Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8104. 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 09-Feb-2018 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\EXERCISE2\endo\endo-ts 2.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts) freq b3lyp/6-31g(d) geom=connectivity integral=grid= ultrafine ---------------------------------------------------------------------- 1/5=1,10=4,14=-1,18=20,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,14=-1,18=20,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,14=-1,18=20,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.59918 0.70183 1.45321 C -0.98857 1.35635 0.29226 C -0.99264 -1.35704 0.28961 C -0.60125 -0.70606 1.45162 H -0.13664 1.24575 2.2715 H -0.14025 -1.25304 2.2688 C 0.62243 0.70032 -0.95508 H 0.2963 1.41519 -1.68622 C 0.62261 -0.69906 -0.95656 H 0.29487 -1.41332 -1.6874 H -0.83951 -2.43044 0.18621 H -0.83325 2.42978 0.19171 C -2.08155 -0.76919 -0.5758 H -2.01772 -1.15272 -1.61089 H -3.05588 -1.13513 -0.18626 C -2.0808 0.77337 -0.57248 H -2.02007 1.16146 -1.606 H -3.05347 1.1385 -0.17804 O 1.74977 1.16407 -0.2432 O 1.74884 -1.16441 -0.24467 C 2.40393 -0.00069 0.32825 H 3.44958 -0.0009 -0.00396 H 2.23731 -0.00146 1.41339 Add virtual bond connecting atoms C7 and C2 Dist= 4.04D+00. Add virtual bond connecting atoms C9 and C3 Dist= 4.05D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3885 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4079 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.086 calculate D2E/DX2 analytically ! ! R4 R(2,7) 2.1405 calculate D2E/DX2 analytically ! ! R5 R(2,12) 1.0893 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.5102 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3882 calculate D2E/DX2 analytically ! ! R8 R(3,9) 2.1436 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.0892 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.51 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.086 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.0733 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.3994 calculate D2E/DX2 analytically ! ! R14 R(7,19) 1.4116 calculate D2E/DX2 analytically ! ! R15 R(9,10) 1.0732 calculate D2E/DX2 analytically ! ! R16 R(9,20) 1.4113 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.1057 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.1113 calculate D2E/DX2 analytically ! ! R19 R(13,16) 1.5426 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.1056 calculate D2E/DX2 analytically ! ! R21 R(16,18) 1.1113 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.453 calculate D2E/DX2 analytically ! ! R23 R(20,21) 1.4531 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.0971 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.0979 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.0373 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.8886 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 120.1539 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 97.5675 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 120.1158 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 119.9763 calculate D2E/DX2 analytically ! ! A7 A(7,2,12) 98.1008 calculate D2E/DX2 analytically ! ! A8 A(7,2,16) 95.2983 calculate D2E/DX2 analytically ! ! A9 A(12,2,16) 115.5118 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 97.4829 calculate D2E/DX2 analytically ! ! A11 A(4,3,11) 120.1292 calculate D2E/DX2 analytically ! ! A12 A(4,3,13) 120.0304 calculate D2E/DX2 analytically ! ! A13 A(9,3,11) 98.1278 calculate D2E/DX2 analytically ! ! A14 A(9,3,13) 95.2046 calculate D2E/DX2 analytically ! ! A15 A(11,3,13) 115.5073 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 118.0526 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 120.1436 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 120.8851 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 87.9449 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 107.8905 calculate D2E/DX2 analytically ! ! A21 A(2,7,19) 101.9175 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 131.7105 calculate D2E/DX2 analytically ! ! A23 A(8,7,19) 111.5544 calculate D2E/DX2 analytically ! ! A24 A(9,7,19) 109.2049 calculate D2E/DX2 analytically ! ! A25 A(3,9,7) 107.8333 calculate D2E/DX2 analytically ! ! A26 A(3,9,10) 87.793 calculate D2E/DX2 analytically ! ! A27 A(3,9,20) 101.939 calculate D2E/DX2 analytically ! ! A28 A(7,9,10) 131.7774 calculate D2E/DX2 analytically ! ! A29 A(7,9,20) 109.2262 calculate D2E/DX2 analytically ! ! A30 A(10,9,20) 111.5778 calculate D2E/DX2 analytically ! ! A31 A(3,13,14) 111.0903 calculate D2E/DX2 analytically ! ! A32 A(3,13,15) 107.6474 calculate D2E/DX2 analytically ! ! A33 A(3,13,16) 112.8118 calculate D2E/DX2 analytically ! ! A34 A(14,13,15) 105.3392 calculate D2E/DX2 analytically ! ! A35 A(14,13,16) 110.4172 calculate D2E/DX2 analytically ! ! A36 A(15,13,16) 109.2064 calculate D2E/DX2 analytically ! ! A37 A(2,16,13) 112.8068 calculate D2E/DX2 analytically ! ! A38 A(2,16,17) 111.1023 calculate D2E/DX2 analytically ! ! A39 A(2,16,18) 107.6346 calculate D2E/DX2 analytically ! ! A40 A(13,16,17) 110.4272 calculate D2E/DX2 analytically ! ! A41 A(13,16,18) 109.2015 calculate D2E/DX2 analytically ! ! A42 A(17,16,18) 105.3391 calculate D2E/DX2 analytically ! ! A43 A(7,19,21) 107.1296 calculate D2E/DX2 analytically ! ! A44 A(9,20,21) 107.1319 calculate D2E/DX2 analytically ! ! A45 A(19,21,20) 106.4959 calculate D2E/DX2 analytically ! ! A46 A(19,21,22) 108.068 calculate D2E/DX2 analytically ! ! A47 A(19,21,23) 108.7216 calculate D2E/DX2 analytically ! ! A48 A(20,21,22) 108.0663 calculate D2E/DX2 analytically ! ! A49 A(20,21,23) 108.7064 calculate D2E/DX2 analytically ! ! A50 A(22,21,23) 116.355 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -65.1325 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) -169.1015 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,16) 35.48 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 103.9053 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) -0.0636 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,16) -155.4822 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) -0.0087 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) 169.1205 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) -169.1301 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) -0.0009 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) -169.3237 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,9) 57.201 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,19) -57.7223 calculate D2E/DX2 analytically ! ! D14 D(12,2,7,8) -47.3068 calculate D2E/DX2 analytically ! ! D15 D(12,2,7,9) 179.2179 calculate D2E/DX2 analytically ! ! D16 D(12,2,7,19) 64.2945 calculate D2E/DX2 analytically ! ! D17 D(16,2,7,8) 69.4436 calculate D2E/DX2 analytically ! ! D18 D(16,2,7,9) -64.0317 calculate D2E/DX2 analytically ! ! D19 D(16,2,7,19) -178.9551 calculate D2E/DX2 analytically ! ! D20 D(1,2,16,13) -33.8527 calculate D2E/DX2 analytically ! ! D21 D(1,2,16,17) -158.4713 calculate D2E/DX2 analytically ! ! D22 D(1,2,16,18) 86.6813 calculate D2E/DX2 analytically ! ! D23 D(7,2,16,13) 68.0456 calculate D2E/DX2 analytically ! ! D24 D(7,2,16,17) -56.5731 calculate D2E/DX2 analytically ! ! D25 D(7,2,16,18) -171.4205 calculate D2E/DX2 analytically ! ! D26 D(12,2,16,13) 169.6449 calculate D2E/DX2 analytically ! ! D27 D(12,2,16,17) 45.0262 calculate D2E/DX2 analytically ! ! D28 D(12,2,16,18) -69.8212 calculate D2E/DX2 analytically ! ! D29 D(9,3,4,1) 65.0818 calculate D2E/DX2 analytically ! ! D30 D(9,3,4,6) -103.9631 calculate D2E/DX2 analytically ! ! D31 D(11,3,4,1) 169.0333 calculate D2E/DX2 analytically ! ! D32 D(11,3,4,6) -0.0116 calculate D2E/DX2 analytically ! ! D33 D(13,3,4,1) -35.3815 calculate D2E/DX2 analytically ! ! D34 D(13,3,4,6) 155.5736 calculate D2E/DX2 analytically ! ! D35 D(4,3,9,7) -57.3179 calculate D2E/DX2 analytically ! ! D36 D(4,3,9,10) 169.2111 calculate D2E/DX2 analytically ! ! D37 D(4,3,9,20) 57.6172 calculate D2E/DX2 analytically ! ! D38 D(11,3,9,7) -179.3341 calculate D2E/DX2 analytically ! ! D39 D(11,3,9,10) 47.1949 calculate D2E/DX2 analytically ! ! D40 D(11,3,9,20) -64.399 calculate D2E/DX2 analytically ! ! D41 D(13,3,9,7) 63.9347 calculate D2E/DX2 analytically ! ! D42 D(13,3,9,10) -69.5363 calculate D2E/DX2 analytically ! ! D43 D(13,3,9,20) 178.8697 calculate D2E/DX2 analytically ! ! D44 D(4,3,13,14) 158.1758 calculate D2E/DX2 analytically ! ! D45 D(4,3,13,15) -86.9758 calculate D2E/DX2 analytically ! ! D46 D(4,3,13,16) 33.576 calculate D2E/DX2 analytically ! ! D47 D(9,3,13,14) 56.4224 calculate D2E/DX2 analytically ! ! D48 D(9,3,13,15) 171.2708 calculate D2E/DX2 analytically ! ! D49 D(9,3,13,16) -68.1774 calculate D2E/DX2 analytically ! ! D50 D(11,3,13,14) -45.159 calculate D2E/DX2 analytically ! ! D51 D(11,3,13,15) 69.6894 calculate D2E/DX2 analytically ! ! D52 D(11,3,13,16) -169.7588 calculate D2E/DX2 analytically ! ! D53 D(2,7,9,3) 0.071 calculate D2E/DX2 analytically ! ! D54 D(2,7,9,10) 103.5545 calculate D2E/DX2 analytically ! ! D55 D(2,7,9,20) -109.9487 calculate D2E/DX2 analytically ! ! D56 D(8,7,9,3) -103.6526 calculate D2E/DX2 analytically ! ! D57 D(8,7,9,10) -0.1692 calculate D2E/DX2 analytically ! ! D58 D(8,7,9,20) 146.3276 calculate D2E/DX2 analytically ! ! D59 D(19,7,9,3) 110.0837 calculate D2E/DX2 analytically ! ! D60 D(19,7,9,10) -146.4328 calculate D2E/DX2 analytically ! ! D61 D(19,7,9,20) 0.064 calculate D2E/DX2 analytically ! ! D62 D(2,7,19,21) 108.3605 calculate D2E/DX2 analytically ! ! D63 D(8,7,19,21) -159.1199 calculate D2E/DX2 analytically ! ! D64 D(9,7,19,21) -5.5923 calculate D2E/DX2 analytically ! ! D65 D(3,9,20,21) -108.4166 calculate D2E/DX2 analytically ! ! D66 D(7,9,20,21) 5.4902 calculate D2E/DX2 analytically ! ! D67 D(10,9,20,21) 159.2167 calculate D2E/DX2 analytically ! ! D68 D(3,13,16,2) 0.1725 calculate D2E/DX2 analytically ! ! D69 D(3,13,16,17) 125.1594 calculate D2E/DX2 analytically ! ! D70 D(3,13,16,18) -119.4607 calculate D2E/DX2 analytically ! ! D71 D(14,13,16,2) -124.7945 calculate D2E/DX2 analytically ! ! D72 D(14,13,16,17) 0.1924 calculate D2E/DX2 analytically ! ! D73 D(14,13,16,18) 115.5723 calculate D2E/DX2 analytically ! ! D74 D(15,13,16,2) 119.8284 calculate D2E/DX2 analytically ! ! D75 D(15,13,16,17) -115.1847 calculate D2E/DX2 analytically ! ! D76 D(15,13,16,18) 0.1952 calculate D2E/DX2 analytically ! ! D77 D(7,19,21,20) 8.7843 calculate D2E/DX2 analytically ! ! D78 D(7,19,21,22) 124.6851 calculate D2E/DX2 analytically ! ! D79 D(7,19,21,23) -108.1863 calculate D2E/DX2 analytically ! ! D80 D(9,20,21,19) -8.7466 calculate D2E/DX2 analytically ! ! D81 D(9,20,21,22) -124.6486 calculate D2E/DX2 analytically ! ! D82 D(9,20,21,23) 108.2342 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.599176 0.701829 1.453206 2 6 0 -0.988574 1.356353 0.292264 3 6 0 -0.992640 -1.357040 0.289607 4 6 0 -0.601254 -0.706058 1.451620 5 1 0 -0.136644 1.245747 2.271497 6 1 0 -0.140251 -1.253036 2.268796 7 6 0 0.622431 0.700324 -0.955081 8 1 0 0.296303 1.415191 -1.686221 9 6 0 0.622605 -0.699057 -0.956559 10 1 0 0.294874 -1.413315 -1.687398 11 1 0 -0.839512 -2.430443 0.186209 12 1 0 -0.833252 2.429776 0.191708 13 6 0 -2.081554 -0.769190 -0.575800 14 1 0 -2.017724 -1.152723 -1.610888 15 1 0 -3.055878 -1.135133 -0.186263 16 6 0 -2.080797 0.773371 -0.572481 17 1 0 -2.020069 1.161457 -1.606000 18 1 0 -3.053474 1.138500 -0.178036 19 8 0 1.749772 1.164067 -0.243202 20 8 0 1.748842 -1.164405 -0.244670 21 6 0 2.403931 -0.000693 0.328248 22 1 0 3.449575 -0.000898 -0.003964 23 1 0 2.237311 -0.001459 1.413389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388459 0.000000 3 C 2.397440 2.713397 0.000000 4 C 1.407889 2.397428 1.388249 0.000000 5 H 1.085994 2.157633 3.381585 2.167396 0.000000 6 H 2.167325 3.381603 2.157446 1.086041 2.498787 7 C 2.700402 2.140463 2.896627 3.044261 3.359239 8 H 3.341672 2.359825 3.640128 3.892474 3.984932 9 C 3.043386 2.894852 2.143569 2.701334 3.844355 10 H 3.890572 3.638318 2.359959 3.340163 4.788493 11 H 3.387355 3.791212 1.089189 2.152100 4.284486 12 H 2.152201 1.089254 3.791433 3.387426 2.492531 13 C 2.911736 2.542848 1.510043 2.511116 3.993713 14 H 3.852313 3.313095 2.168968 3.403653 4.935994 15 H 3.478171 3.272650 2.129001 2.981936 4.497900 16 C 2.510722 1.510167 2.542820 2.911141 3.477223 17 H 3.404253 2.169187 3.315383 3.853529 4.311540 18 H 2.979129 2.128956 3.270084 3.474414 3.810461 19 O 2.934113 2.796826 3.763069 3.449219 3.144670 20 O 3.446564 3.759783 2.799694 2.934354 3.961690 21 C 3.282944 3.654033 3.657576 3.284911 3.432834 22 H 4.359995 4.650489 4.653878 4.361788 4.426377 23 H 2.922646 3.675175 3.678732 2.924957 2.815588 6 7 8 9 10 6 H 0.000000 7 C 3.845866 0.000000 8 H 4.790843 1.073294 0.000000 9 C 3.360321 1.399382 2.260293 0.000000 10 H 3.983277 2.260763 2.828507 1.073172 0.000000 11 H 2.492473 3.638890 4.425491 2.537992 2.414909 12 H 4.284583 2.534786 2.414932 3.636981 4.424145 13 C 3.477713 3.100784 3.414493 2.731734 2.701473 14 H 4.311255 3.291547 3.457539 2.757770 2.328491 15 H 3.813410 4.182098 4.471146 3.783485 3.682164 16 C 3.993106 2.731146 2.702398 3.102248 3.415911 17 H 4.937361 2.760280 2.331608 3.296515 3.463385 18 H 4.493696 3.782602 3.684045 4.182854 4.472289 19 O 3.965439 1.411640 2.063477 2.291422 3.293225 20 O 3.145479 2.291441 3.292758 1.411292 2.063357 21 C 3.436124 2.304799 3.241128 2.304683 3.241366 22 H 4.429463 3.064160 3.844271 3.063760 3.844608 23 H 2.819746 2.951269 3.921988 2.951368 3.921897 11 12 13 14 15 11 H 0.000000 12 H 4.860226 0.000000 13 C 2.209771 3.518623 0.000000 14 H 2.500062 4.181701 1.105703 0.000000 15 H 2.594001 4.217998 1.111288 1.762847 0.000000 16 C 3.518639 2.209984 1.542565 2.189088 2.177690 17 H 4.184193 2.499784 2.189176 2.314186 2.891864 18 H 4.215644 2.594897 2.177642 2.894054 2.273649 19 O 4.450763 2.909154 4.304319 4.629482 5.327648 20 O 2.913432 4.446996 3.864942 4.006708 4.805164 21 C 4.055093 4.050330 4.639770 4.963714 5.600106 22 H 4.933064 4.928394 5.613435 5.813799 6.606106 23 H 4.107648 4.102653 4.816521 5.345744 5.644639 16 17 18 19 20 16 C 0.000000 17 H 1.105649 0.000000 18 H 1.111309 1.762820 0.000000 19 O 3.864496 4.008607 4.803756 0.000000 20 O 4.304483 4.633308 5.326354 2.328473 0.000000 21 C 4.639318 4.966255 5.597978 1.452978 1.453135 22 H 5.613174 5.816751 6.604406 2.074538 2.074652 23 H 4.815610 5.347370 5.641325 2.083372 2.083316 21 22 23 21 C 0.000000 22 H 1.097149 0.000000 23 H 1.097859 1.865067 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.599176 -0.701829 1.453206 2 6 0 0.988574 -1.356353 0.292264 3 6 0 0.992640 1.357040 0.289607 4 6 0 0.601254 0.706058 1.451620 5 1 0 0.136644 -1.245747 2.271497 6 1 0 0.140251 1.253036 2.268796 7 6 0 -0.622431 -0.700324 -0.955081 8 1 0 -0.296303 -1.415191 -1.686221 9 6 0 -0.622605 0.699057 -0.956559 10 1 0 -0.294874 1.413315 -1.687398 11 1 0 0.839512 2.430443 0.186209 12 1 0 0.833252 -2.429776 0.191708 13 6 0 2.081554 0.769190 -0.575800 14 1 0 2.017724 1.152723 -1.610888 15 1 0 3.055878 1.135132 -0.186263 16 6 0 2.080797 -0.773371 -0.572481 17 1 0 2.020069 -1.161457 -1.606000 18 1 0 3.053474 -1.138501 -0.178036 19 8 0 -1.749772 -1.164067 -0.243202 20 8 0 -1.748842 1.164405 -0.244670 21 6 0 -2.403931 0.000693 0.328248 22 1 0 -3.449575 0.000899 -0.003964 23 1 0 -2.237311 0.001459 1.413389 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534359 1.0814032 0.9942465 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 658.6010696934 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= 9.76D-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=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.485134328 A.U. after 15 cycles NFock= 15 Conv=0.41D-08 -V/T= 2.0095 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.21D-01 1.29D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.16D-02 4.15D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.71D-04 1.80D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 4.16D-07 7.90D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 4.99D-10 3.32D-06. 