Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 772. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 20-Mar-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State St ructures\Exercise 2 Attempt 2\Endo\lb3714_ex2_endo_product_b3lyp_631g.chk Default route: MaxDisk=10GB --------------------------------------------------------------------- # opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine --------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=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; 1/14=-1,18=20,19=15,26=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 -0.34056 0.63467 0. C -0.34116 -1.97001 -0.00238 C 0.81065 0.11216 -0.90239 H 0.78699 0.5674 -1.91022 C 0.81076 -1.44651 -0.90331 H 0.78824 -1.90036 -1.91176 H -0.32454 -3.07612 0.04231 H -0.32326 1.7407 0.04668 C -1.65726 -1.43997 -0.63735 H -1.77314 -1.83081 -1.66198 H -2.51891 -1.82324 -0.0625 C -1.65719 0.10654 -0.63553 H -1.77392 0.5 -1.65902 H -2.51822 0.4885 -0.05886 C -0.21778 0.00176 1.37024 H -0.13897 0.63987 2.23571 C -0.21737 -1.33963 1.36897 H -0.1403 -1.97931 2.23342 O 2.10639 0.48423 -0.3846 O 2.10564 -1.81932 -0.38399 C 2.70712 -0.66742 0.23667 H 2.48521 -0.66736 1.313 H 3.77085 -0.66773 -0.03603 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.5533 estimate D2E/DX2 ! ! R2 R(1,8) 1.1071 estimate D2E/DX2 ! ! R3 R(1,12) 1.5545 estimate D2E/DX2 ! ! R4 R(1,15) 1.5143 estimate D2E/DX2 ! ! R5 R(2,5) 1.5533 estimate D2E/DX2 ! ! R6 R(2,7) 1.1071 estimate D2E/DX2 ! ! R7 R(2,9) 1.5544 estimate D2E/DX2 ! ! R8 R(2,17) 1.5144 estimate D2E/DX2 ! ! R9 R(3,4) 1.1061 estimate D2E/DX2 ! ! R10 R(3,5) 1.5587 estimate D2E/DX2 ! ! R11 R(3,19) 1.4441 estimate D2E/DX2 ! ! R12 R(5,6) 1.1061 estimate D2E/DX2 ! ! R13 R(5,20) 1.4441 estimate D2E/DX2 ! ! R14 R(9,10) 1.1028 estimate D2E/DX2 ! ! R15 R(9,11) 1.1044 estimate D2E/DX2 ! ! R16 R(9,12) 1.5465 estimate D2E/DX2 ! ! R17 R(12,13) 1.1027 estimate D2E/DX2 ! ! R18 R(12,14) 1.1045 estimate D2E/DX2 ! ! R19 R(15,16) 1.0782 estimate D2E/DX2 ! ! R20 R(15,17) 1.3414 estimate D2E/DX2 ! ! R21 R(17,18) 1.0782 estimate D2E/DX2 ! ! R22 R(19,21) 1.4399 estimate D2E/DX2 ! ! R23 R(20,21) 1.4401 estimate D2E/DX2 ! ! R24 R(21,22) 1.099 estimate D2E/DX2 ! ! R25 R(21,23) 1.0981 estimate D2E/DX2 ! ! A1 A(3,1,8) 110.4247 estimate D2E/DX2 ! ! A2 A(3,1,12) 106.0182 estimate D2E/DX2 ! ! A3 A(3,1,15) 108.9654 estimate D2E/DX2 ! ! A4 A(8,1,12) 111.7083 estimate D2E/DX2 ! ! A5 A(8,1,15) 112.2168 estimate D2E/DX2 ! ! A6 A(12,1,15) 107.2541 estimate D2E/DX2 ! ! A7 A(5,2,7) 110.4259 estimate D2E/DX2 ! ! A8 A(5,2,9) 106.0244 estimate D2E/DX2 ! ! A9 A(5,2,17) 108.925 estimate D2E/DX2 ! ! A10 A(7,2,9) 111.7072 estimate D2E/DX2 ! ! A11 A(7,2,17) 112.2164 estimate D2E/DX2 ! ! A12 A(9,2,17) 107.2885 estimate D2E/DX2 ! ! A13 A(1,3,4) 112.0264 estimate D2E/DX2 ! ! A14 A(1,3,5) 109.6817 estimate D2E/DX2 ! ! A15 A(1,3,19) 111.7172 estimate D2E/DX2 ! ! A16 A(4,3,5) 114.2694 estimate D2E/DX2 ! ! A17 A(4,3,19) 103.8772 estimate D2E/DX2 ! ! A18 A(5,3,19) 104.9392 estimate D2E/DX2 ! ! A19 A(2,5,3) 109.6721 estimate D2E/DX2 ! ! A20 A(2,5,6) 112.0507 estimate D2E/DX2 ! ! A21 A(2,5,20) 111.6777 estimate D2E/DX2 ! ! A22 A(3,5,6) 114.2583 estimate D2E/DX2 ! ! A23 A(3,5,20) 104.9526 estimate D2E/DX2 ! ! A24 A(6,5,20) 103.8981 estimate D2E/DX2 ! ! A25 A(2,9,10) 110.3448 estimate D2E/DX2 ! ! A26 A(2,9,11) 109.2448 estimate D2E/DX2 ! ! A27 A(2,9,12) 109.9053 estimate D2E/DX2 ! ! A28 A(10,9,11) 106.1788 estimate D2E/DX2 ! ! A29 A(10,9,12) 110.8256 estimate D2E/DX2 ! ! A30 A(11,9,12) 110.2707 estimate D2E/DX2 ! ! A31 A(1,12,9) 109.8937 estimate D2E/DX2 ! ! A32 A(1,12,13) 110.3593 estimate D2E/DX2 ! ! A33 A(1,12,14) 109.2299 estimate D2E/DX2 ! ! A34 A(9,12,13) 110.8371 estimate D2E/DX2 ! ! A35 A(9,12,14) 110.268 estimate D2E/DX2 ! ! A36 A(13,12,14) 106.1822 estimate D2E/DX2 ! ! A37 A(1,15,16) 119.0062 estimate D2E/DX2 ! ! A38 A(1,15,17) 114.6524 estimate D2E/DX2 ! ! A39 A(16,15,17) 126.3412 estimate D2E/DX2 ! ! A40 A(2,17,15) 114.6517 estimate D2E/DX2 ! ! A41 A(2,17,18) 119.0086 estimate D2E/DX2 ! ! A42 A(15,17,18) 126.3396 estimate D2E/DX2 ! ! A43 A(3,19,21) 108.8431 estimate D2E/DX2 ! ! A44 A(5,20,21) 108.8442 estimate D2E/DX2 ! ! A45 A(19,21,20) 106.234 estimate D2E/DX2 ! ! A46 A(19,21,22) 109.7738 estimate D2E/DX2 ! ! A47 A(19,21,23) 107.2908 estimate D2E/DX2 ! ! A48 A(20,21,22) 109.7438 estimate D2E/DX2 ! ! A49 A(20,21,23) 107.2976 estimate D2E/DX2 ! ! A50 A(22,21,23) 116.0279 estimate D2E/DX2 ! ! D1 D(8,1,3,4) -54.5972 estimate D2E/DX2 ! ! D2 D(8,1,3,5) 177.4066 estimate D2E/DX2 ! ! D3 D(8,1,3,19) 61.4829 estimate D2E/DX2 ! ! D4 D(12,1,3,4) 66.5706 estimate D2E/DX2 ! ! D5 D(12,1,3,5) -61.4256 estimate D2E/DX2 ! ! D6 D(12,1,3,19) -177.3493 estimate D2E/DX2 ! ! D7 D(15,1,3,4) -178.281 estimate D2E/DX2 ! ! D8 D(15,1,3,5) 53.7228 estimate D2E/DX2 ! ! D9 D(15,1,3,19) -62.2009 estimate D2E/DX2 ! ! D10 D(3,1,12,9) 61.5229 estimate D2E/DX2 ! ! D11 D(3,1,12,13) -61.0096 estimate D2E/DX2 ! ! D12 D(3,1,12,14) -177.3864 estimate D2E/DX2 ! ! D13 D(8,1,12,9) -178.1403 estimate D2E/DX2 ! ! D14 D(8,1,12,13) 59.3272 estimate D2E/DX2 ! ! D15 D(8,1,12,14) -57.0496 estimate D2E/DX2 ! ! D16 D(15,1,12,9) -54.7869 estimate D2E/DX2 ! ! D17 D(15,1,12,13) -177.3195 estimate D2E/DX2 ! ! D18 D(15,1,12,14) 66.3037 estimate D2E/DX2 ! ! D19 D(3,1,15,16) 123.2662 estimate D2E/DX2 ! ! D20 D(3,1,15,17) -56.6323 estimate D2E/DX2 ! ! D21 D(8,1,15,16) 0.6534 estimate D2E/DX2 ! ! D22 D(8,1,15,17) -179.245 estimate D2E/DX2 ! ! D23 D(12,1,15,16) -122.3866 estimate D2E/DX2 ! ! D24 D(12,1,15,17) 57.715 estimate D2E/DX2 ! ! D25 D(7,2,5,3) -177.4648 estimate D2E/DX2 ! ! D26 D(7,2,5,6) 54.5426 estimate D2E/DX2 ! ! D27 D(7,2,5,20) -61.5539 estimate D2E/DX2 ! ! D28 D(9,2,5,3) 61.3642 estimate D2E/DX2 ! ! D29 D(9,2,5,6) -66.6284 estimate D2E/DX2 ! ! D30 D(9,2,5,20) 177.2751 estimate D2E/DX2 ! ! D31 D(17,2,5,3) -53.808 estimate D2E/DX2 ! ! D32 D(17,2,5,6) 178.1995 estimate D2E/DX2 ! ! D33 D(17,2,5,20) 62.103 estimate D2E/DX2 ! ! D34 D(5,2,9,10) 60.9547 estimate D2E/DX2 ! ! D35 D(5,2,9,11) 177.3279 estimate D2E/DX2 ! ! D36 D(5,2,9,12) -61.5614 estimate D2E/DX2 ! ! D37 D(7,2,9,10) -59.3868 estimate D2E/DX2 ! ! D38 D(7,2,9,11) 56.9864 estimate D2E/DX2 ! ! D39 D(7,2,9,12) 178.097 estimate D2E/DX2 ! ! D40 D(17,2,9,10) 177.2374 estimate D2E/DX2 ! ! D41 D(17,2,9,11) -66.3894 estimate D2E/DX2 ! ! D42 D(17,2,9,12) 54.7213 estimate D2E/DX2 ! ! D43 D(5,2,17,15) 56.7387 estimate D2E/DX2 ! ! D44 D(5,2,17,18) -123.3446 estimate D2E/DX2 ! ! D45 D(7,2,17,15) 179.3243 estimate D2E/DX2 ! ! D46 D(7,2,17,18) -0.759 estimate D2E/DX2 ! ! D47 D(9,2,17,15) -57.6136 estimate D2E/DX2 ! ! D48 D(9,2,17,18) 122.3032 estimate D2E/DX2 ! ! D49 D(1,3,5,2) 0.0451 estimate D2E/DX2 ! ! D50 D(1,3,5,6) 126.8015 estimate D2E/DX2 ! ! D51 D(1,3,5,20) -120.0546 estimate D2E/DX2 ! ! D52 D(4,3,5,2) -126.6953 estimate D2E/DX2 ! ! D53 D(4,3,5,6) 0.0612 estimate D2E/DX2 ! ! D54 D(4,3,5,20) 113.2051 estimate D2E/DX2 ! ! D55 D(19,3,5,2) 120.1887 estimate D2E/DX2 ! ! D56 D(19,3,5,6) -113.0549 estimate D2E/DX2 ! ! D57 D(19,3,5,20) 0.089 estimate D2E/DX2 ! ! D58 D(1,3,19,21) 103.6911 estimate D2E/DX2 ! ! D59 D(4,3,19,21) -135.3634 estimate D2E/DX2 ! ! D60 D(5,3,19,21) -15.091 estimate D2E/DX2 ! ! D61 D(2,5,20,21) -103.8172 estimate D2E/DX2 ! ! D62 D(3,5,20,21) 14.9408 estimate D2E/DX2 ! ! D63 D(6,5,20,21) 135.2162 estimate D2E/DX2 ! ! D64 D(2,9,12,1) 0.0324 estimate D2E/DX2 ! ! D65 D(2,9,12,13) 122.2818 estimate D2E/DX2 ! ! D66 D(2,9,12,14) -120.4325 estimate D2E/DX2 ! ! D67 D(10,9,12,1) -122.1989 estimate D2E/DX2 ! ! D68 D(10,9,12,13) 0.0505 estimate D2E/DX2 ! ! D69 D(10,9,12,14) 117.3362 estimate D2E/DX2 ! ! D70 D(11,9,12,1) 120.525 estimate D2E/DX2 ! ! D71 D(11,9,12,13) -117.2256 estimate D2E/DX2 ! ! D72 D(11,9,12,14) 0.0601 estimate D2E/DX2 ! ! D73 D(1,15,17,2) -0.0587 estimate D2E/DX2 ! ! D74 D(1,15,17,18) -179.9683 estimate D2E/DX2 ! ! D75 D(16,15,17,2) -179.9484 estimate D2E/DX2 ! ! D76 D(16,15,17,18) 0.142 estimate D2E/DX2 ! ! D77 D(3,19,21,20) 24.6813 estimate D2E/DX2 ! ! D78 D(3,19,21,22) -93.9105 estimate D2E/DX2 ! ! D79 D(3,19,21,23) 139.1992 estimate D2E/DX2 ! ! D80 D(5,20,21,19) -24.6188 estimate D2E/DX2 ! ! D81 D(5,20,21,22) 93.9928 estimate D2E/DX2 ! ! D82 D(5,20,21,23) -139.1321 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.340557 0.634675 0.000000 2 6 0 -0.341155 -1.970005 -0.002376 3 6 0 0.810650 0.112158 -0.902391 4 1 0 0.786988 0.567399 -1.910224 5 6 0 0.810762 -1.446507 -0.903306 6 1 0 0.788240 -1.900361 -1.911760 7 1 0 -0.324538 -3.076120 0.042305 8 1 0 -0.323261 1.740702 0.046677 9 6 0 -1.657257 -1.439965 -0.637347 10 1 0 -1.773135 -1.830811 -1.661984 11 1 0 -2.518908 -1.823241 -0.062502 12 6 0 -1.657185 0.106540 -0.635528 13 1 0 -1.773916 0.499998 -1.659020 14 1 0 -2.518224 0.488499 -0.058862 15 6 0 -0.217782 0.001759 1.370243 16 1 0 -0.138967 0.639874 2.235713 17 6 0 -0.217366 -1.339631 1.368967 18 1 0 -0.140297 -1.979311 2.233423 19 8 0 2.106390 0.484233 -0.384603 20 8 0 2.105643 -1.819324 -0.383985 21 6 0 2.707119 -0.667424 0.236670 22 1 0 2.485214 -0.667363 1.313000 23 1 0 3.770854 -0.667731 -0.036026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.604681 0.000000 3 C 1.553258 2.544029 0.000000 4 H 2.219198 3.369126 1.106134 0.000000 5 C 2.544173 1.553267 1.558665 2.251725 0.000000 6 H 3.369780 2.219489 2.251569 2.467761 1.106106 7 H 3.711071 1.107142 3.513719 4.280548 2.199710 8 H 1.107147 3.711074 2.199691 2.537470 3.513798 9 C 2.538512 1.554431 2.927439 3.409408 2.482316 10 H 3.300468 2.196415 3.320852 3.516712 2.720258 11 H 3.284885 2.183521 3.941718 4.478636 3.454791 12 C 1.554455 2.538672 2.482228 2.794856 2.928211 13 H 2.196589 3.301240 2.720825 2.574078 3.322732 14 H 2.183361 3.284366 3.454646 3.789221 3.942015 15 C 1.514339 2.405651 2.496943 3.477208 2.885204 16 H 2.244789 3.444037 3.320836 4.248698 3.886954 17 C 2.405646 1.514357 2.885061 3.924103 2.496336 18 H 3.444010 2.244822 3.887399 4.951303 3.320762 19 O 2.481552 3.487099 1.444121 2.018727 2.382323 20 O 3.486180 2.480958 2.382514 3.124853 1.444093 21 C 3.322620 3.323527 2.345592 3.133823 2.345780 22 H 3.377018 3.378676 2.884402 3.846788 2.884938 23 H 4.312918 4.313429 3.181450 3.733848 3.181322 6 7 8 9 10 6 H 0.000000 7 H 2.537529 0.000000 8 H 4.281151 4.816824 0.000000 9 C 2.795809 2.216996 3.516259 0.000000 10 H 2.574464 2.560045 4.216321 1.102755 0.000000 11 H 3.789846 2.529022 4.187419 1.104441 1.764817 12 C 3.411235 3.516352 2.217035 1.546506 2.195538 13 H 3.519978 4.217087 2.559912 2.195651 2.330811 14 H 4.480244 4.186765 2.529232 2.189722 2.916223 15 C 3.924498 3.353827 2.187893 2.860258 3.869346 16 H 4.951165 4.319038 2.457166 3.858161 4.895593 17 C 3.476900 2.187901 3.353821 2.471568 3.442142 18 H 4.248642 2.457221 4.319008 3.291410 4.226394 19 O 3.123462 4.332179 2.769101 4.234555 4.694874 20 O 2.018964 2.768942 4.331146 3.790451 4.083911 21 C 3.133366 3.876924 3.875354 4.517577 5.003102 22 H 3.846957 3.912989 3.910228 4.643364 5.323314 23 H 3.732793 4.751706 4.750702 5.515643 5.893412 11 12 13 14 15 11 H 0.000000 12 C 2.189744 0.000000 13 H 2.915703 1.102711 0.000000 14 H 2.311743 1.104457 1.764832 0.000000 15 C 3.267807 2.471028 3.441835 2.751598 0.000000 16 H 4.124663 3.291422 4.226295 3.308905 1.078166 17 C 2.753194 2.860505 3.869856 3.267216 1.341391 18 H 3.309595 3.857798 4.895590 4.123008 2.162342 19 O 5.178954 3.790793 4.084258 4.636074 2.951955 20 O 4.635713 4.234513 4.696376 5.178021 3.433943 21 C 5.360669 4.517400 5.003618 5.359823 3.207466 22 H 5.316888 4.642753 5.323140 5.315300 2.785173 23 H 6.395077 5.515660 5.894249 6.394520 4.281942 16 17 18 19 20 16 H 0.000000 17 C 2.162368 0.000000 18 H 2.619186 1.078153 0.000000 19 O 3.454259 3.435306 4.239188 0.000000 20 O 4.236596 2.949460 3.452632 2.303557 0.000000 21 C 3.715563 3.207269 3.716968 1.439850 1.440090 22 H 3.073531 2.785501 3.075987 2.086034 2.085868 23 H 4.707157 4.281513 4.708263 2.054013 2.054305 21 22 23 21 C 0.000000 22 H 1.098967 0.000000 23 H 1.098133 1.863529 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 0.723480 -1.302231 0.100102 2 6 0 0.724078 1.302449 0.097726 3 6 0 -0.427727 -0.779714 -0.802289 4 1 0 -0.404065 -1.234955 -1.810122 5 6 0 -0.427839 0.778951 -0.803204 6 1 0 -0.405317 1.232805 -1.811658 7 1 0 0.707461 2.408564 0.142407 8 1 0 0.706184 -2.408258 0.146779 9 6 0 2.040180 0.772409 -0.537245 10 1 0 2.156058 1.163255 -1.561882 11 1 0 2.901831 1.155685 0.037600 12 6 0 2.040108 -0.774096 -0.535426 13 1 0 2.156839 -1.167554 -1.558918 14 1 0 2.901147 -1.156055 0.041240 15 6 0 0.600705 -0.669315 1.470345 16 1 0 0.521890 -1.307430 2.335815 17 6 0 0.600289 0.672075 1.469069 18 1 0 0.523220 1.311755 2.333525 19 8 0 -1.723467 -1.151789 -0.284501 20 8 0 -1.722720 1.151768 -0.283883 21 6 0 -2.324196 -0.000132 0.336772 22 1 0 -2.102291 -0.000193 1.413102 23 1 0 -3.387931 0.000175 0.064076 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0269104 1.1691340 1.0618060 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 673.4262764599 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= 225 RedAO= T EigKep= 8.32D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 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. 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) = -500.597619395 A.U. after 13 cycles NFock= 13 Conv=0.29D-08 -V/T= 2.0096 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.14383 -19.14378 -10.27125 -10.24017 -10.23999 Alpha occ. eigenvalues -- -10.19495 -10.19492 -10.18969 -10.18950 -10.18458 Alpha occ. eigenvalues -- -10.18375 -1.06258 -0.97522 -0.86238 -0.74945 Alpha occ. eigenvalues -- -0.74911 -0.74101 -0.63555 -0.60856 -0.59274 Alpha occ. eigenvalues -- -0.59186 -0.52507 -0.49622 -0.49560 -0.47680 Alpha occ. eigenvalues -- -0.46056 -0.42971 -0.42407 -0.41196 -0.39935 Alpha occ. eigenvalues -- -0.38806 -0.37961 -0.37530 -0.34927 -0.34136 Alpha occ. eigenvalues -- -0.31719 -0.30617 -0.30421 -0.26383 -0.25413 Alpha occ. eigenvalues -- -0.23243 Alpha virt. eigenvalues -- 0.01354 0.07634 0.09002 0.11830 0.12012 Alpha virt. eigenvalues -- 0.13789 0.13844 0.14082 0.15894 0.15985 Alpha virt. eigenvalues -- 0.16370 0.18070 0.18337 0.19299 0.20188 Alpha virt. eigenvalues -- 0.20940 0.21902 0.22483 0.23184 0.23841 Alpha virt. eigenvalues -- 0.25269 0.28513 0.30430 0.34159 0.40660 Alpha virt. eigenvalues -- 0.40922 0.47670 0.50482 0.52285 0.52813 Alpha virt. eigenvalues -- 0.53396 0.55600 0.55971 0.57947 0.59499 Alpha virt. eigenvalues -- 0.60064 0.61224 0.63365 0.64046 0.65138 Alpha virt. eigenvalues -- 0.67686 0.68227 0.69709 0.72222 0.74128 Alpha virt. eigenvalues -- 0.78796 0.79178 0.80072 0.80825 0.82026 Alpha virt. eigenvalues -- 0.82820 0.83072 0.83766 0.84584 0.84605 Alpha virt. eigenvalues -- 0.86791 0.87897 0.88295 0.90115 0.91690 Alpha virt. eigenvalues -- 0.92948 0.93219 0.95630 0.97153 1.00573 Alpha virt. eigenvalues -- 1.04006 1.07715 1.09475 1.12345 1.14873 Alpha virt. eigenvalues -- 1.18269 1.20183 1.24042 1.26810 1.27025 Alpha virt. eigenvalues -- 1.37533 1.37577 1.42656 1.44245 1.46929 Alpha virt. eigenvalues -- 1.52457 1.53634 1.61525 1.61993 1.64042 Alpha virt. eigenvalues -- 1.64280 1.65084 1.68355 1.71260 1.71565 Alpha virt. eigenvalues -- 1.74668 1.75587 1.77991 1.78754 1.83131 Alpha virt. eigenvalues -- 1.85289 1.87453 1.89407 1.89648 1.91522 Alpha virt. eigenvalues -- 1.93850 1.94643 1.95979 1.96524 1.96642 Alpha virt. eigenvalues -- 2.00392 2.01572 2.03297 2.03497 2.04066 Alpha virt. eigenvalues -- 2.08581 2.10515 2.10613 2.15991 2.18561 Alpha virt. eigenvalues -- 2.20899 2.22591 2.23320 2.27456 2.28782 Alpha virt. eigenvalues -- 2.29864 2.34433 2.34783 2.35285 2.36713 Alpha virt. eigenvalues -- 2.40022 2.41674 2.43602 2.44906 2.46636 Alpha virt. eigenvalues -- 2.47416 2.47693 2.51438 2.54018 2.56592 Alpha virt. eigenvalues -- 2.57654 2.58454 2.61206 2.61675 2.63118 Alpha virt. eigenvalues -- 2.64306 2.64558 2.70240 2.71921 2.73639 Alpha virt. eigenvalues -- 2.74874 2.76238 2.76652 2.77044 2.80008 Alpha virt. eigenvalues -- 2.82611 2.83787 2.88012 2.90343 2.90667 Alpha virt. eigenvalues -- 2.92127 2.95415 3.00206 3.00751 3.09737 Alpha virt. eigenvalues -- 3.22301 3.23202 3.28330 3.29354 3.31523 Alpha virt. eigenvalues -- 3.34377 3.38457 3.40572 3.40735 3.41054 Alpha virt. eigenvalues -- 3.44915 3.53663 3.70197 4.04630 4.26567 Alpha virt. eigenvalues -- 4.32332 4.40250 4.45836 4.57934 4.63319 Alpha virt. eigenvalues -- 4.70346 4.77459 4.85374 5.17528 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.045872 0.004994 0.338363 -0.056082 -0.048774 0.002690 2 C 0.004994 5.045746 -0.048817 0.002687 0.338325 -0.056055 3 C 0.338363 -0.048817 4.854777 0.375989 0.323261 -0.032161 4 H -0.056082 0.002687 0.375989 0.647143 -0.032137 -0.005649 5 C -0.048774 0.338325 0.323261 -0.032137 4.854892 0.375954 6 H 0.002690 -0.056055 -0.032161 -0.005649 0.375954 0.647207 7 H 0.000009 0.378972 0.005133 -0.000151 -0.035304 -0.004351 8 H 0.378969 0.000010 -0.035320 -0.004346 0.005132 -0.000151 9 C -0.044877 0.325337 -0.014501 0.000383 -0.037361 -0.000604 10 H 0.001139 -0.034675 0.001434 -0.000349 -0.005483 0.005164 11 H 0.001638 -0.025239 0.000238 0.000021 0.003785 -0.000212 12 C 0.325150 -0.044807 -0.037335 -0.000605 -0.014498 0.000387 13 H -0.034636 0.001141 -0.005482 0.005163 0.001434 -0.000347 14 H -0.025254 0.001623 0.003785 -0.000212 0.000237 0.000021 15 C 0.357432 -0.045733 -0.027805 0.005444 -0.027075 0.000721 16 H -0.042631 0.004986 0.002059 -0.000176 0.000150 0.000017 17 C -0.045720 0.357397 -0.027035 0.000720 -0.027800 0.005446 18 H 0.004986 -0.042623 0.000151 0.000017 0.002064 -0.000176 19 O -0.051057 0.000137 0.231509 -0.042213 -0.034942 0.002215 20 O 0.000114 -0.051163 -0.034893 0.002221 0.231471 -0.042209 21 C -0.000624 -0.000595 -0.052701 0.006121 -0.052716 0.006110 22 H 0.002864 0.002863 0.000533 -0.000471 0.000564 -0.000472 23 H -0.000374 -0.000374 0.003392 0.000118 0.003372 0.000121 7 8 9 10 11 12 1 C 0.000009 0.378969 -0.044877 0.001139 0.001638 0.325150 2 C 0.378972 0.000010 0.325337 -0.034675 -0.025239 -0.044807 3 C 0.005133 -0.035320 -0.014501 0.001434 0.000238 -0.037335 4 H -0.000151 -0.004346 0.000383 -0.000349 0.000021 -0.000605 5 C -0.035304 0.005132 -0.037361 -0.005483 0.003785 -0.014498 6 H -0.004351 -0.000151 -0.000604 0.005164 -0.000212 0.000387 7 H 0.637790 0.000001 -0.034394 -0.002160 -0.002904 0.005259 8 H 0.000001 0.637779 0.005260 -0.000153 -0.000136 -0.034378 9 C -0.034394 0.005260 5.010383 0.369018 0.373738 0.352949 10 H -0.002160 -0.000153 0.369018 0.643545 -0.038062 -0.033175 11 H -0.002904 -0.000136 0.373738 -0.038062 0.627444 -0.031922 12 C 0.005259 -0.034378 0.352949 -0.033175 -0.031922 5.010544 13 H -0.000153 -0.002165 -0.033157 -0.010531 0.004697 0.368996 14 H -0.000136 -0.002898 -0.031915 0.004702 -0.012646 0.373730 15 C 0.006190 -0.035998 -0.030704 0.001073 0.002136 -0.033980 16 H -0.000133 -0.006589 -0.000012 0.000020 -0.000020 0.002836 17 C -0.035999 0.006186 -0.034006 0.005174 -0.005086 -0.030786 18 H -0.006592 -0.000133 0.002830 -0.000201 0.000664 -0.000015 19 O -0.000061 0.000411 0.000230 0.000001 0.000001 0.002935 20 O 0.000409 -0.000061 0.002939 0.000060 -0.000068 0.000231 21 C -0.000346 -0.000347 -0.000046 -0.000005 0.000002 -0.000045 22 H 0.000111 0.000111 -0.000111 -0.000004 0.000002 -0.000112 23 H -0.000002 -0.000002 0.000013 0.000000 0.000000 0.000013 13 14 15 16 17 18 1 C -0.034636 -0.025254 0.357432 -0.042631 -0.045720 0.004986 2 C 0.001141 0.001623 -0.045733 0.004986 0.357397 -0.042623 3 C -0.005482 0.003785 -0.027805 0.002059 -0.027035 0.000151 4 H 0.005163 -0.000212 0.005444 -0.000176 0.000720 0.000017 5 C 0.001434 0.000237 -0.027075 0.000150 -0.027800 0.002064 6 H -0.000347 0.000021 0.000721 0.000017 0.005446 -0.000176 7 H -0.000153 -0.000136 0.006190 -0.000133 -0.035999 -0.006592 8 H -0.002165 -0.002898 -0.035998 -0.006589 0.006186 -0.000133 9 C -0.033157 -0.031915 -0.030704 -0.000012 -0.034006 0.002830 10 H -0.010531 0.004702 0.001073 0.000020 0.005174 -0.000201 11 H 0.004697 -0.012646 0.002136 -0.000020 -0.005086 0.000664 12 C 0.368996 0.373730 -0.033980 0.002836 -0.030786 -0.000015 13 H 0.643520 -0.038056 0.005170 -0.000202 0.001076 0.000020 14 H -0.038056 0.627458 -0.005104 0.000665 0.002147 -0.000020 15 C 0.005170 -0.005104 4.902222 0.380123 0.652378 -0.045317 16 H -0.000202 0.000665 0.380123 0.621765 -0.045304 -0.006386 17 C 0.001076 0.002147 0.652378 -0.045304 4.902081 0.380139 18 H 0.000020 -0.000020 -0.045317 -0.006386 0.380139 0.621783 19 O 0.000059 -0.000068 0.006022 0.000226 -0.001016 -0.000029 20 O 0.000001 0.000001 -0.001024 -0.000029 0.006077 0.000225 21 C -0.000004 0.000002 -0.000825 -0.000174 -0.000837 -0.000172 22 H -0.000004 0.000002 0.001935 0.000454 0.001897 0.000448 23 H 0.000000 0.000000 0.000417 -0.000003 0.000419 -0.000003 19 20 21 22 23 1 C -0.051057 0.000114 -0.000624 0.002864 -0.000374 2 C 0.000137 -0.051163 -0.000595 0.002863 -0.000374 3 C 0.231509 -0.034893 -0.052701 0.000533 0.003392 4 H -0.042213 0.002221 0.006121 -0.000471 0.000118 5 C -0.034942 0.231471 -0.052716 0.000564 0.003372 6 H 0.002215 -0.042209 0.006110 -0.000472 0.000121 7 H -0.000061 0.000409 -0.000346 0.000111 -0.000002 8 H 0.000411 -0.000061 -0.000347 0.000111 -0.000002 9 C 0.000230 0.002939 -0.000046 -0.000111 0.000013 10 H 0.000001 0.000060 -0.000005 -0.000004 0.000000 11 H 0.000001 -0.000068 0.000002 0.000002 0.000000 12 C 0.002935 0.000231 -0.000045 -0.000112 0.000013 13 H 0.000059 0.000001 -0.000004 -0.000004 0.000000 14 H -0.000068 0.000001 0.000002 0.000002 0.000000 15 C 0.006022 -0.001024 -0.000825 0.001935 0.000417 16 H 0.000226 -0.000029 -0.000174 0.000454 -0.000003 17 C -0.001016 0.006077 -0.000837 0.001897 0.000419 18 H -0.000029 0.000225 -0.000172 0.000448 -0.000003 19 O 8.297664 -0.048875 0.253188 -0.049063 -0.032966 20 O -0.048875 8.297986 0.253066 -0.049119 -0.032941 21 C 0.253188 0.253066 4.546098 0.364240 0.373391 22 H -0.049063 -0.049119 0.364240 0.688017 -0.059845 23 H -0.032966 -0.032941 0.373391 -0.059845 0.641264 Mulliken charges: 1 1 C -0.114193 2 C -0.114137 3 C 0.175428 4 H 0.096363 5 C 0.175450 6 H 0.096334 7 H 0.088813 8 H 0.088817 9 C -0.181388 10 H 0.093468 11 H 0.101930 12 C -0.181373 13 H 0.093459 14 H 0.101938 15 C -0.067697 16 H 0.088359 17 C -0.067550 18 H 0.088338 19 O -0.534309 20 O -0.534418 21 C 0.307221 22 H 0.095158 23 H 0.103990 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.025376 2 C -0.025324 3 C 0.271791 5 C 0.271783 9 C 0.014009 12 C 0.014024 15 C 0.020662 17 C 0.020789 19 O -0.534309 20 O -0.534418 21 C 0.506370 Electronic spatial extent (au): = 1341.3969 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.7157 Y= -0.0012 Z= 0.1916 Tot= 1.7264 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.1129 YY= -66.7292 ZZ= -62.0430 XY= 0.0011 XZ= -2.0983 YZ= -0.0012 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1512 YY= -1.7675 ZZ= 2.9187 XY= 0.0011 XZ= -2.0983 YZ= -0.0012 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -21.6556 YYY= 0.0046 ZZZ= -2.0436 XYY= 6.9754 XXY= 0.0071 XXZ= 3.5363 XZZ= -5.4395 YZZ= -0.0032 YYZ= 1.8112 XYZ= 0.0067 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -888.2771 YYYY= -450.3396 ZZZZ= -350.8036 XXXY= -0.0044 XXXZ= -5.6817 YYYX= 0.0186 YYYZ= 0.0161 ZZZX= 2.1710 ZZZY= 0.0005 XXYY= -251.5273 XXZZ= -221.5359 YYZZ= -128.0971 XXYZ= -0.0039 YYXZ= 1.1881 ZZXY= -0.0015 N-N= 6.734262764599D+02 E-N=-2.512115986634D+03 KE= 4.958229753557D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001208770 0.001844749 -0.004280248 2 6 -0.001134891 -0.001825445 -0.004300721 3 6 0.013459241 0.006439758 0.003475933 4 1 -0.006809490 -0.005641315 0.005078972 5 6 0.013394147 -0.006436229 0.003516903 6 1 -0.006818803 0.005608917 0.005066130 7 1 0.000206491 0.009146544 -0.001309494 8 1 0.000199842 -0.009145593 -0.001328968 9 6 -0.009057019 -0.008532501 -0.000918064 10 1 0.001664791 0.001030153 0.003426334 11 1 0.005465963 0.001461354 -0.003379760 12 6 -0.009045030 0.008534157 -0.000843911 13 1 0.001670554 -0.001044484 0.003396361 14 1 0.005463379 -0.001455715 -0.003403795 15 6 0.000720199 -0.002842080 -0.006428791 16 1 0.000424753 -0.000525700 0.006910457 17 6 0.000356514 0.002851450 -0.006404637 18 1 0.000514330 0.000506557 0.006905938 19 8 0.001904617 -0.011757099 0.005518522 20 8 0.001981907 0.011831284 0.005482525 21 6 -0.019633271 -0.000063651 -0.023135433 22 1 0.007539528 0.000016370 -0.001192207 23 1 -0.001258983 -0.000001481 0.008147952 ------------------------------------------------------------------- Cartesian Forces: Max 0.023135433 RMS 0.006494758 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013661911 RMS 0.002953295 Search for a local minimum. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00364 0.00622 0.01207 0.01322 0.01623 Eigenvalues --- 0.01902 0.01918 0.02697 0.03167 0.03627 Eigenvalues --- 0.03986 0.04480 0.04520 0.04908 0.04913 Eigenvalues --- 0.04917 0.05037 0.05515 0.06869 0.07311 Eigenvalues --- 0.07634 0.07754 0.07843 0.07857 0.08368 Eigenvalues --- 0.08522 0.08781 0.09459 0.10155 0.10223 Eigenvalues --- 0.11374 0.11854 0.12319 0.16000 0.16000 Eigenvalues --- 0.16726 0.18434 0.20525 0.23534 0.24176 Eigenvalues --- 0.25533 0.25754 0.27098 0.27430 0.28075 Eigenvalues --- 0.30088 0.32904 0.32905 0.33013 0.33016 Eigenvalues --- 0.33194 0.33196 0.33379 0.33384 0.33797 Eigenvalues --- 0.33889 0.35823 0.36036 0.36217 0.36218 Eigenvalues --- 0.38990 0.39088 0.50953 RFO step: Lambda=-7.62590508D-03 EMin= 3.63913321D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03156025 RMS(Int)= 0.00079472 Iteration 2 RMS(Cart)= 0.00075789 RMS(Int)= 0.00032022 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00032022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93523 -0.00287 0.00000 -0.01033 -0.01022 2.92502 R2 2.09220 -0.00919 0.00000 -0.02729 -0.02729 2.06491 R3 2.93750 0.00084 0.00000 0.00441 0.00440 2.94190 R4 2.86169 -0.00013 0.00000 -0.00184 -0.00198 2.85970 R5 2.93525 -0.00287 0.00000 -0.01022 -0.01010 2.92515 R6 2.09219 -0.00919 0.00000 -0.02729 -0.02729 2.06490 R7 2.93745 0.00083 0.00000 0.00432 0.00431 2.94176 R8 2.86172 -0.00014 0.00000 -0.00189 -0.00203 2.85969 R9 2.09029 -0.00680 0.00000 -0.02014 -0.02014 2.07015 R10 2.94545 -0.00414 0.00000 -0.01630 -0.01612 2.92933 R11 2.72899 -0.00586 0.00000 -0.01492 -0.01497 2.71402 R12 2.09024 -0.00678 0.00000 -0.02008 -0.02008 2.07016 R13 2.72894 -0.00583 0.00000 -0.01486 -0.01491 2.71403 R14 2.08391 -0.00372 0.00000 -0.01091 -0.01091 2.07300 R15 2.08709 -0.00653 0.00000 -0.01923 -0.01923 2.06786 R16 2.92247 0.00268 0.00000 0.01331 0.01330 2.93577 R17 2.08382 -0.00370 0.00000 -0.01084 -0.01084 2.07298 R18 2.08712 -0.00654 0.00000 -0.01926 -0.01926 2.06786 R19 2.03744 0.00527 0.00000 0.01424 0.01424 2.05168 R20 2.53486 -0.00496 0.00000 -0.01048 -0.01082 2.52404 R21 2.03741 0.00527 0.00000 0.01426 0.01426 2.05167 R22 2.72092 -0.01362 0.00000 -0.03309 -0.03294 2.68798 R23 2.72138 -0.01366 0.00000 -0.03323 -0.03309 2.68829 R24 2.07675 -0.00269 0.00000 -0.00778 -0.00778 2.06896 R25 2.07517 -0.00324 0.00000 -0.00936 -0.00936 2.06581 A1 1.92727 -0.00053 0.00000 -0.01254 -0.01261 1.91466 A2 1.85037 0.00149 0.00000 0.00697 0.00685 1.85722 A3 1.90181 -0.00121 0.00000 0.00062 0.00069 1.90250 A4 1.94968 -0.00169 0.00000 -0.01091 -0.01089 1.93879 A5 1.95855 0.00059 0.00000 0.00283 0.00273 1.96128 A6 1.87194 0.00144 0.00000 0.01411 0.01412 1.88606 A7 1.92729 -0.00052 0.00000 -0.01251 -0.01258 1.91472 A8 1.85048 0.00149 0.00000 0.00698 0.00687 1.85735 A9 1.90110 -0.00120 0.00000 0.00099 0.00106 1.90216 A10 1.94966 -0.00170 0.00000 -0.01093 -0.01090 1.93876 A11 1.95855 0.00059 0.00000 0.00280 0.00270 1.96125 A12 1.87254 0.00144 0.00000 0.01375 0.01375 1.88629 A13 1.95523 -0.00290 0.00000 -0.03979 -0.04128 1.91395 A14 1.91431 0.00010 0.00000 -0.00366 -0.00377 1.91053 A15 1.94983 0.00282 0.00000 0.03577 0.03567 1.98550 A16 1.99438 -0.00029 0.00000 -0.03033 -0.03168 1.96270 A17 1.81300 0.00204 0.00000 0.04317 0.04397 1.85697 A18 1.83153 -0.00141 0.00000 0.00253 0.00230 1.83384 A19 1.91414 0.00010 0.00000 -0.00354 -0.00364 1.91050 A20 1.95565 -0.00291 0.00000 -0.03997 -0.04147 1.91419 A21 1.94914 0.00284 0.00000 0.03608 0.03599 1.98513 A22 1.99418 -0.00028 0.00000 -0.03030 -0.03164 1.96254 A23 1.83177 -0.00143 0.00000 0.00238 0.00215 1.83392 A24 1.81336 0.00204 0.00000 0.04303 0.04383 1.85720 A25 1.92588 -0.00034 0.00000 -0.01017 -0.01021 1.91567 A26 1.90668 0.00022 0.00000 0.00176 0.00181 1.90849 A27 1.91821 -0.00159 0.00000 -0.01082 -0.01084 1.90737 A28 1.85317 -0.00007 0.00000 0.00485 0.00481 1.85798 A29 1.93427 0.00067 0.00000 0.00214 0.00204 1.93631 A30 1.92459 0.00119 0.00000 0.01291 0.01285 1.93744 A31 1.91801 -0.00158 0.00000 -0.01068 -0.01069 1.90732 A32 1.92613 -0.00034 0.00000 -0.01024 -0.01028 1.91585 A33 1.90642 0.00022 0.00000 0.00185 0.00190 1.90833 A34 1.93447 0.00066 0.00000 0.00196 0.00185 1.93633 A35 1.92454 0.00119 0.00000 0.01293 0.01287 1.93741 A36 1.85323 -0.00007 0.00000 0.00483 0.00479 1.85802 A37 2.07705 0.00465 0.00000 0.03046 0.03044 2.10749 A38 2.00106 -0.00009 0.00000 -0.00597 -0.00594 1.99512 A39 2.20507 -0.00456 0.00000 -0.02448 -0.02450 2.18057 A40 2.00105 -0.00008 0.00000 -0.00597 -0.00594 1.99511 A41 2.07709 0.00464 0.00000 0.03043 0.03041 2.10750 A42 2.20504 -0.00456 0.00000 -0.02446 -0.02448 2.18056 A43 1.89967 -0.00068 0.00000 -0.01029 -0.01008 1.88960 A44 1.89969 -0.00067 0.00000 -0.01024 -0.01002 1.88967 A45 1.85413 0.00440 0.00000 0.02573 0.02541 1.87954 A46 1.91591 0.00082 0.00000 0.00836 0.00811 1.92402 A47 1.87258 0.00111 0.00000 0.01767 0.01700 1.88958 A48 1.91539 0.00085 0.00000 0.00860 0.00835 1.92374 A49 1.87270 0.00111 0.00000 0.01765 0.01698 1.88967 A50 2.02507 -0.00729 0.00000 -0.06989 -0.06987 1.95520 D1 -0.95290 -0.00208 0.00000 -0.06850 -0.06792 -1.02082 D2 3.09633 0.00045 0.00000 0.00524 0.00512 3.10145 D3 1.07308 0.00045 0.00000 -0.01676 -0.01695 1.05612 D4 1.16188 -0.00351 0.00000 -0.08445 -0.08390 1.07798 D5 -1.07208 -0.00099 0.00000 -0.01071 -0.01086 -1.08294 D6 -3.09533 -0.00099 0.00000 -0.03271 -0.03293 -3.12826 D7 -3.11159 -0.00165 0.00000 -0.06418 -0.06353 3.10807 D8 0.93764 0.00088 0.00000 0.00955 0.00951 0.94715 D9 -1.08561 0.00088 0.00000 -0.01244 -0.01257 -1.09818 D10 1.07378 -0.00014 0.00000 0.00591 0.00614 1.07992 D11 -1.06482 0.00032 0.00000 0.01742 0.01753 -1.04729 D12 -3.09598 0.00048 0.00000 0.01636 0.01651 -3.07947 D13 -3.10913 -0.00080 0.00000 -0.01113 -0.01100 -3.12013 D14 1.03545 -0.00034 0.00000 0.00038 0.00039 1.03584 D15 -0.99570 -0.00019 0.00000 -0.00068 -0.00063 -0.99633 D16 -0.95621 -0.00016 0.00000 -0.00490 -0.00495 -0.96116 D17 -3.09481 0.00031 0.00000 0.00662 0.00644 -3.08837 D18 1.15722 0.00046 0.00000 0.00555 0.00542 1.16264 D19 2.15140 -0.00089 0.00000 -0.00542 -0.00543 2.14597 D20 -0.98842 -0.00089 0.00000 -0.00930 -0.00932 -0.99774 D21 0.01140 0.00024 0.00000 0.00819 0.00828 0.01968 D22 -3.12842 0.00024 0.00000 0.00431 0.00438 -3.12403 D23 -2.13605 0.00099 0.00000 0.01033 0.01040 -2.12565 D24 1.00732 0.00100 0.00000 0.00646 0.00650 1.01382 D25 -3.09735 -0.00045 0.00000 -0.00531 -0.00519 -3.10253 D26 0.95195 0.00207 0.00000 0.06843 0.06785 1.01980 D27 -1.07432 -0.00046 0.00000 0.01675 0.01696 -1.05736 D28 1.07101 0.00098 0.00000 0.01063 0.01078 1.08179 D29 -1.16288 0.00351 0.00000 0.08437 0.08382 -1.07907 D30 3.09403 0.00097 0.00000 0.03269 0.03292 3.12696 D31 -0.93913 -0.00087 0.00000 -0.00939 -0.00934 -0.94847 D32 3.11017 0.00165 0.00000 0.06436 0.06370 -3.10932 D33 1.08390 -0.00088 0.00000 0.01268 0.01280 1.09670 D34 1.06386 -0.00032 0.00000 -0.01728 -0.01738 1.04648 D35 3.09496 -0.00048 0.00000 -0.01621 -0.01636 3.07860 D36 -1.07445 0.00013 0.00000 -0.00595 -0.00617 -1.08062 D37 -1.03650 0.00034 0.00000 -0.00029 -0.00029 -1.03678 D38 0.99460 0.00018 0.00000 0.00078 0.00073 0.99533 D39 3.10838 0.00079 0.00000 0.01105 0.01092 3.11930 D40 3.09338 -0.00029 0.00000 -0.00621 -0.00604 3.08734 D41 -1.15871 -0.00045 0.00000 -0.00514 -0.00502 -1.16373 D42 0.95507 0.00016 0.00000 0.00512 0.00517 0.96024 D43 0.99028 0.00084 0.00000 0.00740 0.00742 0.99770 D44 -2.15277 0.00090 0.00000 0.00609 0.00613 -2.14663 D45 3.12980 -0.00028 0.00000 -0.00592 -0.00600 3.12379 D46 -0.01325 -0.00022 0.00000 -0.00723 -0.00729 -0.02054 D47 -1.00555 -0.00105 0.00000 -0.00836 -0.00841 -1.01396 D48 2.13459 -0.00098 0.00000 -0.00967 -0.00970 2.12489 D49 0.00079 0.00001 0.00000 0.00013 0.00013 0.00091 D50 2.21310 -0.00404 0.00000 -0.08039 -0.08003 2.13308 D51 -2.09535 -0.00259 0.00000 -0.04201 -0.04188 -2.13723 D52 -2.21125 0.00405 0.00000 0.08054 0.08017 -2.13108 D53 0.00107 0.00000 0.00000 0.00002 0.00002 0.00109 D54 1.97580 0.00145 0.00000 0.03840 0.03817 2.01397 D55 2.09769 0.00259 0.00000 0.04191 0.04178 2.13947 D56 -1.97318 -0.00146 0.00000 -0.03860 -0.03837 -2.01155 D57 0.00155 -0.00001 0.00000 -0.00022 -0.00023 0.00133 D58 1.80975 0.00151 0.00000 0.03069 0.03079 1.84054 D59 -2.36254 0.00077 0.00000 0.02829 0.02906 -2.33348 D60 -0.26339 0.00076 0.00000 0.01484 0.01458 -0.24881 D61 -1.81195 -0.00149 0.00000 -0.03049 -0.03060 -1.84255 D62 0.26077 -0.00074 0.00000 -0.01443 -0.01417 0.24660 D63 2.35997 -0.00076 0.00000 -0.02795 -0.02873 2.33124 D64 0.00057 0.00000 0.00000 0.00009 0.00009 0.00066 D65 2.13422 -0.00106 0.00000 -0.01875 -0.01874 2.11548 D66 -2.10194 -0.00001 0.00000 -0.00360 -0.00354 -2.10548 D67 -2.13277 0.00107 0.00000 0.01883 0.01881 -2.11396 D68 0.00088 0.00000 0.00000 -0.00002 -0.00002 0.00087 D69 2.04790 0.00105 0.00000 0.01514 0.01519 2.06309 D70 2.10356 0.00001 0.00000 0.00356 0.00350 2.10705 D71 -2.04597 -0.00105 0.00000 -0.01529 -0.01533 -2.06131 D72 0.00105 -0.00001 0.00000 -0.00013 -0.00013 0.00092 D73 -0.00102 0.00003 0.00000 0.00127 0.00126 0.00023 D74 -3.14104 -0.00005 0.00000 0.00263 0.00255 -3.13849 D75 -3.14069 0.00003 0.00000 -0.00301 -0.00290 3.13960 D76 0.00248 -0.00005 0.00000 -0.00164 -0.00160 0.00087 D77 0.43077 0.00024 0.00000 -0.01756 -0.01741 0.41336 D78 -1.63905 -0.00370 0.00000 -0.04679 -0.04693 -1.68598 D79 2.42948 0.00411 0.00000 0.02303 0.02344 2.45292 D80 -0.42968 -0.00024 0.00000 0.01738 0.01723 -0.41245 D81 1.64048 0.00368 0.00000 0.04644 0.04659 1.68707 D82 -2.42831 -0.00412 0.00000 -0.02323 -0.02364 -2.45195 Item Value Threshold Converged? Maximum Force 0.013662 0.000450 NO RMS Force 0.002953 0.000300 NO Maximum Displacement 0.173899 0.001800 NO RMS Displacement 0.031612 0.001200 NO Predicted change in Energy=-4.155144D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.345918 0.623170 0.011113 2 6 0 -0.346653 -1.958542 0.008734 3 6 0 0.818005 0.107893 -0.869580 4 1 0 0.730600 0.526837 -1.878000 5 6 0 0.818088 -1.442240 -0.870401 6 1 0 0.731818 -1.859968 -1.879431 7 1 0 -0.326278 -3.050510 0.043152 8 1 0 -0.324887 1.715064 0.047505 9 6 0 -1.658599 -1.443506 -0.652238 10 1 0 -1.737192 -1.834324 -1.674225 11 1 0 -2.519691 -1.836394 -0.103080 12 6 0 -1.658471 0.110035 -0.650311 13 1 0 -1.737882 0.503415 -1.671242 14 1 0 -2.519004 0.501671 -0.099386 15 6 0 -0.237828 -0.001160 1.385367 16 1 0 -0.169628 0.619768 2.273370 17 6 0 -0.238374 -1.336823 1.384149 18 1 0 -0.171459 -1.959415 2.271078 19 8 0 2.118106 0.481145 -0.386791 20 8 0 2.117566 -1.815975 -0.386290 21 6 0 2.725129 -0.667331 0.192691 22 1 0 2.577237 -0.667214 1.277505 23 1 0 3.784621 -0.667553 -0.076606 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.581713 0.000000 3 C 1.547852 2.529430 0.000000 4 H 2.176446 3.301113 1.095474 0.000000 5 C 2.529406 1.547923 1.550134 2.213633 0.000000 6 H 3.301764 2.176691 2.213528 2.386806 1.095482 7 H 3.673872 1.092700 3.481088 4.195858 2.175014 8 H 1.092703 3.673875 2.174912 2.496699 3.481021 9 C 2.536595 1.556711 2.930468 3.330618 2.486277 10 H 3.288660 2.186637 3.308881 3.421491 2.707271 11 H 3.284475 2.179339 3.938018 4.393129 3.447449 12 C 1.556786 2.536576 2.486164 2.718198 2.931099 13 H 2.186830 3.289235 2.707703 2.477236 3.310574 14 H 2.179283 3.283816 3.447301 3.704595 3.938202 15 C 1.513289 2.395477 2.492281 3.444734 2.877527 16 H 2.269118 3.436218 3.334002 4.248872 3.887255 17 C 2.395488 1.513282 2.877922 3.879916 2.492031 18 H 3.436222 2.269118 3.887999 4.920366 3.334001 19 O 2.499983 3.490494 1.436198 2.037391 2.371357 20 O 3.489429 2.499748 2.371434 3.104455 1.436205 21 C 3.336120 3.337201 2.316574 3.113189 2.316777 22 H 3.437103 3.438959 2.881955 3.846171 2.882493 23 H 4.328396 4.329129 3.167166 3.741474 3.167107 6 7 8 9 10 6 H 0.000000 7 H 2.496654 0.000000 8 H 4.196494 4.765576 0.000000 9 C 2.719106 2.200252 3.499285 0.000000 10 H 2.477656 2.533608 4.190121 1.096984 0.000000 11 H 3.705171 2.511279 4.177642 1.094264 1.755223 12 C 3.332436 3.499239 2.200343 1.553543 2.198893 13 H 3.424667 4.190722 2.533523 2.198899 2.337741 14 H 4.394741 4.176884 2.511582 2.197648 2.923735 15 C 3.879986 3.332853 2.177815 2.872419 3.869069 16 H 4.920106 4.297598 2.485610 3.877282 4.905439 17 C 3.444692 2.177779 3.332884 2.485013 3.442036 18 H 4.248826 2.485581 4.297629 3.320169 4.246480 19 O 3.103317 4.316532 2.771170 4.247145 4.677841 20 O 2.037572 2.771438 4.315321 3.803798 4.064268 21 C 3.112774 3.874661 3.872916 4.531383 4.975898 22 H 3.846358 3.954001 3.951009 4.718987 5.356225 23 H 3.740539 4.753138 4.751876 5.528300 5.865506 11 12 13 14 15 11 H 0.000000 12 C 2.197669 0.000000 13 H 2.923193 1.096974 0.000000 14 H 2.338068 1.094265 1.755245 0.000000 15 C 3.284883 2.484870 3.442037 2.767868 0.000000 16 H 4.147654 3.320300 4.246519 3.341180 1.085703 17 C 2.768723 2.872125 3.869162 3.283628 1.335664 18 H 3.341550 3.876641 4.905212 4.145722 2.150268 19 O 5.192363 3.803905 4.064351 4.646053 2.987237 20 O 4.645942 4.247079 4.679225 5.191491 3.461243 21 C 5.381666 4.531104 4.976280 5.380781 3.262725 22 H 5.408481 4.718242 5.355906 5.406828 2.894798 23 H 6.411804 5.528203 5.866180 6.411185 4.331459 16 17 18 19 20 16 H 0.000000 17 C 2.150276 0.000000 18 H 2.579184 1.085699 0.000000 19 O 3.511324 3.463269 4.273489 0.000000 20 O 4.270584 2.985715 3.510244 2.297120 0.000000 21 C 3.790180 3.263456 3.792018 1.422418 1.422581 22 H 3.192700 2.896103 3.195669 2.073502 2.073442 23 H 4.776574 4.331999 4.778189 2.047680 2.047889 21 22 23 21 C 0.000000 22 H 1.094848 0.000000 23 H 1.093180 1.814219 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 0.729954 -1.290790 0.104999 2 6 0 0.730977 1.290922 0.102485 3 6 0 -0.438653 -0.775421 -0.769414 4 1 0 -0.356751 -1.194425 -1.778270 5 6 0 -0.438560 0.774712 -0.770313 6 1 0 -0.357699 1.192379 -1.779816 7 1 0 0.710917 2.382894 0.136957 8 1 0 0.708992 -2.382680 0.141560 9 6 0 2.039271 0.775699 -0.565544 10 1 0 2.112382 1.166456 -1.587962 11 1 0 2.903365 1.168513 -0.021070 12 6 0 2.038971 -0.777843 -0.563539 13 1 0 2.112815 -1.171282 -1.584863 14 1 0 2.902424 -1.169552 -0.017254 15 6 0 0.629368 -0.666379 1.479786 16 1 0 0.565898 -1.287253 2.368176 17 6 0 0.630064 0.669285 1.478497 18 1 0 0.568019 1.291929 2.365743 19 8 0 -1.736169 -1.148496 -0.279584 20 8 0 -1.735358 1.148624 -0.279202 21 6 0 -2.339916 0.000080 0.303114 22 1 0 -2.186160 0.000001 1.387112 23 1 0 -3.400848 0.000413 0.039550 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0395500 1.1593852 1.0571600 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.2251877422 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= 225 RedAO= T EigKep= 8.47D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 2 Attempt 2\Endo\lb3714_ex2_endo_product_b3lyp_631g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000031 -0.002868 0.000055 Ang= 0.33 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. 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) = -500.602061274 A.U. after 11 cycles NFock= 11 Conv=0.39D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000155840 0.000467808 0.000843792 2 6 -0.000124935 -0.000467219 0.000844551 3 6 0.005494051 0.002370690 0.001549558 4 1 -0.001239661 -0.000504761 -0.000688449 5 6 0.005459529 -0.002371406 0.001574453 6 1 -0.001246422 0.000490825 -0.000684394 7 1 -0.000068190 -0.000331991 -0.000036793 8 1 -0.000073850 0.000331094 -0.000034544 9 6 -0.000778585 -0.001096416 -0.000624507 10 1 0.000567844 0.000225874 0.000054732 11 1 0.000718430 0.000201764 0.000172686 12 6 -0.000764646 0.001104890 -0.000597867 13 1 0.000576273 -0.000222186 0.000052672 14 1 0.000716525 -0.000202750 0.000166631 15 6 0.000068985 0.003929467 -0.001310227 16 1 0.000071366 -0.001102510 0.000895302 17 6 0.000004857 -0.003924313 -0.001312414 18 1 0.000119502 0.001099827 0.000894326 19 8 -0.003123731 -0.005350693 0.001088841 20 8 -0.003087815 0.005395484 0.001076787 21 6 -0.007317527 -0.000046038 -0.008505373 22 1 0.002134883 0.000005580 0.002440452 23 1 0.002048956 -0.000003019 0.002139784 ------------------------------------------------------------------- Cartesian Forces: Max 0.008505373 RMS 0.002258505 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005114819 RMS 0.000921145 Search for a local minimum. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.44D-03 DEPred=-4.16D-03 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 3.14D-01 DXNew= 5.0454D-01 9.4096D-01 Trust test= 1.07D+00 RLast= 3.14D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00366 0.00626 0.01177 0.01316 0.01619 Eigenvalues --- 0.01863 0.01958 0.02894 0.03153 0.03704 Eigenvalues --- 0.04217 0.04485 0.04564 0.04870 0.04896 Eigenvalues --- 0.04933 0.05012 0.05471 0.06578 0.07029 Eigenvalues --- 0.07452 0.07569 0.07729 0.07740 0.08342 Eigenvalues --- 0.08366 0.08823 0.09266 0.09748 0.10083 Eigenvalues --- 0.11654 0.12072 0.12381 0.15449 0.16000 Eigenvalues --- 0.16856 0.18496 0.20617 0.23438 0.24216 Eigenvalues --- 0.25528 0.25749 0.27029 0.27418 0.28052 Eigenvalues --- 0.30105 0.31977 0.32904 0.32974 0.33014 Eigenvalues --- 0.33177 0.33195 0.33356 0.33382 0.33853 Eigenvalues --- 0.34373 0.34821 0.35883 0.36218 0.36237 Eigenvalues --- 0.38995 0.39025 0.51813 RFO step: Lambda=-5.16301255D-04 EMin= 3.65823250D-03 Quartic linear search produced a step of 0.17856. Iteration 1 RMS(Cart)= 0.00748339 RMS(Int)= 0.00008804 Iteration 2 RMS(Cart)= 0.00005437 RMS(Int)= 0.00006780 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006780 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92502 -0.00015 -0.00182 0.00083 -0.00098 2.92404 R2 2.06491 0.00033 -0.00487 0.00428 -0.00060 2.06431 R3 2.94190 -0.00011 0.00079 -0.00117 -0.00038 2.94152 R4 2.85970 -0.00047 -0.00035 -0.00165 -0.00203 2.85767 R5 2.92515 -0.00018 -0.00180 0.00067 -0.00111 2.92404 R6 2.06490 0.00033 -0.00487 0.00428 -0.00059 2.06431 R7 2.94176 -0.00009 0.00077 -0.00104 -0.00027 2.94148 R8 2.85969 -0.00046 -0.00036 -0.00163 -0.00202 2.85767 R9 2.07015 0.00054 -0.00360 0.00421 0.00061 2.07076 R10 2.92933 0.00011 -0.00288 0.00530 0.00242 2.93175 R11 2.71402 -0.00511 -0.00267 -0.01335 -0.01604 2.69798 R12 2.07016 0.00054 -0.00358 0.00421 0.00063 2.07079 R13 2.71403 -0.00511 -0.00266 -0.01336 -0.01604 2.69800 R14 2.07300 -0.00017 -0.00195 0.00064 -0.00131 2.07169 R15 2.06786 -0.00055 -0.00343 0.00023 -0.00321 2.06465 R16 2.93577 0.00120 0.00237 0.00296 0.00533 2.94110 R17 2.07298 -0.00017 -0.00194 0.00064 -0.00130 2.07168 R18 2.06786 -0.00055 -0.00344 0.00023 -0.00321 2.06465 R19 2.05168 0.00011 0.00254 -0.00127 0.00127 2.05296 R20 2.52404 0.00260 -0.00193 0.00642 0.00442 2.52846 R21 2.05167 0.00011 0.00255 -0.00127 0.00128 2.05295 R22 2.68798 -0.00396 -0.00588 -0.00917 -0.01501 2.67297 R23 2.68829 -0.00400 -0.00591 -0.00932 -0.01518 2.67311 R24 2.06896 0.00213 -0.00139 0.00831 0.00692 2.07588 R25 2.06581 0.00146 -0.00167 0.00612 0.00445 2.07027 A1 1.91466 0.00035 -0.00225 0.00411 0.00184 1.91650 A2 1.85722 -0.00083 0.00122 -0.00797 -0.00677 1.85045 A3 1.90250 -0.00004 0.00012 -0.00156 -0.00142 1.90107 A4 1.93879 0.00018 -0.00194 0.00190 -0.00005 1.93875 A5 1.96128 0.00000 0.00049 0.00284 0.00331 1.96459 A6 1.88606 0.00029 0.00252 -0.00003 0.00248 1.88854 A7 1.91472 0.00034 -0.00225 0.00403 0.00177 1.91649 A8 1.85735 -0.00083 0.00123 -0.00803 -0.00683 1.85052 A9 1.90216 -0.00004 0.00019 -0.00155 -0.00135 1.90081 A10 1.93876 0.00019 -0.00195 0.00196 0.00001 1.93877 A11 1.96125 0.00000 0.00048 0.00286 0.00332 1.96457 A12 1.88629 0.00029 0.00246 0.00002 0.00246 1.88875 A13 1.91395 -0.00037 -0.00737 0.00027 -0.00740 1.90654 A14 1.91053 0.00037 -0.00067 0.00259 0.00189 1.91243 A15 1.98550 0.00002 0.00637 -0.00620 0.00016 1.98566 A16 1.96270 -0.00022 -0.00566 -0.00211 -0.00803 1.95467 A17 1.85697 0.00080 0.00785 0.00770 0.01572 1.87269 A18 1.83384 -0.00061 0.00041 -0.00245 -0.00210 1.83174 A19 1.91050 0.00038 -0.00065 0.00260 0.00193 1.91243 A20 1.91419 -0.00038 -0.00740 0.00019 -0.00751 1.90667 A21 1.98513 0.00002 0.00643 -0.00621 0.00021 1.98535 A22 1.96254 -0.00021 -0.00565 -0.00200 -0.00791 1.95463 A23 1.83392 -0.00062 0.00038 -0.00245 -0.00213 1.83179 A24 1.85720 0.00080 0.00783 0.00767 0.01566 1.87285 A25 1.91567 -0.00020 -0.00182 -0.00225 -0.00408 1.91159 A26 1.90849 -0.00026 0.00032 -0.00377 -0.00344 1.90505 A27 1.90737 0.00016 -0.00194 0.00322 0.00127 1.90864 A28 1.85798 0.00030 0.00086 0.00500 0.00585 1.86382 A29 1.93631 -0.00003 0.00036 -0.00148 -0.00113 1.93518 A30 1.93744 0.00001 0.00230 -0.00084 0.00144 1.93888 A31 1.90732 0.00017 -0.00191 0.00322 0.00130 1.90862 A32 1.91585 -0.00021 -0.00184 -0.00233 -0.00417 1.91168 A33 1.90833 -0.00026 0.00034 -0.00375 -0.00340 1.90493 A34 1.93633 -0.00003 0.00033 -0.00142 -0.00111 1.93521 A35 1.93741 0.00001 0.00230 -0.00085 0.00144 1.93885 A36 1.85802 0.00030 0.00086 0.00501 0.00585 1.86387 A37 2.10749 0.00147 0.00543 0.00597 0.01140 2.11889 A38 1.99512 -0.00003 -0.00106 0.00288 0.00182 1.99694 A39 2.18057 -0.00144 -0.00437 -0.00884 -0.01322 2.16736 A40 1.99511 -0.00003 -0.00106 0.00289 0.00183 1.99695 A41 2.10750 0.00147 0.00543 0.00596 0.01139 2.11889 A42 2.18056 -0.00144 -0.00437 -0.00884 -0.01322 2.16735 A43 1.88960 0.00044 -0.00180 0.00316 0.00142 1.89101 A44 1.88967 0.00045 -0.00179 0.00314 0.00140 1.89108 A45 1.87954 0.00041 0.00454 0.00027 0.00472 1.88427 A46 1.92402 0.00047 0.00145 0.00423 0.00558 1.92961 A47 1.88958 0.00061 0.00304 0.00609 0.00893 1.89851 A48 1.92374 0.00048 0.00149 0.00428 0.00568 1.92941 A49 1.88967 0.00061 0.00303 0.00606 0.00889 1.89856 A50 1.95520 -0.00248 -0.01248 -0.02015 -0.03260 1.92259 D1 -1.02082 -0.00026 -0.01213 0.00034 -0.01167 -1.03249 D2 3.10145 0.00001 0.00091 0.00109 0.00197 3.10342 D3 1.05612 0.00052 -0.00303 0.00629 0.00323 1.05936 D4 1.07798 -0.00034 -0.01498 0.00020 -0.01468 1.06330 D5 -1.08294 -0.00007 -0.00194 0.00094 -0.00103 -1.08397 D6 -3.12826 0.00044 -0.00588 0.00615 0.00023 -3.12804 D7 3.10807 -0.00046 -0.01134 -0.00484 -0.01605 3.09202 D8 0.94715 -0.00019 0.00170 -0.00409 -0.00241 0.94474 D9 -1.09818 0.00031 -0.00224 0.00111 -0.00115 -1.09933 D10 1.07992 -0.00007 0.00110 -0.00019 0.00095 1.08087 D11 -1.04729 -0.00001 0.00313 0.00099 0.00414 -1.04315 D12 -3.07947 -0.00011 0.00295 -0.00156 0.00141 -3.07806 D13 -3.12013 -0.00006 -0.00196 0.00098 -0.00096 -3.12109 D14 1.03584 0.00000 0.00007 0.00216 0.00223 1.03807 D15 -0.99633 -0.00010 -0.00011 -0.00040 -0.00050 -0.99683 D16 -0.96116 0.00026 -0.00088 0.00575 0.00486 -0.95630 D17 -3.08837 0.00032 0.00115 0.00693 0.00805 -3.08032 D18 1.16264 0.00022 0.00097 0.00438 0.00532 1.16796 D19 2.14597 0.00042 -0.00097 0.00316 0.00219 2.14816 D20 -0.99774 0.00044 -0.00166 0.00454 0.00287 -0.99487 D21 0.01968 0.00001 0.00148 -0.00284 -0.00134 0.01834 D22 -3.12403 0.00003 0.00078 -0.00146 -0.00066 -3.12469 D23 -2.12565 -0.00042 0.00186 -0.00708 -0.00522 -2.13086 D24 1.01382 -0.00041 0.00116 -0.00570 -0.00453 1.00929 D25 -3.10253 -0.00001 -0.00093 -0.00061 -0.00151 -3.10404 D26 1.01980 0.00026 0.01211 0.00004 0.01204 1.03183 D27 -1.05736 -0.00051 0.00303 -0.00581 -0.00275 -1.06011 D28 1.08179 0.00007 0.00192 -0.00046 0.00150 1.08329 D29 -1.07907 0.00033 0.01497 0.00019 0.01505 -1.06402 D30 3.12696 -0.00044 0.00588 -0.00566 0.00026 3.12722 D31 -0.94847 0.00019 -0.00167 0.00455 0.00289 -0.94558 D32 -3.10932 0.00046 0.01137 0.00520 0.01644 -3.09289 D33 1.09670 -0.00031 0.00229 -0.00065 0.00165 1.09836 D34 1.04648 0.00001 -0.00310 -0.00077 -0.00389 1.04259 D35 3.07860 0.00011 -0.00292 0.00181 -0.00114 3.07746 D36 -1.08062 0.00007 -0.00110 0.00042 -0.00072 -1.08134 D37 -1.03678 0.00000 -0.00005 -0.00184 -0.00190 -1.03868 D38 0.99533 0.00010 0.00013 0.00074 0.00086 0.99619 D39 3.11930 0.00006 0.00195 -0.00065 0.00127 3.12057 D40 3.08734 -0.00032 -0.00108 -0.00671 -0.00776 3.07958 D41 -1.16373 -0.00022 -0.00090 -0.00413 -0.00501 -1.16874 D42 0.96024 -0.00026 0.00092 -0.00552 -0.00459 0.95565 D43 0.99770 -0.00044 0.00132 -0.00389 -0.00257 0.99513 D44 -2.14663 -0.00041 0.00110 -0.00250 -0.00140 -2.14803 D45 3.12379 -0.00003 -0.00107 0.00203 0.00093 3.12473 D46 -0.02054 0.00000 -0.00130 0.00341 0.00210 -0.01843 D47 -1.01396 0.00041 -0.00150 0.00639 0.00488 -1.00908 D48 2.12489 0.00044 -0.00173 0.00778 0.00605 2.13094 D49 0.00091 0.00000 0.00002 -0.00039 -0.00037 0.00055 D50 2.13308 -0.00036 -0.01429 0.00035 -0.01387 2.11921 D51 -2.13723 0.00013 -0.00748 0.00704 -0.00041 -2.13764 D52 -2.13108 0.00036 0.01432 -0.00114 0.01310 -2.11798 D53 0.00109 0.00000 0.00000 -0.00041 -0.00040 0.00068 D54 2.01397 0.00049 0.00681 0.00629 0.01305 2.02702 D55 2.13947 -0.00013 0.00746 -0.00783 -0.00039 2.13908 D56 -2.01155 -0.00049 -0.00685 -0.00709 -0.01389 -2.02544 D57 0.00133 0.00000 -0.00004 -0.00039 -0.00043 0.00089 D58 1.84054 0.00020 0.00550 0.00041 0.00591 1.84645 D59 -2.33348 0.00030 0.00519 0.00230 0.00764 -2.32584 D60 -0.24881 0.00013 0.00260 0.00234 0.00488 -0.24392 D61 -1.84255 -0.00020 -0.00546 0.00023 -0.00524 -1.84779 D62 0.24660 -0.00012 -0.00253 -0.00168 -0.00415 0.24244 D63 2.33124 -0.00029 -0.00513 -0.00153 -0.00681 2.32442 D64 0.00066 0.00000 0.00002 -0.00025 -0.00024 0.00042 D65 2.11548 -0.00017 -0.00335 -0.00195 -0.00529 2.11019 D66 -2.10548 0.00020 -0.00063 0.00284 0.00223 -2.10325 D67 -2.11396 0.00016 0.00336 0.00137 0.00473 -2.10923 D68 0.00087 0.00000 0.00000 -0.00032 -0.00033 0.00054 D69 2.06309 0.00037 0.00271 0.00447 0.00719 2.07028 D70 2.10705 -0.00020 0.00062 -0.00338 -0.00277 2.10428 D71 -2.06131 -0.00037 -0.00274 -0.00508 -0.00783 -2.06913 D72 0.00092 0.00000 -0.00002 -0.00028 -0.00031 0.00061 D73 0.00023 0.00000 0.00022 -0.00050 -0.00028 -0.00004 D74 -3.13849 -0.00004 0.00046 -0.00198 -0.00153 -3.14002 D75 3.13960 0.00002 -0.00052 0.00097 0.00046 3.14006 D76 0.00087 -0.00001 -0.00029 -0.00051 -0.00079 0.00009 D77 0.41336 -0.00003 -0.00311 -0.00324 -0.00633 0.40703 D78 -1.68598 -0.00114 -0.00838 -0.01108 -0.01953 -1.70551 D79 2.45292 0.00123 0.00418 0.00723 0.01154 2.46446 D80 -0.41245 0.00003 0.00308 0.00298 0.00604 -0.40642 D81 1.68707 0.00114 0.00832 0.01079 0.01917 1.70624 D82 -2.45195 -0.00123 -0.00422 -0.00751 -0.01186 -2.46381 Item Value Threshold Converged? Maximum Force 0.005115 0.000450 NO RMS Force 0.000921 0.000300 NO Maximum Displacement 0.031474 0.001800 NO RMS Displacement 0.007498 0.001200 NO Predicted change in Energy=-3.716326D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.345700 0.626482 0.014463 2 6 0 -0.346215 -1.961721 0.012137 3 6 0 0.816459 0.108646 -0.866151 4 1 0 0.714505 0.519704 -1.876801 5 6 0 0.816439 -1.442770 -0.867165 6 1 0 0.715163 -1.852469 -1.878448 7 1 0 -0.326681 -3.053439 0.045016 8 1 0 -0.325748 1.718132 0.049276 9 6 0 -1.653851 -1.444947 -0.655643 10 1 0 -1.721813 -1.834495 -1.678134 11 1 0 -2.514710 -1.838622 -0.110073 12 6 0 -1.653725 0.111416 -0.653919 13 1 0 -1.722174 0.503276 -1.675489 14 1 0 -2.514196 0.503990 -0.106951 15 6 0 -0.237995 0.000129 1.386642 16 1 0 -0.168852 0.609635 2.283268 17 6 0 -0.238231 -1.337876 1.385435 18 1 0 -0.169380 -1.949013 2.280970 19 8 0 2.109924 0.476650 -0.386700 20 8 0 2.109456 -1.811509 -0.387041 21 6 0 2.715814 -0.667594 0.182817 22 1 0 2.590123 -0.667840 1.274111 23 1 0 3.780695 -0.667725 -0.074536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.588204 0.000000 3 C 1.547336 2.531723 0.000000 4 H 2.170787 3.294037 1.095799 0.000000 5 C 2.531726 1.547335 1.551416 2.209312 0.000000 6 H 3.294502 2.170892 2.209294 2.372174 1.095813 7 H 3.680097 1.092387 3.483644 4.188651 2.175557 8 H 1.092387 3.680098 2.175567 2.495622 3.483642 9 C 2.539906 1.556566 2.925815 3.310618 2.479330 10 H 3.288614 2.182996 3.298172 3.393725 2.693295 11 H 3.285856 2.175422 3.931945 4.371596 3.438959 12 C 1.556585 2.539904 2.479285 2.696415 2.926205 13 H 2.183071 3.289005 2.693588 2.445036 3.299248 14 H 2.175344 3.285431 3.438887 3.682000 3.932039 15 C 1.512214 2.397881 2.489724 3.439080 2.876358 16 H 2.275748 3.435312 3.337763 4.253772 3.886951 17 C 2.397877 1.512214 2.876531 3.873046 2.489485 18 H 3.435304 2.275749 3.887185 4.915574 3.337495 19 O 2.492683 3.483869 1.427709 2.041922 2.363921 20 O 3.483216 2.492434 2.363976 3.098358 1.427718 21 C 3.328039 3.328651 2.304438 3.107561 2.304558 22 H 3.446888 3.448012 2.886094 3.854406 2.886440 23 H 4.325508 4.325890 3.164823 3.749622 3.164770 6 7 8 9 10 6 H 0.000000 7 H 2.495492 0.000000 8 H 4.189131 4.771573 0.000000 9 C 2.696953 2.199897 3.502262 0.000000 10 H 2.445261 2.530110 4.189762 1.096291 0.000000 11 H 3.682312 2.507449 4.179407 1.092568 1.757133 12 C 3.311789 3.502265 2.199895 1.556365 2.200051 13 H 3.395783 4.190197 2.529959 2.200075 2.337773 14 H 4.372627 4.178949 2.507559 2.199912 2.926602 15 C 3.873171 3.336481 2.178941 2.874686 3.867869 16 H 4.915620 4.295671 2.498820 3.881202 4.906950 17 C 3.438997 2.178922 3.336490 2.486250 3.439927 18 H 4.253528 2.498797 4.295680 3.328878 4.254134 19 O 3.097655 4.311026 2.768366 4.234485 4.657403 20 O 2.042064 2.768362 4.310332 3.790645 4.043027 21 C 3.107306 3.868853 3.867896 4.516776 4.951498 22 H 3.854537 3.963522 3.961741 4.726432 5.354402 23 H 3.749027 4.751469 4.750844 5.520512 5.848972 11 12 13 14 15 11 H 0.000000 12 C 2.199935 0.000000 13 H 2.926282 1.096287 0.000000 14 H 2.342614 1.092565 1.757160 0.000000 15 C 3.287034 2.486074 3.439853 2.768715 0.000000 16 H 4.150313 3.328684 4.253925 3.350365 1.086377 17 C 2.769413 2.874549 3.867968 3.286290 1.338006 18 H 3.351096 3.881008 4.906980 4.149403 2.145620 19 O 5.179212 3.790759 4.043100 4.632655 2.980694 20 O 4.632532 4.234430 4.658295 5.178623 3.455215 21 C 5.368005 4.516620 4.951765 5.367455 3.258840 22 H 5.417196 4.725969 5.354209 5.416141 2.908109 23 H 6.403467 5.520476 5.849432 6.403094 4.327926 16 17 18 19 20 16 H 0.000000 17 C 2.145627 0.000000 18 H 2.558650 1.086376 0.000000 19 O 3.512724 3.456413 4.265622 0.000000 20 O 4.264173 2.979535 3.511450 2.288159 0.000000 21 C 3.790053 3.259133 3.790597 1.414477 1.414550 22 H 3.203479 2.908767 3.204688 2.073341 2.073270 23 H 4.773867 4.328092 4.774223 2.049028 2.049132 21 22 23 21 C 0.000000 22 H 1.098509 0.000000 23 H 1.095537 1.798975 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 0.728358 -1.294048 0.108005 2 6 0 0.728892 1.294156 0.106409 3 6 0 -0.438578 -0.775950 -0.766113 4 1 0 -0.342142 -1.186722 -1.777420 5 6 0 -0.438545 0.775466 -0.766687 6 1 0 -0.342780 1.185451 -1.778392 7 1 0 0.709551 2.385864 0.139703 8 1 0 0.708583 -2.385708 0.142616 9 6 0 2.032861 0.777558 -0.568637 10 1 0 2.095252 1.167395 -1.591373 11 1 0 2.896687 1.171068 -0.027658 12 6 0 2.032725 -0.778807 -0.567354 13 1 0 2.095599 -1.170377 -1.589393 14 1 0 2.896161 -1.171544 -0.025196 15 6 0 0.628145 -0.668083 1.480928 16 1 0 0.563884 -1.277842 2.377744 17 6 0 0.628390 0.669923 1.480098 18 1 0 0.564431 1.280807 2.376169 19 8 0 -1.729414 -1.144076 -0.279720 20 8 0 -1.728920 1.144083 -0.279416 21 6 0 -2.332176 0.000013 0.293416 22 1 0 -2.200537 -0.000052 1.384009 23 1 0 -3.398445 0.000228 0.041873 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0391072 1.1646555 1.0619358 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 675.2226908851 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= 225 RedAO= T EigKep= 8.40D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 2 Attempt 2\Endo\lb3714_ex2_endo_product_b3lyp_631g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000149 0.000128 -0.000051 Ang= -0.02 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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) = -500.602452359 A.U. after 10 cycles NFock= 10 Conv=0.67D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000317673 -0.000668590 0.000757740 2 6 -0.000295349 0.000668806 0.000757940 3 6 0.001322484 0.001195113 0.000416072 4 1 0.000097165 0.000152440 -0.000590096 5 6 0.001312240 -0.001201132 0.000425564 6 1 0.000098431 -0.000153350 -0.000586311 7 1 0.000008744 -0.000523217 0.000038816 8 1 0.000010534 0.000523370 0.000039906 9 6 0.000033914 0.000333108 -0.000014468 10 1 -0.000012865 0.000050451 -0.000210712 11 1 -0.000489377 0.000076995 0.000207456 12 6 0.000036617 -0.000330150 -0.000012598 13 1 -0.000012770 -0.000051086 -0.000212293 14 1 -0.000493102 -0.000075779 0.000202742 15 6 -0.000137472 0.001027549 -0.000254176 16 1 0.000026711 -0.000399739 -0.000146038 17 6 -0.000179952 -0.001028120 -0.000250560 18 1 0.000029502 0.000399755 -0.000146072 19 8 -0.001091549 -0.001040303 -0.000133829 20 8 -0.001071473 0.001061192 -0.000150571 21 6 0.000288046 -0.000023028 -0.000817885 22 1 0.000124476 0.000005607 0.000754887 23 1 0.000712719 0.000000108 -0.000075514 ------------------------------------------------------------------- Cartesian Forces: Max 0.001322484 RMS 0.000541438 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000872292 RMS 0.000262519 Search for a local minimum. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.91D-04 DEPred=-3.72D-04 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 8.94D-02 DXNew= 8.4853D-01 2.6830D-01 Trust test= 1.05D+00 RLast= 8.94D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00366 0.00626 0.01163 0.01271 0.01620 Eigenvalues --- 0.01842 0.01962 0.02910 0.03161 0.03711 Eigenvalues --- 0.04259 0.04477 0.04615 0.04839 0.04892 Eigenvalues --- 0.04941 0.05009 0.05491 0.06534 0.06949 Eigenvalues --- 0.07453 0.07569 0.07741 0.07813 0.08303 Eigenvalues --- 0.08387 0.08816 0.09029 0.09859 0.10126 Eigenvalues --- 0.11738 0.12144 0.12375 0.14937 0.16000 Eigenvalues --- 0.16842 0.18519 0.20575 0.23401 0.24224 Eigenvalues --- 0.25538 0.25613 0.27295 0.27672 0.28067 Eigenvalues --- 0.30093 0.32608 0.32904 0.33014 0.33095 Eigenvalues --- 0.33174 0.33195 0.33354 0.33382 0.33853 Eigenvalues --- 0.34203 0.35501 0.35878 0.36218 0.36440 Eigenvalues --- 0.37895 0.39036 0.51566 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.34792933D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.07006 -0.07006 Iteration 1 RMS(Cart)= 0.00586796 RMS(Int)= 0.00002467 Iteration 2 RMS(Cart)= 0.00002924 RMS(Int)= 0.00000559 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000559 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92404 0.00087 -0.00007 0.00337 0.00330 2.92734 R2 2.06431 0.00052 -0.00004 0.00136 0.00132 2.06563 R3 2.94152 0.00046 -0.00003 0.00171 0.00168 2.94320 R4 2.85767 -0.00049 -0.00014 -0.00168 -0.00182 2.85585 R5 2.92404 0.00087 -0.00008 0.00340 0.00332 2.92736 R6 2.06431 0.00052 -0.00004 0.00136 0.00132 2.06563 R7 2.94148 0.00046 -0.00002 0.00170 0.00168 2.94316 R8 2.85767 -0.00049 -0.00014 -0.00169 -0.00183 2.85584 R9 2.07076 0.00059 0.00004 0.00165 0.00170 2.07246 R10 2.93175 0.00061 0.00017 0.00262 0.00279 2.93454 R11 2.69798 -0.00072 -0.00112 -0.00209 -0.00321 2.69476 R12 2.07079 0.00059 0.00004 0.00164 0.00169 2.07247 R13 2.69800 -0.00072 -0.00112 -0.00209 -0.00321 2.69479 R14 2.07169 0.00018 -0.00009 0.00045 0.00035 2.07204 R15 2.06465 0.00046 -0.00022 0.00124 0.00102 2.06567 R16 2.94110 -0.00028 0.00037 -0.00132 -0.00095 2.94016 R17 2.07168 0.00018 -0.00009 0.00045 0.00036 2.07204 R18 2.06465 0.00046 -0.00022 0.00125 0.00102 2.06567 R19 2.05296 -0.00034 0.00009 -0.00084 -0.00075 2.05221 R20 2.52846 0.00035 0.00031 0.00051 0.00082 2.52928 R21 2.05295 -0.00034 0.00009 -0.00084 -0.00075 2.05221 R22 2.67297 -0.00006 -0.00105 -0.00053 -0.00158 2.67140 R23 2.67311 -0.00008 -0.00106 -0.00058 -0.00164 2.67147 R24 2.07588 0.00074 0.00048 0.00220 0.00268 2.07856 R25 2.07027 0.00071 0.00031 0.00209 0.00240 2.07267 A1 1.91650 -0.00010 0.00013 -0.00035 -0.00023 1.91627 A2 1.85045 0.00011 -0.00047 0.00119 0.00071 1.85116 A3 1.90107 0.00010 -0.00010 0.00038 0.00028 1.90136 A4 1.93875 0.00006 0.00000 -0.00021 -0.00021 1.93854 A5 1.96459 0.00001 0.00023 -0.00039 -0.00016 1.96443 A6 1.88854 -0.00017 0.00017 -0.00051 -0.00033 1.88820 A7 1.91649 -0.00010 0.00012 -0.00033 -0.00021 1.91628 A8 1.85052 0.00011 -0.00048 0.00117 0.00069 1.85121 A9 1.90081 0.00011 -0.00009 0.00053 0.00043 1.90124 A10 1.93877 0.00006 0.00000 -0.00023 -0.00022 1.93855 A11 1.96457 0.00001 0.00023 -0.00039 -0.00016 1.96441 A12 1.88875 -0.00017 0.00017 -0.00065 -0.00048 1.88828 A13 1.90654 0.00001 -0.00052 0.00027 -0.00026 1.90629 A14 1.91243 -0.00016 0.00013 -0.00099 -0.00085 1.91157 A15 1.98566 0.00045 0.00001 0.00328 0.00330 1.98896 A16 1.95467 0.00007 -0.00056 -0.00093 -0.00149 1.95318 A17 1.87269 -0.00010 0.00110 -0.00081 0.00029 1.87298 A18 1.83174 -0.00027 -0.00015 -0.00085 -0.00101 1.83073 A19 1.91243 -0.00016 0.00014 -0.00097 -0.00083 1.91160 A20 1.90667 0.00001 -0.00053 0.00024 -0.00029 1.90638 A21 1.98535 0.00046 0.00001 0.00339 0.00341 1.98876 A22 1.95463 0.00007 -0.00055 -0.00095 -0.00150 1.95314 A23 1.83179 -0.00027 -0.00015 -0.00087 -0.00103 1.83076 A24 1.87285 -0.00010 0.00110 -0.00088 0.00022 1.87307 A25 1.91159 0.00001 -0.00029 0.00045 0.00017 1.91176 A26 1.90505 0.00016 -0.00024 0.00204 0.00180 1.90686 A27 1.90864 0.00005 0.00009 -0.00006 0.00003 1.90867 A28 1.86382 0.00005 0.00041 0.00066 0.00106 1.86489 A29 1.93518 -0.00004 -0.00008 -0.00100 -0.00108 1.93410 A30 1.93888 -0.00022 0.00010 -0.00201 -0.00191 1.93697 A31 1.90862 0.00005 0.00009 -0.00005 0.00004 1.90867 A32 1.91168 0.00001 -0.00029 0.00044 0.00015 1.91183 A33 1.90493 0.00016 -0.00024 0.00209 0.00185 1.90678 A34 1.93521 -0.00004 -0.00008 -0.00103 -0.00111 1.93410 A35 1.93885 -0.00022 0.00010 -0.00199 -0.00189 1.93696 A36 1.86387 0.00004 0.00041 0.00063 0.00104 1.86491 A37 2.11889 0.00022 0.00080 0.00196 0.00275 2.12164 A38 1.99694 0.00007 0.00013 0.00008 0.00021 1.99715 A39 2.16736 -0.00029 -0.00093 -0.00203 -0.00296 2.16440 A40 1.99695 0.00007 0.00013 0.00007 0.00020 1.99715 A41 2.11889 0.00022 0.00080 0.00196 0.00275 2.12164 A42 2.16735 -0.00029 -0.00093 -0.00203 -0.00295 2.16439 A43 1.89101 0.00067 0.00010 0.00463 0.00470 1.89571 A44 1.89108 0.00067 0.00010 0.00461 0.00468 1.89575 A45 1.88427 -0.00067 0.00033 -0.00130 -0.00100 1.88327 A46 1.92961 0.00011 0.00039 0.00002 0.00041 1.93002 A47 1.89851 0.00030 0.00063 0.00165 0.00227 1.90078 A48 1.92941 0.00012 0.00040 0.00010 0.00050 1.92992 A49 1.89856 0.00030 0.00062 0.00166 0.00228 1.90084 A50 1.92259 -0.00016 -0.00228 -0.00205 -0.00433 1.91827 D1 -1.03249 -0.00005 -0.00082 -0.00170 -0.00252 -1.03500 D2 3.10342 -0.00004 0.00014 -0.00008 0.00005 3.10348 D3 1.05936 0.00012 0.00023 -0.00039 -0.00016 1.05920 D4 1.06330 0.00002 -0.00103 -0.00144 -0.00247 1.06083 D5 -1.08397 0.00004 -0.00007 0.00017 0.00010 -1.08387 D6 -3.12804 0.00020 0.00002 -0.00014 -0.00012 -3.12815 D7 3.09202 -0.00007 -0.00112 -0.00123 -0.00235 3.08967 D8 0.94474 -0.00005 -0.00017 0.00039 0.00022 0.94496 D9 -1.09933 0.00011 -0.00008 0.00008 0.00001 -1.09932 D10 1.08087 0.00010 0.00007 0.00060 0.00067 1.08154 D11 -1.04315 0.00011 0.00029 0.00163 0.00192 -1.04124 D12 -3.07806 -0.00004 0.00010 -0.00057 -0.00047 -3.07853 D13 -3.12109 0.00008 -0.00007 0.00078 0.00071 -3.12038 D14 1.03807 0.00009 0.00016 0.00181 0.00196 1.04004 D15 -0.99683 -0.00006 -0.00003 -0.00039 -0.00043 -0.99726 D16 -0.95630 0.00001 0.00034 -0.00020 0.00014 -0.95616 D17 -3.08032 0.00002 0.00056 0.00083 0.00139 -3.07893 D18 1.16796 -0.00013 0.00037 -0.00137 -0.00100 1.16696 D19 2.14816 -0.00007 0.00015 -0.00217 -0.00202 2.14614 D20 -0.99487 -0.00008 0.00020 -0.00109 -0.00088 -0.99576 D21 0.01834 -0.00002 -0.00009 -0.00173 -0.00182 0.01652 D22 -3.12469 -0.00003 -0.00005 -0.00064 -0.00069 -3.12538 D23 -2.13086 0.00002 -0.00037 -0.00084 -0.00121 -2.13207 D24 1.00929 0.00001 -0.00032 0.00024 -0.00008 1.00921 D25 -3.10404 0.00004 -0.00011 0.00023 0.00012 -3.10392 D26 1.03183 0.00005 0.00084 0.00187 0.00271 1.03454 D27 -1.06011 -0.00012 -0.00019 0.00060 0.00040 -1.05971 D28 1.08329 -0.00004 0.00011 -0.00001 0.00010 1.08339 D29 -1.06402 -0.00003 0.00105 0.00163 0.00269 -1.06133 D30 3.12722 -0.00020 0.00002 0.00037 0.00038 3.12760 D31 -0.94558 0.00005 0.00020 -0.00013 0.00008 -0.94550 D32 -3.09289 0.00007 0.00115 0.00152 0.00267 -3.09022 D33 1.09836 -0.00011 0.00012 0.00025 0.00035 1.09871 D34 1.04259 -0.00011 -0.00027 -0.00144 -0.00171 1.04088 D35 3.07746 0.00004 -0.00008 0.00078 0.00070 3.07815 D36 -1.08134 -0.00010 -0.00005 -0.00045 -0.00050 -1.08185 D37 -1.03868 -0.00009 -0.00013 -0.00162 -0.00176 -1.04044 D38 0.99619 0.00006 0.00006 0.00059 0.00065 0.99684 D39 3.12057 -0.00008 0.00009 -0.00064 -0.00055 3.12002 D40 3.07958 -0.00001 -0.00054 -0.00054 -0.00108 3.07849 D41 -1.16874 0.00013 -0.00035 0.00167 0.00132 -1.16742 D42 0.95565 -0.00001 -0.00032 0.00044 0.00012 0.95577 D43 0.99513 0.00008 -0.00018 0.00066 0.00048 0.99561 D44 -2.14803 0.00007 -0.00010 0.00213 0.00203 -2.14600 D45 3.12473 0.00003 0.00007 0.00035 0.00042 3.12514 D46 -0.01843 0.00003 0.00015 0.00182 0.00197 -0.01647 D47 -1.00908 -0.00002 0.00034 -0.00065 -0.00031 -1.00939 D48 2.13094 -0.00002 0.00042 0.00081 0.00124 2.13218 D49 0.00055 0.00000 -0.00003 -0.00013 -0.00016 0.00039 D50 2.11921 -0.00006 -0.00097 -0.00112 -0.00209 2.11713 D51 -2.13764 -0.00030 -0.00003 -0.00314 -0.00317 -2.14081 D52 -2.11798 0.00006 0.00092 0.00082 0.00174 -2.11624 D53 0.00068 0.00000 -0.00003 -0.00016 -0.00019 0.00049 D54 2.02702 -0.00024 0.00091 -0.00218 -0.00127 2.02575 D55 2.13908 0.00030 -0.00003 0.00274 0.00272 2.14180 D56 -2.02544 0.00024 -0.00097 0.00176 0.00078 -2.02465 D57 0.00089 0.00000 -0.00003 -0.00027 -0.00030 0.00060 D58 1.84645 -0.00004 0.00041 0.00775 0.00817 1.85462 D59 -2.32584 0.00018 0.00054 0.00958 0.01013 -2.31571 D60 -0.24392 0.00008 0.00034 0.00769 0.00804 -0.23588 D61 -1.84779 0.00005 -0.00037 -0.00739 -0.00776 -1.85555 D62 0.24244 -0.00007 -0.00029 -0.00725 -0.00755 0.23489 D63 2.32442 -0.00018 -0.00048 -0.00920 -0.00969 2.31473 D64 0.00042 0.00000 -0.00002 -0.00011 -0.00013 0.00029 D65 2.11019 0.00002 -0.00037 -0.00025 -0.00062 2.10957 D66 -2.10325 -0.00009 0.00016 -0.00142 -0.00126 -2.10451 D67 -2.10923 -0.00002 0.00033 0.00000 0.00033 -2.10890 D68 0.00054 0.00000 -0.00002 -0.00014 -0.00016 0.00038 D69 2.07028 -0.00011 0.00050 -0.00131 -0.00080 2.06948 D70 2.10428 0.00009 -0.00019 0.00112 0.00092 2.10521 D71 -2.06913 0.00011 -0.00055 0.00098 0.00043 -2.06871 D72 0.00061 0.00000 -0.00002 -0.00019 -0.00021 0.00040 D73 -0.00004 0.00001 -0.00002 0.00025 0.00023 0.00018 D74 -3.14002 0.00001 -0.00011 -0.00127 -0.00137 -3.14139 D75 3.14006 -0.00001 0.00003 0.00137 0.00140 3.14146 D76 0.00009 0.00000 -0.00006 -0.00015 -0.00020 -0.00012 D77 0.40703 -0.00030 -0.00044 -0.01334 -0.01378 0.39325 D78 -1.70551 -0.00009 -0.00137 -0.01265 -0.01402 -1.71953 D79 2.46446 -0.00015 0.00081 -0.01119 -0.01038 2.45408 D80 -0.40642 0.00029 0.00042 0.01316 0.01358 -0.39284 D81 1.70624 0.00008 0.00134 0.01242 0.01376 1.72000 D82 -2.46381 0.00015 -0.00083 0.01102 0.01019 -2.45362 Item Value Threshold Converged? Maximum Force 0.000872 0.000450 NO RMS Force 0.000263 0.000300 YES Maximum Displacement 0.046391 0.001800 NO RMS Displacement 0.005867 0.001200 NO Predicted change in Energy=-3.253853D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.348264 0.626599 0.016569 2 6 0 -0.348691 -1.961799 0.014274 3 6 0 0.818052 0.109448 -0.862020 4 1 0 0.716923 0.519388 -1.874180 5 6 0 0.818001 -1.443445 -0.863122 6 1 0 0.717342 -1.851895 -1.875940 7 1 0 -0.329724 -3.054209 0.047679 8 1 0 -0.328953 1.718943 0.051894 9 6 0 -1.655509 -1.444736 -0.656945 10 1 0 -1.720674 -1.833323 -1.680184 11 1 0 -2.519260 -1.836613 -0.113576 12 6 0 -1.655383 0.111127 -0.655340 13 1 0 -1.720871 0.501838 -1.677747 14 1 0 -2.518857 0.502010 -0.110817 15 6 0 -0.244290 0.000382 1.388035 16 1 0 -0.176284 0.607016 2.286215 17 6 0 -0.244641 -1.338056 1.386857 18 1 0 -0.176851 -1.946304 2.283959 19 8 0 2.110343 0.475572 -0.383025 20 8 0 2.109980 -1.810380 -0.383873 21 6 0 2.724431 -0.667685 0.177550 22 1 0 2.614672 -0.668132 1.271988 23 1 0 3.787814 -0.667705 -0.091164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.588399 0.000000 3 C 1.549083 2.533623 0.000000 4 H 2.172798 3.295160 1.096697 0.000000 5 C 2.533597 1.549092 1.552894 2.210241 0.000000 6 H 3.295458 2.172882 2.210214 2.371284 1.096706 7 H 3.680986 1.093085 3.486212 4.190418 2.177474 8 H 1.093086 3.680987 2.177460 2.498510 3.486181 9 C 2.540263 1.557454 2.928489 3.311778 2.482089 10 H 3.288419 2.184040 3.299831 3.393341 2.695268 11 H 3.285966 2.177932 3.935095 4.373025 3.442922 12 C 1.557477 2.540246 2.482056 2.698163 2.928737 13 H 2.184107 3.288666 2.695461 2.445758 3.300547 14 H 2.177894 3.285669 3.442873 3.685108 3.935147 15 C 1.511250 2.397555 2.490625 3.440253 2.877639 16 H 2.276236 3.433693 3.338811 4.256099 3.887328 17 C 2.397559 1.511246 2.877852 3.874153 2.490526 18 H 3.433695 2.276234 3.887562 4.916156 3.338670 19 O 2.495442 3.485035 1.426008 2.041343 2.362894 20 O 3.484564 2.495298 2.362932 3.096682 1.426019 21 C 3.338044 3.338483 2.306279 3.106256 2.306356 22 H 3.468630 3.469429 2.895940 3.861351 2.896176 23 H 4.335201 4.335489 3.165071 3.744156 3.165040 6 7 8 9 10 6 H 0.000000 7 H 2.498443 0.000000 8 H 4.190724 4.773154 0.000000 9 C 2.698546 2.201046 3.503008 0.000000 10 H 2.445933 2.531959 4.189937 1.096478 0.000000 11 H 3.685343 2.510500 4.179330 1.093107 1.758411 12 C 3.312574 3.502993 2.201060 1.555864 2.198967 13 H 3.394735 4.190210 2.531884 2.198968 2.335163 14 H 4.373730 4.179009 2.510593 2.198510 2.924686 15 C 3.874171 3.336822 2.178507 2.874343 3.867318 16 H 4.916131 4.294084 2.500375 3.880719 4.906395 17 C 3.440245 2.178490 3.336836 2.485770 3.439579 18 H 4.255967 2.500355 4.294099 3.329702 4.255653 19 O 3.096183 4.312631 2.772236 4.236066 4.657286 20 O 2.041428 2.772274 4.312124 3.793043 4.044115 21 C 3.106056 3.878173 3.877491 4.525932 4.956697 22 H 3.861426 3.982683 3.981418 4.749562 5.372915 23 H 3.743732 4.761176 4.760706 5.527535 5.850392 11 12 13 14 15 11 H 0.000000 12 C 2.198519 0.000000 13 H 2.924451 1.096476 0.000000 14 H 2.338625 1.093107 1.758424 0.000000 15 C 3.287077 2.485725 3.439589 2.769809 0.000000 16 H 4.149681 3.329622 4.255561 3.353272 1.085982 17 C 2.770153 2.874177 3.867333 3.286476 1.338438 18 H 3.353668 3.880536 4.906375 4.148998 2.144018 19 O 5.181894 3.793108 4.044155 4.637271 2.984418 20 O 4.637199 4.236018 4.657884 5.181490 3.458483 21 C 5.380283 4.525818 4.956876 5.379908 3.274888 22 H 5.444483 4.749233 5.372774 5.443758 2.938374 23 H 6.414517 5.527501 5.850699 6.414259 4.346519 16 17 18 19 20 16 H 0.000000 17 C 2.144020 0.000000 18 H 2.553321 1.085981 0.000000 19 O 3.517212 3.459433 4.267264 0.000000 20 O 4.266167 2.983759 3.516447 2.285953 0.000000 21 C 3.805980 3.275242 3.806476 1.413643 1.413682 22 H 3.231733 2.938991 3.232709 2.074000 2.073963 23 H 4.794885 4.346793 4.795268 2.050896 2.050978 21 22 23 21 C 0.000000 22 H 1.099929 0.000000 23 H 1.096809 1.798457 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 0.730547 -1.294168 0.108229 2 6 0 0.730971 1.294230 0.107085 3 6 0 -0.441298 -0.776624 -0.762739 4 1 0 -0.346572 -1.186112 -1.775701 5 6 0 -0.441247 0.776270 -0.763149 6 1 0 -0.346991 1.185172 -1.776401 7 1 0 0.712221 2.386626 0.141096 8 1 0 0.711455 -2.386528 0.143187 9 6 0 2.033517 0.777465 -0.572613 10 1 0 2.092214 1.166508 -1.596070 11 1 0 2.900688 1.169098 -0.034542 12 6 0 2.033394 -0.778399 -0.571702 13 1 0 2.092415 -1.168655 -1.594676 14 1 0 2.900292 -1.169526 -0.032822 15 6 0 0.635249 -0.668562 1.480603 16 1 0 0.572920 -1.275597 2.378924 17 6 0 0.635599 0.669875 1.480019 18 1 0 0.573484 1.277723 2.377804 19 8 0 -1.730536 -1.142959 -0.275747 20 8 0 -1.730169 1.142994 -0.275578 21 6 0 -2.341063 0.000049 0.289209 22 1 0 -2.224387 0.000008 1.382932 23 1 0 -3.406123 0.000191 0.027223 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0404694 1.1615370 1.0593010 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.8911776313 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= 225 RedAO= T EigKep= 8.44D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 2 Attempt 2\Endo\lb3714_ex2_endo_product_b3lyp_631g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000069 -0.000698 -0.000006 Ang= -0.08 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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) = -500.602484265 A.U. after 10 cycles NFock= 10 Conv=0.55D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000091683 -0.000001827 0.000353936 2 6 -0.000089439 0.000002793 0.000355326 3 6 0.000258996 0.000260344 -0.000227782 4 1 0.000027667 0.000047340 -0.000081456 5 6 0.000254730 -0.000265307 -0.000221486 6 1 0.000025295 -0.000050524 -0.000077719 7 1 -0.000005133 -0.000102646 -0.000028110 8 1 -0.000005425 0.000102680 -0.000026997 9 6 0.000259155 0.000138870 -0.000059201 10 1 -0.000040694 -0.000045693 -0.000033284 11 1 -0.000026532 -0.000068940 0.000051064 12 6 0.000262743 -0.000136824 -0.000053516 13 1 -0.000038099 0.000047054 -0.000032621 14 1 -0.000028167 0.000068804 0.000049101 15 6 0.000122955 0.000146693 -0.000082374 16 1 -0.000001132 -0.000022925 -0.000073880 17 6 0.000142332 -0.000145404 -0.000083407 18 1 -0.000003408 0.000022950 -0.000073456 19 8 -0.000531671 0.000199926 0.000151937 20 8 -0.000521544 -0.000187799 0.000142236 21 6 0.000185195 -0.000010158 0.000256514 22 1 -0.000108403 0.000002050 0.000079358 23 1 -0.000047740 -0.000001459 -0.000284183 ------------------------------------------------------------------- Cartesian Forces: Max 0.000531671 RMS 0.000164402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000413402 RMS 0.000091661 Search for a local minimum. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.19D-05 DEPred=-3.25D-05 R= 9.81D-01 TightC=F SS= 1.41D+00 RLast= 4.23D-02 DXNew= 8.4853D-01 1.2684D-01 Trust test= 9.81D-01 RLast= 4.23D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00366 0.00626 0.01061 0.01164 0.01621 Eigenvalues --- 0.01838 0.01965 0.03046 0.03159 0.03712 Eigenvalues --- 0.04264 0.04479 0.04606 0.04829 0.04889 Eigenvalues --- 0.04944 0.05003 0.05551 0.06526 0.06860 Eigenvalues --- 0.07455 0.07564 0.07737 0.07798 0.08225 Eigenvalues --- 0.08374 0.08838 0.09633 0.10127 0.10176 Eigenvalues --- 0.11740 0.12141 0.12409 0.15026 0.16000 Eigenvalues --- 0.16862 0.18520 0.21754 0.23642 0.24233 Eigenvalues --- 0.25357 0.25539 0.27291 0.28069 0.28703 Eigenvalues --- 0.29868 0.32507 0.32904 0.33014 0.33092 Eigenvalues --- 0.33184 0.33195 0.33343 0.33382 0.33752 Eigenvalues --- 0.33921 0.34910 0.35897 0.36218 0.36256 Eigenvalues --- 0.37305 0.39064 0.51395 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-3.17810218D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.97653 0.04245 -0.01898 Iteration 1 RMS(Cart)= 0.00126826 RMS(Int)= 0.00000207 Iteration 2 RMS(Cart)= 0.00000248 RMS(Int)= 0.00000073 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000073 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92734 -0.00010 -0.00010 0.00031 0.00021 2.92755 R2 2.06563 0.00010 -0.00004 0.00040 0.00035 2.06599 R3 2.94320 -0.00012 -0.00005 -0.00024 -0.00029 2.94291 R4 2.85585 -0.00013 0.00000 -0.00066 -0.00065 2.85519 R5 2.92736 -0.00011 -0.00010 0.00029 0.00019 2.92755 R6 2.06563 0.00010 -0.00004 0.00040 0.00035 2.06599 R7 2.94316 -0.00011 -0.00004 -0.00022 -0.00026 2.94290 R8 2.85584 -0.00013 0.00000 -0.00065 -0.00065 2.85519 R9 2.07246 0.00009 -0.00003 0.00043 0.00040 2.07285 R10 2.93454 0.00027 -0.00002 0.00182 0.00180 2.93635 R11 2.69476 -0.00041 -0.00023 -0.00118 -0.00140 2.69336 R12 2.07247 0.00009 -0.00003 0.00042 0.00039 2.07286 R13 2.69479 -0.00041 -0.00023 -0.00118 -0.00141 2.69338 R14 2.07204 0.00005 -0.00003 0.00018 0.00015 2.07219 R15 2.06567 0.00007 -0.00008 0.00036 0.00027 2.06594 R16 2.94016 0.00008 0.00012 -0.00036 -0.00024 2.93992 R17 2.07204 0.00005 -0.00003 0.00018 0.00015 2.07219 R18 2.06567 0.00007 -0.00008 0.00036 0.00027 2.06594 R19 2.05221 -0.00007 0.00004 -0.00028 -0.00024 2.05197 R20 2.52928 0.00014 0.00006 0.00019 0.00026 2.52954 R21 2.05221 -0.00007 0.00004 -0.00028 -0.00024 2.05197 R22 2.67140 0.00020 -0.00025 0.00039 0.00014 2.67154 R23 2.67147 0.00019 -0.00025 0.00036 0.00011 2.67158 R24 2.07856 0.00009 0.00007 0.00048 0.00055 2.07912 R25 2.07267 0.00002 0.00003 0.00030 0.00033 2.07300 A1 1.91627 0.00002 0.00004 -0.00009 -0.00005 1.91623 A2 1.85116 -0.00006 -0.00015 -0.00004 -0.00019 1.85098 A3 1.90136 -0.00006 -0.00003 -0.00086 -0.00089 1.90047 A4 1.93854 0.00003 0.00000 -0.00001 0.00000 1.93854 A5 1.96443 0.00001 0.00007 0.00025 0.00032 1.96475 A6 1.88820 0.00005 0.00005 0.00071 0.00076 1.88897 A7 1.91628 0.00002 0.00004 -0.00009 -0.00005 1.91623 A8 1.85121 -0.00006 -0.00015 -0.00006 -0.00020 1.85101 A9 1.90124 -0.00006 -0.00004 -0.00083 -0.00087 1.90037 A10 1.93855 0.00003 0.00001 -0.00001 -0.00001 1.93854 A11 1.96441 0.00001 0.00007 0.00026 0.00033 1.96474 A12 1.88828 0.00005 0.00006 0.00070 0.00075 1.88903 A13 1.90629 0.00010 -0.00013 0.00100 0.00086 1.90715 A14 1.91157 0.00000 0.00006 -0.00023 -0.00018 1.91140 A15 1.98896 -0.00024 -0.00007 -0.00207 -0.00215 1.98681 A16 1.95318 -0.00002 -0.00012 0.00067 0.00055 1.95374 A17 1.87298 0.00007 0.00029 0.00055 0.00085 1.87382 A18 1.83073 0.00009 -0.00002 0.00005 0.00004 1.83076 A19 1.91160 0.00000 0.00006 -0.00024 -0.00019 1.91141 A20 1.90638 0.00010 -0.00014 0.00097 0.00084 1.90722 A21 1.98876 -0.00024 -0.00008 -0.00201 -0.00209 1.98667 A22 1.95314 -0.00002 -0.00011 0.00069 0.00058 1.95371 A23 1.83076 0.00009 -0.00002 0.00004 0.00002 1.83078 A24 1.87307 0.00007 0.00029 0.00053 0.00082 1.87389 A25 1.91176 0.00001 -0.00008 0.00028 0.00019 1.91196 A26 1.90686 -0.00005 -0.00011 -0.00028 -0.00039 1.90647 A27 1.90867 0.00003 0.00002 0.00022 0.00024 1.90891 A28 1.86489 -0.00001 0.00009 -0.00022 -0.00013 1.86476 A29 1.93410 0.00003 0.00000 0.00017 0.00017 1.93427 A30 1.93697 0.00000 0.00007 -0.00018 -0.00010 1.93687 A31 1.90867 0.00003 0.00002 0.00022 0.00024 1.90891 A32 1.91183 0.00000 -0.00008 0.00025 0.00017 1.91200 A33 1.90678 -0.00005 -0.00011 -0.00025 -0.00036 1.90642 A34 1.93410 0.00003 0.00000 0.00017 0.00018 1.93428 A35 1.93696 0.00000 0.00007 -0.00017 -0.00010 1.93686 A36 1.86491 -0.00001 0.00009 -0.00023 -0.00014 1.86477 A37 2.12164 -0.00004 0.00015 0.00006 0.00021 2.12185 A38 1.99715 0.00003 0.00003 0.00020 0.00023 1.99738 A39 2.16440 0.00001 -0.00018 -0.00026 -0.00044 2.16396 A40 1.99715 0.00003 0.00003 0.00020 0.00023 1.99738 A41 2.12164 -0.00004 0.00015 0.00005 0.00021 2.12185 A42 2.16439 0.00001 -0.00018 -0.00026 -0.00044 2.16396 A43 1.89571 -0.00014 -0.00008 0.00093 0.00085 1.89656 A44 1.89575 -0.00013 -0.00008 0.00092 0.00083 1.89659 A45 1.88327 0.00011 0.00011 0.00054 0.00065 1.88392 A46 1.93002 -0.00005 0.00010 -0.00009 0.00001 1.93003 A47 1.90078 -0.00010 0.00012 -0.00091 -0.00079 1.89999 A48 1.92992 -0.00005 0.00010 -0.00005 0.00004 1.92996 A49 1.90084 -0.00011 0.00012 -0.00092 -0.00081 1.90004 A50 1.91827 0.00019 -0.00052 0.00138 0.00086 1.91913 D1 -1.03500 0.00003 -0.00016 0.00161 0.00145 -1.03355 D2 3.10348 -0.00001 0.00004 0.00028 0.00032 3.10379 D3 1.05920 0.00004 0.00007 0.00167 0.00173 1.06093 D4 1.06083 0.00005 -0.00022 0.00153 0.00131 1.06215 D5 -1.08387 0.00001 -0.00002 0.00020 0.00018 -1.08370 D6 -3.12815 0.00005 0.00001 0.00159 0.00160 -3.12656 D7 3.08967 0.00005 -0.00025 0.00192 0.00167 3.09133 D8 0.94496 0.00001 -0.00005 0.00059 0.00053 0.94549 D9 -1.09932 0.00005 -0.00002 0.00197 0.00195 -1.09737 D10 1.08154 0.00002 0.00000 0.00027 0.00027 1.08180 D11 -1.04124 -0.00004 0.00003 -0.00024 -0.00021 -1.04144 D12 -3.07853 0.00000 0.00004 0.00003 0.00007 -3.07846 D13 -3.12038 0.00002 -0.00003 0.00013 0.00010 -3.12028 D14 1.04004 -0.00004 0.00000 -0.00038 -0.00038 1.03966 D15 -0.99726 0.00000 0.00000 -0.00010 -0.00010 -0.99736 D16 -0.95616 0.00009 0.00009 0.00094 0.00103 -0.95513 D17 -3.07893 0.00004 0.00012 0.00043 0.00055 -3.07838 D18 1.16696 0.00008 0.00012 0.00070 0.00083 1.16779 D19 2.14614 0.00000 0.00009 -0.00081 -0.00072 2.14542 D20 -0.99576 -0.00003 0.00008 -0.00074 -0.00066 -0.99642 D21 0.01652 0.00002 0.00002 -0.00027 -0.00025 0.01627 D22 -3.12538 -0.00001 0.00000 -0.00020 -0.00019 -3.12557 D23 -2.13207 -0.00007 -0.00007 -0.00093 -0.00100 -2.13308 D24 1.00921 -0.00010 -0.00008 -0.00086 -0.00095 1.00826 D25 -3.10392 0.00001 -0.00003 -0.00011 -0.00014 -3.10406 D26 1.03454 -0.00003 0.00016 -0.00144 -0.00128 1.03327 D27 -1.05971 -0.00004 -0.00006 -0.00149 -0.00155 -1.06126 D28 1.08339 -0.00001 0.00003 -0.00001 0.00001 1.08340 D29 -1.06133 -0.00005 0.00022 -0.00135 -0.00112 -1.06246 D30 3.12760 -0.00005 0.00000 -0.00139 -0.00140 3.12620 D31 -0.94550 -0.00001 0.00005 -0.00039 -0.00033 -0.94583 D32 -3.09022 -0.00005 0.00025 -0.00172 -0.00147 -3.09169 D33 1.09871 -0.00005 0.00002 -0.00176 -0.00174 1.09697 D34 1.04088 0.00004 -0.00003 0.00039 0.00036 1.04123 D35 3.07815 0.00000 -0.00004 0.00012 0.00009 3.07824 D36 -1.08185 -0.00002 0.00000 -0.00013 -0.00013 -1.08198 D37 -1.04044 0.00004 0.00001 0.00054 0.00054 -1.03990 D38 0.99684 0.00000 0.00000 0.00027 0.00027 0.99711 D39 3.12002 -0.00002 0.00004 0.00002 0.00005 3.12008 D40 3.07849 -0.00004 -0.00012 -0.00026 -0.00038 3.07811 D41 -1.16742 -0.00008 -0.00013 -0.00053 -0.00066 -1.16807 D42 0.95577 -0.00009 -0.00009 -0.00078 -0.00087 0.95490 D43 0.99561 0.00003 -0.00006 0.00089 0.00083 0.99644 D44 -2.14600 0.00000 -0.00007 0.00077 0.00069 -2.14531 D45 3.12514 0.00002 0.00001 0.00037 0.00037 3.12552 D46 -0.01647 -0.00002 -0.00001 0.00024 0.00024 -0.01623 D47 -1.00939 0.00010 0.00010 0.00102 0.00112 -1.00827 D48 2.13218 0.00007 0.00009 0.00090 0.00098 2.13317 D49 0.00039 0.00000 0.00000 -0.00016 -0.00016 0.00023 D50 2.11713 0.00011 -0.00021 0.00136 0.00115 2.11827 D51 -2.14081 0.00024 0.00007 0.00235 0.00242 -2.13839 D52 -2.11624 -0.00011 0.00021 -0.00170 -0.00149 -2.11773 D53 0.00049 0.00000 0.00000 -0.00018 -0.00019 0.00031 D54 2.02575 0.00012 0.00028 0.00081 0.00109 2.02683 D55 2.14180 -0.00024 -0.00007 -0.00272 -0.00279 2.13900 D56 -2.02465 -0.00013 -0.00028 -0.00120 -0.00149 -2.02614 D57 0.00060 0.00000 0.00000 -0.00021 -0.00021 0.00039 D58 1.85462 -0.00004 -0.00008 0.00199 0.00191 1.85653 D59 -2.31571 -0.00002 -0.00009 0.00233 0.00224 -2.31348 D60 -0.23588 0.00004 -0.00010 0.00340 0.00330 -0.23258 D61 -1.85555 0.00005 0.00008 -0.00164 -0.00156 -1.85711 D62 0.23489 -0.00003 0.00010 -0.00305 -0.00295 0.23194 D63 2.31473 0.00002 0.00010 -0.00198 -0.00188 2.31285 D64 0.00029 0.00000 0.00000 -0.00013 -0.00013 0.00016 D65 2.10957 0.00004 -0.00009 0.00044 0.00035 2.10992 D66 -2.10451 0.00005 0.00007 0.00015 0.00023 -2.10429 D67 -2.10890 -0.00004 0.00008 -0.00072 -0.00064 -2.10954 D68 0.00038 0.00000 0.00000 -0.00016 -0.00016 0.00022 D69 2.06948 0.00000 0.00016 -0.00044 -0.00028 2.06920 D70 2.10521 -0.00005 -0.00007 -0.00044 -0.00052 2.10469 D71 -2.06871 0.00000 -0.00016 0.00012 -0.00004 -2.06874 D72 0.00040 0.00000 0.00000 -0.00016 -0.00016 0.00024 D73 0.00018 0.00000 -0.00001 -0.00013 -0.00014 0.00004 D74 -3.14139 0.00004 0.00000 0.00000 0.00000 -3.14139 D75 3.14146 -0.00004 -0.00002 -0.00006 -0.00008 3.14138 D76 -0.00012 0.00000 -0.00001 0.00007 0.00006 -0.00006 D77 0.39325 -0.00004 0.00020 -0.00550 -0.00529 0.38796 D78 -1.71953 -0.00002 -0.00004 -0.00572 -0.00576 -1.72529 D79 2.45408 -0.00016 0.00046 -0.00679 -0.00632 2.44775 D80 -0.39284 0.00004 -0.00020 0.00535 0.00515 -0.38769 D81 1.72000 0.00002 0.00004 0.00555 0.00559 1.72559 D82 -2.45362 0.00016 -0.00046 0.00663 0.00617 -2.44745 Item Value Threshold Converged? Maximum Force 0.000413 0.000450 YES RMS Force 0.000092 0.000300 YES Maximum Displacement 0.006039 0.001800 NO RMS Displacement 0.001269 0.001200 NO Predicted change in Energy=-5.188766D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.348729 0.626866 0.016417 2 6 0 -0.349057 -1.962021 0.014146 3 6 0 0.817854 0.109972 -0.862166 4 1 0 0.718223 0.520617 -1.874415 5 6 0 0.817775 -1.443876 -0.863364 6 1 0 0.718412 -1.852926 -1.876291 7 1 0 -0.330312 -3.054625 0.047465 8 1 0 -0.329708 1.719406 0.051643 9 6 0 -1.655518 -1.444694 -0.657243 10 1 0 -1.721010 -1.833559 -1.680440 11 1 0 -2.519310 -1.836477 -0.113583 12 6 0 -1.655392 0.111043 -0.655751 13 1 0 -1.721045 0.501888 -1.678182 14 1 0 -2.518994 0.501915 -0.111133 15 6 0 -0.243348 0.000492 1.387322 16 1 0 -0.174447 0.606673 2.285587 17 6 0 -0.243548 -1.338082 1.386150 18 1 0 -0.174779 -1.945853 2.283348 19 8 0 2.108136 0.475898 -0.379829 20 8 0 2.107837 -1.810702 -0.381093 21 6 0 2.723439 -0.667778 0.178746 22 1 0 2.616863 -0.668408 1.273793 23 1 0 3.785963 -0.667729 -0.094044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.588887 0.000000 3 C 1.549194 2.534316 0.000000 4 H 2.173689 3.296853 1.096907 0.000000 5 C 2.534308 1.549192 1.553848 2.211644 0.000000 6 H 3.297044 2.173740 2.211630 2.373544 1.096913 7 H 3.681668 1.093273 3.487174 4.192304 2.177665 8 H 1.093274 3.681669 2.177665 2.498990 3.487163 9 C 2.540251 1.557314 2.928574 3.313397 2.481867 10 H 3.288795 2.184120 3.300411 3.395531 2.695348 11 H 3.285785 2.177630 3.935187 4.374705 3.442738 12 C 1.557322 2.540249 2.481845 2.699434 2.928725 13 H 2.184156 3.288947 2.695457 2.447220 3.300839 14 H 2.177598 3.285619 3.442705 3.686338 3.935223 15 C 1.510904 2.397550 2.489645 3.440070 2.877111 16 H 2.275943 3.433383 3.337622 4.255571 3.886534 17 C 2.397551 1.510903 2.877213 3.874410 2.489560 18 H 3.433383 2.275942 3.886643 4.916088 3.337505 19 O 2.493188 3.483743 1.425265 2.041481 2.363127 20 O 3.483456 2.493079 2.363150 3.097756 1.425274 21 C 3.337764 3.338022 2.306437 3.106228 2.306486 22 H 3.471809 3.472294 2.899074 3.863914 2.899225 23 H 4.334034 4.334200 3.162989 3.740711 3.162972 6 7 8 9 10 6 H 0.000000 7 H 2.498948 0.000000 8 H 4.192498 4.774033 0.000000 9 C 2.699680 2.201059 3.503116 0.000000 10 H 2.447348 2.531937 4.190393 1.096558 0.000000 11 H 3.686496 2.510285 4.179230 1.093251 1.758503 12 C 3.313885 3.503114 2.201063 1.555738 2.199038 13 H 3.396372 4.190559 2.531889 2.199044 2.335448 14 H 4.375140 4.179050 2.510330 2.198434 2.924712 15 C 3.874444 3.337143 2.178569 2.874549 3.867609 16 H 4.916102 4.294017 2.500558 3.880969 4.906726 17 C 3.440051 2.178560 3.337150 2.486057 3.439821 18 H 4.255470 2.500548 4.294023 3.330288 4.256179 19 O 3.097443 4.311984 2.770481 4.234468 4.656989 20 O 2.041545 2.770483 4.311676 3.791182 4.043378 21 C 3.106105 3.878101 3.877694 4.525234 4.956688 22 H 3.863965 3.985442 3.984669 4.752342 5.376078 23 H 3.740450 4.760359 4.760083 5.525448 5.848296 11 12 13 14 15 11 H 0.000000 12 C 2.198440 0.000000 13 H 2.924577 1.096556 0.000000 14 H 2.338393 1.093251 1.758512 0.000000 15 C 3.287427 2.486009 3.439812 2.770443 0.000000 16 H 4.150106 3.330213 4.256103 3.354421 1.085855 17 C 2.770684 2.874479 3.867637 3.287111 1.338575 18 H 3.354708 3.880895 4.906740 4.149753 2.143787 19 O 5.179886 3.791226 4.043392 4.634998 2.979649 20 O 4.634945 4.234435 4.657344 5.179637 3.454821 21 C 5.379380 4.525165 4.956788 5.379156 3.272471 22 H 5.446968 4.752141 5.375983 5.446530 2.939578 23 H 6.412707 5.525427 5.848473 6.412553 4.344688 16 17 18 19 20 16 H 0.000000 17 C 2.143789 0.000000 18 H 2.552526 1.085854 0.000000 19 O 3.511657 3.455376 4.262522 0.000000 20 O 4.261890 2.979183 3.511103 2.286601 0.000000 21 C 3.802730 3.272636 3.802958 1.413719 1.413740 22 H 3.231249 2.939904 3.231769 2.074297 2.074268 23 H 4.792869 4.344802 4.793023 2.050527 2.050583 21 22 23 21 C 0.000000 22 H 1.100221 0.000000 23 H 1.096983 1.799382 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 0.730540 -1.294421 0.108328 2 6 0 0.730778 1.294467 0.107607 3 6 0 -0.440559 -0.777039 -0.763937 4 1 0 -0.346119 -1.187075 -1.776931 5 6 0 -0.440534 0.776809 -0.764204 6 1 0 -0.346390 1.186469 -1.777384 7 1 0 0.712170 2.387050 0.141677 8 1 0 0.711734 -2.386983 0.142996 9 6 0 2.033786 0.777586 -0.570798 10 1 0 2.094007 1.167066 -1.594085 11 1 0 2.900349 1.169073 -0.031350 12 6 0 2.033716 -0.778151 -0.570238 13 1 0 2.094125 -1.168381 -1.593227 14 1 0 2.900117 -1.169320 -0.030300 15 6 0 0.632187 -0.668872 1.480132 16 1 0 0.567923 -1.275593 2.378376 17 6 0 0.632341 0.669703 1.479761 18 1 0 0.568165 1.276934 2.377665 19 8 0 -1.728334 -1.143298 -0.275195 20 8 0 -1.728111 1.143302 -0.275089 21 6 0 -2.340793 0.000023 0.287221 22 1 0 -2.228589 0.000000 1.381706 23 1 0 -3.404704 0.000102 0.019895 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0404413 1.1625767 1.0598876 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.9853711598 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= 225 RedAO= T EigKep= 8.42D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 2 Attempt 2\Endo\lb3714_ex2_endo_product_b3lyp_631g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000067 0.000443 -0.000019 Ang= -0.05 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.602490724 A.U. after 8 cycles NFock= 8 Conv=0.38D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000081032 0.000028302 0.000007119 2 6 -0.000078601 -0.000026829 0.000007685 3 6 -0.000022661 -0.000042476 -0.000167912 4 1 0.000003330 -0.000040242 0.000018015 5 6 -0.000022790 0.000040826 -0.000163207 6 1 0.000002916 0.000038144 0.000020309 7 1 0.000004606 0.000020936 -0.000018094 8 1 0.000004567 -0.000021044 -0.000017803 9 6 0.000062916 0.000031199 0.000037005 10 1 -0.000011221 -0.000026036 0.000016785 11 1 0.000007943 -0.000023476 -0.000015817 12 6 0.000063375 -0.000030458 0.000040605 13 1 -0.000010092 0.000026338 0.000016512 14 1 0.000006622 0.000023312 -0.000017726 15 6 0.000023059 -0.000086747 0.000002368 16 1 0.000013429 0.000041886 -0.000015409 17 6 0.000022530 0.000087136 0.000002894 18 1 0.000011282 -0.000042070 -0.000015136 19 8 -0.000131901 0.000125882 0.000147493 20 8 -0.000125458 -0.000119858 0.000138698 21 6 0.000406872 -0.000004927 0.000189340 22 1 -0.000076925 0.000001606 -0.000126460 23 1 -0.000072765 -0.000001403 -0.000087264 ------------------------------------------------------------------- Cartesian Forces: Max 0.000406872 RMS 0.000081381 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000132541 RMS 0.000031754 Search for a local minimum. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -6.46D-06 DEPred=-5.19D-06 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 1.80D-02 DXNew= 8.4853D-01 5.3905D-02 Trust test= 1.24D+00 RLast= 1.80D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00365 0.00626 0.00749 0.01164 0.01621 Eigenvalues --- 0.01838 0.01963 0.02955 0.03160 0.03710 Eigenvalues --- 0.04262 0.04476 0.04611 0.04851 0.04894 Eigenvalues --- 0.04943 0.05015 0.05469 0.06527 0.06690 Eigenvalues --- 0.07443 0.07565 0.07740 0.07884 0.08381 Eigenvalues --- 0.08471 0.08781 0.09186 0.10135 0.10306 Eigenvalues --- 0.11742 0.12146 0.12537 0.15265 0.16000 Eigenvalues --- 0.16848 0.18524 0.21857 0.23943 0.24231 Eigenvalues --- 0.25539 0.25893 0.27252 0.28070 0.28800 Eigenvalues --- 0.29988 0.32767 0.32904 0.33014 0.33093 Eigenvalues --- 0.33189 0.33195 0.33358 0.33382 0.33881 Eigenvalues --- 0.34587 0.35568 0.35909 0.36218 0.36994 Eigenvalues --- 0.39071 0.39484 0.52126 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-5.23685000D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.37490 -0.33648 -0.06058 0.02216 Iteration 1 RMS(Cart)= 0.00116675 RMS(Int)= 0.00000237 Iteration 2 RMS(Cart)= 0.00000244 RMS(Int)= 0.00000154 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000154 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92755 -0.00001 0.00023 -0.00003 0.00019 2.92775 R2 2.06599 -0.00002 0.00020 -0.00013 0.00007 2.06605 R3 2.94291 -0.00007 -0.00004 -0.00033 -0.00037 2.94254 R4 2.85519 -0.00001 -0.00027 0.00006 -0.00021 2.85499 R5 2.92755 -0.00001 0.00022 -0.00003 0.00019 2.92774 R6 2.06599 -0.00002 0.00020 -0.00013 0.00007 2.06605 R7 2.94290 -0.00007 -0.00003 -0.00033 -0.00036 2.94254 R8 2.85519 -0.00001 -0.00027 0.00007 -0.00020 2.85499 R9 2.07285 -0.00003 0.00020 -0.00016 0.00004 2.07290 R10 2.93635 -0.00005 0.00073 -0.00050 0.00024 2.93658 R11 2.69336 0.00005 -0.00029 0.00003 -0.00026 2.69310 R12 2.07286 -0.00003 0.00020 -0.00016 0.00004 2.07290 R13 2.69338 0.00005 -0.00030 0.00003 -0.00027 2.69311 R14 2.07219 0.00000 0.00010 -0.00007 0.00003 2.07223 R15 2.06594 -0.00001 0.00021 -0.00013 0.00008 2.06602 R16 2.93992 0.00001 -0.00024 0.00008 -0.00016 2.93976 R17 2.07219 0.00000 0.00010 -0.00007 0.00003 2.07222 R18 2.06594 -0.00001 0.00021 -0.00013 0.00008 2.06603 R19 2.05197 0.00001 -0.00015 0.00010 -0.00005 2.05192 R20 2.52954 -0.00004 0.00003 0.00003 0.00006 2.52960 R21 2.05197 0.00001 -0.00015 0.00010 -0.00005 2.05192 R22 2.67154 0.00013 0.00033 0.00010 0.00043 2.67197 R23 2.67158 0.00013 0.00031 0.00009 0.00040 2.67198 R24 2.07912 -0.00012 0.00016 -0.00037 -0.00021 2.07890 R25 2.07300 -0.00005 0.00012 -0.00012 0.00000 2.07300 A1 1.91623 0.00000 -0.00007 -0.00013 -0.00019 1.91603 A2 1.85098 0.00002 0.00011 0.00015 0.00026 1.85123 A3 1.90047 -0.00003 -0.00029 -0.00034 -0.00063 1.89984 A4 1.93854 0.00000 -0.00001 -0.00001 -0.00002 1.93851 A5 1.96475 0.00001 0.00004 0.00016 0.00020 1.96495 A6 1.88897 0.00001 0.00022 0.00016 0.00038 1.88935 A7 1.91623 0.00000 -0.00007 -0.00013 -0.00019 1.91604 A8 1.85101 0.00002 0.00010 0.00014 0.00024 1.85125 A9 1.90037 -0.00003 -0.00028 -0.00030 -0.00058 1.89980 A10 1.93854 0.00000 -0.00001 -0.00002 -0.00003 1.93851 A11 1.96474 0.00001 0.00004 0.00016 0.00021 1.96495 A12 1.88903 0.00001 0.00021 0.00013 0.00034 1.88937 A13 1.90715 0.00003 0.00048 0.00004 0.00052 1.90767 A14 1.91140 0.00000 -0.00014 0.00007 -0.00007 1.91133 A15 1.98681 -0.00007 -0.00068 -0.00051 -0.00119 1.98563 A16 1.95374 -0.00002 0.00033 -0.00037 -0.00004 1.95369 A17 1.87382 0.00003 -0.00002 0.00061 0.00059 1.87441 A18 1.83076 0.00003 0.00002 0.00015 0.00017 1.83093 A19 1.91141 0.00000 -0.00015 0.00007 -0.00007 1.91133 A20 1.90722 0.00003 0.00047 0.00002 0.00049 1.90770 A21 1.98667 -0.00006 -0.00066 -0.00046 -0.00111 1.98556 A22 1.95371 -0.00002 0.00033 -0.00037 -0.00003 1.95368 A23 1.83078 0.00003 0.00002 0.00015 0.00016 1.83094 A24 1.87389 0.00002 -0.00003 0.00058 0.00055 1.87444 A25 1.91196 -0.00001 0.00017 -0.00025 -0.00008 1.91187 A26 1.90647 -0.00001 0.00000 -0.00011 -0.00011 1.90636 A27 1.90891 0.00000 0.00006 0.00000 0.00007 1.90898 A28 1.86476 -0.00001 -0.00014 -0.00014 -0.00028 1.86448 A29 1.93427 0.00001 0.00005 0.00020 0.00025 1.93452 A30 1.93687 0.00002 -0.00014 0.00029 0.00015 1.93702 A31 1.90891 0.00000 0.00006 0.00001 0.00007 1.90898 A32 1.91200 -0.00001 0.00016 -0.00027 -0.00011 1.91189 A33 1.90642 -0.00001 0.00001 -0.00009 -0.00008 1.90634 A34 1.93428 0.00001 0.00005 0.00019 0.00024 1.93452 A35 1.93686 0.00002 -0.00014 0.00029 0.00015 1.93701 A36 1.86477 -0.00001 -0.00014 -0.00015 -0.00029 1.86448 A37 2.12185 -0.00004 -0.00007 -0.00011 -0.00018 2.12167 A38 1.99738 0.00000 0.00005 -0.00004 0.00002 1.99740 A39 2.16396 0.00004 0.00001 0.00015 0.00016 2.16412 A40 1.99738 0.00000 0.00005 -0.00004 0.00002 1.99740 A41 2.12185 -0.00004 -0.00007 -0.00011 -0.00018 2.12167 A42 2.16396 0.00004 0.00002 0.00015 0.00016 2.16412 A43 1.89656 0.00001 0.00047 0.00061 0.00106 1.89762 A44 1.89659 0.00001 0.00046 0.00060 0.00105 1.89763 A45 1.88392 -0.00005 0.00010 0.00009 0.00019 1.88410 A46 1.93003 -0.00004 -0.00011 -0.00060 -0.00070 1.92932 A47 1.89999 0.00002 -0.00041 0.00044 0.00004 1.90003 A48 1.92996 -0.00004 -0.00009 -0.00058 -0.00067 1.92929 A49 1.90004 0.00001 -0.00041 0.00042 0.00001 1.90005 A50 1.91913 0.00009 0.00088 0.00025 0.00113 1.92026 D1 -1.03355 0.00000 0.00071 -0.00023 0.00048 -1.03308 D2 3.10379 0.00000 0.00008 0.00016 0.00024 3.10403 D3 1.06093 0.00001 0.00057 0.00024 0.00081 1.06175 D4 1.06215 0.00000 0.00072 -0.00023 0.00050 1.06264 D5 -1.08370 0.00001 0.00009 0.00017 0.00026 -1.08344 D6 -3.12656 0.00001 0.00059 0.00024 0.00083 -3.12572 D7 3.09133 0.00001 0.00089 -0.00012 0.00077 3.09210 D8 0.94549 0.00002 0.00026 0.00027 0.00053 0.94602 D9 -1.09737 0.00002 0.00076 0.00035 0.00110 -1.09627 D10 1.08180 -0.00001 0.00011 -0.00015 -0.00004 1.08176 D11 -1.04144 -0.00002 -0.00010 -0.00022 -0.00031 -1.04176 D12 -3.07846 0.00000 -0.00002 0.00017 0.00014 -3.07832 D13 -3.12028 -0.00001 0.00009 -0.00021 -0.00013 -3.12041 D14 1.03966 -0.00002 -0.00012 -0.00028 -0.00040 1.03926 D15 -0.99736 0.00001 -0.00004 0.00010 0.00005 -0.99731 D16 -0.95513 0.00001 0.00028 0.00009 0.00037 -0.95476 D17 -3.07838 0.00000 0.00008 0.00002 0.00010 -3.07828 D18 1.16779 0.00002 0.00015 0.00040 0.00055 1.16834 D19 2.14542 -0.00002 -0.00040 -0.00078 -0.00118 2.14424 D20 -0.99642 -0.00002 -0.00035 -0.00020 -0.00055 -0.99697 D21 0.01627 0.00000 -0.00013 -0.00049 -0.00062 0.01565 D22 -3.12557 0.00000 -0.00008 0.00009 0.00001 -3.12556 D23 -2.13308 -0.00001 -0.00031 -0.00069 -0.00100 -2.13408 D24 1.00826 -0.00001 -0.00026 -0.00011 -0.00037 1.00790 D25 -3.10406 0.00000 -0.00001 -0.00009 -0.00010 -3.10416 D26 1.03327 0.00000 -0.00064 0.00031 -0.00033 1.03294 D27 -1.06126 -0.00001 -0.00050 -0.00014 -0.00064 -1.06190 D28 1.08340 -0.00001 -0.00002 -0.00008 -0.00010 1.08330 D29 -1.06246 0.00000 -0.00065 0.00032 -0.00033 -1.06279 D30 3.12620 -0.00001 -0.00051 -0.00013 -0.00064 3.12556 D31 -0.94583 -0.00002 -0.00019 -0.00016 -0.00035 -0.94618 D32 -3.09169 -0.00001 -0.00081 0.00024 -0.00058 -3.09227 D33 1.09697 -0.00002 -0.00068 -0.00021 -0.00089 1.09608 D34 1.04123 0.00002 0.00015 0.00028 0.00043 1.04167 D35 3.07824 0.00000 0.00008 -0.00010 -0.00002 3.07822 D36 -1.08198 0.00001 -0.00005 0.00019 0.00014 -1.08184 D37 -1.03990 0.00002 0.00018 0.00035 0.00053 -1.03936 D38 0.99711 -0.00001 0.00011 -0.00002 0.00009 0.99720 D39 3.12008 0.00001 -0.00003 0.00027 0.00024 3.12032 D40 3.07811 0.00000 -0.00001 0.00007 0.00005 3.07816 D41 -1.16807 -0.00002 -0.00008 -0.00031 -0.00039 -1.16846 D42 0.95490 -0.00001 -0.00022 -0.00002 -0.00024 0.95466 D43 0.99644 0.00002 0.00039 0.00015 0.00053 0.99697 D44 -2.14531 0.00002 0.00037 0.00073 0.00110 -2.14421 D45 3.12552 0.00000 0.00014 -0.00011 0.00002 3.12554 D46 -0.01623 0.00000 0.00012 0.00047 0.00059 -0.01564 D47 -1.00827 0.00001 0.00030 0.00007 0.00037 -1.00791 D48 2.13317 0.00001 0.00028 0.00065 0.00094 2.13410 D49 0.00023 0.00000 -0.00006 -0.00007 -0.00012 0.00011 D50 2.11827 0.00002 0.00066 -0.00024 0.00042 2.11869 D51 -2.13839 0.00006 0.00079 0.00035 0.00115 -2.13724 D52 -2.11773 -0.00002 -0.00078 0.00008 -0.00070 -2.11844 D53 0.00031 0.00000 -0.00007 -0.00009 -0.00016 0.00015 D54 2.02683 0.00004 0.00007 0.00050 0.00057 2.02740 D55 2.13900 -0.00006 -0.00093 -0.00054 -0.00148 2.13753 D56 -2.02614 -0.00004 -0.00022 -0.00072 -0.00093 -2.02707 D57 0.00039 0.00000 -0.00008 -0.00012 -0.00020 0.00018 D58 1.85653 0.00002 0.00090 0.00208 0.00298 1.85951 D59 -2.31348 0.00003 0.00106 0.00223 0.00329 -2.31018 D60 -0.23258 0.00003 0.00144 0.00217 0.00361 -0.22897 D61 -1.85711 -0.00002 -0.00077 -0.00190 -0.00267 -1.85978 D62 0.23194 -0.00003 -0.00130 -0.00197 -0.00327 0.22867 D63 2.31285 -0.00003 -0.00093 -0.00204 -0.00296 2.30989 D64 0.00016 0.00000 -0.00005 -0.00004 -0.00009 0.00007 D65 2.10992 0.00000 0.00023 -0.00025 -0.00003 2.10989 D66 -2.10429 0.00000 -0.00001 -0.00012 -0.00014 -2.10442 D67 -2.10954 0.00000 -0.00033 0.00015 -0.00019 -2.10972 D68 0.00022 0.00000 -0.00006 -0.00007 -0.00012 0.00009 D69 2.06920 0.00000 -0.00030 0.00006 -0.00023 2.06897 D70 2.10469 0.00000 -0.00010 0.00000 -0.00009 2.10460 D71 -2.06874 0.00000 0.00018 -0.00021 -0.00003 -2.06877 D72 0.00024 0.00000 -0.00006 -0.00008 -0.00014 0.00010 D73 0.00004 0.00000 -0.00004 0.00002 -0.00002 0.00002 D74 -3.14139 0.00000 -0.00002 -0.00058 -0.00060 3.14119 D75 3.14138 0.00000 0.00001 0.00062 0.00063 -3.14118 D76 -0.00006 0.00000 0.00003 0.00001 0.00004 -0.00001 D77 0.38796 -0.00007 -0.00237 -0.00361 -0.00598 0.38198 D78 -1.72529 0.00003 -0.00227 -0.00259 -0.00485 -1.73014 D79 2.44775 -0.00007 -0.00303 -0.00281 -0.00584 2.44192 D80 -0.38769 0.00007 0.00232 0.00352 0.00584 -0.38185 D81 1.72559 -0.00003 0.00220 0.00249 0.00469 1.73028 D82 -2.44745 0.00007 0.00297 0.00271 0.00568 -2.44177 Item Value Threshold Converged? Maximum Force 0.000133 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.007797 0.001800 NO RMS Displacement 0.001166 0.001200 YES Predicted change in Energy=-1.465017D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.349471 0.626878 0.016324 2 6 0 -0.349723 -1.961994 0.014077 3 6 0 0.817737 0.110076 -0.861663 4 1 0 0.719298 0.520735 -1.874048 5 6 0 0.817640 -1.443896 -0.862934 6 1 0 0.719299 -1.852872 -1.876012 7 1 0 -0.330962 -3.054640 0.047196 8 1 0 -0.330493 1.719462 0.051334 9 6 0 -1.655865 -1.444675 -0.657494 10 1 0 -1.721250 -1.833854 -1.680597 11 1 0 -2.519745 -1.836597 -0.113988 12 6 0 -1.655746 0.110977 -0.656087 13 1 0 -1.721167 0.502019 -1.678476 14 1 0 -2.519512 0.502045 -0.111785 15 6 0 -0.243687 0.000545 1.387096 16 1 0 -0.173984 0.606867 2.285173 17 6 0 -0.243834 -1.338061 1.385936 18 1 0 -0.174253 -1.945953 2.282959 19 8 0 2.106897 0.476160 -0.376859 20 8 0 2.106669 -1.810948 -0.378496 21 6 0 2.724511 -0.667850 0.179049 22 1 0 2.620988 -0.668643 1.274275 23 1 0 3.785960 -0.667740 -0.097895 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.588873 0.000000 3 C 1.549297 2.534435 0.000000 4 H 2.174177 3.297236 1.096930 0.000000 5 C 2.534432 1.549294 1.553973 2.211740 0.000000 6 H 3.297327 2.174202 2.211733 2.373607 1.096932 7 H 3.681694 1.093309 3.487257 4.192556 2.177641 8 H 1.093309 3.681694 2.177640 2.499221 3.487252 9 C 2.540084 1.557123 2.928761 3.314248 2.482022 10 H 3.288848 2.183902 3.300905 3.396732 2.695664 11 H 3.285693 2.177411 3.935396 4.375640 3.442858 12 C 1.557127 2.540083 2.482011 2.700401 2.928831 13 H 2.183916 3.288914 2.695708 2.448361 3.301096 14 H 2.177400 3.285622 3.442846 3.687250 3.935415 15 C 1.510794 2.397495 2.489083 3.439913 2.876710 16 H 2.275713 3.433337 3.336598 4.254938 3.885811 17 C 2.397494 1.510795 2.876758 3.874305 2.489045 18 H 3.433336 2.275714 3.885865 4.915658 3.336549 19 O 2.492199 3.483161 1.425127 2.041811 2.363275 20 O 3.483031 2.492146 2.363288 3.098099 1.425133 21 C 3.339486 3.339602 2.307388 3.106255 2.307408 22 H 3.476269 3.476491 2.901784 3.865616 2.901853 23 H 4.334844 4.334917 3.162070 3.737861 3.162060 6 7 8 9 10 6 H 0.000000 7 H 2.499204 0.000000 8 H 4.192648 4.774103 0.000000 9 C 2.700521 2.200896 3.502971 0.000000 10 H 2.448434 2.531499 4.190446 1.096574 0.000000 11 H 3.687329 2.510055 4.179200 1.093293 1.758370 12 C 3.314477 3.502969 2.200900 1.555652 2.199154 13 H 3.397117 4.190517 2.531479 2.199155 2.335873 14 H 4.375846 4.179119 2.510083 2.198500 2.924862 15 C 3.874322 3.337230 2.178640 2.874588 3.867681 16 H 4.915662 4.294161 2.500479 3.881247 4.906983 17 C 3.439907 2.178637 3.337232 2.486122 3.439796 18 H 4.254896 2.500476 4.294162 3.330573 4.256236 19 O 3.097948 4.311558 2.769480 4.233998 4.657318 20 O 2.041839 2.769482 4.311416 3.790601 4.043384 21 C 3.106192 3.879441 3.879255 4.526693 4.958089 22 H 3.865635 3.989075 3.988718 4.756620 5.379965 23 H 3.737733 4.761028 4.760902 5.525417 5.847575 11 12 13 14 15 11 H 0.000000 12 C 2.198502 0.000000 13 H 2.924803 1.096573 0.000000 14 H 2.338643 1.093294 1.758373 0.000000 15 C 3.287672 2.486102 3.439791 2.770836 0.000000 16 H 4.150793 3.330545 4.256205 3.355279 1.085830 17 C 2.770935 2.874554 3.867690 3.287533 1.338606 18 H 3.355390 3.881208 4.906983 4.150631 2.143886 19 O 5.179166 3.790621 4.043384 4.634069 2.977078 20 O 4.634040 4.233983 4.657477 5.179056 3.452969 21 C 5.380898 4.526662 4.958130 5.380801 3.273580 22 H 5.451471 4.756528 5.379917 5.451277 2.943960 23 H 6.413142 5.525408 5.847651 6.413078 4.346246 16 17 18 19 20 16 H 0.000000 17 C 2.143887 0.000000 18 H 2.552821 1.085829 0.000000 19 O 3.507979 3.453228 4.259685 0.000000 20 O 4.259382 2.976862 3.507731 2.287109 0.000000 21 C 3.802885 3.273657 3.803001 1.413945 1.413951 22 H 3.234302 2.944112 3.234554 2.073911 2.073895 23 H 4.794246 4.346299 4.794328 2.050751 2.050775 21 22 23 21 C 0.000000 22 H 1.100108 0.000000 23 H 1.096983 1.800003 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 0.730902 -1.294426 0.108139 2 6 0 0.731009 1.294447 0.107800 3 6 0 -0.440160 -0.777041 -0.764358 4 1 0 -0.346124 -1.186947 -1.777467 5 6 0 -0.440149 0.776931 -0.764483 6 1 0 -0.346257 1.186660 -1.777679 7 1 0 0.712335 2.387067 0.141807 8 1 0 0.712134 -2.387036 0.142425 9 6 0 2.034230 0.777696 -0.569854 10 1 0 2.095123 1.167633 -1.592945 11 1 0 2.900456 1.169265 -0.029840 12 6 0 2.034198 -0.777957 -0.569594 13 1 0 2.095172 -1.168241 -1.592548 14 1 0 2.900355 -1.169378 -0.029361 15 6 0 0.631076 -0.669109 1.479821 16 1 0 0.565330 -1.276098 2.377746 17 6 0 0.631148 0.669497 1.479648 18 1 0 0.565457 1.276723 2.377415 19 8 0 -1.727170 -1.143554 -0.274195 20 8 0 -1.727068 1.143555 -0.274146 21 6 0 -2.342408 0.000012 0.285250 22 1 0 -2.234100 0.000002 1.380014 23 1 0 -3.405057 0.000047 0.012948 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0408033 1.1627159 1.0598070 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.9928257930 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= 225 RedAO= T EigKep= 8.41D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 2 Attempt 2\Endo\lb3714_ex2_endo_product_b3lyp_631g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000061 0.000232 -0.000012 Ang= -0.03 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.602492615 A.U. after 8 cycles NFock= 8 Conv=0.37D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000013678 0.000038728 -0.000095733 2 6 -0.000013883 -0.000037747 -0.000095292 3 6 -0.000040484 -0.000156367 -0.000036447 4 1 -0.000002468 -0.000027453 0.000025365 5 6 -0.000039608 0.000155217 -0.000033831 6 1 -0.000003197 0.000026227 0.000026275 7 1 0.000003220 0.000044140 0.000003002 8 1 0.000002895 -0.000044208 0.000002941 9 6 -0.000019616 -0.000023846 0.000025859 10 1 -0.000003934 0.000002945 0.000010163 11 1 0.000015387 0.000007533 -0.000020117 12 6 -0.000019398 0.000024163 0.000027219 13 1 -0.000003487 -0.000002739 0.000009851 14 1 0.000015182 -0.000007570 -0.000020779 15 6 0.000015223 -0.000116642 0.000037267 16 1 0.000004217 0.000030750 0.000011034 17 6 0.000014828 0.000116436 0.000037325 18 1 0.000003979 -0.000030930 0.000011088 19 8 0.000057749 0.000090960 0.000073084 20 8 0.000059442 -0.000088816 0.000067935 21 6 -0.000011345 -0.000001139 -0.000000585 22 1 0.000022916 0.000000942 -0.000056155 23 1 -0.000043940 -0.000000582 -0.000009468 ------------------------------------------------------------------- Cartesian Forces: Max 0.000156367 RMS 0.000047986 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000107397 RMS 0.000020657 Search for a local minimum. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.89D-06 DEPred=-1.47D-06 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 1.65D-02 DXNew= 8.4853D-01 4.9526D-02 Trust test= 1.29D+00 RLast= 1.65D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00365 0.00531 0.00627 0.01164 0.01621 Eigenvalues --- 0.01838 0.01963 0.03047 0.03159 0.03710 Eigenvalues --- 0.04261 0.04474 0.04633 0.04840 0.04896 Eigenvalues --- 0.04943 0.05013 0.05497 0.06527 0.06854 Eigenvalues --- 0.07476 0.07566 0.07741 0.07923 0.08385 Eigenvalues --- 0.08446 0.08794 0.09213 0.10140 0.10539 Eigenvalues --- 0.11742 0.12144 0.12685 0.15060 0.16000 Eigenvalues --- 0.16842 0.18527 0.21870 0.24134 0.24230 Eigenvalues --- 0.25539 0.25923 0.27406 0.28070 0.28637 Eigenvalues --- 0.30319 0.32856 0.32904 0.33014 0.33169 Eigenvalues --- 0.33195 0.33196 0.33379 0.33383 0.33912 Eigenvalues --- 0.34346 0.35765 0.35921 0.36218 0.36947 Eigenvalues --- 0.39086 0.39673 0.52417 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.48789562D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.35777 -0.41327 0.04389 0.01196 -0.00035 Iteration 1 RMS(Cart)= 0.00070785 RMS(Int)= 0.00000069 Iteration 2 RMS(Cart)= 0.00000080 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92775 -0.00001 0.00002 -0.00002 0.00000 2.92774 R2 2.06605 -0.00004 -0.00001 -0.00007 -0.00008 2.06597 R3 2.94254 -0.00001 -0.00014 0.00003 -0.00010 2.94244 R4 2.85499 0.00005 -0.00002 0.00014 0.00013 2.85511 R5 2.92774 -0.00001 0.00002 -0.00002 0.00000 2.92774 R6 2.06605 -0.00004 -0.00001 -0.00007 -0.00008 2.06597 R7 2.94254 -0.00001 -0.00013 0.00004 -0.00010 2.94244 R8 2.85499 0.00005 -0.00002 0.00014 0.00013 2.85511 R9 2.07290 -0.00003 -0.00003 -0.00002 -0.00005 2.07285 R10 2.93658 -0.00011 -0.00005 -0.00038 -0.00043 2.93615 R11 2.69310 0.00007 0.00002 0.00001 0.00003 2.69313 R12 2.07290 -0.00003 -0.00003 -0.00002 -0.00005 2.07285 R13 2.69311 0.00007 0.00001 0.00001 0.00002 2.69313 R14 2.07223 -0.00001 0.00000 0.00000 0.00000 2.07222 R15 2.06602 -0.00003 0.00000 -0.00004 -0.00004 2.06599 R16 2.93976 -0.00001 -0.00003 -0.00007 -0.00010 2.93966 R17 2.07222 -0.00001 0.00000 0.00000 0.00000 2.07222 R18 2.06603 -0.00003 0.00000 -0.00004 -0.00004 2.06599 R19 2.05192 0.00003 0.00001 0.00004 0.00004 2.05196 R20 2.52960 -0.00007 0.00000 -0.00009 -0.00009 2.52951 R21 2.05192 0.00003 0.00001 0.00004 0.00004 2.05196 R22 2.67197 0.00000 0.00016 -0.00004 0.00012 2.67208 R23 2.67198 0.00000 0.00015 -0.00004 0.00011 2.67209 R24 2.07890 -0.00006 -0.00014 -0.00002 -0.00015 2.07875 R25 2.07300 -0.00004 -0.00004 -0.00004 -0.00008 2.07291 A1 1.91603 0.00000 -0.00006 0.00000 -0.00006 1.91597 A2 1.85123 0.00002 0.00009 0.00017 0.00026 1.85150 A3 1.89984 -0.00002 -0.00018 -0.00016 -0.00034 1.89950 A4 1.93851 -0.00001 -0.00001 0.00001 0.00000 1.93852 A5 1.96495 0.00000 0.00006 -0.00010 -0.00004 1.96491 A6 1.88935 0.00001 0.00010 0.00009 0.00019 1.88954 A7 1.91604 0.00000 -0.00006 0.00000 -0.00007 1.91597 A8 1.85125 0.00002 0.00009 0.00017 0.00025 1.85150 A9 1.89980 -0.00002 -0.00016 -0.00015 -0.00031 1.89949 A10 1.93851 -0.00001 -0.00001 0.00001 0.00000 1.93852 A11 1.96495 0.00000 0.00006 -0.00010 -0.00004 1.96491 A12 1.88937 0.00001 0.00009 0.00009 0.00017 1.88955 A13 1.90767 0.00000 0.00014 -0.00001 0.00013 1.90780 A14 1.91133 0.00001 0.00000 0.00002 0.00002 1.91134 A15 1.98563 -0.00002 -0.00034 -0.00010 -0.00044 1.98518 A16 1.95369 -0.00001 -0.00003 -0.00010 -0.00013 1.95356 A17 1.87441 0.00000 0.00017 -0.00001 0.00016 1.87457 A18 1.83093 0.00003 0.00007 0.00020 0.00027 1.83120 A19 1.91133 0.00001 -0.00001 0.00002 0.00001 1.91135 A20 1.90770 0.00000 0.00013 -0.00002 0.00011 1.90781 A21 1.98556 -0.00002 -0.00032 -0.00008 -0.00040 1.98516 A22 1.95368 -0.00001 -0.00003 -0.00009 -0.00012 1.95356 A23 1.83094 0.00003 0.00007 0.00019 0.00026 1.83120 A24 1.87444 0.00000 0.00015 -0.00002 0.00014 1.87458 A25 1.91187 0.00000 -0.00004 0.00006 0.00002 1.91189 A26 1.90636 0.00001 -0.00004 0.00012 0.00008 1.90644 A27 1.90898 -0.00001 0.00001 -0.00004 -0.00003 1.90894 A28 1.86448 -0.00001 -0.00010 0.00000 -0.00010 1.86438 A29 1.93452 0.00000 0.00009 -0.00009 0.00000 1.93452 A30 1.93702 0.00001 0.00008 -0.00005 0.00003 1.93705 A31 1.90898 -0.00001 0.00001 -0.00004 -0.00003 1.90894 A32 1.91189 0.00000 -0.00005 0.00006 0.00001 1.91189 A33 1.90634 0.00001 -0.00003 0.00013 0.00010 1.90644 A34 1.93452 0.00000 0.00009 -0.00009 0.00000 1.93452 A35 1.93701 0.00001 0.00008 -0.00005 0.00003 1.93705 A36 1.86448 -0.00001 -0.00011 0.00000 -0.00011 1.86438 A37 2.12167 -0.00002 -0.00010 -0.00001 -0.00012 2.12155 A38 1.99740 -0.00001 -0.00001 -0.00006 -0.00007 1.99733 A39 2.16412 0.00002 0.00011 0.00007 0.00019 2.16430 A40 1.99740 -0.00001 -0.00001 -0.00006 -0.00007 1.99733 A41 2.12167 -0.00002 -0.00010 -0.00001 -0.00012 2.12155 A42 2.16412 0.00002 0.00011 0.00007 0.00019 2.16430 A43 1.89762 -0.00004 0.00028 -0.00013 0.00015 1.89777 A44 1.89763 -0.00004 0.00027 -0.00013 0.00014 1.89777 A45 1.88410 0.00004 0.00004 0.00044 0.00049 1.88459 A46 1.92932 -0.00001 -0.00026 0.00013 -0.00012 1.92920 A47 1.90003 -0.00001 0.00004 -0.00024 -0.00020 1.89982 A48 1.92929 0.00000 -0.00025 0.00015 -0.00010 1.92920 A49 1.90005 -0.00002 0.00003 -0.00024 -0.00022 1.89984 A50 1.92026 0.00000 0.00040 -0.00025 0.00015 1.92041 D1 -1.03308 -0.00001 0.00012 -0.00015 -0.00004 -1.03311 D2 3.10403 0.00000 0.00007 -0.00004 0.00003 3.10407 D3 1.06175 -0.00002 0.00020 -0.00023 -0.00004 1.06171 D4 1.06264 -0.00001 0.00013 -0.00004 0.00009 1.06273 D5 -1.08344 0.00000 0.00008 0.00008 0.00016 -1.08328 D6 -3.12572 -0.00002 0.00021 -0.00012 0.00009 -3.12564 D7 3.09210 0.00001 0.00020 0.00008 0.00028 3.09238 D8 0.94602 0.00002 0.00016 0.00019 0.00035 0.94637 D9 -1.09627 0.00000 0.00029 -0.00001 0.00028 -1.09599 D10 1.08176 -0.00002 -0.00004 -0.00008 -0.00011 1.08165 D11 -1.04176 -0.00001 -0.00012 0.00002 -0.00010 -1.04185 D12 -3.07832 -0.00001 0.00005 -0.00008 -0.00003 -3.07835 D13 -3.12041 -0.00001 -0.00006 0.00003 -0.00003 -3.12044 D14 1.03926 0.00000 -0.00014 0.00013 -0.00001 1.03924 D15 -0.99731 0.00000 0.00003 0.00002 0.00005 -0.99725 D16 -0.95476 -0.00001 0.00008 -0.00003 0.00005 -0.95471 D17 -3.07828 0.00000 -0.00001 0.00007 0.00006 -3.07822 D18 1.16834 0.00000 0.00016 -0.00003 0.00013 1.16847 D19 2.14424 -0.00001 -0.00036 -0.00014 -0.00050 2.14375 D20 -0.99697 -0.00001 -0.00015 -0.00012 -0.00027 -0.99724 D21 0.01565 0.00000 -0.00019 0.00003 -0.00015 0.01550 D22 -3.12556 0.00000 0.00002 0.00006 0.00008 -3.12549 D23 -2.13408 0.00001 -0.00029 0.00002 -0.00026 -2.13434 D24 1.00790 0.00001 -0.00008 0.00005 -0.00003 1.00786 D25 -3.10416 0.00000 -0.00003 0.00008 0.00005 -3.10411 D26 1.03294 0.00001 -0.00007 0.00020 0.00013 1.03306 D27 -1.06190 0.00002 -0.00015 0.00029 0.00014 -1.06176 D28 1.08330 0.00000 -0.00004 -0.00003 -0.00007 1.08323 D29 -1.06279 0.00001 -0.00008 0.00009 0.00001 -1.06278 D30 3.12556 0.00002 -0.00016 0.00018 0.00002 3.12558 D31 -0.94618 -0.00002 -0.00011 -0.00014 -0.00025 -0.94642 D32 -3.09227 -0.00001 -0.00015 -0.00002 -0.00017 -3.09244 D33 1.09608 0.00000 -0.00022 0.00006 -0.00016 1.09592 D34 1.04167 0.00001 0.00015 0.00001 0.00017 1.04183 D35 3.07822 0.00001 -0.00002 0.00012 0.00010 3.07833 D36 -1.08184 0.00002 0.00006 0.00011 0.00017 -1.08167 D37 -1.03936 0.00000 0.00018 -0.00009 0.00009 -1.03927 D38 0.99720 0.00000 0.00001 0.00002 0.00003 0.99722 D39 3.12032 0.00001 0.00009 0.00001 0.00010 3.12041 D40 3.07816 0.00000 0.00005 -0.00003 0.00002 3.07818 D41 -1.16846 0.00000 -0.00012 0.00008 -0.00004 -1.16851 D42 0.95466 0.00001 -0.00004 0.00007 0.00003 0.95468 D43 0.99697 0.00001 0.00014 0.00015 0.00029 0.99725 D44 -2.14421 0.00001 0.00033 0.00014 0.00047 -2.14374 D45 3.12554 0.00000 -0.00002 -0.00003 -0.00004 3.12549 D46 -0.01564 0.00000 0.00018 -0.00003 0.00014 -0.01550 D47 -1.00791 -0.00001 0.00007 -0.00002 0.00006 -1.00785 D48 2.13410 -0.00001 0.00027 -0.00003 0.00024 2.13434 D49 0.00011 0.00000 -0.00003 -0.00004 -0.00007 0.00003 D50 2.11869 0.00000 0.00011 -0.00011 -0.00001 2.11868 D51 -2.13724 0.00001 0.00031 -0.00007 0.00024 -2.13700 D52 -2.11844 0.00000 -0.00018 0.00002 -0.00016 -2.11860 D53 0.00015 0.00000 -0.00004 -0.00005 -0.00010 0.00005 D54 2.02740 0.00001 0.00016 -0.00001 0.00015 2.02756 D55 2.13753 -0.00001 -0.00041 -0.00003 -0.00043 2.13709 D56 -2.02707 -0.00001 -0.00027 -0.00010 -0.00037 -2.02745 D57 0.00018 0.00000 -0.00006 -0.00006 -0.00012 0.00006 D58 1.85951 0.00002 0.00087 0.00094 0.00180 1.86131 D59 -2.31018 0.00001 0.00094 0.00086 0.00180 -2.30838 D60 -0.22897 0.00001 0.00102 0.00084 0.00185 -0.22711 D61 -1.85978 -0.00002 -0.00078 -0.00084 -0.00162 -1.86140 D62 0.22867 -0.00001 -0.00092 -0.00074 -0.00166 0.22701 D63 2.30989 -0.00001 -0.00085 -0.00076 -0.00160 2.30828 D64 0.00007 0.00000 -0.00002 -0.00003 -0.00006 0.00002 D65 2.10989 -0.00001 -0.00002 -0.00004 -0.00007 2.10982 D66 -2.10442 -0.00001 -0.00005 -0.00013 -0.00018 -2.10460 D67 -2.10972 0.00001 -0.00003 -0.00002 -0.00006 -2.10978 D68 0.00009 0.00000 -0.00003 -0.00004 -0.00007 0.00002 D69 2.06897 0.00000 -0.00006 -0.00012 -0.00018 2.06879 D70 2.10460 0.00001 -0.00002 0.00006 0.00005 2.10464 D71 -2.06877 0.00000 -0.00002 0.00005 0.00003 -2.06874 D72 0.00010 0.00000 -0.00004 -0.00004 -0.00007 0.00003 D73 0.00002 0.00000 0.00000 -0.00003 -0.00003 0.00000 D74 3.14119 0.00000 -0.00020 -0.00002 -0.00022 3.14097 D75 -3.14118 0.00000 0.00021 0.00000 0.00021 -3.14097 D76 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00001 D77 0.38198 -0.00001 -0.00169 -0.00127 -0.00296 0.37902 D78 -1.73014 -0.00002 -0.00126 -0.00182 -0.00308 -1.73321 D79 2.44192 -0.00001 -0.00161 -0.00145 -0.00306 2.43886 D80 -0.38185 0.00001 0.00165 0.00123 0.00288 -0.37897 D81 1.73028 0.00002 0.00121 0.00177 0.00298 1.73326 D82 -2.44177 0.00001 0.00157 0.00140 0.00297 -2.43881 Item Value Threshold Converged? Maximum Force 0.000107 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.005410 0.001800 NO RMS Displacement 0.000708 0.001200 YES Predicted change in Energy=-3.032066D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.349848 0.626796 0.016261 2 6 0 -0.350058 -1.961891 0.014029 3 6 0 0.817754 0.109986 -0.861195 4 1 0 0.719872 0.520529 -1.873655 5 6 0 0.817644 -1.443759 -0.862510 6 1 0 0.719755 -1.852571 -1.875670 7 1 0 -0.331218 -3.054493 0.047115 8 1 0 -0.330828 1.719336 0.051229 9 6 0 -1.656107 -1.444661 -0.657674 10 1 0 -1.721394 -1.833877 -1.680767 11 1 0 -2.520069 -1.836593 -0.114344 12 6 0 -1.655988 0.110939 -0.656318 13 1 0 -1.721241 0.501949 -1.678729 14 1 0 -2.519877 0.502053 -0.112282 15 6 0 -0.244005 0.000540 1.387138 16 1 0 -0.174095 0.607048 2.285100 17 6 0 -0.244110 -1.338017 1.385983 18 1 0 -0.174301 -1.946084 2.282899 19 8 0 2.106441 0.476413 -0.375350 20 8 0 2.106251 -1.811193 -0.377204 21 6 0 2.725051 -0.667890 0.179000 22 1 0 2.623851 -0.668775 1.274364 23 1 0 3.785827 -0.667744 -0.100336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.588688 0.000000 3 C 1.549295 2.534260 0.000000 4 H 2.174252 3.297045 1.096905 0.000000 5 C 2.534260 1.549293 1.553745 2.211425 0.000000 6 H 3.297076 2.174261 2.211423 2.373101 1.096906 7 H 3.681465 1.093265 3.486988 4.192246 2.177559 8 H 1.093265 3.681465 2.177560 2.499257 3.486987 9 C 2.539967 1.557072 2.928879 3.314491 2.482217 10 H 3.288762 2.183869 3.301147 3.397088 2.696006 11 H 3.285605 2.177413 3.935482 4.375890 3.443022 12 C 1.557072 2.539969 2.482212 2.700811 2.928900 13 H 2.183872 3.288781 2.696014 2.448953 3.301201 14 H 2.177409 3.285588 3.443017 3.687648 3.935489 15 C 1.510861 2.397459 2.488837 3.439798 2.876459 16 H 2.275722 3.433391 3.336167 4.254633 3.885461 17 C 2.397459 1.510862 2.876470 3.874105 2.488820 18 H 3.433391 2.275722 3.885476 4.915349 3.336148 19 O 2.491852 3.483006 1.425142 2.041920 2.363342 20 O 3.482962 2.491832 2.363345 3.098118 1.425145 21 C 3.340314 3.340351 2.307570 3.105877 2.307578 22 H 3.479111 3.479185 2.903286 3.866471 2.903311 23 H 4.335116 4.335140 3.161206 3.735871 3.161205 6 7 8 9 10 6 H 0.000000 7 H 2.499252 0.000000 8 H 4.192277 4.773831 0.000000 9 C 2.700856 2.200821 3.502826 0.000000 10 H 2.448988 2.531416 4.190323 1.096573 0.000000 11 H 3.687680 2.510063 4.179094 1.093274 1.758287 12 C 3.314566 3.502826 2.200822 1.555601 2.199109 13 H 3.397207 4.190344 2.531410 2.199111 2.335827 14 H 4.375958 4.179073 2.510070 2.198464 2.924771 15 C 3.874115 3.337138 2.178635 2.874698 3.867790 16 H 4.915354 4.294199 2.500386 3.881467 4.907174 17 C 3.439794 2.178634 3.337139 2.486291 3.439942 18 H 4.254617 2.500384 4.294200 3.330786 4.256376 19 O 3.098068 4.311375 2.768953 4.234029 4.657668 20 O 2.041931 2.768953 4.311327 3.790560 4.043595 21 C 3.105857 3.879954 3.879893 4.527465 4.958743 22 H 3.866480 3.991269 3.991148 4.759497 5.382510 23 H 3.735829 4.761131 4.761089 5.525293 5.846974 11 12 13 14 15 11 H 0.000000 12 C 2.198466 0.000000 13 H 2.924758 1.096573 0.000000 14 H 2.338646 1.093274 1.758288 0.000000 15 C 3.287852 2.486281 3.439938 2.771167 0.000000 16 H 4.151181 3.330777 4.256366 3.355765 1.085853 17 C 2.771200 2.874694 3.867797 3.287821 1.338558 18 H 3.355799 3.881460 4.907177 4.151143 2.143966 19 O 5.179065 3.790565 4.043587 4.633862 2.976141 20 O 4.633852 4.234022 4.657713 5.179030 3.452388 21 C 5.381747 4.527453 4.958749 5.381717 3.274399 22 H 5.454560 4.759466 5.382488 5.454499 2.947084 23 H 6.413324 5.525288 5.846991 6.413304 4.347267 16 17 18 19 20 16 H 0.000000 17 C 2.143966 0.000000 18 H 2.553133 1.085853 0.000000 19 O 3.506552 3.452469 4.258704 0.000000 20 O 4.258607 2.976059 3.506460 2.287607 0.000000 21 C 3.803442 3.274415 3.803473 1.414006 1.414007 22 H 3.236946 2.947126 3.237023 2.073819 2.073814 23 H 4.795455 4.347276 4.795474 2.050626 2.050635 21 22 23 21 C 0.000000 22 H 1.100029 0.000000 23 H 1.096939 1.799997 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 0.731106 -1.294340 0.107955 2 6 0 0.731140 1.294348 0.107836 3 6 0 -0.440057 -0.776893 -0.764364 4 1 0 -0.346231 -1.186602 -1.777545 5 6 0 -0.440053 0.776853 -0.764410 6 1 0 -0.346276 1.186499 -1.777622 7 1 0 0.712363 2.386921 0.141890 8 1 0 0.712298 -2.386909 0.142108 9 6 0 2.034503 0.777756 -0.569549 10 1 0 2.095640 1.167811 -1.592579 11 1 0 2.900624 1.169302 -0.029387 12 6 0 2.034491 -0.777845 -0.569463 13 1 0 2.095646 -1.168016 -1.592448 14 1 0 2.900591 -1.169344 -0.029234 15 6 0 0.630751 -0.669210 1.479759 16 1 0 0.564502 -1.276456 2.377500 17 6 0 0.630765 0.669347 1.479697 18 1 0 0.564533 1.276677 2.377383 19 8 0 -1.726751 -1.143805 -0.273626 20 8 0 -1.726717 1.143802 -0.273613 21 6 0 -2.343195 0.000004 0.284148 22 1 0 -2.237580 0.000001 1.379095 23 1 0 -3.405088 0.000013 0.009091 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0410152 1.1626816 1.0597006 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.9903834739 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= 225 RedAO= T EigKep= 8.41D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 2 Attempt 2\Endo\lb3714_ex2_endo_product_b3lyp_631g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000034 0.000088 -0.000007 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.602493011 A.U. after 7 cycles NFock= 7 Conv=0.57D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001575 0.000025083 -0.000057090 2 6 0.000001545 -0.000024690 -0.000056943 3 6 -0.000053453 -0.000079025 -0.000015199 4 1 -0.000008838 -0.000007744 0.000005282 5 6 -0.000052023 0.000079155 -0.000014080 6 1 -0.000008941 0.000007357 0.000005517 7 1 0.000002351 0.000015421 0.000005143 8 1 0.000002226 -0.000015527 0.000005168 9 6 -0.000011260 -0.000030184 0.000010494 10 1 0.000002977 0.000002351 0.000005575 11 1 0.000010390 0.000002878 -0.000003866 12 6 -0.000011658 0.000030213 0.000011013 13 1 0.000003030 -0.000002458 0.000005468 14 1 0.000010238 -0.000002854 -0.000004118 15 6 0.000002925 -0.000041839 0.000020994 16 1 0.000001144 0.000010285 0.000004500 17 6 0.000000157 0.000041889 0.000021205 18 1 0.000001296 -0.000010367 0.000004577 19 8 0.000042000 -0.000010091 0.000042392 20 8 0.000042478 0.000010152 0.000040401 21 6 -0.000002617 0.000000296 -0.000055653 22 1 0.000010536 0.000000138 -0.000004068 23 1 0.000013924 -0.000000440 0.000023287 ------------------------------------------------------------------- Cartesian Forces: Max 0.000079155 RMS 0.000025714 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000064680 RMS 0.000011165 Search for a local minimum. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -3.96D-07 DEPred=-3.03D-07 R= 1.30D+00 Trust test= 1.30D+00 RLast= 8.68D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00364 0.00481 0.00627 0.01164 0.01621 Eigenvalues --- 0.01839 0.01963 0.03017 0.03159 0.03710 Eigenvalues --- 0.04261 0.04473 0.04593 0.04838 0.04897 Eigenvalues --- 0.04943 0.05009 0.05528 0.06527 0.06836 Eigenvalues --- 0.07545 0.07567 0.07741 0.07957 0.08388 Eigenvalues --- 0.08433 0.08787 0.09617 0.10142 0.10407 Eigenvalues --- 0.11745 0.12147 0.12472 0.14612 0.16000 Eigenvalues --- 0.16841 0.18529 0.20270 0.24229 0.24797 Eigenvalues --- 0.25539 0.25792 0.27438 0.28069 0.28584 Eigenvalues --- 0.30170 0.32904 0.32905 0.33014 0.33194 Eigenvalues --- 0.33195 0.33230 0.33336 0.33382 0.33912 Eigenvalues --- 0.34450 0.35092 0.35928 0.36218 0.36321 Eigenvalues --- 0.39091 0.39380 0.51321 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-3.88490974D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.13550 -0.04612 -0.17186 0.07695 0.00553 Iteration 1 RMS(Cart)= 0.00014086 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92774 -0.00001 -0.00002 -0.00005 -0.00007 2.92767 R2 2.06597 -0.00002 -0.00004 -0.00001 -0.00005 2.06592 R3 2.94244 -0.00001 -0.00003 -0.00002 -0.00005 2.94239 R4 2.85511 0.00003 0.00006 0.00005 0.00011 2.85522 R5 2.92774 -0.00001 -0.00002 -0.00005 -0.00007 2.92767 R6 2.06597 -0.00002 -0.00004 -0.00001 -0.00005 2.06592 R7 2.94244 -0.00001 -0.00003 -0.00002 -0.00005 2.94239 R8 2.85511 0.00003 0.00006 0.00005 0.00011 2.85522 R9 2.07285 -0.00001 -0.00004 0.00002 -0.00002 2.07283 R10 2.93615 -0.00006 -0.00020 -0.00013 -0.00033 2.93583 R11 2.69313 0.00006 0.00011 0.00004 0.00015 2.69328 R12 2.07285 -0.00001 -0.00005 0.00002 -0.00002 2.07283 R13 2.69313 0.00006 0.00011 0.00004 0.00015 2.69328 R14 2.07222 -0.00001 -0.00001 0.00000 -0.00001 2.07221 R15 2.06599 -0.00001 -0.00003 -0.00001 -0.00004 2.06595 R16 2.93966 0.00002 0.00000 0.00007 0.00007 2.93973 R17 2.07222 -0.00001 -0.00001 0.00000 -0.00001 2.07221 R18 2.06599 -0.00001 -0.00003 -0.00001 -0.00004 2.06595 R19 2.05196 0.00001 0.00003 0.00000 0.00003 2.05199 R20 2.52951 -0.00002 -0.00003 -0.00001 -0.00005 2.52946 R21 2.05196 0.00001 0.00003 0.00000 0.00003 2.05199 R22 2.67208 -0.00002 0.00005 -0.00008 -0.00003 2.67205 R23 2.67209 -0.00002 0.00005 -0.00008 -0.00003 2.67205 R24 2.07875 0.00000 -0.00010 0.00008 -0.00002 2.07874 R25 2.07291 0.00001 -0.00005 0.00007 0.00002 2.07293 A1 1.91597 0.00000 -0.00002 0.00003 0.00001 1.91598 A2 1.85150 0.00000 0.00007 0.00001 0.00008 1.85157 A3 1.89950 -0.00001 -0.00003 -0.00006 -0.00009 1.89942 A4 1.93852 0.00000 0.00000 0.00004 0.00004 1.93856 A5 1.96491 0.00000 -0.00001 -0.00004 -0.00005 1.96486 A6 1.88954 0.00000 0.00000 0.00001 0.00001 1.88954 A7 1.91597 0.00000 -0.00002 0.00003 0.00001 1.91598 A8 1.85150 0.00000 0.00007 0.00000 0.00007 1.85158 A9 1.89949 -0.00001 -0.00002 -0.00005 -0.00007 1.89941 A10 1.93852 0.00000 0.00000 0.00004 0.00004 1.93856 A11 1.96491 0.00000 -0.00001 -0.00003 -0.00005 1.96486 A12 1.88955 0.00000 -0.00001 0.00001 0.00000 1.88955 A13 1.90780 -0.00001 -0.00001 -0.00002 -0.00003 1.90777 A14 1.91134 0.00001 0.00002 0.00004 0.00005 1.91140 A15 1.98518 0.00000 -0.00001 -0.00010 -0.00011 1.98507 A16 1.95356 0.00000 -0.00006 0.00001 -0.00005 1.95351 A17 1.87457 0.00001 0.00000 0.00008 0.00009 1.87466 A18 1.83120 0.00000 0.00005 0.00000 0.00005 1.83125 A19 1.91135 0.00001 0.00002 0.00004 0.00005 1.91140 A20 1.90781 -0.00001 -0.00001 -0.00003 -0.00004 1.90777 A21 1.98516 0.00000 0.00000 -0.00010 -0.00010 1.98506 A22 1.95356 0.00000 -0.00006 0.00001 -0.00005 1.95351 A23 1.83120 0.00000 0.00005 0.00000 0.00005 1.83125 A24 1.87458 0.00001 0.00000 0.00008 0.00008 1.87466 A25 1.91189 0.00000 -0.00002 0.00001 -0.00002 1.91187 A26 1.90644 0.00000 0.00002 -0.00002 0.00000 1.90644 A27 1.90894 -0.00001 -0.00002 0.00000 -0.00002 1.90892 A28 1.86438 0.00000 -0.00003 0.00004 0.00001 1.86439 A29 1.93452 0.00000 0.00001 -0.00002 -0.00001 1.93451 A30 1.93705 0.00001 0.00004 0.00000 0.00003 1.93708 A31 1.90894 -0.00001 -0.00002 0.00000 -0.00002 1.90892 A32 1.91189 0.00000 -0.00002 0.00001 -0.00002 1.91187 A33 1.90644 0.00000 0.00003 -0.00002 0.00001 1.90644 A34 1.93452 0.00000 0.00001 -0.00002 -0.00001 1.93451 A35 1.93705 0.00001 0.00004 0.00000 0.00003 1.93708 A36 1.86438 0.00000 -0.00003 0.00004 0.00001 1.86439 A37 2.12155 0.00000 -0.00006 0.00001 -0.00005 2.12150 A38 1.99733 0.00000 -0.00003 0.00000 -0.00002 1.99730 A39 2.16430 0.00001 0.00009 -0.00001 0.00008 2.16438 A40 1.99733 0.00000 -0.00003 0.00000 -0.00002 1.99730 A41 2.12155 0.00000 -0.00006 0.00001 -0.00005 2.12150 A42 2.16430 0.00001 0.00009 -0.00002 0.00008 2.16438 A43 1.89777 0.00001 0.00002 0.00006 0.00008 1.89784 A44 1.89777 0.00001 0.00002 0.00005 0.00007 1.89784 A45 1.88459 -0.00002 0.00003 0.00001 0.00004 1.88463 A46 1.92920 0.00000 -0.00008 0.00001 -0.00008 1.92913 A47 1.89982 0.00002 0.00003 0.00011 0.00013 1.89996 A48 1.92920 0.00000 -0.00008 0.00001 -0.00007 1.92912 A49 1.89984 0.00002 0.00003 0.00010 0.00013 1.89996 A50 1.92041 -0.00002 0.00007 -0.00022 -0.00015 1.92027 D1 -1.03311 0.00000 -0.00007 -0.00002 -0.00009 -1.03320 D2 3.10407 0.00000 0.00000 -0.00004 -0.00004 3.10402 D3 1.06171 0.00000 -0.00007 0.00000 -0.00007 1.06163 D4 1.06273 0.00000 -0.00004 0.00005 0.00001 1.06274 D5 -1.08328 0.00000 0.00003 0.00003 0.00006 -1.08322 D6 -3.12564 0.00000 -0.00004 0.00007 0.00003 -3.12561 D7 3.09238 0.00000 -0.00002 0.00004 0.00002 3.09240 D8 0.94637 0.00000 0.00005 0.00001 0.00006 0.94644 D9 -1.09599 0.00000 -0.00002 0.00006 0.00003 -1.09595 D10 1.08165 -0.00001 -0.00004 -0.00004 -0.00009 1.08156 D11 -1.04185 0.00000 -0.00003 -0.00002 -0.00005 -1.04191 D12 -3.07835 0.00000 0.00001 -0.00006 -0.00005 -3.07841 D13 -3.12044 0.00000 -0.00003 0.00002 0.00000 -3.12044 D14 1.03924 0.00000 -0.00002 0.00005 0.00003 1.03928 D15 -0.99725 0.00000 0.00002 0.00001 0.00003 -0.99722 D16 -0.95471 -0.00001 -0.00005 0.00001 -0.00003 -0.95474 D17 -3.07822 0.00000 -0.00004 0.00004 0.00000 -3.07821 D18 1.16847 0.00000 0.00000 0.00000 0.00000 1.16847 D19 2.14375 0.00000 -0.00010 0.00007 -0.00004 2.14371 D20 -0.99724 0.00000 -0.00003 0.00001 -0.00002 -0.99725 D21 0.01550 0.00000 -0.00005 0.00008 0.00004 0.01553 D22 -3.12549 0.00000 0.00003 0.00003 0.00006 -3.12543 D23 -2.13434 0.00000 -0.00004 0.00005 0.00001 -2.13433 D24 1.00786 0.00001 0.00004 -0.00001 0.00003 1.00789 D25 -3.10411 0.00000 0.00001 0.00006 0.00007 -3.10404 D26 1.03306 0.00000 0.00008 0.00004 0.00012 1.03318 D27 -1.06176 0.00000 0.00009 0.00002 0.00011 -1.06166 D28 1.08323 0.00000 -0.00002 -0.00001 -0.00003 1.08320 D29 -1.06278 0.00000 0.00005 -0.00003 0.00002 -1.06276 D30 3.12558 0.00000 0.00006 -0.00005 0.00001 3.12559 D31 -0.94642 0.00000 -0.00004 0.00000 -0.00003 -0.94646 D32 -3.09244 0.00000 0.00003 -0.00002 0.00002 -3.09242 D33 1.09592 0.00000 0.00004 -0.00003 0.00001 1.09593 D34 1.04183 0.00000 0.00004 0.00002 0.00006 1.04190 D35 3.07833 0.00000 0.00000 0.00007 0.00007 3.07840 D36 -1.08167 0.00001 0.00005 0.00005 0.00010 -1.08157 D37 -1.03927 0.00000 0.00002 -0.00004 -0.00002 -1.03929 D38 0.99722 0.00000 -0.00001 0.00000 -0.00001 0.99721 D39 3.12041 0.00000 0.00003 -0.00002 0.00002 3.12043 D40 3.07818 0.00000 0.00005 -0.00003 0.00002 3.07820 D41 -1.16851 0.00000 0.00001 0.00001 0.00002 -1.16849 D42 0.95468 0.00001 0.00005 -0.00001 0.00005 0.95473 D43 0.99725 -0.00001 0.00002 -0.00002 0.00000 0.99725 D44 -2.14374 0.00000 0.00009 -0.00006 0.00003 -2.14371 D45 3.12549 -0.00001 -0.00004 -0.00003 -0.00007 3.12542 D46 -0.01550 0.00000 0.00004 -0.00008 -0.00004 -0.01553 D47 -1.00785 -0.00001 -0.00005 0.00000 -0.00005 -1.00790 D48 2.13434 0.00000 0.00003 -0.00004 -0.00002 2.13433 D49 0.00003 0.00000 -0.00001 -0.00001 -0.00002 0.00002 D50 2.11868 0.00000 -0.00005 -0.00001 -0.00006 2.11862 D51 -2.13700 0.00000 -0.00005 0.00008 0.00004 -2.13696 D52 -2.11860 0.00000 0.00003 -0.00002 0.00001 -2.11858 D53 0.00005 0.00000 -0.00001 -0.00002 -0.00003 0.00002 D54 2.02756 0.00000 -0.00001 0.00008 0.00007 2.02763 D55 2.13709 0.00000 0.00002 -0.00012 -0.00009 2.13700 D56 -2.02745 0.00000 -0.00002 -0.00012 -0.00013 -2.02758 D57 0.00006 0.00000 -0.00002 -0.00002 -0.00004 0.00003 D58 1.86131 0.00001 0.00031 0.00015 0.00046 1.86177 D59 -2.30838 0.00001 0.00030 0.00012 0.00041 -2.30797 D60 -0.22711 0.00000 0.00026 0.00017 0.00042 -0.22669 D61 -1.86140 -0.00001 -0.00029 -0.00012 -0.00041 -1.86181 D62 0.22701 0.00000 -0.00023 -0.00013 -0.00036 0.22665 D63 2.30828 0.00000 -0.00027 -0.00008 -0.00035 2.30793 D64 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 D65 2.10982 0.00000 -0.00004 -0.00001 -0.00005 2.10977 D66 -2.10460 0.00000 -0.00005 0.00002 -0.00003 -2.10462 D67 -2.10978 0.00000 0.00003 0.00000 0.00003 -2.10975 D68 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00001 D69 2.06879 0.00000 -0.00002 0.00003 0.00001 2.06880 D70 2.10464 0.00000 0.00004 -0.00004 0.00000 2.10464 D71 -2.06874 0.00000 0.00000 -0.00004 -0.00004 -2.06878 D72 0.00003 0.00000 -0.00001 -0.00001 -0.00002 0.00001 D73 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D74 3.14097 0.00000 -0.00008 0.00005 -0.00002 3.14095 D75 -3.14097 0.00000 0.00008 -0.00006 0.00003 -3.14094 D76 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D77 0.37902 -0.00001 -0.00042 -0.00026 -0.00068 0.37833 D78 -1.73321 0.00000 -0.00030 -0.00028 -0.00058 -1.73379 D79 2.43886 0.00001 -0.00036 -0.00008 -0.00044 2.43842 D80 -0.37897 0.00001 0.00041 0.00025 0.00066 -0.37832 D81 1.73326 0.00000 0.00029 0.00026 0.00055 1.73381 D82 -2.43881 -0.00001 0.00034 0.00006 0.00041 -2.43840 Item Value Threshold Converged? Maximum Force 0.000065 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001157 0.001800 YES RMS Displacement 0.000141 0.001200 YES Predicted change in Energy=-4.640686D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.5493 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0933 -DE/DX = 0.0 ! ! R3 R(1,12) 1.5571 -DE/DX = 0.0 ! ! R4 R(1,15) 1.5109 -DE/DX = 0.0 ! ! R5 R(2,5) 1.5493 -DE/DX = 0.0 ! ! R6 R(2,7) 1.0933 -DE/DX = 0.0 ! ! R7 R(2,9) 1.5571 -DE/DX = 0.0 ! ! R8 R(2,17) 1.5109 -DE/DX = 0.0 ! ! R9 R(3,4) 1.0969 -DE/DX = 0.0 ! ! R10 R(3,5) 1.5537 -DE/DX = -0.0001 ! ! R11 R(3,19) 1.4251 -DE/DX = 0.0001 ! ! R12 R(5,6) 1.0969 -DE/DX = 0.0 ! ! R13 R(5,20) 1.4251 -DE/DX = 0.0001 ! ! R14 R(9,10) 1.0966 -DE/DX = 0.0 ! ! R15 R(9,11) 1.0933 -DE/DX = 0.0 ! ! R16 R(9,12) 1.5556 -DE/DX = 0.0 ! ! R17 R(12,13) 1.0966 -DE/DX = 0.0 ! ! R18 R(12,14) 1.0933 -DE/DX = 0.0 ! ! R19 R(15,16) 1.0859 -DE/DX = 0.0 ! ! R20 R(15,17) 1.3386 -DE/DX = 0.0 ! ! R21 R(17,18) 1.0859 -DE/DX = 0.0 ! ! R22 R(19,21) 1.414 -DE/DX = 0.0 ! ! R23 R(20,21) 1.414 -DE/DX = 0.0 ! ! R24 R(21,22) 1.1 -DE/DX = 0.0 ! ! R25 R(21,23) 1.0969 -DE/DX = 0.0 ! ! A1 A(3,1,8) 109.777 -DE/DX = 0.0 ! ! A2 A(3,1,12) 106.0829 -DE/DX = 0.0 ! ! A3 A(3,1,15) 108.8335 -DE/DX = 0.0 ! ! A4 A(8,1,12) 111.0688 -DE/DX = 0.0 ! ! A5 A(8,1,15) 112.5809 -DE/DX = 0.0 ! ! A6 A(12,1,15) 108.2624 -DE/DX = 0.0 ! ! A7 A(5,2,7) 109.7771 -DE/DX = 0.0 ! ! A8 A(5,2,9) 106.0834 -DE/DX = 0.0 ! ! A9 A(5,2,17) 108.8326 -DE/DX = 0.0 ! ! A10 A(7,2,9) 111.0688 -DE/DX = 0.0 ! ! A11 A(7,2,17) 112.5808 -DE/DX = 0.0 ! ! A12 A(9,2,17) 108.263 -DE/DX = 0.0 ! ! A13 A(1,3,4) 109.3087 -DE/DX = 0.0 ! ! A14 A(1,3,5) 109.5119 -DE/DX = 0.0 ! ! A15 A(1,3,19) 113.7426 -DE/DX = 0.0 ! ! A16 A(4,3,5) 111.9308 -DE/DX = 0.0 ! ! A17 A(4,3,19) 107.405 -DE/DX = 0.0 ! ! A18 A(5,3,19) 104.92 -DE/DX = 0.0 ! ! A19 A(2,5,3) 109.5121 -DE/DX = 0.0 ! ! A20 A(2,5,6) 109.3095 -DE/DX = 0.0 ! ! A21 A(2,5,20) 113.7412 -DE/DX = 0.0 ! ! A22 A(3,5,6) 111.9306 -DE/DX = 0.0 ! ! A23 A(3,5,20) 104.92 -DE/DX = 0.0 ! ! A24 A(6,5,20) 107.4056 -DE/DX = 0.0 ! ! A25 A(2,9,10) 109.5432 -DE/DX = 0.0 ! ! A26 A(2,9,11) 109.231 -DE/DX = 0.0 ! ! A27 A(2,9,12) 109.3745 -DE/DX = 0.0 ! ! A28 A(10,9,11) 106.8209 -DE/DX = 0.0 ! ! A29 A(10,9,12) 110.8398 -DE/DX = 0.0 ! ! A30 A(11,9,12) 110.9848 -DE/DX = 0.0 ! ! A31 A(1,12,9) 109.3744 -DE/DX = 0.0 ! ! A32 A(1,12,13) 109.5434 -DE/DX = 0.0 ! ! A33 A(1,12,14) 109.2307 -DE/DX = 0.0 ! ! A34 A(9,12,13) 110.8399 -DE/DX = 0.0 ! ! A35 A(9,12,14) 110.9847 -DE/DX = 0.0 ! ! A36 A(13,12,14) 106.821 -DE/DX = 0.0 ! ! A37 A(1,15,16) 121.5561 -DE/DX = 0.0 ! ! A38 A(1,15,17) 114.4384 -DE/DX = 0.0 ! ! A39 A(16,15,17) 124.0055 -DE/DX = 0.0 ! ! A40 A(2,17,15) 114.4384 -DE/DX = 0.0 ! ! A41 A(2,17,18) 121.5561 -DE/DX = 0.0 ! ! A42 A(15,17,18) 124.0055 -DE/DX = 0.0 ! ! A43 A(3,19,21) 108.734 -DE/DX = 0.0 ! ! A44 A(5,20,21) 108.7343 -DE/DX = 0.0 ! ! A45 A(19,21,20) 107.979 -DE/DX = 0.0 ! ! A46 A(19,21,22) 110.5352 -DE/DX = 0.0 ! ! A47 A(19,21,23) 108.8519 -DE/DX = 0.0 ! ! A48 A(20,21,22) 110.5347 -DE/DX = 0.0 ! ! A49 A(20,21,23) 108.8526 -DE/DX = 0.0 ! ! A50 A(22,21,23) 110.0314 -DE/DX = 0.0 ! ! D1 D(8,1,3,4) -59.193 -DE/DX = 0.0 ! ! D2 D(8,1,3,5) 177.8499 -DE/DX = 0.0 ! ! D3 D(8,1,3,19) 60.8315 -DE/DX = 0.0 ! ! D4 D(12,1,3,4) 60.8899 -DE/DX = 0.0 ! ! D5 D(12,1,3,5) -62.0673 -DE/DX = 0.0 ! ! D6 D(12,1,3,19) -179.0857 -DE/DX = 0.0 ! ! D7 D(15,1,3,4) 177.1803 -DE/DX = 0.0 ! ! D8 D(15,1,3,5) 54.2232 -DE/DX = 0.0 ! ! D9 D(15,1,3,19) -62.7953 -DE/DX = 0.0 ! ! D10 D(3,1,12,9) 61.974 -DE/DX = 0.0 ! ! D11 D(3,1,12,13) -59.6939 -DE/DX = 0.0 ! ! D12 D(3,1,12,14) -176.3765 -DE/DX = 0.0 ! ! D13 D(8,1,12,9) -178.7879 -DE/DX = 0.0 ! ! D14 D(8,1,12,13) 59.5443 -DE/DX = 0.0 ! ! D15 D(8,1,12,14) -57.1384 -DE/DX = 0.0 ! ! D16 D(15,1,12,9) -54.701 -DE/DX = 0.0 ! ! D17 D(15,1,12,13) -176.3689 -DE/DX = 0.0 ! ! D18 D(15,1,12,14) 66.9484 -DE/DX = 0.0 ! ! D19 D(3,1,15,16) 122.8276 -DE/DX = 0.0 ! ! D20 D(3,1,15,17) -57.1374 -DE/DX = 0.0 ! ! D21 D(8,1,15,16) 0.8878 -DE/DX = 0.0 ! ! D22 D(8,1,15,17) -179.0771 -DE/DX = 0.0 ! ! D23 D(12,1,15,16) -122.2887 -DE/DX = 0.0 ! ! D24 D(12,1,15,17) 57.7463 -DE/DX = 0.0 ! ! D25 D(7,2,5,3) -177.8522 -DE/DX = 0.0 ! ! D26 D(7,2,5,6) 59.1902 -DE/DX = 0.0 ! ! D27 D(7,2,5,20) -60.8346 -DE/DX = 0.0 ! ! D28 D(9,2,5,3) 62.0647 -DE/DX = 0.0 ! ! D29 D(9,2,5,6) -60.8929 -DE/DX = 0.0 ! ! D30 D(9,2,5,20) 179.0823 -DE/DX = 0.0 ! ! D31 D(17,2,5,3) -54.2262 -DE/DX = 0.0 ! ! D32 D(17,2,5,6) -177.1837 -DE/DX = 0.0 ! ! D33 D(17,2,5,20) 62.7915 -DE/DX = 0.0 ! ! D34 D(5,2,9,10) 59.6926 -DE/DX = 0.0 ! ! D35 D(5,2,9,11) 176.3751 -DE/DX = 0.0 ! ! D36 D(5,2,9,12) -61.9751 -DE/DX = 0.0 ! ! D37 D(7,2,9,10) -59.546 -DE/DX = 0.0 ! ! D38 D(7,2,9,11) 57.1366 -DE/DX = 0.0 ! ! D39 D(7,2,9,12) 178.7864 -DE/DX = 0.0 ! ! D40 D(17,2,9,10) 176.3669 -DE/DX = 0.0 ! ! D41 D(17,2,9,11) -66.9505 -DE/DX = 0.0 ! ! D42 D(17,2,9,12) 54.6993 -DE/DX = 0.0 ! ! D43 D(5,2,17,15) 57.1385 -DE/DX = 0.0 ! ! D44 D(5,2,17,18) -122.827 -DE/DX = 0.0 ! ! D45 D(7,2,17,15) 179.0777 -DE/DX = 0.0 ! ! D46 D(7,2,17,18) -0.8879 -DE/DX = 0.0 ! ! D47 D(9,2,17,15) -57.7455 -DE/DX = 0.0 ! ! D48 D(9,2,17,18) 122.2889 -DE/DX = 0.0 ! ! D49 D(1,3,5,2) 0.0019 -DE/DX = 0.0 ! ! D50 D(1,3,5,6) 121.3915 -DE/DX = 0.0 ! ! D51 D(1,3,5,20) -122.4409 -DE/DX = 0.0 ! ! D52 D(4,3,5,2) -121.3866 -DE/DX = 0.0 ! ! D53 D(4,3,5,6) 0.0029 -DE/DX = 0.0 ! ! D54 D(4,3,5,20) 116.1705 -DE/DX = 0.0 ! ! D55 D(19,3,5,2) 122.4464 -DE/DX = 0.0 ! ! D56 D(19,3,5,6) -116.164 -DE/DX = 0.0 ! ! D57 D(19,3,5,20) 0.0036 -DE/DX = 0.0 ! ! D58 D(1,3,19,21) 106.6451 -DE/DX = 0.0 ! ! D59 D(4,3,19,21) -132.2606 -DE/DX = 0.0 ! ! D60 D(5,3,19,21) -13.0127 -DE/DX = 0.0 ! ! D61 D(2,5,20,21) -106.6503 -DE/DX = 0.0 ! ! D62 D(3,5,20,21) 13.0068 -DE/DX = 0.0 ! ! D63 D(6,5,20,21) 132.2549 -DE/DX = 0.0 ! ! D64 D(2,9,12,1) 0.001 -DE/DX = 0.0 ! ! D65 D(2,9,12,13) 120.884 -DE/DX = 0.0 ! ! D66 D(2,9,12,14) -120.5846 -DE/DX = 0.0 ! ! D67 D(10,9,12,1) -120.8815 -DE/DX = 0.0 ! ! D68 D(10,9,12,13) 0.0014 -DE/DX = 0.0 ! ! D69 D(10,9,12,14) 118.5329 -DE/DX = 0.0 ! ! D70 D(11,9,12,1) 120.5872 -DE/DX = 0.0 ! ! D71 D(11,9,12,13) -118.5299 -DE/DX = 0.0 ! ! D72 D(11,9,12,14) 0.0016 -DE/DX = 0.0 ! ! D73 D(1,15,17,2) -0.0003 -DE/DX = 0.0 ! ! D74 D(1,15,17,18) 179.9643 -DE/DX = 0.0 ! ! D75 D(16,15,17,2) -179.9642 -DE/DX = 0.0 ! ! D76 D(16,15,17,18) 0.0003 -DE/DX = 0.0 ! ! D77 D(3,19,21,20) 21.716 -DE/DX = 0.0 ! ! D78 D(3,19,21,22) -99.3059 -DE/DX = 0.0 ! ! D79 D(3,19,21,23) 139.7362 -DE/DX = 0.0 ! ! D80 D(5,20,21,19) -21.7136 -DE/DX = 0.0 ! ! D81 D(5,20,21,22) 99.3086 -DE/DX = 0.0 ! ! D82 D(5,20,21,23) -139.7333 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.349848 0.626796 0.016261 2 6 0 -0.350058 -1.961891 0.014029 3 6 0 0.817754 0.109986 -0.861195 4 1 0 0.719872 0.520529 -1.873655 5 6 0 0.817644 -1.443759 -0.862510 6 1 0 0.719755 -1.852571 -1.875670 7 1 0 -0.331218 -3.054493 0.047115 8 1 0 -0.330828 1.719336 0.051229 9 6 0 -1.656107 -1.444661 -0.657674 10 1 0 -1.721394 -1.833877 -1.680767 11 1 0 -2.520069 -1.836593 -0.114344 12 6 0 -1.655988 0.110939 -0.656318 13 1 0 -1.721241 0.501949 -1.678729 14 1 0 -2.519877 0.502053 -0.112282 15 6 0 -0.244005 0.000540 1.387138 16 1 0 -0.174095 0.607048 2.285100 17 6 0 -0.244110 -1.338017 1.385983 18 1 0 -0.174301 -1.946084 2.282899 19 8 0 2.106441 0.476413 -0.375350 20 8 0 2.106251 -1.811193 -0.377204 21 6 0 2.725051 -0.667890 0.179000 22 1 0 2.623851 -0.668775 1.274364 23 1 0 3.785827 -0.667744 -0.100336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.588688 0.000000 3 C 1.549295 2.534260 0.000000 4 H 2.174252 3.297045 1.096905 0.000000 5 C 2.534260 1.549293 1.553745 2.211425 0.000000 6 H 3.297076 2.174261 2.211423 2.373101 1.096906 7 H 3.681465 1.093265 3.486988 4.192246 2.177559 8 H 1.093265 3.681465 2.177560 2.499257 3.486987 9 C 2.539967 1.557072 2.928879 3.314491 2.482217 10 H 3.288762 2.183869 3.301147 3.397088 2.696006 11 H 3.285605 2.177413 3.935482 4.375890 3.443022 12 C 1.557072 2.539969 2.482212 2.700811 2.928900 13 H 2.183872 3.288781 2.696014 2.448953 3.301201 14 H 2.177409 3.285588 3.443017 3.687648 3.935489 15 C 1.510861 2.397459 2.488837 3.439798 2.876459 16 H 2.275722 3.433391 3.336167 4.254633 3.885461 17 C 2.397459 1.510862 2.876470 3.874105 2.488820 18 H 3.433391 2.275722 3.885476 4.915349 3.336148 19 O 2.491852 3.483006 1.425142 2.041920 2.363342 20 O 3.482962 2.491832 2.363345 3.098118 1.425145 21 C 3.340314 3.340351 2.307570 3.105877 2.307578 22 H 3.479111 3.479185 2.903286 3.866471 2.903311 23 H 4.335116 4.335140 3.161206 3.735871 3.161205 6 7 8 9 10 6 H 0.000000 7 H 2.499252 0.000000 8 H 4.192277 4.773831 0.000000 9 C 2.700856 2.200821 3.502826 0.000000 10 H 2.448988 2.531416 4.190323 1.096573 0.000000 11 H 3.687680 2.510063 4.179094 1.093274 1.758287 12 C 3.314566 3.502826 2.200822 1.555601 2.199109 13 H 3.397207 4.190344 2.531410 2.199111 2.335827 14 H 4.375958 4.179073 2.510070 2.198464 2.924771 15 C 3.874115 3.337138 2.178635 2.874698 3.867790 16 H 4.915354 4.294199 2.500386 3.881467 4.907174 17 C 3.439794 2.178634 3.337139 2.486291 3.439942 18 H 4.254617 2.500384 4.294200 3.330786 4.256376 19 O 3.098068 4.311375 2.768953 4.234029 4.657668 20 O 2.041931 2.768953 4.311327 3.790560 4.043595 21 C 3.105857 3.879954 3.879893 4.527465 4.958743 22 H 3.866480 3.991269 3.991148 4.759497 5.382510 23 H 3.735829 4.761131 4.761089 5.525293 5.846974 11 12 13 14 15 11 H 0.000000 12 C 2.198466 0.000000 13 H 2.924758 1.096573 0.000000 14 H 2.338646 1.093274 1.758288 0.000000 15 C 3.287852 2.486281 3.439938 2.771167 0.000000 16 H 4.151181 3.330777 4.256366 3.355765 1.085853 17 C 2.771200 2.874694 3.867797 3.287821 1.338558 18 H 3.355799 3.881460 4.907177 4.151143 2.143966 19 O 5.179065 3.790565 4.043587 4.633862 2.976141 20 O 4.633852 4.234022 4.657713 5.179030 3.452388 21 C 5.381747 4.527453 4.958749 5.381717 3.274399 22 H 5.454560 4.759466 5.382488 5.454499 2.947084 23 H 6.413324 5.525288 5.846991 6.413304 4.347267 16 17 18 19 20 16 H 0.000000 17 C 2.143966 0.000000 18 H 2.553133 1.085853 0.000000 19 O 3.506552 3.452469 4.258704 0.000000 20 O 4.258607 2.976059 3.506460 2.287607 0.000000 21 C 3.803442 3.274415 3.803473 1.414006 1.414007 22 H 3.236946 2.947126 3.237023 2.073819 2.073814 23 H 4.795455 4.347276 4.795474 2.050626 2.050635 21 22 23 21 C 0.000000 22 H 1.100029 0.000000 23 H 1.096939 1.799997 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 0.731106 -1.294340 0.107955 2 6 0 0.731140 1.294348 0.107836 3 6 0 -0.440057 -0.776893 -0.764364 4 1 0 -0.346231 -1.186602 -1.777545 5 6 0 -0.440053 0.776853 -0.764410 6 1 0 -0.346276 1.186499 -1.777622 7 1 0 0.712363 2.386921 0.141890 8 1 0 0.712298 -2.386909 0.142108 9 6 0 2.034503 0.777756 -0.569549 10 1 0 2.095640 1.167811 -1.592579 11 1 0 2.900624 1.169302 -0.029387 12 6 0 2.034491 -0.777845 -0.569463 13 1 0 2.095646 -1.168016 -1.592448 14 1 0 2.900591 -1.169344 -0.029234 15 6 0 0.630751 -0.669210 1.479759 16 1 0 0.564502 -1.276456 2.377500 17 6 0 0.630765 0.669347 1.479697 18 1 0 0.564533 1.276677 2.377383 19 8 0 -1.726751 -1.143805 -0.273626 20 8 0 -1.726717 1.143802 -0.273613 21 6 0 -2.343195 0.000004 0.284148 22 1 0 -2.237580 0.000001 1.379095 23 1 0 -3.405088 0.000013 0.009091 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0410152 1.1626816 1.0597006 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.14846 -19.14846 -10.27118 -10.23801 -10.23783 Alpha occ. eigenvalues -- -10.19247 -10.19244 -10.18912 -10.18894 -10.18236 Alpha occ. eigenvalues -- -10.18151 -1.07916 -0.98876 -0.86362 -0.75204 Alpha occ. eigenvalues -- -0.75104 -0.74240 -0.63939 -0.61370 -0.59422 Alpha occ. eigenvalues -- -0.59263 -0.52813 -0.49879 -0.49682 -0.48262 Alpha occ. eigenvalues -- -0.46304 -0.43756 -0.42497 -0.40959 -0.39964 Alpha occ. eigenvalues -- -0.39236 -0.38012 -0.37732 -0.34884 -0.34463 Alpha occ. eigenvalues -- -0.32567 -0.30880 -0.30208 -0.26240 -0.25768 Alpha occ. eigenvalues -- -0.23231 Alpha virt. eigenvalues -- 0.01653 0.07618 0.09726 0.11680 0.12598 Alpha virt. eigenvalues -- 0.13929 0.14517 0.14535 0.16164 0.16320 Alpha virt. eigenvalues -- 0.16479 0.18386 0.18532 0.19499 0.20580 Alpha virt. eigenvalues -- 0.21100 0.22345 0.22814 0.23743 0.23951 Alpha virt. eigenvalues -- 0.25606 0.28251 0.31534 0.34348 0.40991 Alpha virt. eigenvalues -- 0.41252 0.47669 0.50452 0.52355 0.53029 Alpha virt. eigenvalues -- 0.53929 0.55577 0.55956 0.58072 0.59376 Alpha virt. eigenvalues -- 0.60287 0.61369 0.63373 0.63719 0.65147 Alpha virt. eigenvalues -- 0.67810 0.68372 0.69700 0.72238 0.74456 Alpha virt. eigenvalues -- 0.78935 0.79157 0.80505 0.80640 0.81950 Alpha virt. eigenvalues -- 0.82979 0.83537 0.83968 0.84307 0.85231 Alpha virt. eigenvalues -- 0.87130 0.87785 0.88197 0.90557 0.91704 Alpha virt. eigenvalues -- 0.93042 0.93923 0.95277 0.95799 0.99802 Alpha virt. eigenvalues -- 1.04394 1.07449 1.09902 1.12512 