379 21 6 0 -2.291014 -0.000359 0.308543 22 1 0 -3.359397 -0.000325 0.060364 23 1 0 -2.169373 -0.000734 1.404065 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0105584 1.1804994 1.0819864 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 676.7869303684 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= 7.28D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_2\IRC calcs\exo\E2_exo_IRCTSE_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000162 0.000117 -0.000105 Ang= -0.03 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -500.584876977 A.U. after 9 cycles NFock= 9 Conv=0.95D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000051555 -0.000031301 -0.000095129 2 6 0.000016727 0.000068883 0.000142248 3 6 -0.000254678 0.000072380 -0.000063339 4 6 -0.000012321 0.000040939 -0.000103482 5 1 0.000018663 0.000024650 0.000070736 6 1 0.000021802 -0.000018638 0.000076187 7 6 -0.000042074 -0.000238538 -0.000094491 8 1 -0.000021996 -0.000022217 0.000001081 9 6 0.000186012 0.000074994 0.000107997 10 1 0.000015919 -0.000001976 0.000036544 11 1 -0.000025275 0.000019720 -0.000048195 12 1 0.000013321 0.000000272 -0.000021965 13 6 0.000122980 -0.000220781 0.000045646 14 1 -0.000140181 0.000162396 -0.000138676 15 1 0.000007829 0.000020469 -0.000005599 16 6 0.000177892 0.000228285 0.000082950 17 1 -0.000144051 -0.000171024 -0.000148550 18 1 0.000010040 -0.000016516 -0.000005842 19 8 0.000000331 -0.000102842 0.000008771 20 8 -0.000050225 0.000105022 0.000020367 21 6 0.000012521 0.000010912 -0.000037179 22 1 0.000008590 -0.000000944 0.000003526 23 1 0.000026617 -0.000004144 0.000166395 ------------------------------------------------------------------- Cartesian Forces: Max 0.000254678 RMS 0.000094245 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000196763 RMS 0.000034832 Search for a local minimum. Step number 18 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 DE= -7.37D-06 DEPred=-1.68D-06 R= 4.38D+00 TightC=F SS= 1.41D+00 RLast= 6.71D-02 DXNew= 2.4823D+00 2.0132D-01 Trust test= 4.38D+00 RLast= 6.71D-02 DXMaxT set to 1.48D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00108 0.01006 0.01074 0.01784 0.02106 Eigenvalues --- 0.02135 0.02370 0.02514 0.02646 0.03075 Eigenvalues --- 0.03505 0.03610 0.04005 0.04411 0.04766 Eigenvalues --- 0.05006 0.05068 0.05277 0.05486 0.05561 Eigenvalues --- 0.05643 0.05737 0.06351 0.06476 0.06637 Eigenvalues --- 0.07077 0.07255 0.07525 0.07938 0.08145 Eigenvalues --- 0.08711 0.08908 0.10093 0.12087 0.13205 Eigenvalues --- 0.14640 0.15418 0.15999 0.18513 0.20692 Eigenvalues --- 0.22544 0.24533 0.25114 0.26904 0.30193 Eigenvalues --- 0.31364 0.31863 0.32587 0.32705 0.33181 Eigenvalues --- 0.33871 0.34866 0.34967 0.35356 0.35378 Eigenvalues --- 0.36605 0.36799 0.37246 0.37961 0.38767 Eigenvalues --- 0.40144 0.43112 0.47320 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-7.95106368D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.05192 0.85215 -2.52051 1.95493 -0.33850 Iteration 1 RMS(Cart)= 0.00137136 RMS(Int)= 0.00004410 Iteration 2 RMS(Cart)= 0.00000204 RMS(Int)= 0.00004404 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004404 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86189 0.00004 0.00031 -0.00007 0.00023 2.86212 R2 2.53141 0.00000 0.00038 -0.00057 -0.00021 2.53119 R3 2.05394 0.00000 0.00001 -0.00003 -0.00001 2.05393 R4 2.93083 0.00012 0.00030 0.00089 0.00121 2.93203 R5 2.06748 0.00000 -0.00006 0.00005 -0.00001 2.06747 R6 2.93701 -0.00005 0.00017 -0.00012 0.00009 2.93710 R7 2.86185 0.00005 0.00033 -0.00003 0.00029 2.86214 R8 2.93271 -0.00020 -0.00063 -0.00090 -0.00152 2.93119 R9 2.06750 -0.00002 -0.00007 0.00003 -0.00004 2.06746 R10 2.93699 -0.00004 0.00018 -0.00009 0.00013 2.93711 R11 2.05394 0.00000 0.00001 -0.00003 -0.00002 2.05392 R12 2.06803 -0.00001 0.00001 0.00002 0.00003 2.06806 R13 2.93897 -0.00009 -0.00084 0.00036 -0.00047 2.93851 R14 2.69810 0.00007 0.00027 0.00010 0.00034 2.69844 R15 2.06805 -0.00003 0.00000 0.00000 0.00000 2.06805 R16 2.69813 0.00006 0.00026 0.00006 0.00029 2.69842 R17 2.06902 -0.00001 -0.00017 0.00003 -0.00006 2.06896 R18 2.06850 0.00000 -0.00012 0.00001 -0.00011 2.06838 R19 2.93693 0.00005 0.00053 -0.00006 0.00061 2.93754 R20 4.43467 -0.00011 -0.00862 -0.00510 -0.01377 4.42090 R21 2.06902 0.00001 -0.00016 0.00004 -0.00006 2.06896 R22 2.06849 0.00000 -0.00011 0.00001 -0.00011 2.06839 R23 4.43414 -0.00005 -0.00835 -0.00460 -0.01301 4.42113 R24 2.66920 0.00007 -0.00011 0.00004 -0.00008 2.66912 R25 2.66922 0.00003 -0.00012 0.00002 -0.00010 2.66912 R26 2.07271 -0.00001 0.00007 -0.00007 0.00000 2.07271 R27 2.08296 0.00005 0.00042 -0.00006 0.00029 2.08325 A1 1.99694 -0.00003 -0.00005 -0.00004 -0.00008 1.99686 A2 2.12429 -0.00001 -0.00020 0.00003 -0.00016 2.12413 A3 2.16189 0.00005 0.00022 0.00000 0.00023 2.16212 A4 1.85538 0.00000 0.00037 -0.00013 0.00022 1.85559 A5 1.96781 -0.00001 -0.00008 -0.00002 -0.00010 1.96770 A6 1.88611 0.00000 -0.00036 0.00024 -0.00011 1.88600 A7 1.91869 0.00002 0.00016 0.00004 0.00020 1.91889 A8 1.90090 -0.00002 -0.00041 -0.00014 -0.00051 1.90038 A9 1.93232 0.00001 0.00030 0.00000 0.00028 1.93261 A10 1.85509 0.00004 0.00051 0.00014 0.00063 1.85572 A11 1.96787 0.00000 -0.00011 -0.00008 -0.00020 1.96767 A12 1.88615 -0.00004 -0.00038 0.00021 -0.00017 1.88598 A13 1.91904 -0.00004 -0.00002 -0.00029 -0.00031 1.91873 A14 1.90066 0.00002 -0.00029 0.00009 -0.00017 1.90049 A15 1.93236 0.00001 0.00028 -0.00004 0.00022 1.93259 A16 1.99680 0.00001 0.00002 0.00009 0.00012 1.99692 A17 2.16197 0.00002 0.00018 -0.00007 0.00011 2.16208 A18 2.12435 -0.00003 -0.00023 -0.00002 -0.00025 2.12410 A19 1.90991 0.00002 -0.00032 0.00066 0.00034 1.91025 A20 1.91138 -0.00001 0.00023 -0.00026 -0.00003 1.91135 A21 1.98874 -0.00002 -0.00002 -0.00020 -0.00024 1.98850 A22 1.95295 -0.00001 0.00008 0.00000 0.00008 1.95303 A23 1.86947 -0.00001 -0.00009 -0.00005 -0.00015 1.86933 A24 1.83101 0.00004 0.00015 -0.00019 -0.00002 1.83100 A25 1.91117 0.00005 0.00033 -0.00005 0.00028 1.91144 A26 1.91015 -0.00003 -0.00044 0.00043 -0.00001 1.91015 A27 1.98874 -0.00002 -0.00002 -0.00019 -0.00023 1.98850 A28 1.95291 -0.00001 0.00010 0.00004 0.00014 1.95305 A29 1.83103 0.00001 0.00014 -0.00020 -0.00004 1.83099 A30 1.86947 0.00000 -0.00009 -0.00005 -0.00014 1.86933 A31 1.90361 -0.00001 0.00002 -0.00053 -0.00051 1.90310 A32 1.90101 0.00002 0.00028 0.00047 0.00074 1.90176 A33 1.91098 0.00000 0.00001 -0.00004 -0.00005 1.91092 A34 1.86499 0.00003 0.00110 0.00003 0.00110 1.86609 A35 1.94651 -0.00004 -0.00189 0.00006 -0.00178 1.94473 A36 1.93563 0.00000 0.00054 0.00001 0.00056 1.93619 A37 2.00417 0.00009 0.00227 0.00046 0.00272 2.00690 A38 1.91104 -0.00002 -0.00003 -0.00010 -0.00015 1.91089 A39 1.90369 0.00002 -0.00002 -0.00061 -0.00063 1.90306 A40 1.90095 0.00000 0.00031 0.00053 0.00084 1.90179 A41 1.94662 -0.00007 -0.00194 -0.00004 -0.00194 1.94468 A42 1.93552 0.00003 0.00059 0.00012 0.00072 1.93624 A43 1.86490 0.00004 0.00114 0.00011 0.00122 1.86612 A44 2.00417 0.00009 0.00227 0.00047 0.00273 2.00690 A45 1.90439 -0.00001 -0.00064 0.00028 -0.00029 1.90410 A46 1.90441 -0.00002 -0.00065 0.00026 -0.00032 1.90409 A47 1.89041 -0.00001 0.00014 -0.00043 -0.00019 1.89021 A48 1.90348 0.00001 0.00030 -0.00025 0.00005 1.90353 A49 1.92825 -0.00001 0.00003 0.00002 -0.00002 1.92824 A50 1.90348 -0.00001 0.00030 -0.00025 0.00005 1.90353 A51 1.92820 0.00003 0.00005 0.00009 0.00007 1.92827 A52 1.90962 -0.00001 -0.00080 0.00079 0.00004 1.90967 A53 1.05271 -0.00002 0.00055 0.00127 0.00179 1.05450 A54 1.87788 -0.00006 0.00069 0.00027 0.00104 1.87893 A55 1.87773 -0.00004 0.00076 0.00041 0.00126 1.87899 D1 -1.03039 0.00006 0.00082 0.00014 0.00095 -1.02944 D2 -3.13382 0.00003 0.00043 0.00018 0.00062 -3.13320 D3 1.00791 0.00003 0.00036 0.00003 0.00041 1.00832 D4 2.12328 0.00006 0.00147 0.00053 0.00199 2.12527 D5 0.01985 0.00004 0.00108 0.00057 0.00166 0.02151 D6 -2.12161 0.00004 0.00101 0.00042 0.00145 -2.12016 D7 0.00014 0.00001 -0.00007 -0.00014 -0.00020 -0.00006 D8 -3.12943 0.00002 0.00078 0.00060 0.00137 -3.12806 D9 3.12936 0.00000 -0.00075 -0.00053 -0.00127 3.12809 D10 -0.00021 0.00002 0.00010 0.00020 0.00031 0.00009 D11 -1.17075 0.00000 -0.00045 -0.00017 -0.00062 -1.17137 D12 0.97589 0.00000 -0.00041 0.00009 -0.00032 0.97558 D13 3.02026 0.00002 -0.00009 -0.00044 -0.00051 3.01975 D14 0.96410 0.00001 -0.00023 -0.00025 -0.00049 0.96361 D15 3.11074 0.00000 -0.00019 0.00002 -0.00019 3.11055 D16 -1.12807 0.00002 0.00013 -0.00052 -0.00038 -1.12846 D17 3.08405 0.00001 -0.00002 -0.00032 -0.00034 3.08371 D18 -1.05249 0.00001 0.00002 -0.00005 -0.00004 -1.05253 D19 0.99188 0.00003 0.00034 -0.00059 -0.00024 0.99165 D20 -0.95615 -0.00003 -0.00028 0.00010 -0.00018 -0.95633 D21 -3.09073 0.00005 0.00215 0.00060 0.00271 -3.08802 D22 1.16302 -0.00001 0.00063 0.00052 0.00114 1.16416 D23 1.05243 -0.00004 -0.00025 0.00000 -0.00025 1.05218 D24 -1.08214 0.00004 0.00218 0.00050 0.00264 -1.07951 D25 -3.11158 -0.00002 0.00066 0.00042 0.00107 -3.11051 D26 -3.11913 -0.00002 -0.00013 -0.00004 -0.00016 -3.11929 D27 1.02948 0.00006 0.00229 0.00046 0.00273 1.03221 D28 -0.99996 0.00000 0.00077 0.00038 0.00116 -0.99880 D29 1.02972 0.00000 -0.00049 0.00049 0.00001 1.02973 D30 -2.12360 -0.00002 -0.00131 -0.00022 -0.00153 -2.12513 D31 3.13344 -0.00002 -0.00024 0.00018 -0.00007 3.13337 D32 -0.01989 -0.00004 -0.00107 -0.00054 -0.00160 -0.02149 D33 -1.00817 -0.00003 -0.00023 0.00022 -0.00003 -1.00820 D34 2.12170 -0.00004 -0.00105 -0.00050 -0.00157 2.12013 D35 -0.97596 0.00002 0.00045 -0.00003 0.00041 -0.97555 D36 1.17065 0.00002 0.00050 0.00027 0.00076 1.17141 D37 -3.02020 -0.00001 0.00006 0.00039 0.00042 -3.01978 D38 -3.11092 0.00001 0.00028 0.00015 0.00045 -3.11047 D39 -0.96431 0.00001 0.00034 0.00045 0.00079 -0.96351 D40 1.12803 -0.00002 -0.00011 0.00057 0.00045 1.12848 D41 1.05219 0.00001 0.00013 0.00033 0.00047 1.05266 D42 -3.08438 0.00001 0.00019 0.00063 0.00082 -3.08356 D43 -0.99205 -0.00002 -0.00026 0.00074 0.00048 -0.99157 D44 3.09056 -0.00002 -0.00207 -0.00044 -0.00247 3.08809 D45 -1.16310 0.00002 -0.00059 -0.00044 -0.00103 -1.16413 D46 0.95622 0.00004 0.00025 -0.00016 0.00009 0.95630 D47 1.08242 -0.00006 -0.00232 -0.00077 -0.00304 1.07938 D48 3.11195 -0.00002 -0.00084 -0.00077 -0.00160 3.11035 D49 -1.05192 -0.00001 0.00000 -0.00048 -0.00048 -1.05241 D50 -1.02951 -0.00003 -0.00228 -0.00044 -0.00269 -1.03220 D51 1.00002 0.00001 -0.00081 -0.00044 -0.00125 0.99877 D52 3.11933 0.00002 0.00003 -0.00015 -0.00013 3.11920 D53 0.00011 -0.00001 -0.00006 -0.00011 -0.00017 -0.00005 D54 -2.12094 0.00000 0.00021 -0.00065 -0.00044 -2.12138 D55 2.14121 0.00000 0.00018 -0.00049 -0.00032 2.14089 D56 2.12104 0.00000 -0.00026 0.00055 0.00029 2.12134 D57 -0.00001 0.00001 0.00001 0.00001 0.00002 0.00000 D58 -2.02105 0.00001 -0.00002 0.00017 0.00014 -2.02090 D59 -2.14110 0.00000 -0.00024 0.00038 0.00015 -2.14095 D60 2.02103 0.00001 0.00002 -0.00016 -0.00013 2.02091 D61 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 D62 -1.89040 0.00000 0.00048 0.00104 0.00151 -1.88888 D63 2.27797 -0.00001 0.00097 0.00037 0.00134 2.27931 D64 0.19994 -0.00001 0.00084 0.00048 0.00133 0.20127 D65 1.89014 0.00004 -0.00036 -0.00079 -0.00114 1.88900 D66 -0.19993 -0.00001 -0.00084 -0.00048 -0.00133 -0.20126 D67 -2.27793 0.00000 -0.00099 -0.00041 -0.00140 -2.27933 D68 -1.43313 0.00001 0.00049 -0.00101 -0.00056 -1.43369 D69 2.79764 -0.00002 -0.00044 -0.00130 -0.00177 2.79588 D70 0.67966 -0.00002 -0.00069 -0.00137 -0.00210 0.67756 D71 0.00004 -0.00002 -0.00002 -0.00004 -0.00006 -0.00002 D72 2.10876 -0.00005 -0.00132 -0.00090 -0.00220 2.10656 D73 -2.09815 -0.00002 -0.00077 -0.00071 -0.00146 -2.09961 D74 -2.10845 0.00002 0.00117 0.00061 0.00176 -2.10669 D75 0.00026 -0.00001 -0.00013 -0.00025 -0.00038 -0.00012 D76 2.07654 0.00001 0.00043 -0.00006 0.00036 2.07691 D77 2.09834 0.00000 0.00067 0.00053 0.00118 2.09952 D78 -2.07613 -0.00002 -0.00063 -0.00033 -0.00096 -2.07709 D79 0.00015 0.00000 -0.00008 -0.00014 -0.00022 -0.00007 D80 -0.74280 0.00002 0.00001 0.00141 0.00154 -0.74127 D81 1.01313 0.00000 0.00093 0.00203 0.00286 1.01599 D82 1.43284 0.00000 -0.00035 0.00128 0.00097 1.43382 D83 -0.68016 0.00005 0.00094 0.00184 0.00282 -0.67734 D84 -2.79801 0.00003 0.00063 0.00165 0.00230 -2.79571 D85 0.74296 -0.00003 -0.00009 -0.00156 -0.00176 0.74120 D86 -1.01323 0.00003 -0.00087 -0.00194 -0.00272 -1.01595 D87 0.33391 0.00000 0.00149 0.00074 0.00224 0.33614 D88 2.40344 -0.00001 0.00211 0.00006 0.00221 2.40565 D89 -1.78020 -0.00002 0.00133 0.00090 0.00228 -1.77792 D90 -0.33392 0.00001 -0.00149 -0.00074 -0.00223 -0.33614 D91 -2.40345 0.00001 -0.00211 -0.00006 -0.00220 -2.40565 D92 1.78023 0.00001 -0.00134 -0.00093 -0.00233 1.77791 D93 0.49079 0.00000 -0.00056 -0.00110 -0.00147 0.48931 D94 1.60098 -0.00003 0.00065 0.00039 0.00090 1.60188 D95 -1.60072 0.00001 -0.00078 -0.00063 -0.00127 -1.60199 D96 -0.49053 -0.00003 0.00043 0.00086 0.00110 -0.48942 D97 2.58664 0.00001 -0.00068 -0.00088 -0.00140 2.58524 D98 -2.58635 -0.00003 0.00053 0.00061 0.00097 -2.58538 Item Value Threshold Converged? Maximum Force 0.000197 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.008044 0.001800 NO RMS Displacement 0.001371 0.001200 NO Predicted change in Energy=-1.616350D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.810178 0.941841 -0.000265 2 6 0 -2.024188 1.567877 0.654088 3 6 0 -2.024398 -1.023575 0.653948 4 6 0 -0.810322 -0.397608 -0.000370 5 1 0 -0.010102 1.547685 -0.417594 6 1 0 -0.010318 -1.003525 -0.417729 7 6 0 -3.258276 1.049519 -0.130566 8 1 0 -3.242299 1.457641 -1.145863 9 6 0 -3.258190 -0.505471 -0.130460 10 1 0 -3.242164 -0.913746 -1.145688 11 1 0 -2.000301 -2.117127 0.631383 12 1 0 -2.000024 2.661435 0.631593 13 6 0 -2.104253 -0.505143 2.117011 14 1 0 -3.007674 -0.905034 2.588825 15 1 0 -1.251030 -0.896336 2.680039 16 6 0 -2.104144 1.049335 2.117101 17 1 0 -3.007581 1.449250 2.588864 18 1 0 -1.250920 1.440394 2.680221 19 8 0 -4.509919 -0.872864 0.450247 20 8 0 -4.510051 1.416865 0.450091 21 6 0 -5.107988 0.272007 1.021710 22 1 0 -6.179237 0.271930 0.786210 23 1 0 -4.973305 0.272070 2.115862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514569 0.000000 3 C 2.401080 2.591452 0.000000 4 C 1.339450 2.401025 1.514578 0.000000 5 H 1.086891 2.281546 3.437581 2.144433 0.000000 6 H 2.144412 3.437524 2.281538 1.086890 2.551210 7 C 2.453927 1.551564 2.536855 2.846684 3.298665 8 H 2.737455 2.176183 3.298338 3.266285 3.314451 9 C 2.846828 2.537134 1.551119 2.453695 3.853307 10 H 3.266459 3.298653 2.175707 2.737153 4.127346 11 H 3.342553 3.685152 1.094051 2.184470 4.300243 12 H 2.184487 1.094056 3.685158 3.342532 2.510184 13 C 2.872500 2.538498 1.554253 2.483772 3.876054 14 H 3.865659 3.290250 2.173622 3.433623 4.903042 15 H 3.279828 3.282468 2.172403 2.761801 4.136238 16 C 2.483775 1.554247 2.538529 2.872508 3.325363 17 H 3.433603 2.173590 3.290198 3.865613 4.246570 18 H 2.761849 2.172420 3.282559 3.279931 3.338802 19 O 4.145383 3.489646 2.498403 3.757118 5.182717 20 O 3.757330 2.498787 3.489380 4.145265 4.584707 21 C 4.468141 3.365152 3.364863 4.467993 5.448613 22 H 5.467551 4.354465 4.354137 5.467379 6.413651 23 H 4.717861 3.537399 3.537221 4.717767 5.716552 6 7 8 9 10 6 H 0.000000 7 C 3.853140 0.000000 8 H 4.127132 1.094370 0.000000 9 C 3.298372 1.554990 2.210227 0.000000 10 H 3.314033 2.210236 2.371387 1.094364 0.000000 11 H 2.510135 3.491521 4.180925 2.181771 2.479583 12 H 4.300226 2.182283 2.480266 3.491848 4.181335 13 C 3.325336 2.966539 3.974169 2.526400 3.479512 14 H 4.246553 3.358299 4.425514 2.759877 3.741878 15 H 3.338715 3.964201 4.913643 3.475683 4.312900 16 C 3.876042 2.526663 3.479805 2.966610 3.974238 17 H 4.902988 2.760060 3.742105 3.358342 4.425568 18 H 4.136318 3.476030 4.313329 3.964272 4.913716 19 O 4.584415 2.366328 3.096074 1.427943 2.038598 20 O 5.182567 1.427952 2.038609 2.366341 3.096093 21 C 5.448413 2.313806 3.095948 2.313810 3.095953 22 H 6.413409 3.158660 3.710043 3.158662 3.710048 23 H 5.716420 2.931243 3.878247 2.931237 3.878236 11 12 13 14 15 11 H 0.000000 12 H 4.778563 0.000000 13 C 2.194628 3.499222 0.000000 14 H 2.513076 4.191159 1.094847 0.000000 15 H 2.499746 4.173112 1.094542 1.759032 0.000000 16 C 3.499232 2.194639 1.554478 2.204189 2.197803 17 H 4.191108 2.513060 2.204154 2.354283 2.931818 18 H 4.173161 2.499795 2.197840 2.931820 2.336730 19 O 2.806988 4.338632 2.949669 2.613674 3.948782 20 O 4.338296 2.807514 3.501515 3.496075 4.576548 21 C 3.939294 3.939669 3.290299 2.872733 4.357890 22 H 4.816126 4.816582 4.356646 3.833207 5.407278 23 H 4.092761 4.092984 2.972460 2.339439 3.941928 16 17 18 19 20 16 C 0.000000 17 H 1.094847 0.000000 18 H 1.094543 1.759057 0.000000 19 O 3.501571 3.496128 4.576573 0.000000 20 O 2.949981 2.613966 3.949174 2.289728 0.000000 21 C 3.290470 2.872904 4.358068 1.412440 1.412436 22 H 4.356835 3.833411 5.407485 2.051840 2.051836 23 H 2.972579 2.339562 3.942034 2.073613 2.073632 21 22 23 21 C 0.000000 22 H 1.096829 0.000000 23 H 1.102410 1.795061 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.017863 0.669543 -0.670676 2 6 0 0.797531 1.295744 -0.028352 3 6 0 0.797110 -1.295708 -0.028232 4 6 0 2.017611 -0.669906 -0.670647 5 1 0 2.822052 1.275280 -1.080182 6 1 0 2.821630 -1.275930 -1.080060 7 6 0 -0.428827 0.777405 -0.825048 8 1 0 -0.402837 1.185422 -1.840179 9 6 0 -0.428869 -0.777585 -0.824783 10 1 0 -0.402896 -1.185965 -1.839762 11 1 0 0.821339 -2.389265 -0.050448 12 1 0 0.822003 2.389298 -0.050720 13 6 0 0.702919 -0.777120 1.433924 14 1 0 -0.205128 -1.176890 1.896875 15 1 0 1.550535 -1.168324 2.005351 16 6 0 0.703154 0.777358 1.433856 17 1 0 -0.204844 1.177394 1.896675 18 1 0 1.550834 1.168406 2.005297 19 8 0 -1.686275 -1.144817 -0.256371 20 8 0 -1.686220 1.144911 -0.256761 21 6 0 -2.289840 0.000160 0.309069 22 1 0 -3.358722 0.000145 0.063050 23 1 0 -2.165919 0.000324 1.404492 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0107906 1.1807705 1.0821992 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 676.8267296559 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= 7.27D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_2\IRC calcs\exo\E2_exo_IRCTSE_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000169 0.000217 0.000110 Ang= 0.03 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) = -500.584879836 A.U. after 8 cycles NFock= 8 Conv=0.56D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000048998 0.000113341 -0.000043330 2 6 -0.000052840 -0.000073048 -0.000001990 3 6 0.000068525 0.000009819 0.000089836 4 6 -0.000020435 -0.000117873 -0.000039501 5 1 0.000016118 0.000012499 0.000041550 6 1 0.000014596 -0.000014994 0.000039172 7 6 0.000069721 -0.000003381 0.000055533 8 1 0.000007818 -0.000008080 0.000041370 9 6 -0.000031974 0.000076382 -0.000035087 10 1 -0.000009158 0.000018963 0.000025544 11 1 -0.000002945 -0.000002574 -0.000007978 12 1 -0.000020200 -0.000006235 -0.000019782 13 6 0.000027193 -0.000012839 -0.000029540 14 1 -0.000029415 0.000013295 -0.000059951 15 1 0.000010276 0.000006469 -0.000000987 16 6 0.000002625 0.000009380 -0.000046268 17 1 -0.000027659 -0.000009472 -0.000055645 18 1 0.000009352 -0.000008201 -0.000000870 19 8 -0.000001317 -0.000109111 -0.000026718 20 8 0.000020906 0.000107716 -0.000031150 21 6 -0.000011759 -0.000004894 0.000026974 22 1 0.000027816 0.000000512 0.000000851 23 1 -0.000018246 0.000002324 0.000077967 ------------------------------------------------------------------- Cartesian Forces: Max 0.000117873 RMS 0.000042498 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000097000 RMS 0.000019665 Search for a local minimum. Step number 19 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 DE= -2.86D-06 DEPred=-1.62D-06 R= 1.77D+00 TightC=F SS= 1.41D+00 RLast= 2.42D-02 DXNew= 2.4823D+00 7.2508D-02 Trust test= 1.77D+00 RLast= 2.42D-02 DXMaxT set to 1.48D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00112 0.01001 0.01074 0.01356 0.01786 Eigenvalues --- 0.02106 0.02416 0.02648 0.02687 0.03035 Eigenvalues --- 0.03519 0.03561 0.04027 0.04416 0.04695 Eigenvalues --- 0.05016 0.05059 0.05071 0.05436 0.05509 Eigenvalues --- 0.05583 0.05746 0.06350 0.06424 0.06711 Eigenvalues --- 0.07078 0.07223 0.07500 0.07942 0.08506 Eigenvalues --- 0.08658 0.09367 0.10111 0.12895 0.13295 Eigenvalues --- 0.15136 0.15554 0.16004 0.18514 0.20243 Eigenvalues --- 0.22380 0.24195 0.25134 0.26927 0.30107 Eigenvalues --- 0.31411 0.32042 0.32587 0.32712 0.33172 Eigenvalues --- 0.33900 0.34876 0.34967 0.35356 0.35380 Eigenvalues --- 0.36614 0.36819 0.37228 0.38122 0.38778 Eigenvalues --- 0.40144 0.43183 0.47389 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-2.04664889D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.98545 0.23740 -0.36221 0.04995 0.08941 Iteration 1 RMS(Cart)= 0.00042890 RMS(Int)= 0.00001766 Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00001766 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86212 -0.00003 0.00012 -0.00012 0.00000 2.86212 R2 2.53119 0.00009 -0.00008 0.00032 0.00023 2.53142 R3 2.05393 0.00000 -0.00001 0.00002 0.00001 2.05393 R4 2.93203 -0.00010 -0.00043 -0.00020 -0.00062 2.93141 R5 2.06747 -0.00001 -0.00002 0.00001 -0.00001 2.06746 R6 2.93710 -0.00006 0.00007 -0.00027 -0.00019 2.93691 R7 2.86214 -0.00003 0.00010 -0.00012 -0.00002 2.86211 R8 2.93119 0.00005 0.00029 0.00004 0.00034 2.93153 R9 2.06746 0.00000 -0.00001 0.00001 0.00000 2.06746 R10 2.93711 -0.00007 0.00006 -0.00027 -0.00020 2.93691 R11 2.05392 0.00000 -0.00001 0.00002 0.00001 2.05393 R12 2.06806 -0.00004 0.00003 -0.00012 -0.00009 2.06797 R13 2.93851 0.00000 -0.00029 0.00005 -0.00024 2.93827 R14 2.69844 0.00001 0.00007 0.00001 0.00007 2.69851 R15 2.06805 -0.00003 0.00004 -0.00012 -0.00008 2.06797 R16 2.69842 0.00002 0.00009 0.00001 0.00009 2.69851 R17 2.06896 0.00001 -0.00004 -0.00003 -0.00004 2.06892 R18 2.06838 0.00000 -0.00003 0.00000 -0.00004 2.06835 R19 2.93754 0.00000 0.00019 -0.00013 0.00011 2.93765 R20 4.42090 -0.00001 0.00063 -0.00231 -0.00171 4.41919 R21 2.06896 -0.00001 -0.00004 -0.00003 -0.00004 2.06892 R22 2.06839 0.00000 -0.00003 0.00000 -0.00004 2.06835 R23 4.42113 -0.00004 0.00043 -0.00238 -0.00197 4.41916 R24 2.66912 0.00005 -0.00005 0.00021 0.00015 2.66928 R25 2.66912 0.00007 -0.00004 0.00021 0.00016 2.66928 R26 2.07271 -0.00003 0.00007 -0.00012 -0.00005 2.07265 R27 2.08325 0.00001 0.00014 0.00001 0.00012 2.08337 A1 1.99686 0.00000 0.00003 -0.00005 -0.00002 1.99685 A2 2.12413 -0.00001 -0.00008 -0.00004 -0.00012 2.12400 A3 2.16212 0.00002 0.00004 0.00008 0.00012 2.16224 A4 1.85559 0.00003 0.00025 0.00013 0.00037 1.85596 A5 1.96770 -0.00001 -0.00007 0.00003 -0.00004 1.96767 A6 1.88600 -0.00001 -0.00009 0.00012 0.00003 1.88603 A7 1.91889 -0.00002 -0.00009 -0.00009 -0.00017 1.91872 A8 1.90038 0.00000 -0.00010 -0.00020 -0.00029 1.90009 A9 1.93261 0.00001 0.00010 0.00000 0.00010 1.93270 A10 1.85572 0.00001 0.00014 0.00009 0.00022 1.85594 A11 1.96767 -0.00001 -0.00004 0.00004 0.00000 1.96767 A12 1.88598 0.00000 -0.00007 0.00012 0.00005 1.88603 A13 1.91873 0.00001 0.00005 -0.00004 0.00001 1.91874 A14 1.90049 -0.00002 -0.00019 -0.00023 -0.00041 1.90008 A15 1.93259 0.00001 0.00012 0.00001 0.00012 1.93271 A16 1.99692 -0.00002 -0.00002 -0.00007 -0.00009 1.99684 A17 2.16208 0.00003 0.00008 0.00009 0.00017 2.16225 A18 2.12410 0.00000 -0.00006 -0.00003 -0.00009 2.12401 A19 1.91025 -0.00001 -0.00001 -0.00006 -0.00007 1.91018 A20 1.91135 0.00001 0.00011 0.00000 0.00011 1.91146 A21 1.98850 -0.00001 -0.00021 0.00006 -0.00017 1.98833 A22 1.95303 0.00000 0.00000 0.00001 0.00000 1.95303 A23 1.86933 -0.00001 0.00007 -0.00006 0.00001 1.86933 A24 1.83100 0.00001 0.00005 0.00006 0.00013 1.83112 A25 1.91144 -0.00001 0.00003 -0.00003 0.00000 1.91144 A26 1.91015 0.00001 0.00008 -0.00003 0.00005 1.91020 A27 1.98850 -0.00001 -0.00022 0.00006 -0.00017 1.98833 A28 1.95305 0.00000 -0.00002 0.00000 -0.00002 1.95302 A29 1.83099 0.00003 0.00006 0.00007 