56 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 4.70D-13 7.75D-08. 1 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 3.76D-16 2.99D-09. InvSVY: IOpt=1 It= 1 EMax= 7.22D-16 Solved reduced A of dimension 387 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16395 -19.16384 -10.28645 -10.24268 -10.24214 Alpha occ. eigenvalues -- -10.18716 -10.18711 -10.18683 -10.18667 -10.16897 Alpha occ. eigenvalues -- -10.16845 -1.08229 -0.99338 -0.83719 -0.75776 Alpha occ. eigenvalues -- -0.73813 -0.73394 -0.63858 -0.60825 -0.60505 Alpha occ. eigenvalues -- -0.58894 -0.52805 -0.50100 -0.49187 -0.47367 Alpha occ. eigenvalues -- -0.45584 -0.44309 -0.42537 -0.41045 -0.39914 Alpha occ. eigenvalues -- -0.39271 -0.38373 -0.36044 -0.35578 -0.34229 Alpha occ. eigenvalues -- -0.33181 -0.32312 -0.31942 -0.27336 -0.19885 Alpha occ. eigenvalues -- -0.18686 Alpha virt. eigenvalues -- 0.00592 0.01910 0.07807 0.10109 0.10699 Alpha virt. eigenvalues -- 0.11332 0.12970 0.13653 0.14143 0.14559 Alpha virt. eigenvalues -- 0.16578 0.17116 0.17747 0.18606 0.19400 Alpha virt. eigenvalues -- 0.20105 0.20490 0.24263 0.24355 0.24620 Alpha virt. eigenvalues -- 0.30902 0.31325 0.32774 0.36080 0.43474 Alpha virt. eigenvalues -- 0.46754 0.47746 0.49765 0.50620 0.52493 Alpha virt. eigenvalues -- 0.53579 0.53751 0.56729 0.56856 0.57741 Alpha virt. eigenvalues -- 0.58341 0.60443 0.64141 0.65227 0.65944 Alpha virt. eigenvalues -- 0.68823 0.70220 0.72663 0.74487 0.77437 Alpha virt. eigenvalues -- 0.77595 0.80107 0.81623 0.83723 0.83796 Alpha virt. eigenvalues -- 0.84854 0.84880 0.86324 0.86490 0.88052 Alpha virt. eigenvalues -- 0.88424 0.89237 0.89329 0.90780 0.93825 Alpha virt. eigenvalues -- 0.94483 0.95440 0.96255 0.98254 1.02985 Alpha virt. eigenvalues -- 1.06452 1.08629 1.12202 1.14487 1.14727 Alpha virt. eigenvalues -- 1.19652 1.22463 1.23177 1.24547 1.29740 Alpha virt. eigenvalues -- 1.34488 1.37465 1.43122 1.44013 1.46364 Alpha virt. eigenvalues -- 1.47631 1.48048 1.54392 1.58072 1.63309 Alpha virt. eigenvalues -- 1.65291 1.65735 1.71049 1.72679 1.75619 Alpha virt. eigenvalues -- 1.76378 1.78709 1.85410 1.86714 1.89047 Alpha virt. eigenvalues -- 1.90428 1.93705 1.97117 1.98517 1.99433 Alpha virt. eigenvalues -- 2.01703 2.02777 2.02909 2.07054 2.09495 Alpha virt. eigenvalues -- 2.12026 2.15207 2.17234 2.19871 2.24164 Alpha virt. eigenvalues -- 2.24893 2.28819 2.29751 2.31932 2.32810 Alpha virt. eigenvalues -- 2.36714 2.40701 2.41057 2.44804 2.45852 Alpha virt. eigenvalues -- 2.46219 2.51506 2.54842 2.59470 2.63288 Alpha virt. eigenvalues -- 2.65855 2.68554 2.69544 2.70088 2.73517 Alpha virt. eigenvalues -- 2.75548 2.83973 2.85326 2.86960 2.93932 Alpha virt. eigenvalues -- 3.12531 3.13302 4.01596 4.11842 4.15139 Alpha virt. eigenvalues -- 4.24725 4.28719 4.39005 4.42129 4.46473 Alpha virt. eigenvalues -- 4.52190 4.64573 4.89261 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.883292 0.527705 -0.040498 0.551435 0.368963 -0.050697 2 C 0.527705 5.034320 -0.023538 -0.040452 -0.050519 0.005939 3 C -0.040498 -0.023538 5.033964 0.528147 0.005935 -0.050521 4 C 0.551435 -0.040452 0.528147 4.881987 -0.050652 0.368943 5 H 0.368963 -0.050519 0.005935 -0.050652 0.612679 -0.007236 6 H -0.050697 0.005939 -0.050521 0.368943 -0.007236 0.612749 7 C -0.021817 0.159332 -0.012622 -0.035982 0.000655 0.000524 8 H 0.000187 -0.034867 0.002266 0.001381 -0.000176 0.000013 9 C -0.036190 -0.012684 0.158993 -0.021608 0.000524 0.000660 10 H 0.001392 0.002270 -0.034771 0.000155 0.000013 -0.000176 11 H 0.006847 0.000276 0.361997 -0.036895 -0.000140 -0.007368 12 H -0.036897 0.361977 0.000280 0.006848 -0.007362 -0.000140 13 C -0.029350 -0.038447 0.366064 -0.024939 -0.000130 0.005180 14 H 0.000773 0.002001 -0.039193 0.004042 0.000015 -0.000175 15 H 0.002354 0.002095 -0.033049 -0.006270 0.000006 -0.000024 16 C -0.024937 0.365728 -0.038559 -0.029260 0.005173 -0.000133 17 H 0.004058 -0.039101 0.002036 0.000768 -0.000175 0.000015 18 H -0.006314 -0.033013 0.002051 0.002380 -0.000023 0.000005 19 O 0.003099 -0.033045 -0.000156 0.002922 0.000099 -0.000045 20 O 0.002984 -0.000177 -0.032891 0.003099 -0.000046 0.000090 21 C -0.000106 0.000361 0.000367 -0.000123 -0.000238 -0.000233 22 H 0.000464 -0.000134 -0.000134 0.000460 -0.000005 -0.000005 23 H -0.000766 0.001411 0.001397 -0.000764 0.001134 0.001124 7 8 9 10 11 12 1 C -0.021817 0.000187 -0.036190 0.001392 0.006847 -0.036897 2 C 0.159332 -0.034867 -0.012684 0.002270 0.000276 0.361977 3 C -0.012622 0.002266 0.158993 -0.034771 0.361997 0.000280 4 C -0.035982 0.001381 -0.021608 0.000155 -0.036895 0.006848 5 H 0.000655 -0.000176 0.000524 0.000013 -0.000140 -0.007362 6 H 0.000524 0.000013 0.000660 -0.000176 -0.007368 -0.000140 7 C 4.932316 0.367977 0.471407 -0.040692 0.001629 -0.014538 8 H 0.367977 0.562765 -0.040652 -0.001620 -0.000062 -0.000555 9 C 0.471407 -0.040652 4.931754 0.367987 -0.014435 0.001646 10 H -0.040692 -0.001620 0.367987 0.562604 -0.000534 -0.000062 11 H 0.001629 -0.000062 -0.014435 -0.000534 0.607359 -0.000004 12 H -0.014538 -0.000555 0.001646 -0.000062 -0.000004 0.607313 13 C -0.012951 0.000135 -0.025000 -0.002570 -0.051199 0.005492 14 H 0.000643 -0.000590 -0.006456 0.008643 -0.001357 -0.000179 15 H 0.000494 0.000025 0.002904 -0.000344 -0.000901 -0.000119 16 C -0.025289 -0.002520 -0.013002 0.000149 0.005494 -0.051126 17 H -0.006389 0.008592 0.000642 -0.000582 -0.000179 -0.001375 18 H 0.002915 -0.000343 0.000492 0.000025 -0.000119 -0.000893 19 O 0.226568 -0.034821 -0.036312 0.002057 -0.000020 0.001676 20 O -0.036321 0.002059 0.226685 -0.034813 0.001660 -0.000020 21 C -0.053359 0.005549 -0.053326 0.005556 -0.000117 -0.000119 22 H 0.004172 0.000067 0.004146 0.000066 0.000001 0.000001 23 H 0.003731 -0.000346 0.003764 -0.000344 -0.000006 -0.000006 13 14 15 16 17 18 1 C -0.029350 0.000773 0.002354 -0.024937 0.004058 -0.006314 2 C -0.038447 0.002001 0.002095 0.365728 -0.039101 -0.033013 3 C 0.366064 -0.039193 -0.033049 -0.038559 0.002036 0.002051 4 C -0.024939 0.004042 -0.006270 -0.029260 0.000768 0.002380 5 H -0.000130 0.000015 0.000006 0.005173 -0.000175 -0.000023 6 H 0.005180 -0.000175 -0.000024 -0.000133 0.000015 0.000005 7 C -0.012951 0.000643 0.000494 -0.025289 -0.006389 0.002915 8 H 0.000135 -0.000590 0.000025 -0.002520 0.008592 -0.000343 9 C -0.025000 -0.006456 0.002904 -0.013002 0.000642 0.000492 10 H -0.002570 0.008643 -0.000344 0.000149 -0.000582 0.000025 11 H -0.051199 -0.001357 -0.000901 0.005494 -0.000179 -0.000119 12 H 0.005492 -0.000179 -0.000119 -0.051126 -0.001375 -0.000893 13 C 5.085832 0.359004 0.363305 0.334361 -0.030684 -0.035432 14 H 0.359004 0.627358 -0.042714 -0.030666 -0.012251 0.004914 15 H 0.363305 -0.042714 0.608998 -0.035452 0.004896 -0.011032 16 C 0.334361 -0.030666 -0.035452 5.086251 0.359030 0.363262 17 H -0.030684 -0.012251 0.004896 0.359030 0.627128 -0.042656 18 H -0.035432 0.004914 -0.011032 0.363262 -0.042656 0.608926 19 O 0.000254 -0.000005 -0.000001 0.000874 0.000185 -0.000042 20 O 0.000857 0.000187 -0.000042 0.000259 -0.000005 -0.000001 21 C -0.000034 -0.000011 0.000001 -0.000034 -0.000011 0.000001 22 H 0.000005 0.000000 0.000000 0.000005 0.000000 0.000000 23 H -0.000038 -0.000003 0.000002 -0.000040 -0.000003 0.000002 19 20 21 22 23 1 C 0.003099 0.002984 -0.000106 0.000464 -0.000766 2 C -0.033045 -0.000177 0.000361 -0.000134 0.001411 3 C -0.000156 -0.032891 0.000367 -0.000134 0.001397 4 C 0.002922 0.003099 -0.000123 0.000460 -0.000764 5 H 0.000099 -0.000046 -0.000238 -0.000005 0.001134 6 H -0.000045 0.000090 -0.000233 -0.000005 0.001124 7 C 0.226568 -0.036321 -0.053359 0.004172 0.003731 8 H -0.034821 0.002059 0.005549 0.000067 -0.000346 9 C -0.036312 0.226685 -0.053326 0.004146 0.003764 10 H 0.002057 -0.034813 0.005556 0.000066 -0.000344 11 H -0.000020 0.001660 -0.000117 0.000001 -0.000006 12 H 0.001676 -0.000020 -0.000119 0.000001 -0.000006 13 C 0.000254 0.000857 -0.000034 0.000005 -0.000038 14 H -0.000005 0.000187 -0.000011 0.000000 -0.000003 15 H -0.000001 -0.000042 0.000001 0.000000 0.000002 16 C 0.000874 0.000259 -0.000034 0.000005 -0.000040 17 H 0.000185 -0.000005 -0.000011 0.000000 -0.000003 18 H -0.000042 -0.000001 0.000001 0.000000 0.000002 19 O 8.234735 -0.040878 0.250721 -0.037550 -0.044669 20 O -0.040878 8.234428 0.250561 -0.037521 -0.044664 21 C 0.250721 0.250561 4.669279 0.355661 0.361528 22 H -0.037550 -0.037521 0.355661 0.620069 -0.059681 23 H -0.044669 -0.044664 0.361528 -0.059681 0.626122 Mulliken charges: 1 1 C -0.105981 2 C -0.157438 3 C -0.157565 4 C -0.105622 5 H 0.121505 6 H 0.121511 7 C 0.087593 8 H 0.165536 9 C 0.088063 10 H 0.165591 11 H 0.128071 12 H 0.128163 13 C -0.269714 14 H 0.126018 15 H 0.144869 16 C -0.269570 17 H 0.126060 18 H 0.144894 19 O -0.495646 20 O -0.495490 21 C 0.208124 22 H 0.149913 23 H 0.151115 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015524 2 C -0.029275 3 C -0.029494 4 C 0.015889 7 C 0.253130 9 C 0.253654 13 C 0.001173 16 C 0.001384 19 O -0.495646 20 O -0.495490 21 C 0.509152 APT charges: 1 1 C -0.497669 2 C -0.482207 3 C -0.482119 4 C -0.497190 5 H 0.489123 6 H 0.489315 7 C -0.354048 8 H 0.483442 9 C -0.353740 10 H 0.483180 11 H 0.466665 12 H 0.466486 13 C -0.945742 14 H 0.407385 15 H 0.558361 16 C -0.946160 17 H 0.408367 18 H 0.557858 19 O -0.333280 20 O -0.332703 21 C -0.524116 22 H 0.634422 23 H 0.304371 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.008546 2 C -0.015721 3 C -0.015455 4 C -0.007875 7 C 0.129394 9 C 0.129440 13 C 0.020003 16 C 0.020065 19 O -0.333280 20 O -0.332703 21 C 0.414677 Electronic spatial extent (au): = 1410.9257 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4385 Y= 0.0001 Z= -0.6644 Tot= 0.7960 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.6253 YY= -66.2820 ZZ= -62.7789 XY= -0.0046 XZ= -3.8727 YZ= 0.0043 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0633 YY= -1.7199 ZZ= 1.7832 XY= -0.0046 XZ= -3.8727 YZ= 0.0043 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -26.3692 YYY= 0.0001 ZZZ= -3.1564 XYY= 4.3892 XXY= 0.0171 XXZ= 2.3034 XZZ= -9.8000 YZZ= 0.0069 YYZ= -2.9578 XYZ= -0.0081 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -947.7705 YYYY= -455.1704 ZZZZ= -374.1707 XXXY= -0.0556 XXXZ= -9.5885 YYYX= 0.0246 YYYZ= 0.0092 ZZZX= -10.5828 ZZZY= 0.0168 XXYY= -266.3877 XXZZ= -239.5903 YYZZ= -133.2918 XXYZ= -0.0059 YYXZ= -2.6196 ZZXY= -0.0053 N-N= 6.586010696934D+02 E-N=-2.482271427495D+03 KE= 4.957891529155D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 158.817 0.059 173.585 16.431 -0.053 165.674 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005016896 -0.015216187 0.013691347 2 6 0.011024811 -0.001647092 -0.018294598 3 6 0.011044908 0.001668940 -0.018304362 4 6 -0.004928853 0.015250569 0.013759759 5 1 0.001488290 0.000383953 -0.000130476 6 1 0.001471420 -0.000385873 -0.000152629 7 6 0.004284650 0.014628945 0.020492625 8 1 0.000330854 -0.003911152 -0.011734235 9 6 0.004293021 -0.014673009 0.020467682 10 1 0.000355424 0.003908000 -0.011797844 11 1 -0.001635857 -0.000177223 0.003605261 12 1 -0.001652308 0.000130579 0.003607520 13 6 -0.014046889 -0.008895198 -0.000155181 14 1 0.000755762 -0.000242450 0.004955489 15 1 0.005668717 0.002522723 -0.003746735 16 6 -0.014067273 0.008945409 -0.000021304 17 1 0.000795032 0.000197419 0.004932964 18 1 0.005680890 -0.002505075 -0.003764825 19 8 0.003986433 -0.018075069 -0.000483509 20 8 0.003983427 0.018070563 -0.000438751 21 6 -0.022878935 0.000031884 -0.021291346 22 1 0.000563001 -0.000006313 0.007627909 23 1 0.008500369 -0.000004345 -0.002824761 ------------------------------------------------------------------- Cartesian Forces: Max 0.022878935 RMS 0.009300724 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015479021 RMS 0.003591451 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.04161 0.00021 0.00190 0.00242 0.00410 Eigenvalues --- 0.01345 0.01408 0.01498 0.01582 0.02299 Eigenvalues --- 0.02372 0.02528 0.02904 0.03344 0.03486 Eigenvalues --- 0.03606 0.04080 0.04375 0.04645 0.05187 Eigenvalues --- 0.05195 0.05539 0.07204 0.07279 0.07504 Eigenvalues --- 0.07652 0.07883 0.08527 0.09267 0.09516 Eigenvalues --- 0.09585 0.10108 0.10657 0.10978 0.11818 Eigenvalues --- 0.11897 0.12702 0.14579 0.18653 0.19124 Eigenvalues --- 0.23561 0.25505 0.25893 0.26150 0.28652 Eigenvalues --- 0.29813 0.29992 0.30413 0.31517 0.31912 Eigenvalues --- 0.32180 0.32741 0.33971 0.35266 0.35280 Eigenvalues --- 0.35973 0.36063 0.37418 0.38794 0.39132 Eigenvalues --- 0.41545 0.41731 0.43885 Eigenvectors required to have negative eigenvalues: R4 R8 D60 D58 D63 1 -0.55256 -0.55133 0.18629 -0.18615 0.14238 D67 R13 D3 D33 D6 1 -0.14219 0.13197 0.12194 -0.12175 0.12046 RFO step: Lambda0=4.234090654D-03 Lambda=-1.19604574D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.745 Iteration 1 RMS(Cart)= 0.03930584 RMS(Int)= 0.00049780 Iteration 2 RMS(Cart)= 0.00048932 RMS(Int)= 0.00016129 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00016129 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62381 0.01191 0.00000 -0.00460 -0.00474 2.61907 R2 2.66053 -0.01155 0.00000 0.00286 0.00257 2.66309 R3 2.05223 0.00073 0.00000 0.00194 0.00194 2.05418 R4 4.04489 0.00080 0.00000 0.18406 0.18418 4.22907 R5 2.05839 -0.00044 0.00000 -0.00079 -0.00079 2.05760 R6 2.85380 0.00359 0.00000 0.00557 0.00553 2.85933 R7 2.62341 0.01196 0.00000 -0.00442 -0.00456 2.61885 R8 4.05076 0.00080 0.00000 0.18315 0.18327 4.23403 R9 2.05827 -0.00040 0.00000 -0.00070 -0.00070 2.05757 R10 2.85357 0.00362 0.00000 0.00569 0.00565 2.85922 R11 2.05232 0.00070 0.00000 0.00189 0.00189 2.05421 R12 2.02823 0.00529 0.00000 0.00882 0.00882 2.03705 R13 2.64445 0.00248 0.00000 -0.02293 -0.02278 2.62167 R14 2.66761 -0.00892 0.00000 -0.03086 -0.03095 2.63667 R15 2.02800 0.00533 0.00000 0.00893 0.00893 2.03693 R16 2.66695 -0.00893 0.00000 -0.03070 -0.03078 2.63618 R17 2.08948 -0.00451 0.00000 -0.01016 -0.01016 2.07931 R18 2.10003 -0.00711 0.00000 -0.01745 -0.01745 2.08258 R19 2.91502 0.00338 0.00000 0.01877 0.01866 2.93368 R20 2.08937 -0.00450 0.00000 -0.01012 -0.01012 2.07925 R21 2.10007 -0.00713 0.00000 -0.01748 -0.01748 2.08259 R22 2.74573 -0.01548 0.00000 -0.04366 -0.04345 2.70228 R23 2.74603 -0.01547 0.00000 -0.04370 -0.04350 2.70253 R24 2.07331 -0.00177 0.00000 0.00231 0.00231 2.07562 R25 2.07465 -0.00408 0.00000 -0.00195 -0.00195 2.07271 A1 2.06014 -0.00031 0.00000 0.00493 0.00477 2.06491 A2 2.10990 -0.00010 0.00000 -0.00744 -0.00752 2.10239 A3 2.09708 0.00014 0.00000 -0.00221 -0.00233 2.09475 A4 1.70287 0.00254 0.00000 0.00317 0.00319 1.70606 A5 2.09642 -0.00077 0.00000 -0.00748 -0.00762 2.08880 A6 2.09398 0.00007 0.00000 0.00595 0.00610 2.10008 A7 1.71218 0.00002 0.00000 0.00298 0.00316 1.71535 A8 1.66327 0.00100 0.00000 -0.01284 -0.01300 1.65027 A9 2.01606 -0.00079 0.00000 0.00427 0.00425 2.02032 A10 1.70140 0.00254 0.00000 0.00338 0.00339 1.70479 A11 2.09665 -0.00076 0.00000 -0.00758 -0.00773 2.08892 A12 2.09493 0.00006 0.00000 0.00581 0.00596 2.10088 A13 1.71265 0.00000 0.00000 0.00307 0.00325 1.71591 A14 1.66163 