1.15947 Alpha virt. eigenvalues -- 1.18571 1.20358 1.24453 1.25181 1.28708 Alpha virt. eigenvalues -- 1.36654 1.37521 1.43007 1.45284 1.46486 Alpha virt. eigenvalues -- 1.52169 1.52181 1.61263 1.61896 1.63151 Alpha virt. eigenvalues -- 1.63750 1.64348 1.68291 1.70679 1.71446 Alpha virt. eigenvalues -- 1.74745 1.76993 1.77654 1.79041 1.83582 Alpha virt. eigenvalues -- 1.86622 1.87978 1.89607 1.89937 1.92394 Alpha virt. eigenvalues -- 1.95562 1.96106 1.96212 1.97199 1.97362 Alpha virt. eigenvalues -- 2.00423 2.01762 2.04343 2.04713 2.06656 Alpha virt. eigenvalues -- 2.09431 2.11720 2.12014 2.17460 2.19235 Alpha virt. eigenvalues -- 2.21709 2.23107 2.24030 2.27506 2.29315 Alpha virt. eigenvalues -- 2.31992 2.34470 2.35503 2.35718 2.37539 Alpha virt. eigenvalues -- 2.40450 2.41225 2.44528 2.44856 2.47514 Alpha virt. eigenvalues -- 2.48834 2.48937 2.52983 2.55295 2.55305 Alpha virt. eigenvalues -- 2.58023 2.59799 2.60383 2.62418 2.63495 Alpha virt. eigenvalues -- 2.64537 2.66932 2.71443 2.72969 2.73638 Alpha virt. eigenvalues -- 2.76349 2.77594 2.78016 2.79168 2.80527 Alpha virt. eigenvalues -- 2.83739 2.83792 2.89846 2.91975 2.92612 Alpha virt. eigenvalues -- 2.94271 2.96851 3.01813 3.02578 3.09964 Alpha virt. eigenvalues -- 3.23781 3.24197 3.26786 3.28066 3.32415 Alpha virt. eigenvalues -- 3.36585 3.40750 3.42087 3.43590 3.43805 Alpha virt. eigenvalues -- 3.46298 3.54864 3.68317 4.06980 4.30853 Alpha virt. eigenvalues -- 4.32063 4.40417 4.46228 4.56298 4.61652 Alpha virt. eigenvalues -- 4.71134 4.78724 4.85253 5.18243 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.048922 0.006709 0.340971 -0.063470 -0.049707 0.002702 2 C 0.006709 5.048917 -0.049707 0.002702 0.340973 -0.063469 3 C 0.340971 -0.049707 4.845943 0.376233 0.329725 -0.034667 4 H -0.063470 0.002702 0.376233 0.658281 -0.034666 -0.006521 5 C -0.049707 0.340973 0.329725 -0.034666 4.845947 0.376232 6 H 0.002702 -0.063469 -0.034667 -0.006521 0.376232 0.658283 7 H 0.000027 0.379796 0.005618 -0.000200 -0.036908 -0.004412 8 H 0.379796 0.000027 -0.036909 -0.004412 0.005618 -0.000200 9 C -0.045522 0.328231 -0.015515 0.000629 -0.034679 -0.001054 10 H 0.001110 -0.035406 0.001464 -0.000434 -0.006181 0.006516 11 H 0.001554 -0.025166 0.000255 0.000021 0.003676 -0.000221 12 C 0.328228 -0.045521 -0.034678 -0.001054 -0.015515 0.000629 13 H -0.035405 0.001110 -0.006181 0.006516 0.001464 -0.000434 14 H -0.025167 0.001554 0.003676 -0.000221 0.000255 0.000021 15 C 0.359011 -0.048447 -0.028221 0.005932 -0.028177 0.000918 16 H -0.041205 0.005272 0.002052 -0.000182 0.000113 0.000019 17 C -0.048447 0.359008 -0.028178 0.000918 -0.028222 0.005932 18 H 0.005272 -0.041204 0.000113 0.000019 0.002052 -0.000182 19 O -0.050365 0.000160 0.238323 -0.040463 -0.035064 0.002282 20 O 0.000159 -0.050367 -0.035062 0.002283 0.238321 -0.040463 21 C 0.000200 0.000201 -0.057664 0.006046 -0.057665 0.006045 22 H 0.002628 0.002628 0.001034 -0.000524 0.001036 -0.000524 23 H -0.000425 -0.000425 0.003091 0.000239 0.003091 0.000239 7 8 9 10 11 12 1 C 0.000027 0.379796 -0.045522 0.001110 0.001554 0.328228 2 C 0.379796 0.000027 0.328231 -0.035406 -0.025166 -0.045521 3 C 0.005618 -0.036909 -0.015515 0.001464 0.000255 -0.034678 4 H -0.000200 -0.004412 0.000629 -0.000434 0.000021 -0.001054 5 C -0.036908 0.005618 -0.034679 -0.006181 0.003676 -0.015515 6 H -0.004412 -0.000200 -0.001054 0.006516 -0.000221 0.000629 7 H 0.639442 0.000000 -0.035506 -0.002121 -0.003026 0.005417 8 H 0.000000 0.639441 0.005417 -0.000165 -0.000139 -0.035505 9 C -0.035506 0.005417 5.002837 0.369313 0.375630 0.353450 10 H -0.002121 -0.000165 0.369313 0.641251 -0.037594 -0.032465 11 H -0.003026 -0.000139 0.375630 -0.037594 0.620853 -0.030842 12 C 0.005417 -0.035505 0.353450 -0.032465 -0.030842 5.002840 13 H -0.000165 -0.002121 -0.032465 -0.010266 0.004505 0.369313 14 H -0.000139 -0.003026 -0.030842 0.004505 -0.011500 0.375630 15 C 0.006468 -0.036536 -0.030044 0.001049 0.002201 -0.032250 16 H -0.000142 -0.006249 -0.000059 0.000019 -0.000010 0.002771 17 C -0.036536 0.006468 -0.032249 0.005070 -0.004839 -0.030044 18 H -0.006249 -0.000142 0.002771 -0.000182 0.000564 -0.000059 19 O -0.000067 0.000292 0.000232 0.000001 0.000002 0.002762 20 O 0.000291 -0.000067 0.002763 0.000072 -0.000066 0.000232 21 C -0.000354 -0.000354 -0.000023 -0.000009 0.000002 -0.000023 22 H 0.000095 0.000095 -0.000089 -0.000003 0.000001 -0.000089 23 H -0.000004 -0.000004 0.000014 0.000000 0.000000 0.000014 13 14 15 16 17 18 1 C -0.035405 -0.025167 0.359011 -0.041205 -0.048447 0.005272 2 C 0.001110 0.001554 -0.048447 0.005272 0.359008 -0.041204 3 C -0.006181 0.003676 -0.028221 0.002052 -0.028178 0.000113 4 H 0.006516 -0.000221 0.005932 -0.000182 0.000918 0.000019 5 C 0.001464 0.000255 -0.028177 0.000113 -0.028222 0.002052 6 H -0.000434 0.000021 0.000918 0.000019 0.005932 -0.000182 7 H -0.000165 -0.000139 0.006468 -0.000142 -0.036536 -0.006249 8 H -0.002121 -0.003026 -0.036536 -0.006249 0.006468 -0.000142 9 C -0.032465 -0.030842 -0.030044 -0.000059 -0.032249 0.002771 10 H -0.010266 0.004505 0.001049 0.000019 0.005070 -0.000182 11 H 0.004505 -0.011500 0.002201 -0.000010 -0.004839 0.000564 12 C 0.369313 0.375630 -0.032250 0.002771 -0.030044 -0.000059 13 H 0.641251 -0.037594 0.005070 -0.000182 0.001049 0.000019 14 H -0.037594 0.620854 -0.004839 0.000564 0.002201 -0.000010 15 C 0.005070 -0.004839 4.897300 0.378766 0.656919 -0.045778 16 H -0.000182 0.000564 0.378766 0.624988 -0.045778 -0.007262 17 C 0.001049 0.002201 0.656919 -0.045778 4.897299 0.378766 18 H 0.000019 -0.000010 -0.045778 -0.007262 0.378766 0.624987 19 O 0.000072 -0.000066 0.005528 0.000161 -0.000904 -0.000026 20 O 0.000001 0.000002 -0.000904 -0.000026 0.005529 0.000161 21 C -0.000009 0.000002 0.000882 -0.000091 0.000881 -0.000091 22 H -0.000003 0.000001 0.001415 0.000339 0.001414 0.000339 23 H 0.000000 0.000000 0.000355 -0.000003 0.000355 -0.000003 19 20 21 22 23 1 C -0.050365 0.000159 0.000200 0.002628 -0.000425 2 C 0.000160 -0.050367 0.000201 0.002628 -0.000425 3 C 0.238323 -0.035062 -0.057664 0.001034 0.003091 4 H -0.040463 0.002283 0.006046 -0.000524 0.000239 5 C -0.035064 0.238321 -0.057665 0.001036 0.003091 6 H 0.002282 -0.040463 0.006045 -0.000524 0.000239 7 H -0.000067 0.000291 -0.000354 0.000095 -0.000004 8 H 0.000292 -0.000067 -0.000354 0.000095 -0.000004 9 C 0.000232 0.002763 -0.000023 -0.000089 0.000014 10 H 0.000001 0.000072 -0.000009 -0.000003 0.000000 11 H 0.000002 -0.000066 0.000002 0.000001 0.000000 12 C 0.002762 0.000232 -0.000023 -0.000089 0.000014 13 H 0.000072 0.000001 -0.000009 -0.000003 0.000000 14 H -0.000066 0.000002 0.000002 0.000001 0.000000 15 C 0.005528 -0.000904 0.000882 0.001415 0.000355 16 H 0.000161 -0.000026 -0.000091 0.000339 -0.000003 17 C -0.000904 0.005529 0.000881 0.001414 0.000355 18 H -0.000026 0.000161 -0.000091 0.000339 -0.000003 19 O 8.269494 -0.049109 0.263904 -0.049441 -0.033438 20 O -0.049109 8.269502 0.263903 -0.049443 -0.033437 21 C 0.263904 0.263903 4.519517 0.368769 0.374326 22 H -0.049441 -0.049443 0.368769 0.704827 -0.071397 23 H -0.033438 -0.033437 0.374326 -0.071397 0.660510 Mulliken charges: 1 1 C -0.117575 2 C -0.117574 3 C 0.178283 4 H 0.092328 5 C 0.178282 6 H 0.092328 7 H 0.088675 8 H 0.088675 9 C -0.183242 10 H 0.094455 11 H 0.104139 12 C -0.183242 13 H 0.094455 14 H 0.104139 15 C -0.066615 16 H 0.086124 17 C -0.066611 18 H 0.086124 19 O -0.524271 20 O -0.524273 21 C 0.311606 22 H 0.086889 23 H 0.096901 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.028900 2 C -0.028899 3 C 0.270611 5 C 0.270610 9 C 0.015352 12 C 0.015352 15 C 0.019509 17 C 0.019513 19 O -0.524271 20 O -0.524273 21 C 0.495396 Electronic spatial extent (au): = 1342.6341 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6821 Y= 0.0000 Z= 0.0854 Tot= 1.6842 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8162 YY= -66.7490 ZZ= -62.2193 XY= 0.0000 XZ= -2.0037 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.8880 YY= -1.8208 ZZ= 2.7088 XY= 0.0000 XZ= -2.0037 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -21.2603 YYY= 0.0002 ZZZ= -1.3465 XYY= 6.8253 XXY= 0.0004 XXZ= 3.2517 XZZ= -5.0514 YZZ= -0.0001 YYZ= 1.5596 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -893.7008 YYYY= -445.9451 ZZZZ= -350.4332 XXXY= -0.0005 XXXZ= -5.8960 YYYX= 0.0007 YYYZ= 0.0006 ZZZX= 2.2557 ZZZY= 0.0000 XXYY= -250.0870 XXZZ= -222.9235 YYZZ= -128.8366 XXYZ= -0.0003 YYXZ= 0.7191 ZZXY= -0.0002 N-N= 6.749903834739D+02 E-N=-2.515275533869D+03 KE= 4.960501298963D+02 1|1| IMPERIAL COLLEGE-CHWS-265|FOpt|RB3LYP|6-31G(d,p)|C9H12O2|LB3714|2 0-Mar-2017|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integral=g rid=ultrafine||Title Card Required||0,1|C,-0.3498477192,0.6267958478,0 .0162609016|C,-0.350057888,-1.9618907564,0.0140285771|C,0.8177538843,0 .1099855856,-0.8611951398|H,0.7198715277,0.5205285681,-1.8736546089|C, 0.8176438035,-1.4437592841,-0.8625100365|H,0.7197548775,-1.8525714072, -1.8756695762|H,-0.3312182708,-3.0544927705,0.0471148301|H,-0.33082752 31,1.7193362535,0.0512291863|C,-1.6561068728,-1.4446610829,-0.65767357 39|H,-1.7213940292,-1.833876685,-1.6807673121|H,-2.5200692098,-1.83659 26133,-0.1143435934|C,-1.655988269,0.1109388979,-0.6563179797|H,-1.721 240877,0.5019492253,-1.6787290655|H,-2.5198767358,0.5020528049,-0.1122 817873|C,-0.24400515,0.0005399624,1.387137652|H,-0.1740951859,0.607048 0741,2.2851003244|C,-0.2441103525,-1.3380171394,1.3859832924|H,-0.1743 009858,-1.9460842533,2.2828985826|O,2.1064406814,0.476413439,-0.375349 7363|O,2.1062513167,-1.8111926216,-0.3772042653|C,2.7250506384,-0.6678 904063,0.1790002372|H,2.6238513951,-0.6687748873,1.2743635304|H,3.7858 267343,-0.6677438211,-0.1003364392||Version=EM64W-G09RevD.01|State=1-A |HF=-500.602493|RMSD=5.669e-009|RMSF=2.571e-005|Dipole=-0.6616376,0.00 00276,0.0362848|Quadrupole=-0.6481557,-1.3537256,2.0018813,-0.0012947, 1.5004255,-0.0028078|PG=C01 [X(C9H12O2)]||@ The number of Unix installations has grown to 10, with more expected. -- The Unix Programmer's Manual, 2nd Edition, June, 1972. Job cpu time: 0 days 0 hours 11 minutes 53.0 seconds. File lengths (MBytes): RWF= 34 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 20 13:53:24 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 2 Attempt 2\Endo\lb3714_ex2_endo_product_b3lyp_631g.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.3498477192,0.6267958478,0.0162609016 C,0,-0.350057888,-1.9618907564,0.0140285771 C,0,0.8177538843,0.1099855856,-0.8611951398 H,0,0.7198715277,0.5205285681,-1.8736546089 C,0,0.8176438035,-1.4437592841,-0.8625100365 H,0,0.7197548775,-1.8525714072,-1.8756695762 H,0,-0.3312182708,-3.0544927705,0.0471148301 H,0,-0.3308275231,1.7193362535,0.0512291863 C,0,-1.6561068728,-1.4446610829,-0.6576735739 H,0,-1.7213940292,-1.833876685,-1.6807673121 H,0,-2.5200692098,-1.8365926133,-0.1143435934 C,0,-1.655988269,0.1109388979,-0.6563179797 H,0,-1.721240877,0.5019492253,-1.6787290655 H,0,-2.5198767358,0.5020528049,-0.1122817873 C,0,-0.24400515,0.0005399624,1.387137652 H,0,-0.1740951859,0.6070480741,2.2851003244 C,0,-0.2441103525,-1.3380171394,1.3859832924 H,0,-0.1743009858,-1.9460842533,2.2828985826 O,0,2.1064406814,0.476413439,-0.3753497363 O,0,2.1062513167,-1.8111926216,-0.3772042653 C,0,2.7250506384,-0.6678904063,0.1790002372 H,0,2.6238513951,-0.6687748873,1.2743635304 H,0,3.7858267343,-0.6677438211,-0.1003364392 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.5493 calculate D2E/DX2 analytically ! ! R2 R(1,8) 1.0933 calculate D2E/DX2 analytically ! ! R3 R(1,12) 1.5571 calculate D2E/DX2 analytically ! ! R4 R(1,15) 1.5109 calculate D2E/DX2 analytically ! ! R5 R(2,5) 1.5493 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.0933 calculate D2E/DX2 analytically ! ! R7 R(2,9) 1.5571 calculate D2E/DX2 analytically ! ! R8 R(2,17) 1.5109 calculate D2E/DX2 analytically ! ! R9 R(3,4) 1.0969 calculate D2E/DX2 analytically ! ! R10 R(3,5) 1.5537 calculate D2E/DX2 analytically ! ! R11 R(3,19) 1.4251 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.0969 calculate D2E/DX2 analytically ! ! R13 R(5,20) 1.4251 calculate D2E/DX2 analytically ! ! R14 R(9,10) 1.0966 calculate D2E/DX2 analytically ! ! R15 R(9,11) 1.0933 calculate D2E/DX2 analytically ! ! R16 R(9,12) 1.5556 calculate D2E/DX2 analytically ! ! R17 R(12,13) 1.0966 calculate D2E/DX2 analytically ! ! R18 R(12,14) 1.0933 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.0859 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.3386 calculate D2E/DX2 analytically ! ! R21 R(17,18) 1.0859 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.414 calculate D2E/DX2 analytically ! ! R23 R(20,21) 1.414 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.1 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.0969 calculate D2E/DX2 analytically ! ! A1 A(3,1,8) 109.777 calculate D2E/DX2 analytically ! ! A2 A(3,1,12) 106.0829 calculate D2E/DX2 analytically ! ! A3 A(3,1,15) 108.8335 calculate D2E/DX2 analytically ! ! A4 A(8,1,12) 111.0688 calculate D2E/DX2 analytically ! ! A5 A(8,1,15) 112.5809 calculate D2E/DX2 analytically ! ! A6 A(12,1,15) 108.2624 calculate D2E/DX2 analytically ! ! A7 A(5,2,7) 109.7771 calculate D2E/DX2 analytically ! ! A8 A(5,2,9) 106.0834 calculate D2E/DX2 analytically ! ! A9 A(5,2,17) 108.8326 calculate D2E/DX2 analytically ! ! A10 A(7,2,9) 111.0688 calculate D2E/DX2 analytically ! ! A11 A(7,2,17) 112.5808 calculate D2E/DX2 analytically ! ! A12 A(9,2,17) 108.263 calculate D2E/DX2 analytically ! ! A13 A(1,3,4) 109.3087 calculate D2E/DX2 analytically ! ! A14 A(1,3,5) 109.5119 calculate D2E/DX2 analytically ! ! A15 A(1,3,19) 113.7426 calculate D2E/DX2 analytically ! ! A16 A(4,3,5) 111.9308 calculate D2E/DX2 analytically ! ! A17 A(4,3,19) 107.405 calculate D2E/DX2 analytically ! ! A18 A(5,3,19) 104.92 calculate D2E/DX2 analytically ! ! A19 A(2,5,3) 109.5121 calculate D2E/DX2 analytically ! ! A20 A(2,5,6) 109.3095 calculate D2E/DX2 analytically ! ! A21 A(2,5,20) 113.7412 calculate D2E/DX2 analytically ! ! A22 A(3,5,6) 111.9306 calculate D2E/DX2 analytically ! ! A23 A(3,5,20) 104.92 calculate D2E/DX2 analytically ! ! A24 A(6,5,20) 107.4056 calculate D2E/DX2 analytically ! ! A25 A(2,9,10) 109.5432 calculate D2E/DX2 analytically ! ! A26 A(2,9,11) 109.231 calculate D2E/DX2 analytically ! ! A27 A(2,9,12) 109.3745 calculate D2E/DX2 analytically ! ! A28 A(10,9,11) 106.8209 calculate D2E/DX2 analytically ! ! A29 A(10,9,12) 110.8398 calculate D2E/DX2 analytically ! ! A30 A(11,9,12) 110.9848 calculate D2E/DX2 analytically ! ! A31 A(1,12,9) 109.3744 calculate D2E/DX2 analytically ! ! A32 A(1,12,13) 109.5434 calculate D2E/DX2 analytically ! ! A33 A(1,12,14) 109.2307 calculate D2E/DX2 analytically ! ! A34 A(9,12,13) 110.8399 calculate D2E/DX2 analytically ! ! A35 A(9,12,14) 110.9847 calculate D2E/DX2 analytically ! ! A36 A(13,12,14) 106.821 calculate D2E/DX2 analytically ! ! A37 A(1,15,16) 121.5561 calculate D2E/DX2 analytically ! ! A38 A(1,15,17) 114.4384 calculate D2E/DX2 analytically ! ! A39 A(16,15,17) 124.0055 calculate D2E/DX2 analytically ! ! A40 A(2,17,15) 114.4384 calculate D2E/DX2 analytically ! ! A41 A(2,17,18) 121.5561 calculate D2E/DX2 analytically ! ! A42 A(15,17,18) 124.0055 calculate D2E/DX2 analytically ! ! A43 A(3,19,21) 108.734 calculate D2E/DX2 analytically ! ! A44 A(5,20,21) 108.7343 calculate D2E/DX2 analytically ! ! A45 A(19,21,20) 107.979 calculate D2E/DX2 analytically ! ! A46 A(19,21,22) 110.5352 calculate D2E/DX2 analytically ! ! A47 A(19,21,23) 108.8519 calculate D2E/DX2 analytically ! ! A48 A(20,21,22) 110.5347 calculate D2E/DX2 analytically ! ! A49 A(20,21,23) 108.8526 calculate D2E/DX2 analytically ! ! A50 A(22,21,23) 110.0314 calculate D2E/DX2 analytically ! ! D1 D(8,1,3,4) -59.193 calculate D2E/DX2 analytically ! ! D2 D(8,1,3,5) 177.8499 calculate D2E/DX2 analytically ! ! D3 D(8,1,3,19) 60.8315 calculate D2E/DX2 analytically ! ! D4 D(12,1,3,4) 60.8899 calculate D2E/DX2 analytically ! ! D5 D(12,1,3,5) -62.0673 calculate D2E/DX2 analytically ! ! D6 D(12,1,3,19) -179.0857 calculate D2E/DX2 analytically ! ! D7 D(15,1,3,4) 177.1803 calculate D2E/DX2 analytically ! ! D8 D(15,1,3,5) 54.2232 calculate D2E/DX2 analytically ! ! D9 D(15,1,3,19) -62.7953 calculate D2E/DX2 analytically ! ! D10 D(3,1,12,9) 61.974 calculate D2E/DX2 analytically ! ! D11 D(3,1,12,13) -59.6939 calculate D2E/DX2 analytically ! ! D12 D(3,1,12,14) -176.3765 calculate D2E/DX2 analytically ! ! D13 D(8,1,12,9) -178.7879 calculate D2E/DX2 analytically ! ! D14 D(8,1,12,13) 59.5443 calculate D2E/DX2 analytically ! ! D15 D(8,1,12,14) -57.1384 calculate D2E/DX2 analytically ! ! D16 D(15,1,12,9) -54.701 calculate D2E/DX2 analytically ! ! D17 D(15,1,12,13) -176.3689 calculate D2E/DX2 analytically ! ! D18 D(15,1,12,14) 66.9484 calculate D2E/DX2 analytically ! ! D19 D(3,1,15,16) 122.8276 calculate D2E/DX2 analytically ! ! D20 D(3,1,15,17) -57.1374 calculate D2E/DX2 analytically ! ! D21 D(8,1,15,16) 0.8878 calculate D2E/DX2 analytically ! ! D22 D(8,1,15,17) -179.0771 calculate D2E/DX2 analytically ! ! D23 D(12,1,15,16) -122.2887 calculate D2E/DX2 analytically ! ! D24 D(12,1,15,17) 57.7463 calculate D2E/DX2 analytically ! ! D25 D(7,2,5,3) -177.8522 calculate D2E/DX2 analytically ! ! D26 D(7,2,5,6) 59.1902 calculate D2E/DX2 analytically ! ! D27 D(7,2,5,20) -60.8346 calculate D2E/DX2 analytically ! ! D28 D(9,2,5,3) 62.0647 calculate D2E/DX2 analytically ! ! D29 D(9,2,5,6) -60.8929 calculate D2E/DX2 analytically ! ! D30 D(9,2,5,20) 179.0823 calculate D2E/DX2 analytically ! ! D31 D(17,2,5,3) -54.2262 calculate D2E/DX2 analytically ! ! D32 D(17,2,5,6) -177.1837 calculate D2E/DX2 analytically ! ! D33 D(17,2,5,20) 62.7915 calculate D2E/DX2 analytically ! ! D34 D(5,2,9,10) 59.6926 calculate D2E/DX2 analytically ! ! D35 D(5,2,9,11) 176.3751 calculate D2E/DX2 analytically ! ! D36 D(5,2,9,12) -61.9751 calculate D2E/DX2 analytically ! ! D37 D(7,2,9,10) -59.546 calculate D2E/DX2 analytically ! ! D38 D(7,2,9,11) 57.1366 calculate D2E/DX2 analytically ! ! D39 D(7,2,9,12) 178.7864 calculate D2E/DX2 analytically ! ! D40 D(17,2,9,10) 176.3669 calculate D2E/DX2 analytically ! ! D41 D(17,2,9,11) -66.9505 calculate D2E/DX2 analytically ! ! D42 D(17,2,9,12) 54.6993 calculate D2E/DX2 analytically ! ! D43 D(5,2,17,15) 57.1385 calculate D2E/DX2 analytically ! ! D44 D(5,2,17,18) -122.827 calculate D2E/DX2 analytically ! ! D45 D(7,2,17,15) 179.0777 calculate D2E/DX2 analytically ! ! D46 D(7,2,17,18) -0.8879 calculate D2E/DX2 analytically ! ! D47 D(9,2,17,15) -57.7455 calculate D2E/DX2 analytically ! ! D48 D(9,2,17,18) 122.2889 calculate D2E/DX2 analytically ! ! D49 D(1,3,5,2) 0.0019 calculate D2E/DX2 analytically ! ! D50 D(1,3,5,6) 121.3915 calculate D2E/DX2 analytically ! ! D51 D(1,3,5,20) -122.4409 calculate D2E/DX2 analytically ! ! D52 D(4,3,5,2) -121.3866 calculate D2E/DX2 analytically ! ! D53 D(4,3,5,6) 0.0029 calculate D2E/DX2 analytically ! ! D54 D(4,3,5,20) 116.1705 calculate D2E/DX2 analytically ! ! D55 D(19,3,5,2) 122.4464 calculate D2E/DX2 analytically ! ! D56 D(19,3,5,6) -116.164 calculate D2E/DX2 analytically ! ! D57 D(19,3,5,20) 0.0036 calculate D2E/DX2 analytically ! ! D58 D(1,3,19,21) 106.6451 calculate D2E/DX2 analytically ! ! D59 D(4,3,19,21) -132.2606 calculate D2E/DX2 analytically ! ! D60 D(5,3,19,21) -13.0127 calculate D2E/DX2 analytically ! ! D61 D(2,5,20,21) -106.6503 calculate D2E/DX2 analytically ! ! D62 D(3,5,20,21) 13.0068 calculate D2E/DX2 analytically ! ! D63 D(6,5,20,21) 132.2549 calculate D2E/DX2 analytically ! ! D64 D(2,9,12,1) 0.001 calculate D2E/DX2 analytically ! ! D65 D(2,9,12,13) 120.884 calculate D2E/DX2 analytically ! ! D66 D(2,9,12,14) -120.5846 calculate D2E/DX2 analytically ! ! D67 D(10,9,12,1) -120.8815 calculate D2E/DX2 analytically ! ! D68 D(10,9,12,13) 0.0014 calculate D2E/DX2 analytically ! ! D69 D(10,9,12,14) 118.5329 calculate D2E/DX2 analytically ! ! D70 D(11,9,12,1) 120.5872 calculate D2E/DX2 analytically ! ! D71 D(11,9,12,13) -118.5299 calculate D2E/DX2 analytically ! ! D72 D(11,9,12,14) 0.0016 calculate D2E/DX2 analytically ! ! D73 D(1,15,17,2) -0.0003 calculate D2E/DX2 analytically ! ! D74 D(1,15,17,18) 179.9643 calculate D2E/DX2 analytically ! ! D75 D(16,15,17,2) -179.9642 calculate D2E/DX2 analytically ! ! D76 D(16,15,17,18) 0.0003 calculate D2E/DX2 analytically ! ! D77 D(3,19,21,20) 21.716 calculate D2E/DX2 analytically ! ! D78 D(3,19,21,22) -99.3059 calculate D2E/DX2 analytically ! ! D79 D(3,19,21,23) 139.7362 calculate D2E/DX2 analytically ! ! D80 D(5,20,21,19) -21.7136 calculate D2E/DX2 analytically ! ! D81 D(5,20,21,22) 99.3086 calculate D2E/DX2 analytically ! ! D82 D(5,20,21,23) -139.7333 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.349848 0.626796 0.016261 2 6 0 -0.350058 -1.961891 0.014029 3 6 0 0.817754 0.109986 -0.861195 4 1 0 0.719872 0.520529 -1.873655 5 6 0 0.817644 -1.443759 -0.862510 6 1 0 0.719755 -1.852571 -1.875670 7 1 0 -0.331218 -3.054493 0.047115 8 1 0 -0.330828 1.719336 0.051229 9 6 0 -1.656107 -1.444661 -0.657674 10 1 0 -1.721394 -1.833877 -1.680767 11 1 0 -2.520069 -1.836593 -0.114344 12 6 0 -1.655988 0.110939 -0.656318 13 1 0 -1.721241 0.501949 -1.678729 14 1 0 -2.519877 0.502053 -0.112282 15 6 0 -0.244005 0.000540 1.387138 16 1 0 -0.174095 0.607048 2.285100 17 6 0 -0.244110 -1.338017 1.385983 18 1 0 -0.174301 -1.946084 2.282899 19 8 0 2.106441 0.476413 -0.375350 20 8 0 2.106251 -1.811193 -0.377204 21 6 0 2.725051 -0.667890 0.179000 22 1 0 2.623851 -0.668775 1.274364 23 1 0 3.785827 -0.667744 -0.100336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.588688 0.000000 3 C 1.549295 2.534260 0.000000 4 H 2.174252 3.297045 1.096905 0.000000 5 C 2.534260 1.549293 1.553745 2.211425 0.000000 6 H 3.297076 2.174261 2.211423 2.373101 1.096906 7 H 3.681465 1.093265 3.486988 4.192246 2.177559 8 H 1.093265 3.681465 2.177560 2.499257 3.486987 9 C 2.539967 1.557072 2.928879 3.314491 2.482217 10 H 3.288762 2.183869 3.301147 3.397088 2.696006 11 H 3.285605 2.177413 3.935482 4.375890 3.443022 12 C 1.557072 2.539969 2.482212 2.700811 2.928900 13 H 2.183872 3.288781 2.696014 2.448953 3.301201 14 H 2.177409 3.285588 3.443017 3.687648 3.935489 15 C 1.510861 2.397459 2.488837 3.439798 2.876459 16 H 2.275722 3.433391 3.336167 4.254633 3.885461 17 C 2.397459 1.510862 2.876470 3.874105 2.488820 18 H 3.433391 2.275722 3.885476 4.915349 3.336148 19 O 2.491852 3.483006 1.425142 2.041920 2.363342 20 O 3.482962 2.491832 2.363345 3.098118 1.425145 21 C 3.340314 3.340351 2.307570 3.105877 2.307578 22 H 3.479111 3.479185 2.903286 3.866471 2.903311 23 H 4.335116 4.335140 3.161206 3.735871 3.161205 6 7 8 9 10 6 H 0.000000 7 H 2.499252 0.000000 8 H 4.192277 4.773831 0.000000 9 C 2.700856 2.200821 3.502826 0.000000 10 H 2.448988 2.531416 4.190323 1.096573 0.000000 11 H 3.687680 2.510063 4.179094 1.093274 1.758287 12 C 3.314566 3.502826 2.200822 1.555601 2.199109 13 H 3.397207 4.190344 2.531410 2.199111 2.335827 14 H 4.375958 4.179073 2.510070 2.198464 2.924771 15 C 3.874115 3.337138 2.178635 2.874698 3.867790 16 H 4.915354 4.294199 2.500386 3.881467 4.907174 17 C 3.439794 2.178634 3.337139 2.486291 3.439942 18 H 4.254617 2.500384 4.294200 3.330786 4.256376 19 O 3.098068 4.311375 2.768953 4.234029 4.657668 20 O 2.041931 2.768953 4.311327 3.790560 4.043595 21 C 3.105857 3.879954 3.879893 4.527465 4.958743 22 H 3.866480 3.991269 3.991148 4.759497 5.382510 23 H 3.735829 4.761131 4.761089 5.525293 5.846974 11 12 13 14 15 11 H 0.000000 12 C 2.198466 0.000000 13 H 2.924758 1.096573 0.000000 14 H 2.338646 1.093274 1.758288 0.000000 15 C 3.287852 2.486281 3.439938 2.771167 0.000000 16 H 4.151181 3.330777 4.256366 3.355765 1.085853 17 C 2.771200 2.874694 3.867797 3.287821 1.338558 18 H 3.355799 3.881460 4.907177 4.151143 2.143966 19 O 5.179065 3.790565 4.043587 4.633862 2.976141 20 O 4.633852 4.234022 4.657713 5.179030 3.452388 21 C 5.381747 4.527453 4.958749 5.381717 3.274399 22 H 5.454560 4.759466 5.382488 5.454499 2.947084 23 H 6.413324 5.525288 5.846991 6.413304 4.347267 16 17 18 19 20 16 H 0.000000 17 C 2.143966 0.000000 18 H 2.553133 1.085853 0.000000 19 O 3.506552 3.452469 4.258704 0.000000 20 O 4.258607 2.976059 3.506460 2.287607 0.000000 21 C 3.803442 3.274415 3.803473 1.414006 1.414007 22 H 3.236946 2.947126 3.237023 2.073819 2.073814 23 H 4.795455 4.347276 4.795474 2.050626 2.050635 21 22 23 21 C 0.000000 22 H 1.100029 0.000000 23 H 1.096939 1.799997 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 0.731106 -1.294340 0.107955 2 6 0 0.731140 1.294348 0.107836 3 6 0 -0.440057 -0.776893 -0.764364 4 1 0 -0.346231 -1.186602 -1.777545 5 6 0 -0.440053 0.776853 -0.764410 6 1 0 -0.346276 1.186499 -1.777622 7 1 0 0.712363 2.386921 0.141890 8 1 0 0.712298 -2.386909 0.142108 9 6 0 2.034503 0.777756 -0.569549 10 1 0 2.095640 1.167811 -1.592579 11 1 0 2.900624 1.169302 -0.029387 12 6 0 2.034491 -0.777845 -0.569463 13 1 0 2.095646 -1.168016 -1.592448 14 1 0 2.900591 -1.169344 -0.029234 15 6 0 0.630751 -0.669210 1.479759 16 1 0 0.564502 -1.276456 2.377500 17 6 0 0.630765 0.669347 1.479697 18 1 0 0.564533 1.276677 2.377383 19 8 0 -1.726751 -1.143805 -0.273626 20 8 0 -1.726717 1.143802 -0.273613 21 6 0 -2.343195 0.000004 0.284148 22 1 0 -2.237580 0.000001 1.379095 23 1 0 -3.405088 0.000013 0.009091 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0410152 1.1626816 1.0597006 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.9903834739 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= 225 RedAO= T EigKep= 8.41D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 2 Attempt 2\Endo\lb3714_ex2_endo_product_b3lyp_631g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.602493011 A.U. after 1 cycles NFock= 1 Conv=0.53D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 225 NBasis= 225 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 225 NOA= 41 NOB= 41 NVA= 184 NVB= 184 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 7.58D+01 3.69D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 1.59D+01 8.97D-01. 