0.00013 1.83112 A30 1.86933 -0.00001 0.00007 -0.00006 0.00001 1.86933 A31 1.90310 0.00001 -0.00017 -0.00022 -0.00039 1.90271 A32 1.90176 -0.00001 0.00027 -0.00002 0.00025 1.90200 A33 1.91092 0.00000 -0.00005 0.00004 -0.00002 1.91090 A34 1.86609 0.00001 0.00042 0.00003 0.00044 1.86653 A35 1.94473 -0.00002 -0.00068 0.00018 -0.00048 1.94425 A36 1.93619 0.00001 0.00023 -0.00002 0.00021 1.93640 A37 2.00690 0.00003 0.00137 -0.00010 0.00127 2.00817 A38 1.91089 0.00001 -0.00002 0.00005 0.00001 1.91091 A39 1.90306 -0.00001 -0.00013 -0.00021 -0.00034 1.90272 A40 1.90179 0.00000 0.00024 -0.00003 0.00021 1.90200 A41 1.94468 0.00000 -0.00064 0.00020 -0.00042 1.94426 A42 1.93624 0.00000 0.00019 -0.00003 0.00016 1.93640 A43 1.86612 0.00000 0.00039 0.00002 0.00040 1.86652 A44 2.00690 0.00003 0.00137 -0.00010 0.00127 2.00817 A45 1.90410 -0.00002 0.00010 -0.00023 -0.00010 1.90400 A46 1.90409 -0.00002 0.00011 -0.00022 -0.00009 1.90400 A47 1.89021 0.00000 0.00007 0.00004 0.00015 1.89036 A48 1.90353 -0.00001 0.00005 -0.00009 -0.00004 1.90349 A49 1.92824 0.00001 0.00002 0.00003 0.00002 1.92826 A50 1.90353 0.00000 0.00005 -0.00009 -0.00004 1.90349 A51 1.92827 0.00000 0.00000 0.00002 -0.00001 1.92826 A52 1.90967 0.00000 -0.00019 0.00009 -0.00007 1.90959 A53 1.05450 0.00000 -0.00070 0.00077 0.00005 1.05455 A54 1.87893 -0.00003 -0.00108 0.00024 -0.00080 1.87813 A55 1.87899 -0.00004 -0.00113 0.00023 -0.00087 1.87812 D1 -1.02944 -0.00001 0.00009 -0.00001 0.00008 -1.02936 D2 -3.13320 0.00000 0.00008 -0.00002 0.00007 -3.13313 D3 1.00832 0.00000 0.00006 -0.00012 -0.00006 1.00826 D4 2.12527 0.00001 0.00067 0.00053 0.00119 2.12646 D5 0.02151 0.00002 0.00066 0.00053 0.00118 0.02269 D6 -2.12016 0.00002 0.00063 0.00042 0.00106 -2.11910 D7 -0.00006 0.00000 0.00005 0.00002 0.00007 0.00001 D8 -3.12806 0.00001 0.00051 0.00053 0.00104 -3.12702 D9 3.12809 -0.00002 -0.00054 -0.00054 -0.00108 3.12701 D10 0.00009 -0.00001 -0.00008 -0.00003 -0.00011 -0.00001 D11 -1.17137 0.00000 -0.00023 0.00003 -0.00020 -1.17156 D12 0.97558 0.00000 -0.00018 0.00000 -0.00017 0.97540 D13 3.01975 0.00002 -0.00017 0.00012 -0.00005 3.01971 D14 0.96361 0.00000 -0.00022 0.00011 -0.00011 0.96349 D15 3.11055 0.00000 -0.00016 0.00007 -0.00009 3.11046 D16 -1.12846 0.00002 -0.00016 0.00019 0.00004 -1.12842 D17 3.08371 0.00000 -0.00021 -0.00007 -0.00028 3.08343 D18 -1.05253 0.00000 -0.00015 -0.00010 -0.00026 -1.05279 D19 0.99165 0.00002 -0.00015 0.00001 -0.00013 0.99151 D20 -0.95633 -0.00002 -0.00006 0.00004 -0.00002 -0.95635 D21 -3.08802 -0.00002 0.00083 -0.00010 0.00071 -3.08731 D22 1.16416 -0.00002 0.00030 0.00001 0.00031 1.16447 D23 1.05218 0.00001 0.00013 0.00015 0.00028 1.05246 D24 -1.07951 0.00001 0.00102 0.00001 0.00101 -1.07850 D25 -3.11051 0.00001 0.00049 0.00012 0.00061 -3.10990 D26 -3.11929 -0.00001 0.00002 -0.00008 -0.00006 -3.11935 D27 1.03221 0.00000 0.00091 -0.00022 0.00067 1.03288 D28 -0.99880 0.00000 0.00038 -0.00011 0.00027 -0.99853 D29 1.02973 -0.00002 -0.00035 -0.00007 -0.00041 1.02932 D30 -2.12513 -0.00003 -0.00079 -0.00057 -0.00136 -2.12648 D31 3.13337 -0.00001 -0.00023 -0.00003 -0.00026 3.13311 D32 -0.02149 -0.00002 -0.00067 -0.00053 -0.00120 -0.02269 D33 -1.00820 -0.00001 -0.00016 0.00009 -0.00008 -1.00828 D34 2.12013 -0.00002 -0.00060 -0.00041 -0.00102 2.11911 D35 -0.97555 -0.00001 0.00015 -0.00001 0.00014 -0.97541 D36 1.17141 -0.00001 0.00019 -0.00005 0.00014 1.17156 D37 -3.01978 -0.00003 0.00020 -0.00011 0.00008 -3.01970 D38 -3.11047 0.00000 0.00009 -0.00010 0.00000 -3.11047 D39 -0.96351 0.00000 0.00014 -0.00013 0.00001 -0.96351 D40 1.12848 -0.00002 0.00014 -0.00020 -0.00006 1.12842 D41 1.05266 -0.00001 0.00004 0.00007 0.00011 1.05277 D42 -3.08356 -0.00001 0.00008 0.00003 0.00012 -3.08345 D43 -0.99157 -0.00003 0.00009 -0.00003 0.00005 -0.99152 D44 3.08809 0.00000 -0.00089 0.00008 -0.00079 3.08730 D45 -1.16413 0.00001 -0.00033 -0.00002 -0.00035 -1.16447 D46 0.95630 0.00001 0.00009 -0.00003 0.00005 0.95636 D47 1.07938 0.00000 -0.00091 0.00002 -0.00087 1.07851 D48 3.11035 0.00000 -0.00035 -0.00007 -0.00042 3.10993 D49 -1.05241 0.00001 0.00007 -0.00009 -0.00002 -1.05243 D50 -1.03220 -0.00001 -0.00092 0.00022 -0.00069 -1.03288 D51 0.99877 0.00000 -0.00036 0.00012 -0.00024 0.99853 D52 3.11920 0.00000 0.00006 0.00011 0.00016 3.11936 D53 -0.00005 0.00000 0.00004 0.00002 0.00006 0.00001 D54 -2.12138 0.00000 -0.00006 0.00007 0.00001 -2.12137 D55 2.14089 0.00000 -0.00017 0.00011 -0.00007 2.14083 D56 2.12134 0.00000 0.00010 -0.00006 0.00004 2.12138 D57 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 D58 -2.02090 0.00000 -0.00011 0.00003 -0.00008 -2.02099 D59 -2.14095 -0.00001 0.00021 -0.00009 0.00013 -2.14082 D60 2.02091 -0.00001 0.00011 -0.00003 0.00008 2.02098 D61 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 D62 -1.88888 -0.00002 -0.00081 0.00035 -0.00047 -1.88935 D63 2.27931 0.00001 -0.00071 0.00043 -0.00028 2.27903 D64 0.20127 0.00000 -0.00076 0.00042 -0.00034 0.20092 D65 1.88900 0.00000 0.00071 -0.00038 0.00033 1.88933 D66 -0.20126 0.00000 0.00076 -0.00042 0.00034 -0.20092 D67 -2.27933 0.00000 0.00072 -0.00043 0.00030 -2.27903 D68 -1.43369 -0.00003 0.00025 -0.00080 -0.00056 -1.43425 D69 2.79588 -0.00002 -0.00021 -0.00067 -0.00089 2.79499 D70 0.67756 -0.00003 -0.00036 -0.00078 -0.00115 0.67641 D71 -0.00002 0.00001 0.00002 0.00001 0.00002 0.00000 D72 2.10656 0.00001 -0.00058 -0.00010 -0.00067 2.10588 D73 -2.09961 0.00001 -0.00039 0.00003 -0.00035 -2.09996 D74 -2.10669 0.00001 0.00070 0.00014 0.00083 -2.10586 D75 -0.00012 0.00001 0.00010 0.00003 0.00013 0.00002 D76 2.07691 0.00001 0.00030 0.00016 0.00046 2.07736 D77 2.09952 0.00000 0.00046 -0.00001 0.00045 2.09997 D78 -2.07709 0.00000 -0.00014 -0.00011 -0.00025 -2.07734 D79 -0.00007 0.00000 0.00006 0.00002 0.00008 0.00001 D80 -0.74127 0.00002 0.00026 0.00072 0.00103 -0.74024 D81 1.01599 -0.00001 -0.00056 0.00103 0.00043 1.01642 D82 1.43382 0.00002 -0.00037 0.00076 0.00041 1.43423 D83 -0.67734 0.00001 0.00017 0.00071 0.00090 -0.67644 D84 -2.79571 0.00002 0.00007 0.00063 0.00070 -2.79501 D85 0.74120 -0.00002 -0.00021 -0.00070 -0.00095 0.74025 D86 -1.01595 0.00000 0.00052 -0.00104 -0.00048 -1.01642 D87 0.33614 0.00000 -0.00129 0.00072 -0.00057 0.33558 D88 2.40565 -0.00001 -0.00115 0.00059 -0.00055 2.40509 D89 -1.77792 -0.00001 -0.00134 0.00066 -0.00066 -1.77858 D90 -0.33614 0.00000 0.00128 -0.00072 0.00056 -0.33558 D91 -2.40565 0.00001 0.00115 -0.00059 0.00055 -2.40510 D92 1.77791 0.00001 0.00135 -0.00065 0.00068 1.77858 D93 0.48931 0.00002 0.00063 -0.00040 0.00030 0.48961 D94 1.60188 0.00000 -0.00043 0.00051 0.00002 1.60190 D95 -1.60199 0.00001 0.00053 -0.00048 0.00011 -1.60188 D96 -0.48942 -0.00001 -0.00053 0.00043 -0.00017 -0.48959 D97 2.58524 0.00001 0.00059 -0.00044 0.00021 2.58546 D98 -2.58538 0.00000 -0.00047 0.00048 -0.00006 -2.58544 Item Value Threshold Converged? Maximum Force 0.000097 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.002091 0.001800 NO RMS Displacement 0.000429 0.001200 YES Predicted change in Energy=-4.369012D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.810059 0.941848 -0.000523 2 6 0 -2.024186 1.567766 0.653722 3 6 0 -2.024151 -1.023663 0.653729 4 6 0 -0.810036 -0.397724 -0.000515 5 1 0 -0.009623 1.547871 -0.416912 6 1 0 -0.009588 -1.003730 -0.416906 7 6 0 -3.258256 1.049502 -0.130372 8 1 0 -3.242573 1.457689 -1.145596 9 6 0 -3.258264 -0.505362 -0.130394 10 1 0 -3.242588 -0.913518 -1.145632 11 1 0 -2.000119 -2.117216 0.631072 12 1 0 -2.000168 2.661318 0.631066 13 6 0 -2.104204 -0.505217 2.116663 14 1 0 -3.008175 -0.904658 2.587752 15 1 0 -1.251335 -0.896516 2.680117 16 6 0 -2.104223 1.049321 2.116659 17 1 0 -3.008193 1.448750 2.587757 18 1 0 -1.251356 1.440636 2.680103 19 8 0 -4.509781 -0.872924 0.450775 20 8 0 -4.509768 1.417061 0.450806 21 6 0 -5.107827 0.272063 1.022229 22 1 0 -6.179014 0.272074 0.786583 23 1 0 -4.973374 0.272050 2.116473 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514567 0.000000 3 C 2.401104 2.591429 0.000000 4 C 1.339572 2.401111 1.514566 0.000000 5 H 1.086895 2.281472 3.437642 2.144618 0.000000 6 H 2.144621 3.437650 2.281473 1.086895 2.551601 7 C 2.454000 1.551235 2.536896 2.846947 3.299105 8 H 2.737592 2.175806 3.298368 3.266650 3.315280 9 C 2.846927 2.536858 1.551296 2.454033 3.853768 10 H 3.266627 3.298325 2.175872 2.737635 4.128139 11 H 3.342608 3.685130 1.094052 2.184457 4.300373 12 H 2.184455 1.094051 3.685129 3.342611 2.510038 13 C 2.872506 2.538476 1.554147 2.483721 3.875751 14 H 3.865290 3.289618 2.173226 3.433355 4.902471 15 H 3.280264 3.282721 2.172478 2.762123 4.136237 16 C 2.483721 1.554147 2.538472 2.872505 3.324888 17 H 3.433357 2.173230 3.289625 3.865296 4.246091 18 H 2.762116 2.172475 3.282709 3.280251 3.338398 19 O 4.145480 3.489461 2.498453 3.757338 5.183102 20 O 3.757309 2.498400 3.489498 4.145497 4.584904 21 C 4.468271 3.365039 3.365079 4.468291 5.448899 22 H 5.467524 4.354201 4.354248 5.467548 6.413848 23 H 4.718420 3.537828 3.537853 4.718433 5.717043 6 7 8 9 10 6 H 0.000000 7 C 3.853791 0.000000 8 H 4.128168 1.094323 0.000000 9 C 3.299145 1.554865 2.210080 0.000000 10 H 3.315339 2.210078 2.371207 1.094324 0.000000 11 H 2.510045 3.491534 4.180932 2.181933 2.479777 12 H 4.300376 2.181862 2.479682 3.491489 4.180875 13 C 3.324892 2.966168 3.973817 2.526088 3.479252 14 H 4.246093 3.357005 4.424197 2.758677 3.740746 15 H 3.338409 3.964034 4.913592 3.475592 4.312972 16 C 3.875753 2.526052 3.479211 2.966159 3.973808 17 H 4.902478 2.758651 3.740714 3.356998 4.424189 18 H 4.136227 3.475543 4.312912 3.964024 4.913583 19 O 4.584944 2.366383 3.096122 1.427989 2.038612 20 O 5.183123 1.427988 2.038611 2.366382 3.096119 21 C 5.448927 2.313831 3.095860 2.313831 3.095859 22 H 6.413882 3.158486 3.709675 3.158486 3.709674 23 H 5.717061 2.931616 3.878467 2.931617 3.878468 11 12 13 14 15 11 H 0.000000 12 H 4.778534 0.000000 13 C 2.194620 3.499253 0.000000 14 H 2.512980 4.190571 1.094824 0.000000 15 H 2.499874 4.173433 1.094523 1.759286 0.000000 16 C 3.499252 2.194618 1.554539 2.203882 2.197996 17 H 4.190579 2.512981 2.203887 2.353409 2.931784 18 H 4.173427 2.499867 2.197991 2.931783 2.337152 19 O 2.806986 4.338379 2.949100 2.611991 3.948163 20 O 4.338426 2.806913 3.500995 3.494524 4.576008 21 C 3.939481 3.939428 3.289939 2.871250 4.357373 22 H 4.816228 4.816164 4.356303 3.831857 5.406764 23 H 4.093318 4.093286 2.972588 2.338536 3.941677 16 17 18 19 20 16 C 0.000000 17 H 1.094824 0.000000 18 H 1.094523 1.759282 0.000000 19 O 3.500986 3.494515 4.576003 0.000000 20 O 2.949057 2.611951 3.948109 2.289985 0.000000 21 C 3.289915 2.871225 4.357348 1.412522 1.412522 22 H 4.356276 3.831828 5.406735 2.051860 2.051859 23 H 2.972570 2.338518 3.941661 2.073749 2.073746 21 22 23 21 C 0.000000 22 H 1.096801 0.000000 23 H 1.102473 1.795042 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.018080 0.669812 -0.670193 2 6 0 0.797348 1.295712 -0.028339 3 6 0 0.797407 -1.295717 -0.028357 4 6 0 2.018115 -0.669760 -0.670198 5 1 0 2.822709 1.275846 -1.078404 6 1 0 2.822768 -1.275755 -1.078422 7 6 0 -0.428668 0.777445 -0.824964 8 1 0 -0.402653 1.185641 -1.839972 9 6 0 -0.428662 -0.777420 -0.825001 10 1 0 -0.402645 -1.185566 -1.840031 11 1 0 0.821679 -2.389269 -0.050778 12 1 0 0.821586 2.389265 -0.050739 13 6 0 0.702456 -0.777286 1.433692 14 1 0 -0.206261 -1.176740 1.895547 15 1 0 1.549548 -1.168582 2.005796 16 6 0 0.702423 0.777252 1.433701 17 1 0 -0.206301 1.176669 1.895575 18 1 0 1.549505 1.168570 2.005805 19 8 0 -1.686028 -1.144999 -0.256610 20 8 0 -1.686037 1.144986 -0.256556 21 6 0 -2.289873 -0.000022 0.308736 22 1 0 -3.358605 -0.000020 0.062194 23 1 0 -2.166569 -0.000045 1.404292 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0110484 1.1808902 1.0821844 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 676.8435772413 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= 7.27D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_2\IRC calcs\exo\E2_exo_IRCTSE_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000059 0.000118 -0.000039 Ang= -0.02 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) = -500.584880260 A.U. after 7 cycles NFock= 7 Conv=0.52D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000026066 -0.000011023 -0.000011478 2 6 0.000033771 -0.000028754 0.000022935 3 6 0.000016984 0.000037540 0.000010249 4 6 -0.000030030 0.000011588 -0.000011896 5 1 0.000006235 -0.000001886 0.000015788 6 1 0.000006452 0.000002275 0.000016093 7 6 0.000001866 0.000000216 -0.000015250 8 1 -0.000006648 -0.000006829 0.000002113 9 6 0.000015936 -0.000010243 -0.000002582 10 1 -0.000004262 0.000005328 0.000004321 11 1 -0.000008651 -0.000000587 -0.000006830 12 1 -0.000006249 0.000001820 -0.000005203 13 6 -0.000009686 0.000041795 -0.000023777 14 1 0.000002456 -0.000027069 -0.000011723 15 1 0.000006336 0.000004613 0.000010878 16 6 -0.000006195 -0.000041279 -0.000021384 17 1 0.000002178 0.000026491 -0.000012269 18 1 0.000006470 -0.000004380 0.000010877 19 8 0.000008915 -0.000016025 -0.000020664 20 8 0.000006131 0.000016221 -0.000020091 21 6 -0.000013789 0.000000664 0.000039111 22 1 0.000009028 -0.000000169 -0.000003965 23 1 -0.000011183 -0.000000307 0.000034746 ------------------------------------------------------------------- Cartesian Forces: Max 0.000041795 RMS 0.000016713 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000029596 RMS 0.000006995 Search for a local minimum. Step number 20 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 DE= -4.24D-07 DEPred=-4.37D-07 R= 9.71D-01 Trust test= 9.71D-01 RLast= 6.42D-03 DXMaxT set to 1.48D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00120 0.00921 0.01074 0.01179 0.01786 Eigenvalues --- 0.02107 0.02437 0.02655 0.02746 0.02993 Eigenvalues --- 0.03526 0.03611 0.04037 0.04418 0.04722 Eigenvalues --- 0.05034 0.05071 0.05107 0.05432 0.05584 Eigenvalues --- 0.05621 0.05758 0.06351 0.06489 0.06729 Eigenvalues --- 0.07078 0.07278 0.07494 0.07944 0.08580 Eigenvalues --- 0.08779 0.09661 0.10141 0.13077 0.13573 Eigenvalues --- 0.15454 0.15971 0.16281 0.18515 0.19761 Eigenvalues --- 0.22310 0.24296 0.25182 0.26954 0.30216 Eigenvalues --- 0.31338 0.32126 0.32587 0.32719 0.33223 Eigenvalues --- 0.33869 0.34882 0.34995 0.35356 0.35387 Eigenvalues --- 0.36646 0.36806 0.36846 0.38148 0.38806 Eigenvalues --- 0.40146 0.43381 0.47600 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-2.36015798D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.13692 -0.08653 -0.09248 0.04591 -0.00382 Iteration 1 RMS(Cart)= 0.00018190 RMS(Int)= 0.00000046 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86212 -0.00003 0.00000 -0.00003 -0.00003 2.86208 R2 2.53142 -0.00003 0.00003 -0.00011 -0.00008 2.53135 R3 2.05393 0.00000 0.00000 -0.00001 -0.00001 2.05393 R4 2.93141 0.00001 0.00003 0.00001 0.00004 2.93145 R5 2.06746 0.00000 0.00000 0.00001 0.00001 2.06746 R6 2.93691 -0.00001 -0.00004 -0.00002 -0.00006 2.93685 R7 2.86211 -0.00003 0.00000 -0.00003 -0.00003 2.86208 R8 2.93153 -0.00001 -0.00009 0.00003 -0.00006 2.93146 R9 2.06746 0.00000 0.00000 0.00001 0.00000 2.06746 R10 2.93691 -0.00001 -0.00004 -0.00002 -0.00006 2.93685 R11 2.05393 0.00000 0.00000 -0.00001 -0.00001 2.05393 R12 2.06797 0.00000 -0.00001 0.00000 -0.00001 2.06796 R13 2.93827 -0.00001 -0.00005 0.00002 -0.00003 2.93824 R14 2.69851 0.00000 0.00001 0.00001 0.00002 2.69853 R15 2.06797 -0.00001 -0.00002 0.00000 -0.00001 2.06796 R16 2.69851 0.00000 0.00001 0.00001 0.00002 2.69853 R17 2.06892 0.00001 0.00000 -0.00001 -0.00001 2.06890 R18 2.06835 0.00001 -0.00001 0.00002 0.00002 2.06837 R19 2.93765 -0.00003 0.00002 -0.00011 -0.00008 2.93757 R20 4.41919 0.00000 0.00038 -0.00100 -0.00063 4.41856 R21 2.06892 0.00001 0.00000 -0.00001 -0.00001 2.06890 R22 2.06835 0.00001 0.00000 0.00002 0.00002 2.06837 R23 4.41916 0.00000 0.00041 -0.00101 -0.00060 4.41856 R24 2.66928 0.00002 0.00004 0.00004 0.00008 2.66936 R25 2.66928 0.00002 0.00004 0.00004 0.00008 2.66936 R26 2.07265 -0.00001 -0.00001 -0.00002 -0.00002 2.07263 R27 2.08337 0.00001 0.00002 0.00006 0.00008 2.08345 A1 1.99685 0.00000 -0.00002 -0.00001 -0.00002 1.99682 A2 2.12400 0.00000 -0.00002 0.00001 -0.00002 2.12399 A3 2.16224 0.00000 0.00004 0.00000 0.00003 2.16227 A4 1.85596 0.00000 0.00005 0.00006 0.00011 1.85608 A5 1.96767 0.00000 0.00000 0.00000 -0.00001 1.96766 A6 1.88603 0.00000 0.00001 0.00001 0.00002 1.88605 A7 1.91872 0.00000 -0.00001 -0.00007 -0.00008 1.91864 A8 1.90009 0.00000 -0.00007 -0.00002 -0.00009 1.90000 A9 1.93270 0.00000 0.00002 0.00001 0.00004 1.93274 A10 1.85594 0.00000 0.00007 0.00006 0.00013 1.85607 A11 1.96767 0.00000 -0.00001 0.00000 -0.00001 1.96766 A12 1.88603 0.00000 0.00001 0.00001 0.00002 1.88605 A13 1.91874 -0.00001 -0.00003 -0.00006 -0.00010 1.91864 A14 1.90008 0.00000 -0.00006 -0.00002 -0.00008 1.90000 A15 1.93271 0.00000 0.00002 0.00001 0.00003 1.93274 A16 1.99684 0.00000 -0.00001 -0.00001 -0.00001 1.99682 A17 2.16225 0.00000 0.00003 0.00000 0.00003 2.16227 A18 2.12401 0.00000 -0.00003 0.00001 -0.00002 2.12399 A19 1.91018 0.00001 0.00001 0.00008 0.00009 1.91027 A20 1.91146 -0.00001 0.00000 -0.00004 -0.00003 1.91142 A21 1.98833 0.00000 -0.00006 0.00001 -0.00005 1.98828 A22 1.95303 0.00000 -0.00001 -0.00001 -0.00002 1.95301 A23 1.86933 0.00000 0.00002 0.00000 0.00001 1.86935 A24 1.83112 0.00001 0.00003 -0.00004 0.00000 1.83112 A25 1.91144 0.00000 0.00001 -0.00004 -0.00002 1.91142 A26 1.91020 0.00001 0.00000 0.00008 0.00008 1.91027 A27 1.98833 0.00000 -0.00006 0.00001 -0.00005 1.98828 A28 1.95302 0.00000 0.00000 -0.00001 -0.00002 1.95301 A29 1.83112 0.00000 0.00003 -0.00004 0.00000 1.83112 A30 1.86933 0.00000 0.00002 0.00000 0.00001 1.86935 A31 1.90271 0.00000 -0.00008 -0.00005 -0.00014 1.90258 A32 1.90200 0.00000 0.00005 0.00006 0.00011 1.90211 A33 1.91090 0.00000 0.00000 -0.00001 -0.00001 1.91089 A34 1.86653 0.00000 0.00008 -0.00007 0.00001 1.86653 A35 1.94425 0.00001 -0.00007 0.00018 0.00011 1.94436 A36 1.93640 0.00000 0.00003 -0.00010 -0.00007 1.93633 A37 2.00817 0.00000 0.00031 -0.00020 0.00012 2.00829 A38 1.91091 0.00000 -0.00001 -0.00001 -0.00002 1.91089 A39 1.90272 0.00000 -0.00009 -0.00005 -0.00014 1.90258 A40 1.90200 0.00000 0.00005 0.00006 0.00011 1.90211 A41 1.94426 0.00001 -0.00008 0.00018 0.00010 1.94436 A42 1.93640 0.00000 0.00004 -0.00010 -0.00007 1.93633 A43 1.86652 0.00000 0.00008 -0.00007 0.00001 1.86653 A44 2.00817 0.00000 0.00031 -0.00020 0.00012 2.00829 A45 1.90400 0.00000 0.00002 0.00001 0.00004 1.90404 A46 1.90400 0.00000 0.00002 0.00002 0.00004 1.90404 A47 1.89036 -0.00001 0.00005 -0.00015 -0.00010 1.89025 A48 1.90349 0.00000 -0.00001 -0.00006 -0.00007 1.90342 A49 1.92826 0.00001 -0.00001 0.00013 0.00012 1.92838 A50 1.90349 0.00000 -0.00001 -0.00006 -0.00007 1.90342 A51 1.92826 0.00001 -0.00001 0.00013 0.00012 1.92838 A52 1.90959 0.00000 -0.00001 0.00001 0.00000 1.90959 A53 1.05455 0.00000 -0.00017 0.00041 0.00024 1.05479 A54 1.87813 -0.00001 -0.00039 0.00014 -0.00025 1.87787 A55 1.87812 -0.00001 -0.00038 0.00013 -0.00024 1.87787 D1 -1.02936 0.00000 0.00007 -0.00001 0.00006 -1.02931 D2 -3.13313 0.00000 0.00005 0.00003 0.00008 -3.13305 D3 1.00826 0.00000 0.00001 0.00001 0.00002 1.00828 D4 2.12646 0.00001 0.00031 0.00030 0.00062 2.12708 D5 0.02269 0.00001 0.00029 0.00034 0.00064 0.02333 D6 -2.11910 0.00001 0.00026 0.00032 0.00058 -2.11852 D7 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 D8 -3.12702 0.00001 0.00027 0.00032 0.00058 -3.12643 D9 3.12701 -0.00001 -0.00026 -0.00032 -0.00058 3.12643 D10 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 D11 -1.17156 0.00000 -0.00003 -0.00002 -0.00005 -1.17161 D12 0.97540 0.00000 -0.00003 -0.00001 -0.00003 0.97537 D13 3.01971 0.00000 -0.00002 -0.00008 -0.00010 3.01961 D14 0.96349 0.00000 -0.00001 -0.00002 -0.00003 0.96346 D15 3.11046 0.00000 -0.00001 -0.00001 -0.00002 3.11045 D16 -1.12842 0.00000 0.00000 -0.00008 -0.00008 -1.12850 D17 3.08343 0.00000 -0.00003 -0.00006 -0.00009 3.08334 D18 -1.05279 0.00000 -0.00003 -0.00005 -0.00008 -1.05287 D19 0.99151 0.00000 -0.00002 -0.00012 -0.00014 0.99138 D20 -0.95635 0.00000 -0.00001 -0.00001 -0.00002 -0.95637 D21 -3.08731 -0.00001 0.00014 -0.00019 -0.00004 -3.08735 D22 1.16447 0.00000 0.00006 -0.00010 -0.00004 1.16443 D23 1.05246 0.00000 0.00001 0.00007 0.00008 1.05254 D24 -1.07850 0.00000 0.00017 -0.00011 0.00006 -1.07844 D25 -3.10990 0.00000 0.00009 -0.00003 0.00006 -3.10985 D26 -3.11935 0.00000 -0.00003 -0.00002 -0.00005 -3.11940 D27 1.03288 -0.00001 0.00013 -0.00020 -0.00007 1.03281 D28 -0.99853 0.00000 0.00005 -0.00012 -0.00007 -0.99860 D29 1.02932 0.00001 -0.00002 0.00000 -0.00002 1.02930 D30 -2.12648 0.00000 -0.00029 -0.00031 -0.00060 -2.12708 D31 3.13311 0.00000 -0.00002 -0.00003 -0.00006 3.13305 D32 -0.02269 -0.00001 -0.00029 -0.00034 -0.00064 -0.02333 D33 -1.00828 0.00000 0.00000 -0.00001 -0.00001 -1.00828 D34 2.11911 -0.00001 -0.00027 -0.00032 -0.00058 2.11852 D35 -0.97541 0.00000 0.00003 0.00001 0.00004 -0.97537 D36 1.17156 0.00000 0.00003 0.00002 0.00005 1.17161 D37 -3.01970 0.00000 0.00001 0.00008 0.00009 -3.01961 D38 -3.11047 0.00000 0.00002 0.00001 0.00003 -3.11045 D39 -0.96351 0.00000 0.00002 0.00002 0.00004 -0.96346 D40 1.12842 0.00000 0.00000 0.00008 0.00008 1.12850 D41 1.05277 0.00000 0.00005 0.00005 0.00009 1.05287 D42 -3.08345 0.00000 0.00005 0.00006 0.00011 -3.08334 D43 -0.99152 0.00000 0.00003 0.00011 0.00015 -0.99138 D44 3.08730 0.00001 -0.00013 0.00018 0.00005 3.08735 D45 -1.16447 0.00000 -0.00006 0.00010 0.00005 -1.16443 D46 0.95636 0.00000 0.00001 0.00001 0.00002 0.95637 D47 1.07851 0.00000 -0.00019 0.00012 -0.00007 1.07844 D48 3.10993 0.00000 -0.00011 0.00004 -0.00008 3.10985 D49 -1.05243 -0.00001 -0.00005 -0.00006 -0.00011 -1.05254 D50 -1.03288 0.00001 -0.00013 0.00020 0.00007 -1.03281 D51 0.99853 0.00000 -0.00005 0.00012 0.00007 0.99860 D52 3.11936 0.00000 0.00002 0.00002 0.00004 3.11940 D53 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 D54 -2.12137 0.00000 -0.00001 -0.00007 -0.00008 -2.12145 D55 2.14083 0.00000 -0.00005 -0.00003 -0.00008 2.14074 D56 2.12138 0.00000 0.00001 0.00007 0.00007 2.12145 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 -2.02099 0.00000 -0.00004 0.00003 -0.00001 -2.02099 D59 -2.14082 0.00000 0.00004 0.00003 0.00008 -2.14074 D60 2.02098 0.00000 0.00004 -0.00003 0.00001 2.02099 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 -1.88935 0.00001 -0.00024 0.00038 0.00014 -1.88921 D63 2.27903 0.00000 -0.00023 0.00028 0.00005 2.27908 D64 0.20092 0.00000 -0.00025 0.00032 0.00006 0.20099 D65 1.88933 -0.00001 0.00026 -0.00038 -0.00013 1.88921 D66 -0.20092 -0.00001 0.00025 -0.00032 -0.00007 -0.20099 D67 -2.27903 0.00000 0.00023 -0.00028 -0.00005 -2.27908 D68 -1.43425 -0.00001 -0.00003 -0.00039 -0.00041 -1.43466 D69 2.79499 -0.00001 -0.00008 -0.00039 -0.00047 2.79451 D70 0.67641 -0.00001 -0.00013 -0.00032 -0.00045 0.67596 D71 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D72 2.10588 0.00000 -0.00017 0.00004 -0.00013 2.10576 D73 -2.09996 0.00000 -0.00009 0.00000 -0.00009 -2.10004 D74 -2.10586 -0.00001 0.00015 -0.00004 0.00011 -2.10575 D75 0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00000 D76 2.07736 0.00000 0.00006 -0.00004 0.00002 2.07739 D77 2.09997 0.00000 0.00008 0.00000 0.00008 2.10005 D78 -2.07734 0.00000 -0.00009 0.00004 -0.00005 -2.07738 D79 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 D80 -0.74024 0.00001 0.00018 0.00032 0.00050 -0.73974 D81 1.01642 0.00000 -0.00010 0.00049 0.00039 1.01681 D82 1.43423 0.00001 0.00004 0.00038 0.00043 1.43466 D83 -0.67644 0.00001 0.00016 0.00032 0.00048 -0.67597 D84 -2.79501 0.00001 0.00011 0.00038 0.00049 -2.79452 D85 0.74025 -0.00001 -0.00019 -0.00031 -0.00050 0.73974 D86 -1.01642 0.00000 0.00010 -0.00049 -0.00039 -1.01681 D87 0.33558 0.00000 -0.00042 0.00051 0.00009 0.33567 D88 2.40509 -0.00001 -0.00041 0.00032 -0.00009 2.40500 D89 -1.77858 0.00000 -0.00044 0.00037 -0.00007 -1.77865 D90 -0.33558 0.00000 0.00042 -0.00051 -0.00009 -0.33567 D91 -2.40510 0.00001 0.00041 -0.00032 0.00009 -2.40500 D92 1.77858 0.00000 0.00044 -0.00037 0.00007 1.77865 D93 0.48961 0.00000 0.00018 -0.00026 -0.00007 0.48953 D94 1.60190 -0.00001 -0.00015 0.00023 0.00008 1.60198 D95 -1.60188 0.00000 0.00013 -0.00023 -0.00010 -1.60198 D96 -0.48959 0.00000 -0.00020 0.00026 0.00006 -0.48953 D97 2.58546 0.00000 0.00016 -0.00025 -0.00009 2.58537 D98 -2.58544 0.00000 -0.00017 0.00025 0.00007 -2.58537 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000901 0.001800 YES RMS Displacement 0.000182 0.001200 YES Predicted change in Energy=-5.715245D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5146 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3396 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0869 -DE/DX = 0.0 ! ! R4 R(2,7) 1.5512 -DE/DX = 0.0 ! ! R5 R(2,12) 1.0941 -DE/DX = 0.0 ! ! R6 R(2,16) 1.5541 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5146 -DE/DX = 0.0 ! ! R8 R(3,9) 1.5513 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0941 -DE/DX = 0.0 ! ! R10 R(3,13) 1.5541 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0869 -DE/DX = 0.0 ! ! R12 R(7,8) 1.0943 -DE/DX = 0.0 ! ! R13 R(7,9) 1.5549 -DE/DX = 0.0 ! ! R14 R(7,20) 1.428 -DE/DX = 0.0 ! ! R15 R(9,10) 1.0943 -DE/DX = 0.0 ! ! R16 R(9,19) 1.428 -DE/DX = 0.0 ! ! R17 R(13,14) 1.0948 -DE/DX = 0.0 ! ! R18 R(13,15) 1.0945 -DE/DX = 0.0 ! ! R19 R(13,16) 1.5545 -DE/DX = 0.0 ! ! R20 R(14,23) 2.3385 -DE/DX = 0.0 ! ! R21 R(16,17) 1.0948 -DE/DX = 0.0 ! ! R22 R(16,18) 1.0945 -DE/DX = 0.0 ! ! R23 R(17,23) 2.3385 -DE/DX = 0.0 ! ! R24 R(19,21) 1.4125 -DE/DX = 0.0 ! ! R25 R(20,21) 1.4125 -DE/DX = 0.0 ! ! R26 R(21,22) 1.0968 -DE/DX = 0.0 ! ! R27 R(21,23) 1.1025 -DE/DX = 0.0 ! ! A1 A(2,1,4) 114.4108 -DE/DX = 0.0 ! ! A2 A(2,1,5) 121.6964 -DE/DX = 0.0 ! ! A3 A(4,1,5) 123.8874 -DE/DX = 0.0 ! ! A4 A(1,2,7) 106.3388 -DE/DX = 0.0 ! ! A5 A(1,2,12) 112.739 -DE/DX = 0.0 ! ! A6 A(1,2,16) 108.0616 -DE/DX = 0.0 ! ! A7 A(7,2,12) 109.9343 -DE/DX = 0.0 ! ! A8 A(7,2,16) 108.8674 -DE/DX = 0.0 ! ! A9 A(12,2,16) 110.7358 -DE/DX = 0.0 ! ! A10 A(4,3,9) 106.3377 -DE/DX = 0.0 ! ! A11 A(4,3,11) 112.7392 -DE/DX = 0.0 ! ! A12 A(4,3,13) 108.0618 -DE/DX = 0.0 ! ! A13 A(9,3,11) 109.9356 -DE/DX = 0.0 ! ! A14 A(9,3,13) 108.8666 -DE/DX = 0.0 ! ! A15 A(11,3,13) 110.736 -DE/DX = 0.0 ! ! A16 A(1,4,3) 114.4103 -DE/DX = 0.0 ! ! A17 A(1,4,6) 123.8877 -DE/DX = 0.0 ! ! A18 A(3,4,6) 121.6966 -DE/DX = 0.0 ! ! A19 A(2,7,8) 109.4454 -DE/DX = 0.0 ! ! A20 A(2,7,9) 109.5184 -DE/DX = 0.0 ! ! A21 A(2,7,20) 113.9231 -DE/DX = 0.0 ! ! A22 A(8,7,9) 111.9002 -DE/DX = 0.0 ! ! A23 A(8,7,20) 107.105 -DE/DX = 0.0 ! ! A24 A(9,7,20) 104.9157 -DE/DX = 0.0 ! ! A25 A(3,9,7) 109.5176 -DE/DX = 0.0 ! ! A26 A(3,9,10) 109.4463 -DE/DX = 0.0 ! ! A27 A(3,9,19) 113.923 -DE/DX = 0.0 ! ! A28 A(7,9,10) 111.9 -DE/DX = 0.0 ! ! A29 A(7,9,19) 104.9157 -DE/DX = 0.0 ! ! A30 A(10,9,19) 107.105 -DE/DX = 0.0 ! ! A31 A(3,13,14) 109.0174 -DE/DX = 0.0 ! ! A32 A(3,13,15) 108.9767 -DE/DX = 0.0 ! ! A33 A(3,13,16) 109.4866 -DE/DX = 0.0 ! ! A34 A(14,13,15) 106.944 -DE/DX = 0.0 ! ! A35 A(14,13,16) 111.3975 -DE/DX = 0.0 ! ! A36 A(15,13,16) 110.9478 -DE/DX = 0.0 ! ! A37 A(13,14,23) 115.0597 -DE/DX = 0.0 ! ! A38 A(2,16,13) 109.4868 -DE/DX = 0.0 ! ! A39 A(2,16,17) 109.0177 -DE/DX = 0.0 ! ! A40 A(2,16,18) 108.9765 -DE/DX = 0.0 ! ! A41 A(13,16,17) 111.3979 -DE/DX = 0.0 ! ! A42 A(13,16,18) 110.9474 -DE/DX = 0.0 ! ! A43 A(17,16,18) 106.9437 -DE/DX = 0.0 ! ! A44 A(16,17,23) 115.0597 -DE/DX = 0.0 ! ! A45 A(9,19,21) 109.0911 -DE/DX = 0.0 ! ! A46 A(7,20,21) 109.0911 -DE/DX = 0.0 ! ! A47 A(19,21,20) 108.3095 -DE/DX = 0.0 ! ! A48 A(19,21,22) 109.0619 -DE/DX = 0.0 ! ! A49 A(19,21,23) 110.4811 -DE/DX = 0.0 ! ! A50 A(20,21,22) 109.0618 -DE/DX = 0.0 ! ! A51 A(20,21,23) 110.4809 -DE/DX = 0.0 ! ! A52 A(22,21,23) 109.4117 -DE/DX = 0.0 ! ! A53 A(14,23,17) 60.4215 -DE/DX = 0.0 ! ! A54 A(14,23,21) 107.6088 -DE/DX = 0.0 ! ! A55 A(17,23,21) 107.6083 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -58.9781 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) -179.5153 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) 57.7691 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 121.8373 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) 1.3001 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) -121.4155 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0005 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) -179.165 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) 179.1648 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) -0.0007 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) -67.1257 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) 55.8866 -DE/DX = 0.0 ! ! D13 D(1,2,7,20) 173.0165 -DE/DX = 0.0 ! ! D14 D(12,2,7,8) 55.2041 -DE/DX = 0.0 ! ! D15 D(12,2,7,9) 178.2163 -DE/DX = 0.0 ! ! D16 D(12,2,7,20) -64.6537 -DE/DX = 0.0 ! ! D17 D(16,2,7,8) 176.6673 -DE/DX = 0.0 ! ! D18 D(16,2,7,9) -60.3205 -DE/DX = 0.0 ! ! D19 D(16,2,7,20) 56.8095 -DE/DX = 0.0 ! ! D20 D(1,2,16,13) -54.795 -DE/DX = 0.0 ! ! D21 D(1,2,16,17) -176.8897 -DE/DX = 0.0 ! ! D22 D(1,2,16,18) 66.7192 -DE/DX = 0.0 ! ! D23 D(7,2,16,13) 60.3014 -DE/DX = 0.0 ! ! D24 D(7,2,16,17) -61.7933 -DE/DX = 0.0 ! ! D25 D(7,2,16,18) -178.1844 -DE/DX = 0.0 ! ! D26 D(12,2,16,13) -178.7255 -DE/DX = 0.0 ! ! D27 D(12,2,16,17) 59.1797 -DE/DX = 0.0 ! ! D28 D(12,2,16,18) -57.2113 -DE/DX = 0.0 ! ! D29 D(9,3,4,1) 58.9758 -DE/DX = 0.0 ! ! D30 D(9,3,4,6) -121.8384 -DE/DX = 0.0 ! ! D31 D(11,3,4,1) 179.5139 -DE/DX = 0.0 ! ! D32 D(11,3,4,6) -1.3003 -DE/DX = 0.0 ! ! D33 D(13,3,4,1) -57.77 -DE/DX = 0.0 ! ! D34 D(13,3,4,6) 121.4158 -DE/DX = 0.0 ! ! D35 D(4,3,9,7) -55.8868 -DE/DX = 0.0 ! ! D36 D(4,3,9,10) 67.1253 -DE/DX = 0.0 ! ! D37 D(4,3,9,19) -173.0163 -DE/DX = 0.0 ! ! D38 D(11,3,9,7) -178.217 -DE/DX = 0.0 ! ! D39 D(11,3,9,10) -55.2048 -DE/DX = 0.0 ! ! D40 D(11,3,9,19) 64.6535 -DE/DX = 0.0 ! ! D41 D(13,3,9,7) 60.3194 -DE/DX = 0.0 ! ! D42 D(13,3,9,10) -176.6685 -DE/DX = 0.0 ! ! D43 D(13,3,9,19) -56.8101 -DE/DX = 0.0 ! ! D44 D(4,3,13,14) 176.8892 -DE/DX = 0.0 ! ! D45 D(4,3,13,15) -66.7194 -DE/DX = 0.0 ! ! D46 D(4,3,13,16) 54.7952 -DE/DX = 0.0 ! ! D47 D(9,3,13,14) 61.7943 -DE/DX = 0.0 ! ! D48 D(9,3,13,15) 178.1857 -DE/DX = 0.0 ! ! D49 D(9,3,13,16) -60.2996 -DE/DX = 0.0 ! ! D50 D(11,3,13,14) -59.1798 -DE/DX = 0.0 ! ! D51 D(11,3,13,15) 57.2116 -DE/DX = 0.0 ! ! D52 D(11,3,13,16) 178.7262 -DE/DX = 0.0 ! ! D53 D(2,7,9,3) 0.0004 -DE/DX = 0.0 ! ! D54 D(2,7,9,10) -121.5458 -DE/DX = 0.0 ! ! D55 D(2,7,9,19) 122.6604 -DE/DX = 0.0 ! ! D56 D(8,7,9,3) 121.5461 -DE/DX = 0.0 ! ! D57 D(8,7,9,10) -0.0001 -DE/DX = 0.0 ! ! D58 D(8,7,9,19) -115.7939 -DE/DX = 0.0 ! ! D59 D(20,7,9,3) -122.66 -DE/DX = 0.0 ! ! D60 D(20,7,9,10) 115.7938 -DE/DX = 0.0 ! ! D61 D(20,7,9,19) 0.0 -DE/DX = 0.0 ! ! D62 D(2,7,20,21) -108.2517 -DE/DX = 0.0 ! ! D63 D(8,7,20,21) 130.579 -DE/DX = 0.0 ! ! D64 D(9,7,20,21) 11.512 -DE/DX = 0.0 ! ! D65 D(3,9,19,21) 108.2508 -DE/DX = 0.0 ! ! D66 D(7,9,19,21) -11.5119 -DE/DX = 0.0 ! ! D67 D(10,9,19,21) -130.5788 -DE/DX = 0.0 ! ! D68 D(3,13,14,23) -82.1765 -DE/DX = 0.0 ! ! D69 D(15,13,14,23) 160.1409 -DE/DX = 0.0 ! ! D70 D(16,13,14,23) 38.7557 -DE/DX = 0.0 ! ! D71 D(3,13,16,2) 0.0001 -DE/DX = 0.0 ! ! D72 D(3,13,16,17) 120.6581 -DE/DX = 0.0 ! ! D73 D(3,13,16,18) -120.3186 -DE/DX = 0.0 ! ! D74 D(14,13,16,2) -120.6571 -DE/DX = 0.0 ! ! D75 D(14,13,16,17) 0.0009 -DE/DX = 0.0 ! ! D76 D(14,13,16,18) 119.0242 -DE/DX = 0.0 ! ! D77 D(15,13,16,2) 120.3193 -DE/DX = 0.0 ! ! D78 D(15,13,16,17) -119.0227 -DE/DX = 0.0 ! ! D79 D(15,13,16,18) 0.0005 -DE/DX = 0.0 ! ! D80 D(13,14,23,17) -42.4126 -DE/DX = 0.0 ! ! D81 D(13,14,23,21) 58.2365 -DE/DX = 0.0 ! ! D82 D(2,16,17,23) 82.1755 -DE/DX = 0.0 ! ! D83 D(13,16,17,23) -38.7574 -DE/DX = 0.0 ! ! D84 D(18,16,17,23) -160.1422 -DE/DX = 0.0 ! ! D85 D(16,17,23,14) 42.4131 -DE/DX = 0.0 ! ! D86 D(16,17,23,21) -58.2368 -DE/DX = 0.0 ! ! D87 D(9,19,21,20) 19.2273 -DE/DX = 0.0 ! ! D88 D(9,19,21,22) 137.8017 -DE/DX = 0.0 ! ! D89 D(9,19,21,23) -101.9052 -DE/DX = 0.0 ! ! D90 D(7,20,21,19) -19.2273 -DE/DX = 0.0 ! ! D91 D(7,20,21,22) -137.8018 -DE/DX = 0.0 ! ! D92 D(7,20,21,23) 101.9053 -DE/DX = 0.0 ! ! D93 D(19,21,23,14) 28.0524 -DE/DX = 0.0 ! ! D94 D(19,21,23,17) 91.7821 -DE/DX = 0.0 ! ! D95 D(20,21,23,14) -91.7812 -DE/DX = 0.0 ! ! D96 D(20,21,23,17) -28.0516 -DE/DX = 0.0 ! ! D97 D(22,21,23,14) 148.1357 -DE/DX = 0.0 ! ! D98 D(22,21,23,17) -148.1346 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.810059 0.941848 -0.000523 2 6 0 -2.024186 1.567766 0.653722 3 6 0 -2.024151 -1.023663 0.653729 4 6 0 -0.810036 -0.397724 -0.000515 5 1 0 -0.009623 1.547871 -0.416912 6 1 0 -0.009588 -1.003730 -0.416906 7 6 0 -3.258256 1.049502 -0.130372 8 1 0 -3.242573 1.457689 -1.145596 9 6 0 -3.258264 -0.505362 -0.130394 10 1 0 -3.242588 -0.913518 -1.145632 11 1 0 -2.000119 -2.117216 0.631072 12 1 0 -2.000168 2.661318 0.631066 13 6 0 -2.104204 -0.505217 2.116663 14 1 0 -3.008175 -0.904658 2.587752 15 1 0 -1.251335 -0.896516 2.680117 16 6 0 -2.104223 1.049321 2.116659 17 1 0 -3.008193 1.448750 2.587757 18 1 0 -1.251356 1.440636 2.680103 19 8 0 -4.509781 -0.872924 0.450775 20 8 0 -4.509768 1.417061 0.450806 21 6 0 -5.107827 0.272063 1.022229 22 1 0 -6.179014 0.272074 0.786583 23 1 0 -4.973374 0.272050 2.116473 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514567 0.000000 3 C 2.401104 2.591429 0.000000 4 C 1.339572 2.401111 1.514566 0.000000 5 H 1.086895 2.281472 3.437642 2.144618 0.000000 6 H 2.144621 3.437650 2.281473 1.086895 2.551601 7 C 2.454000 1.551235 2.536896 2.846947 3.299105 8 H 2.737592 2.175806 3.298368 3.266650 3.315280 9 C 2.846927 2.536858 1.551296 2.454033 3.853768 10 H 3.266627 3.298325 2.175872 2.737635 4.128139 11 H 3.342608 3.685130 1.094052 2.184457 4.300373 12 H 2.184455 1.094051 3.685129 3.342611 2.510038 13 C 2.872506 2.538476 1.554147 2.483721 3.875751 14 H 3.865290 3.289618 2.173226 3.433355 4.902471 15 H 3.280264 3.282721 2.172478 2.762123 4.136237 16 C 2.483721 1.554147 2.538472 2.872505 3.324888 17 H 3.433357 2.173230 3.289625 3.865296 4.246091 18 H 2.762116 2.172475 3.282709 3.280251 3.338398 19 O 4.145480 3.489461 2.498453 3.757338 5.183102 20 O 3.757309 2.498400 3.489498 4.145497 4.584904 21 C 4.468271 3.365039 3.365079 4.468291 5.448899 22 H 5.467524 4.354201 4.354248 5.467548 6.413848 23 H 4.718420 3.537828 3.537853 4.718433 5.717043 6 7 8 9 10 6 H 0.000000 7 C 3.853791 0.000000 8 H 4.128168 1.094323 0.000000 9 C 3.299145 1.554865 2.210080 0.000000 10 H 3.315339 2.210078 2.371207 1.094324 0.000000 11 H 2.510045 3.491534 4.180932 2.181933 2.479777 12 H 4.300376 2.181862 2.479682 3.491489 4.180875 13 C 3.324892 2.966168 3.973817 2.526088 3.479252 14 H 4.246093 3.357005 4.424197 2.758677 3.740746 15 H 3.338409 3.964034 4.913592 3.475592 4.312972 16 C 3.875753 2.526052 3.479211 2.966159 3.973808 17 H 4.902478 2.758651 3.740714 3.356998 4.424189 18 H 4.136227 3.475543 4.312912 3.964024 4.913583 19 O 4.584944 2.366383 3.096122 1.427989 2.038612 20 O 5.183123 1.427988 2.038611 2.366382 3.096119 21 C 5.448927 2.313831 3.095860 2.313831 3.095859 22 H 6.413882 3.158486 3.709675 3.158486 3.709674 23 H 5.717061 2.931616 3.878467 2.931617 3.878468 11 12 13 14 15 11 H 0.000000 12 H 4.778534 0.000000 13 C 2.194620 3.499253 0.000000 14 H 2.512980 4.190571 1.094824 0.000000 15 H 2.499874 4.173433 1.094523 1.759286 0.000000 16 C 3.499252 2.194618 1.554539 2.203882 2.197996 17 H 4.190579 2.512981 2.203887 2.353409 2.931784 18 H 4.173427 2.499867 2.197991 2.931783 2.337152 19 O 2.806986 4.338379 2.949100 2.611991 3.948163 20 O 4.338426 2.806913 3.500995 3.494524 4.576008 21 C 3.939481 3.939428 3.289939 2.871250 4.357373 22 H 4.816228 4.816164 4.356303 3.831857 5.406764 23 H 4.093318 4.093286 2.972588 2.338536 3.941677 16 17 18 19 20 16 C 0.000000 17 H 1.094824 0.000000 18 H 1.094523 1.759282 0.000000 19 O 3.500986 3.494515 4.576003 0.000000 20 O 2.949057 2.611951 3.948109 2.289985 0.000000 21 C 3.289915 2.871225 4.357348 1.412522 1.412522 22 H 4.356276 3.831828 5.406735 2.051860 2.051859 23 H 2.972570 2.338518 3.941661 2.073749 2.073746 21 22 23 21 C 0.000000 22 H 1.096801 0.000000 23 H 1.102473 1.795042 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.018080 0.669812 -0.670193 2 6 0 0.797348 1.295712 -0.028339 3 6 0 0.797407 -1.295717 -0.028357 4 6 0 2.018115 -0.669760 -0.670198 5 1 0 2.822709 1.275846 -1.078404 6 1 0 2.822768 -1.275755 -1.078422 7 6 0 -0.428668 0.777445 -0.824964 8 1 0 -0.402653 1.185641 -1.839972 9 6 0 -0.428662 -0.777420 -0.825001 10 1 0 -0.402645 -1.185566 -1.840031 11 1 0 0.821679 -2.389269 -0.050778 12 1 0 0.821586 2.389265 -0.050739 13 6 0 0.702456 -0.777286 1.433692 14 1 0 -0.206261 -1.176740 1.895547 15 1 0 1.549548 -1.168582 2.005796 16 6 0 0.702423 0.777252 1.433701 17 1 0 -0.206301 1.176669 1.895575 18 1 0 1.549505 1.168570 2.005805 19 8 0 -1.686028 -1.144999 -0.256610 20 8 0 -1.686037 1.144986 -0.256556 21 6 0 -2.289873 -0.000022 0.308736 22 1 0 -3.358605 -0.000020 0.062194 23 1 0 -2.166569 -0.000045 1.404292 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0110484 1.1808902 1.0821844 ********************************************************************** 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 -- -19.15183 -19.15182 -10.27625 -10.23796 -10.23778 Alpha occ. eigenvalues -- -10.19216 -10.19213 -10.18532 -10.18447 -10.18259 Alpha occ. eigenvalues -- -10.18241 -1.08214 -0.99185 -0.86265 -0.75234 Alpha occ. eigenvalues -- -0.74955 -0.74118 -0.64160 -0.61846 -0.59222 Alpha occ. eigenvalues -- -0.58780 -0.52793 -0.50960 -0.49770 -0.48525 Alpha occ. eigenvalues -- -0.44841 -0.43792 -0.43326 -0.40530 -0.40504 Alpha occ. eigenvalues -- -0.39499 -0.38605 -0.37600 -0.35189 -0.33602 Alpha occ. eigenvalues -- -0.32368 -0.30711 -0.29993 -0.26217 -0.26129 Alpha occ. eigenvalues -- -0.23774 Alpha virt. eigenvalues -- 0.01200 0.08130 0.10155 0.10907 0.13089 Alpha virt. eigenvalues -- 0.13591 0.14069 0.14498 0.15472 0.17188 Alpha virt. eigenvalues -- 0.17330 0.17612 0.20201 0.20529 0.21062 Alpha virt. eigenvalues -- 0.22029 0.22375 0.22761 0.23989 0.24677 Alpha virt. eigenvalues -- 0.25519 0.28056 0.31705 0.34527 0.39846 Alpha virt. eigenvalues -- 0.42231 0.48770 0.50023 0.51630 0.53853 Alpha virt. eigenvalues -- 0.55201 0.55504 0.56426 0.59578 0.59592 Alpha virt. eigenvalues -- 0.61127 0.62245 0.63524 0.64071 0.66712 Alpha virt. eigenvalues -- 0.67518 0.67867 0.71086 0.71149 0.76831 Alpha virt. eigenvalues -- 0.78474 0.80781 0.81097 0.82510 0.83158 Alpha virt. eigenvalues -- 0.84534 0.84832 0.85262 0.86463 0.86757 Alpha virt. eigenvalues -- 0.88022 0.89904 0.91603 0.92078 0.93391 Alpha virt. eigenvalues -- 0.94097 0.94861 0.96369 1.02695 1.03194 Alpha virt. eigenvalues -- 1.08789 1.10642 1.11226 1.16025 1.17461 Alpha virt. eigenvalues -- 1.19812 1.21369 1.25606 1.30457 1.33026 Alpha virt. eigenvalues -- 1.37328 1.39213 1.48502 1.48915 1.53228 Alpha virt. eigenvalues -- 1.58340 1.60903 1.62608 1.63877 1.67126 Alpha virt. eigenvalues -- 1.69912 1.71230 1.74338 1.76600 1.77153 Alpha virt. eigenvalues -- 1.78109 1.83559 1.83731 1.87128 1.90591 Alpha virt. eigenvalues -- 1.92548 1.93270 1.99696 2.01116 2.01488 Alpha virt. eigenvalues -- 2.02187 2.05130 2.05685 2.07268 2.09674 Alpha virt. eigenvalues -- 2.12513 2.12977 2.18748 2.21052 2.21588 Alpha virt. eigenvalues -- 2.24428 2.26298 2.31048 2.36654 2.37325 Alpha virt. eigenvalues -- 2.39138 2.41212 2.44104 2.46288 2.46846 Alpha virt. eigenvalues -- 2.48831 2.54469 2.57265 2.62366 2.66994 Alpha virt. eigenvalues -- 2.67635 2.69537 2.70677 2.72700 2.77722 Alpha virt. eigenvalues -- 2.82129 2.82557 2.86894 2.89872 2.92695 Alpha virt. eigenvalues -- 2.99057 3.15552 4.01844 4.17448 4.21409 Alpha virt. eigenvalues -- 4.26816 4.27420 4.41461 4.42804 4.56019 Alpha virt. eigenvalues -- 4.56461 4.71276 5.03142 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.15183 -19.15182 -10.27625 -10.23796 -10.23778 1 1 C 1S -0.00002 0.00002 -0.00003 -0.00009 -0.00009 2 2S -0.00010 0.00010 -0.00009 -0.00022 -0.00022 3 2PX 0.00003 -0.00002 0.00002 0.00007 0.00009 4 2PY -0.00001 -0.00001 0.00005 0.00002 -0.00004 5 2PZ -0.00001 0.00000 0.00002 -0.00002 -0.00011 6 3S 0.00096 -0.00057 0.00015 0.00059 -0.00005 7 3PX -0.00056 0.00032 -0.00033 -0.00023 -0.00018 8 3PY -0.00029 -0.00003 -0.00029 0.00010 0.00053 9 3PZ 0.00018 -0.00006 0.00014 0.00008 0.00009 10 4XX 0.00000 0.00000 0.00000 0.00001 0.00001 11 4YY -0.00003 0.00003 -0.00002 -0.00005 -0.00014 12 4ZZ -0.00004 0.00006 -0.00003 -0.00010 -0.00012 13 4XY 0.00000 0.00001 0.00000 -0.00001 0.00004 14 4XZ -0.00001 0.00000 -0.00002 0.00004 0.00006 15 4YZ 0.00001 -0.00001 0.00000 0.00006 0.00003 16 2 C 1S 0.00000 0.00001 0.00005 0.00133 0.00130 17 2S -0.00001 0.00004 0.00020 -0.00022 -0.00056 18 2PX 0.00002 -0.00005 0.00000 0.00008 -0.00023 19 2PY 0.00001 0.00000 -0.00004 0.00006 0.00005 20 2PZ 0.00000 0.00001 0.00003 -0.00001 -0.00025 21 3S -0.00046 0.00017 -0.00126 0.00323 0.00684 22 3PX -0.00012 0.00027 0.00031 -0.00182 -0.00259 23 3PY 0.00019 -0.00004 0.00079 -0.00065 -0.00225 24 3PZ -0.00006 -0.00025 -0.00064 -0.00045 -0.00021 25 4XX -0.00002 0.00000 0.00002 -0.00022 -0.00015 26 4YY -0.00002 0.00002 0.00003 -0.00012 -0.00024 27 4ZZ -0.00001 0.00002 0.00004 -0.00023 -0.00026 28 4XY 0.00002 -0.00003 -0.00003 0.00002 0.00006 29 4XZ 0.00002 0.00000 0.00004 -0.00006 -0.00006 30 4YZ 0.00001 0.00000 0.00002 -0.00003 -0.00001 31 3 C 1S 0.00001 0.00001 0.00005 0.00135 -0.00128 32 2S 0.00002 0.00004 0.00020 -0.00023 0.00055 33 2PX -0.00003 -0.00005 0.00000 0.00007 0.00023 34 2PY 0.00001 0.00000 0.00004 -0.00006 0.00005 35 2PZ 0.00001 0.00001 0.00003 -0.00001 0.00025 36 3S 0.00049 0.00007 -0.00126 0.00335 -0.00678 37 3PX 0.00017 0.00024 0.00031 -0.00186 0.00255 38 3PY 0.00019 0.00000 -0.00079 0.00069 -0.00224 39 3PZ 0.00000 -0.00026 -0.00064 -0.00045 0.00020 40 4XX 0.00002 -0.00001 0.00002 -0.00023 0.00014 41 4YY 0.00003 0.00002 0.00003 -0.00012 0.00023 42 4ZZ 0.00001 0.00001 0.00004 -0.00023 0.00025 43 4XY 0.00002 0.00003 0.00003 -0.00002 0.00006 44 4XZ -0.00002 0.00001 0.00004 -0.00006 0.00006 45 4YZ 0.00001 0.00000 -0.00002 0.00003 -0.00001 46 4 C 1S 0.00003 0.00002 -0.00003 -0.00009 0.00008 47 2S 0.00012 0.00008 -0.00009 -0.00022 0.00022 48 2PX -0.00003 -0.00001 0.00002 0.00007 -0.00009 49 2PY -0.00001 0.00002 -0.00005 -0.00002 -0.00004 50 2PZ 0.00000 0.00000 0.00002 -0.00002 0.00011 51 3S -0.00106 -0.00034 0.00015 0.00059 0.00006 52 3PX 0.00061 0.00018 -0.00033 -0.00023 0.00018 53 3PY -0.00028 0.00009 0.00029 -0.00011 0.00053 54 3PZ -0.00019 -0.00002 0.00014 0.00008 -0.00009 55 4XX 0.00000 0.00000 0.00000 0.00001 -0.00001 56 4YY 0.00004 0.00002 -0.00002 -0.00005 0.00014 57 4ZZ 0.00005 0.00005 -0.00003 -0.00011 0.00012 58 4XY 0.00000 -0.00001 0.00000 0.00001 0.00004 59 4XZ 0.00001 0.00000 -0.00002 0.00004 -0.00006 60 4YZ 0.00001 0.00000 0.00000 -0.00006 0.00003 61 5 H 1S 0.00002 0.00001 0.00004 0.00001 -0.00001 62 2S 0.00017 -0.00006 0.00018 0.00000 -0.00004 63 6 H 1S -0.00002 0.00001 0.00004 0.00001 0.00001 64 2S -0.00018 -0.00002 0.00018 0.00000 0.00004 65 7 C 1S -0.00001 0.00000 -0.00016 0.69599 0.70875 66 2S -0.00009 0.00019 -0.00039 0.03479 0.03687 67 2PX 0.00023 -0.00023 -0.00001 -0.00041 -0.00030 68 2PY -0.00008 0.00010 0.00015 -0.00009 0.00004 69 2PZ -0.00010 0.00009 -0.00001 0.00042 0.00051 70 3S 0.00154 -0.00143 0.00126 -0.01029 -0.02633 71 3PX -0.00120 0.00081 -0.00074 -0.00037 -0.00034 72 3PY 0.00020 -0.00040 -0.00050 -0.00069 0.00513 73 3PZ 0.00050 -0.00020 0.00091 -0.00147 -0.00481 74 4XX -0.00017 0.00014 0.00011 -0.00609 -0.00592 75 4YY -0.00009 0.00002 -0.00007 -0.00638 -0.00588 76 4ZZ -0.00004 0.00002 -0.00005 -0.00603 -0.00575 77 4XY 0.00005 -0.00008 0.00003 -0.00006 0.00001 78 4XZ 0.00006 -0.00006 -0.00014 -0.00009 -0.00006 79 4YZ -0.00002 0.00005 -0.00001 -0.00011 0.00003 80 8 H 1S -0.00006 0.00009 0.00005 -0.00019 0.00015 81 2S 0.00003 0.00009 0.00025 0.00147 0.00096 82 9 C 1S 0.00001 0.00000 -0.00016 0.70839 -0.69636 83 2S 0.00013 0.00016 -0.00039 0.03543 -0.03625 84 2PX -0.00027 -0.00017 -0.00001 -0.00041 0.00030 85 2PY -0.00010 -0.00008 -0.00015 0.00009 0.00005 86 2PZ 0.00011 0.00006 -0.00001 0.00043 -0.00050 87 3S -0.00182 -0.00106 0.00126 -0.01076 0.02614 88 3PX 0.00135 0.00052 -0.00074 -0.00038 0.00034 89 3PY 0.00028 0.00035 0.00050 0.00060 0.00514 90 3PZ -0.00053 -0.00009 0.00091 -0.00155 0.00478 91 4XX 0.00019 0.00010 0.00011 -0.00619 0.00582 92 4YY 0.00010 0.00000 -0.00007 -0.00648 0.00576 93 4ZZ 0.00004 0.00002 -0.00005 -0.00613 0.00564 94 4XY 0.00007 0.00007 -0.00003 0.00006 0.00001 95 4XZ -0.00007 -0.00005 -0.00014 -0.00009 0.00006 96 4YZ -0.00003 -0.00004 0.00001 0.00011 0.00003 97 10 H 1S 0.00008 0.00007 0.00005 -0.00019 -0.00015 98 2S -0.00001 0.00009 0.00025 0.00148 -0.00094 99 11 H 1S 0.00001 0.00001 0.00000 -0.00014 0.00010 100 2S 0.00004 0.00001 -0.00026 0.00016 -0.00019 101 12 H 1S -0.00001 0.00001 0.00000 -0.00013 -0.00010 102 2S -0.00003 0.00002 -0.00026 0.00016 0.00019 103 13 C 1S 0.00000 -0.00001 -0.00005 -0.00010 0.00017 104 2S 0.00000 -0.00007 -0.00012 -0.00020 0.00046 105 2PX -0.00005 0.00000 0.00010 0.00012 -0.00015 106 2PY 0.00000 -0.00003 -0.00004 -0.00004 -0.00004 107 2PZ -0.00003 -0.00001 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-0.00041 178 3PY -0.00292 0.00439 -0.00002 0.00903 -0.00033 179 3PZ -0.00344 0.00311 0.00609 0.00951 -0.00015 180 4XX -0.00173 -0.00106 0.00064 0.00130 0.00004 181 4YY 0.00645 0.00193 -0.00101 0.00254 -0.00013 182 4ZZ -0.00154 0.00097 0.00000 -0.00137 -0.00003 183 4XY 0.00072 0.00053 0.00098 0.00093 0.00000 184 4XZ 0.00008 -0.00002 0.00059 0.00017 0.00000 185 4YZ 0.00094 0.00087 0.00099 0.00100 -0.00004 186 22 H 1S -0.00193 -0.00462 -0.00032 0.00062 0.00012 187 2S -0.00378 -0.01772 -0.00269 0.00322 0.00088 188 23 H 1S -0.00178 0.00055 -0.00058 -0.00662 -0.00001 189 2S -0.00421 0.00396 -0.00298 -0.03303 -0.00028 166 167 168 169 170 166 4YY 0.00280 167 4ZZ -0.00002 0.00072 168 4XY 0.00000 0.00000 0.00151 169 4XZ 0.00000 0.00000 0.00000 0.00050 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00134 171 21 C 1S -0.00017 0.00000 -0.00006 -0.00001 -0.00008 172 2S 0.00288 0.00001 0.00071 0.00011 0.00086 173 2PX 0.00193 0.00007 0.00005 0.00001 0.00058 174 2PY 0.00176 -0.00003 0.00023 0.00011 0.00084 175 2PZ 0.00166 -0.00004 0.00035 0.00003 0.00006 176 3S 0.00292 0.00058 0.00025 0.00002 0.00029 177 3PX 0.00090 0.00016 0.00015 0.00006 0.00012 178 3PY 0.00012 0.00041 0.00004 -0.00001 0.00005 179 3PZ 0.00081 -0.00019 0.00009 0.00002 0.00027 180 4XX 0.00000 -0.00004 0.00000 0.00000 0.00001 181 4YY -0.00007 -0.00005 0.00010 -0.00005 0.00010 182 4ZZ 0.00001 0.00003 0.00000 0.00000 0.00000 183 4XY 0.00013 -0.00003 0.00000 0.00000 0.00012 184 4XZ 0.00014 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00017 0.00000 0.00005 0.00000 0.00001 186 22 H 1S 0.00000 -0.00001 0.00004 0.00000 0.00000 187 2S -0.00030 -0.00025 -0.00003 -0.00001 0.00001 188 23 H 1S 0.00000 0.00008 0.00000 0.00002 0.00002 189 2S -0.00010 0.00065 0.00001 0.00007 -0.00019 171 172 173 174 175 171 21 C 1S 2.04971 172 2S -0.01413 0.34152 173 2PX 0.00000 0.00000 0.42267 174 2PY 0.00000 0.00000 0.00000 0.29839 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.42341 176 3S -0.02740 0.20764 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.08940 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.04070 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.07764 180 4XX -0.00140 0.00019 0.00000 0.00000 0.00000 181 4YY -0.00104 -0.00719 0.00000 0.00000 0.00000 182 4ZZ -0.00137 -0.00088 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S -0.00189 0.03363 0.09487 0.00000 0.00671 187 2S -0.00129 0.01889 0.05551 0.00000 0.00524 188 23 H 1S -0.00182 0.03181 0.00213 0.00000 0.09703 189 2S -0.00088 0.01388 0.00201 0.00000 0.06191 176 177 178 179 180 176 3S 0.22657 177 3PX 0.00000 0.06347 178 3PY 0.00000 0.00000 