0.00101 0.00000 -0.01264 -0.01280 1.64883 A15 2.01598 -0.00078 0.00000 0.00430 0.00429 2.02027 A16 2.06041 -0.00030 0.00000 0.00495 0.00480 2.06520 A17 2.09690 0.00015 0.00000 -0.00213 -0.00225 2.09466 A18 2.10984 -0.00012 0.00000 -0.00753 -0.00762 2.10223 A19 1.53493 0.00224 0.00000 0.00086 0.00002 1.53495 A20 1.88304 -0.00058 0.00000 -0.00885 -0.00864 1.87441 A21 1.77880 0.00557 0.00000 0.01664 0.01656 1.79535 A22 2.29878 -0.00320 0.00000 -0.03790 -0.03799 2.26079 A23 1.94699 0.00302 0.00000 0.03841 0.03854 1.98554 A24 1.90598 -0.00307 0.00000 -0.00132 -0.00140 1.90458 A25 1.88205 -0.00064 0.00000 -0.00885 -0.00863 1.87342 A26 1.53228 0.00227 0.00000 0.00139 0.00056 1.53284 A27 1.77917 0.00558 0.00000 0.01672 0.01664 1.79581 A28 2.29995 -0.00319 0.00000 -0.03822 -0.03830 2.26165 A29 1.90636 -0.00306 0.00000 -0.00138 -0.00146 1.90489 A30 1.94740 0.00303 0.00000 0.03841 0.03854 1.98594 A31 1.93889 -0.00149 0.00000 -0.00837 -0.00830 1.93059 A32 1.87880 0.00171 0.00000 0.00327 0.00333 1.88213 A33 1.96894 -0.00152 0.00000 -0.00036 -0.00056 1.96837 A34 1.83852 -0.00055 0.00000 -0.00061 -0.00064 1.83787 A35 1.92714 0.00172 0.00000 0.00921 0.00920 1.93635 A36 1.90601 0.00022 0.00000 -0.00330 -0.00316 1.90286 A37 1.96885 -0.00149 0.00000 -0.00026 -0.00046 1.96839 A38 1.93910 -0.00149 0.00000 -0.00837 -0.00830 1.93080 A39 1.87858 0.00168 0.00000 0.00316 0.00322 1.88180 A40 1.92732 0.00169 0.00000 0.00904 0.00903 1.93635 A41 1.90593 0.00024 0.00000 -0.00323 -0.00309 1.90283 A42 1.83851 -0.00053 0.00000 -0.00049 -0.00052 1.83800 A43 1.86976 0.00120 0.00000 -0.00280 -0.00281 1.86696 A44 1.86980 0.00119 0.00000 -0.00283 -0.00284 1.86696 A45 1.85870 0.00364 0.00000 0.01217 0.01208 1.87078 A46 1.88614 0.00076 0.00000 0.01878 0.01839 1.90454 A47 1.89755 0.00171 0.00000 0.01534 0.01503 1.91258 A48 1.88611 0.00075 0.00000 0.01879 0.01840 1.90451 A49 1.89728 0.00171 0.00000 0.01535 0.01504 1.91233 A50 2.03078 -0.00764 0.00000 -0.07379 -0.07371 1.95707 D1 -1.13678 0.00081 0.00000 -0.00649 -0.00628 -1.14306 D2 -2.95138 -0.00060 0.00000 -0.00993 -0.00988 -2.96126 D3 0.61924 0.00355 0.00000 -0.01825 -0.01821 0.60103 D4 1.81349 -0.00073 0.00000 -0.03451 -0.03435 1.77914 D5 -0.00111 -0.00214 0.00000 -0.03795 -0.03795 -0.03906 D6 -2.71368 0.00202 0.00000 -0.04627 -0.04628 -2.75996 D7 -0.00015 0.00000 0.00000 0.00012 0.00012 -0.00003 D8 2.95171 -0.00155 0.00000 -0.02825 -0.02838 2.92333 D9 -2.95188 0.00155 0.00000 0.02853 0.02865 -2.92322 D10 -0.00002 0.00001 0.00000 0.00016 0.00016 0.00014 D11 -2.95526 -0.00331 0.00000 -0.04671 -0.04665 -3.00191 D12 0.99835 -0.00062 0.00000 -0.00380 -0.00369 0.99466 D13 -1.00744 0.00050 0.00000 -0.00649 -0.00625 -1.01369 D14 -0.82566 -0.00347 0.00000 -0.05295 -0.05299 -0.87865 D15 3.12794 -0.00078 0.00000 -0.01004 -0.01002 3.11792 D16 1.12215 0.00035 0.00000 -0.01273 -0.01259 1.10957 D17 1.21202 -0.00407 0.00000 -0.05070 -0.05076 1.16126 D18 -1.11756 -0.00138 0.00000 -0.00779 -0.00779 -1.12536 D19 -3.12335 -0.00025 0.00000 -0.01048 -0.01036 -3.13371 D20 -0.59084 -0.00302 0.00000 0.01896 0.01889 -0.57195 D21 -2.76585 -0.00297 0.00000 0.01370 0.01374 -2.75211 D22 1.51287 -0.00251 0.00000 0.01690 0.01691 1.52979 D23 1.18762 0.00058 0.00000 0.01616 0.01596 1.20358 D24 -0.98739 0.00063 0.00000 0.01090 0.01081 -0.97658 D25 -2.99185 0.00109 0.00000 0.01410 0.01399 -2.97787 D26 2.96086 0.00096 0.00000 0.01383 0.01371 2.97457 D27 0.78586 0.00101 0.00000 0.00857 0.00856 0.79442 D28 -1.21861 0.00147 0.00000 0.01177 0.01174 -1.20687 D29 1.13589 -0.00078 0.00000 0.00660 0.00640 1.14229 D30 -1.81450 0.00074 0.00000 0.03456 0.03440 -1.78010 D31 2.95019 0.00061 0.00000 0.01026 0.01022 2.96040 D32 -0.00020 0.00214 0.00000 0.03822 0.03822 0.03802 D33 -0.61752 -0.00355 0.00000 0.01805 0.01801 -0.59951 D34 2.71527 -0.00202 0.00000 0.04600 0.04602 2.76129 D35 -1.00039 0.00064 0.00000 0.00381 0.00371 -0.99668 D36 2.95329 0.00332 0.00000 0.04676 0.04671 3.00000 D37 1.00561 -0.00049 0.00000 0.00646 0.00622 1.01183 D38 -3.12997 0.00079 0.00000 0.01010 0.01009 -3.11988 D39 0.82371 0.00347 0.00000 0.05305 0.05309 0.87680 D40 -1.12397 -0.00034 0.00000 0.01275 0.01260 -1.11137 D41 1.11587 0.00138 0.00000 0.00776 0.00777 1.12364 D42 -1.21364 0.00406 0.00000 0.05071 0.05077 -1.16287 D43 3.12187 0.00025 0.00000 0.01041 0.01029 3.13215 D44 2.76069 0.00298 0.00000 -0.01334 -0.01338 2.74731 D45 -1.51801 0.00251 0.00000 -0.01664 -0.01664 -1.53466 D46 0.58601 0.00301 0.00000 -0.01876 -0.01868 0.56733 D47 0.98476 -0.00063 0.00000 -0.01085 -0.01077 0.97399 D48 2.98924 -0.00110 0.00000 -0.01415 -0.01403 2.97521 D49 -1.18992 -0.00060 0.00000 -0.01627 -0.01607 -1.20599 D50 -0.78817 -0.00100 0.00000 -0.00873 -0.00873 -0.79690 D51 1.21631 -0.00147 0.00000 -0.01202 -0.01199 1.20432 D52 -2.96285 -0.00097 0.00000 -0.01415 -0.01403 -2.97688 D53 0.00124 0.00000 0.00000 -0.00002 -0.00002 0.00122 D54 1.80737 0.00091 0.00000 -0.02765 -0.02731 1.78005 D55 -1.91897 -0.00472 0.00000 -0.01442 -0.01437 -1.93334 D56 -1.80908 -0.00090 0.00000 0.02840 0.02806 -1.78102 D57 -0.00295 0.00001 0.00000 0.00077 0.00077 -0.00219 D58 2.55390 -0.00562 0.00000 0.01399 0.01371 2.56761 D59 1.92132 0.00473 0.00000 0.01432 0.01427 1.93559 D60 -2.55573 0.00564 0.00000 -0.01331 -0.01303 -2.56876 D61 0.00112 0.00001 0.00000 -0.00008 -0.00008 0.00103 D62 1.89125 0.00061 0.00000 0.01099 0.01107 1.90232 D63 -2.77717 0.00601 0.00000 0.02745 0.02753 -2.74964 D64 -0.09760 -0.00020 0.00000 0.01357 0.01348 -0.08413 D65 -1.89223 -0.00058 0.00000 -0.01088 -0.01096 -1.90319 D66 0.09582 0.00018 0.00000 -0.01344 -0.01334 0.08248 D67 2.77886 -0.00602 0.00000 -0.02793 -0.02803 2.75083 D68 0.00301 -0.00001 0.00000 -0.00013 -0.00013 0.00288 D69 2.18444 -0.00177 0.00000 -0.00437 -0.00444 2.18000 D70 -2.08498 -0.00133 0.00000 -0.00174 -0.00178 -2.08676 D71 -2.17807 0.00176 0.00000 0.00404 0.00411 -2.17396 D72 0.00336 -0.00001 0.00000 -0.00019 -0.00019 0.00317 D73 2.01712 0.00044 0.00000 0.00243 0.00247 2.01958 D74 2.09140 0.00133 0.00000 0.00151 0.00154 2.09294 D75 -2.01035 -0.00044 0.00000 -0.00273 -0.00276 -2.01312 D76 0.00341 0.00000 0.00000 -0.00010 -0.00010 0.00330 D77 0.15332 0.00084 0.00000 -0.02016 -0.02017 0.13315 D78 2.17617 0.00393 0.00000 0.01695 0.01722 2.19338 D79 -1.88821 -0.00395 0.00000 -0.05232 -0.05254 -1.94075 D80 -0.15266 -0.00083 0.00000 0.02011 0.02012 -0.13254 D81 -2.17553 -0.00393 0.00000 -0.01699 -0.01726 -2.19279 D82 1.88904 0.00397 0.00000 0.05227 0.05249 1.94153 Item Value Threshold Converged? Maximum Force 0.015479 0.000450 NO RMS Force 0.003591 0.000300 NO Maximum Displacement 0.190992 0.001800 NO RMS Displacement 0.039262 0.001200 NO Predicted change in Energy=-3.990928D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.655643 0.702580 1.486457 2 6 0 -1.030345 1.361774 0.326318 3 6 0 -1.034165 -1.362351 0.323392 4 6 0 -0.657645 -0.706665 1.484793 5 1 0 -0.177977 1.244787 2.298531 6 1 0 -0.181608 -1.252067 2.295708 7 6 0 0.672327 0.694189 -0.963469 8 1 0 0.320691 1.381075 -1.716159 9 6 0 0.672469 -0.693140 -0.964872 10 1 0 0.319598 -1.379245 -1.717601 11 1 0 -0.883732 -2.437349 0.238084 12 1 0 -0.877635 2.436678 0.243691 13 6 0 -2.098883 -0.774089 -0.576379 14 1 0 -2.000376 -1.165218 -1.600113 15 1 0 -3.077976 -1.133699 -0.220591 16 6 0 -2.098202 0.778344 -0.572982 17 1 0 -2.002592 1.173860 -1.595267 18 1 0 -3.075806 1.137220 -0.212386 19 8 0 1.789763 1.150717 -0.263700 20 8 0 1.788949 -1.151180 -0.265080 21 6 0 2.441680 -0.000705 0.278597 22 1 0 3.493574 -0.000885 -0.037542 23 1 0 2.338380 -0.001467 1.370551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385952 0.000000 3 C 2.399987 2.724129 0.000000 4 C 1.409247 2.399877 1.385836 0.000000 5 H 1.087023 2.151707 3.381035 2.168045 0.000000 6 H 2.168003 3.380979 2.151522 1.087041 2.496858 7 C 2.786703 2.237926 2.966055 3.118526 3.415673 8 H 3.416187 2.448956 3.677199 3.944857 4.047837 9 C 3.117841 2.964696 2.240551 2.787516 3.889553 10 H 3.943486 3.676022 2.449207 3.415069 4.823116 11 H 3.386682 3.802975 1.088821 2.144916 4.278044 12 H 2.144958 1.088837 3.803087 3.386641 2.476387 13 C 2.918696 2.553144 1.513031 2.515977 4.003854 14 H 3.850180 3.322316 2.161550 3.395562 4.932412 15 H 3.486206 3.274032 2.127290 2.991437 4.518093 16 C 2.515553 1.513092 2.553083 2.918029 3.485745 17 H 3.396086 2.161727 3.324375 3.851237 4.300688 18 H 2.988674 2.127096 3.271576 3.482504 3.835843 19 O 3.040376 2.888889 3.825540 3.535096 3.232008 20 O 3.532752 3.822710 2.891516 3.040637 4.022630 21 C 3.398080 3.730092 3.733308 3.399869 3.534683 22 H 4.475873 4.738679 4.741760 4.477527 4.526502 23 H 3.077871 3.781158 3.784522 3.080020 2.957422 6 7 8 9 10 6 H 0.000000 7 C 3.890932 0.000000 8 H 4.825020 1.077962 0.000000 9 C 3.416611 1.387329 2.233953 0.000000 10 H 4.046484 2.234337 2.760321 1.077896 0.000000 11 H 2.476225 3.697510 4.455341 2.628903 2.528298 12 H 4.278091 2.626002 2.528101 3.695836 4.454358 13 C 3.486157 3.159949 3.434846 2.799620 2.741834 14 H 4.300336 3.317536 3.447380 2.787560 2.332787 15 H 3.838584 4.237666 4.484612 3.848881 3.720866 16 C 4.003159 2.799177 2.742478 3.161560 3.436729 17 H 4.933639 2.790061 2.335636 3.322504 3.453386 18 H 4.513936 3.848234 3.722498 4.238634 4.486317 19 O 4.026194 1.395263 2.078672 2.267111 3.267403 20 O 3.232787 2.267152 3.267067 1.395004 2.078659 21 C 3.537836 2.270731 3.222882 2.270637 3.223106 22 H 4.529512 3.049574 3.846395 3.049228 3.846634 23 H 2.961461 2.950817 3.938308 2.950910 3.938329 11 12 13 14 15 11 H 0.000000 12 H 4.874034 0.000000 13 C 2.215035 3.531711 0.000000 14 H 2.498836 4.199263 1.100326 0.000000 15 H 2.593183 4.219555 1.102056 1.750798 0.000000 16 C 3.531777 2.215132 1.552437 2.200455 2.177164 17 H 4.201649 2.498400 2.200434 2.339084 2.893270 18 H 4.217305 2.593945 2.177148 2.895437 2.270935 19 O 4.502619 3.004356 4.350197 4.638395 5.377294 20 O 3.008427 4.499138 3.918462 4.017648 4.867160 21 C 4.122771 4.118241 4.684637 4.961604 5.656807 22 H 5.017284 5.012811 5.671311 5.829304 6.670985 23 H 4.194998 4.190121 4.906810 5.385533 5.757655 16 17 18 19 20 16 C 0.000000 17 H 1.100292 0.000000 18 H 1.102058 1.750855 0.000000 19 O 3.917983 4.019398 4.865859 0.000000 20 O 4.350610 4.642304 5.376374 2.301897 0.000000 21 C 4.684297 4.964124 5.654962 1.429984 1.430117 22 H 5.671142 5.832184 6.669528 2.068890 2.068985 23 H 4.905984 5.387161 5.754625 2.073471 2.073403 21 22 23 21 C 0.000000 22 H 1.098373 0.000000 23 H 1.096829 1.821318 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.699270 -0.702867 1.466225 2 6 0 1.040518 -1.361774 0.295647 3 6 0 1.044067 1.362351 0.293226 4 6 0 0.701128 0.706378 1.464821 5 1 0 0.245179 -1.245292 2.291570 6 1 0 0.248557 1.251563 2.289207 7 6 0 -0.698567 -0.694028 -0.944519 8 1 0 -0.368663 -1.380720 -1.707160 9 6 0 -0.698844 0.693300 -0.945605 10 1 0 -0.367801 1.379601 -1.708010 11 1 0 0.891170 2.437358 0.212520 12 1 0 0.885570 -2.436671 0.217201 13 6 0 2.082523 0.774370 -0.636908 14 1 0 1.954607 1.165720 -1.657299 15 1 0 3.071414 1.133973 -0.309327 16 6 0 2.082046 -0.778064 -0.633842 17 1 0 1.957120 -1.173359 -1.653046 18 1 0 3.069635 -1.136948 -0.301575 19 8 0 -1.795398 -1.150796 -0.213025 20 8 0 -1.794781 1.151101 -0.213909 21 6 0 -2.431538 0.000456 0.348045 22 1 0 -3.492083 0.000628 0.062270 23 1 0 -2.296895 0.000982 1.436579 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9376745 1.0404364 0.9659611 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 653.9153306808 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.04D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\EXERCISE2\endo\endo-ts2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999904 -0.000117 -0.013856 -0.000032 Ang= -1.59 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.489126057 A.U. after 13 cycles NFock= 13 Conv=0.66D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002942801 -0.004697626 0.004934249 2 6 0.004620370 -0.000724363 -0.006816036 3 6 0.004641659 0.000741382 -0.006828884 4 6 -0.002919843 0.004705743 0.004953362 5 1 0.000911626 0.000055107 -0.000290366 6 1 0.000904963 -0.000056927 -0.000295270 7 6 0.000450588 0.006631380 0.006953317 8 1 0.000136092 -0.002431793 -0.004618992 9 6 0.000417017 -0.006658125 0.006958337 10 1 0.000165111 0.002435905 -0.004648571 11 1 -0.000901166 -0.000178629 0.001925976 12 1 -0.000904782 0.000164753 0.001924465 13 6 -0.004723078 -0.002873388 0.000205717 14 1 0.000428176 -0.000040970 0.001384575 15 1 0.001479703 0.000608474 -0.001110223 16 6 -0.004733247 0.002888876 0.000243631 17 1 0.000445841 0.000025863 0.001377373 18 1 0.001481925 -0.000602883 -0.001117074 19 8 0.001790271 -0.004429507 -0.000191104 20 8 0.001784873 0.004431724 -0.000179187 21 6 -0.005964839 0.000007889 -0.006583679 22 1 0.000465819 -0.000001751 0.002489250 23 1 0.002965721 -0.000001134 -0.000670866 ------------------------------------------------------------------- Cartesian Forces: Max 0.006958337 RMS 0.003212460 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003903613 RMS 0.001174949 Search for a saddle point. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.04020 0.00021 0.00190 0.00250 0.00410 Eigenvalues --- 0.01344 0.01405 0.01498 0.01585 0.02297 Eigenvalues --- 0.02372 0.02528 0.02882 0.03275 0.03485 Eigenvalues --- 0.03606 0.04080 0.04366 0.04644 0.05186 Eigenvalues --- 0.05194 0.05490 0.07202 0.07279 0.07504 Eigenvalues --- 0.07639 0.07910 0.08526 0.09236 0.09514 Eigenvalues --- 0.09550 0.10089 0.10655 0.10976 0.11814 Eigenvalues --- 0.11890 0.12699 0.14577 0.18650 0.19103 Eigenvalues --- 0.23559 0.25518 0.25892 0.26143 0.28656 Eigenvalues --- 0.29812 0.29990 0.30414 0.31517 0.31912 Eigenvalues --- 0.32142 0.32741 0.33972 0.35266 0.35280 Eigenvalues --- 0.35973 0.36065 0.37513 0.38794 0.39131 Eigenvalues --- 0.41542 0.41747 0.43865 Eigenvectors required to have negative eigenvalues: R4 R8 D60 D58 D63 1 -0.55967 -0.55856 0.17957 -0.17939 0.14570 D67 R13 D3 D33 D6 1 -0.14562 0.12721 0.11971 -0.11953 0.11611 RFO step: Lambda0=5.948106373D-04 Lambda=-2.36621533D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03505849 RMS(Int)= 0.00048874 Iteration 2 RMS(Cart)= 0.00053805 RMS(Int)= 0.00009825 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00009825 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61907 0.00389 0.00000 -0.00463 -0.00469 2.61438 R2 2.66309 -0.00348 0.00000 0.00362 0.00351 2.66660 R3 2.05418 0.00021 0.00000 0.00082 0.00082 2.05500 R4 4.22907 0.00083 0.00000 0.11254 0.11258 4.34164 R5 2.05760 -0.00011 0.00000 -0.00006 -0.00006 2.05754 R6 2.85933 0.00121 0.00000 0.00290 0.00290 2.86223 R7 2.61885 0.00390 0.00000 -0.00439 -0.00443 2.61442 R8 4.23403 0.00083 0.00000 0.10876 0.10879 4.34282 R9 2.05757 -0.00010 0.00000 -0.00002 -0.00002 2.05755 R10 2.85922 0.00122 0.00000 0.00304 0.00303 2.86224 R11 2.05421 0.00020 0.00000 0.00078 0.00078 2.05499 R12 2.03705 0.00163 0.00000 0.00453 0.00453 2.04158 R13 2.62167 0.00190 0.00000 -0.01000 -0.00993 2.61174 R14 2.63667 -0.00146 0.00000 -0.01161 -0.01163 2.62504 R15 2.03693 0.00164 0.00000 0.00466 0.00466 2.04159 R16 2.63618 -0.00146 0.00000 -0.01118 -0.01120 2.62498 R17 2.07931 -0.00123 0.00000 -0.00383 -0.00383 2.07548 R18 2.08258 -0.00187 0.00000 -0.00630 -0.00630 2.07629 R19 2.93368 0.00108 0.00000 0.01024 0.01022 2.94390 R20 2.07925 -0.00123 0.00000 -0.00381 -0.00381 2.07544 R21 2.08259 -0.00188 0.00000 -0.00629 -0.00629 2.07630 R22 2.70228 -0.00359 0.00000 -0.01178 -0.01174 2.69054 R23 2.70253 -0.00359 0.00000 -0.01199 -0.01195 2.69058 R24 2.07562 -0.00027 0.00000 0.00265 0.00265 2.07828 R25 2.07271 -0.00095 0.00000 0.00072 0.00072 2.07343 A1 2.06491 -0.00011 0.00000 0.00326 0.00320 2.06811 A2 2.10239 -0.00008 0.00000 -0.00573 -0.00590 2.09649 A3 2.09475 0.00005 0.00000 -0.00338 -0.00357 2.09118 A4 1.70606 0.00113 0.00000 0.00208 0.00211 1.70817 A5 2.08880 -0.00032 0.00000 -0.00960 -0.00970 2.07910 A6 2.10008 -0.00010 0.00000 0.00331 0.00336 2.10345 A7 1.71535 0.00007 0.00000 0.01314 0.01323 1.72858 A8 1.65027 0.00031 0.00000 -0.00953 -0.00962 1.64065 A9 2.02032 -0.00020 0.00000 0.00411 0.00415 2.02447 A10 1.70479 0.00113 0.00000 0.00289 0.00291 1.70771 A11 2.08892 -0.00032 0.00000 -0.00978 -0.00988 2.07904 A12 2.10088 -0.00011 0.00000 0.00293 0.00299 2.10387 A13 1.71591 0.00006 0.00000 0.01320 0.01329 1.72920 A14 1.64883 0.00032 0.00000 -0.00880 -0.00888 1.63995 A15 2.02027 -0.00019 0.00000 0.00403 0.00406 2.02434 A16 2.06520 -0.00011 0.00000 0.00307 0.00301 2.06821 A17 2.09466 0.00005 0.00000 -0.00328 -0.00348 2.09118 A18 2.10223 -0.00008 0.00000 -0.00569 -0.00586 2.09637 A19 1.53495 0.00093 0.00000 0.00930 0.00892 1.54386 A20 1.87441 -0.00032 0.00000 -0.00563 -0.00556 1.86884 A21 1.79535 0.00236 0.00000 0.01191 0.01191 1.80726 A22 2.26079 -0.00151 0.00000 -0.03744 -0.03740 2.22339 A23 1.98554 0.00117 0.00000 0.02821 0.02818 2.01372 A24 1.90458 -0.00104 0.00000 0.00246 0.00234 1.90692 A25 1.87342 -0.00034 0.00000 -0.00481 -0.00473 1.86869 A26 1.53284 0.00095 0.00000 0.01083 0.01049 1.54332 A27 1.79581 0.00236 0.00000 0.01211 0.01211 1.80792 A28 2.26165 -0.00151 0.00000 -0.03824 -0.03820 2.22345 A29 1.90489 -0.00104 0.00000 0.00212 0.00198 1.90688 A30 1.98594 0.00117 0.00000 0.02793 0.02784 2.01378 A31 1.93059 -0.00058 0.00000 -0.00581 -0.00578 1.92481 A32 1.88213 0.00060 0.00000 0.00301 0.00303 1.88516 A33 1.96837 -0.00044 0.00000 0.00024 0.00016 1.96853 A34 1.83787 -0.00014 0.00000 0.00031 0.00030 1.83817 A35 1.93635 0.00055 0.00000 0.00175 0.00175 1.93810 A36 1.90286 0.00004 0.00000 0.00067 0.00070 1.90356 A37 1.96839 -0.00044 0.00000 0.00028 0.00020 1.96858 A38 1.93080 -0.00058 0.00000 -0.00583 -0.00580 1.92500 A39 1.88180 0.00060 0.00000 0.00306 0.00308 1.88488 A40 1.93635 0.00054 0.00000 0.00170 0.00170 1.93805 A41 1.90283 0.00005 0.00000 0.00065 0.00068 1.90352 A42 1.83800 -0.00013 0.00000 0.00031 0.00030 1.83829 A43 1.86696 0.00056 0.00000 -0.00234 -0.00280 1.86416 A44 1.86696 0.00056 0.00000 -0.00231 -0.00275 1.86421 A45 1.87078 0.00096 0.00000 0.00815 0.00776 1.87854 A46 1.90454 0.00032 0.00000 0.00994 0.00988 1.91442 A47 1.91258 0.00062 0.00000 0.00433 0.00437 1.91695 A48 1.90451 0.00032 0.00000 0.00998 0.00992 1.91443 A49 1.91233 0.00062 0.00000 0.00452 0.00456 1.91688 A50 1.95707 -0.00267 0.00000 -0.03496 -0.03495 1.92212 D1 -1.14306 0.00030 0.00000 -0.00330 -0.00322 -1.14628 D2 -2.96126 -0.00039 0.00000 -0.01745 -0.01739 -2.97865 D3 0.60103 0.00134 0.00000 -0.01251 -0.01250 0.58853 D4 1.77914 -0.00043 0.00000 -0.03367 -0.03361 1.74553 D5 -0.03906 -0.00112 0.00000 -0.04782 -0.04778 -0.08684 D6 -2.75996 0.00062 0.00000 -0.04288 -0.04289 -2.80284 D7 -0.00003 0.00000 0.00000 0.00045 0.00045 0.00042 D8 2.92333 -0.00073 0.00000 -0.03036 -0.03043 2.89291 D9 -2.92322 0.00074 0.00000 0.03100 0.03105 -2.89217 D10 0.00014 0.00000 0.00000 0.00018 0.00018 0.00032 D11 -3.00191 -0.00161 0.00000 -0.04043 -0.04043 -3.04234 D12 0.99466 -0.00027 0.00000 -0.00261 -0.00257 0.99209 D13 -1.01369 -0.00004 0.00000 -0.00852 -0.00834 -1.02204 D14 -0.87865 -0.00164 0.00000 -0.04661 -0.04662 -0.92527 D15 3.11792 -0.00030 0.00000 -0.00879 -0.00877 3.10915 D16 1.10957 -0.00007 0.00000 -0.01470 -0.01454 1.09502 D17 1.16126 -0.00176 0.00000 -0.04220 -0.04224 1.11901 D18 -1.12536 -0.00043 0.00000 -0.00438 -0.00439 -1.12975 D19 -3.13371 -0.00020 0.00000 -0.01029 -0.01016 3.13931 D20 -0.57195 -0.00117 0.00000 0.01298 0.01296 -0.55900 D21 -2.75211 -0.00111 0.00000 0.01505 0.01505 -2.73706 D22 1.52979 -0.00098 0.00000 0.01603 0.01603 1.54581 D23 1.20358 0.00032 0.00000 0.01024 0.01019 1.21377 D24 -0.97658 0.00039 0.00000 0.01231 0.01228 -0.96430 D25 -2.97787 0.00052 0.00000 0.01329 0.01326 -2.96461 D26 2.97457 0.00052 0.00000 0.02091 0.02090 2.99548 D27 0.79442 0.00059 0.00000 0.02298 0.02299 0.81741 D28 -1.20687 0.00072 0.00000 0.02397 0.02397 -1.18290 D29 1.14229 -0.00029 0.00000 0.00350 0.00342 1.14571 D30 -1.78010 0.00043 0.00000 0.03414 0.03408 -1.74602 D31 2.96040 0.00040 0.00000 0.01817 0.01810 2.97850 D32 0.03802 0.00112 0.00000 0.04881 0.04876 0.08678 D33 -0.59951 -0.00134 0.00000 0.01143 0.01142 -0.58809 D34 2.76129 -0.00062 0.00000 0.04207 0.04208 2.80337 D35 -0.99668 0.00028 0.00000 0.00289 0.00286 -0.99382 D36 3.00000 0.00161 0.00000 0.04078 0.04077 3.04077 D37 1.01183 0.00004 0.00000 0.00883 0.00865 1.02049 D38 -3.11988 0.00031 0.00000 0.00905 0.00903 -3.11085 D39 0.87680 0.00164 0.00000 0.04694 0.04694 0.92374 D40 -1.11137 0.00007 0.00000 0.01499 0.01483 -1.09654 D41 1.12364 0.00043 0.00000 0.00458 0.00459 1.12823 D42 -1.16287 0.00176 0.00000 0.04246 0.04250 -1.12036 D43 3.13215 0.00019 0.00000 0.01051 0.01039 -3.14065 D44 2.74731 0.00111 0.00000 -0.01346 -0.01346 2.73384 D45 -1.53466 0.00098 0.00000 -0.01447 -0.01446 -1.54912 D46 0.56733 0.00117 0.00000 -0.01145 -0.01143 0.55590 D47 0.97399 -0.00039 0.00000 -0.01204 -0.01201 0.96198 D48 2.97521 -0.00052 0.00000 -0.01305 -0.01301 2.96220 D49 -1.20599 -0.00033 0.00000 -0.01003 -0.00998 -1.21597 D50 -0.79690 -0.00059 0.00000 -0.02313 -0.02315 -0.82005 D51 1.20432 -0.00072 0.00000 -0.02414 -0.02415 1.18017 D52 -2.97688 -0.00053 0.00000 -0.02112 -0.02111 -2.99799 D53 0.00122 0.00000 0.00000 -0.00020 -0.00019 0.00103 D54 1.78005 0.00026 0.00000 -0.00842 -0.00838 1.77167 D55 -1.93334 -0.00208 0.00000 -0.01284 -0.01280 -1.94614 D56 -1.78102 -0.00025 0.00000 0.01064 0.01057 -1.77045 D57 -0.00219 0.00001 0.00000 0.00241 0.00239 0.00020 D58 2.56761 -0.00233 0.00000 -0.00200 -0.00203 2.56557 D59 1.93559 0.00208 0.00000 0.01197 0.01194 1.94753 D60 -2.56876 0.00234 0.00000 0.00375 0.00375 -2.56501 D61 0.00103 0.00000 0.00000 -0.00066 -0.00067 0.00036 D62 1.90232 0.00033 0.00000 0.03281 0.03278 1.93510 D63 -2.74964 0.00275 0.00000 0.05588 0.05610 -2.69354 D64 -0.08413 -0.00001 0.00000 0.03248 0.03237 -0.05175 D65 -1.90319 -0.00032 0.00000 -0.03264 -0.03262 -1.93580 D66 0.08248 0.00001 0.00000 -0.03141 -0.03131 0.05118 D67 2.75083 -0.00275 0.00000 -0.05742 -0.05772 2.69311 D68 0.00288 0.00000 0.00000 -0.00084 -0.00084 0.00204 D69 2.18000 -0.00068 0.00000 -0.00702 -0.00704 2.17296 D70 -2.08676 -0.00051 0.00000 -0.00531 -0.00531 -2.09208 D71 -2.17396 0.00067 0.00000 0.00530 0.00533 -2.16863 D72 0.00317 0.00000 0.00000 -0.00088 -0.00088 0.00229 D73 2.01958 0.00017 0.00000 0.00084 0.00085 2.02043 D74 2.09294 0.00051 0.00000 0.00355 0.00356 2.09650 D75 -2.01312 -0.00017 0.00000 -0.00263 -0.00265 -2.01576 D76 0.00330 0.00000 0.00000 -0.00092 -0.00092 0.00238 D77 0.13315 0.00015 0.00000 -0.05069 -0.05069 0.08246 D78 2.19338 0.00124 0.00000 -0.02900 -0.02896 2.16442 D79 -1.94075 -0.00147 0.00000 -0.06317 -0.06315 -2.00390 D80 -0.13254 -0.00015 0.00000 0.05030 0.05029 -0.08224 D81 -2.19279 -0.00123 0.00000 0.02862 0.02858 -2.16421 D82 1.94153 0.00148 0.00000 0.06265 0.06263 2.00416 Item Value Threshold Converged? Maximum Force 0.003904 0.000450 NO RMS Force 0.001175 0.000300 NO Maximum Displacement 0.217559 0.001800 NO RMS Displacement 0.035033 0.001200 NO Predicted change in Energy=-9.704982D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.705088 0.703675 1.510568 2 6 0 -1.064245 1.365571 0.350010 3 6 0 -1.066959 -1.365677 0.346461 4 6 0 -0.706748 -0.707429 1.508788 5 1 0 -0.211665 1.242776 2.315845 6 1 0 -0.214858 -1.249719 2.312856 7 6 0 0.701623 0.691407 -0.956020 8 1 0 0.339411 1.348175 -1.733604 9 6 0 0.701211 -0.690666 -0.957108 10 1 0 0.338776 -1.346044 -1.735760 11 1 0 -0.925955 -2.443418 0.282429 12 1 0 -0.920915 2.443146 0.288523 13 6 0 -2.110680 -0.776746 -0.579782 14 1 0 -1.981453 -1.169061 -1.597448 15 1 0 -3.096291 -1.136024 -0.253154 16 6 0 -2.110192 0.781097 -0.576529 17 1 0 -1.983045 1.177522 -1.592841 18 1 0 -3.094815 1.139579 -0.246047 19 8 0 1.813852 1.148701 -0.260712 20 8 0 1.812905 -1.149651 -0.262119 21 6 0 2.486481 -0.001047 0.242061 22 1 0 3.529989 -0.001255 -0.105215 23 1 0 2.453507 -0.001746 1.338776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383472 0.000000 3 C 2.401731 2.731251 0.000000 4 C 1.411106 2.401645 1.383491 0.000000 5 H 1.087458 2.146271 3.378465 2.167890 0.000000 6 H 2.167888 3.378456 2.146213 1.087456 2.492499 7 C 2.839550 2.297499 3.009308 3.164732 3.441396 8 H 3.468574 2.512369 3.697233 3.979078 4.088133 9 C 3.164062 3.008903 2.298120 2.839590 3.909445 10 H 3.978649 3.697535 2.512394 3.468147 4.839471 11 H 3.385455 3.812098 1.088811 2.136742 4.270014 12 H 2.136758 1.088804 3.812062 3.385416 2.460480 13 C 2.921797 2.559113 1.514635 2.517529 4.008663 14 H 3.846558 3.325390 2.157252 3.389200 4.925745 15 H 3.494719 3.278870 2.128489 2.999674 4.536464 16 C 2.517199 1.514626 2.559079 2.921286 3.490470 17 H 3.389521 2.157365 3.326855 3.847347 4.291838 18 H 2.997751 2.128279 3.277129 3.491955 3.858302 19 O 3.111356 2.950162 3.871670 3.595799 3.278752 20 O 3.594096 3.870276 2.951382 3.111322 4.058139 21 C 3.505974 3.806173 3.807893 3.507176 3.623212 22 H 4.587325 4.814813 4.816387 4.588423 4.626999 23 H 3.240964 3.901511 3.903675 3.242546 3.099458 6 7 8 9 10 6 H 0.000000 7 C 3.910685 0.000000 8 H 4.840465 1.080360 0.000000 9 C 3.441567 1.382073 2.211496 0.000000 10 H 4.087430 2.211528 2.694219 1.080361 0.000000 11 H 2.460327 3.742979 4.476798 2.693745 2.622378 12 H 4.270093 2.692603 2.622285 3.742147 4.476886 13 C 3.490730 3.194695 3.442316 2.838400 2.767711 14 H 4.291601 3.327411 3.426575 2.799210 2.331076 15 H 3.860050 4.272899 4.490770 3.887790 3.747254 16 C 4.008124 2.838726 2.767843 3.196078 3.444705 17 H 4.926708 2.801659 2.332968 3.331593 3.432152 18 H 4.533308 3.888170 3.748366 4.273782 4.493008 19 O 4.060952 1.389110 2.093604 2.259692 3.251979 20 O 3.279075 2.259633 3.252012 1.389079 2.093620 21 C 3.625548 2.258453 3.214586 2.258489 3.214565 22 H 4.629212 3.033695 3.827845 3.033644 3.827659 23 H 3.102650 2.969116 3.966258 2.969215 3.966358 11 12 13 14 15 11 H 0.000000 12 H 4.886571 0.000000 13 C 2.219184 3.540790 0.000000 14 H 2.504396 4.210661 1.098297 0.000000 15 H 2.589689 4.223284 1.098724 1.746734 0.000000 16 C 3.540865 2.219257 1.557846 2.204986 2.179980 17 H 4.212516 2.503887 2.204936 2.346588 2.895957 18 H 4.221506 2.590539 2.179954 2.897529 2.275614 19 O 4.550260 3.075094 4.383047 4.643622 5.415674 20 O 3.077616 4.548096 3.954047 4.022516 4.909223 21 C 4.196609 4.193637 4.734028 4.970963 5.718457 22 H 5.096063 5.093199 5.713470 5.828080 6.724371 23 H 4.300976 4.297354 5.011316 5.445448 5.883968 16 17 18 19 20 16 C 0.000000 17 H 1.098275 0.000000 18 H 1.098731 1.746804 0.000000 19 O 3.953859 4.023907 4.908698 0.000000 20 O 4.383758 4.647128 5.415400 2.298352 0.000000 21 C 4.734052 4.973184 5.717529 1.423773 1.423795 22 H 5.713655 5.830617 6.723791 2.071643 2.071668 23 H 5.010847 5.446838 5.882020 2.071484 2.071454 21 22 23 21 C 0.000000 22 H 1.099777 0.000000 23 H 1.097210 1.801089 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.771286 -0.704548 1.472191 2 6 0 1.078891 -1.365484 0.296377 3 6 0 1.080594 1.365766 0.294718 4 6 0 0.772426 0.706558 1.471376 5 1 0 0.314186 -1.244398 2.298137 6 1 0 0.316465 1.248100 2.296841 7 6 0 -0.743303 -0.690987 -0.929658 8 1 0 -0.415685 -1.347070 -1.723004 9 6 0 -0.743371 0.691086 -0.929747 10 1 0 -0.415986 1.347150 -1.723207 11 1 0 0.936556 2.443505 0.237787 12 1 0 0.933315 -2.443064 0.240507 13 6 0 2.082447 0.777862 -0.677278 14 1 0 1.908147 1.170865 -1.687933 15 1 0 3.081445 1.137243 -0.394364 16 6 0 2.082589 -0.779983 -0.675152 17 1 0 1.910674 -1.175720 -1.685125 18 1 0 3.080996 -1.138364 -0.388871 19 8 0 -1.823500 -1.149165 -0.186103 20 8 0 -1.823333 1.149188 -0.185862 21 6 0 -2.473557 -0.000010 0.346815 22 1 0 -3.531423 0.000089 0.046101 23 1 0 -2.392038 -0.000090 1.440993 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9282024 1.0116673 0.9432053 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.1581542165 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.10D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\EXERCISE2\endo\endo-ts2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999963 -0.000259 -0.008547 -0.000109 Ang= -0.98 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490149163 A.U. after 13 cycles NFock= 13 Conv=0.42D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000390739 -0.000465421 0.000606325 2 6 0.000542392 0.000006916 -0.000948790 3 6 0.000538327 0.000012977 -0.000926876 4 6 -0.000397488 0.000452673 0.000585332 5 1 -0.000033170 -0.000000496 0.000053241 6 1 -0.000030107 0.000000380 0.000052925 7 6 -0.000683584 0.001221917 0.000503154 8 1 0.000240109 -0.000254618 -0.000526896 9 6 -0.000657463 -0.001230792 0.000476835 10 1 0.000238134 0.000254075 -0.000520228 11 1 -0.000214223 -0.000044980 0.000256523 12 1 -0.000224958 0.000047645 0.000263663 13 6 -0.000494108 -0.000110772 0.000201799 14 1 0.000087059 0.000019164 0.000022654 15 1 -0.000050086 -0.000020987 -0.000071123 16 6 -0.000509236 0.000107820 0.000204128 17 1 0.000093969 -0.000019978 0.000022982 18 1 -0.000050275 0.000022998 -0.000079217 19 8 0.000636597 -0.000158802 0.000094835 20 8 0.000611241 0.000155361 0.000095029 21 6 0.000492477 0.000003595 0.000083505 22 1 0.000063344 0.000001104 -0.000241206 23 1 0.000191789 0.000000221 -0.000208594 ------------------------------------------------------------------- Cartesian Forces: Max 0.001230792 RMS 0.000400964 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000851683 RMS 0.000235609 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.03882 0.00022 0.00190 0.00245 0.00410 Eigenvalues --- 0.01344 0.01428 0.01498 0.01597 0.02297 Eigenvalues --- 0.02371 0.02528 0.02839 0.03204 0.03484 Eigenvalues --- 0.03606 0.04080 0.04360 0.04643 0.05186 Eigenvalues --- 0.05193 0.05464 0.07198 0.07242 0.07504 Eigenvalues --- 0.07569 0.07930 0.08525 0.09196 0.09510 Eigenvalues --- 0.09512 0.10062 0.10655 0.10971 0.11803 Eigenvalues --- 0.11867 0.12691 0.14571 0.18643 0.19025 Eigenvalues --- 0.23549 0.25512 0.25891 0.26124 0.28656 Eigenvalues --- 0.29805 0.29978 0.30414 0.31516 0.31910 Eigenvalues --- 0.32090 0.32739 0.33969 0.35266 0.35280 Eigenvalues --- 0.35972 0.36063 0.37505 0.38794 0.39116 Eigenvalues --- 0.41537 0.41742 0.43850 Eigenvectors required to have negative eigenvalues: R4 R8 D60 D58 D67 1 -0.56229 -0.56207 0.17475 -0.17423 -0.15447 D63 R13 D33 D3 D46 1 0.15408 0.12450 -0.11767 0.11759 0.11204 RFO step: Lambda0=7.458189583D-06 Lambda=-1.89081014D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02396045 RMS(Int)= 0.00047474 Iteration 2 RMS(Cart)= 0.00056906 RMS(Int)= 0.00011880 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00011880 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61438 0.00052 0.00000 -0.00029 -0.00031 2.61408 R2 2.66660 -0.00030 0.00000 0.00077 0.00072 2.66733 R3 2.05500 0.00002 0.00000 0.00000 0.00000 2.05500 R4 4.34164 0.00050 0.00000 0.02075 0.02074 4.36239 R5 2.05754 0.00000 0.00000 0.00015 0.00015 2.05769 R6 2.86223 0.00019 0.00000 0.00066 0.00069 2.86292 R7 2.61442 0.00050 0.00000 -0.00046 -0.00048 2.61394 R8 4.34282 0.00050 0.00000 0.02197 0.02197 4.36478 R9 2.05755 0.00000 0.00000 0.00013 0.00013 2.05768 R10 2.86224 0.00018 0.00000 0.00061 0.00064 2.86288 R11 2.05499 0.00003 0.00000 0.00002 0.00002 2.05501 R12 2.04158 0.00014 0.00000 0.00090 0.00090 2.04249 R13 2.61174 0.00085 0.00000 0.00045 0.00045 2.61219 R14 2.62504 0.00073 0.00000 0.00083 0.00083 2.62587 R15 2.04159 0.00014 0.00000 0.00086 0.00086 2.04244 R16 2.62498 0.00071 0.00000 0.00067 0.00067 2.62565 R17 2.07548 -0.00002 0.00000 0.00004 0.00004 2.07552 R18 2.07629 0.00003 0.00000 0.00014 0.00014 2.07643 R19 2.94390 0.00000 0.00000 0.00065 0.00072 2.94462 R20 2.07544 -0.00002 0.00000 0.00007 0.00007 2.07551 R21 2.07630 0.00003 0.00000 0.00011 0.00011 2.07641 R22 2.69054 0.00007 0.00000 -0.00005 -0.00007 2.69047 R23 2.69058 0.00008 0.00000 0.00002 0.00000 2.69058 R24 2.07828 0.00014 0.00000 0.00205 0.00205 2.08033 R25 2.07343 -0.00021 0.00000 -0.00029 -0.00029 2.07314 A1 2.06811 -0.00001 0.00000 0.00064 0.00066 2.06877 A2 2.09649 0.00003 0.00000 0.00032 0.00031 2.09680 A3 2.09118 -0.00003 0.00000 -0.00046 -0.00047 2.09071 A4 1.70817 0.00034 0.00000 -0.00020 -0.00017 1.70800 A5 2.07910 -0.00001 0.00000 -0.00182 -0.00186 2.07724 A6 2.10345 -0.00013 0.00000 0.00033 0.00032 2.10377 A7 1.72858 -0.00001 0.00000 0.00587 0.00588 1.73445 A8 1.64065 -0.00002 0.00000 -0.00114 -0.00118 1.63947 A9 2.02447 0.00000 0.00000 -0.00032 -0.00028 2.02418 A10 1.70771 0.00034 0.00000 -0.00028 -0.00025 1.70745 A11 2.07904 -0.00001 0.00000 -0.00168 -0.00171 2.07733 A12 2.10387 -0.00012 0.00000 0.00012 0.00011 2.10398 A13 1.72920 -0.00002 0.00000 0.00546 0.00547 1.73466 A14 1.63995 -0.00002 0.00000 -0.00090 -0.00094 1.63901 A15 2.02434 0.00000 0.00000 -0.00015 -0.00011 2.02422 A16 2.06821 0.00000 0.00000 0.00067 0.00069 2.06890 A17 2.09118 -0.00003 0.00000 -0.00048 -0.00049 2.09069 A18 2.09637 0.00003 0.00000 0.00038 0.00037 2.09674 A19 1.54386 -0.00001 0.00000 0.00370 0.00367 1.54753 A20 1.86884 -0.00012 0.00000 -0.00095 -0.00094 1.86790 A21 1.80726 0.00079 0.00000 0.00174 0.00187 1.80913 A22 2.22339 -0.00006 0.00000 -0.00614 -0.00608 2.21731 A23 2.01372 0.00005 0.00000 0.00353 0.00364 2.01735 A24 1.90692 -0.00029 0.00000 0.00020 -0.00001 1.90692 A25 1.86869 -0.00012 0.00000 -0.00136 -0.00135 1.86734 A26 1.54332 -0.00001 0.00000 0.00345 0.00342 1.54674 A27 1.80792 0.00078 0.00000 0.00127 0.00140 1.80931 A28 2.22345 -0.00006 0.00000 -0.00581 -0.00575 2.21770 A29 1.90688 -0.00029 0.00000 0.00039 0.00018 1.90706 A30 2.01378 0.00004 0.00000 0.00364 0.00375 2.01753 A31 1.92481 -0.00007 0.00000 -0.00127 -0.00127 1.92354 A32 1.88516 0.00006 0.00000 0.00069 0.00070 1.88586 A33 1.96853 0.00001 0.00000 0.00048 0.00046 1.96900 A34 1.83817 0.00000 0.00000 -0.00001 -0.00001 1.83816 A35 1.93810 0.00002 0.00000 -0.00107 -0.00106 1.93704 A36 1.90356 -0.00002 0.00000 0.00124 0.00124 1.90479 A37 1.96858 0.00000 0.00000 0.00039 0.00037 1.96896 A38 1.92500 -0.00007 0.00000 -0.00145 -0.00145 1.92355 A39 1.88488 0.00007 0.00000 0.00095 0.00095 1.88583 A40 1.93805 0.00002 0.00000 -0.00105 -0.00104 1.93701 A41 1.90352 -0.00002 0.00000 0.00131 0.00130 1.90482 A42 1.83829 0.00000 0.00000 -0.00006 -0.00006 1.83823 A43 1.86416 0.00037 0.00000 0.00227 0.00146 1.86562 A44 1.86421 0.00037 0.00000 0.00221 0.00139 1.86560 A45 1.87854 -0.00015 0.00000 0.00154 0.00090 1.87945 A46 1.91442 -0.00002 0.00000 0.00094 0.00110 1.91552 A47 1.91695 0.00009 0.00000 -0.00178 -0.00162 1.91534 A48 1.91443 -0.00002 0.00000 0.00092 0.00107 1.91550 A49 1.91688 0.00009 0.00000 -0.00182 -0.00165 1.91523 A50 1.92212 0.00001 0.00000 0.00022 0.00021 1.92233 D1 -1.14628 0.00008 0.00000 -0.00114 -0.00110 -1.14738 D2 -2.97865 -0.00011 0.00000 -0.00742 -0.00740 -2.98604 D3 0.58853 0.00024 0.00000 -0.00254 -0.00253 0.58600 D4 1.74553 0.00005 0.00000 0.00104 0.00106 1.74659 D5 -0.08684 -0.00014 0.00000 -0.00524 -0.00523 -0.09207 D6 -2.80284 0.00020 0.00000 -0.00036 -0.00037 -2.80321 D7 0.00042 0.00000 0.00000 -0.00051 -0.00051 -0.00009 D8 2.89291 -0.00002 0.00000 0.00209 0.00207 2.89498 D9 -2.89217 0.00002 0.00000 -0.00280 -0.00278 -2.89495 D10 0.00032 0.00000 0.00000 -0.00020 -0.00020 0.00012 D11 -3.04234 -0.00020 0.00000 -0.00507 -0.00505 -3.04739 D12 0.99209 -0.00011 0.00000 0.00031 0.00027 0.99235 D13 -1.02204 -0.00009 0.00000 -0.00033 -0.00018 -1.02222 D14 -0.92527 -0.00012 0.00000 -0.00551 -0.00551 -0.93078 D15 3.10915 -0.00003 0.00000 -0.00013 -0.00019 3.10896 D16 1.09502 -0.00001 0.00000 -0.00077 -0.00064 1.09438 D17 1.11901 -0.00012 0.00000 -0.00514 -0.00511 1.11390 D18 -1.12975 -0.00003 0.00000 0.00023 0.00021 -1.12954 D19 3.13931 -0.00001 0.00000 -0.00040 -0.00024 3.13907 D20 -0.55900 -0.00022 0.00000 0.00343 0.00343 -0.55556 D21 -2.73706 -0.00020 0.00000 0.00564 0.00564 -2.73142 D22 1.54581 -0.00020 0.00000 0.00595 0.00595 1.55176 D23 1.21377 0.00014 0.00000 0.00255 0.00257 1.21633 D24 -0.96430 0.00016 0.00000 0.00477 0.00477 -0.95952 D25 -2.96461 0.00016 0.00000 0.00508 0.00508 -2.95953 D26 2.99548 0.00012 0.00000 0.00852 0.00853 3.00400 D27 0.81741 0.00014 0.00000 0.01073 0.01073 0.82815 D28 -1.18290 0.00014 0.00000 0.01104 0.01104 -1.17186 D29 1.14571 -0.00008 0.00000 0.00144 0.00140 1.14711 D30 -1.74602 -0.00005 0.00000 -0.00104 -0.00106 -1.74708 D31 2.97850 0.00011 0.00000 0.00722 0.00720 2.98571 D32 0.08678 0.00014 0.00000 0.00474 0.00474 0.09151 D33 -0.58809 -0.00023 0.00000 0.00265 0.00265 -0.58544 D34 2.80337 -0.00020 0.00000 0.00017 0.00018 2.80355 D35 -0.99382 0.00011 0.00000 0.00069 0.00073 -0.99309 D36 3.04077 0.00020 0.00000 0.00590 0.00589 3.04666 D37 1.02049 0.00009 0.00000 0.00115 0.00101 1.02149 D38 -3.11085 0.00003 0.00000 0.00111 0.00117 -3.10968 D39 0.92374 0.00012 0.00000 0.00632 0.00632 0.93006 D40 -1.09654 0.00001 0.00000 0.00157 0.00145 -1.09510 D41 1.12823 0.00003 0.00000 0.00059 0.00061 1.12884 D42 -1.12036 0.00012 0.00000 0.00579 0.00577 -1.11460 D43 -3.14065 0.00001 0.00000 0.00104 0.00089 -3.13976 D44 2.73384 0.00020 0.00000 -0.00367 -0.00367 2.73017 D45 -1.54912 0.00020 0.00000 -0.00396 -0.00396 -1.55308 D46 0.55590 0.00022 0.00000 -0.00164 -0.00165 0.55425 D47 0.96198 -0.00017 0.00000 -0.00281 -0.00281 0.95916 D48 2.96220 -0.00016 0.00000 -0.00310 -0.00310 2.95909 D49 -1.21597 -0.00014 0.00000 -0.00077 -0.00079 -1.21676 D50 -0.82005 -0.00013 0.00000 -0.00846 -0.00847 -0.82852 D51 1.18017 -0.00013 0.00000 -0.00876 -0.00876 1.17141 D52 -2.99799 -0.00011 0.00000 -0.00643 -0.00644 -3.00444 D53 0.00103 0.00000 0.00000 -0.00060 -0.00060 0.00043 D54 1.77167 -0.00014 0.00000 0.00017 0.00016 1.77184 D55 -1.94614 -0.00071 0.00000 -0.00158 -0.00162 -1.94776 D56 -1.77045 0.00013 0.00000 -0.00190 -0.00189 -1.77233 D57 0.00020 0.00000 0.00000 -0.00113 -0.00113 -0.00093 D58 2.56557 -0.00058 0.00000 -0.00288 -0.00291 2.56266 D59 1.94753 0.00071 0.00000 0.00105 0.00110 1.94862 D60 -2.56501 0.00058 0.00000 0.00182 0.00186 -2.56315 D61 0.00036 0.00000 0.00000 0.00007 0.00007 0.00043 D62 1.93510 0.00018 0.00000 0.04175 0.04173 1.97683 D63 -2.69354 0.00058 0.00000 0.04784 0.04790 -2.64564 D64 -0.05175 0.00005 0.00000 0.04189 0.04189 -0.00986 D65 -1.93580 -0.00019 0.00000 -0.04123 -0.04122 -1.97702 D66 0.05118 -0.00006 0.00000 -0.04200 -0.04200 0.00918 D67 2.69311 -0.00058 0.00000 -0.04684 -0.04689 2.64623 D68 0.00204 0.00000 0.00000 -0.00125 -0.00125 0.00079 D69 2.17296 -0.00007 0.00000 -0.00369 -0.00368 2.16928 D70 -2.09208 -0.00007 0.00000 -0.00359 -0.00358 -2.09566 D71 -2.16863 0.00007 0.00000 0.00089 0.00089 -2.16774 D72 0.00229 0.00000 0.00000 -0.00154 -0.00154 0.00074 D73 2.02043 0.00000 0.00000 -0.00144 -0.00144 2.01899 D74 2.09650 0.00007 0.00000 0.00078 0.00078 2.09728 D75 -2.01576 0.00000 0.00000 -0.00166 -0.00166 -2.01742 D76 0.00238 0.00000 0.00000 -0.00156 -0.00156 0.00083 D77 0.08246 -0.00009 0.00000 -0.06711 -0.06710 0.01536 D78 2.16442 -0.00022 0.00000 -0.06456 -0.06466 2.09977 D79 -2.00390 -0.00016 0.00000 -0.06482 -0.06473 -2.06863 D80 -0.08224 0.00009 0.00000 0.06715 0.06714 -0.01510 D81 -2.16421 0.00022 0.00000 0.06459 0.06468 -2.09952 D82 2.00416 0.00017 0.00000 0.06489 0.06479 2.06895 Item Value Threshold Converged? Maximum Force 0.000852 0.000450 NO RMS Force 0.000236 0.000300 YES Maximum Displacement 0.178889 0.001800 NO RMS Displacement 0.023918 0.001200 NO Predicted change in Energy=-9.456037D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.728407 0.703858 1.518840 2 6 0 -1.078017 1.366429 0.355949 3 6 0 -1.080473 -1.366638 0.352516 4 6 0 -0.729642 -0.707629 1.516978 5 1 0 -0.243499 1.242617 2.329501 6 1 0 -0.245769 -1.249357 2.326286 7 6 0 0.708560 0.691921 -0.941064 8 1 0 0.352509 1.344141 -1.725949 9 6 0 0.708253 -0.690391 -0.942884 10 1 0 0.351295 -1.340703 -1.728908 11 1 0 -0.944100 -2.445380 0.294412 12 1 0 -0.940056 2.445126 0.300769 13 6 0 -2.115012 -0.777106 -0.584136 14 1 0 -1.973828 -1.168941 -1.600420 15 1 0 -3.104143 -1.137193 -0.268990 16 6 0 -2.114050 0.781119 -0.581731 17 1 0 -1.973136 1.175885 -1.596915 18 1 0 -3.102457 1.141476 -0.264660 19 8 0 1.816015 1.149058 -0.237202 20 8 0 1.815052 -1.150022 -0.239845 21 6 0 2.517517 -0.001270 0.222868 22 1 0 3.540063 -0.001233 -0.184933 23 1 0 2.548171 -0.002601 1.319497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383309 0.000000 3 C 2.402336 2.733071 0.000000 4 C 1.411489 2.402306 1.383238 0.000000 5 H 1.087459 2.146313 3.378936 2.167945 0.000000 6 H 2.167939 3.378935 2.146219 1.087466 2.491977 7 C 2.848885 2.308476 3.018552 3.173191 3.450548 8 H 3.479512 2.526104 3.704292 3.987153 4.100270 9 C 3.173013 3.017985 2.309744 2.849345 3.918017 10 H 3.986710 3.703799 2.526452 3.479222 4.847474 11 H 3.385771 3.814657 1.088879 2.135518 4.270099 12 H 2.135534 1.088882 3.814701 3.385750 2.459059 13 C 2.922060 2.560051 1.514971 2.517689 4.008880 14 H 3.845547 3.325351 2.156647 3.388064 4.924827 15 H 3.497131 3.280832 2.129355 3.002076 4.538604 16 C 2.517613 1.514991 2.560071 2.921907 3.491019 17 H 3.388228 2.156669 3.325891 3.845807 4.291018 18 H 3.001415 2.129346 3.280238 3.496237 3.861805 19 O 3.123455 2.962178 3.881512 3.606218 3.292160 20 O 3.605417 3.880380 2.963424 3.123717 4.069876 21 C 3.565497 3.849179 3.850529 3.566189 3.688952 22 H 4.649713 4.846619 4.847941 4.650363 4.710083 23 H 3.357795 3.993984 3.995335 3.358589 3.219332 6 7 8 9 10 6 H 0.000000 7 C 3.918531 0.000000 8 H 4.848173 1.080837 0.000000 9 C 3.451098 1.382312 2.208860 0.000000 10 H 4.099931 2.209048 2.684846 1.080814 0.000000 11 H 2.458994 3.755042 4.485925 2.709457 2.644273 12 H 4.270124 2.708101 2.643952 3.754339 4.485497 13 C 3.491081 3.202810 3.448490 2.847287 2.776836 14 H 4.290883 3.330579 3.426832 2.802663 2.334997 15 H 3.862427 4.281827 4.497576 3.897195 3.756705 16 C 4.008725 2.846788 2.776715 3.203306 3.449068 17 H 4.925150 2.802829 2.335291 3.331754 3.428355 18 H 4.537593 3.896597 3.756758 4.282200 4.498182 19 O 4.071218 1.389552 2.096730 2.260242 3.251077 20 O 3.292701 2.260263 3.250906 1.389435 2.096725 21 C 3.690235 2.259995 3.208626 2.259934 3.208742 22 H 4.711322 3.011579 3.787514 3.011408 3.787648 23 H 3.220889 2.996109 3.988658 2.996118 3.988678 11 12 13 14 15 11 H 0.000000 12 H 4.890512 0.000000 13 C 2.219464 3.542084 0.000000 14 H 2.505997 4.212444 1.098317 0.000000 15 H 2.587385 4.223850 1.098799 1.746804 0.000000 16 C 3.542133 2.219457 1.558227 2.204568 2.181286 17 H 4.213026 2.505880 2.204546 2.344828 2.897048 18 H 4.223340 2.587507 2.181300 2.897600 2.278673 19 O 4.562985 3.092754 4.391292 4.646976 5.425486 20 O 3.094560 4.561576 3.962702 4.025809 4.919298 21 C 4.238110 4.236240 4.765868 4.985981 5.756327 22 H 5.129458 5.127577 5.721994 5.811208 6.741138 23 H 4.383368 4.381427 5.095974 5.507698 5.979903 16 17 18 19 20 16 C 0.000000 17 H 1.098314 0.000000 18 H 1.098790 1.746841 0.000000 19 O 3.962258 4.025817 4.918554 0.000000 20 O 4.391360 4.647779 5.425263 2.299082 0.000000 21 C 4.765598 4.986308 5.755663 1.423737 1.423794 22 H 5.721758 5.811597 6.740565 2.073221 2.073256 23 H 5.095605 5.507858 5.978968 2.070190 2.070165 21 22 23 21 C 0.000000 22 H 1.100864 0.000000 23 H 1.097058 1.801988 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.795007 -0.704937 1.472564 2 6 0 1.091205 -1.366397 0.294310 3 6 0 1.092712 1.366673 0.293149 4 6 0 0.795748 0.706552 1.471877 5 1 0 0.347876 -1.244548 2.304105 6 1 0 0.349276 1.247427 2.302959 7 6 0 -0.753071 -0.691364 -0.918966 8 1 0 -0.433138 -1.342795 -1.719896 9 6 0 -0.753247 0.690948 -0.919594 10 1 0 -0.432836 1.342051 -1.720569 11 1 0 0.953510 2.445419 0.242287 12 1 0 0.951173 -2.445091 0.244566 13 6 0 2.083456 0.778283 -0.690396 14 1 0 1.895781 1.170942 -1.698809 15 1 0 3.085873 1.138425 -0.420549 16 6 0 2.083055 -0.779944 -0.689306 17 1 0 1.895928 -1.173886 -1.697317 18 1 0 3.085045 -1.140247 -0.418130 19 8 0 -1.827010 -1.149468 -0.165540 20 8 0 -1.826833 1.149614 -0.166223 21 6 0 -2.507047 0.000236 0.327163 22 1 0 -3.547190 0.000212 -0.033398 23 1 0 -2.487465 0.000618 1.424047 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9294003 1.0021372 0.9342904 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 648.8485977355 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.11D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\EXERCISE2\endo\endo-ts2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000030 -0.002197 0.000000 Ang= -0.25 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490276629 A.U. after 12 cycles NFock= 12 Conv=0.53D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000118342 0.000070582 -0.000110606 2 6 -0.000056369 0.000022634 0.000104803 3 6 -0.000049777 -0.000022831 0.000075387 4 6 -0.000108813 -0.000061414 -0.000086783 5 1 0.000004050 0.000016960 -0.000025653 6 1 0.000006046 -0.000015131 -0.000027312 7 6 0.000108035 -0.000198152 -0.000094491 8 1 -0.000053158 0.000074192 0.000109341 9 6 0.000074067 0.000195665 -0.000079842 10 1 -0.000042050 -0.000071173 0.000100175 11 1 0.000000235 0.000011876 -0.000033083 12 1 0.000004901 -0.000013634 -0.000036522 13 6 0.000064693 0.000077129 -0.000035062 14 1 -0.000023888 0.000014221 0.000008908 15 1 0.000042393 0.000016022 0.000015310 16 6 0.000073411 -0.000082639 -0.000036900 17 1 -0.000025801 -0.000015897 0.000010272 18 1 0.000041387 -0.000015102 0.000017775 19 8 -0.000057854 -0.000159189 0.000186297 20 8 -0.000051829 0.000158102 0.000189656 21 6 0.000013611 -0.000001874 0.000306184 22 1 -0.000007521 -0.000000516 -0.000181012 23 1 0.000162573 0.000000170 -0.000376841 ------------------------------------------------------------------- Cartesian Forces: Max 0.000376841 RMS 0.000099509 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000371752 RMS 0.000069819 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.03891 0.00022 0.00084 0.00190 0.00410 Eigenvalues --- 0.01344 0.01440 0.01498 0.01598 0.02301 Eigenvalues --- 0.02371 0.02528 0.02830 0.03216 0.03484 Eigenvalues --- 0.03606 0.04080 0.04362 0.04642 0.05184 Eigenvalues --- 0.05191 0.05474 0.07197 0.07207 0.07503 Eigenvalues --- 0.07549 0.07932 0.08524 0.09189 0.09504 Eigenvalues --- 0.09511 0.10051 0.10654 0.10968 0.11804 Eigenvalues --- 0.11870 0.12686 0.14569 0.18639 0.19002 Eigenvalues --- 0.23518 0.25511 0.25891 0.26093 0.28656 Eigenvalues --- 0.29779 0.29949 0.30413 0.31516 0.31909 Eigenvalues --- 0.32078 0.32721 0.33950 0.35265 0.35279 Eigenvalues --- 0.35972 0.36063 0.37483 0.38794 0.39113 Eigenvalues --- 0.41535 0.41727 0.43840 Eigenvectors required to have negative eigenvalues: R4 R8 D60 D58 D67 1 -0.56212 -0.56174 0.17450 -0.17403 -0.15287 D63 R13 D33 D3 D46 1 0.15257 0.12460 -0.11763 0.11759 0.11198 RFO step: Lambda0=2.176392930D-07 Lambda=-1.56730460D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03946656 RMS(Int)= 0.00176132 Iteration 2 RMS(Cart)= 0.00212389 RMS(Int)= 0.00049914 Iteration 3 RMS(Cart)= 0.00000119 RMS(Int)= 0.00049913 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00049913 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61408 -0.00016 0.00000 -0.00034 -0.00042 2.61366 R2 2.66733 0.00005 0.00000 -0.00019 -0.00035 2.66698 R3 2.05500 -0.00001 0.00000 -0.00031 -0.00031 2.05469 R4 4.36239 0.00003 0.00000 0.00241 0.00237 4.36476 R5 2.05769 -0.00001 0.00000 0.00007 0.00007 2.05776 R6 2.86292 -0.00005 0.00000 -0.00029 -0.00018 2.86274 R7 2.61394 -0.00014 0.00000 0.00031 0.00024 2.61418 R8 4.36478 0.00002 0.00000 -0.00828 -0.00832 4.35646 R9 2.05768 -0.00001 0.00000 0.00011 0.00011 2.05779 R10 2.86288 -0.00005 0.00000 0.00001 0.00013 2.86301 R11 2.05501 -0.00001 0.00000 -0.00037 -0.00037 2.05464 R12 2.04249 -0.00002 0.00000 0.00044 0.00044 2.04293 R13 2.61219 -0.00010 0.00000 -0.00001 -0.00003 2.61216 R14 2.62587 0.00005 0.00000 -0.00059 -0.00057 2.62530 R15 2.04244 -0.00002 0.00000 0.00066 0.00066 2.04311 R16 2.62565 0.00005 0.00000 0.00064 0.00070 2.62635 R17 2.07552 -0.00002 0.00000 0.00007 0.00007 2.07559 R18 2.07643 -0.00004 0.00000 -0.00022 -0.00022 2.07621 R19 2.94462 -0.00011 0.00000 -0.00089 -0.00059 2.94403 R20 2.07551 -0.00002 0.00000 0.00009 0.00009 2.07561 R21 2.07641 -0.00004 0.00000 -0.00013 -0.00013 2.07629 R22 2.69047 -0.00011 0.00000 -0.00237 -0.00247 2.68800 R23 2.69058 -0.00012 0.00000 -0.00305 -0.00313 2.68745 R24 2.08033 0.00006 0.00000 0.00402 0.00402 2.08435 R25 2.07314 -0.00037 0.00000 -0.00253 -0.00253 2.07061 A1 2.06877 0.00001 0.00000 0.00016 0.00025 2.06901 A2 2.09680 -0.00003 0.00000 0.00027 0.00023 2.09702 A3 2.09071 0.00002 0.00000 0.00041 0.00035 2.09106 A4 1.70800 0.00006 0.00000 -0.00418 -0.00406 1.70395 A5 2.07724 0.00002 0.00000 0.00012 0.00002 2.07726 A6 2.10377 -0.00002 0.00000 0.00121 0.00118 2.10495 A7 1.73445 0.00000 0.00000 0.00181 0.00184 1.73629 A8 1.63947 -0.00007 0.00000 0.00114 0.00097 1.64044 A9 2.02418 0.00001 0.00000 -0.00075 -0.00060 2.02358 A10 1.70745 0.00006 0.00000 -0.00175 -0.00163 1.70582 A11 2.07733 0.00002 0.00000 -0.00028 -0.00039 2.07694 A12 2.10398 -0.00002 0.00000 0.00016 0.00012 2.10411 A13 1.73466 0.00000 0.00000 0.00155 0.00158 1.73625 A14 1.63901 -0.00006 0.00000 0.00318 0.00302 1.64202 A15 2.02422 0.00000 0.00000 -0.00107 -0.00093 2.02329 A16 2.06890 0.00000 0.00000 -0.00048 -0.00040 2.06850 A17 2.09069 0.00002 0.00000 0.00054 0.00048 2.09117 A18 2.09674 -0.00003 0.00000 0.00052 0.00048 2.09722 A19 1.54753 -0.00014 0.00000 -0.00285 -0.00296 1.54458 A20 1.86790 0.00000 0.00000 -0.00124 -0.00121 1.86669 A21 1.80913 0.00017 0.00000 -0.00682 -0.00629 1.80284 A22 2.21731 0.00009 0.00000 0.00182 0.00205 2.21936 A23 2.01735 -0.00004 0.00000 0.00454 0.00500 2.02235 A24 1.90692 -0.00005 0.00000 -0.00028 -0.00119 1.90573 A25 1.86734 0.00000 0.00000 0.00143 0.00145 1.86879 A26 1.54674 -0.00014 0.00000 0.00085 0.00073 1.54747 A27 1.80931 0.00018 0.00000 -0.00680 -0.00626 1.80305 A28 2.21770 0.00009 0.00000 -0.00010 0.00015 2.21785 A29 1.90706 -0.00006 0.00000 -0.00115 -0.00203 1.90503 A30 2.01753 -0.00004 0.00000 0.00356 0.00403 2.02157 A31 1.92354 0.00002 0.00000 -0.00020 -0.00019 1.92336 A32 1.88586 -0.00002 0.00000 -0.00008 -0.00006 1.88579 A33 1.96900 0.00001 0.00000 -0.00005 -0.00009 1.96891 A34 1.83816 0.00000 0.00000 0.00007 0.00007 1.83823 A35 1.93704 -0.00001 0.00000 -0.00012 -0.00008 1.93696 A36 1.90479 0.00000 0.00000 0.00039 0.00037 1.90517 A37 1.96896 0.00002 0.00000 0.00007 0.00002 1.96898 A38 1.92355 0.00002 0.00000 -0.00021 -0.00019 1.92336 A39 1.88583 -0.00003 0.00000 0.00014 0.00015 1.88598 A40 1.93701 -0.00002 0.00000 0.00002 0.00006 1.93706 A41 1.90482 0.00000 0.00000 0.00022 0.00021 1.90503 A42 1.83823 0.00001 0.00000 -0.00025 -0.00026 1.83797 A43 1.86562 0.00011 0.00000 0.00164 -0.00184 1.86377 A44 1.86560 0.00011 0.00000 0.00178 -0.00163 1.86397 A45 1.87945 -0.00010 0.00000 0.00053 -0.00217 1.87727 A46 1.91552 -0.00001 0.00000 0.00205 0.00268 1.91820 A47 1.91534 0.00006 0.00000 -0.00231 -0.00160 1.91373 A48 1.91550 -0.00001 0.00000 0.00210 0.00273 1.91823 A49 1.91523 0.00006 0.00000 -0.00167 -0.00096 1.91427 A50 1.92233 0.00000 0.00000 -0.00067 -0.00071 1.92162 D1 -1.14738 0.00004 0.00000 -0.00157 -0.00143 -1.14881 D2 -2.98604 0.00000 0.00000 -0.00118 -0.00112 -2.98716 D3 0.58600 0.00000 0.00000 -0.00253 -0.00252 0.58348 D4 1.74659 0.00003 0.00000 0.00228 0.00237 1.74896 D5 -0.09207 -0.00001 0.00000 0.00267 0.00268 -0.08939 D6 -2.80321 -0.00002 0.00000 0.00132 0.00128 -2.80193 D7 -0.00009 0.00000 0.00000 0.00093 0.00093 0.00084 D8 2.89498 -0.00002 0.00000 0.00360 0.00356 2.89853 D9 -2.89495 0.00002 0.00000 -0.00289 -0.00284 -2.89779 D10 0.00012 0.00000 0.00000 -0.00021 -0.00021 -0.00009 D11 -3.04739 0.00001 0.00000 0.00331 0.00337 -3.04401 D12 0.99235 -0.00003 0.00000 0.00270 0.00254 0.99489 D13 -1.02222 -0.00005 0.00000 0.00663 0.00721 -1.01501 D14 -0.93078 0.00004 0.00000 0.00275 0.00274 -0.92804 D15 3.10896 0.00000 0.00000 0.00214 0.00191 3.11087 D16 1.09438 -0.00001 0.00000 0.00607 0.00658 1.10096 D17 1.11390 0.00003 0.00000 0.00253 0.00264 1.11654 D18 -1.12954 -0.00001 0.00000 0.00192 0.00181 -1.12773 D19 3.13907 -0.00002 0.00000 0.00584 0.00648 -3.13764 D20 -0.55556 0.00000 0.00000 0.00365 0.00368 -0.55189 D21 -2.73142 -0.00001 0.00000 0.00373 0.00373 -2.72769 D22 1.55176 -0.00001 0.00000 0.00407 0.00406 1.55582 D23 1.21633 0.00003 0.00000 -0.00033 -0.00027 1.21606 D24 -0.95952 0.00002 0.00000 -0.00025 -0.00022 -0.95974 D25 -2.95953 0.00002 0.00000 0.00008 0.00011 -2.95942 D26 3.00400 -0.00001 0.00000 0.00215 0.00219 3.00619 D27 0.82815 -0.00002 0.00000 0.00223 0.00224 0.83039 D28 -1.17186 -0.00002 0.00000 0.00257 0.00257 -1.16929 D29 1.14711 -0.00004 0.00000 0.00222 0.00208 1.14919 D30 -1.74708 -0.00003 0.00000 -0.00046 -0.00055 -1.74764 D31 2.98571 0.00000 0.00000 0.00290 0.00284 2.98855 D32 0.09151 0.00001 0.00000 0.00021 0.00020 0.09172 D33 -0.58544 0.00000 0.00000 -0.00050 -0.00051 -0.58595 D34 2.80355 0.00002 0.00000 -0.00319 -0.00315 2.80041 D35 -0.99309 0.00003 0.00000 -0.00028 -0.00012 -0.99321 D36 3.04666 -0.00001 0.00000 -0.00080 -0.00086 3.04579 D37 1.02149 0.00005 0.00000 -0.00407 -0.00464 1.01685 D38 -3.10968 0.00000 0.00000 0.00009 0.00032 -3.10936 D39 0.93006 -0.00004 0.00000 -0.00042 -0.00042 0.92965 D40 -1.09510 0.00002 0.00000 -0.00370 -0.00420 -1.09930 D41 1.12884 0.00001 0.00000 0.00024 0.00035 1.12919 D42 -1.11460 -0.00003 0.00000 -0.00027 -0.00039 -1.11499 D43 -3.13976 0.00003 0.00000 -0.00355 -0.00417 3.13926 D44 2.73017 0.00001 0.00000 0.00152 0.00152 2.73169 D45 -1.55308 0.00001 0.00000 0.00146 0.00146 -1.55162 D46 0.55425 0.00000 0.00000 0.00186 0.00183 0.55609 D47 0.95916 -0.00002 0.00000 0.00158 0.00155 0.96071 D48 2.95909 -0.00001 0.00000 0.00152 0.00150 2.96059 D49 -1.21676 -0.00003 0.00000 0.00193 0.00187 -1.21489 D50 -0.82852 0.00002 0.00000 -0.00161 -0.00162 -0.83013 D51 1.17141 0.00002 0.00000 -0.00167 -0.00167 1.16974 D52 -3.00444 0.00001 0.00000 -0.00126 -0.00130 -3.00574 D53 0.00043 0.00000 0.00000 -0.00141 -0.00141 -0.00098 D54 1.77184 -0.00014 0.00000 0.00087 0.00085 1.77268 D55 -1.94776 -0.00018 0.00000 0.00629 0.00606 -1.94170 D56 -1.77233 0.00015 0.00000 0.00258 0.00260 -1.76973 D57 -0.00093 0.00000 0.00000 0.00486 0.00486 0.00393 D58 2.56266 -0.00003 0.00000 0.01028 0.01008 2.57273 D59 1.94862 0.00018 0.00000 -0.01006 -0.00984 1.93879 D60 -2.56315 0.00004 0.00000 -0.00778 -0.00758 -2.57074 D61 0.00043 0.00000 0.00000 -0.00236 -0.00237 -0.00193 D62 1.97683 0.00013 0.00000 0.08319 0.08302 2.05985 D63 -2.64564 0.00005 0.00000 0.07780 0.07787 -2.56777 D64 -0.00986 0.00007 0.00000 0.08806 0.08795 0.07809 D65 -1.97702 -0.00013 0.00000 -0.08215 -0.08199 -2.05901 D66 0.00918 -0.00006 0.00000 -0.08433 -0.08423 -0.07505 D67 2.64623 -0.00005 0.00000 -0.08072 -0.08082 2.56541 D68 0.00079 0.00000 0.00000 -0.00317 -0.00317 -0.00238 D69 2.16928 0.00003 0.00000 -0.00337 -0.00336 2.16592 D70 -2.09566 0.00002 0.00000 -0.00354 -0.00352 -2.09918 D71 -2.16774 -0.00003 0.00000 -0.00278 -0.00279 -2.17053 D72 0.00074 0.00000 0.00000 -0.00298 -0.00298 -0.00224 D73 2.01899 0.00000 0.00000 -0.00315 -0.00314 2.01585 D74 2.09728 -0.00002 0.00000 -0.00303 -0.00305 2.09423 D75 -2.01742 0.00000 0.00000 -0.00323 -0.00324 -2.02066 D76 0.00083 0.00000 0.00000 -0.00340 -0.00340 -0.00257 D77 0.01536 -0.00011 0.00000 -0.13861 -0.13852 -0.12316 D78 2.09977 -0.00019 0.00000 -0.13461 -0.13499 1.96478 D79 -2.06863 -0.00016 0.00000 -0.13560 -0.13518 -2.20381 D80 -0.01510 0.00010 0.00000 0.13721 0.13712 0.12202 D81 -2.09952 0.00019 0.00000 0.13324 0.13362 -1.96591 D82 2.06895 0.00016 0.00000 0.13379 0.13337 2.20232 Item Value Threshold Converged? Maximum Force 0.000372 0.000450 YES RMS Force 0.000070 0.000300 YES Maximum Displacement 0.301099 0.001800 NO RMS Displacement 0.039352 0.001200 NO Predicted change in Energy=-9.024491D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.758367 0.704444 1.525770 2 6 0 -1.094823 1.366973 0.359244 3 6 0 -1.093498 -1.365676 0.354496 4 6 0 -0.758104 -0.706857 1.523753 5 1 0 -0.286866 1.243864 2.343646 6 1 0 -0.286368 -1.248530 2.339971 7 6 0 0.713554 0.692009 -0.909242 8 1 0 0.368718 1.346543 -1.697523 9 6 0 0.711271 -0.690284 -0.910909 10 1 0 0.366962 -1.340524 -1.703093 11 1 0 -0.957748 -2.444686 0.298933 12 1 0 -0.958265 2.446001 0.306406 13 6 0 -2.117088 -0.777086 -0.594803 14 1 0 -1.963412 -1.169490 -1.609094 15 1 0 -3.109604 -1.137530 -0.291339 16 6 0 -2.116480 0.780827 -0.593415 17 1 0 -1.960234 1.175030 -1.606625 18 1 0 -3.109579 1.141376 -0.291835 19 8 0 1.804018 1.145982 -0.177935 20 8 0 1.802341 -1.148879 -0.182341 21 6 0 2.554171 -0.002902 0.197089 22 1 0 3.526740 -0.002644 -0.323200 23 1 0 2.707506 -0.004797 1.282026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383088 0.000000 3 C 2.401998 2.732654 0.000000 4 C 1.411303 2.402131 1.383363 0.000000 5 H 1.087294 2.146113 3.378916 2.167857 0.000000 6 H 2.167906 3.379014 2.146461 1.087271 2.492396 7 C 2.845345 2.309731 3.016046 3.168922 3.447704 8 H 3.474511 2.524412 3.702025 3.982813 4.095287 9 C 3.168991 3.017874 2.305340 2.843750 3.915269 10 H 3.984196 3.704131 2.523340 3.475607 4.845890 11 H 3.385543 3.814600 1.088934 2.135437 4.270402 12 H 2.135376 1.088917 3.814378 3.385633 2.458914 13 C 2.921966 2.559731 1.515039 2.517945 4.008545 14 H 3.845924 3.326026 2.156600 3.388440 4.925367 15 H 3.496152 3.279504 2.129281 3.001598 4.536744 16 C 2.518184 1.514896 2.559785 2.922462 3.491163 17 H 3.387895 2.156483 3.324517 3.845241 4.290634 18 H 3.003797 2.129329 3.281408 3.498822 3.863156 19 O 3.108599 2.956464 3.871370 3.590714 3.277156 20 O 3.593004 3.875098 2.953147 3.108379 4.058400 21 C 3.638494 3.901026 3.897103 3.636861 3.772747 22 H 4.720255 4.868308 4.864538 4.718797 4.817617 23 H 3.546083 4.146201 4.142455 3.544259 3.413568 6 7 8 9 10 6 H 0.000000 7 C 3.914450 0.000000 8 H 4.844058 1.081070 0.000000 9 C 3.446033 1.382295 2.210151 0.000000 10 H 4.096544 2.209415 2.687074 1.081165 0.000000 11 H 2.459142 3.753903 4.485395 2.706893 2.642373 12 H 4.270409 2.710954 2.642995 3.755727 4.486880 13 C 3.490945 3.204628 3.450365 2.847291 2.777817 14 H 4.291135 3.334834 3.431774 2.805536 2.338532 15 H 3.860930 4.283171 4.499633 3.896535 3.757761 16 C 4.009034 2.848986 2.777642 3.203301 3.449492 17 H 4.924540 2.805137 2.337027 3.331719 3.428288 18 H 4.539667 3.898649 3.757207 4.282186 4.498646 19 O 4.055028 1.389249 2.099871 2.259030 3.251761 20 O 3.276385 2.258918 3.252412 1.389804 2.099935 21 C 3.769906 2.257153 3.191670 2.257528 3.191208 22 H 4.815029 2.956350 3.698942 2.957215 3.698409 23 H 3.410190 3.043524 4.021661 3.043651 4.021597 11 12 13 14 15 11 H 0.000000 12 H 4.890693 0.000000 13 C 2.218946 3.541658 0.000000 14 H 2.505604 4.213222 1.098354 0.000000 15 H 2.586032 4.222234 1.098681 1.746784 0.000000 16 C 3.541592 2.218996 1.557914 2.204261 2.181202 17 H 4.211707 2.505793 2.204347 2.344524 2.898097 18 H 4.223651 2.586134 2.181130 2.896372 2.278907 19 O 4.554959 3.091092 4.387145 4.647920 5.419500 20 O 3.086881 4.558836 3.958570 4.027027 4.913168 21 C 4.278581 4.283256 4.800740 5.003177 5.796921 22 H 5.144050 5.148547 5.703185 5.758196 6.732760 23 H 4.511498 4.516207 5.234082 5.615386 6.131666 16 17 18 19 20 16 C 0.000000 17 H 1.098364 0.000000 18 H 1.098723 1.746654 0.000000 19 O 3.959326 4.026362 4.914919 0.000000 20 O 4.387471 4.646085 5.420721 2.294866 0.000000 21 C 4.801469 5.002075 5.798834 1.422429 1.422139 22 H 5.703750 5.756820 6.734278 2.075623 2.075391 23 H 5.235009 5.614632 6.134266 2.066898 2.067031 21 22 23 21 C 0.000000 22 H 1.102992 0.000000 23 H 1.095720 1.802193 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.811697 -0.707739 1.469676 2 6 0 1.101985 -1.366683 0.288805 3 6 0 1.097457 1.365965 0.291676 4 6 0 0.809798 0.703561 1.471577 5 1 0 0.373861 -1.249954 2.304249 6 1 0 0.370468 1.242439 2.307494 7 6 0 -0.756395 -0.690464 -0.904513 8 1 0 -0.442624 -1.342432 -1.707755 9 6 0 -0.755705 0.691830 -0.902445 10 1 0 -0.444055 1.344641 -1.705956 11 1 0 0.958405 2.444957 0.244569 12 1 0 0.964615 -2.445728 0.238482 13 6 0 2.082931 0.781202 -0.699403 14 1 0 1.888401 1.176178 -1.705651 15 1 0 3.086387 1.142023 -0.434857 16 6 0 2.084097 -0.776708 -0.702303 17 1 0 1.887910 -1.168343 -1.709545 18 1 0 3.088855 -1.136873 -0.441656 19 8 0 -1.816254 -1.147747 -0.131464 20 8 0 -1.817286 1.147118 -0.129583 21 6 0 -2.552083 -0.000798 0.276423 22 1 0 -3.544671 -0.000821 -0.204576 23 1 0 -2.661928 -0.002041 1.366622 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9399319 0.9974921 0.9284033 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 648.5623285708 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.11D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\EXERCISE2\endo\endo-ts2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000926 -0.000525 -0.000351 Ang= -0.13 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490423868 A.U. after 12 cycles NFock= 12 Conv=0.53D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000110877 0.000172275 -0.000085913 2 6 0.000012747 0.000062972 0.000087087 3 6 -0.000055431 -0.000038397 0.000199122 4 6 -0.000102487 -0.000202078 -0.000190404 5 1 0.000132026 -0.000005291 -0.000062591 6 1 0.000136622 0.000003545 -0.000061407 7 6 -0.000233979 0.000041510 -0.000545460 8 1 -0.000173003 -0.000023762 0.000063335 9 6 -0.000005155 -0.000040636 -0.000638708 10 1 -0.000217257 0.000010623 0.000101592 11 1 0.000052736 0.000016878 -0.000023134 12 1 0.000018685 -0.000008409 -0.000001101 13 6 0.000240046 0.000072682 -0.000070435 14 1 0.000005022 0.000022899 0.000006638 15 1 0.000001897 -0.000024345 0.000036557 16 6 0.000173285 -0.000071894 -0.000063191 17 1 0.000011522 -0.000020522 0.000004644 18 1 0.000009863 0.000023380 0.000030141 19 8 0.000254842 0.000453279 0.000790415 20 8 0.000106238 -0.000485308 0.000788352 21 6 0.000053059 0.000037283 0.000165299 22 1 -0.000221517 0.000009901 -0.000313749 23 1 -0.000088883 -0.000006587 -0.000217090 ------------------------------------------------------------------- Cartesian Forces: Max 0.000790415 RMS 0.000215550 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000482283 RMS 0.000107188 Search for a saddle point. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.03891 -0.00008 0.00023 0.00190 0.00410 Eigenvalues --- 0.01344 0.01440 0.01498 0.01599 0.02301 Eigenvalues --- 0.02370 0.02528 0.02830 0.03217 0.03483 Eigenvalues --- 0.03606 0.04080 0.04362 0.04642 0.05184 Eigenvalues --- 0.05191 0.05473 0.07197 0.07206 0.07503 Eigenvalues --- 0.07549 0.07929 0.08525 0.09189 0.09482 Eigenvalues --- 0.09506 0.10037 0.10654 0.10964 0.11805 Eigenvalues --- 0.11873 0.12669 0.14568 0.18628 0.18991 Eigenvalues --- 0.23390 0.25509 0.25890 0.25955 0.28655 Eigenvalues --- 0.29606 0.29900 0.30412 0.31515 0.31908 Eigenvalues --- 0.32035 0.32720 0.33948 0.35265 0.35279 Eigenvalues --- 0.35972 0.36063 0.37399 0.38793 0.39100 Eigenvalues --- 0.41532 0.41666 0.43838 Eigenvectors required to have negative eigenvalues: R4 R8 D60 D58 D67 1 0.56194 0.56170 -0.17484 0.17450 0.15255 D63 R13 D3 D33 D46 1 -0.15205 -0.12435 -0.11766 0.11765 -0.11200 RFO step: Lambda0=7.281402647D-09 Lambda=-4.60050519D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05935825 RMS(Int)= 0.03355162 Iteration 2 RMS(Cart)= 0.04552280 RMS(Int)= 0.00471713 Iteration 3 RMS(Cart)= 0.00287593 RMS(Int)= 0.00396641 Iteration 4 RMS(Cart)= 0.00000138 RMS(Int)= 0.00396641 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00396641 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61366 -0.00012 0.00000 0.00118 0.00071 2.61436 R2 2.66698 0.00019 0.00000 -0.00040 -0.00136 2.66561 R3 2.05469 0.00001 0.00000 -0.00104 -0.00104 2.05365 R4 4.36476 -0.00028 0.00000 -0.05903 -0.05938 4.30538 R5 2.05776 -0.00001 0.00000 0.00029 0.00029 2.05804 R6 2.86274 -0.00009 0.00000 0.00070 0.00162 2.86435 R7 2.61418 -0.00020 0.00000 -0.00356 -0.00401 2.61017 R8 4.35646 -0.00028 0.00000 0.01779 0.01733 4.37379 R9 2.05779 -0.00001 0.00000 -0.00001 -0.00001 2.05778 R10 2.86301 -0.00011 0.00000 -0.00229 -0.00141 2.86160 R11 2.05464 0.00001 0.00000 -0.00067 -0.00067 2.05397 R12 2.04293 -0.00001 0.00000 0.00216 0.00216 2.04509 R13 2.61216 0.00020 0.00000 0.00176 0.00124 2.61340 R14 2.62530 0.00048 0.00000 0.01227 0.01293 2.63824 R15 2.04311 -0.00001 0.00000 0.00045 0.00045 2.04356 R16 2.62635 0.00039 0.00000 0.00206 0.00194 2.62829 R17 2.07559 -0.00001 0.00000 0.00032 0.00032 2.07591 R18 2.07621 0.00002 0.00000 0.00049 0.00049 2.07670 R19 2.94403 0.00002 0.00000 -0.00049 0.00184 2.94587 R20 2.07561 -0.00001 0.00000 0.00005 0.00005 2.07566 R21 2.07629 0.00001 0.00000 -0.00024 -0.00024 2.07604 R22 2.68800 0.00004 0.00000 -0.00784 -0.00820 2.67980 R23 2.68745 0.00010 0.00000 -0.00222 -0.00322 2.68423 R24 2.08435 -0.00005 0.00000 0.00956 0.00956 2.09391 R25 2.07061 -0.00023 0.00000 -0.00725 -0.00725 2.06336 A1 2.06901 0.00000 0.00000 -0.00252 -0.00191 2.06711 A2 2.09702 -0.00003 0.00000 0.00085 0.00055 2.09757 A3 2.09106 0.00001 0.00000 0.00009 -0.00033 2.09072 A4 1.70395 -0.00004 0.00000 -0.00289 -0.00206 1.70189 A5 2.07726 0.00001 0.00000 -0.00223 -0.00293 2.07433 A6 2.10495 -0.00001 0.00000 -0.00091 -0.00133 2.10362 A7 1.73629 0.00001 0.00000 0.00128 0.00155 1.73784 A8 1.64044 -0.00005 0.00000 0.01361 0.01237 1.65281 A9 2.02358 0.00003 0.00000 -0.00172 -0.00063 2.02295 A10 1.70582 -0.00004 0.00000 -0.02021 -0.01936 1.68646 A11 2.07694 0.00001 0.00000 0.00060 -0.00024 2.07670 A12 2.10411 0.00000 0.00000 0.00735 0.00687 2.11098 A13 1.73625 -0.00001 0.00000 0.00035 0.00066 1.73691 A14 1.64202 -0.00005 0.00000 -0.00118 -0.00244 1.63958 A15 2.02329 0.00004 0.00000 0.00117 0.00227 2.02556 A16 2.06850 0.00003 0.00000 0.00233 0.00299 2.07149 A17 2.09117 0.00000 0.00000 -0.00114 -0.00157 2.08960 A18 2.09722 -0.00004 0.00000 -0.00101 -0.00132 2.09590 A19 1.54458 -0.00001 0.00000 0.01118 0.01065 1.55523 A20 1.86669 0.00001 0.00000 0.01094 0.01109 1.87778 A21 1.80284 -0.00018 0.00000 -0.02878 -0.02403 1.77880 A22 2.21936 -0.00002 0.00000 -0.00331 -0.00193 2.21743 A23 2.02235 0.00006 0.00000 0.01473 0.01844 2.04079 A24 1.90573 0.00004 0.00000 -0.00883 -0.01565 1.89008 A25 1.86879 0.00001 0.00000 -0.00893 -0.00857 1.86022 A26 1.54747 -0.00002 0.00000 -0.01506 -0.01540 1.53208 A27 1.80305 -0.00020 0.00000 -0.03289 -0.02852 1.77453 A28 2.21785 -0.00001 0.00000 0.01100 0.01213 2.22998 A29 1.90503 0.00007 0.00000 -0.00188 -0.00956 1.89546 A30 2.02157 0.00005 0.00000 0.02244 0.02573 2.04730 A31 1.92336 0.00000 0.00000 -0.00114 -0.00103 1.92233 A32 1.88579 -0.00004 0.00000 0.00186 0.00198 1.88777 A33 1.96891 0.00004 0.00000 0.00000 -0.00037 1.96853 A34 1.83823 0.00002 0.00000 -0.00118 -0.00124 1.83699 A35 1.93696 -0.00001 0.00000 0.00036 0.00064 1.93759 A36 1.90517 -0.00001 0.00000 0.00009 0.00002 1.90519 A37 1.96898 0.00002 0.00000 -0.00030 -0.00062 1.96836 A38 1.92336 0.00000 0.00000 -0.00112 -0.00102 1.92234 A39 1.88598 -0.00003 0.00000 -0.00037 -0.00028 1.88570 A40 1.93706 0.00000 0.00000 -0.00076 -0.00050 1.93656 A41 1.90503 0.00000 0.00000 0.00154 0.00146 1.90649 A42 1.83797 0.00001 0.00000 0.00117 0.00112 1.83909 A43 1.86377 -0.00027 0.00000 -0.01796 -0.04368 1.82010 A44 1.86397 -0.00027 0.00000 -0.01983 -0.04712 1.81685 A45 1.87727 0.00041 0.00000 -0.00758 -0.02954 1.84774 A46 1.91820 -0.00018 0.00000 0.00569 0.01027 1.92847 A47 1.91373 -0.00014 0.00000 -0.00325 0.00291 1.91665 A48 1.91823 -0.00017 0.00000 0.00562 0.01025 1.92848 A49 1.91427 -0.00014 0.00000 -0.00883 -0.00265 1.91163 A50 1.92162 0.00022 0.00000 0.00792 0.00761 1.92923 D1 -1.14881 0.00000 0.00000 -0.00777 -0.00667 -1.15548 D2 -2.98716 0.00001 0.00000 -0.00686 -0.00640 -2.99356 D3 0.58348 -0.00009 0.00000 0.00635 0.00640 0.58988 D4 1.74896 -0.00005 0.00000 -0.01505 -0.01434 1.73462 D5 -0.08939 -0.00003 0.00000 -0.01414 -0.01407 -0.10346 D6 -2.80193 -0.00013 0.00000 -0.00093 -0.00128 -2.80321 D7 0.00084 -0.00001 0.00000 -0.00831 -0.00831 -0.00747 D8 2.89853 -0.00005 0.00000 -0.00765 -0.00803 2.89050 D9 -2.89779 0.00005 0.00000 -0.00117 -0.00079 -2.89858 D10 -0.00009 0.00000 0.00000 -0.00051 -0.00052 -0.00061 D11 -3.04401 -0.00002 0.00000 0.00055 0.00085 -3.04316 D12 0.99489 -0.00001 0.00000 -0.00234 -0.00361 0.99129 D13 -1.01501 0.00002 0.00000 0.01602 0.02023 -0.99478 D14 -0.92804 -0.00002 0.00000 -0.00226 -0.00238 -0.93042 D15 3.11087 -0.00001 0.00000 -0.00514 -0.00684 3.10403 D16 1.10096 0.00002 0.00000 0.01322 0.01699 1.11796 D17 1.11654 0.00000 0.00000 -0.00078 0.00005 1.11660 D18 -1.12773 0.00002 0.00000 -0.00366 -0.00441 -1.13214 D19 -3.13764 0.00005 0.00000 0.01470 0.01943 -3.11821 D20 -0.55189 0.00008 0.00000 -0.01460 -0.01437 -0.56626 D21 -2.72769 0.00007 0.00000 -0.01252 -0.01248 -2.74017 D22 1.55582 0.00007 0.00000 -0.01311 -0.01312 1.54270 D23 1.21606 0.00000 0.00000 -0.00978 -0.00941 1.20665 D24 -0.95974 -0.00001 0.00000 -0.00769 -0.00752 -0.96726 D25 -2.95942 -0.00001 0.00000 -0.00829 -0.00816 -2.96758 D26 3.00619 -0.00001 0.00000 -0.00165 -0.00140 3.00479 D27 0.83039 -0.00002 0.00000 0.00043 0.00049 0.83088 D28 -1.16929 -0.00002 0.00000 -0.00016 -0.00015 -1.16944 D29 1.14919 0.00001 0.00000 0.00506 0.00385 1.15304 D30 -1.74764 0.00005 0.00000 0.00441 0.00361 -1.74402 D31 2.98855 -0.00002 0.00000 -0.00673 -0.00720 2.98134 D32 0.09172 0.00002 0.00000 -0.00737 -0.00744 0.08428 D33 -0.58595 0.00010 0.00000 0.01727 0.01727 -0.56869 D34 2.80041 0.00014 0.00000 0.01663 0.01703 2.81743 D35 -0.99321 0.00000 0.00000 -0.01231 -0.01108 -1.00429 D36 3.04579 0.00001 0.00000 -0.01650 -0.01667 3.02913 D37 1.01685 -0.00002 0.00000 -0.03287 -0.03732 0.97953 D38 -3.10936 0.00000 0.00000 -0.00742 -0.00574 -3.11510 D39 0.92965 0.00002 0.00000 -0.01161 -0.01133 0.91832 D40 -1.09930 -0.00001 0.00000 -0.02797 -0.03198 -1.13128 D41 1.12919 -0.00002 0.00000 -0.00841 -0.00764 1.12155 D42 -1.11499 0.00000 0.00000 -0.01260 -0.01322 -1.12821 D43 3.13926 -0.00003 0.00000 -0.02897 -0.03388 3.10538 D44 2.73169 -0.00007 0.00000 -0.02524 -0.02533 2.70636 D45 -1.55162 -0.00007 0.00000 -0.02621 -0.02625 -1.57787 D46 0.55609 -0.00008 0.00000 -0.02484 -0.02510 0.53098 D47 0.96071 0.00001 0.00000 -0.00214 -0.00228 0.95843 D48 2.96059 0.00000 0.00000 -0.00311 -0.00320 2.95739 D49 -1.21489 -0.00001 0.00000 -0.00174 -0.00205 -1.21694 D50 -0.83013 0.00004 0.00000 -0.00214 -0.00218 -0.83232 D51 1.16974 0.00003 0.00000 -0.00311 -0.00310 1.16664 D52 -3.00574 0.00002 0.00000 -0.00174 -0.00195 -3.00769 D53 -0.00098 0.00000 0.00000 0.00855 0.00856 0.00758 D54 1.77268 -0.00003 0.00000 -0.01391 -0.01371 1.75898 D55 -1.94170 0.00020 0.00000 0.05183 0.04961 -1.89209 D56 -1.76973 0.00001 0.00000 -0.01399 -0.01412 -1.78385 D57 0.00393 -0.00002 0.00000 -0.03645 -0.03638 -0.03245 D58 2.57273 0.00021 0.00000 0.02929 0.02693 2.59967 D59 1.93879 -0.00018 0.00000 -0.02339 -0.02096 1.91782 D60 -2.57074 -0.00021 0.00000 -0.04585 -0.04323 -2.61396 D61 -0.00193 0.00002 0.00000 0.01989 0.02009 0.01816 D62 2.05985 0.00000 0.00000 0.21740 0.21412 2.27397 D63 -2.56777 -0.00008 0.00000 0.21972 0.21884 -2.34893 D64 0.07809 0.00005 0.00000 0.22249 0.21896 0.29705 D65 -2.05901 -0.00002 0.00000 -0.22700 -0.22326 -2.28227 D66 -0.07505 -0.00009 0.00000 -0.25379 -0.24984 -0.32490 D67 2.56541 0.00009 0.00000 -0.19935 -0.19750 2.36791 D68 -0.00238 0.00001 0.00000 0.02227 0.02225 0.01987 D69 2.16592 0.00002 0.00000 0.01998 0.02005 2.18597 D70 -2.09918 0.00003 0.00000 0.02187 0.02199 -2.07719 D71 -2.17053 -0.00002 0.00000 0.02349 0.02340 -2.14714 D72 -0.00224 0.00000 0.00000 0.02120 0.02121 0.01897 D73 2.01585 0.00001 0.00000 0.02309 0.02314 2.03900 D74 2.09423 -0.00003 0.00000 0.02467 0.02452 2.11875 D75 -2.02066 -0.00001 0.00000 0.02238 0.02233 -1.99833 D76 -0.00257 0.00000 0.00000 0.02427 0.02427 0.02170 D77 -0.12316 -0.00014 0.00000 -0.37614 -0.37397 -0.49713 D78 1.96478 -0.00020 0.00000 -0.37064 -0.37350 1.59128 D79 -2.20381 -0.00013 0.00000 -0.35927 -0.35545 -2.55926 D80 0.12202 0.00015 0.00000 0.38792 0.38564 0.50766 D81 -1.96591 0.00022 0.00000 0.38237 0.38516 -1.58075 D82 2.20232 0.00015 0.00000 0.37461 0.37081 2.57313 Item Value Threshold Converged? Maximum Force 0.000482 0.000450 NO RMS Force 0.000107 0.000300 YES Maximum Displacement 0.692160 0.001800 NO RMS Displacement 0.101827 0.001200 NO Predicted change in Energy=-4.984770D-04 Optimization stopped. -- Wrong number of Negative eigenvalues: Desired= 1 Actual= 2 -- Flag reset to prevent archiving. ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3835 -DE/DX = -0.0001 ! ! R2 R(1,4) 1.4106 -DE/DX = 0.0002 ! ! R3 R(1,5) 1.0867 -DE/DX = 0.0 ! ! R4 R(2,7) 2.2783 -DE/DX = -0.0003 ! ! R5 R(2,12) 1.0891 -DE/DX = 0.0 ! ! R6 R(2,16) 1.5158 -DE/DX = -0.0001 ! ! R7 R(3,4) 1.3812 -DE/DX = -0.0002 ! ! R8 R(3,9) 2.3145 -DE/DX = -0.0003 ! ! R9 R(3,11) 1.0889 -DE/DX = 0.0 ! ! R10 R(3,13) 1.5143 -DE/DX = -0.0001 ! ! R11 R(4,6) 1.0869 -DE/DX = 0.0 ! ! R12 R(7,8) 1.0822 -DE/DX = 0.0 ! ! R13 R(7,9) 1.383 -DE/DX = 0.0002 ! ! R14 R(7,19) 1.3961 -DE/DX = 0.0005 ! ! R15 R(9,10) 1.0814 -DE/DX = 0.0 ! ! R16 R(9,20) 1.3908 -DE/DX = 0.0004 ! ! R17 R(13,14) 1.0985 -DE/DX = 0.0 ! ! R18 R(13,15) 1.0989 -DE/DX = 0.0 ! ! R19 R(13,16) 1.5589 -DE/DX = 0.0 ! ! R20 R(16,17) 1.0984 -DE/DX = 0.0 ! ! R21 R(16,18) 1.0986 -DE/DX = 0.0 ! ! R22 R(19,21) 1.4181 -DE/DX = 0.0 ! ! R23 R(20,21) 1.4204 -DE/DX = 0.0001 ! ! R24 R(21,22) 1.108 -DE/DX = 0.0 ! ! R25 R(21,23) 1.0919 -DE/DX = -0.0002 ! ! A1 A(2,1,4) 118.4365 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.1822 -DE/DX = 0.0 ! ! A3 A(4,1,5) 119.7897 -DE/DX = 0.0 ! ! A4 A(1,2,7) 97.5111 -DE/DX = 0.0 ! ! A5 A(1,2,12) 118.8503 -DE/DX = 0.0 ! ! A6 A(1,2,16) 120.5285 -DE/DX = 0.0 ! ! A7 A(7,2,12) 99.571 -DE/DX = 0.0 ! ! A8 A(7,2,16) 94.6988 -DE/DX = 0.0 ! ! A9 A(12,2,16) 115.9065 -DE/DX = 0.0 ! ! A10 A(4,3,9) 96.6273 -DE/DX = 0.0 ! ! A11 A(4,3,11) 118.9862 -DE/DX = 0.0 ! ! A12 A(4,3,13) 120.9504 -DE/DX = 0.0 ! ! A13 A(9,3,11) 99.5177 -DE/DX = 0.0 ! ! A14 A(9,3,13) 93.9412 -DE/DX = -0.0001 ! ! A15 A(11,3,13) 116.056 -DE/DX = 0.0 ! ! A16 A(1,4,3) 118.6875 -DE/DX = 0.0 ! ! A17 A(1,4,6) 119.7251 -DE/DX = 0.0 ! ! A18 A(3,4,6) 120.0862 -DE/DX = 0.0 ! ! A19 A(2,7,8) 89.108 -DE/DX = 0.0 ! ! A20 A(2,7,9) 107.5889 -DE/DX = 0.0 ! ! A21 A(2,7,19) 101.9178 -DE/DX = -0.0002 ! ! A22 A(8,7,9) 127.0492 -DE/DX = 0.0 ! ! A23 A(8,7,19) 116.9289 -DE/DX = 0.0001 ! ! A24 A(9,7,19) 108.2936 -DE/DX = 0.0 ! ! A25 A(3,9,7) 106.5826 -DE/DX = 0.0 ! ! A26 A(3,9,10) 87.7814 -DE/DX = 0.0 ! ! A27 A(3,9,20) 101.6733 -DE/DX = -0.0002 ! ! A28 A(7,9,10) 127.7683 -DE/DX = 0.0 ! ! A29 A(7,9,20) 108.602 -DE/DX = 0.0001 ! ! A30 A(10,9,20) 117.3018 -DE/DX = 0.0001 ! ! A31 A(3,13,14) 110.1411 -DE/DX = 0.0 ! ! A32 A(3,13,15) 108.1614 -DE/DX = 0.0 ! ! A33 A(3,13,16) 112.7886 -DE/DX = 0.0 ! ! A34 A(14,13,15) 105.2518 -DE/DX = 0.0 ! ! A35 A(14,13,16) 111.0159 -DE/DX = 0.0 ! ! A36 A(15,13,16) 109.1595 -DE/DX = 0.0 ! ! A37 A(2,16,13) 112.779 -DE/DX = 0.0 ! ! A38 A(2,16,17) 110.1419 -DE/DX = 0.0 ! ! A39 A(2,16,18) 108.0428 -DE/DX = 0.0 ! ! A40 A(13,16,17) 110.9569 -DE/DX = 0.0 ! ! A41 A(13,16,18) 109.2338 -DE/DX = 0.0 ! ! A42 A(17,16,18) 105.3721 -DE/DX = 0.0 ! ! A43 A(7,19,21) 104.2839 -DE/DX = -0.0003 ! ! A44 A(9,20,21) 104.098 -DE/DX = -0.0003 ! ! A45 A(19,21,20) 105.8676 -DE/DX = 0.0004 ! ! A46 A(19,21,22) 110.4935 -DE/DX = -0.0002 ! ! A47 A(19,21,23) 109.8158 -DE/DX = -0.0001 ! ! A48 A(20,21,22) 110.4937 -DE/DX = -0.0002 ! ! A49 A(20,21,23) 109.528 -DE/DX = -0.0001 ! ! A50 A(22,21,23) 110.5365 -DE/DX = 0.0002 ! ! D1 D(4,1,2,7) -66.2043 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) -171.5183 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) 33.7975 -DE/DX = -0.0001 ! ! D4 D(5,1,2,7) 99.3862 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) -5.9279 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) -160.6121 -DE/DX = -0.0001 ! ! D7 D(2,1,4,3) -0.4279 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) 165.6135 -DE/DX = -0.0001 ! ! D9 D(5,1,4,3) -166.0765 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) -0.035 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) -174.3603 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) 56.7966 -DE/DX = 0.0 ! ! D13 D(1,2,7,19) -56.9969 -DE/DX = 0.0 ! ! D14 D(12,2,7,8) -53.3092 -DE/DX = 0.0 ! ! D15 D(12,2,7,9) 177.8476 -DE/DX = 0.0 ! ! D16 D(12,2,7,19) 64.0541 -DE/DX = 0.0 ! ! D17 D(16,2,7,8) 63.9763 -DE/DX = 0.0 ! ! D18 D(16,2,7,9) -64.8668 -DE/DX = 0.0 ! ! D19 D(16,2,7,19) -178.6603 -DE/DX = 0.0 ! ! D20 D(1,2,16,13) -32.4443 -DE/DX = 0.0001 ! ! D21 D(1,2,16,17) -157.0003 -DE/DX = 0.0001 ! ! D22 D(1,2,16,18) 88.3901 -DE/DX = 0.0001 ! ! D23 D(7,2,16,13) 69.1359 -DE/DX = 0.0 ! ! D24 D(7,2,16,17) -55.4201 -DE/DX = 0.0 ! ! D25 D(7,2,16,18) -170.0298 -DE/DX = 0.0 ! ! D26 D(12,2,16,13) 172.1618 -DE/DX = 0.0 ! ! D27 D(12,2,16,17) 47.6058 -DE/DX = 0.0 ! ! D28 D(12,2,16,18) -67.0039 -DE/DX = 0.0 ! ! D29 D(9,3,4,1) 66.0645 -DE/DX = 0.0 ! ! D30 D(9,3,4,6) -99.9253 -DE/DX = 0.0001 ! ! D31 D(11,3,4,1) 170.8184 -DE/DX = 0.0 ! ! D32 D(11,3,4,6) 4.8287 -DE/DX = 0.0 ! ! D33 D(13,3,4,1) -32.5833 -DE/DX = 0.0001 ! ! D34 D(13,3,4,6) 161.427 -DE/DX = 0.0001 ! ! D35 D(4,3,9,7) -57.5418 -DE/DX = 0.0 ! ! D36 D(4,3,9,10) 173.5561 -DE/DX = 0.0 ! ! D37 D(4,3,9,20) 56.123 -DE/DX = 0.0 ! ! D38 D(11,3,9,7) -178.4824 -DE/DX = 0.0 ! ! D39 D(11,3,9,10) 52.6156 -DE/DX = 0.0 ! ! D40 D(11,3,9,20) -64.8175 -DE/DX = 0.0 ! ! D41 D(13,3,9,7) 64.2603 -DE/DX = 0.0 ! ! D42 D(13,3,9,10) -64.6417 -DE/DX = 0.0 ! ! D43 D(13,3,9,20) 177.9252 -DE/DX = 0.0 ! ! D44 D(4,3,13,14) 155.0629 -DE/DX = -0.0001 ! ! D45 D(4,3,13,15) -90.4053 -DE/DX = -0.0001 ! ! D46 D(4,3,13,16) 30.4232 -DE/DX = -0.0001 ! ! D47 D(9,3,13,14) 54.9141 -DE/DX = 0.0 ! ! D48 D(9,3,13,15) 169.4458 -DE/DX = 0.0 ! ! D49 D(9,3,13,16) -69.7257 -DE/DX = 0.0 ! ! D50 D(11,3,13,14) -47.6882 -DE/DX = 0.0 ! ! D51 D(11,3,13,15) 66.8436 -DE/DX = 0.0 ! ! D52 D(11,3,13,16) -172.3279 -DE/DX = 0.0 ! ! D53 D(2,7,9,3) 0.4341 -DE/DX = 0.0 ! ! D54 D(2,7,9,10) 100.7819 -DE/DX = 0.0 ! ! D55 D(2,7,9,20) -108.4087 -DE/DX = 0.0002 ! ! D56 D(8,7,9,3) -102.2072 -DE/DX = 0.0 ! ! D57 D(8,7,9,10) -1.8594 -DE/DX = 0.0 ! ! D58 D(8,7,9,20) 148.95 -DE/DX = 0.0002 ! ! D59 D(19,7,9,3) 109.8831 -DE/DX = -0.0002 ! ! D60 D(19,7,9,10) -149.7691 -DE/DX = -0.0002 ! ! D61 D(19,7,9,20) 1.0403 -DE/DX = 0.0 ! ! D62 D(2,7,19,21) 130.2891 -DE/DX = 0.0 ! ! D63 D(8,7,19,21) -134.5839 -DE/DX = -0.0001 ! ! D64 