0.02924 179 3PZ 0.00000 0.00000 0.00000 0.05828 180 4XX 0.00120 0.00000 0.00000 0.00000 0.00328 181 4YY -0.00773 0.00000 0.00000 0.00000 -0.00041 182 4ZZ 0.00171 0.00000 0.00000 0.00000 -0.00054 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.03844 0.04908 0.00000 0.00082 0.00860 187 2S 0.02309 0.04170 0.00000 0.00049 0.00866 188 23 H 1S 0.04257 0.00081 0.00000 0.04062 -0.00135 189 2S 0.02630 0.00098 0.00000 0.02665 -0.00570 181 182 183 184 185 181 4YY 0.00365 182 4ZZ -0.00054 0.00373 183 4XY 0.00000 0.00000 0.00264 184 4XZ 0.00000 0.00000 0.00000 0.00101 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00290 186 22 H 1S -0.00138 -0.00150 0.00000 0.00098 0.00000 187 2S -0.00237 -0.00522 0.00000 0.00020 0.00000 188 23 H 1S -0.00152 0.00954 0.00000 0.00018 0.00000 189 2S -0.00374 0.01139 0.00000 0.00000 0.00000 186 187 188 189 186 22 H 1S 0.22416 187 2S 0.11531 0.16269 188 23 H 1S -0.00073 -0.01173 0.22508 189 2S -0.01326 -0.04762 0.12846 0.21970 Gross orbital populations: 1 1 1 C 1S 1.99207 2 2S 0.70481 3 2PX 0.68825 4 2PY 0.76737 5 2PZ 0.60155 6 3S 0.52878 7 3PX 0.24993 8 3PY 0.19744 9 3PZ 0.37907 10 4XX 0.00053 11 4YY 0.00282 12 4ZZ -0.01853 13 4XY 0.01248 14 4XZ 0.00420 15 4YZ 0.00742 16 2 C 1S 1.99295 17 2S 0.68123 18 2PX 0.68961 19 2PY 0.72281 20 2PZ 0.68571 21 3S 0.59379 22 3PX 0.22736 23 3PY 0.29305 24 3PZ 0.23821 25 4XX -0.00487 26 4YY 0.01098 27 4ZZ -0.00443 28 4XY 0.00600 29 4XZ 0.01053 30 4YZ 0.00589 31 3 C 1S 1.99295 32 2S 0.68123 33 2PX 0.68960 34 2PY 0.72281 35 2PZ 0.68570 36 3S 0.59381 37 3PX 0.22738 38 3PY 0.29305 39 3PZ 0.23821 40 4XX -0.00487 41 4YY 0.01098 42 4ZZ -0.00443 43 4XY 0.00600 44 4XZ 0.01052 45 4YZ 0.00589 46 4 C 1S 1.99207 47 2S 0.70481 48 2PX 0.68825 49 2PY 0.76737 50 2PZ 0.60155 51 3S 0.52878 52 3PX 0.24993 53 3PY 0.19744 54 3PZ 0.37907 55 4XX 0.00053 56 4YY 0.00282 57 4ZZ -0.01853 58 4XY 0.01248 59 4XZ 0.00420 60 4YZ 0.00742 61 5 H 1S 0.53035 62 2S 0.33892 63 6 H 1S 0.53035 64 2S 0.33891 65 7 C 1S 1.99263 66 2S 0.69814 67 2PX 0.60441 68 2PY 0.70699 69 2PZ 0.71235 70 3S 0.48231 71 3PX 0.13467 72 3PY 0.23689 73 3PZ 0.25909 74 4XX 0.00561 75 4YY -0.00071 76 4ZZ 0.00762 77 4XY 0.01050 78 4XZ 0.01486 79 4YZ 0.00796 80 8 H 1S 0.53954 81 2S 0.31923 82 9 C 1S 1.99263 83 2S 0.69813 84 2PX 0.60439 85 2PY 0.70698 86 2PZ 0.71234 87 3S 0.48233 88 3PX 0.13468 89 3PY 0.23689 90 3PZ 0.25910 91 4XX 0.00561 92 4YY -0.00071 93 4ZZ 0.00762 94 4XY 0.01050 95 4XZ 0.01486 96 4YZ 0.00796 97 10 H 1S 0.53954 98 2S 0.31923 99 11 H 1S 0.53499 100 2S 0.33522 101 12 H 1S 0.53499 102 2S 0.33522 103 13 C 1S 1.99223 104 2S 0.68035 105 2PX 0.72682 106 2PY 0.68421 107 2PZ 0.68602 108 3S 0.59556 109 3PX 0.33935 110 3PY 0.27161 111 3PZ 0.27920 112 4XX 0.00595 113 4YY -0.00231 114 4ZZ -0.00199 115 4XY 0.00707 116 4XZ 0.00964 117 4YZ 0.00715 118 14 H 1S 0.53030 119 2S 0.31905 120 15 H 1S 0.53166 121 2S 0.32672 122 16 C 1S 1.99223 123 2S 0.68035 124 2PX 0.72682 125 2PY 0.68421 126 2PZ 0.68602 127 3S 0.59556 128 3PX 0.33936 129 3PY 0.27161 130 3PZ 0.27921 131 4XX 0.00595 132 4YY -0.00231 133 4ZZ -0.00199 134 4XY 0.00707 135 4XZ 0.00964 136 4YZ 0.00715 137 17 H 1S 0.53030 138 2S 0.31905 139 18 H 1S 0.53166 140 2S 0.32672 141 19 O 1S 1.99233 142 2S 0.89298 143 2PX 0.89252 144 2PY 0.95957 145 2PZ 1.06556 146 3S 1.02002 147 3PX 0.48938 148 3PY 0.56357 149 3PZ 0.62270 150 4XX 0.00514 151 4YY -0.00268 152 4ZZ -0.00986 153 4XY 0.00757 154 4XZ 0.00338 155 4YZ 0.00547 156 20 O 1S 1.99233 157 2S 0.89298 158 2PX 0.89252 159 2PY 0.95956 160 2PZ 1.06556 161 3S 1.02002 162 3PX 0.48938 163 3PY 0.56356 164 3PZ 0.62271 165 4XX 0.00514 166 4YY -0.00267 167 4ZZ -0.00986 168 4XY 0.00757 169 4XZ 0.00338 170 4YZ 0.00547 171 21 C 1S 1.99196 172 2S 0.70809 173 2PX 0.72366 174 2PY 0.54080 175 2PZ 0.72439 176 3S 0.44539 177 3PX 0.23848 178 3PY 0.10393 179 3PZ 0.23890 180 4XX 0.01353 181 4YY 0.00484 182 4ZZ 0.01366 183 4XY 0.01894 184 4XZ 0.00673 185 4YZ 0.02049 186 22 H 1S 0.54162 187 2S 0.31452 188 23 H 1S 0.54359 189 2S 0.33684 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.978452 0.345777 -0.051470 0.654507 0.366288 -0.047067 2 C 0.345777 5.070664 0.009560 -0.051469 -0.041991 0.005506 3 C -0.051470 0.009560 5.070667 0.345778 0.005506 -0.041991 4 C 0.654507 -0.051469 0.345778 4.978443 -0.047067 0.366288 5 H 0.366288 -0.041991 0.005506 -0.047067 0.592967 -0.006581 6 H -0.047067 0.005506 -0.041991 0.366288 -0.006581 0.592966 7 C -0.033700 0.347047 -0.048226 -0.017409 0.002218 0.000008 8 H 0.002424 -0.063398 0.003267 0.001582 0.000335 0.000010 9 C -0.017411 -0.048227 0.347043 -0.033699 0.000008 0.002218 10 H 0.001582 0.003267 -0.063392 0.002424 0.000010 0.000335 11 H 0.006779 -0.000012 0.370085 -0.035313 -0.000131 -0.005885 12 H -0.035312 0.370086 -0.000012 0.006779 -0.005885 -0.000131 13 C -0.033362 -0.039847 0.345647 -0.025720 -0.000175 0.003486 14 H 0.000879 0.001505 -0.033515 0.005135 0.000019 -0.000181 15 H 0.002123 0.001614 -0.030481 -0.004804 -0.000003 0.000492 16 C -0.025720 0.345648 -0.039848 -0.033361 0.003486 -0.000175 17 H 0.005135 -0.033515 0.001505 0.000879 -0.000181 0.000019 18 H -0.004803 -0.030481 0.001614 0.002124 0.000493 -0.000003 19 O 0.000847 -0.001098 -0.045142 0.002474 0.000003 -0.000051 20 O 0.002474 -0.045145 -0.001098 0.000846 -0.000051 0.000003 21 C -0.000127 0.001062 0.001062 -0.000127 0.000001 0.000001 22 H 0.000015 -0.000425 -0.000425 0.000015 0.000000 0.000000 23 H -0.000111 0.002688 0.002688 -0.000111 0.000000 0.000000 7 8 9 10 11 12 1 C -0.033700 0.002424 -0.017411 0.001582 0.006779 -0.035312 2 C 0.347047 -0.063398 -0.048227 0.003267 -0.000012 0.370086 3 C -0.048226 0.003267 0.347043 -0.063392 0.370085 -0.000012 4 C -0.017409 0.001582 -0.033699 0.002424 -0.035313 0.006779 5 H 0.002218 0.000335 0.000008 0.000010 -0.000131 -0.005885 6 H 0.000008 0.000010 0.002218 0.000335 -0.005885 -0.000131 7 C 4.895969 0.375366 0.330855 -0.036462 0.005514 -0.036973 8 H 0.375366 0.614981 -0.036462 -0.006019 -0.000168 -0.004991 9 C 0.330855 -0.036462 4.895980 0.375361 -0.036968 0.005515 10 H -0.036462 -0.006019 0.375361 0.614975 -0.004989 -0.000168 11 H 0.005514 -0.000168 -0.036968 -0.004989 0.610113 0.000000 12 H -0.036973 -0.004991 0.005515 -0.000168 0.000000 0.610117 13 C -0.024549 0.000109 -0.025768 0.006115 -0.040581 0.005162 14 H 0.002524 -0.000040 -0.009870 0.000254 -0.001201 -0.000134 15 H 0.000200 0.000008 0.004506 -0.000159 -0.002394 -0.000145 16 C -0.025770 0.006116 -0.024551 0.000109 0.005162 -0.040581 17 H -0.009871 0.000254 0.002524 -0.000040 -0.000134 -0.001201 18 H 0.004506 -0.000159 0.000200 0.000008 -0.000145 -0.002394 19 O -0.032060 0.002699 0.227104 -0.042477 0.000841 -0.000074 20 O 0.227104 -0.042478 -0.032061 0.002699 -0.000074 0.000841 21 C -0.057812 0.005704 -0.057813 0.005704 -0.000360 -0.000360 22 H 0.002844 0.000245 0.002844 0.000245 -0.000002 -0.000002 23 H 0.001996 -0.000610 0.001997 -0.000609 0.000073 0.000073 13 14 15 16 17 18 1 C -0.033362 0.000879 0.002123 -0.025720 0.005135 -0.004803 2 C -0.039847 0.001505 0.001614 0.345648 -0.033515 -0.030481 3 C 0.345647 -0.033515 -0.030481 -0.039848 0.001505 0.001614 4 C -0.025720 0.005135 -0.004804 -0.033361 0.000879 0.002124 5 H -0.000175 0.000019 -0.000003 0.003486 -0.000181 0.000493 6 H 0.003486 -0.000181 0.000492 -0.000175 0.000019 -0.000003 7 C -0.024549 0.002524 0.000200 -0.025770 -0.009871 0.004506 8 H 0.000109 -0.000040 0.000008 0.006116 0.000254 -0.000159 9 C -0.025768 -0.009870 0.004506 -0.024551 0.002524 0.000200 10 H 0.006115 0.000254 -0.000159 0.000109 -0.000040 0.000008 11 H -0.040581 -0.001201 -0.002394 0.005162 -0.000134 -0.000145 12 H 0.005162 -0.000134 -0.000145 -0.040581 -0.001201 -0.002394 13 C 5.086241 0.362106 0.368597 0.357684 -0.032832 -0.030327 14 H 0.362106 0.587388 -0.035720 -0.032832 -0.010009 0.004164 15 H 0.368597 -0.035720 0.591171 -0.030326 0.004164 -0.010643 16 C 0.357684 -0.032832 -0.030326 5.086246 0.362107 0.368596 17 H -0.032832 -0.010009 0.004164 0.362107 0.587386 -0.035720 18 H -0.030327 0.004164 -0.010643 0.368596 -0.035720 0.591172 19 O -0.001604 0.009429 0.000156 0.000880 -0.000387 -0.000019 20 O 0.000879 -0.000387 -0.000019 -0.001605 0.009430 0.000156 21 C 0.000596 -0.000481 0.000016 0.000596 -0.000481 0.000016 22 H 0.000148 0.000119 -0.000002 0.000148 0.000119 -0.000002 23 H -0.001139 0.000192 0.000023 -0.001139 0.000192 0.000023 19 20 21 22 23 1 C 0.000847 0.002474 -0.000127 0.000015 -0.000111 2 C -0.001098 -0.045145 0.001062 -0.000425 0.002688 3 C -0.045142 -0.001098 0.001062 -0.000425 0.002688 4 C 0.002474 0.000846 -0.000127 0.000015 -0.000111 5 H 0.000003 -0.000051 0.000001 0.000000 0.000000 6 H -0.000051 0.000003 0.000001 0.000000 0.000000 7 C -0.032060 0.227104 -0.057812 0.002844 0.001996 8 H 0.002699 -0.042478 0.005704 0.000245 -0.000610 9 C 0.227104 -0.032061 -0.057813 0.002844 0.001997 10 H -0.042477 0.002699 0.005704 0.000245 -0.000609 11 H 0.000841 -0.000074 -0.000360 -0.000002 0.000073 12 H -0.000074 0.000841 -0.000360 -0.000002 0.000073 13 C -0.001604 0.000879 0.000596 0.000148 -0.001139 14 H 0.009429 -0.000387 -0.000481 0.000119 0.000192 15 H 0.000156 -0.000019 0.000016 -0.000002 0.000023 16 C 0.000880 -0.001605 0.000596 0.000148 -0.001139 17 H -0.000387 0.009430 -0.000481 0.000119 0.000192 18 H -0.000019 0.000156 0.000016 -0.000002 0.000023 19 O 8.257469 -0.048519 0.264186 -0.033554 -0.053462 20 O -0.048519 8.257476 0.264186 -0.033554 -0.053462 21 C 0.264186 0.264186 4.642185 0.373254 0.352786 22 H -0.033554 -0.033554 0.373254 0.617467 -0.073352 23 H -0.053462 -0.053462 0.352786 -0.073352 0.701692 Mulliken charges: 1 1 C -0.118201 2 C -0.148818 3 C -0.148824 4 C -0.118194 5 H 0.130731 6 H 0.130732 7 C 0.126680 8 H 0.141225 9 C 0.126676 10 H 0.141226 11 H 0.129791 12 H 0.129791 13 C -0.280867 14 H 0.150657 15 H 0.141625 16 C -0.280870 17 H 0.150658 18 H 0.141624 19 O -0.507639 20 O -0.507642 21 C 0.206210 22 H 0.143856 23 H 0.119571 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.012531 2 C -0.019027 3 C -0.019034 4 C 0.012538 7 C 0.267905 9 C 0.267903 13 C 0.011415 16 C 0.011413 19 O -0.507639 20 O -0.507642 21 C 0.469637 Electronic spatial extent (au): = 1323.8999 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3957 Y= 0.0000 Z= 0.1094 Tot= 1.4000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.4646 YY= -66.6806 ZZ= -63.4982 XY= 0.0000 XZ= -2.2576 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4165 YY= -1.7995 ZZ= 1.3829 XY= 0.0000 XZ= -2.2576 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -18.0562 YYY= 0.0004 ZZZ= -2.8515 XYY= 8.7977 XXY= -0.0005 XXZ= 1.6020 XZZ= -5.9606 YZZ= 0.0000 YYZ= -2.2189 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -849.6061 YYYY= -446.1644 ZZZZ= -383.3414 XXXY= 0.0001 XXXZ= -18.3850 YYYX= -0.0003 YYYZ= -0.0004 ZZZX= 7.7285 ZZZY= 0.0005 XXYY= -234.1633 XXZZ= -209.5811 YYZZ= -135.8152 XXYZ= -0.0003 YYXZ= -4.1011 ZZXY= -0.0001 N-N= 6.768435772413D+02 E-N=-2.518879721866D+03 KE= 4.960158713328D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.151825 29.025956 2 O -19.151821 29.025937 3 O -10.276249 15.888561 4 O -10.237964 15.886706 5 O -10.237781 15.895166 6 O -10.192158 15.895057 7 O -10.192130 15.885776 8 O -10.185315 15.874790 9 O -10.184473 15.888910 10 O -10.182590 15.882784 11 O -10.182407 15.889137 12 O -1.082142 2.272866 13 O -0.991848 2.735962 14 O -0.862654 1.369754 15 O -0.752339 1.585609 16 O -0.749549 1.504787 17 O -0.741181 1.508542 18 O -0.641596 1.710432 19 O -0.618465 1.580731 20 O -0.592215 1.505175 21 O -0.587797 1.481328 22 O -0.527926 1.019459 23 O -0.509596 1.090699 24 O -0.497705 1.537119 25 O -0.485248 1.473058 26 O -0.448412 1.148120 27 O -0.437923 1.530809 28 O -0.433263 1.390554 29 O -0.405298 1.380234 30 O -0.405041 1.341310 31 O -0.394987 1.177480 32 O -0.386054 1.201073 33 O -0.375999 1.489615 34 O -0.351893 1.595832 35 O -0.336022 2.229949 36 O -0.323680 1.654505 37 O -0.307110 1.458508 38 O -0.299933 1.564363 39 O -0.262173 2.082124 40 O -0.261294 1.598713 41 O -0.237744 1.750447 42 V 0.011995 1.420252 43 V 0.081298 0.928739 44 V 0.101546 1.056337 45 V 0.109072 0.991170 46 V 0.130892 1.875481 47 V 0.135912 1.154301 48 V 0.140685 1.547229 49 V 0.144976 1.065476 50 V 0.154722 1.195040 51 V 0.171878 1.351245 52 V 0.173304 1.565630 53 V 0.176116 1.276486 54 V 0.202015 1.726154 55 V 0.205292 1.205759 56 V 0.210618 1.600272 57 V 0.220289 1.668697 58 V 0.223751 1.688756 59 V 0.227614 1.186187 60 V 0.239891 1.565177 61 V 0.246768 1.894763 62 V 0.255186 1.660445 63 V 0.280563 1.671679 64 V 0.317050 2.497269 65 V 0.345272 1.893584 66 V 0.398465 2.188298 67 V 0.422312 2.113958 68 V 0.487700 1.683171 69 V 0.500232 1.875477 70 V 0.516301 1.797496 71 V 0.538528 1.936507 72 V 0.552008 2.649242 73 V 0.555040 2.022248 74 V 0.564256 2.299848 75 V 0.595785 2.315213 76 V 0.595923 2.436578 77 V 0.611268 2.341469 78 V 0.622453 2.207464 79 V 0.635240 2.521200 80 V 0.640713 2.282587 81 V 0.667118 2.359805 82 V 0.675184 2.460404 83 V 0.678666 2.701806 84 V 0.710862 2.371360 85 V 0.711492 2.258007 86 V 0.768305 2.209869 87 V 0.784743 2.152629 88 V 0.807811 2.693018 89 V 0.810974 2.246854 90 V 0.825096 2.396782 91 V 0.831580 2.609381 92 V 0.845336 2.782086 93 V 0.848324 2.794891 94 V 0.852621 2.491798 95 V 0.864634 2.688578 96 V 0.867571 2.607219 97 V 0.880217 2.586312 98 V 0.899039 2.533787 99 V 0.916028 2.689497 100 V 0.920783 2.403119 101 V 0.933908 2.519933 102 V 0.940970 2.863302 103 V 0.948609 2.797723 104 V 0.963694 2.539202 105 V 1.026949 2.599319 106 V 1.031937 2.801821 107 V 1.087889 2.313362 108 V 1.106424 2.873862 109 V 1.112264 3.113103 110 V 1.160249 2.385124 111 V 1.174609 2.557545 112 V 1.198120 2.563151 113 V 1.213686 2.288097 114 V 1.256057 2.482309 115 V 1.304575 2.609566 116 V 1.330263 2.550866 117 V 1.373278 2.938299 118 V 1.392134 2.867289 119 V 1.485016 2.626372 120 V 1.489155 2.678811 121 V 1.532284 2.725578 122 V 1.583400 2.743390 123 V 1.609026 2.759654 124 V 1.626083 2.897867 125 V 1.638766 2.834761 126 V 1.671263 2.897779 127 V 1.699120 2.985473 128 V 1.712303 3.009002 129 V 1.743383 2.989144 130 V 1.766001 3.037188 131 V 1.771532 3.107817 132 V 1.781087 3.047536 133 V 1.835586 3.349104 134 V 1.837312 3.057329 135 V 1.871278 3.325029 136 V 1.905908 3.274421 137 V 1.925479 3.387099 138 V 1.932704 3.290030 139 V 1.996956 3.527458 140 V 2.011159 3.874432 141 V 2.014885 3.692837 142 V 2.021867 3.390700 143 V 2.051300 3.636692 144 V 2.056853 3.503253 145 V 2.072678 3.516117 146 V 2.096741 3.527877 147 V 2.125134 3.542920 148 V 2.129775 3.630431 149 V 2.187481 3.452323 150 V 2.210522 3.741827 151 V 2.215881 3.872414 152 V 2.244282 3.803937 153 V 2.262979 3.676597 154 V 2.310481 3.759833 155 V 2.366538 3.767656 156 V 2.373252 3.814649 157 V 2.391380 3.785811 158 V 2.412122 3.733265 159 V 2.441041 4.009622 160 V 2.462885 3.895086 161 V 2.468458 3.929686 162 V 2.488309 3.944405 163 V 2.544687 3.988153 164 V 2.572646 4.036314 165 V 2.623660 4.312889 166 V 2.669942 4.162773 167 V 2.676354 4.200004 168 V 2.695373 4.183472 169 V 2.706765 4.236068 170 V 2.727005 4.238395 171 V 2.777218 4.474781 172 V 2.821293 4.339883 173 V 2.825570 4.374042 174 V 2.868939 4.648275 175 V 2.898718 4.626000 176 V 2.926954 4.663977 177 V 2.990566 4.591062 178 V 3.155523 5.126167 179 V 4.018443 10.853204 180 V 4.174480 10.154014 181 V 4.214088 10.610393 182 V 4.268156 10.215456 183 V 4.274202 10.388541 184 V 4.414608 10.638206 185 V 4.428038 10.558427 186 V 4.560187 10.555292 187 V 4.564608 10.636588 188 V 4.712756 11.132644 189 V 5.031418 12.107638 Total kinetic energy from orbitals= 4.960158713328D+02 1|1| IMPERIAL COLLEGE-CHWS-282|FOpt|RB3LYP|6-31G(d)|C9H12O2|VHP115|17- Dec-2017|0||# opt=noeigen freq b3lyp/6-31g(d) geom=connectivity integr al=grid=ultrafine pop=full gfprint||Title Card Required||0,1|C,-0.8100 589248,0.941847951,-0.0005227395|C,-2.0241858197,1.5677658011,0.653722 3666|C,-2.024151072,-1.0236630407,0.6537289544|C,-0.8100362115,-0.3977 237279,-0.0005150428|H,-0.0096230801,1.5478712087,-0.4169117687|H,-0.0 095879173,-1.0037295756,-0.4169056665|C,-3.258255784,1.0495024125,-0.1 303716954|H,-3.2425733524,1.4576891976,-1.1455961387|C,-3.2582644539,- 0.5053621451,-0.1303939565|H,-3.2425880569,-0.9135177512,-1.1456319069 |H,-2.0001191099,-2.1172159578,0.6310719989|H,-2.0001679488,2.66131834 ,0.6310664364|C,-2.1042044138,-0.5052174835,2.1166634578|H,-3.00817503 45,-0.9046584214,2.587752024|H,-1.251334652,-0.8965158068,2.6801166631 |C,-2.1042231948,1.0493210627,2.1166585915|H,-3.0081934652,1.448750457 1,2.5877574162|H,-1.2513556158,1.4406364661,2.6801030555|O,-4.50978053 62,-0.8729244562,0.4507748204|O,-4.5097676224,1.417060723,0.4508064277 |C,-5.1078271012,0.2720634088,1.022229444|H,-6.179014307,0.2720735348, 0.7865827081|H,-4.9733737256,0.2720499425,2.1164725503||Version=EM64W- G09RevD.01|State=1-A|HF=-500.5848803|RMSD=5.243e-009|RMSF=1.671e-005|D ipole=0.5495111,-0.000001,0.037467|Quadrupole=0.2755795,-1.3378719,1.0 622925,-0.0000544,-1.6708057,-0.0000752|PG=C01 [X(C9H12O2)]||@ I WOULD TAKE COUNSEL OF MYSELF. I WOULD STOP AND LOOK WITHIN AND LOOKING WITHIN, LOOK BACK, ALSO THAT I MAY LOOK AHEAD WITH CLEARER UNDERSTANDING OF THE WAY I HAVE BEEN MOVING, AND IN WHAT DIRECTION. I NEED TO KNOW IF I AM GOING FORWARD OR RETREATING, WHETHER I HAVE BEEN WASTING, OR ENJOYING THE PRECIOUS MOMENTS OF LIFE. THERE HAVE BEEN FRICTIONS, ANNOYANCES AND SOMETIMES WRATH, BUT WERE THEY BECAUSE I WAS RIGHT AND OTHERS WRONG..... HAVE I HAD MY THOUGHTS TOO SHARPLY FOCUSED ON THAT WHICH PLEASED ME, SERVED MY SELF-ESTEEM, UNDERGIRDED MY SECURITY, OF WHICH I DID NOT INQUIRE WHETHER IT SERVED OR HAMPERED OTHERS..... HAVE I BEEN TRYING TO STOP THE CLOCK TO HOLD THE WORLD IN PERPETUATION OF WHAT WAS AN IS ALREADY SLIPPING AWAY..... HAVE I BEEN CRITICAL OF OTHERS FOR WHAT REALLY NEEDED CHANGING IN ME... LET ME INDEED TAKE COUNSEL OF MYSELF AND SET MY DIRECTIONS STRAIGHT. R.T. WESTON AS ADAPTED BY D. OSBORN 1967 Job cpu time: 0 days 1 hours 15 minutes 58.0 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Sun Dec 17 16:55:29 2017. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 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; 1/10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_2\IRC calcs\exo\E2_exo_IRCTSE_vhp115.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.8100589248,0.941847951,-0.0005227395 C,0,-2.0241858197,1.5677658011,0.6537223666 C,0,-2.024151072,-1.0236630407,0.6537289544 C,0,-0.8100362115,-0.3977237279,-0.0005150428 H,0,-0.0096230801,1.5478712087,-0.4169117687 H,0,-0.0095879173,-1.0037295756,-0.4169056665 C,0,-3.258255784,1.0495024125,-0.1303716954 H,0,-3.2425733524,1.4576891976,-1.1455961387 C,0,-3.2582644539,-0.5053621451,-0.1303939565 H,0,-3.2425880569,-0.9135177512,-1.1456319069 H,0,-2.0001191099,-2.1172159578,0.6310719989 H,0,-2.0001679488,2.66131834,0.6310664364 C,0,-2.1042044138,-0.5052174835,2.1166634578 H,0,-3.0081750345,-0.9046584214,2.587752024 H,0,-1.251334652,-0.8965158068,2.6801166631 C,0,-2.1042231948,1.0493210627,2.1166585915 H,0,-3.0081934652,1.4487504571,2.5877574162 H,0,-1.2513556158,1.4406364661,2.6801030555 O,0,-4.5097805362,-0.8729244562,0.4507748204 O,0,-4.5097676224,1.417060723,0.4508064277 C,0,-5.1078271012,0.2720634088,1.022229444 H,0,-6.179014307,0.2720735348,0.7865827081 H,0,-4.9733737256,0.2720499425,2.1164725503 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5146 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3396 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0869 calculate D2E/DX2 analytically ! ! R4 R(2,7) 1.5512 calculate D2E/DX2 analytically ! ! R5 R(2,12) 1.0941 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.5541 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5146 calculate D2E/DX2 analytically ! ! R8 R(3,9) 1.5513 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.0941 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.5541 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.0869 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.0943 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.5549 calculate D2E/DX2 analytically ! ! R14 R(7,20) 1.428 calculate D2E/DX2 analytically ! ! R15 R(9,10) 1.0943 calculate D2E/DX2 analytically ! ! R16 R(9,19) 1.428 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.0948 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.0945 calculate D2E/DX2 analytically ! ! R19 R(13,16) 1.5545 calculate D2E/DX2 analytically ! ! R20 R(14,23) 2.3385 calculate D2E/DX2 analytically ! ! R21 R(16,17) 1.0948 calculate D2E/DX2 analytically ! ! R22 R(16,18) 1.0945 calculate D2E/DX2 analytically ! ! R23 R(17,23) 2.3385 calculate D2E/DX2 analytically ! ! R24 R(19,21) 1.4125 calculate D2E/DX2 analytically ! ! R25 R(20,21) 1.4125 calculate D2E/DX2 analytically ! ! R26 R(21,22) 1.0968 calculate D2E/DX2 analytically ! ! R27 R(21,23) 1.1025 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 114.4108 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 121.6964 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 123.8874 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 106.3388 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 112.739 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 108.0616 calculate D2E/DX2 analytically ! ! A7 A(7,2,12) 109.9343 calculate D2E/DX2 analytically ! ! A8 A(7,2,16) 108.8674 calculate D2E/DX2 analytically ! ! A9 A(12,2,16) 110.7358 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 106.3377 calculate D2E/DX2 analytically ! ! A11 A(4,3,11) 112.7392 calculate D2E/DX2 analytically ! ! A12 A(4,3,13) 108.0618 calculate D2E/DX2 analytically ! ! A13 A(9,3,11) 109.9356 calculate D2E/DX2 analytically ! ! A14 A(9,3,13) 108.8666 calculate D2E/DX2 analytically ! ! A15 A(11,3,13) 110.736 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 114.4103 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 123.8877 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 121.6966 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 109.4454 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 109.5184 calculate D2E/DX2 analytically ! ! A21 A(2,7,20) 113.9231 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 111.9002 calculate D2E/DX2 analytically ! ! A23 A(8,7,20) 107.105 calculate D2E/DX2 analytically ! ! A24 A(9,7,20) 104.9157 calculate D2E/DX2 analytically ! ! A25 A(3,9,7) 109.5176 calculate D2E/DX2 analytically ! ! A26 A(3,9,10) 109.4463 calculate D2E/DX2 analytically ! ! A27 A(3,9,19) 113.923 calculate D2E/DX2 analytically ! ! A28 A(7,9,10) 111.9 calculate D2E/DX2 analytically ! ! A29 A(7,9,19) 104.9157 calculate D2E/DX2 analytically ! ! A30 A(10,9,19) 107.105 calculate D2E/DX2 analytically ! ! A31 A(3,13,14) 109.0174 calculate D2E/DX2 analytically ! ! A32 A(3,13,15) 108.9767 calculate D2E/DX2 analytically ! ! A33 A(3,13,16) 109.4866 calculate D2E/DX2 analytically ! ! A34 A(14,13,15) 106.944 calculate D2E/DX2 analytically ! ! A35 A(14,13,16) 111.3975 calculate D2E/DX2 analytically ! ! A36 A(15,13,16) 110.9478 calculate D2E/DX2 analytically ! ! A37 A(13,14,23) 115.0597 calculate D2E/DX2 analytically ! ! A38 A(2,16,13) 109.4868 calculate D2E/DX2 analytically ! ! A39 A(2,16,17) 109.0177 calculate D2E/DX2 analytically ! ! A40 A(2,16,18) 108.9765 calculate D2E/DX2 analytically ! ! A41 A(13,16,17) 111.3979 calculate D2E/DX2 analytically ! ! A42 A(13,16,18) 110.9474 calculate D2E/DX2 analytically ! ! A43 A(17,16,18) 106.9437 calculate D2E/DX2 analytically ! ! A44 A(16,17,23) 115.0597 calculate D2E/DX2 analytically ! ! A45 A(9,19,21) 109.0911 calculate D2E/DX2 analytically ! ! A46 A(7,20,21) 109.0911 calculate D2E/DX2 analytically ! ! A47 A(19,21,20) 108.3095 calculate D2E/DX2 analytically ! ! A48 A(19,21,22) 109.0619 calculate D2E/DX2 analytically ! ! A49 A(19,21,23) 110.4811 calculate D2E/DX2 analytically ! ! A50 A(20,21,22) 109.0618 calculate D2E/DX2 analytically ! ! A51 A(20,21,23) 