D(9,7,19,21) 17.0196 -DE/DX = 0.0001 ! ! D65 D(3,9,20,21) -130.7647 -DE/DX = 0.0 ! ! D66 D(7,9,20,21) -18.6151 -DE/DX = -0.0001 ! ! D67 D(10,9,20,21) 135.6715 -DE/DX = 0.0001 ! ! D68 D(3,13,16,2) 1.1383 -DE/DX = 0.0 ! ! D69 D(3,13,16,17) 125.2469 -DE/DX = 0.0 ! ! D70 D(3,13,16,18) -119.014 -DE/DX = 0.0 ! ! D71 D(14,13,16,2) -123.0219 -DE/DX = 0.0 ! ! D72 D(14,13,16,17) 1.0868 -DE/DX = 0.0 ! ! D73 D(14,13,16,18) 116.8259 -DE/DX = 0.0 ! ! D74 D(15,13,16,2) 121.3954 -DE/DX = 0.0 ! ! D75 D(15,13,16,17) -114.4959 -DE/DX = 0.0 ! ! D76 D(15,13,16,18) 1.2432 -DE/DX = 0.0 ! ! D77 D(7,19,21,20) -28.4833 -DE/DX = -0.0001 ! ! D78 D(7,19,21,22) 91.1735 -DE/DX = -0.0002 ! ! D79 D(7,19,21,23) -146.6348 -DE/DX = -0.0001 ! ! D80 D(9,20,21,19) 29.0865 -DE/DX = 0.0002 ! ! D81 D(9,20,21,22) -90.5701 -DE/DX = 0.0002 ! ! D82 D(9,20,21,23) 147.4295 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.758367 0.704444 1.525770 2 6 0 -1.094823 1.366973 0.359244 3 6 0 -1.093498 -1.365676 0.354496 4 6 0 -0.758104 -0.706857 1.523753 5 1 0 -0.286866 1.243864 2.343646 6 1 0 -0.286368 -1.248530 2.339971 7 6 0 0.713554 0.692009 -0.909242 8 1 0 0.368718 1.346543 -1.697523 9 6 0 0.711271 -0.690284 -0.910909 10 1 0 0.366962 -1.340524 -1.703093 11 1 0 -0.957748 -2.444686 0.298933 12 1 0 -0.958265 2.446001 0.306406 13 6 0 -2.117088 -0.777086 -0.594803 14 1 0 -1.963412 -1.169490 -1.609094 15 1 0 -3.109604 -1.137530 -0.291339 16 6 0 -2.116480 0.780827 -0.593415 17 1 0 -1.960234 1.175030 -1.606625 18 1 0 -3.109579 1.141376 -0.291835 19 8 0 1.804018 1.145982 -0.177935 20 8 0 1.802341 -1.148879 -0.182341 21 6 0 2.554171 -0.002902 0.197089 22 1 0 3.526740 -0.002644 -0.323200 23 1 0 2.707506 -0.004797 1.282026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383088 0.000000 3 C 2.401998 2.732654 0.000000 4 C 1.411303 2.402131 1.383363 0.000000 5 H 1.087294 2.146113 3.378916 2.167857 0.000000 6 H 2.167906 3.379014 2.146461 1.087271 2.492396 7 C 2.845345 2.309731 3.016046 3.168922 3.447704 8 H 3.474511 2.524412 3.702025 3.982813 4.095287 9 C 3.168991 3.017874 2.305340 2.843750 3.915269 10 H 3.984196 3.704131 2.523340 3.475607 4.845890 11 H 3.385543 3.814600 1.088934 2.135437 4.270402 12 H 2.135376 1.088917 3.814378 3.385633 2.458914 13 C 2.921966 2.559731 1.515039 2.517945 4.008545 14 H 3.845924 3.326026 2.156600 3.388440 4.925367 15 H 3.496152 3.279504 2.129281 3.001598 4.536744 16 C 2.518184 1.514896 2.559785 2.922462 3.491163 17 H 3.387895 2.156483 3.324517 3.845241 4.290634 18 H 3.003797 2.129329 3.281408 3.498822 3.863156 19 O 3.108599 2.956464 3.871370 3.590714 3.277156 20 O 3.593004 3.875098 2.953147 3.108379 4.058400 21 C 3.638494 3.901026 3.897103 3.636861 3.772747 22 H 4.720255 4.868308 4.864538 4.718797 4.817617 23 H 3.546083 4.146201 4.142455 3.544259 3.413568 6 7 8 9 10 6 H 0.000000 7 C 3.914450 0.000000 8 H 4.844058 1.081070 0.000000 9 C 3.446033 1.382295 2.210151 0.000000 10 H 4.096544 2.209415 2.687074 1.081165 0.000000 11 H 2.459142 3.753903 4.485395 2.706893 2.642373 12 H 4.270409 2.710954 2.642995 3.755727 4.486880 13 C 3.490945 3.204628 3.450365 2.847291 2.777817 14 H 4.291135 3.334834 3.431774 2.805536 2.338532 15 H 3.860930 4.283171 4.499633 3.896535 3.757761 16 C 4.009034 2.848986 2.777642 3.203301 3.449492 17 H 4.924540 2.805137 2.337027 3.331719 3.428288 18 H 4.539667 3.898649 3.757207 4.282186 4.498646 19 O 4.055028 1.389249 2.099871 2.259030 3.251761 20 O 3.276385 2.258918 3.252412 1.389804 2.099935 21 C 3.769906 2.257153 3.191670 2.257528 3.191208 22 H 4.815029 2.956350 3.698942 2.957215 3.698409 23 H 3.410190 3.043524 4.021661 3.043651 4.021597 11 12 13 14 15 11 H 0.000000 12 H 4.890693 0.000000 13 C 2.218946 3.541658 0.000000 14 H 2.505604 4.213222 1.098354 0.000000 15 H 2.586032 4.222234 1.098681 1.746784 0.000000 16 C 3.541592 2.218996 1.557914 2.204261 2.181202 17 H 4.211707 2.505793 2.204347 2.344524 2.898097 18 H 4.223651 2.586134 2.181130 2.896372 2.278907 19 O 4.554959 3.091092 4.387145 4.647920 5.419500 20 O 3.086881 4.558836 3.958570 4.027027 4.913168 21 C 4.278581 4.283256 4.800740 5.003177 5.796921 22 H 5.144050 5.148547 5.703185 5.758196 6.732760 23 H 4.511498 4.516207 5.234082 5.615386 6.131666 16 17 18 19 20 16 C 0.000000 17 H 1.098364 0.000000 18 H 1.098723 1.746654 0.000000 19 O 3.959326 4.026362 4.914919 0.000000 20 O 4.387471 4.646085 5.420721 2.294866 0.000000 21 C 4.801469 5.002075 5.798834 1.422429 1.422139 22 H 5.703750 5.756820 6.734278 2.075623 2.075391 23 H 5.235009 5.614632 6.134266 2.066898 2.067031 21 22 23 21 C 0.000000 22 H 1.102992 0.000000 23 H 1.095720 1.802193 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.811697 -0.707739 1.469676 2 6 0 1.101985 -1.366683 0.288805 3 6 0 1.097457 1.365965 0.291676 4 6 0 0.809798 0.703561 1.471577 5 1 0 0.373861 -1.249954 2.304249 6 1 0 0.370468 1.242439 2.307494 7 6 0 -0.756395 -0.690464 -0.904513 8 1 0 -0.442624 -1.342432 -1.707755 9 6 0 -0.755705 0.691830 -0.902445 10 1 0 -0.444055 1.344641 -1.705956 11 1 0 0.958405 2.444957 0.244569 12 1 0 0.964615 -2.445728 0.238482 13 6 0 2.082931 0.781202 -0.699403 14 1 0 1.888401 1.176178 -1.705651 15 1 0 3.086387 1.142023 -0.434857 16 6 0 2.084097 -0.776708 -0.702303 17 1 0 1.887910 -1.168343 -1.709545 18 1 0 3.088855 -1.136873 -0.441656 19 8 0 -1.816254 -1.147747 -0.131464 20 8 0 -1.817286 1.147118 -0.129583 21 6 0 -2.552083 -0.000798 0.276423 22 1 0 -3.544671 -0.000821 -0.204576 23 1 0 -2.661928 -0.002041 1.366622 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9399319 0.9974921 0.9284033 ********************************************************************** 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 -- -19.16953 -19.16937 -10.28705 -10.23781 -10.23720 Alpha occ. eigenvalues -- -10.18579 -10.18562 -10.18494 -10.18487 -10.16900 Alpha occ. eigenvalues -- -10.16851 -1.10264 -1.00802 -0.83034 -0.76310 Alpha occ. eigenvalues -- -0.73588 -0.72969 -0.64177 -0.61053 -0.60669 Alpha occ. eigenvalues -- -0.58520 -0.53016 -0.49957 -0.49447 -0.47107 Alpha occ. eigenvalues -- -0.45496 -0.45051 -0.43759 -0.40860 -0.39720 Alpha occ. eigenvalues -- -0.38936 -0.38193 -0.36086 -0.34993 -0.34700 Alpha occ. eigenvalues -- -0.33536 -0.32283 -0.31740 -0.27696 -0.19613 Alpha occ. eigenvalues -- -0.18670 Alpha virt. eigenvalues -- -0.00490 0.01676 0.08052 0.10874 0.11217 Alpha virt. eigenvalues -- 0.11718 0.13108 0.13457 0.14111 0.15458 Alpha virt. eigenvalues -- 0.16908 0.17220 0.17582 0.18119 0.19785 Alpha virt. eigenvalues -- 0.20221 0.20923 0.24300 0.24346 0.24823 Alpha virt. eigenvalues -- 0.30590 0.31697 0.33173 0.37546 0.43511 Alpha virt. eigenvalues -- 0.46977 0.48251 0.48750 0.50407 0.52725 Alpha virt. eigenvalues -- 0.53256 0.54506 0.57075 0.57408 0.58202 Alpha virt. eigenvalues -- 0.58338 0.60650 0.62435 0.64689 0.65172 Alpha virt. eigenvalues -- 0.68025 0.69503 0.72542 0.73795 0.75634 Alpha virt. eigenvalues -- 0.76580 0.80542 0.81856 0.82252 0.83604 Alpha virt. eigenvalues -- 0.83933 0.84899 0.85302 0.86619 0.87619 Alpha virt. eigenvalues -- 0.88788 0.89100 0.89534 0.90318 0.92194 Alpha virt. eigenvalues -- 0.94760 0.96293 0.97098 0.99005 1.01778 Alpha virt. eigenvalues -- 1.05127 1.06286 1.12312 1.13194 1.14014 Alpha virt. eigenvalues -- 1.14105 1.19961 1.20093 1.24799 1.28177 Alpha virt. eigenvalues -- 1.32110 1.33069 1.40485 1.41754 1.44406 Alpha virt. eigenvalues -- 1.46538 1.47930 1.53387 1.54299 1.58908 Alpha virt. eigenvalues -- 1.63162 1.64114 1.69921 1.72634 1.74804 Alpha virt. eigenvalues -- 1.76262 1.78360 1.85768 1.87620 1.88718 Alpha virt. eigenvalues -- 1.89791 1.94309 1.96082 1.96715 1.98706 Alpha virt. eigenvalues -- 1.99880 2.01378 2.03132 2.04415 2.07547 Alpha virt. eigenvalues -- 2.09804 2.11581 2.20177 2.20751 2.22707 Alpha virt. eigenvalues -- 2.24305 2.27161 2.27539 2.31029 2.31823 Alpha virt. eigenvalues -- 2.36734 2.41281 2.44750 2.45887 2.46704 Alpha virt. eigenvalues -- 2.48641 2.50551 2.56275 2.58984 2.63467 Alpha virt. eigenvalues -- 2.64389 2.67407 2.69200 2.69672 2.74650 Alpha virt. eigenvalues -- 2.78107 2.80026 2.88352 2.88723 2.94290 Alpha virt. eigenvalues -- 3.12900 3.13711 4.02404 4.11614 4.12793 Alpha virt. eigenvalues -- 4.22955 4.28165 4.36023 4.37568 4.44829 Alpha virt. eigenvalues -- 4.50935 4.60189 4.86689 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.868217 0.567846 -0.040475 0.512784 0.367004 -0.050560 2 C 0.567846 4.995663 -0.023225 -0.040527 -0.049446 0.005906 3 C -0.040475 -0.023225 4.996324 0.567286 0.005908 -0.049434 4 C 0.512784 -0.040527 0.567286 4.869457 -0.050609 0.367015 5 H 0.367004 -0.049446 0.005908 -0.050609 0.614176 -0.007089 6 H -0.050560 0.005906 -0.049434 0.367015 -0.007089 0.614099 7 C -0.013180 0.108528 -0.005347 -0.027045 0.000188 0.000242 8 H -0.000330 -0.024514 0.001536 0.001133 -0.000105 0.000011 9 C -0.026863 -0.005275 0.108966 -0.013455 0.000246 0.000176 10 H 0.001127 0.001533 -0.024664 -0.000300 0.000011 -0.000105 11 H 0.007085 0.000192 0.361578 -0.038463 -0.000146 -0.007930 12 H -0.038452 0.361589 0.000189 0.007083 -0.007940 -0.000146 13 C -0.030318 -0.035161 0.370463 -0.024996 -0.000125 0.005611 14 H 0.000900 0.001660 -0.037723 0.003485 0.000016 -0.000186 15 H 0.001874 0.002238 -0.034161 -0.005819 -0.000001 -0.000058 16 C -0.025016 0.370787 -0.035100 -0.030358 0.005616 -0.000123 17 H 0.003467 -0.037729 0.001636 0.000904 -0.000186 0.000016 18 H -0.005784 -0.034217 0.002272 0.001857 -0.000059 -0.000001 19 O 0.001862 -0.019722 -0.000139 0.002348 0.000289 -0.000018 20 O 0.002295 -0.000123 -0.019849 0.001860 -0.000018 0.000299 21 C 0.001751 0.000930 0.000937 0.001770 0.000089 0.000091 22 H 0.000186 -0.000091 -0.000092 0.000188 0.000001 0.000001 23 H -0.000244 0.000399 0.000405 -0.000248 0.000199 0.000200 7 8 9 10 11 12 1 C -0.013180 -0.000330 -0.026863 0.001127 0.007085 -0.038452 2 C 0.108528 -0.024514 -0.005275 0.001533 0.000192 0.361589 3 C -0.005347 0.001536 0.108966 -0.024664 0.361578 0.000189 4 C -0.027045 0.001133 -0.013455 -0.000300 -0.038463 0.007083 5 H 0.000188 -0.000105 0.000246 0.000011 -0.000146 -0.007940 6 H 0.000242 0.000011 0.000176 -0.000105 -0.007930 -0.000146 7 C 4.911886 0.364676 0.514010 -0.044627 0.000939 -0.008796 8 H 0.364676 0.562799 -0.044687 -0.000389 -0.000045 0.000061 9 C 0.514010 -0.044687 4.912522 0.364577 -0.008869 0.000926 10 H -0.044627 -0.000389 0.364577 0.563108 0.000048 -0.000044 11 H 0.000939 -0.000045 -0.008869 0.000048 0.610681 -0.000004 12 H -0.008796 0.000061 0.000926 -0.000044 -0.000004 0.610710 13 C -0.008790 0.000187 -0.016194 -0.002048 -0.053165 0.005228 14 H 0.000500 -0.000512 -0.005282 0.007799 -0.001188 -0.000164 15 H 0.000382 0.000015 0.002081 -0.000268 -0.000558 -0.000109 16 C -0.015869 -0.002075 -0.008734 0.000173 0.005229 -0.053201 17 H -0.005321 0.007816 0.000496 -0.000516 -0.000165 -0.001181 18 H 0.002067 -0.000268 0.000385 0.000014 -0.000109 -0.000558 19 O 0.236949 -0.034747 -0.040422 0.002167 -0.000012 0.000712 20 O -0.040415 0.002165 0.236822 -0.034770 0.000717 -0.000012 21 C -0.061403 0.005580 -0.061486 0.005571 -0.000075 -0.000074 22 H 0.004980 0.000408 0.005021 0.000412 0.000000 0.000000 23 H 0.004518 -0.000341 0.004484 -0.000343 0.000002 0.000002 13 14 15 16 17 18 1 C -0.030318 0.000900 0.001874 -0.025016 0.003467 -0.005784 2 C -0.035161 0.001660 0.002238 0.370787 -0.037729 -0.034217 3 C 0.370463 -0.037723 -0.034161 -0.035100 0.001636 0.002272 4 C -0.024996 0.003485 -0.005819 -0.030358 0.000904 0.001857 5 H -0.000125 0.000016 -0.000001 0.005616 -0.000186 -0.000059 6 H 0.005611 -0.000186 -0.000058 -0.000123 0.000016 -0.000001 7 C -0.008790 0.000500 0.000382 -0.015869 -0.005321 0.002067 8 H 0.000187 -0.000512 0.000015 -0.002075 0.007816 -0.000268 9 C -0.016194 -0.005282 0.002081 -0.008734 0.000496 0.000385 10 H -0.002048 0.007799 -0.000268 0.000173 -0.000516 0.000014 11 H -0.053165 -0.001188 -0.000558 0.005229 -0.000165 -0.000109 12 H 0.005228 -0.000164 -0.000109 -0.053201 -0.001181 -0.000558 13 C 5.077167 0.356816 0.368151 0.329010 -0.028666 -0.035370 14 H 0.356816 0.625531 -0.043493 -0.028693 -0.011512 0.004720 15 H 0.368151 -0.043493 0.601946 -0.035319 0.004730 -0.010631 16 C 0.329010 -0.028693 -0.035319 5.076735 0.356808 0.368186 17 H -0.028666 -0.011512 0.004730 0.356808 0.625626 -0.043552 18 H -0.035370 0.004720 -0.010631 0.368186 -0.043552 0.602081 19 O 0.000169 -0.000004 -0.000001 0.000364 0.000144 -0.000024 20 O 0.000376 0.000143 -0.000024 0.000166 -0.000004 -0.000001 21 C -0.000007 -0.000011 0.000001 -0.000006 -0.000011 0.000001 22 H 0.000003 0.000000 0.000000 0.000003 0.000000 0.000000 23 H -0.000008 -0.000001 0.000000 -0.000007 -0.000001 0.000000 19 20 21 22 23 1 C 0.001862 0.002295 0.001751 0.000186 -0.000244 2 C -0.019722 -0.000123 0.000930 -0.000091 0.000399 3 C -0.000139 -0.019849 0.000937 -0.000092 0.000405 4 C 0.002348 0.001860 0.001770 0.000188 -0.000248 5 H 0.000289 -0.000018 0.000089 0.000001 0.000199 6 H -0.000018 0.000299 0.000091 0.000001 0.000200 7 C 0.236949 -0.040415 -0.061403 0.004980 0.004518 8 H -0.034747 0.002165 0.005580 0.000408 -0.000341 9 C -0.040422 0.236822 -0.061486 0.005021 0.004484 10 H 0.002167 -0.034770 0.005571 0.000412 -0.000343 11 H -0.000012 0.000717 -0.000075 0.000000 0.000002 12 H 0.000712 -0.000012 -0.000074 0.000000 0.000002 13 C 0.000169 0.000376 -0.000007 0.000003 -0.000008 14 H -0.000004 0.000143 -0.000011 0.000000 -0.000001 15 H -0.000001 -0.000024 0.000001 0.000000 0.000000 16 C 0.000364 0.000166 -0.000006 0.000003 -0.000007 17 H 0.000144 -0.000004 -0.000011 0.000000 -0.000001 18 H -0.000024 -0.000001 0.000001 0.000000 0.000000 19 O 8.192299 -0.043382 0.264761 -0.045769 -0.038170 20 O -0.043382 8.192720 0.264997 -0.045849 -0.038176 21 C 0.264761 0.264997 4.648571 0.348148 0.368776 22 H -0.045769 -0.045849 0.348148 0.672616 -0.071899 23 H -0.038170 -0.038176 0.368776 -0.071899 0.621181 Mulliken charges: 1 1 C -0.105177 2 C -0.147243 3 C -0.147292 4 C -0.105349 5 H 0.121982 6 H 0.121983 7 C 0.080928 8 H 0.161626 9 C 0.080557 10 H 0.161533 11 H 0.124255 12 H 0.124180 13 C -0.278337 14 H 0.127198 15 H 0.149024 16 C -0.278574 17 H 0.127200 18 H 0.148990 19 O -0.479655 20 O -0.479937 21 C 0.211100 22 H 0.131734 23 H 0.149272 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.016804 2 C -0.023062 3 C -0.023036 4 C 0.016634 7 C 0.242554 9 C 0.242090 13 C -0.002115 16 C -0.002383 19 O -0.479655 20 O -0.479937 21 C 0.492106 Electronic spatial extent (au): = 1486.3864 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1693 Y= -0.0009 Z= -0.9704 Tot= 0.9850 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.9401 YY= -66.3602 ZZ= -62.1047 XY= 0.0072 XZ= -3.1758 YZ= -0.0032 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1949 YY= -2.2252 ZZ= 2.0303 XY= 0.0072 XZ= -3.1758 YZ= -0.0032 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -27.9045 YYY= -0.0009 ZZZ= -1.7103 XYY= 4.0855 XXY= -0.0170 XXZ= 0.7809 XZZ= -10.9914 YZZ= -0.0154 YYZ= -2.8459 XYZ= 0.0128 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1036.9942 YYYY= -454.1318 ZZZZ= -378.8689 XXXY= 0.0892 XXXZ= -18.1969 YYYX= -0.0171 YYYZ= -0.0001 ZZZX= -9.4912 ZZZY= -0.0045 XXYY= -280.9266 XXZZ= -256.2799 YYZZ= -135.0913 XXYZ= 0.0051 YYXZ= -1.4291 ZZXY= -0.0013 N-N= 6.485623285708D+02 E-N=-2.462195251371D+03 KE= 4.958641848105D+02 A SLIP OF THE FOOT YOU MAY SOON RECOVER, BUT A SLIP OF THE TONGUE YOU MAY NEVER GET OVER. -- BEN FRANKLIN Error termination request processed by link 9999. Error termination via Lnk1e in C:\G09W\l9999.exe at Fri Feb 09 13:28:21 2018. Job cpu time: 0 days 0 hours 14 minutes 43.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1