110.4809 calculate D2E/DX2 analytically ! ! A52 A(22,21,23) 109.4117 calculate D2E/DX2 analytically ! ! A53 A(14,23,17) 60.4215 calculate D2E/DX2 analytically ! ! A54 A(14,23,21) 107.6088 calculate D2E/DX2 analytically ! ! A55 A(17,23,21) 107.6083 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -58.9781 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) -179.5153 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,16) 57.7691 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 121.8373 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) 1.3001 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,16) -121.4155 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 0.0005 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) -179.165 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) 179.1648 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) -0.0007 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) -67.1257 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,9) 55.8866 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,20) 173.0165 calculate D2E/DX2 analytically ! ! D14 D(12,2,7,8) 55.2041 calculate D2E/DX2 analytically ! ! D15 D(12,2,7,9) 178.2163 calculate D2E/DX2 analytically ! ! D16 D(12,2,7,20) -64.6537 calculate D2E/DX2 analytically ! ! D17 D(16,2,7,8) 176.6673 calculate D2E/DX2 analytically ! ! D18 D(16,2,7,9) -60.3205 calculate D2E/DX2 analytically ! ! D19 D(16,2,7,20) 56.8095 calculate D2E/DX2 analytically ! ! D20 D(1,2,16,13) -54.795 calculate D2E/DX2 analytically ! ! D21 D(1,2,16,17) -176.8897 calculate D2E/DX2 analytically ! ! D22 D(1,2,16,18) 66.7192 calculate D2E/DX2 analytically ! ! D23 D(7,2,16,13) 60.3014 calculate D2E/DX2 analytically ! ! D24 D(7,2,16,17) -61.7933 calculate D2E/DX2 analytically ! ! D25 D(7,2,16,18) -178.1844 calculate D2E/DX2 analytically ! ! D26 D(12,2,16,13) -178.7255 calculate D2E/DX2 analytically ! ! D27 D(12,2,16,17) 59.1797 calculate D2E/DX2 analytically ! ! D28 D(12,2,16,18) -57.2113 calculate D2E/DX2 analytically ! ! D29 D(9,3,4,1) 58.9758 calculate D2E/DX2 analytically ! ! D30 D(9,3,4,6) -121.8384 calculate D2E/DX2 analytically ! ! D31 D(11,3,4,1) 179.5139 calculate D2E/DX2 analytically ! ! D32 D(11,3,4,6) -1.3003 calculate D2E/DX2 analytically ! ! D33 D(13,3,4,1) -57.77 calculate D2E/DX2 analytically ! ! D34 D(13,3,4,6) 121.4158 calculate D2E/DX2 analytically ! ! D35 D(4,3,9,7) -55.8868 calculate D2E/DX2 analytically ! ! D36 D(4,3,9,10) 67.1253 calculate D2E/DX2 analytically ! ! D37 D(4,3,9,19) -173.0163 calculate D2E/DX2 analytically ! ! D38 D(11,3,9,7) -178.217 calculate D2E/DX2 analytically ! ! D39 D(11,3,9,10) -55.2048 calculate D2E/DX2 analytically ! ! D40 D(11,3,9,19) 64.6535 calculate D2E/DX2 analytically ! ! D41 D(13,3,9,7) 60.3194 calculate D2E/DX2 analytically ! ! D42 D(13,3,9,10) -176.6685 calculate D2E/DX2 analytically ! ! D43 D(13,3,9,19) -56.8101 calculate D2E/DX2 analytically ! ! D44 D(4,3,13,14) 176.8892 calculate D2E/DX2 analytically ! ! D45 D(4,3,13,15) -66.7194 calculate D2E/DX2 analytically ! ! D46 D(4,3,13,16) 54.7952 calculate D2E/DX2 analytically ! ! D47 D(9,3,13,14) 61.7943 calculate D2E/DX2 analytically ! ! D48 D(9,3,13,15) 178.1857 calculate D2E/DX2 analytically ! ! D49 D(9,3,13,16) -60.2996 calculate D2E/DX2 analytically ! ! D50 D(11,3,13,14) -59.1798 calculate D2E/DX2 analytically ! ! D51 D(11,3,13,15) 57.2116 calculate D2E/DX2 analytically ! ! D52 D(11,3,13,16) 178.7262 calculate D2E/DX2 analytically ! ! D53 D(2,7,9,3) 0.0004 calculate D2E/DX2 analytically ! ! D54 D(2,7,9,10) -121.5458 calculate D2E/DX2 analytically ! ! D55 D(2,7,9,19) 122.6604 calculate D2E/DX2 analytically ! ! D56 D(8,7,9,3) 121.5461 calculate D2E/DX2 analytically ! ! D57 D(8,7,9,10) -0.0001 calculate D2E/DX2 analytically ! ! D58 D(8,7,9,19) -115.7939 calculate D2E/DX2 analytically ! ! D59 D(20,7,9,3) -122.66 calculate D2E/DX2 analytically ! ! D60 D(20,7,9,10) 115.7938 calculate D2E/DX2 analytically ! ! D61 D(20,7,9,19) 0.0 calculate D2E/DX2 analytically ! ! D62 D(2,7,20,21) -108.2517 calculate D2E/DX2 analytically ! ! D63 D(8,7,20,21) 130.579 calculate D2E/DX2 analytically ! ! D64 D(9,7,20,21) 11.512 calculate D2E/DX2 analytically ! ! D65 D(3,9,19,21) 108.2508 calculate D2E/DX2 analytically ! ! D66 D(7,9,19,21) -11.5119 calculate D2E/DX2 analytically ! ! D67 D(10,9,19,21) -130.5788 calculate D2E/DX2 analytically ! ! D68 D(3,13,14,23) -82.1765 calculate D2E/DX2 analytically ! ! D69 D(15,13,14,23) 160.1409 calculate D2E/DX2 analytically ! ! D70 D(16,13,14,23) 38.7557 calculate D2E/DX2 analytically ! ! D71 D(3,13,16,2) 0.0001 calculate D2E/DX2 analytically ! ! D72 D(3,13,16,17) 120.6581 calculate D2E/DX2 analytically ! ! D73 D(3,13,16,18) -120.3186 calculate D2E/DX2 analytically ! ! D74 D(14,13,16,2) -120.6571 calculate D2E/DX2 analytically ! ! D75 D(14,13,16,17) 0.0009 calculate D2E/DX2 analytically ! ! D76 D(14,13,16,18) 119.0242 calculate D2E/DX2 analytically ! ! D77 D(15,13,16,2) 120.3193 calculate D2E/DX2 analytically ! ! D78 D(15,13,16,17) -119.0227 calculate D2E/DX2 analytically ! ! D79 D(15,13,16,18) 0.0005 calculate D2E/DX2 analytically ! ! D80 D(13,14,23,17) -42.4126 calculate D2E/DX2 analytically ! ! D81 D(13,14,23,21) 58.2365 calculate D2E/DX2 analytically ! ! D82 D(2,16,17,23) 82.1755 calculate D2E/DX2 analytically ! ! D83 D(13,16,17,23) -38.7574 calculate D2E/DX2 analytically ! ! D84 D(18,16,17,23) -160.1422 calculate D2E/DX2 analytically ! ! D85 D(16,17,23,14) 42.4131 calculate D2E/DX2 analytically ! ! D86 D(16,17,23,21) -58.2368 calculate D2E/DX2 analytically ! ! D87 D(9,19,21,20) 19.2273 calculate D2E/DX2 analytically ! ! D88 D(9,19,21,22) 137.8017 calculate D2E/DX2 analytically ! ! D89 D(9,19,21,23) -101.9052 calculate D2E/DX2 analytically ! ! D90 D(7,20,21,19) -19.2273 calculate D2E/DX2 analytically ! ! D91 D(7,20,21,22) -137.8018 calculate D2E/DX2 analytically ! ! D92 D(7,20,21,23) 101.9053 calculate D2E/DX2 analytically ! ! D93 D(19,21,23,14) 28.0524 calculate D2E/DX2 analytically ! ! D94 D(19,21,23,17) 91.7821 calculate D2E/DX2 analytically ! ! D95 D(20,21,23,14) -91.7812 calculate D2E/DX2 analytically ! ! D96 D(20,21,23,17) -28.0516 calculate D2E/DX2 analytically ! ! D97 D(22,21,23,14) 148.1357 calculate D2E/DX2 analytically ! ! D98 D(22,21,23,17) -148.1346 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.810059 0.941848 -0.000523 2 6 0 -2.024186 1.567766 0.653722 3 6 0 -2.024151 -1.023663 0.653729 4 6 0 -0.810036 -0.397724 -0.000515 5 1 0 -0.009623 1.547871 -0.416912 6 1 0 -0.009588 -1.003730 -0.416906 7 6 0 -3.258256 1.049502 -0.130372 8 1 0 -3.242573 1.457689 -1.145596 9 6 0 -3.258264 -0.505362 -0.130394 10 1 0 -3.242588 -0.913518 -1.145632 11 1 0 -2.000119 -2.117216 0.631072 12 1 0 -2.000168 2.661318 0.631066 13 6 0 -2.104204 -0.505217 2.116663 14 1 0 -3.008175 -0.904658 2.587752 15 1 0 -1.251335 -0.896516 2.680117 16 6 0 -2.104223 1.049321 2.116659 17 1 0 -3.008193 1.448750 2.587757 18 1 0 -1.251356 1.440636 2.680103 19 8 0 -4.509781 -0.872924 0.450775 20 8 0 -4.509768 1.417061 0.450806 21 6 0 -5.107827 0.272063 1.022229 22 1 0 -6.179014 0.272074 0.786583 23 1 0 -4.973374 0.272050 2.116473 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514567 0.000000 3 C 2.401104 2.591429 0.000000 4 C 1.339572 2.401111 1.514566 0.000000 5 H 1.086895 2.281472 3.437642 2.144618 0.000000 6 H 2.144621 3.437650 2.281473 1.086895 2.551601 7 C 2.454000 1.551235 2.536896 2.846947 3.299105 8 H 2.737592 2.175806 3.298368 3.266650 3.315280 9 C 2.846927 2.536858 1.551296 2.454033 3.853768 10 H 3.266627 3.298325 2.175872 2.737635 4.128139 11 H 3.342608 3.685130 1.094052 2.184457 4.300373 12 H 2.184455 1.094051 3.685129 3.342611 2.510038 13 C 2.872506 2.538476 1.554147 2.483721 3.875751 14 H 3.865290 3.289618 2.173226 3.433355 4.902471 15 H 3.280264 3.282721 2.172478 2.762123 4.136237 16 C 2.483721 1.554147 2.538472 2.872505 3.324888 17 H 3.433357 2.173230 3.289625 3.865296 4.246091 18 H 2.762116 2.172475 3.282709 3.280251 3.338398 19 O 4.145480 3.489461 2.498453 3.757338 5.183102 20 O 3.757309 2.498400 3.489498 4.145497 4.584904 21 C 4.468271 3.365039 3.365079 4.468291 5.448899 22 H 5.467524 4.354201 4.354248 5.467548 6.413848 23 H 4.718420 3.537828 3.537853 4.718433 5.717043 6 7 8 9 10 6 H 0.000000 7 C 3.853791 0.000000 8 H 4.128168 1.094323 0.000000 9 C 3.299145 1.554865 2.210080 0.000000 10 H 3.315339 2.210078 2.371207 1.094324 0.000000 11 H 2.510045 3.491534 4.180932 2.181933 2.479777 12 H 4.300376 2.181862 2.479682 3.491489 4.180875 13 C 3.324892 2.966168 3.973817 2.526088 3.479252 14 H 4.246093 3.357005 4.424197 2.758677 3.740746 15 H 3.338409 3.964034 4.913592 3.475592 4.312972 16 C 3.875753 2.526052 3.479211 2.966159 3.973808 17 H 4.902478 2.758651 3.740714 3.356998 4.424189 18 H 4.136227 3.475543 4.312912 3.964024 4.913583 19 O 4.584944 2.366383 3.096122 1.427989 2.038612 20 O 5.183123 1.427988 2.038611 2.366382 3.096119 21 C 5.448927 2.313831 3.095860 2.313831 3.095859 22 H 6.413882 3.158486 3.709675 3.158486 3.709674 23 H 5.717061 2.931616 3.878467 2.931617 3.878468 11 12 13 14 15 11 H 0.000000 12 H 4.778534 0.000000 13 C 2.194620 3.499253 0.000000 14 H 2.512980 4.190571 1.094824 0.000000 15 H 2.499874 4.173433 1.094523 1.759286 0.000000 16 C 3.499252 2.194618 1.554539 2.203882 2.197996 17 H 4.190579 2.512981 2.203887 2.353409 2.931784 18 H 4.173427 2.499867 2.197991 2.931783 2.337152 19 O 2.806986 4.338379 2.949100 2.611991 3.948163 20 O 4.338426 2.806913 3.500995 3.494524 4.576008 21 C 3.939481 3.939428 3.289939 2.871250 4.357373 22 H 4.816228 4.816164 4.356303 3.831857 5.406764 23 H 4.093318 4.093286 2.972588 2.338536 3.941677 16 17 18 19 20 16 C 0.000000 17 H 1.094824 0.000000 18 H 1.094523 1.759282 0.000000 19 O 3.500986 3.494515 4.576003 0.000000 20 O 2.949057 2.611951 3.948109 2.289985 0.000000 21 C 3.289915 2.871225 4.357348 1.412522 1.412522 22 H 4.356276 3.831828 5.406735 2.051860 2.051859 23 H 2.972570 2.338518 3.941661 2.073749 2.073746 21 22 23 21 C 0.000000 22 H 1.096801 0.000000 23 H 1.102473 1.795042 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.018080 0.669812 -0.670193 2 6 0 0.797348 1.295712 -0.028339 3 6 0 0.797407 -1.295717 -0.028357 4 6 0 2.018115 -0.669760 -0.670198 5 1 0 2.822709 1.275846 -1.078404 6 1 0 2.822768 -1.275755 -1.078422 7 6 0 -0.428668 0.777445 -0.824964 8 1 0 -0.402653 1.185641 -1.839972 9 6 0 -0.428662 -0.777420 -0.825001 10 1 0 -0.402645 -1.185566 -1.840031 11 1 0 0.821679 -2.389269 -0.050778 12 1 0 0.821586 2.389265 -0.050739 13 6 0 0.702456 -0.777286 1.433692 14 1 0 -0.206261 -1.176740 1.895547 15 1 0 1.549548 -1.168582 2.005796 16 6 0 0.702423 0.777252 1.433701 17 1 0 -0.206301 1.176669 1.895575 18 1 0 1.549505 1.168570 2.005805 19 8 0 -1.686028 -1.144999 -0.256610 20 8 0 -1.686037 1.144986 -0.256556 21 6 0 -2.289873 -0.000022 0.308736 22 1 0 -3.358605 -0.000020 0.062194 23 1 0 -2.166569 -0.000045 1.404292 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0110484 1.1808902 1.0821844 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 3.813619021002 1.265760375209 -1.266481271207 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 3.813619021002 1.265760375209 -1.266481271207 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 3.813619021002 1.265760375209 -1.266481271207 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 3.813619021002 1.265760375209 -1.266481271207 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 1.506770158066 2.448540707556 -0.053553229664 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 1.506770158066 2.448540707556 -0.053553229664 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 1.506770158066 2.448540707556 -0.053553229664 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 1.506770158066 2.448540707556 -0.053553229664 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 1.506881247642 -2.448550095358 -0.053586649394 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 1.506881247642 -2.448550095358 -0.053586649394 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 1.506881247642 -2.448550095358 -0.053586649394 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 1.506881247642 -2.448550095358 -0.053586649394 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 3.813685341619 -1.265663232651 -1.266490346039 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 3.813685341619 -1.265663232651 -1.266490346039 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 3.813685341619 -1.265663232651 -1.266490346039 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 3.813685341619 -1.265663232651 -1.266490346039 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 5.334146958714 2.410999838213 -2.037888213621 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 5.334146958714 2.410999838213 -2.037888213621 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 5.334258141776 -2.410826843764 -2.037921827760 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 5.334258141776 -2.410826843764 -2.037921827760 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 21 S 6 bf 65 - 65 -0.810065936579 1.469157591376 -1.558955687212 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 -0.810065936579 1.469157591376 -1.558955687212 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 -0.810065936579 1.469157591376 -1.558955687212 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 24 D 1 bf 74 - 79 -0.810065936579 1.469157591376 -1.558955687212 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 80 - 80 -0.760903410684 2.240537511104 -3.477043277413 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 -0.760903410684 2.240537511104 -3.477043277413 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 27 S 6 bf 82 - 82 -0.810054557379 -1.469110595823 -1.559025841395 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 C9 Shell 28 SP 3 bf 83 - 86 -0.810054557379 -1.469110595823 -1.559025841395 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 C9 Shell 29 SP 1 bf 87 - 90 -0.810054557379 -1.469110595823 -1.559025841395 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 30 D 1 bf 91 - 96 -0.810054557379 -1.469110595823 -1.559025841395 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 -0.760888823768 -2.240394225727 -3.477153730924 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 -0.760888823768 -2.240394225727 -3.477153730924 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 1.552747926655 -4.515064791442 -0.095957066775 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 1.552747926655 -4.515064791442 -0.095957066775 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 1.552571742120 4.515056346437 -0.095882704760 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 1.552571742120 4.515056346437 -0.095882704760 0.1612777588D+00 0.1000000000D+01 Atom C13 Shell 37 S 6 bf 103 - 103 1.327450162788 -1.468857901959 2.709284442086 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 C13 Shell 38 SP 3 bf 104 - 107 1.327450162788 -1.468857901959 2.709284442086 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 C13 Shell 39 SP 1 bf 108 - 111 1.327450162788 -1.468857901959 2.709284442086 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 40 D 1 bf 112 - 117 1.327450162788 -1.468857901959 2.709284442086 0.8000000000D+00 0.1000000000D+01 Atom H14 Shell 41 S 3 bf 118 - 118 -0.389776205502 -2.223716149682 3.582064583022 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 42 S 1 bf 119 - 119 -0.389776205502 -2.223716149682 3.582064583022 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 43 S 3 bf 120 - 120 2.928221353742 -2.208299951841 3.790406039660 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 44 S 1 bf 121 - 121 2.928221353742 -2.208299951841 3.790406039660 0.1612777588D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 1.327387439292 1.468794212892 2.709302801465 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 C16 Shell 46 SP 3 bf 123 - 126 1.327387439292 1.468794212892 2.709302801465 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 C16 Shell 47 SP 1 bf 127 - 130 1.327387439292 1.468794212892 2.709302801465 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 1.327387439292 1.468794212892 2.709302801465 0.8000000000D+00 0.1000000000D+01 Atom H17 Shell 49 S 3 bf 137 - 137 -0.389852508129 2.223582108598 3.582116680172 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 50 S 1 bf 138 - 138 -0.389852508129 2.223582108598 3.582116680172 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 51 S 3 bf 139 - 139 2.928140915750 2.208277774376 3.790421893469 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 2.928140915750 2.208277774376 3.790421893469 0.1612777588D+00 0.1000000000D+01 Atom O19 Shell 53 S 6 bf 141 - 141 -3.186131425096 -2.163735011553 -0.484922201915 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 -3.186131425096 -2.163735011553 -0.484922201915 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 -3.186131425096 -2.163735011553 -0.484922201915 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O19 Shell 56 D 1 bf 150 - 155 -3.186131425096 -2.163735011553 -0.484922201915 0.8000000000D+00 0.1000000000D+01 Atom O20 Shell 57 S 6 bf 156 - 156 -3.186147887838 2.163709824764 -0.484821103953 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 -3.186147887838 2.163709824764 -0.484821103953 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 -3.186147887838 2.163709824764 -0.484821103953 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O20 Shell 60 D 1 bf 165 - 170 -3.186147887838 2.163709824764 -0.484821103953 0.8000000000D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 -4.327233555798 -0.000042288818 0.583427030404 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 -4.327233555798 -0.000042288818 0.583427030404 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 -4.327233555798 -0.000042288818 0.583427030404 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 -4.327233555798 -0.000042288818 0.583427030404 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 -6.346844564125 -0.000037513770 0.117529706775 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 -6.346844564125 -0.000037513770 0.117529706775 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 -4.094222946995 -0.000085242725 2.653726870829 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 -4.094222946995 -0.000085242725 2.653726870829 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 676.8435772413 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= 7.27D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_2\IRC calcs\exo\E2_exo_IRCTSE_vhp115.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) = -500.584880260 A.U. after 1 cycles NFock= 1 Conv=0.30D-08 -V/T= 2.0092 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= 7.58D+01 3.96D+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= 1.32D+01 8.22D-01. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 9.72D-02 3.91D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 2.90D-04 2.21D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 3.92D-07 8.52D-05. 50 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 2.92D-10 2.10D-06. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 2.05D-13 6.04D-08. 1 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 1.39D-16 1.52D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 399 with 72 vectors. Isotropic polarizability for W= 0.000000 87.53 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 -- -19.15183 -19.15182 -10.27625 -10.23796 -10.23778 Alpha occ. eigenvalues -- -10.19216 -10.19213 -10.18532 -10.18447 -10.18259 Alpha occ. eigenvalues -- -10.18241 -1.08214 -0.99185 -0.86265 -0.75234 Alpha occ. eigenvalues -- -0.74955 -0.74118 -0.64160 -0.61846 -0.59222 Alpha occ. eigenvalues -- -0.58780 -0.52793 -0.50960 -0.49770 -0.48525 Alpha occ. eigenvalues -- -0.44841 -0.43792 -0.43326 -0.40530 -0.40504 Alpha occ. eigenvalues -- -0.39499 -0.38605 -0.37600 -0.35189 -0.33602 Alpha occ. eigenvalues -- -0.32368 -0.30711 -0.29993 -0.26217 -0.26129 Alpha occ. eigenvalues -- -0.23774 Alpha virt. eigenvalues -- 0.01200 0.08130 0.10155 0.10907 0.13089 Alpha virt. eigenvalues -- 0.13591 0.14069 0.14498 0.15472 0.17188 Alpha virt. eigenvalues -- 0.17330 0.17612 0.20201 0.20529 0.21062 Alpha virt. eigenvalues -- 0.22029 0.22375 0.22761 0.23989 0.24677 Alpha virt. eigenvalues -- 0.25519 0.28056 0.31705 0.34527 0.39847 Alpha virt. eigenvalues -- 0.42231 0.48770 0.50023 0.51630 0.53853 Alpha virt. eigenvalues -- 0.55201 0.55504 0.56426 0.59578 0.59592 Alpha virt. eigenvalues -- 0.61127 0.62245 0.63524 0.64071 0.66712 Alpha virt. eigenvalues -- 0.67518 0.67867 0.71086 0.71149 0.76831 Alpha virt. eigenvalues -- 0.78474 0.80781 0.81097 0.82510 0.83158 Alpha virt. eigenvalues -- 0.84534 0.84832 0.85262 0.86463 0.86757 Alpha virt. eigenvalues -- 0.88022 0.89904 0.91603 0.92078 0.93391 Alpha virt. eigenvalues -- 0.94097 0.94861 0.96369 1.02695 1.03194 Alpha virt. eigenvalues -- 1.08789 1.10642 1.11226 1.16025 1.17461 Alpha virt. eigenvalues -- 1.19812 1.21369 1.25606 1.30457 1.33026 Alpha virt. eigenvalues -- 1.37328 1.39213 1.48502 1.48915 1.53228 Alpha virt. eigenvalues -- 1.58340 1.60903 1.62608 1.63877 1.67126 Alpha virt. eigenvalues -- 1.69912 1.71230 1.74338 1.76600 1.77153 Alpha virt. eigenvalues -- 1.78109 1.83559 1.83731 1.87128 1.90591 Alpha virt. eigenvalues -- 1.92548 1.93270 1.99696 2.01116 2.01488 Alpha virt. eigenvalues -- 2.02187 2.05130 2.05685 2.07268 2.09674 Alpha virt. eigenvalues -- 2.12513 2.12977 2.18748 2.21052 2.21588 Alpha virt. eigenvalues -- 2.24428 2.26298 2.31048 2.36654 2.37325 Alpha virt. eigenvalues -- 2.39138 2.41212 2.44104 2.46288 2.46846 Alpha virt. eigenvalues -- 2.48831 2.54469 2.57265 2.62366 2.66994 Alpha virt. eigenvalues -- 2.67635 2.69537 2.70677 2.72700 2.77722 Alpha virt. eigenvalues -- 2.82129 2.82557 2.86894 2.89872 2.92695 Alpha virt. eigenvalues -- 2.99057 3.15552 4.01844 4.17448 4.21409 Alpha virt. eigenvalues -- 4.26816 4.27420 4.41461 4.42804 4.56019 Alpha virt. eigenvalues -- 4.56461 4.71276 5.03142 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.15183 -19.15182 -10.27625 -10.23796 -10.23778 1 1 C 1S -0.00002 0.00002 -0.00003 -0.00009 -0.00009 2 2S -0.00010 0.00010 -0.00009 -0.00022 -0.00022 3 2PX 0.00003 -0.00002 0.00002 0.00007 0.00009 4 2PY -0.00001 -0.00001 0.00005 0.00002 -0.00004 5 2PZ -0.00001 0.00000 0.00002 -0.00002 -0.00011 6 3S 0.00095 -0.00059 0.00015 0.00059 -0.00005 7 3PX -0.00055 0.00033 -0.00033 -0.00023 -0.00018 8 3PY -0.00029 -0.00002 -0.00029 0.00010 0.00053 9 3PZ 0.00018 -0.00007 0.00014 0.00008 0.00009 10 4XX 0.00000 0.00000 0.00000 0.00001 0.00001 11 4YY -0.00003 0.00003 -0.00002 -0.00005 -0.00014 12 4ZZ -0.00004 0.00006 -0.00003 -0.00010 -0.00012 13 4XY 0.00000 0.00001 0.00000 -0.00001 0.00004 14 4XZ -0.00001 0.00000 -0.00002 0.00004 0.00006 15 4YZ 0.00001 -0.00001 0.00000 0.00006 0.00003 16 2 C 1S 0.00000 0.00001 0.00005 0.00133 0.00130 17 2S -0.00001 0.00004 0.00020 -0.00022 -0.00056 18 2PX 0.00002 -0.00005 0.00000 0.00008 -0.00023 19 2PY 0.00001 0.00000 -0.00004 0.00006 0.00005 20 2PZ 0.00000 0.00001 0.00003 -0.00001 -0.00025 21 3S -0.00046 0.00018 -0.00126 0.00322 0.00684 22 3PX -0.00011 0.00028 0.00031 -0.00181 -0.00259 23 3PY 0.00019 -0.00005 0.00079 -0.00065 -0.00225 24 3PZ -0.00006 -0.00025 -0.00064 -0.00045 -0.00021 25 4XX -0.00002 0.00000 0.00002 -0.00022 -0.00015 26 4YY -0.00002 0.00002 0.00003 -0.00012 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0.00244 -0.00005 186 22 H 1S 0.00000 -0.00007 -0.00022 -0.00004 0.00002 187 2S 0.00008 -0.00145 -0.00474 -0.00110 0.00071 188 23 H 1S 0.00000 -0.00004 0.00002 -0.00003 -0.00027 189 2S 0.00003 -0.00040 0.00081 -0.00088 -0.00829 161 162 163 164 165 161 3S 0.78385 162 3PX 0.00000 0.23653 163 3PY 0.00000 0.00000 0.27755 164 3PZ 0.00000 0.00000 0.00000 0.35371 165 4XX -0.00172 0.00000 0.00000 0.00000 0.00107 166 4YY -0.01357 0.00000 0.00000 0.00000 -0.00009 167 4ZZ -0.00710 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00091 -0.00028 -0.00313 -0.00035 0.00000 172 2S -0.01551 0.00287 0.03081 0.00341 -0.00009 173 2PX 0.00293 -0.00335 0.01542 0.00144 -0.00010 174 2PY 0.00816 0.00874 0.01976 0.01179 -0.00047 175 2PZ 0.00283 0.00126 0.01409 -0.00476 -0.00002 176 3S -0.06249 0.00081 0.02257 0.00197 0.00010 177 3PX -0.00477 -0.00078 0.00707 0.00227 -0.00041 178 3PY -0.00292 0.00439 -0.00002 0.00903 -0.00033 179 3PZ -0.00344 0.00311 0.00609 0.00951 -0.00015 180 4XX -0.00173 -0.00106 0.00064 0.00130 0.00004 181 4YY 0.00645 0.00193 -0.00101 0.00254 -0.00013 182 4ZZ -0.00154 0.00097 0.00000 -0.00137 -0.00003 183 4XY 0.00072 0.00053 0.00098 0.00093 0.00000 184 4XZ 0.00008 -0.00002 0.00059 0.00017 0.00000 185 4YZ 0.00094 0.00087 0.00099 0.00100 -0.00004 186 22 H 1S -0.00193 -0.00462 -0.00032 0.00062 0.00012 187 2S -0.00378 -0.01772 -0.00269 0.00322 0.00088 188 23 H 1S -0.00178 0.00055 -0.00058 -0.00662 -0.00001 189 2S -0.00421 0.00396 -0.00298 -0.03303 -0.00028 166 167 168 169 170 166 4YY 0.00280 167 4ZZ -0.00002 0.00072 168 4XY 0.00000 0.00000 0.00151 169 4XZ 0.00000 0.00000 0.00000 0.00050 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00134 171 21 C 1S -0.00017 0.00000 -0.00006 -0.00001 -0.00008 172 2S 0.00288 0.00001 0.00071 0.00011 0.00086 173 2PX 0.00193 0.00007 0.00005 0.00001 0.00058 174 2PY 0.00176 -0.00003 0.00023 0.00011 0.00084 175 2PZ 0.00166 -0.00004 0.00035 0.00003 0.00006 176 3S 0.00292 0.00058 0.00025 0.00002 0.00029 177 3PX 0.00090 0.00016 0.00015 0.00006 0.00012 178 3PY 0.00012 0.00041 0.00004 -0.00001 0.00005 179 3PZ 0.00081 -0.00019 0.00009 0.00002 0.00027 180 4XX 0.00000 -0.00004 0.00000 0.00000 0.00001 181 4YY -0.00007 -0.00005 0.00010 -0.00005 0.00010 182 4ZZ 0.00001 0.00003 0.00000 0.00000 0.00000 183 4XY 0.00013 -0.00003 0.00000 0.00000 0.00012 184 4XZ 0.00014 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00017 0.00000 0.00005 0.00000 0.00001 186 22 H 1S 0.00000 -0.00001 0.00004 0.00000 0.00000 187 2S -0.00030 -0.00025 -0.00003 -0.00001 0.00001 188 23 H 1S 0.00000 0.00008 0.00000 0.00002 0.00002 189 2S -0.00010 0.00065 0.00001 0.00007 -0.00019 171 172 173 174 175 171 21 C 1S 2.04971 172 2S -0.01413 0.34152 173 2PX 0.00000 0.00000 0.42267 174 2PY 0.00000 0.00000 0.00000 0.29839 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.42341 176 3S -0.02740 0.20764 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.08940 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.04070 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.07764 180 4XX -0.00140 0.00019 0.00000 0.00000 0.00000 181 4YY -0.00104 -0.00719 0.00000 0.00000 0.00000 182 4ZZ -0.00137 -0.00088 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S -0.00189 0.03363 0.09487 0.00000 0.00671 187 2S -0.00129 0.01889 0.05551 0.00000 0.00524 188 23 H 1S -0.00182 0.03181 0.00213 0.00000 0.09703 189 2S -0.00088 0.01388 0.00201 0.00000 0.06191 176 177 178 179 180 176 3S 0.22657 177 3PX 0.00000 0.06347 178 3PY 0.00000 0.00000 0.02924 179 3PZ 0.00000 0.00000 0.00000 0.05828 180 4XX 0.00120 0.00000 0.00000 0.00000 0.00328 181 4YY -0.00773 0.00000 0.00000 0.00000 -0.00041 182 4ZZ 0.00171 0.00000 0.00000 0.00000 -0.00054 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.03844 0.04908 0.00000 0.00082 0.00860 187 2S 0.02309 0.04170 0.00000 0.00049 0.00866 188 23 H 1S 0.04257 0.00081 0.00000 0.04062 -0.00135 189 2S 0.02630 0.00098 0.00000 0.02665 -0.00570 181 182 183 184 185 181 4YY 0.00365 182 4ZZ -0.00054 0.00373 183 4XY 0.00000 0.00000 0.00264 184 4XZ 0.00000 0.00000 0.00000 0.00101 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00290 186 22 H 1S -0.00138 -0.00150 0.00000 0.00098 0.00000 187 2S -0.00237 -0.00522 0.00000 0.00020 0.00000 188 23 H 1S -0.00152 0.00954 0.00000 0.00018 0.00000 189 2S -0.00374 0.01139 0.00000 0.00000 0.00000 186 187 188 189 186 22 H 1S 0.22416 187 2S 0.11531 0.16269 188 23 H 1S -0.00073 -0.01173 0.22508 189 2S -0.01326 -0.04762 0.12846 0.21970 Gross orbital populations: 1 1 1 C 1S 1.99207 2 2S 0.70481 3 2PX 0.68825 4 2PY 0.76737 5 2PZ 0.60155 6 3S 0.52878 7 3PX 0.24993 8 3PY 0.19744 9 3PZ 0.37907 10 4XX 0.00053 11 4YY 0.00282 12 4ZZ -0.01853 13 4XY 0.01248 14 4XZ 0.00420 15 4YZ 0.00742 16 2 C 1S 1.99295 17 2S 0.68123 18 2PX 0.68961 19 2PY 0.72281 20 2PZ 0.68571 21 3S 0.59379 22 3PX 0.22736 23 3PY 0.29305 24 3PZ 0.23821 25 4XX -0.00487 26 4YY 0.01098 27 4ZZ -0.00443 28 4XY 0.00600 29 4XZ 0.01053 30 4YZ 0.00589 31 3 C 1S 1.99295 32 2S 0.68123 33 2PX 0.68960 34 2PY 0.72281 35 2PZ 0.68570 36 3S 0.59381 37 3PX 0.22738 38 3PY 0.29305 39 3PZ 0.23821 40 4XX -0.00487 41 4YY 0.01098 42 4ZZ -0.00443 43 4XY 0.00600 44 4XZ 0.01052 45 4YZ 0.00589 46 4 C 1S 1.99207 47 2S 0.70481 48 2PX 0.68825 49 2PY 0.76737 50 2PZ 0.60155 51 3S 0.52878 52 3PX 0.24993 53 3PY 0.19744 54 3PZ 0.37907 55 4XX 0.00053 56 4YY 0.00282 57 4ZZ -0.01853 58 4XY 0.01248 59 4XZ 0.00420 60 4YZ 0.00742 61 5 H 1S 0.53035 62 2S 0.33892 63 6 H 1S 0.53035 64 2S 0.33891 65 7 C 1S 1.99263 66 2S 0.69813 67 2PX 0.60441 68 2PY 0.70699 69 2PZ 0.71235 70 3S 0.48231 71 3PX 0.13467 72 3PY 0.23689 73 3PZ 0.25909 74 4XX 0.00561 75 4YY -0.00071 76 4ZZ 0.00762 77 4XY 0.01050 78 4XZ 0.01486 79 4YZ 0.00796 80 8 H 1S 0.53954 81 2S 0.31923 82 9 C 1S 1.99263 83 2S 0.69813 84 2PX 0.60439 85 2PY 0.70698 86 2PZ 0.71234 87 3S 0.48233 88 3PX 0.13468 89 3PY 0.23689 90 3PZ 0.25910 91 4XX 0.00561 92 4YY -0.00071 93 4ZZ 0.00762 94 4XY 0.01050 95 4XZ 0.01486 96 4YZ 0.00796 97 10 H 1S 0.53954 98 2S 0.31923 99 11 H 1S 0.53499 100 2S 0.33522 101 12 H 1S 0.53499 102 2S 0.33522 103 13 C 1S 1.99223 104 2S 0.68035 105 2PX 0.72682 106 2PY 0.68421 107 2PZ 0.68602 108 3S 0.59556 109 3PX 0.33935 110 3PY 0.27161 111 3PZ 0.27920 112 4XX 0.00595 113 4YY -0.00231 114 4ZZ -0.00199 115 4XY 0.00707 116 4XZ 0.00964 117 4YZ 0.00715 118 14 H 1S 0.53030 119 2S 0.31905 120 15 H 1S 0.53166 121 2S 0.32672 122 16 C 1S 1.99223 123 2S 0.68035 124 2PX 0.72682 125 2PY 0.68421 126 2PZ 0.68602 127 3S 0.59556 128 3PX 0.33936 129 3PY 0.27161 130 3PZ 0.27921 131 4XX 0.00595 132 4YY -0.00231 133 4ZZ -0.00199 134 4XY 0.00707 135 4XZ 0.00964 136 4YZ 0.00715 137 17 H 1S 0.53030 138 2S 0.31905 139 18 H 1S 0.53166 140 2S 0.32672 141 19 O 1S 1.99233 142 2S 0.89298 143 2PX 0.89252 144 2PY 0.95957 145 2PZ 1.06556 146 3S 1.02002 147 3PX 0.48938 148 3PY 0.56357 149 3PZ 0.62270 150 4XX 0.00514 151 4YY -0.00268 152 4ZZ -0.00986 153 4XY 0.00757 154 4XZ 0.00338 155 4YZ 0.00547 156 20 O 1S 1.99233 157 2S 0.89298 158 2PX 0.89252 159 2PY 0.95956 160 2PZ 1.06556 161 3S 1.02002 162 3PX 0.48938 163 3PY 0.56356 164 3PZ 0.62271 165 4XX 0.00514 166 4YY -0.00267 167 4ZZ -0.00986 168 4XY 0.00757 169 4XZ 0.00338 170 4YZ 0.00547 171 21 C 1S 1.99196 172 2S 0.70809 173 2PX 0.72366 174 2PY 0.54080 175 2PZ 0.72439 176 3S 0.44539 177 3PX 0.23848 178 3PY 0.10393 179 3PZ 0.23890 180 4XX 0.01353 181 4YY 0.00484 182 4ZZ 0.01366 183 4XY 0.01894 184 4XZ 0.00673 185 4YZ 0.02049 186 22 H 1S 0.54162 187 2S 0.31452 188 23 H 1S 0.54359 189 2S 0.33684 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.978452 0.345777 -0.051470 0.654507 0.366288 -0.047067 2 C 0.345777 5.070663 0.009560 -0.051469 -0.041991 0.005506 3 C -0.051470 0.009560 5.070667 0.345778 0.005506 -0.041991 4 C 0.654507 -0.051469 0.345778 4.978443 -0.047067 0.366288 5 H 0.366288 -0.041991 0.005506 -0.047067 0.592967 -0.006581 6 H -0.047067 0.005506 -0.041991 0.366288 -0.006581 0.592966 7 C -0.033700 0.347047 -0.048226 -0.017409 0.002218 0.000008 8 H 0.002424 -0.063398 0.003267 0.001582 0.000335 0.000010 9 C -0.017411 -0.048227 0.347043 -0.033699 0.000008 0.002218 10 H 0.001582 0.003267 -0.063392 0.002424 0.000010 0.000335 11 H 0.006779 -0.000012 0.370085 -0.035313 -0.000131 -0.005885 12 H -0.035312 0.370086 -0.000012 0.006779 -0.005885 -0.000131 13 C -0.033362 -0.039847 0.345647 -0.025720 -0.000175 0.003486 14 H 0.000879 0.001505 -0.033515 0.005135 0.000019 -0.000181 15 H 0.002124 0.001614 -0.030481 -0.004804 -0.000003 0.000492 16 C -0.025720 0.345648 -0.039848 -0.033361 0.003486 -0.000175 17 H 0.005135 -0.033515 0.001505 0.000879 -0.000181 0.000019 18 H -0.004803 -0.030481 0.001614 0.002124 0.000493 -0.000003 19 O 0.000847 -0.001098 -0.045142 0.002474 0.000003 -0.000051 20 O 0.002474 -0.045145 -0.001098 0.000846 -0.000051 0.000003 21 C -0.000127 0.001062 0.001062 -0.000127 0.000001 0.000001 22 H 0.000015 -0.000425 -0.000425 0.000015 0.000000 0.000000 23 H -0.000111 0.002688 0.002688 -0.000111 0.000000 0.000000 7 8 9 10 11 12 1 C -0.033700 0.002424 -0.017411 0.001582 0.006779 -0.035312 2 C 0.347047 -0.063398 -0.048227 0.003267 -0.000012 0.370086 3 C -0.048226 0.003267 0.347043 -0.063392 0.370085 -0.000012 4 C -0.017409 0.001582 -0.033699 0.002424 -0.035313 0.006779 5 H 0.002218 0.000335 0.000008 0.000010 -0.000131 -0.005885 6 H 0.000008 0.000010 0.002218 0.000335 -0.005885 -0.000131 7 C 4.895969 0.375366 0.330855 -0.036462 0.005514 -0.036973 8 H 0.375366 0.614981 -0.036462 -0.006019 -0.000168 -0.004991 9 C 0.330855 -0.036462 4.895979 0.375361 -0.036968 0.005515 10 H -0.036462 -0.006019 0.375361 0.614975 -0.004989 -0.000168 11 H 0.005514 -0.000168 -0.036968 -0.004989 0.610113 0.000000 12 H -0.036973 -0.004991 0.005515 -0.000168 0.000000 0.610118 13 C -0.024549 0.000109 -0.025768 0.006115 -0.040581 0.005162 14 H 0.002524 -0.000040 -0.009870 0.000254 -0.001201 -0.000134 15 H 0.000200 0.000008 0.004506 -0.000159 -0.002394 -0.000145 16 C -0.025770 0.006116 -0.024551 0.000109 0.005162 -0.040581 17 H -0.009871 0.000254 0.002524 -0.000040 -0.000134 -0.001201 18 H 0.004506 -0.000159 0.000200 0.000008 -0.000145 -0.002394 19 O -0.032060 0.002699 0.227104 -0.042477 0.000841 -0.000074 20 O 0.227104 -0.042478 -0.032061 0.002699 -0.000074 0.000841 21 C -0.057812 0.005704 -0.057813 0.005704 -0.000360 -0.000360 22 H 0.002844 0.000245 0.002844 0.000245 -0.000002 -0.000002 23 H 0.001996 -0.000610 0.001997 -0.000609 0.000073 0.000073 13 14 15 16 17 18 1 C -0.033362 0.000879 0.002124 -0.025720 0.005135 -0.004803 2 C -0.039847 0.001505 0.001614 0.345648 -0.033515 -0.030481 3 C 0.345647 -0.033515 -0.030481 -0.039848 0.001505 0.001614 4 C -0.025720 0.005135 -0.004804 -0.033361 0.000879 0.002124 5 H -0.000175 0.000019 -0.000003 0.003486 -0.000181 0.000493 6 H 0.003486 -0.000181 0.000492 -0.000175 0.000019 -0.000003 7 C -0.024549 0.002524 0.000200 -0.025770 -0.009871 0.004506 8 H 0.000109 -0.000040 0.000008 0.006116 0.000254 -0.000159 9 C -0.025768 -0.009870 0.004506 -0.024551 0.002524 0.000200 10 H 0.006115 0.000254 -0.000159 0.000109 -0.000040 0.000008 11 H -0.040581 -0.001201 -0.002394 0.005162 -0.000134 -0.000145 12 H 0.005162 -0.000134 -0.000145 -0.040581 -0.001201 -0.002394 13 C 5.086241 0.362106 0.368597 0.357684 -0.032832 -0.030327 14 H 0.362106 0.587388 -0.035720 -0.032832 -0.010009 0.004164 15 H 0.368597 -0.035720 0.591171 -0.030326 0.004164 -0.010643 16 C 0.357684 -0.032832 -0.030326 5.086246 0.362107 0.368596 17 H -0.032832 -0.010009 0.004164 0.362107 0.587386 -0.035720 18 H -0.030327 0.004164 -0.010643 0.368596 -0.035720 0.591172 19 O -0.001604 0.009429 0.000156 0.000880 -0.000387 -0.000019 20 O 0.000879 -0.000387 -0.000019 -0.001605 0.009430 0.000156 21 C 0.000596 -0.000481 0.000016 0.000596 -0.000481 0.000016 22 H 0.000148 0.000119 -0.000002 0.000148 0.000119 -0.000002 23 H -0.001139 0.000192 0.000023 -0.001139 0.000192 0.000023 19 20 21 22 23 1 C 0.000847 0.002474 -0.000127 0.000015 -0.000111 2 C -0.001098 -0.045145 0.001062 -0.000425 0.002688 3 C -0.045142 -0.001098 0.001062 -0.000425 0.002688 4 C 0.002474 0.000846 -0.000127 0.000015 -0.000111 5 H 0.000003 -0.000051 0.000001 0.000000 0.000000 6 H -0.000051 0.000003 0.000001 0.000000 0.000000 7 C -0.032060 0.227104 -0.057812 0.002844 0.001996 8 H 0.002699 -0.042478 0.005704 0.000245 -0.000610 9 C 0.227104 -0.032061 -0.057813 0.002844 0.001997 10 H -0.042477 0.002699 0.005704 0.000245 -0.000609 11 H 0.000841 -0.000074 -0.000360 -0.000002 0.000073 12 H -0.000074 0.000841 -0.000360 -0.000002 0.000073 13 C -0.001604 0.000879 0.000596 0.000148 -0.001139 14 H 0.009429 -0.000387 -0.000481 0.000119 0.000192 15 H 0.000156 -0.000019 0.000016 -0.000002 0.000023 16 C 0.000880 -0.001605 0.000596 0.000148 -0.001139 17 H -0.000387 0.009430 -0.000481 0.000119 0.000192 18 H -0.000019 0.000156 0.000016 -0.000002 0.000023 19 O 8.257469 -0.048519 0.264186 -0.033554 -0.053462 20 O -0.048519 8.257476 0.264186 -0.033554 -0.053462 21 C 0.264186 0.264186 4.642185 0.373254 0.352786 22 H -0.033554 -0.033554 0.373254 0.617467 -0.073352 23 H -0.053462 -0.053462 0.352786 -0.073352 0.701692 Mulliken charges: 1 1 C -0.118201 2 C -0.148818 3 C -0.148824 4 C -0.118194 5 H 0.130731 6 H 0.130732 7 C 0.126680 8 H 0.141225 9 C 0.126677 10 H 0.141226 11 H 0.129791 12 H 0.129791 13 C -0.280867 14 H 0.150657 15 H 0.141625 16 C -0.280870 17 H 0.150658 18 H 0.141624 19 O -0.507640 20 O -0.507642 21 C 0.206210 22 H 0.143856 23 H 0.119570 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.012531 2 C -0.019027 3 C -0.019034 4 C 0.012538 7 C 0.267905 9 C 0.267903 13 C 0.011415 16 C 0.011412 19 O -0.507640 20 O -0.507642 21 C 0.469637 APT charges: 1 1 C -0.029103 2 C 0.045551 3 C 0.045554 4 C -0.029102 5 H 0.006840 6 H 0.006842 7 C 0.439886 8 H -0.066508 9 C 0.439891 10 H -0.066507 11 H -0.046253 12 H -0.046253 13 C 0.072443 14 H -0.023103 15 H -0.039029 16 C 0.072443 17 H -0.023101 18 H -0.039030 19 O -0.690513 20 O -0.690511 21 C 0.840606 22 H -0.075540 23 H -0.105501 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.022263 2 C -0.000702 3 C -0.000699 4 C -0.022260 7 C 0.373378 9 C 0.373384 13 C 0.010311 16 C 0.010312 19 O -0.690513 20 O -0.690511 21 C 0.659565 Electronic spatial extent (au): = 1323.8999 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3957 Y= 0.0000 Z= 0.1094 Tot= 1.4000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.4646 YY= -66.6806 ZZ= -63.4982 XY= 0.0000 XZ= -2.2576 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4165 YY= -1.7995 ZZ= 1.3829 XY= 0.0000 XZ= -2.2576 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -18.0562 YYY= 0.0004 ZZZ= -2.8515 XYY= 8.7977 XXY= -0.0005 XXZ= 1.6020 XZZ= -5.9606 YZZ= 0.0000 YYZ= -2.2190 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -849.6061 YYYY= -446.1644 ZZZZ= -383.3414 XXXY= 0.0001 XXXZ= -18.3850 YYYX= -0.0003 YYYZ= -0.0004 ZZZX= 7.7284 ZZZY= 0.0005 XXYY= -234.1633 XXZZ= -209.5811 YYZZ= -135.8152 XXYZ= -0.0003 YYXZ= -4.1011 ZZXY= -0.0001 N-N= 6.768435772413D+02 E-N=-2.518879723195D+03 KE= 4.960158728407D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.151825 29.025956 2 O -19.151821 29.025937 3 O -10.276249 15.888561 4 O -10.237964 15.886706 5 O -10.237781 15.895166 6 O -10.192158 15.895053 7 O -10.192130 15.885780 8 O -10.185315 15.874790 9 O -10.184473 15.888910 10 O -10.182590 15.882784 11 O -10.182407 15.889137 12 O -1.082142 2.272866 13 O -0.991848 2.735962 14 O -0.862654 1.369754 15 O -0.752339 1.585609 16 O -0.749549 1.504787 17 O -0.741181 1.508542 18 O -0.641596 1.710432 19 O -0.618465 1.580731 20 O -0.592215 1.505175 21 O -0.587797 1.481328 22 O -0.527926 1.019459 23 O -0.509596 1.090699 24 O -0.497705 1.537119 25 O -0.485248 1.473058 26 O -0.448412 1.148120 27 O -0.437922 1.530809 28 O -0.433263 1.390554 29 O -0.405298 1.380234 30 O -0.405041 1.341310 31 O -0.394987 1.177480 32 O -0.386054 1.201073 33 O -0.375999 1.489615 34 O -0.351893 1.595831 35 O -0.336022 2.229950 36 O -0.323681 1.654505 37 O -0.307110 1.458508 38 O -0.299933 1.564363 39 O -0.262173 2.082123 40 O -0.261294 1.598714 41 O -0.237744 1.750446 42 V 0.011995 1.420252 43 V 0.081298 0.928739 44 V 0.101546 1.056336 45 V 0.109072 0.991170 46 V 0.130892 1.875481 47 V 0.135912 1.154302 48 V 0.140685 1.547228 49 V 0.144976 1.065476 50 V 0.154722 1.195040 51 V 0.171878 1.351245 52 V 0.173304 1.565630 53 V 0.176116 1.276486 54 V 0.202015 1.726155 55 V 0.205292 1.205759 56 V 0.210618 1.600272 57 V 0.220289 1.668697 58 V 0.223751 1.688755 59 V 0.227614 1.186187 60 V 0.239891 1.565177 61 V 0.246768 1.894763 62 V 0.255186 1.660445 63 V 0.280563 1.671679 64 V 0.317050 2.497269 65 V 0.345272 1.893584 66 V 0.398465 2.188298 67 V 0.422312 2.113957 68 V 0.487700 1.683171 69 V 0.500232 1.875477 70 V 0.516301 1.797496 71 V 0.538529 1.936507 72 V 0.552008 2.649242 73 V 0.555040 2.022248 74 V 0.564256 2.299849 75 V 0.595785 2.315213 76 V 0.595923 2.436578 77 V 0.611268 2.341469 78 V 0.622453 2.207464 79 V 0.635240 2.521200 80 V 0.640713 2.282587 81 V 0.667118 2.359805 82 V 0.675184 2.460404 83 V 0.678666 2.701806 84 V 0.710862 2.371360 85 V 0.711492 2.258007 86 V 0.768305 2.209869 87 V 0.784743 2.152629 88 V 0.807811 2.693018 89 V 0.810974 2.246854 90 V 0.825096 2.396781 91 V 0.831580 2.609381 92 V 0.845336 2.782085 93 V 0.848324 2.794892 94 V 0.852621 2.491798 95 V 0.864634 2.688578 96 V 0.867571 2.607219 97 V 0.880217 2.586312 98 V 0.899039 2.533787 99 V 0.916028 2.689497 100 V 0.920783 2.403119 101 V 0.933908 2.519932 102 V 0.940970 2.863302 103 V 0.948609 2.797723 104 V 0.963694 2.539202 105 V 1.026949 2.599319 106 V 1.031937 2.801821 107 V 1.087889 2.313363 108 V 1.106424 2.873862 109 V 1.112264 3.113103 110 V 1.160249 2.385124 111 V 1.174609 2.557545 112 V 1.198120 2.563151 113 V 1.213686 2.288097 114 V 1.256057 2.482309 115 V 1.304575 2.609566 116 V 1.330263 2.550866 117 V 1.373278 2.938299 118 V 1.392134 2.867288 119 V 1.485016 2.626372 120 V 1.489155 2.678811 121 V 1.532284 2.725578 122 V 1.583400 2.743390 123 V 1.609026 2.759654 124 V 1.626083 2.897867 125 V 1.638766 2.834761 126 V 1.671263 2.897778 127 V 1.699120 2.985473 128 V 1.712303 3.009002 129 V 1.743383 2.989144 130 V 1.766001 3.037188 131 V 1.771532 3.107818 132 V 1.781087 3.047536 133 V 1.835586 3.349104 134 V 1.837312 3.057329 135 V 1.871278 3.325030 136 V 1.905908 3.274421 137 V 1.925479 3.387099 138 V 1.932704 3.290030 139 V 1.996956 3.527459 140 V 2.011159 3.874431 141 V 2.014885 3.692837 142 V 2.021867 3.390700 143 V 2.051300 3.636692 144 V 2.056853 3.503253 145 V 2.072678 3.516117 146 V 2.096741 3.527876 147 V 2.125134 3.542920 148 V 2.129775 3.630431 149 V 2.187481 3.452323 150 V 2.210522 3.741827 151 V 2.215881 3.872414 152 V 2.244282 3.803937 153 V 2.262979 3.676597 154 V 2.310481 3.759833 155 V 2.366538 3.767656 156 V 2.373252 3.814649 157 V 2.391380 3.785811 158 V 2.412122 3.733265 159 V 2.441041 4.009622 160 V 2.462885 3.895086 161 V 2.468458 3.929686 162 V 2.488309 3.944405 163 V 2.544687 3.988153 164 V 2.572646 4.036314 165 V 2.623660 4.312889 166 V 2.669942 4.162773 167 V 2.676354 4.200004 168 V 2.695373 4.183472 169 V 2.706765 4.236068 170 V 2.727005 4.238395 171 V 2.777218 4.474781 172 V 2.821293 4.339883 173 V 2.825570 4.374042 174 V 2.868939 4.648275 175 V 2.898718 4.626000 176 V 2.926954 4.663977 177 V 2.990566 4.591062 178 V 3.155523 5.126167 179 V 4.018443 10.853204 180 V 4.174480 10.154014 181 V 4.214088 10.610393 182 V 4.268156 10.215456 183 V 4.274202 10.388541 184 V 4.414608 10.638206 185 V 4.428038 10.558427 186 V 4.560187 10.555292 187 V 4.564608 10.636588 188 V 4.712756 11.132644 189 V 5.031418 12.107638 Total kinetic energy from orbitals= 4.960158728407D+02 Exact polarizability: 96.206 0.000 87.405 -6.492 0.000 78.992 Approx polarizability: 131.466 -0.001 142.584 -10.745 0.000 114.209 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 --- -9.0658 -0.0007 0.0005 0.0014 2.6804 5.7400 Low frequencies --- 109.3951 160.0848 236.3571 Diagonal vibrational polarizability: 12.0811030 3.4774341 9.7627154 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 -- 109.3936 160.0812 236.3564 Red. masses -- 5.2712 2.3076 4.1896 Frc consts -- 0.0372 0.0348 0.1379 IR Inten -- 0.0536 7.8381 4.4475 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.08 -0.06 -0.01 0.00 0.04 -0.09 0.00 -0.05 2 6 0.06 0.03 -0.08 -0.02 0.00 0.00 -0.01 0.00 0.11 3 6 -0.06 0.03 0.08 -0.02 0.00 0.00 -0.01 0.00 0.11 4 6 -0.02 -0.08 0.06 -0.01 0.00 0.04 -0.09 0.00 -0.05 5 1 0.04 -0.14 -0.11 0.00 0.00 0.06 -0.16 0.00 -0.21 6 1 -0.04 -0.14 0.11 0.00 0.00 0.06 -0.16 0.00 -0.21 7 6 -0.02 0.03 0.05 0.00 0.00 -0.04 0.00 0.00 0.07 8 1 -0.20 0.09 0.06 0.02 0.02 -0.03 0.14 -0.01 0.07 9 6 0.02 0.03 -0.05 0.00 0.00 -0.04 0.00 0.00 0.07 10 1 0.20 0.09 -0.06 0.02 -0.02 -0.03 0.14 0.01 0.07 11 1 -0.12 0.03 0.16 -0.02 0.00 0.01 0.00 0.00 0.12 12 1 0.12 0.03 -0.16 -0.02 0.00 0.01 0.00 0.00 0.12 13 6 -0.08 0.14 0.05 -0.04 0.00 0.00 0.21 0.00 0.12 14 1 -0.13 0.25 0.04 -0.03 -0.01 0.01 0.28 0.01 0.28 15 1 -0.14 0.10 0.11 -0.03 0.01 0.00 0.30 -0.01 -0.02 16 6 0.08 0.14 -0.05 -0.04 0.00 0.00 0.21 0.00 0.12 17 1 0.13 0.25 -0.04 -0.03 0.01 0.01 0.28 -0.01 0.28 18 1 0.14 0.10 -0.11 -0.03 -0.01 0.00 0.30 0.01 -0.02 19 8 -0.06 -0.04 -0.30 -0.04 0.02 -0.10 -0.10 0.01 -0.16 20 8 0.06 -0.04 0.30 -0.04 -0.02 -0.10 -0.10 -0.01 -0.16 21 6 0.00 -0.16 0.00 0.20 0.00 0.19 -0.06 0.00 -0.10 22 1 0.00 -0.06 0.00 0.10 0.00 0.64 -0.07 0.00 -0.02 23 1 0.00 -0.42 0.00 0.66 0.00 0.13 0.03 0.00 -0.11 4 5 6 A A A Frequencies -- 249.9624 349.9229 366.9195 Red. masses -- 1.8127 2.4551 4.5024 Frc consts -- 0.0667 0.1771 0.3571 IR Inten -- 0.0733 1.3570 0.0495 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.03 0.09 0.00 0.13 -0.03 0.17 -0.01 2 6 0.00 -0.01 -0.01 -0.03 0.00 -0.07 -0.09 -0.03 -0.04 3 6 0.00 -0.01 0.01 -0.03 0.00 -0.07 0.09 -0.03 0.04 4 6 -0.01 -0.03 -0.03 0.09 0.00 0.13 0.03 0.17 0.01 5 1 0.03 -0.03 0.04 0.26 0.00 0.48 -0.08 0.24 -0.02 6 1 -0.03 -0.03 -0.04 0.26 0.00 0.48 0.08 0.24 0.02 7 6 0.01 -0.01 -0.01 -0.07 -0.01 -0.03 0.05 -0.18 -0.05 8 1 -0.02 -0.02 -0.02 -0.11 0.00 -0.03 0.03 -0.28 -0.09 9 6 -0.01 -0.01 0.01 -0.07 0.01 -0.03 -0.05 -0.18 0.05 10 1 0.02 -0.02 0.02 -0.11 0.00 -0.03 -0.03 -0.28 0.09 11 1 -0.01 -0.01 0.02 -0.04 0.00 -0.09 0.32 -0.03 0.02 12 1 0.01 -0.01 -0.02 -0.04 0.00 -0.09 -0.32 -0.03 -0.02 13 6 0.17 0.01 0.02 0.12 0.00 -0.06 -0.02 -0.05 0.02 14 1 0.36 -0.17 0.25 0.18 0.01 0.08 -0.10 -0.02 -0.09 15 1 0.39 0.21 -0.18 0.20 0.00 -0.19 -0.11 -0.07 0.15 16 6 -0.17 0.01 -0.02 0.12 0.00 -0.06 0.02 -0.05 -0.02 17 1 -0.36 -0.17 -0.25 0.18 -0.01 0.08 0.10 -0.02 0.09 18 1 -0.39 0.21 0.18 0.20 0.00 -0.19 0.11 -0.07 -0.15 19 8 -0.04 0.02 -0.05 -0.07 0.00 0.00 -0.21 0.03 -0.08 20 8 0.04 0.02 0.05 -0.07 0.00 0.00 0.21 0.03 0.08 21 6 0.00 0.02 0.00 -0.07 0.00 0.01 0.00 0.12 0.00 22 1 0.00 0.06 0.00 -0.07 0.00 0.02 0.00 0.31 0.00 23 1 0.00 -0.03 0.00 -0.06 0.00 0.01 0.00 0.04 0.00 7 8 9 A A A Frequencies -- 397.3169 489.1419 584.3992 Red. masses -- 4.5432 4.1541 4.1232 Frc consts -- 0.4226 0.5856 0.8297 IR Inten -- 0.4111 1.9302 0.3606 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.02 0.21 0.20 0.00 -0.08 0.09 0.13 -0.18 2 6 0.10 0.04 0.10 0.17 -0.02 0.00 0.19 0.09 -0.02 3 6 -0.10 0.04 -0.10 0.17 0.02 0.00 -0.19 0.09 0.02 4 6 -0.14 0.02 -0.21 0.20 0.00 -0.08 -0.09 0.13 0.18 5 1 0.26 -0.01 0.41 0.13 0.04 -0.16 0.13 -0.04 -0.35 6 1 -0.26 -0.01 -0.41 0.13 -0.04 -0.16 -0.13 -0.04 0.35 7 6 0.09 -0.09 0.04 -0.02 0.00 0.11 0.09 0.03 0.00 8 1 0.18 -0.07 0.06 -0.03 -0.03 0.10 0.10 0.04 0.00 9 6 -0.09 -0.09 -0.04 -0.02 0.00 0.11 -0.09 0.03 0.00 10 1 -0.18 -0.07 -0.06 -0.03 0.03 0.10 -0.10 0.04 0.00 11 1 -0.02 0.04 0.05 0.22 0.03 0.00 -0.09 0.10 -0.12 12 1 0.02 0.04 -0.05 0.22 -0.03 0.00 0.09 0.10 0.12 13 6 -0.03 0.16 -0.09 -0.04 0.00 -0.01 -0.03 -0.09 0.03 14 1 -0.01 0.17 -0.05 -0.19 0.02 -0.29 0.10 -0.10 0.28 15 1 -0.02 0.09 -0.15 -0.23 -0.03 0.24 0.14 -0.10 -0.23 16 6 0.03 0.16 0.09 -0.04 0.00 -0.01 0.03 -0.09 -0.03 17 1 0.01 0.17 0.05 -0.19 -0.02 -0.29 -0.10 -0.10 -0.28 18 1 0.02 0.09 0.15 -0.23 0.03 0.24 -0.14 -0.10 0.23 19 8 -0.08 -0.09 0.04 -0.17 0.01 -0.04 -0.06 -0.10 0.05 20 8 0.08 -0.09 -0.04 -0.17 -0.01 -0.04 0.06 -0.10 -0.05 21 6 0.00 -0.04 0.00 -0.13 0.00 0.06 0.00 -0.06 0.00 22 1 0.00 0.05 0.00 -0.15 0.00 0.16 0.00 0.04 0.00 23 1 0.00 -0.01 0.00 -0.02 0.00 0.05 0.00 -0.02 0.00 10 11 12 A A A Frequencies -- 621.0651 638.7808 717.0414 Red. masses -- 3.7225 5.9252 1.5323 Frc consts -- 0.8460 1.4245 0.4642 IR Inten -- 0.3794 4.0444 37.2606 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 0.06 0.14 -0.14 0.01 0.07 0.04 0.00 0.12 2 6 0.02 0.03 -0.13 0.03 0.30 -0.01 0.02 0.03 0.02 3 6 -0.02 0.03 0.13 0.03 -0.30 -0.01 0.02 -0.03 0.02 4 6 -0.16 0.06 -0.14 -0.14 -0.01 0.07 0.04 0.00 0.12 5 1 0.31 -0.02 0.33 0.03 -0.19 0.13 -0.30 -0.02 -0.59 6 1 -0.31 -0.02 -0.33 0.03 0.19 0.13 -0.30 0.02 -0.59 7 6 -0.05 0.05 -0.12 0.10 0.05 0.21 -0.02 0.01 -0.06 8 1 -0.20 -0.07 -0.17 0.10 -0.19 0.12 -0.05 0.06 -0.04 9 6 0.05 0.05 0.12 0.10 -0.05 0.21 -0.02 -0.01 -0.06 10 1 0.20 -0.07 0.17 0.10 0.19 0.12 -0.05 -0.06 -0.04 11 1 -0.02 0.03 -0.05 0.10 -0.29 -0.04 0.03 -0.03 0.03 12 1 0.02 0.03 0.05 0.10 0.29 -0.04 0.03 0.03 0.03 13 6 -0.01 -0.11 0.14 0.01 -0.05 -0.22 0.00 -0.01 -0.05 14 1 -0.07 -0.04 0.08 -0.04 0.09 -0.21 0.05 -0.01 0.04 15 1 -0.07 -0.09 0.25 -0.06 0.07 -0.04 0.06 0.05 -0.09 16 6 0.01 -0.11 -0.14 0.01 0.05 -0.22 0.00 0.01 -0.05 17 1 0.07 -0.04 -0.08 -0.04 -0.09 -0.21 0.05 0.01 0.04 18 1 0.07 -0.09 -0.25 -0.06 -0.07 -0.04 0.06 -0.05 -0.09 19 8 0.04 0.02 -0.02 -0.02 0.00 -0.03 -0.01 0.01 0.01 20 8 -0.04 0.02 0.02 -0.02 0.00 -0.03 -0.01 -0.01 0.01 21 6 0.00 -0.05 0.00 0.00 0.00 -0.01 -0.02 0.00 0.02 22 1 0.00 -0.11 0.00 0.00 0.00 0.01 -0.02 0.00 0.01 23 1 0.00 -0.04 0.00 0.03 0.00 -0.01 -0.04 0.00 0.02 13 14 15 A A A Frequencies -- 743.7189 793.4708 797.1713 Red. masses -- 9.8817 5.1409 3.9058 Frc consts -- 3.2203 1.9070 1.4624 IR Inten -- 0.2190 5.0852 0.0240 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.00 -0.11 -0.10 0.05 0.03 -0.01 0.03 2 6 -0.04 -0.04 -0.01 -0.08 0.11 -0.01 -0.08 -0.20 0.02 3 6 -0.04 0.04 -0.01 0.08 0.11 0.01 -0.08 0.20 0.02 4 6 -0.03 0.00 0.00 0.11 -0.10 -0.05 0.03 0.01 0.03 5 1 -0.02 0.01 0.04 -0.15 -0.03 0.06 -0.16 0.15 -0.10 6 1 -0.02 -0.01 0.04 0.15 -0.03 -0.06 -0.16 -0.15 -0.10 7 6 0.12 -0.17 0.00 0.02 0.20 -0.15 0.03 -0.11 0.18 8 1 0.03 -0.05 0.05 0.00 0.16 -0.18 0.17 -0.25 0.13 9 6 0.12 0.17 0.00 -0.02 0.20 0.14 0.03 0.11 0.18 10 1 0.03 0.05 0.05 0.00 0.16 0.18 0.17 0.25 0.13 11 1 -0.16 0.04 -0.07 -0.22 0.11 -0.06 -0.20 0.20 0.04 12 1 -0.16 -0.04 -0.07 0.22 0.11 0.06 -0.20 -0.20 0.04 13 6 0.00 0.01 -0.03 0.06 -0.02 -0.02 -0.03 0.08 -0.16 14 1 0.01 0.02 -0.01 -0.07 -0.07 -0.31 0.07 -0.02 -0.06 15 1 0.02 0.00 -0.06 -0.09 -0.05 0.19 0.08 0.14 -0.28 16 6 0.00 -0.01 -0.03 -0.06 -0.02 0.02 -0.03 -0.08 -0.16 17 1 0.01 -0.02 -0.01 0.07 -0.07 0.31 0.07 0.02 -0.05 18 1 0.02 0.00 -0.06 0.09 -0.05 -0.19 0.08 -0.14 -0.28 19 8 0.05 0.48 -0.04 -0.18 -0.15 0.05 0.02 -0.06 -0.03 20 8 0.05 -0.48 -0.04 0.18 -0.15 -0.05 0.02 0.06 -0.03 21 6 -0.18 0.00 0.16 0.00 -0.05 0.00 0.05 0.00 -0.04 22 1 -0.16 0.00 -0.02 0.00 0.27 0.00 0.04 0.00 0.00 23 1 -0.44 0.00 0.23 0.00 0.03 0.00 0.12 0.00 -0.05 16 17 18 A A A Frequencies -- 832.6351 835.1216 870.1910 Red. masses -- 1.5248 2.6294 2.1893 Frc consts -- 0.6229 1.0804 0.9768 IR Inten -- 7.4420 4.5523 7.1250 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.01 -0.04 -0.06 0.03 0.04 -0.03 0.00 -0.03 2 6 -0.02 0.05 -0.02 0.00 -0.11 0.03 0.04 -0.02 0.10 3 6 -0.02 -0.05 -0.02 0.00 -0.11 -0.03 0.04 0.03 0.10 4 6 0.06 -0.01 -0.04 0.06 0.03 -0.04 -0.03 0.00 -0.03 5 1 0.07 0.01 -0.02 -0.14 0.20 0.13 0.07 0.01 0.19 6 1 0.07 -0.01 -0.02 0.14 0.20 -0.13 0.07 -0.01 0.19 7 6 0.02 0.00 0.03 0.06 0.06 0.09 0.02 0.10 -0.06 8 1 -0.01 -0.08 0.00 0.15 0.24 0.17 0.01 0.28 0.02 9 6 0.02 0.00 0.03 -0.06 0.06 -0.09 0.02 -0.10 -0.06 10 1 -0.01 0.08 0.00 -0.15 0.24 -0.17 0.01 -0.28 0.02 11 1 0.00 -0.05 -0.07 -0.03 -0.11 -0.14 0.19 0.02 0.38 12 1 0.00 0.05 -0.07 0.03 -0.11 0.13 0.19 -0.02 0.38 13 6 -0.10 -0.05 0.04 -0.02 0.01 0.18 -0.03 0.13 -0.08 14 1 0.19 -0.34 0.34 -0.01 0.16 0.33 0.11 -0.03 0.04 15 1 0.23 0.28 -0.23 0.01 0.16 0.23 0.10 0.31 -0.15 16 6 -0.10 0.05 0.04 0.02 0.01 -0.18 -0.03 -0.13 -0.08 17 1 0.19 0.34 0.34 0.01 0.16 -0.32 0.11 0.03 0.04 18 1 0.23 -0.28 -0.22 -0.01 0.16 -0.23 0.10 -0.31 -0.15 19 8 -0.01 0.00 0.00 -0.03 -0.04 0.03 -0.02 0.02 0.01 20 8 -0.01 0.00 0.00 0.03 -0.04 -0.03 -0.02 -0.02 0.01 21 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.02 22 1 0.00 0.00 -0.01 0.00 0.10 0.00 -0.02 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.01 0.00 -0.07 0.00 0.03 19 20 21 A A A Frequencies -- 952.2480 962.6670 964.1098 Red. masses -- 2.2715 2.4477 1.3984 Frc consts -- 1.2136 1.3365 0.7658 IR Inten -- 15.3573 0.2348 0.0093 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.02 0.08 0.14 0.04 -0.07 -0.09 0.00 -0.07 2 6 0.08 -0.04 0.02 -0.13 0.11 0.05 0.03 0.01 -0.01 3 6 -0.08 -0.04 -0.02 -0.13 -0.11 0.05 -0.03 0.01 0.01 4 6 0.07 0.02 -0.08 0.14 -0.04 -0.07 0.09 0.00 0.07 5 1 -0.35 0.22 -0.19 0.14 0.05 -0.10 0.20 0.08 0.62 6 1 0.35 0.22 0.19 0.14 -0.05 -0.10 -0.20 0.08 -0.62 7 6 0.01 0.00 -0.12 -0.02 0.01 0.01 -0.02 -0.01 -0.01 8 1 0.07 -0.18 -0.19 -0.02 -0.02 -0.01 -0.04 -0.05 -0.03 9 6 -0.01 0.00 0.12 -0.02 -0.01 0.01 0.02 -0.01 0.01 10 1 -0.07 -0.18 0.19 -0.02 0.02 -0.01 0.04 -0.05 0.03 11 1 -0.25 -0.05 -0.02 -0.41 -0.12 0.24 -0.10 0.00 0.05 12 1 0.25 -0.05 0.02 -0.41 0.12 0.24 0.10 0.00 -0.05 13 6 -0.05 0.01 -0.02 0.01 0.08 -0.01 -0.04 -0.01 -0.02 14 1 0.03 0.06 0.18 -0.06 0.37 0.10 0.03 -0.01 0.12 15 1 0.04 0.00 -0.17 -0.08 -0.07 0.04 0.05 -0.02 -0.15 16 6 0.05 0.01 0.02 0.01 -0.08 -0.01 0.04 -0.01 0.02 17 1 -0.03 0.06 -0.18 -0.06 -0.37 0.10 -0.03 -0.01 -0.12 18 1 -0.04 0.00 0.17 -0.09 0.07 0.04 -0.05 -0.02 0.15 19 8 -0.01 0.07 0.00 0.01 0.02 0.01 -0.01 0.00 0.00 20 8 0.01 0.07 0.00 0.01 -0.02 0.01 0.01 0.00 0.00 21 6 0.00 -0.15 0.00 0.04 0.00 -0.03 0.00 0.00 0.00 22 1 0.00 -0.27 0.00 0.04 0.00 -0.03 0.00 0.00 0.00 23 1 0.00 -0.08 0.00 0.02 0.00 -0.02 0.00 0.02 0.00 22 23 24 A A A Frequencies -- 987.4168 999.5931 1025.1102 Red. masses -- 2.7207 4.8999 4.5515 Frc consts -- 1.5629 2.8846 2.8180 IR Inten -- 37.1349 16.4189 10.8089 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.02 -0.11 -0.02 0.01 -0.02 -0.09 -0.09 0.05 2 6 -0.05 -0.08 0.04 -0.03 0.01 0.02 -0.04 0.25 -0.01 3 6 0.05 -0.08 -0.04 -0.03 -0.01 0.01 0.04 0.25 0.01 4 6 -0.06 0.02 0.11 -0.02 -0.01 -0.02 0.09 -0.09 -0.05 5 1 0.29 -0.11 0.16 0.04 -0.04 0.02 -0.07 -0.13 0.05 6 1 -0.29 -0.11 -0.16 0.04 0.04 0.02 0.07 -0.13 -0.05 7 6 0.09 0.05 -0.05 0.25 -0.09 -0.12 0.14 -0.09 0.11 8 1 0.27 0.01 -0.06 0.33 -0.06 -0.10 0.30 -0.20 0.07 9 6 -0.09 0.05 0.05 0.25 0.09 -0.12 -0.14 -0.08 -0.11 10 1 -0.27 0.01 0.06 0.33 0.06 -0.10 -0.30 -0.20 -0.07 11 1 0.20 -0.08 -0.12 -0.29 -0.02 -0.03 0.11 0.25 0.13 12 1 -0.20 -0.08 0.12 -0.29 0.02 -0.03 -0.11 0.25 -0.13 13 6 0.07 0.04 -0.02 0.00 0.01 0.00 0.00 -0.07 0.12 14 1 -0.04 0.06 -0.21 -0.01 0.07 0.01 -0.02 -0.13 0.04 15 1 -0.08 0.07 0.23 0.00 -0.06 -0.03 0.01 -0.10 0.08 16 6 -0.07 0.04 0.02 0.00 -0.01 0.00 0.00 -0.07 -0.12 17 1 0.04 0.06 0.21 -0.01 -0.07 0.01 0.02 -0.13 -0.04 18 1 0.08 0.07 -0.23 0.00 0.06 -0.03 -0.01 -0.10 -0.08 19 8 -0.03 0.08 0.02 -0.05 -0.15 0.01 0.01 0.09 0.01 20 8 0.03 0.08 -0.02 -0.05 0.15 0.01 -0.01 0.09 -0.01 21 6 0.00 -0.21 0.00 -0.25 0.00 0.21 0.00 -0.14 0.00 22 1 0.00 -0.30 0.00 -0.26 0.00 0.25 0.00 -0.31 0.00 23 1 0.00 -0.13 0.00 -0.21 0.00 0.20 0.00 -0.13 0.00 25 26 27 A A A Frequencies -- 1029.6933 1052.1461 1066.5423 Red. masses -- 2.4724 2.1484 3.1793 Frc consts -- 1.5445 1.4012 2.1307 IR Inten -- 8.1382 1.1131 11.4868 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 0.03 0.00 0.04 0.03 -0.04 0.02 -0.02 2 6 0.08 0.05 -0.07 0.01 -0.05 -0.17 0.10 0.00 0.02 3 6 0.08 -0.05 -0.07 -0.01 -0.05 0.17 -0.10 0.00 -0.02 4 6 -0.04 0.01 0.03 0.00 0.04 -0.03 0.04 0.02 0.02 5 1 0.06 -0.20 -0.06 -0.10 0.18 0.05 -0.09 0.17 0.11 6 1 0.06 0.20 -0.06 0.10 0.18 -0.05 0.09 0.17 -0.11 7 6 -0.05 -0.10 -0.01 0.07 0.05 0.07 0.16 -0.04 -0.07 8 1 -0.12 -0.41 -0.13 0.09 0.17 0.12 -0.02 -0.05 -0.06 9 6 -0.05 0.10 -0.01 -0.07 0.05 -0.07 -0.16 -0.04 0.07 10 1 -0.12 0.41 -0.13 -0.09 0.17 -0.12 0.02 -0.05 0.06 11 1 0.05 -0.04 0.00 -0.02 -0.06 0.54 -0.35 -0.01 -0.01 12 1 0.05 0.04 0.00 0.02 -0.06 -0.54 0.35 -0.01 0.01 13 6 -0.01 0.18 0.06 0.02 -0.02 -0.07 0.12 0.00 0.01 14 1 0.03 0.15 0.10 0.02 -0.11 -0.14 -0.07 0.08 -0.30 15 1 0.01 0.36 0.14 -0.01 -0.12 -0.09 -0.12 -0.06 0.33 16 6 -0.01 -0.18 0.06 -0.02 -0.02 0.07 -0.12 0.00 -0.01 17 1 0.03 -0.15 0.10 -0.02 -0.11 0.14 0.07 0.08 0.30 18 1 0.01 -0.36 0.15 0.01 -0.12 0.09 0.12 -0.06 -0.33 19 8 0.02 -0.02 -0.01 0.00 0.01 0.02 0.11 -0.04 -0.07 20 8 0.02 0.02 -0.01 0.00 0.01 -0.02 -0.11 -0.04 0.07 21 6 -0.01 0.00 0.00 0.00 -0.05 0.00 0.00 0.16 0.00 22 1 -0.02 0.00 0.04 0.00 0.01 0.00 0.00 -0.06 0.00 23 1 0.04 0.00 -0.01 0.00 -0.07 0.00 0.00 -0.11 0.00 28 29 30 A A A Frequencies -- 1092.3972 1117.4464 1137.9029 Red. masses -- 2.8537 2.7916 2.1835 Frc consts -- 2.0064 2.0538 1.6657 IR Inten -- 24.0999 12.4517 130.7508 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.03 0.00 -0.03 0.01 -0.02 -0.01 0.01 2 6 0.06 0.03 0.16 -0.09 -0.01 -0.01 0.02 -0.01 -0.01 3 6 0.06 -0.03 0.16 0.09 -0.01 0.01 0.02 0.01 -0.01 4 6 -0.01 -0.01 -0.03 0.00 -0.03 -0.01 -0.02 0.01 0.01 5 1 0.18 -0.17 0.06 0.03 -0.08 -0.01 0.13 -0.27 -0.07 6 1 0.18 0.17 0.06 -0.03 -0.08 0.01 0.13 0.27 -0.07 7 6 -0.11 -0.13 -0.06 0.15 0.04 -0.12 0.08 -0.04 -0.02 8 1 0.00 -0.18 -0.08 0.13 0.22 -0.04 0.02 0.27 0.11 9 6 -0.11 0.13 -0.06 -0.15 0.04 0.12 0.08 0.04 -0.02 10 1 0.00 0.18 -0.08 -0.13 0.22 0.04 0.02 -0.27 0.11 11 1 -0.26 -0.04 0.24 0.40 0.00 0.04 -0.29 0.01 -0.15 12 1 -0.26 0.04 0.24 -0.40 0.00 -0.04 -0.29 -0.01 -0.15 13 6 0.02 -0.10 -0.07 -0.12 0.00 -0.02 0.00 0.02 0.01 14 1 0.04 -0.34 -0.21 0.07 -0.09 0.27 0.01 -0.06 -0.06 15 1 0.02 0.11 0.08 0.10 0.12 -0.27 0.02 0.14 0.07 16 6 0.02 0.10 -0.07 0.12 0.00 0.02 0.00 -0.02 0.01 17 1 0.04 0.34 -0.21 -0.07 -0.09 -0.27 0.01 0.06 -0.06 18 1 0.02 -0.11 0.08 -0.10 0.12 0.27 0.02 -0.14 0.07 19 8 0.04 -0.02 0.00 0.07 -0.04 -0.05 -0.09 0.03 0.09 20 8 0.04 0.02 0.00 -0.07 -0.04 0.05 -0.09 -0.03 0.09 21 6 -0.02 0.00 -0.01 0.00 0.10 0.00 0.07 0.00 -0.19 22 1 -0.03 0.00 0.07 0.00 -0.04 0.00 -0.04 0.00 0.24 23 1 0.10 0.00 -0.03 0.00 -0.11 0.00 0.40 0.00 -0.22 31 32 33 A A A Frequencies -- 1154.9562 1169.2729 1191.0361 Red. masses -- 1.2931 1.0810 2.0040 Frc consts -- 1.0163 0.8708 1.6749 IR Inten -- 26.0952 8.2572 111.1798 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.01 0.00 0.02 0.00 0.01 -0.01 0.00 2 6 0.01 0.02 0.03 0.01 0.02 0.02 -0.02 -0.01 -0.02 3 6 0.01 -0.02 0.03 0.01 -0.02 0.02 -0.02 0.01 -0.02 4 6 0.00 -0.02 -0.01 0.00 -0.02 0.00 0.01 0.01 0.00 5 1 -0.22 0.43 0.14 -0.16 0.30 0.08 0.05 -0.10 -0.04 6 1 -0.22 -0.43 0.14 -0.16 -0.30 0.08 0.05 0.10 -0.04 7 6 0.02 -0.04 -0.03 -0.02 -0.01 0.00 -0.05 0.05 0.03 8 1 -0.04 -0.23 -0.11 0.06 0.23 0.10 0.07 0.18 0.08 9 6 0.02 0.04 -0.03 -0.02 0.01 0.00 -0.05 -0.05 0.03 10 1 -0.04 0.23 -0.11 0.06 -0.23 0.10 0.07 -0.18 0.08 11 1 0.24 -0.02 0.02 -0.15 -0.02 -0.32 0.00 0.01 -0.09 12 1 0.24 0.02 0.02 -0.15 0.02 -0.32 0.00 -0.01 -0.09 13 6 0.00 -0.01 -0.01 0.02 0.01 -0.01 0.00 0.00 0.00 14 1 -0.01 0.11 0.08 0.01 0.01 -0.02 0.00 0.04 0.03 15 1 0.00 -0.06 -0.04 -0.01 0.34 0.25 -0.01 0.04 0.04 16 6 0.00 0.01 -0.01 0.02 -0.01 -0.01 0.00 0.00 0.00 17 1 -0.01 -0.11 0.08 0.01 -0.01 -0.02 0.00 -0.04 0.03 18 1 0.00 0.06 -0.04 -0.01 -0.34 0.25 -0.01 -0.04 0.04 19 8 -0.02 0.01 0.04 0.01 -0.01 -0.01 0.11 0.00 -0.02 20 8 -0.02 -0.01 0.04 0.01 0.01 -0.01 0.11 0.00 -0.02 21 6 -0.02 0.00 -0.09 0.01 0.00 0.03 -0.21 0.00 -0.04 22 1 -0.11 0.00 0.26 0.04 0.00 -0.09 -0.36 0.00 0.62 23 1 0.29 0.00 -0.12 -0.09 0.00 0.04 0.49 0.00 -0.13 34 35 36 A A A Frequencies -- 1208.2787 1219.1939 1268.5858 Red. masses -- 1.2847 1.0614 1.1826 Frc consts -- 1.1050 0.9296 1.1213 IR Inten -- 3.3008 0.0104 0.1985 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 -0.02 0.00 0.00 0.00 -0.02 -0.01 0.01 2 6 0.01 -0.02 0.07 0.00 0.00 0.00 0.04 0.01 0.01 3 6 0.01 0.02 0.07 0.00 0.00 0.00 -0.04 0.01 -0.01 4 6 0.00 0.04 -0.02 0.00 0.00 0.00 0.02 -0.01 -0.01 5 1 0.13 -0.21 -0.02 0.00 0.00 0.00 -0.02 -0.02 0.01 6 1 0.13 0.21 -0.02 0.00 0.00 0.00 0.02 -0.02 -0.01 7 6 -0.02 -0.03 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.03 8 1 0.06 0.05 0.02 -0.01 -0.07 -0.03 -0.05 0.15 0.03 9 6 -0.02 0.03 -0.01 0.00 0.00 0.00 0.01 0.00 0.03 10 1 0.06 -0.05 0.02 0.01 -0.07 0.03 0.05 0.15 -0.03 11 1 0.20 0.03 -0.31 0.00 0.00 -0.04 0.34 0.01 0.06 12 1 0.20 -0.03 -0.31 0.00 0.00 0.04 -0.34 0.01 -0.06 13 6 -0.03 -0.03 -0.04 0.00 0.00 0.00 0.07 0.00 0.01 14 1 -0.02 0.40 0.34 0.00 0.00 0.01 -0.04 0.40 0.13 15 1 -0.01 -0.02 -0.05 -0.01 0.01 0.01 -0.04 -0.39 -0.10 16 6 -0.03 0.03 -0.04 0.00 0.00 0.00 -0.07 0.00 -0.01 17 1 -0.02 -0.40 0.34 0.00 0.00 -0.01 0.04 0.40 -0.13 18 1 -0.01 0.02 -0.05 0.01 0.01 -0.01 0.04 -0.39 0.10 19 8 0.00 -0.01 0.00 0.02 0.02 0.02 0.00 0.00 0.00 20 8 0.00 0.01 0.00 -0.02 0.02 -0.02 0.00 0.00 0.00 21 6 0.02 0.00 0.01 0.00 -0.03 0.00 0.00 -0.01 0.00 22 1 0.03 0.00 -0.05 0.00 0.71 0.00 0.00 0.03 0.00 23 1 -0.06 0.00 0.02 0.00 -0.69 0.00 0.00 -0.01 0.00 37 38 39 A A A Frequencies -- 1289.0832 1303.3365 1326.0728 Red. masses -- 1.4871 1.6390 1.2622 Frc consts -- 1.4560 1.6403 1.3077 IR Inten -- 3.0274 0.5991 0.2729 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 0.00 -0.01 -0.02 0.01 0.02 0.03 0.00 2 6 0.11 0.02 -0.02 -0.02 0.00 -0.11 -0.08 -0.01 0.01 3 6 0.11 -0.02 -0.02 0.02 0.00 0.11 0.08 -0.01 -0.01 4 6 -0.03 -0.03 0.00 0.01 -0.02 -0.01 -0.02 0.03 0.00 5 1 -0.08 0.14 0.07 -0.04 0.04 0.02 0.11 -0.13 -0.05 6 1 -0.08 -0.14 0.07 0.04 0.04 -0.02 -0.11 -0.13 0.05 7 6 -0.02 -0.06 0.02 0.05 0.02 0.06 -0.01 0.03 0.02 8 1 -0.19 0.29 0.16 -0.11 -0.23 -0.04 0.33 -0.26 -0.09 9 6 -0.02 0.06 0.02 -0.05 0.02 -0.06 0.01 0.03 -0.02 10 1 -0.19 -0.29 0.16 0.11 -0.23 0.04 -0.33 -0.26 0.09 11 1 -0.27 -0.03 0.08 0.04 0.02 -0.53 -0.33 -0.02 0.14 12 1 -0.27 0.03 0.08 -0.04 0.02 0.53 0.33 -0.02 -0.14 13 6 -0.04 0.02 0.01 0.01 -0.02 -0.09 0.01 -0.01 0.01 14 1 0.00 0.10 0.15 0.02 0.27 0.17 -0.01 0.22 0.15 15 1 0.03 -0.30 -0.31 -0.03 0.10 0.05 0.00 -0.21 -0.11 16 6 -0.04 -0.02 0.01 -0.01 -0.02 0.09 -0.01 -0.01 -0.01 17 1 0.00 -0.10 0.15 -0.02 0.27 -0.17 0.01 0.22 -0.15 18 1 0.03 0.30 -0.31 0.03 0.09 -0.05 0.00 -0.21 0.11 19 8 0.01 -0.02 -0.02 0.00 0.00 0.00 0.02 -0.02 -0.02 20 8 0.01 0.02 -0.02 0.00 0.00 0.00 -0.02 -0.02 0.02 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 22 1 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 0.11 0.00 23 1 0.00 0.00 0.00 0.00 0.06 0.00 0.00 0.10 0.00 40 41 42 A A A Frequencies -- 1338.0882 1348.1396 1372.6995 Red. masses -- 1.3027 1.3190 1.6612 Frc consts -- 1.3743 1.4124 1.8443 IR Inten -- 0.7118 0.0026 0.3706 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.04 0.01 -0.03 0.02 0.01 -0.02 0.01 0.01 2 6 -0.05 0.01 -0.01 0.04 0.01 0.05 0.09 -0.05 -0.01 3 6 0.05 0.01 0.01 -0.04 0.01 -0.05 0.09 0.05 -0.01 4 6 0.02 0.04 -0.01 0.03 0.02 -0.01 -0.02 -0.01 0.01 5 1 0.13 -0.22 -0.07 0.07 -0.15 -0.04 -0.03 0.03 0.03 6 1 -0.13 -0.22 0.07 -0.07 -0.15 0.04 -0.03 -0.03 0.03 7 6 0.01 -0.07 -0.03 -0.01 0.03 0.01 0.00 0.12 0.00 8 1 -0.13 0.43 0.17 -0.07 -0.14 -0.06 0.06 -0.34 -0.20 9 6 -0.01 -0.07 0.03 0.01 0.03 -0.01 0.00 -0.12 0.00 10 1 0.13 0.43 -0.17 0.07 -0.14 0.06 0.06 0.34 -0.20 11 1 -0.34 0.00 -0.04 0.13 0.00 0.35 -0.47 0.04 0.00 12 1 0.34 0.00 0.04 -0.13 0.00 -0.35 -0.47 -0.04 0.00 13 6 0.00 -0.02 -0.03 0.00 -0.07 -0.06 -0.01 -0.05 -0.02 14 1 0.01 0.15 0.12 0.00 0.18 0.17 -0.01 0.19 0.19 15 1 -0.02 0.05 0.05 -0.03 0.37 0.29 0.00 0.08 0.06 16 6 0.00 -0.02 0.03 0.00 -0.07 0.06 -0.01 0.05 -0.02 17 1 -0.01 0.15 -0.12 0.00 0.18 -0.17 -0.01 -0.19 0.19 18 1 0.02 0.05 -0.05 0.03 0.37 -0.29 0.00 -0.08 0.06 19 8 -0.02 0.02 0.02 0.00 -0.01 0.00 -0.01 0.02 0.01 20 8 0.02 0.02 -0.02 0.00 -0.01 0.00 -0.01 -0.02 0.01 21 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 22 1 0.00 -0.13 0.00 0.00 0.05 0.00 -0.02 0.00 0.04 23 1 0.00 -0.18 0.00 0.00 0.07 0.00 -0.01 0.00 0.00 43 44 45 A A A Frequencies -- 1379.6765 1394.4880 1397.2772 Red. masses -- 1.2494 1.4846 1.3173 Frc consts -- 1.4012 1.7010 1.5153 IR Inten -- 8.2715 0.2841 1.4029 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.07 -0.03 -0.04 -0.01 0.01 0.01 2 6 0.02 0.03 0.02 -0.07 0.01 0.06 0.01 0.00 -0.08 3 6 0.02 -0.03 0.02 0.07 0.01 -0.06 0.01 0.00 -0.08 4 6 0.00 -0.01 0.00 -0.07 -0.03 0.04 -0.01 -0.01 0.01 5 1 0.00 0.02 0.00 -0.10 0.25 0.05 -0.02 0.02 0.00 6 1 0.00 -0.02 0.00 0.10 0.25 -0.05 -0.02 -0.02 0.00 7 6 -0.06 0.02 -0.01 0.06 0.02 0.02 -0.03 -0.05 0.00 8 1 0.57 -0.06 -0.04 -0.51 -0.13 -0.05 0.42 0.14 0.08 9 6 -0.06 -0.02 -0.01 -0.06 0.02 -0.02 -0.03 0.05 0.00 10 1 0.57 0.06 -0.04 0.52 -0.13 0.05 0.42 -0.14 0.08 11 1 -0.03 -0.03 -0.22 -0.12 0.00 0.19 0.08 -0.01 0.43 12 1 -0.03 0.03 -0.22 0.12 0.00 -0.19 0.08 0.01 0.43 13 6 -0.01 0.06 0.02 -0.01 -0.01 0.01 0.00 -0.06 -0.01 14 1 0.01 -0.13 -0.10 -0.01 0.10 0.10 0.01 0.14 0.19 15 1 0.02 -0.20 -0.21 0.02 -0.08 -0.07 -0.03 0.11 0.15 16 6 -0.01 -0.06 0.02 0.01 -0.01 -0.01 0.00 0.06 -0.01 17 1 0.01 0.13 -0.10 0.01 0.10 -0.10 0.01 -0.14 0.19 18 1 0.02 0.20 -0.21 -0.02 -0.08 0.07 -0.03 -0.11 0.15 19 8 -0.01 0.02 0.02 -0.02 0.01 0.03 -0.01 0.00 0.01 20 8 -0.01 -0.02 0.02 0.02 0.01 -0.03 -0.01 0.00 0.01 21 6 0.01 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 22 1 0.02 0.00 -0.03 0.00 -0.20 0.00 0.02 0.00 -0.03 23 1 0.00 0.00 0.00 0.00 -0.18 0.00 0.01 0.00 0.00 46 47 48 A A A Frequencies -- 1410.5648 1457.6368 1523.1360 Red. masses -- 1.4986 1.2768 1.0745 Frc consts -- 1.7568 1.5983 1.4687 IR Inten -- 0.5751 9.2146 1.1284 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.06 -0.04 0.01 0.00 -0.01 0.00 0.00 0.00 2 6 -0.02 0.05 0.00 -0.02 0.00 0.01 0.00 0.00 -0.01 3 6 0.02 0.05 0.00 0.02 0.00 -0.01 0.00 0.00 0.01 4 6 -0.08 -0.06 0.04 -0.01 0.00 0.01 0.00 0.00 0.00 5 1 -0.20 0.42 0.11 -0.01 0.02 0.00 0.01 -0.01 0.00 6 1 0.20 0.42 -0.11 0.01 0.02 0.00 -0.01 -0.01 0.00 7 6 -0.05 -0.04 -0.03 0.05 -0.02 -0.01 0.00 0.00 0.00 8 1 0.35 0.20 0.07 -0.18 0.08 0.03 -0.01 0.00 0.00 9 6 0.05 -0.04 0.03 -0.05 -0.02 0.01 0.00 0.00 0.00 10 1 -0.35 0.20 -0.07 0.18 0.08 -0.03 0.01 0.00 0.00 11 1 -0.05 0.05 0.01 -0.05 0.00 0.00 0.00 -0.01 -0.01 12 1 0.05 0.05 -0.01 0.05 0.00 0.00 0.00 -0.01 0.01 13 6 0.00 -0.04 -0.03 0.00 0.00 0.00 0.00 -0.04 0.04 14 1 -0.01 0.16 0.11 0.00 -0.01 0.00 -0.29 0.27 -0.32 15 1 -0.01 0.16 0.11 0.00 -0.01 -0.01 0.32 0.24 -0.28 16 6 0.00 -0.04 0.03 0.00 0.00 0.00 0.00 -0.04 -0.04 17 1 0.01 0.16 -0.11 0.00 -0.01 0.00 0.29 0.27 0.32 18 1 0.01 0.16 -0.11 0.00 -0.01 0.01 -0.32 0.24 0.28 19 8 0.00 0.00 -0.01 0.03 0.01 -0.02 0.00 0.00 0.00 20 8 0.00 0.00 0.01 -0.03 0.01 0.02 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 -0.12 0.00 0.00 0.00 0.00 22 1 0.00 0.08 0.00 0.00 0.62 0.00 0.00 0.00 0.00 23 1 0.00 0.01 0.00 0.00 0.71 0.00 0.00 -0.01 0.00 49 50 51 A A A Frequencies -- 1540.8919 1590.0837 1688.4581 Red. masses -- 1.0979 1.0941 5.7189 Frc consts -- 1.5359 1.6299 9.6061 IR Inten -- 6.4671 4.8760 1.0649 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.05 0.46 0.02 2 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.06 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.06 0.00 4 6 0.00 0.01 0.00 0.00 0.00 0.00 -0.05 -0.46 0.02 5 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.37 -0.12 -0.19 6 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.37 0.12 -0.19 7 6 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.01 0.00 8 1 -0.03 0.00 0.00 0.01 0.00 0.01 -0.04 -0.03 0.00 9 6 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 -0.01 0.00 10 1 -0.03 0.00 0.00 0.01 0.00 0.01 -0.04 0.03 0.00 11 1 -0.01 0.00 -0.03 0.00 0.00 0.00 0.25 0.07 -0.13 12 1 -0.01 0.00 -0.03 0.00 0.00 0.00 0.25 -0.07 -0.13 13 6 0.00 0.04 -0.05 0.00 0.01 -0.01 0.00 -0.01 -0.01 14 1 0.29 -0.26 0.31 0.05 -0.05 0.04 0.04 -0.01 0.06 15 1 -0.32 -0.24 0.27 -0.05 -0.04 0.05 -0.04 0.00 0.05 16 6 0.00 -0.04 -0.05 0.00 -0.01 -0.01 0.00 0.01 -0.01 17 1 0.29 0.26 0.31 0.05 0.05 0.04 0.04 0.01 0.06 18 1 -0.32 0.24 0.27 -0.05 0.04 0.05 -0.04 0.00 0.05 19 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 21 6 -0.01 0.00 0.01 0.07 0.00 -0.05 0.00 0.00 0.00 22 1 0.02 0.00 -0.11 -0.13 0.00 0.67 0.00 0.00 0.00 23 1 0.11 0.00 -0.02 -0.70 0.00 0.07 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2984.8700 3066.6051 3070.2471 Red. masses -- 1.0697 1.0607 1.0961 Frc consts -- 5.6153 5.8771 6.0875 IR Inten -- 101.6036 16.4632 88.9647 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 0.01 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 4 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 0.00 0.00 0.01 0.00 0.00 -0.01 8 1 0.00 0.01 -0.01 0.00 0.03 -0.07 0.00 -0.05 0.11 9 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 10 1 0.00 -0.01 -0.01 0.00 0.03 0.07 0.00 0.05 0.11 11 1 0.00 0.00 0.00 0.00 -0.12 0.00 0.00 -0.02 0.00 12 1 0.00 0.00 0.00 0.00 -0.12 0.00 0.00 0.02 0.00 13 6 0.00 0.00 0.00 0.00 -0.03 0.04 0.00 0.00 0.00 14 1 -0.01 0.00 0.01 0.40 0.16 -0.19 0.01 0.00 0.00 15 1 0.00 0.00 0.00 -0.40 0.17 -0.26 -0.02 0.01 -0.02 16 6 0.00 0.00 0.00 0.00 -0.03 -0.04 0.00 0.00 0.00 17 1 -0.01 0.00 0.01 -0.40 0.16 0.19 0.01 0.00 0.00 18 1 0.00 0.00 0.00 0.40 0.17 0.26 -0.02 -0.01 -0.02 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 0.07 0.00 0.00 0.00 0.08 0.00 0.04 22 1 0.19 0.00 0.07 0.00 0.00 0.00 -0.94 0.00 -0.24 23 1 -0.14 0.00 -0.97 0.00 0.00 0.00 -0.01 0.00 -0.17 55 56 57 A A A Frequencies -- 3073.9206 3076.2916 3087.4997 Red. masses -- 1.0873 1.0625 1.0869 Frc consts -- 6.0530 5.9243 6.1047 IR Inten -- 1.7281 33.9215 75.0283 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 -0.01 0.00 0.00 0.02 0.00 0.00 -0.02 0.00 3 6 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 0.02 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 -0.01 -0.01 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 7 6 0.00 0.02 -0.05 0.00 0.00 0.00 0.00 0.02 -0.05 8 1 -0.01 -0.26 0.64 0.00 0.02 -0.04 -0.01 -0.23 0.57 9 6 0.00 0.02 0.05 0.00 0.00 0.00 0.00 -0.02 -0.05 10 1 0.01 -0.26 -0.64 0.00 -0.02 -0.04 -0.01 0.23 0.57 11 1 0.00 0.13 0.00 0.00 0.21 0.00 0.00 -0.29 -0.01 12 1 0.00 0.13 0.00 0.00 -0.21 0.00 0.00 0.29 -0.01 13 6 0.00 0.00 0.01 0.00 0.03 -0.04 0.00 0.01 -0.01 14 1 0.06 0.02 -0.03 -0.40 -0.16 0.19 -0.07 -0.03 0.04 15 1 -0.06 0.02 -0.04 0.38 -0.16 0.24 0.09 -0.04 0.06 16 6 0.00 0.00 -0.01 0.00 -0.03 -0.04 0.00 -0.01 -0.01 17 1 -0.06 0.02 0.03 -0.40 0.16 0.19 -0.07 0.03 0.04 18 1 0.06 0.02 0.04 0.38 0.16 0.24 0.09 0.04 0.06 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 0.01 0.00 0.00 -0.01 0.00 0.00 22 1 0.00 0.00 0.00 -0.06 0.00 -0.01 0.15 0.00 0.04 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 58 59 60 A A A Frequencies -- 3096.0672 3099.7846 3100.6220 Red. masses -- 1.0860 1.1066 1.0877 Frc consts -- 6.1332 6.2650 6.1611 IR Inten -- 81.3565 0.1359 5.7743 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 -0.06 0.00 0.00 0.00 0.00 0.00 0.05 0.00 3 6 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.04 -0.03 0.02 0.00 0.00 0.00 0.03 0.03 -0.02 6 1 0.04 -0.03 -0.02 0.00 0.00 0.00 0.03 -0.03 -0.02 7 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.01 -0.02 8 1 0.00 0.05 -0.13 0.00 0.00 0.00 0.00 -0.12 0.29 9 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.02 10 1 0.00 0.05 0.13 0.00 0.00 0.00 0.00 0.12 0.29 11 1 -0.02 0.68 0.01 0.00 0.02 0.00 -0.02 0.60 0.01 12 1 0.02 0.68 -0.01 0.00 0.02 0.00 -0.02 -0.60 0.01 13 6 0.00 0.00 0.01 0.07 0.00 0.00 0.00 -0.01 0.01 14 1 0.07 0.03 -0.04 -0.43 -0.18 0.22 0.11 0.04 -0.05 15 1 -0.05 0.02 -0.03 -0.37 0.17 -0.25 -0.09 0.04 -0.06 16 6 0.00 0.00 -0.01 -0.07 0.00 0.00 0.00 0.01 0.01 17 1 -0.07 0.03 0.04 0.43 -0.18 -0.22 0.11 -0.04 -0.05 18 1 0.05 0.02 0.03 0.37 0.17 0.25 -0.09 -0.04 -0.06 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 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 0.01 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 -- 3119.1934 3183.0902 3205.3747 Red. masses -- 1.1058 1.0857 1.1017 Frc consts -- 6.3388 6.4809 6.6689 IR Inten -- 41.3883 8.3899 31.6071 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.04 -0.03 0.02 -0.05 -0.04 0.02 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 0.04 -0.03 -0.02 -0.05 0.04 0.02 5 1 0.00 0.00 0.00 0.52 0.39 -0.26 0.52 0.40 -0.26 6 1 0.00 0.00 0.00 -0.52 0.39 0.26 0.52 -0.40 -0.26 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 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 -0.01 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 11 1 0.00 0.00 0.00 0.00 0.05 0.00 0.00 -0.04 0.00 12 1 0.00 0.00 0.00 0.00 0.05 0.00 0.00 0.04 0.00 13 6 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.42 0.18 -0.22 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.38 -0.17 0.26 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.42 -0.18 -0.22 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.38 0.17 0.26 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 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 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 -- 897.413111528.288681667.68369 X 0.99994 0.00000 -0.01115 Y 0.00000 1.00000 -0.00001 Z 0.01115 0.00001 0.99994 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09651 0.05667 0.05194 Rotational constants (GHZ): 2.01105 1.18089 1.08218 Zero-point vibrational energy 525845.4 (Joules/Mol) 125.68007 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 157.39 230.32 340.06 359.64 503.46 (Kelvin) 527.91 571.65 703.77 840.82 893.57 919.06 1031.66 1070.04 1141.63 1146.95 1197.97 1201.55 1252.01 1370.07 1385.06 1387.14 1420.67 1438.19 1474.90 1481.50 1513.80 1534.51 1571.71 1607.75 1637.19 1661.72 1682.32 1713.63 1738.44 1754.15 1825.21 1854.70 1875.21 1907.92 1925.21 1939.67 1975.01 1985.04 2006.35 2010.37 2029.49 2097.21 2191.45 2217.00 2287.77 2429.31 4294.56 4412.16 4417.40 4422.68 4426.09 4442.22 4454.54 4459.89 4461.10 4487.82 4579.75 4611.81 Zero-point correction= 0.200284 (Hartree/Particle) Thermal correction to Energy= 0.208329 Thermal correction to Enthalpy= 0.209273 Thermal correction to Gibbs Free Energy= 0.167563 Sum of electronic and zero-point Energies= -500.384596 Sum of electronic and thermal Energies= -500.376551 Sum of electronic and thermal Enthalpies= -500.375607 Sum of electronic and thermal Free Energies= -500.417317 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 130.729 33.761 87.786 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.216 Vibrational 128.951 27.800 17.603 Vibration 1 0.606 1.942 3.280 Vibration 2 0.622 1.891 2.549 Vibration 3 0.655 1.785 1.830 Vibration 4 0.663 1.763 1.731 Vibration 5 0.727 1.575 1.167 Vibration 6 0.740 1.540 1.093 Vibration 7 0.764 1.476 0.973 Vibration 8 0.845 1.274 0.686 Vibration 9 0.941 1.065 0.477 Q Log10(Q) Ln(Q) Total Bot 0.843987D-77 -77.073664 -177.468671 Total V=0 0.112293D+16 15.050354 34.654720 Vib (Bot) 0.211473D-90 -90.674746 -208.786318 Vib (Bot) 1 0.187249D+01 0.272419 0.627267 Vib (Bot) 2 0.126286D+01 0.101356 0.233381 Vib (Bot) 3 0.830967D+00 -0.080416 -0.185165 Vib (Bot) 4 0.780818D+00 -0.107450 -0.247413 Vib (Bot) 5 0.527284D+00 -0.277955 -0.640016 Vib (Bot) 6 0.497223D+00 -0.303449 -0.698717 Vib (Bot) 7 0.449479D+00 -0.347290 -0.799665 Vib (Bot) 8 0.339227D+00 -0.469510 -1.081086 Vib (Bot) 9 0.259600D+00 -0.585695 -1.348612 Vib (V=0) 0.281366D+02 1.449272 3.337073 Vib (V=0) 1 0.243809D+01 0.387050 0.891216 Vib (V=0) 2 0.185824D+01 0.269102 0.619631 Vib (V=0) 3 0.146980D+01 0.167257 0.385124 Vib (V=0) 4 0.142719D+01 0.154481 0.355706 Vib (V=0) 5 0.122666D+01 0.088723 0.204292 Vib (V=0) 6 0.120515D+01 0.081040 0.186601 Vib (V=0) 7 0.117233D+01 0.069051 0.158996 Vib (V=0) 8 0.110421D+01 0.043053 0.099134 Vib (V=0) 9 0.106338D+01 0.026687 0.061449 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.541380D+06 5.733502 13.201877 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000026083 -0.000010993 -0.000011458 2 6 0.000033737 -0.000028752 0.000022875 3 6 0.000016951 0.000037541 0.000010234 4 6 -0.000030023 0.000011610 -0.000011902 5 1 0.000006228 -0.000001907 0.000015799 6 1 0.000006462 0.000002264 0.000016096 7 6 0.000001934 0.000000226 -0.000015281 8 1 -0.000006661 -0.000006848 0.000002153 9 6 0.000016001 -0.000010198 -0.000002643 10 1 -0.000004272 0.000005324 0.000004348 11 1 -0.000008646 -0.000000605 -0.000006827 12 1 -0.000006244 0.000001798 -0.000005196 13 6 -0.000009676 0.000041814 -0.000023761 14 1 0.000002444 -0.000027079 -0.000011714 15 1 0.000006344 0.000004606 0.000010884 16 6 -0.000006172 -0.000041273 -0.000021394 17 1 0.000002171 0.000026490 -0.000012259 18 1 0.000006466 -0.000004385 0.000010883 19 8 0.000008884 -0.000016022 -0.000020647 20 8 0.000006137 0.000016185 -0.000020092 21 6 -0.000013848 0.000000696 0.000039123 22 1 0.000009039 -0.000000175 -0.000003967 23 1 -0.000011172 -0.000000316 0.000034749 ------------------------------------------------------------------- Cartesian Forces: Max 0.000041814 RMS 0.000016712 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000029601 RMS 0.000006996 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00135 0.00152 0.00284 0.00867 0.01034 Eigenvalues --- 0.01344 0.01692 0.01751 0.02314 0.02387 Eigenvalues --- 0.02513 0.03083 0.03364 0.03536 0.03808 Eigenvalues --- 0.03862 0.04192 0.04298 0.04560 0.04784 Eigenvalues --- 0.05098 0.05140 0.05674 0.05698 0.06179 Eigenvalues --- 0.06250 0.06349 0.07307 0.08220 0.08230 Eigenvalues --- 0.09070 0.09552 0.10301 0.10809 0.11605 Eigenvalues --- 0.13355 0.14098 0.17291 0.18269 0.18676 Eigenvalues --- 0.19515 0.20124 0.21229 0.21755 0.23701 Eigenvalues --- 0.23763 0.27497 0.28297 0.28941 0.29504 Eigenvalues --- 0.29851 0.31320 0.33247 0.33665 0.33724 Eigenvalues --- 0.33884 0.33961 0.34010 0.34356 0.35281 Eigenvalues --- 0.35943 0.36037 0.52657 Angle between quadratic step and forces= 61.27 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00024266 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86212 -0.00003 0.00000 -0.00012 -0.00012 2.86200 R2 2.53142 -0.00003 0.00000 -0.00004 -0.00004 2.53139 R3 2.05393 0.00000 0.00000 -0.00001 -0.00001 2.05393 R4 2.93141 0.00001 0.00000 0.00005 0.00005 2.93146 R5 2.06746 0.00000 0.00000 0.00001 0.00001 2.06746 R6 2.93691 -0.00001 0.00000 -0.00004 -0.00004 2.93687 R7 2.86211 -0.00003 0.00000 -0.00012 -0.00012 2.86200 R8 2.93153 -0.00001 0.00000 -0.00007 -0.00007 2.93146 R9 2.06746 0.00000 0.00000 0.00001 0.00001 2.06746 R10 2.93691 -0.00001 0.00000 -0.00004 -0.00004 2.93687 R11 2.05393 0.00000 0.00000 -0.00001 -0.00001 2.05393 R12 2.06797 0.00000 0.00000 -0.00002 -0.00002 2.06795 R13 2.93827 -0.00001 0.00000 -0.00005 -0.00005 2.93822 R14 2.69851 0.00000 0.00000 0.00003 0.00003 2.69854 R15 2.06797 -0.00001 0.00000 -0.00002 -0.00002 2.06795 R16 2.69851 0.00000 0.00000 0.00003 0.00003 2.69854 R17 2.06892 0.00001 0.00000 0.00001 0.00001 2.06892 R18 2.06835 0.00001 0.00000 0.00003 0.00003 2.06838 R19 2.93765 -0.00003 0.00000 -0.00013 -0.00013 2.93752 R20 4.41919 0.00000 0.00000 -0.00078 -0.00078 4.41841 R21 2.06892 0.00001 0.00000 0.00001 0.00001 2.06892 R22 2.06835 0.00001 0.00000 0.00003 0.00003 2.06838 R23 4.41916 0.00000 0.00000 -0.00074 -0.00074 4.41841 R24 2.66928 0.00002 0.00000 0.00008 0.00008 2.66936 R25 2.66928 0.00002 0.00000 0.00008 0.00008 2.66936 R26 2.07265 -0.00001 0.00000 -0.00003 -0.00003 2.07262 R27 2.08337 0.00001 0.00000 0.00008 0.00008 2.08345 A1 1.99685 0.00000 0.00000 -0.00002 -0.00002 1.99683 A2 2.12400 0.00000 0.00000 0.00001 0.00001 2.12401 A3 2.16224 0.00000 0.00000 0.00000 0.00000 2.16225 A4 1.85596 0.00000 0.00000 0.00015 0.00015 1.85611 A5 1.96767 0.00000 0.00000 0.00004 0.00004 1.96770 A6 1.88603 0.00000 0.00000 0.00003 0.00003 1.88607 A7 1.91872 0.00000 0.00000 -0.00010 -0.00010 1.91862 A8 1.90009 0.00000 0.00000 -0.00015 -0.00015 1.89995 A9 1.93270 0.00000 0.00000 0.00003 0.00003 1.93273 A10 1.85594 0.00000 0.00000 0.00017 0.00017 1.85611 A11 1.96767 0.00000 0.00000 0.00003 0.00003 1.96770 A12 1.88603 0.00000 0.00000 0.00003 0.00003 1.88607 A13 1.91874 -0.00001 0.00000 -0.00012 -0.00012 1.91862 A14 1.90008 0.00000 0.00000 -0.00013 -0.00013 1.89995 A15 1.93271 0.00000 0.00000 0.00002 0.00002 1.93273 A16 1.99684 0.00000 0.00000 -0.00001 -0.00001 1.99683 A17 2.16225 0.00000 0.00000 0.00000 0.00000 2.16225 A18 2.12401 0.00000 0.00000 0.00000 0.00000 2.12401 A19 1.91018 0.00001 0.00000 0.00012 0.00012 1.91030 A20 1.91146 -0.00001 0.00000 -0.00004 -0.00004 1.91142 A21 1.98833 0.00000 0.00000 -0.00008 -0.00008 1.98825 A22 1.95303 0.00000 0.00000 0.00000 0.00000 1.95303 A23 1.86933 0.00000 0.00000 -0.00001 -0.00001 1.86932 A24 1.83112 0.00001 0.00000 0.00001 0.00001 1.83113 A25 1.91144 0.00000 0.00000 -0.00002 -0.00002 1.91142 A26 1.91020 0.00001 0.00000 0.00010 0.00010 1.91030 A27 1.98833 0.00000 0.00000 -0.00008 -0.00008 1.98825 A28 1.95302 0.00000 0.00000 0.00000 0.00000 1.95303 A29 1.83112 0.00000 0.00000 0.00001 0.00001 1.83113 A30 1.86933 0.00000 0.00000 -0.00001 -0.00001 1.86932 A31 1.90271 0.00000 0.00000 -0.00021 -0.00021 1.90250 A32 1.90200 0.00000 0.00000 0.00008 0.00007 1.90208 A33 1.91090 0.00000 0.00000 -0.00001 -0.00001 1.91089 A34 1.86653 0.00000 0.00000 -0.00006 -0.00006 1.86646 A35 1.94425 0.00001 0.00000 0.00031 0.00031 1.94456 A36 1.93640 0.00000 0.00000 -0.00011 -0.00011 1.93630 A37 2.00817 0.00000 0.00000 -0.00009 -0.00009 2.00808 A38 1.91091 0.00000 0.00000 -0.00001 -0.00001 1.91089 A39 1.90272 0.00000 0.00000 -0.00021 -0.00021 1.90250 A40 1.90200 0.00000 0.00000 0.00008 0.00008 1.90208 A41 1.94426 0.00001 0.00000 0.00030 0.00030 1.94456 A42 1.93640 0.00000 0.00000 -0.00010 -0.00010 1.93630 A43 1.86652 0.00000 0.00000 -0.00006 -0.00006 1.86646 A44 2.00817 0.00000 0.00000 -0.00009 -0.00009 2.00808 A45 1.90400 0.00000 0.00000 0.00001 0.00001 1.90401 A46 1.90400 0.00000 0.00000 0.00001 0.00001 1.90401 A47 1.89036 -0.00001 0.00000 -0.00009 -0.00009 1.89027 A48 1.90349 0.00000 0.00000 -0.00007 -0.00007 1.90341 A49 1.92826 0.00001 0.00000 0.00012 0.00012 1.92838 A50 1.90349 0.00000 0.00000 -0.00007 -0.00007 1.90341 A51 1.92826 0.00001 0.00000 0.00012 0.00012 1.92838 A52 1.90959 0.00000 0.00000 -0.00001 -0.00001 1.90958 A53 1.05455 0.00000 0.00000 0.00047 0.00047 1.05503 A54 1.87813 -0.00001 0.00000 -0.00025 -0.00025 1.87788 A55 1.87812 -0.00001 0.00000 -0.00024 -0.00024 1.87788 D1 -1.02936 0.00000 0.00000 0.00008 0.00008 -1.02928 D2 -3.13313 0.00000 0.00000 0.00009 0.00009 -3.13305 D3 1.00826 0.00000 0.00000 0.00001 0.00001 1.00827 D4 2.12646 0.00001 0.00000 0.00078 0.00078 2.12724 D5 0.02269 0.00001 0.00000 0.00078 0.00078 0.02348 D6 -2.11910 0.00001 0.00000 0.00070 0.00070 -2.11840 D7 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D8 -3.12702 0.00001 0.00000 0.00073 0.00073 -3.12629 D9 3.12701 -0.00001 0.00000 -0.00072 -0.00072 3.12629 D10 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D11 -1.17156 0.00000 0.00000 -0.00011 -0.00011 -1.17167 D12 0.97540 0.00000 0.00000 -0.00006 -0.00006 0.97534 D13 3.01971 0.00000 0.00000 -0.00012 -0.00012 3.01958 D14 0.96349 0.00000 0.00000 -0.00003 -0.00003 0.96346 D15 3.11046 0.00000 0.00000 0.00002 0.00002 3.11048 D16 -1.12842 0.00000 0.00000 -0.00005 -0.00005 -1.12847 D17 3.08343 0.00000 0.00000 -0.00016 -0.00016 3.08327 D18 -1.05279 0.00000 0.00000 -0.00011 -0.00011 -1.05290 D19 0.99151 0.00000 0.00000 -0.00017 -0.00017 0.99134 D20 -0.95635 0.00000 0.00000 -0.00001 -0.00001 -0.95636 D21 -3.08731 -0.00001 0.00000 -0.00023 -0.00023 -3.08754 D22 1.16447 0.00000 0.00000 -0.00009 -0.00009 1.16438 D23 1.05246 0.00000 0.00000 0.00011 0.00011 1.05257 D24 -1.07850 0.00000 0.00000 -0.00012 -0.00012 -1.07861 D25 -3.10990 0.00000 0.00000 0.00003 0.00003 -3.10988 D26 -3.11935 0.00000 0.00000 -0.00009 -0.00009 -3.11944 D27 1.03288 -0.00001 0.00000 -0.00032 -0.00032 1.03256 D28 -0.99853 0.00000 0.00000 -0.00017 -0.00017 -0.99870 D29 1.02932 0.00001 0.00000 -0.00004 -0.00004 1.02928 D30 -2.12648 0.00000 0.00000 -0.00076 -0.00076 -2.12724 D31 3.13311 0.00000 0.00000 -0.00006 -0.00006 3.13305 D32 -0.02269 -0.00001 0.00000 -0.00078 -0.00078 -0.02348 D33 -1.00828 0.00000 0.00000 0.00001 0.00001 -1.00827 D34 2.11911 -0.00001 0.00000 -0.00071 -0.00071 2.11840 D35 -0.97541 0.00000 0.00000 0.00006 0.00006 -0.97534 D36 1.17156 0.00000 0.00000 0.00012 0.00012 1.17167 D37 -3.01970 0.00000 0.00000 0.00012 0.00012 -3.01958 D38 -3.11047 0.00000 0.00000 -0.00001 -0.00001 -3.11048 D39 -0.96351 0.00000 0.00000 0.00005 0.00005 -0.96346 D40 1.12842 0.00000 0.00000 0.00005 0.00005 1.12847 D41 1.05277 0.00000 0.00000 0.00012 0.00012 1.05290 D42 -3.08345 0.00000 0.00000 0.00018 0.00018 -3.08327 D43 -0.99152 0.00000 0.00000 0.00018 0.00018 -0.99134 D44 3.08730 0.00001 0.00000 0.00024 0.00024 3.08754 D45 -1.16447 0.00000 0.00000 0.00009 0.00009 -1.16438 D46 0.95636 0.00000 0.00000 0.00000 0.00000 0.95636 D47 1.07851 0.00000 0.00000 0.00010 0.00010 1.07861 D48 3.10993 0.00000 0.00000 -0.00005 -0.00005 3.10988 D49 -1.05243 -0.00001 0.00000 -0.00014 -0.00014 -1.05257 D50 -1.03288 0.00001 0.00000 0.00032 0.00032 -1.03256 D51 0.99853 0.00000 0.00000 0.00017 0.00017 0.99870 D52 3.11936 0.00000 0.00000 0.00008 0.00008 3.11944 D53 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D54 -2.12137 0.00000 0.00000 -0.00012 -0.00012 -2.12149 D55 2.14083 0.00000 0.00000 -0.00011 -0.00011 2.14072 D56 2.12138 0.00000 0.00000 0.00011 0.00011 2.12149 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 -2.02099 0.00000 0.00000 0.00001 0.00001 -2.02097 D59 -2.14082 0.00000 0.00000 0.00010 0.00010 -2.14072 D60 2.02098 0.00000 0.00000 -0.00001 -0.00001 2.02097 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 -1.88935 0.00001 0.00000 0.00017 0.00017 -1.88918 D63 2.27903 0.00000 0.00000 0.00008 0.00008 2.27912 D64 0.20092 0.00000 0.00000 0.00009 0.00009 0.20101 D65 1.88933 -0.00001 0.00000 -0.00016 -0.00016 1.88918 D66 -0.20092 -0.00001 0.00000 -0.00009 -0.00009 -0.20101 D67 -2.27903 0.00000 0.00000 -0.00009 -0.00009 -2.27912 D68 -1.43425 -0.00001 0.00000 -0.00068 -0.00068 -1.43493 D69 2.79499 -0.00001 0.00000 -0.00063 -0.00063 2.79436 D70 0.67641 -0.00001 0.00000 -0.00064 -0.00064 0.67578 D71 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D72 2.10588 0.00000 0.00000 -0.00009 -0.00009 2.10580 D73 -2.09996 0.00000 0.00000 -0.00003 -0.00003 -2.09998 D74 -2.10586 -0.00001 0.00000 0.00007 0.00007 -2.10580 D75 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D76 2.07736 0.00000 0.00000 0.00004 0.00004 2.07741 D77 2.09997 0.00000 0.00000 0.00002 0.00002 2.09998 D78 -2.07734 0.00000 0.00000 -0.00007 -0.00007 -2.07741 D79 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D80 -0.74024 0.00001 0.00000 0.00072 0.00072 -0.73952 D81 1.01642 0.00000 0.00000 0.00067 0.00067 1.01709 D82 1.43423 0.00001 0.00000 0.00070 0.00070 1.43493 D83 -0.67644 0.00001 0.00000 0.00067 0.00067 -0.67578 D84 -2.79501 0.00001 0.00000 0.00065 0.00065 -2.79436 D85 0.74025 -0.00001 0.00000 -0.00073 -0.00073 0.73952 D86 -1.01642 0.00000 0.00000 -0.00066 -0.00066 -1.01709 D87 0.33558 0.00000 0.00000 0.00013 0.00013 0.33571 D88 2.40509 -0.00001 0.00000 -0.00005 -0.00005 2.40505 D89 -1.77858 0.00000 0.00000 -0.00003 -0.00003 -1.77861 D90 -0.33558 0.00000 0.00000 -0.00013 -0.00013 -0.33571 D91 -2.40510 0.00001 0.00000 0.00005 0.00005 -2.40505 D92 1.77858 0.00000 0.00000 0.00003 0.00003 1.77861 D93 0.48961 0.00000 0.00000 -0.00019 -0.00019 0.48942 D94 1.60190 -0.00001 0.00000 0.00022 0.00022 1.60212 D95 -1.60188 0.00000 0.00000 -0.00024 -0.00024 -1.60212 D96 -0.48959 0.00000 0.00000 0.00017 0.00017 -0.48942 D97 2.58546 0.00000 0.00000 -0.00021 -0.00021 2.58524 D98 -2.58544 0.00000 0.00000 0.00019 0.00019 -2.58524 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001181 0.001800 YES RMS Displacement 0.000243 0.001200 YES Predicted change in Energy=-7.917243D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5146 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3396 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0869 -DE/DX = 0.0 ! ! R4 R(2,7) 1.5512 -DE/DX = 0.0 ! ! R5 R(2,12) 1.0941 -DE/DX = 0.0 ! ! R6 R(2,16) 1.5541 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5146 -DE/DX = 0.0 ! ! R8 R(3,9) 1.5513 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0941 -DE/DX = 0.0 ! ! R10 R(3,13) 1.5541 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0869 -DE/DX = 0.0 ! ! R12 R(7,8) 1.0943 -DE/DX = 0.0 ! ! R13 R(7,9) 1.5549 -DE/DX = 0.0 ! ! R14 R(7,20) 1.428 -DE/DX = 0.0 ! ! R15 R(9,10) 1.0943 -DE/DX = 0.0 ! ! R16 R(9,19) 1.428 -DE/DX = 0.0 ! ! R17 R(13,14) 1.0948 -DE/DX = 0.0 ! ! R18 R(13,15) 1.0945 -DE/DX = 0.0 ! ! R19 R(13,16) 1.5545 -DE/DX = 0.0 ! ! R20 R(14,23) 2.3385 -DE/DX = 0.0 ! ! R21 R(16,17) 1.0948 -DE/DX = 0.0 ! ! R22 R(16,18) 1.0945 -DE/DX = 0.0 ! ! R23 R(17,23) 2.3385 -DE/DX = 0.0 ! ! R24 R(19,21) 1.4125 -DE/DX = 0.0 ! ! R25 R(20,21) 1.4125 -DE/DX = 0.0 ! ! R26 R(21,22) 1.0968 -DE/DX = 0.0 ! ! R27 R(21,23) 1.1025 -DE/DX = 0.0 ! ! A1 A(2,1,4) 114.4108 -DE/DX = 0.0 ! ! A2 A(2,1,5) 121.6964 -DE/DX = 0.0 ! ! A3 A(4,1,5) 123.8874 -DE/DX = 0.0 ! ! A4 A(1,2,7) 106.3388 -DE/DX = 0.0 ! ! A5 A(1,2,12) 112.739 -DE/DX = 0.0 ! ! A6 A(1,2,16) 108.0616 -DE/DX = 0.0 ! ! A7 A(7,2,12) 109.9343 -DE/DX = 0.0 ! ! A8 A(7,2,16) 108.8674 -DE/DX = 0.0 ! ! A9 A(12,2,16) 110.7358 -DE/DX = 0.0 ! ! A10 A(4,3,9) 106.3377 -DE/DX = 0.0 ! ! A11 A(4,3,11) 112.7392 -DE/DX = 0.0 ! ! A12 A(4,3,13) 108.0618 -DE/DX = 0.0 ! ! A13 A(9,3,11) 109.9356 -DE/DX = 0.0 ! ! A14 A(9,3,13) 108.8666 -DE/DX = 0.0 ! ! A15 A(11,3,13) 110.736 -DE/DX = 0.0 ! ! A16 A(1,4,3) 114.4103 -DE/DX = 0.0 ! ! A17 A(1,4,6) 123.8877 -DE/DX = 0.0 ! ! A18 A(3,4,6) 121.6966 -DE/DX = 0.0 ! ! A19 A(2,7,8) 109.4454 -DE/DX = 0.0 ! ! A20 A(2,7,9) 109.5184 -DE/DX = 0.0 ! ! A21 A(2,7,20) 113.9231 -DE/DX = 0.0 ! ! A22 A(8,7,9) 111.9002 -DE/DX = 0.0 ! ! A23 A(8,7,20) 107.105 -DE/DX = 0.0 ! ! A24 A(9,7,20) 104.9157 -DE/DX = 0.0 ! ! A25 A(3,9,7) 109.5176 -DE/DX = 0.0 ! ! A26 A(3,9,10) 109.4463 -DE/DX = 0.0 ! ! A27 A(3,9,19) 113.923 -DE/DX = 0.0 ! ! A28 A(7,9,10) 111.9 -DE/DX = 0.0 ! ! A29 A(7,9,19) 104.9157 -DE/DX = 0.0 ! ! A30 A(10,9,19) 107.105 -DE/DX = 0.0 ! ! A31 A(3,13,14) 109.0174 -DE/DX = 0.0 ! ! A32 A(3,13,15) 108.9767 -DE/DX = 0.0 ! ! A33 A(3,13,16) 109.4866 -DE/DX = 0.0 ! ! A34 A(14,13,15) 106.944 -DE/DX = 0.0 ! ! A35 A(14,13,16) 111.3975 -DE/DX = 0.0 ! ! A36 A(15,13,16) 110.9478 -DE/DX = 0.0 ! ! A37 A(13,14,23) 115.0597 -DE/DX = 0.0 ! ! A38 A(2,16,13) 109.4868 -DE/DX = 0.0 ! ! A39 A(2,16,17) 109.0177 -DE/DX = 0.0 ! ! A40 A(2,16,18) 108.9765 -DE/DX = 0.0 ! ! A41 A(13,16,17) 111.3979 -DE/DX = 0.0 ! ! A42 A(13,16,18) 110.9474 -DE/DX = 0.0 ! ! A43 A(17,16,18) 106.9437 -DE/DX = 0.0 ! ! A44 A(16,17,23) 115.0597 -DE/DX = 0.0 ! ! A45 A(9,19,21) 109.0911 -DE/DX = 0.0 ! ! A46 A(7,20,21) 109.0911 -DE/DX = 0.0 ! ! A47 A(19,21,20) 108.3095 -DE/DX = 0.0 ! ! A48 A(19,21,22) 109.0619 -DE/DX = 0.0 ! ! A49 A(19,21,23) 110.4811 -DE/DX = 0.0 ! ! A50 A(20,21,22) 109.0618 -DE/DX = 0.0 ! ! A51 A(20,21,23) 110.4809 -DE/DX = 0.0 ! ! A52 A(22,21,23) 109.4117 -DE/DX = 0.0 ! ! A53 A(14,23,17) 60.4215 -DE/DX = 0.0 ! ! A54 A(14,23,21) 107.6088 -DE/DX = 0.0 ! ! A55 A(17,23,21) 107.6083 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -58.9781 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) -179.5153 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) 57.7691 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 121.8373 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) 1.3001 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) -121.4155 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0005 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) -179.165 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) 179.1648 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) -0.0007 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) -67.1257 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) 55.8866 -DE/DX = 0.0 ! ! D13 D(1,2,7,20) 173.0165 -DE/DX = 0.0 ! ! D14 D(12,2,7,8) 55.2041 -DE/DX = 0.0 ! ! D15 D(12,2,7,9) 178.2163 -DE/DX = 0.0 ! ! D16 D(12,2,7,20) -64.6537 -DE/DX = 0.0 ! ! D17 D(16,2,7,8) 176.6673 -DE/DX = 0.0 ! ! D18 D(16,2,7,9) -60.3205 -DE/DX = 0.0 ! ! D19 D(16,2,7,20) 56.8095 -DE/DX = 0.0 ! ! D20 D(1,2,16,13) -54.795 -DE/DX = 0.0 ! ! D21 D(1,2,16,17) -176.8897 -DE/DX = 0.0 ! ! D22 D(1,2,16,18) 66.7192 -DE/DX = 0.0 ! ! D23 D(7,2,16,13) 60.3014 -DE/DX = 0.0 ! ! D24 D(7,2,16,17) -61.7933 -DE/DX = 0.0 ! ! D25 D(7,2,16,18) -178.1844 -DE/DX = 0.0 ! ! D26 D(12,2,16,13) -178.7255 -DE/DX = 0.0 ! ! D27 D(12,2,16,17) 59.1797 -DE/DX = 0.0 ! ! D28 D(12,2,16,18) -57.2113 -DE/DX = 0.0 ! ! D29 D(9,3,4,1) 58.9758 -DE/DX = 0.0 ! ! D30 D(9,3,4,6) -121.8384 -DE/DX = 0.0 ! ! D31 D(11,3,4,1) 179.5139 -DE/DX = 0.0 ! ! D32 D(11,3,4,6) -1.3003 -DE/DX = 0.0 ! ! D33 D(13,3,4,1) -57.77 -DE/DX = 0.0 ! ! D34 D(13,3,4,6) 121.4158 -DE/DX = 0.0 ! ! D35 D(4,3,9,7) -55.8868 -DE/DX = 0.0 ! ! D36 D(4,3,9,10) 67.1253 -DE/DX = 0.0 ! ! D37 D(4,3,9,19) -173.0163 -DE/DX = 0.0 ! ! D38 D(11,3,9,7) -178.217 -DE/DX = 0.0 ! ! D39 D(11,3,9,10) -55.2048 -DE/DX = 0.0 ! ! D40 D(11,3,9,19) 64.6535 -DE/DX = 0.0 ! ! D41 D(13,3,9,7) 60.3194 -DE/DX = 0.0 ! ! D42 D(13,3,9,10) -176.6685 -DE/DX = 0.0 ! ! D43 D(13,3,9,19) -56.8101 -DE/DX = 0.0 ! ! D44 D(4,3,13,14) 176.8892 -DE/DX = 0.0 ! ! D45 D(4,3,13,15) -66.7194 -DE/DX = 0.0 ! ! D46 D(4,3,13,16) 54.7952 -DE/DX = 0.0 ! ! D47 D(9,3,13,14) 61.7943 -DE/DX = 0.0 ! ! D48 D(9,3,13,15) 178.1857 -DE/DX = 0.0 ! ! D49 D(9,3,13,16) -60.2996 -DE/DX = 0.0 ! ! D50 D(11,3,13,14) -59.1798 -DE/DX = 0.0 ! ! D51 D(11,3,13,15) 57.2116 -DE/DX = 0.0 ! ! D52 D(11,3,13,16) 178.7262 -DE/DX = 0.0 ! ! D53 D(2,7,9,3) 0.0004 -DE/DX = 0.0 ! ! D54 D(2,7,9,10) -121.5458 -DE/DX = 0.0 ! ! D55 D(2,7,9,19) 122.6604 -DE/DX = 0.0 ! ! D56 D(8,7,9,3) 121.5461 -DE/DX = 0.0 ! ! D57 D(8,7,9,10) -0.0001 -DE/DX = 0.0 ! ! D58 D(8,7,9,19) -115.7939 -DE/DX = 0.0 ! ! D59 D(20,7,9,3) -122.66 -DE/DX = 0.0 ! ! D60 D(20,7,9,10) 115.7938 -DE/DX = 0.0 ! ! D61 D(20,7,9,19) 0.0 -DE/DX = 0.0 ! ! D62 D(2,7,20,21) -108.2517 -DE/DX = 0.0 ! ! D63 D(8,7,20,21) 130.579 -DE/DX = 0.0 ! ! D64 D(9,7,20,21) 11.512 -DE/DX = 0.0 ! ! D65 D(3,9,19,21) 108.2508 -DE/DX = 0.0 ! ! D66 D(7,9,19,21) -11.5119 -DE/DX = 0.0 ! ! D67 D(10,9,19,21) -130.5788 -DE/DX = 0.0 ! ! D68 D(3,13,14,23) -82.1765 -DE/DX = 0.0 ! ! D69 D(15,13,14,23) 160.1409 -DE/DX = 0.0 ! ! D70 D(16,13,14,23) 38.7557 -DE/DX = 0.0 ! ! D71 D(3,13,16,2) 0.0001 -DE/DX = 0.0 ! ! D72 D(3,13,16,17) 120.6581 -DE/DX = 0.0 ! ! D73 D(3,13,16,18) -120.3186 -DE/DX = 0.0 ! ! D74 D(14,13,16,2) -120.6571 -DE/DX = 0.0 ! ! D75 D(14,13,16,17) 0.0009 -DE/DX = 0.0 ! ! D76 D(14,13,16,18) 119.0242 -DE/DX = 0.0 ! ! D77 D(15,13,16,2) 120.3193 -DE/DX = 0.0 ! ! D78 D(15,13,16,17) -119.0227 -DE/DX = 0.0 ! ! D79 D(15,13,16,18) 0.0005 -DE/DX = 0.0 ! ! D80 D(13,14,23,17) -42.4126 -DE/DX = 0.0 ! ! D81 D(13,14,23,21) 58.2365 -DE/DX = 0.0 ! ! D82 D(2,16,17,23) 82.1755 -DE/DX = 0.0 ! ! D83 D(13,16,17,23) -38.7574 -DE/DX = 0.0 ! ! D84 D(18,16,17,23) -160.1422 -DE/DX = 0.0 ! ! D85 D(16,17,23,14) 42.4131 -DE/DX = 0.0 ! ! D86 D(16,17,23,21) -58.2368 -DE/DX = 0.0 ! ! D87 D(9,19,21,20) 19.2273 -DE/DX = 0.0 ! ! D88 D(9,19,21,22) 137.8017 -DE/DX = 0.0 ! ! D89 D(9,19,21,23) -101.9052 -DE/DX = 0.0 ! ! D90 D(7,20,21,19) -19.2273 -DE/DX = 0.0 ! ! D91 D(7,20,21,22) -137.8018 -DE/DX = 0.0 ! ! D92 D(7,20,21,23) 101.9053 -DE/DX = 0.0 ! ! D93 D(19,21,23,14) 28.0524 -DE/DX = 0.0 ! ! D94 D(19,21,23,17) 91.7821 -DE/DX = 0.0 ! ! D95 D(20,21,23,14) -91.7812 -DE/DX = 0.0 ! ! D96 D(20,21,23,17) -28.0516 -DE/DX = 0.0 ! ! D97 D(22,21,23,14) 148.1357 -DE/DX = 0.0 ! ! 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ONE PERCENT ABOUT ANYTHING. T. A. EDISON. Job cpu time: 0 days 0 hours 44 minutes 50.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Sun Dec 17 17:40:19 2017.