69 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 1.44D-01 6.46D-02. 69 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 3.75D-04 2.92D-03. 69 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 5.46D-07 1.09D-04. 55 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 4.98D-10 2.45D-06. 6 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 4.79D-13 9.47D-08. 2 vectors produced by pass 7 Test12= 1.05D-14 1.39D-09 XBig12= 4.15D-16 2.33D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 408 with 72 vectors. Isotropic polarizability for W= 0.000000 88.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.14846 -19.14846 -10.27118 -10.23801 -10.23783 Alpha occ. eigenvalues -- -10.19247 -10.19244 -10.18912 -10.18894 -10.18236 Alpha occ. eigenvalues -- -10.18151 -1.07916 -0.98876 -0.86362 -0.75204 Alpha occ. eigenvalues -- -0.75104 -0.74240 -0.63939 -0.61370 -0.59422 Alpha occ. eigenvalues -- -0.59263 -0.52813 -0.49879 -0.49682 -0.48262 Alpha occ. eigenvalues -- -0.46304 -0.43756 -0.42497 -0.40959 -0.39964 Alpha occ. eigenvalues -- -0.39236 -0.38012 -0.37732 -0.34884 -0.34463 Alpha occ. eigenvalues -- -0.32567 -0.30880 -0.30208 -0.26240 -0.25768 Alpha occ. eigenvalues -- -0.23231 Alpha virt. eigenvalues -- 0.01653 0.07618 0.09726 0.11680 0.12598 Alpha virt. eigenvalues -- 0.13929 0.14517 0.14535 0.16164 0.16320 Alpha virt. eigenvalues -- 0.16479 0.18386 0.18532 0.19499 0.20580 Alpha virt. eigenvalues -- 0.21100 0.22345 0.22814 0.23743 0.23951 Alpha virt. eigenvalues -- 0.25606 0.28251 0.31534 0.34348 0.40991 Alpha virt. eigenvalues -- 0.41252 0.47669 0.50452 0.52355 0.53029 Alpha virt. eigenvalues -- 0.53929 0.55577 0.55956 0.58072 0.59376 Alpha virt. eigenvalues -- 0.60287 0.61369 0.63373 0.63719 0.65147 Alpha virt. eigenvalues -- 0.67810 0.68372 0.69700 0.72238 0.74456 Alpha virt. eigenvalues -- 0.78935 0.79157 0.80505 0.80640 0.81950 Alpha virt. eigenvalues -- 0.82979 0.83537 0.83968 0.84307 0.85231 Alpha virt. eigenvalues -- 0.87130 0.87785 0.88197 0.90557 0.91704 Alpha virt. eigenvalues -- 0.93042 0.93923 0.95277 0.95799 0.99802 Alpha virt. eigenvalues -- 1.04394 1.07449 1.09902 1.12512 1.15947 Alpha virt. eigenvalues -- 1.18571 1.20358 1.24453 1.25181 1.28708 Alpha virt. eigenvalues -- 1.36654 1.37521 1.43007 1.45284 1.46486 Alpha virt. eigenvalues -- 1.52169 1.52181 1.61263 1.61896 1.63151 Alpha virt. eigenvalues -- 1.63750 1.64348 1.68291 1.70679 1.71446 Alpha virt. eigenvalues -- 1.74745 1.76993 1.77654 1.79041 1.83582 Alpha virt. eigenvalues -- 1.86622 1.87978 1.89607 1.89937 1.92394 Alpha virt. eigenvalues -- 1.95562 1.96106 1.96212 1.97199 1.97362 Alpha virt. eigenvalues -- 2.00423 2.01762 2.04343 2.04713 2.06656 Alpha virt. eigenvalues -- 2.09431 2.11720 2.12014 2.17460 2.19235 Alpha virt. eigenvalues -- 2.21709 2.23107 2.24030 2.27506 2.29315 Alpha virt. eigenvalues -- 2.31992 2.34470 2.35503 2.35718 2.37539 Alpha virt. eigenvalues -- 2.40450 2.41225 2.44528 2.44856 2.47514 Alpha virt. eigenvalues -- 2.48834 2.48937 2.52983 2.55295 2.55305 Alpha virt. eigenvalues -- 2.58023 2.59799 2.60383 2.62418 2.63495 Alpha virt. eigenvalues -- 2.64537 2.66932 2.71443 2.72969 2.73638 Alpha virt. eigenvalues -- 2.76349 2.77594 2.78016 2.79168 2.80527 Alpha virt. eigenvalues -- 2.83739 2.83792 2.89846 2.91975 2.92612 Alpha virt. eigenvalues -- 2.94271 2.96851 3.01813 3.02578 3.09964 Alpha virt. eigenvalues -- 3.23781 3.24197 3.26786 3.28066 3.32415 Alpha virt. eigenvalues -- 3.36585 3.40750 3.42087 3.43590 3.43805 Alpha virt. eigenvalues -- 3.46298 3.54864 3.68317 4.06980 4.30853 Alpha virt. eigenvalues -- 4.32063 4.40417 4.46228 4.56298 4.61652 Alpha virt. eigenvalues -- 4.71134 4.78724 4.85253 5.18243 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.048922 0.006709 0.340971 -0.063470 -0.049707 0.002702 2 C 0.006709 5.048916 -0.049707 0.002702 0.340973 -0.063469 3 C 0.340971 -0.049707 4.845943 0.376233 0.329725 -0.034667 4 H -0.063470 0.002702 0.376233 0.658281 -0.034666 -0.006521 5 C -0.049707 0.340973 0.329725 -0.034666 4.845947 0.376232 6 H 0.002702 -0.063469 -0.034667 -0.006521 0.376232 0.658283 7 H 0.000027 0.379796 0.005618 -0.000200 -0.036908 -0.004412 8 H 0.379796 0.000027 -0.036909 -0.004412 0.005618 -0.000200 9 C -0.045522 0.328231 -0.015515 0.000629 -0.034679 -0.001054 10 H 0.001110 -0.035406 0.001464 -0.000434 -0.006181 0.006516 11 H 0.001554 -0.025166 0.000255 0.000021 0.003676 -0.000221 12 C 0.328228 -0.045521 -0.034678 -0.001054 -0.015515 0.000629 13 H -0.035405 0.001110 -0.006181 0.006516 0.001464 -0.000434 14 H -0.025167 0.001554 0.003676 -0.000221 0.000255 0.000021 15 C 0.359011 -0.048447 -0.028221 0.005932 -0.028177 0.000918 16 H -0.041205 0.005272 0.002052 -0.000182 0.000113 0.000019 17 C -0.048447 0.359008 -0.028178 0.000918 -0.028222 0.005932 18 H 0.005272 -0.041204 0.000113 0.000019 0.002052 -0.000182 19 O -0.050365 0.000160 0.238323 -0.040463 -0.035064 0.002282 20 O 0.000159 -0.050367 -0.035062 0.002283 0.238321 -0.040463 21 C 0.000200 0.000201 -0.057664 0.006046 -0.057665 0.006045 22 H 0.002628 0.002628 0.001034 -0.000524 0.001036 -0.000524 23 H -0.000425 -0.000425 0.003091 0.000239 0.003091 0.000239 7 8 9 10 11 12 1 C 0.000027 0.379796 -0.045522 0.001110 0.001554 0.328228 2 C 0.379796 0.000027 0.328231 -0.035406 -0.025166 -0.045521 3 C 0.005618 -0.036909 -0.015515 0.001464 0.000255 -0.034678 4 H -0.000200 -0.004412 0.000629 -0.000434 0.000021 -0.001054 5 C -0.036908 0.005618 -0.034679 -0.006181 0.003676 -0.015515 6 H -0.004412 -0.000200 -0.001054 0.006516 -0.000221 0.000629 7 H 0.639442 0.000000 -0.035506 -0.002121 -0.003026 0.005417 8 H 0.000000 0.639441 0.005417 -0.000165 -0.000139 -0.035505 9 C -0.035506 0.005417 5.002836 0.369313 0.375630 0.353450 10 H -0.002121 -0.000165 0.369313 0.641251 -0.037594 -0.032465 11 H -0.003026 -0.000139 0.375630 -0.037594 0.620853 -0.030842 12 C 0.005417 -0.035505 0.353450 -0.032465 -0.030842 5.002840 13 H -0.000165 -0.002121 -0.032465 -0.010266 0.004505 0.369313 14 H -0.000139 -0.003026 -0.030842 0.004505 -0.011500 0.375630 15 C 0.006468 -0.036536 -0.030044 0.001049 0.002201 -0.032250 16 H -0.000142 -0.006249 -0.000059 0.000019 -0.000010 0.002771 17 C -0.036536 0.006468 -0.032249 0.005070 -0.004839 -0.030044 18 H -0.006249 -0.000142 0.002771 -0.000182 0.000564 -0.000059 19 O -0.000067 0.000292 0.000232 0.000001 0.000002 0.002762 20 O 0.000291 -0.000067 0.002763 0.000072 -0.000066 0.000232 21 C -0.000354 -0.000354 -0.000023 -0.000009 0.000002 -0.000023 22 H 0.000095 0.000095 -0.000089 -0.000003 0.000001 -0.000089 23 H -0.000004 -0.000004 0.000014 0.000000 0.000000 0.000014 13 14 15 16 17 18 1 C -0.035405 -0.025167 0.359011 -0.041205 -0.048447 0.005272 2 C 0.001110 0.001554 -0.048447 0.005272 0.359008 -0.041204 3 C -0.006181 0.003676 -0.028221 0.002052 -0.028178 0.000113 4 H 0.006516 -0.000221 0.005932 -0.000182 0.000918 0.000019 5 C 0.001464 0.000255 -0.028177 0.000113 -0.028222 0.002052 6 H -0.000434 0.000021 0.000918 0.000019 0.005932 -0.000182 7 H -0.000165 -0.000139 0.006468 -0.000142 -0.036536 -0.006249 8 H -0.002121 -0.003026 -0.036536 -0.006249 0.006468 -0.000142 9 C -0.032465 -0.030842 -0.030044 -0.000059 -0.032249 0.002771 10 H -0.010266 0.004505 0.001049 0.000019 0.005070 -0.000182 11 H 0.004505 -0.011500 0.002201 -0.000010 -0.004839 0.000564 12 C 0.369313 0.375630 -0.032250 0.002771 -0.030044 -0.000059 13 H 0.641251 -0.037594 0.005070 -0.000182 0.001049 0.000019 14 H -0.037594 0.620854 -0.004839 0.000564 0.002201 -0.000010 15 C 0.005070 -0.004839 4.897303 0.378766 0.656918 -0.045778 16 H -0.000182 0.000564 0.378766 0.624988 -0.045778 -0.007262 17 C 0.001049 0.002201 0.656918 -0.045778 4.897296 0.378766 18 H 0.000019 -0.000010 -0.045778 -0.007262 0.378766 0.624987 19 O 0.000072 -0.000066 0.005528 0.000161 -0.000904 -0.000026 20 O 0.000001 0.000002 -0.000904 -0.000026 0.005529 0.000161 21 C -0.000009 0.000002 0.000882 -0.000091 0.000881 -0.000091 22 H -0.000003 0.000001 0.001415 0.000339 0.001414 0.000339 23 H 0.000000 0.000000 0.000355 -0.000003 0.000355 -0.000003 19 20 21 22 23 1 C -0.050365 0.000159 0.000200 0.002628 -0.000425 2 C 0.000160 -0.050367 0.000201 0.002628 -0.000425 3 C 0.238323 -0.035062 -0.057664 0.001034 0.003091 4 H -0.040463 0.002283 0.006046 -0.000524 0.000239 5 C -0.035064 0.238321 -0.057665 0.001036 0.003091 6 H 0.002282 -0.040463 0.006045 -0.000524 0.000239 7 H -0.000067 0.000291 -0.000354 0.000095 -0.000004 8 H 0.000292 -0.000067 -0.000354 0.000095 -0.000004 9 C 0.000232 0.002763 -0.000023 -0.000089 0.000014 10 H 0.000001 0.000072 -0.000009 -0.000003 0.000000 11 H 0.000002 -0.000066 0.000002 0.000001 0.000000 12 C 0.002762 0.000232 -0.000023 -0.000089 0.000014 13 H 0.000072 0.000001 -0.000009 -0.000003 0.000000 14 H -0.000066 0.000002 0.000002 0.000001 0.000000 15 C 0.005528 -0.000904 0.000882 0.001415 0.000355 16 H 0.000161 -0.000026 -0.000091 0.000339 -0.000003 17 C -0.000904 0.005529 0.000881 0.001414 0.000355 18 H -0.000026 0.000161 -0.000091 0.000339 -0.000003 19 O 8.269494 -0.049109 0.263904 -0.049441 -0.033438 20 O -0.049109 8.269502 0.263903 -0.049443 -0.033437 21 C 0.263904 0.263903 4.519517 0.368769 0.374326 22 H -0.049441 -0.049443 0.368769 0.704827 -0.071397 23 H -0.033438 -0.033437 0.374326 -0.071397 0.660510 Mulliken charges: 1 1 C -0.117575 2 C -0.117573 3 C 0.178283 4 H 0.092328 5 C 0.178282 6 H 0.092328 7 H 0.088675 8 H 0.088675 9 C -0.183242 10 H 0.094455 11 H 0.104139 12 C -0.183242 13 H 0.094455 14 H 0.104139 15 C -0.066618 16 H 0.086124 17 C -0.066609 18 H 0.086124 19 O -0.524271 20 O -0.524273 21 C 0.311606 22 H 0.086889 23 H 0.096901 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.028901 2 C -0.028899 3 C 0.270611 5 C 0.270610 9 C 0.015352 12 C 0.015352 15 C 0.019506 17 C 0.019515 19 O -0.524271 20 O -0.524273 21 C 0.495396 APT charges: 1 1 C 0.046959 2 C 0.046970 3 C 0.431631 4 H -0.068001 5 C 0.431625 6 H -0.068007 7 H -0.040728 8 H -0.040727 9 C 0.088324 10 H -0.041041 11 H -0.039219 12 C 0.088324 13 H -0.041041 14 H -0.039219 15 C -0.037394 16 H 0.013514 17 C -0.037388 18 H 0.013513 19 O -0.686343 20 O -0.686344 21 C 0.831819 22 H -0.089915 23 H -0.077311 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.006233 2 C 0.006242 3 C 0.363630 5 C 0.363618 9 C 0.008064 12 C 0.008064 15 C -0.023880 17 C -0.023875 19 O -0.686343 20 O -0.686344 21 C 0.664593 Electronic spatial extent (au): = 1342.6341 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6821 Y= 0.0000 Z= 0.0854 Tot= 1.6842 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8162 YY= -66.7490 ZZ= -62.2193 XY= 0.0000 XZ= -2.0037 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.8880 YY= -1.8208 ZZ= 2.7088 XY= 0.0000 XZ= -2.0037 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -21.2603 YYY= 0.0002 ZZZ= -1.3465 XYY= 6.8253 XXY= 0.0004 XXZ= 3.2517 XZZ= -5.0515 YZZ= -0.0001 YYZ= 1.5597 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -893.7009 YYYY= -445.9451 ZZZZ= -350.4332 XXXY= -0.0005 XXXZ= -5.8960 YYYX= 0.0007 YYYZ= 0.0006 ZZZX= 2.2557 ZZZY= 0.0000 XXYY= -250.0870 XXZZ= -222.9235 YYZZ= -128.8366 XXYZ= -0.0003 YYXZ= 0.7191 ZZXY= -0.0002 N-N= 6.749903834739D+02 E-N=-2.515275535796D+03 KE= 4.960501313548D+02 Exact polarizability: 92.519 0.000 88.038 -4.592 0.000 85.805 Approx polarizability: 122.969 0.000 143.902 -5.987 0.000 127.401 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -5.7471 -0.0009 0.0004 0.0004 8.9635 9.7648 Low frequencies --- 81.6788 181.9983 221.3626 Diagonal vibrational polarizability: 11.7448417 3.6669667 7.3571781 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 81.6786 181.9932 221.3622 Red. masses -- 4.7961 2.3122 1.8428 Frc consts -- 0.0189 0.0451 0.0532 IR Inten -- 0.0605 6.1258 0.0039 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.03 0.07 -0.03 0.00 -0.02 0.00 0.01 0.04 2 6 0.06 0.03 -0.07 -0.03 0.00 -0.02 0.00 0.01 -0.04 3 6 0.03 0.04 -0.05 0.00 0.00 -0.05 -0.01 -0.04 0.02 4 1 0.18 0.10 -0.05 0.00 -0.02 -0.04 0.03 -0.06 0.03 5 6 -0.03 0.04 0.05 0.00 0.00 -0.05 0.01 -0.04 -0.02 6 1 -0.18 0.10 0.05 0.00 0.02 -0.04 -0.03 -0.06 -0.03 7 1 0.12 0.04 -0.13 -0.03 0.00 -0.02 -0.01 0.01 -0.08 8 1 -0.12 0.04 0.13 -0.03 0.00 -0.02 0.01 0.01 0.08 9 6 0.00 -0.07 -0.11 0.01 0.00 0.05 0.08 0.00 0.13 10 1 -0.10 -0.22 -0.17 0.06 0.00 0.05 0.38 0.17 0.22 11 1 0.05 0.00 -0.25 -0.02 0.00 0.09 -0.01 -0.19 0.42 12 6 0.00 -0.07 0.11 0.01 0.00 0.05 -0.08 0.00 -0.13 13 1 0.10 -0.22 0.17 0.06 0.00 0.05 -0.38 0.17 -0.22 14 1 -0.05 0.00 0.25 -0.02 0.00 0.09 0.01 -0.19 -0.42 15 6 -0.06 0.12 0.03 -0.07 0.00 -0.02 0.03 0.07 0.02 16 1 -0.10 0.17 0.07 -0.10 0.00 -0.02 0.04 0.09 0.04 17 6 0.06 0.12 -0.03 -0.07 0.00 -0.02 -0.03 0.07 -0.02 18 1 0.10 0.17 -0.07 -0.10 0.00 -0.02 -0.04 0.09 -0.04 19 8 -0.04 -0.03 -0.28 -0.02 0.02 -0.07 -0.03 -0.02 -0.05 20 8 0.04 -0.03 0.28 -0.02 -0.02 -0.07 0.03 -0.02 0.05 21 6 0.00 -0.15 0.00 0.19 0.00 0.21 0.00 -0.03 0.00 22 1 0.00 -0.40 0.00 0.63 0.00 0.16 0.00 -0.07 0.00 23 1 0.00 -0.06 0.00 0.09 0.00 0.62 0.00 0.01 0.00 4 5 6 A A A Frequencies -- 223.5750 340.8174 349.3579 Red. masses -- 4.2670 4.5494 2.4978 Frc consts -- 0.1257 0.3114 0.1796 IR Inten -- 6.0005 0.1453 0.9582 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.11 -0.06 0.05 -0.04 -0.03 0.00 -0.07 2 6 -0.02 0.00 0.11 0.06 0.05 0.04 -0.03 0.00 -0.07 3 6 0.00 0.00 0.06 0.06 0.18 -0.05 -0.08 0.01 -0.04 4 1 0.14 0.01 0.07 0.05 0.27 -0.09 -0.12 0.00 -0.04 5 6 0.00 0.00 0.06 -0.06 0.18 0.05 -0.08 -0.01 -0.04 6 1 0.14 -0.01 0.07 -0.05 0.27 0.09 -0.12 0.00 -0.04 7 1 -0.02 0.00 0.12 0.29 0.06 0.03 -0.04 0.00 -0.08 8 1 -0.02 0.00 0.12 -0.29 0.06 -0.03 -0.04 0.00 -0.08 9 6 -0.09 0.00 -0.04 0.04 -0.16 0.04 0.09 0.00 0.13 10 1 -0.21 0.00 -0.04 0.16 -0.12 0.06 0.34 0.00 0.15 11 1 -0.02 0.00 -0.14 0.04 -0.26 0.12 -0.05 0.00 0.35 12 6 -0.09 0.00 -0.04 -0.04 -0.16 -0.04 0.09 0.00 0.13 13 1 -0.21 0.00 -0.04 -0.16 -0.12 -0.06 0.34 0.00 0.15 14 1 -0.02 0.00 -0.14 -0.04 -0.26 -0.12 -0.05 0.00 0.35 15 6 0.20 0.00 0.12 -0.04 0.06 -0.03 0.12 0.00 -0.07 16 1 0.44 0.00 0.14 -0.09 0.03 -0.05 0.37 0.00 -0.05 17 6 0.20 0.00 0.12 0.04 0.06 0.03 0.12 0.00 -0.07 18 1 0.44 0.00 0.14 0.09 0.03 0.05 0.37 0.00 -0.05 19 8 -0.10 0.02 -0.20 0.21 -0.04 0.10 -0.07 0.00 0.01 20 8 -0.10 -0.02 -0.20 -0.21 -0.04 -0.10 -0.07 0.00 0.01 21 6 0.01 0.00 -0.03 0.00 -0.12 0.00 -0.08 0.00 0.01 22 1 0.26 0.00 -0.06 0.00 -0.02 0.00 -0.07 0.00 0.02 23 1 -0.04 0.00 0.20 0.00 -0.32 0.00 -0.08 0.00 0.02 7 8 9 A A A Frequencies -- 408.1499 482.9090 567.7061 Red. masses -- 4.3937 3.6622 4.1668 Frc consts -- 0.4312 0.5032 0.7912 IR Inten -- 0.3880 1.3638 1.0339 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 -0.05 0.05 0.15 0.02 0.01 0.03 -0.05 0.16 2 6 -0.13 -0.05 -0.05 0.15 -0.02 0.01 -0.03 -0.05 -0.16 3 6 0.08 0.06 0.05 -0.03 0.00 0.10 0.09 0.04 0.08 4 1 0.15 0.04 0.06 -0.04 0.04 0.09 0.21 -0.03 0.12 5 6 -0.08 0.06 -0.05 -0.03 0.00 0.10 -0.09 0.04 -0.08 6 1 -0.15 0.04 -0.06 -0.04 -0.04 0.09 -0.21 -0.03 -0.12 7 1 -0.01 -0.05 -0.04 0.22 -0.01 0.01 -0.06 -0.06 0.05 8 1 0.01 -0.05 0.04 0.22 0.01 0.01 0.06 -0.06 -0.05 9 6 -0.09 -0.12 0.01 0.19 -0.01 -0.07 0.04 0.08 -0.05 10 1 -0.04 -0.12 0.02 0.14 0.02 -0.06 0.30 0.09 -0.03 11 1 -0.15 -0.06 0.06 0.18 0.02 -0.08 -0.10 0.07 0.19 12 6 0.09 -0.12 -0.01 0.19 0.01 -0.07 -0.04 0.08 0.05 13 1 0.04 -0.12 -0.02 0.14 -0.02 -0.06 -0.30 0.09 0.03 14 1 0.15 -0.06 -0.06 0.18 -0.02 -0.08 0.10 0.07 -0.19 15 6 0.26 -0.03 0.05 -0.03 0.00 0.00 -0.14 -0.16 0.14 16 1 0.52 0.00 0.09 -0.49 0.00 -0.03 -0.30 -0.03 0.22 17 6 -0.26 -0.03 -0.05 -0.03 0.00 0.00 0.14 -0.16 -0.14 18 1 -0.52 0.00 -0.09 -0.49 0.00 -0.03 0.30 -0.03 -0.22 19 8 0.05 0.10 -0.06 -0.16 0.01 -0.05 0.10 0.07 -0.03 20 8 -0.05 0.10 0.06 -0.16 -0.01 -0.05 -0.10 0.07 0.03 21 6 0.00 0.04 0.00 -0.12 0.00 0.04 0.00 0.00 0.00 22 1 0.00 0.00 0.00 -0.01 0.00 0.03 0.00 -0.01 0.00 23 1 0.00 -0.02 0.00 -0.14 0.00 0.15 0.00 -0.13 0.00 10 11 12 A A A Frequencies -- 640.7492 652.2752 734.2300 Red. masses -- 5.7650 4.1184 1.7777 Frc consts -- 1.3945 1.0324 0.5646 IR Inten -- 1.0390 0.0456 36.6907 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.30 0.00 -0.15 0.07 0.03 -0.01 -0.03 0.01 2 6 -0.02 -0.30 0.00 0.15 0.07 -0.03 -0.01 0.03 0.01 3 6 -0.08 0.05 -0.19 -0.06 0.09 0.06 0.04 0.01 0.05 4 1 -0.07 -0.17 -0.10 0.00 0.05 0.08 0.01 0.05 0.03 5 6 -0.08 -0.05 -0.19 0.06 0.09 -0.06 0.04 -0.01 0.05 6 1 -0.07 0.17 -0.10 0.00 0.05 -0.08 0.01 -0.05 0.03 7 1 -0.06 -0.30 -0.04 0.13 0.06 0.16 -0.02 0.03 0.01 8 1 -0.06 0.30 -0.04 -0.13 0.06 -0.16 -0.02 -0.03 0.01 9 6 0.12 -0.04 -0.07 0.17 0.08 -0.08 0.07 0.01 -0.03 10 1 -0.04 0.03 -0.05 0.11 -0.02 -0.12 -0.03 -0.02 -0.05 11 1 0.09 0.09 -0.11 0.28 -0.01 -0.19 0.10 0.07 -0.11 12 6 0.12 0.04 -0.07 -0.17 0.08 0.08 0.07 -0.01 -0.03 13 1 -0.04 -0.03 -0.05 -0.11 -0.02 0.12 -0.03 0.02 -0.05 14 1 0.09 -0.09 -0.11 -0.28 -0.01 0.19 0.10 -0.07 -0.11 15 6 -0.04 0.01 0.23 0.16 -0.10 0.07 -0.13 0.00 -0.03 16 1 0.22 -0.22 0.10 0.38 -0.09 0.10 0.65 0.03 0.05 17 6 -0.04 -0.01 0.23 -0.16 -0.10 -0.07 -0.13 0.00 -0.03 18 1 0.22 0.22 0.10 -0.38 -0.09 -0.10 0.65 -0.03 0.05 19 8 0.01 -0.01 0.03 -0.04 -0.07 0.03 0.00 0.06 -0.01 20 8 0.01 0.01 0.03 0.04 -0.07 -0.03 0.00 -0.06 -0.01 21 6 0.00 0.00 0.01 0.00 -0.08 0.00 -0.03 0.00 0.03 22 1 -0.02 0.00 0.01 0.00 -0.04 0.00 -0.06 0.00 0.03 23 1 0.00 0.00 -0.01 0.00 0.00 0.00 -0.03 0.00 0.00 13 14 15 A A A Frequencies -- 743.5056 788.6928 811.5002 Red. masses -- 6.5964 2.0860 4.7984 Frc consts -- 2.1485 0.7645 1.8618 IR Inten -- 4.6850 4.7107 6.4227 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.05 -0.02 -0.05 0.09 -0.05 0.06 0.04 0.03 2 6 -0.01 -0.05 -0.02 -0.05 -0.09 -0.05 -0.06 0.04 -0.03 3 6 0.07 0.14 -0.03 0.02 0.07 0.14 -0.03 0.20 0.09 4 1 0.00 0.01 0.02 0.11 0.22 0.09 -0.06 0.23 0.09 5 6 0.07 -0.14 -0.03 0.02 -0.07 0.14 0.03 0.20 -0.09 6 1 0.00 -0.01 0.02 0.11 -0.22 0.09 0.06 0.23 -0.09 7 1 -0.12 -0.06 -0.08 -0.09 -0.09 -0.10 0.21 0.05 0.10 8 1 -0.12 0.06 -0.08 -0.09 0.09 -0.10 -0.21 0.05 -0.10 9 6 -0.06 0.00 0.02 -0.02 -0.02 -0.08 -0.17 -0.05 0.05 10 1 0.00 0.01 0.03 0.32 0.25 0.05 -0.06 0.03 0.09 11 1 -0.09 -0.03 0.08 -0.18 -0.21 0.32 -0.30 0.05 0.18 12 6 -0.06 0.00 0.02 -0.02 0.02 -0.08 0.17 -0.05 -0.05 13 1 0.00 -0.01 0.03 0.32 -0.25 0.05 0.06 0.03 -0.09 14 1 -0.09 0.03 0.08 -0.18 0.21 0.32 0.30 0.05 -0.18 15 6 0.08 0.00 -0.01 -0.02 0.00 0.00 -0.05 -0.04 0.08 16 1 -0.39 -0.03 -0.06 0.03 -0.06 -0.05 -0.18 0.04 0.13 17 6 0.08 0.00 -0.01 -0.02 0.00 0.00 0.05 -0.04 -0.08 18 1 -0.39 0.03 -0.06 0.03 0.06 -0.05 0.18 0.04 -0.13 19 8 0.05 0.38 -0.03 0.02 -0.03 -0.02 -0.18 -0.14 0.04 20 8 0.05 -0.38 -0.03 0.02 0.03 -0.02 0.18 -0.14 -0.04 21 6 -0.14 0.00 0.12 0.04 0.00 -0.03 0.00 -0.03 0.00 22 1 -0.39 0.00 0.18 0.09 0.00 -0.04 0.00 0.03 0.00 23 1 -0.11 0.00 -0.04 0.04 0.00 0.00 0.00 0.30 0.00 16 17 18 A A A Frequencies -- 831.4360 857.5384 862.8949 Red. masses -- 2.2196 2.7238 2.1600 Frc consts -- 0.9040 1.1801 0.9476 IR Inten -- 0.2024 4.2610 9.2293 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.12 -0.02 0.06 0.15 -0.01 -0.11 -0.03 0.00 2 6 0.03 -0.12 -0.02 -0.06 0.15 0.01 -0.11 0.03 0.00 3 6 0.00 0.07 0.07 0.06 -0.01 0.16 -0.02 0.08 0.03 4 1 0.06 0.15 0.05 0.14 -0.23 0.26 0.02 0.17 0.00 5 6 0.00 -0.07 0.07 -0.06 -0.01 -0.16 -0.02 -0.08 0.03 6 1 0.06 -0.15 0.05 -0.14 -0.23 -0.26 0.02 -0.17 0.00 7 1 0.06 -0.12 -0.12 -0.06 0.15 0.00 -0.46 0.03 -0.01 8 1 0.06 0.12 -0.12 0.06 0.15 0.00 -0.46 -0.03 -0.01 9 6 -0.02 -0.08 0.11 0.03 -0.05 -0.01 0.10 0.14 0.00 10 1 -0.36 -0.35 -0.02 0.08 -0.14 -0.04 -0.07 -0.05 -0.09 11 1 0.04 0.24 -0.23 0.09 -0.12 -0.06 0.11 0.34 -0.16 12 6 -0.02 0.08 0.11 -0.03 -0.05 0.01 0.10 -0.14 0.00 13 1 -0.36 0.35 -0.02 -0.08 -0.14 0.04 -0.07 0.05 -0.09 14 1 0.04 -0.24 -0.23 -0.09 -0.12 0.06 0.11 -0.34 -0.16 15 6 0.00 0.01 -0.10 -0.02 -0.04 -0.13 0.04 0.00 0.01 16 1 0.03 -0.03 -0.13 -0.12 -0.30 -0.31 -0.20 0.03 0.01 17 6 0.00 -0.01 -0.10 0.02 -0.04 0.13 0.04 0.00 0.01 18 1 0.03 0.03 -0.13 0.12 -0.30 0.31 -0.20 -0.03 0.01 19 8 0.00 -0.03 -0.01 -0.03 0.01 -0.02 0.02 -0.02 0.00 20 8 0.00 0.03 -0.01 0.03 0.01 0.02 0.02 0.02 0.00 21 6 0.00 0.00 -0.01 0.00 -0.02 0.00 0.02 0.00 -0.02 22 1 0.06 0.00 -0.02 0.00 0.01 0.00 0.06 0.00 -0.03 23 1 0.00 0.00 0.02 0.00 -0.03 0.00 0.02 0.00 0.00 19 20 21 A A A Frequencies -- 912.8617 956.9849 973.8207 Red. masses -- 2.3523 2.3615 1.3530 Frc consts -- 1.1549 1.2742 0.7560 IR Inten -- 12.0902 0.0162 1.0095 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.06 -0.03 -0.02 0.11 0.13 -0.02 0.00 0.02 2 6 0.10 -0.06 0.03 -0.02 -0.11 0.13 0.02 0.00 -0.02 3 6 0.00 0.00 0.13 0.02 -0.05 -0.02 0.00 0.00 0.01 4 1 0.00 -0.17 0.20 0.11 -0.30 0.10 0.00 -0.02 0.02 5 6 0.00 0.00 -0.13 0.02 0.05 -0.02 0.00 0.00 -0.01 6 1 0.00 -0.17 -0.20 0.11 0.30 0.10 0.00 -0.02 -0.02 7 1 0.26 -0.06 0.03 -0.10 -0.12 0.41 0.07 0.00 -0.05 8 1 -0.26 -0.06 -0.03 -0.10 0.12 0.41 -0.07 0.00 0.05 9 6 -0.04 0.02 0.12 0.01 0.07 -0.02 -0.03 0.01 -0.01 10 1 -0.42 0.12 0.13 -0.07 0.30 0.07 0.04 0.03 0.00 11 1 0.10 0.10 -0.16 0.00 0.00 0.06 -0.08 0.02 0.06 12 6 0.04 0.02 -0.12 0.01 -0.07 -0.01 0.03 0.01 0.01 13 1 0.42 0.12 -0.13 -0.07 -0.30 0.07 -0.04 0.03 0.00 14 1 -0.10 0.10 0.16 0.00 0.00 0.06 0.08 0.02 -0.06 15 6 0.00 0.02 0.01 0.01 0.04 -0.15 -0.11 0.00 -0.04 16 1 -0.07 0.09 0.05 0.00 0.04 -0.17 0.68 -0.05 -0.01 17 6 0.00 0.02 -0.01 0.01 -0.04 -0.15 0.11 0.00 0.04 18 1 0.07 0.09 -0.05 0.00 -0.04 -0.17 -0.68 -0.05 0.01 19 8 0.02 0.06 -0.01 -0.01 0.00 0.01 -0.01 0.01 0.00 20 8 -0.02 0.06 0.01 -0.01 0.00 0.01 0.01 0.01 0.00 21 6 0.00 -0.12 0.00 -0.01 0.00 0.01 0.00 -0.02 0.00 22 1 0.00 -0.06 0.00 -0.04 0.00 0.02 0.00 0.00 0.00 23 1 0.00 -0.25 0.00 -0.01 0.00 0.00 0.00 -0.03 0.00 22 23 24 A A A Frequencies -- 994.0346 997.7255 1000.3724 Red. masses -- 3.1179 4.9050 2.1504 Frc consts -- 1.8152 2.8768 1.2679 IR Inten -- 52.4515 9.6628 3.0201 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.05 0.02 0.07 -0.01 -0.02 0.09 0.08 -0.08 2 6 -0.05 -0.05 -0.02 0.07 0.01 -0.02 -0.09 0.08 0.08 3 6 -0.11 0.05 0.00 0.21 0.13 -0.11 -0.01 -0.02 -0.01 4 1 -0.39 0.00 0.00 0.27 0.19 -0.13 -0.12 -0.05 -0.01 5 6 0.11 0.05 0.00 0.21 -0.13 -0.11 0.01 -0.02 0.01 6 1 0.39 0.00 0.00 0.27 -0.19 -0.13 0.12 -0.05 0.01 7 1 -0.18 -0.05 -0.11 -0.17 0.00 -0.13 -0.32 0.07 0.27 8 1 0.18 -0.05 0.11 -0.17 0.00 -0.14 0.32 0.07 -0.27 9 6 0.00 0.01 -0.08 -0.07 0.07 0.02 0.04 -0.05 0.05 10 1 0.24 -0.02 -0.08 -0.07 0.17 0.05 -0.12 -0.13 0.01 11 1 -0.13 0.00 0.13 0.01 -0.11 0.01 0.22 -0.14 -0.17 12 6 0.00 0.01 0.08 -0.07 -0.07 0.02 -0.04 -0.05 -0.05 13 1 -0.24 -0.02 0.08 -0.07 -0.17 0.05 0.12 -0.13 -0.01 14 1 0.13 0.00 -0.13 0.01 0.11 0.01 -0.22 -0.14 0.17 15 6 0.02 0.02 -0.06 -0.01 -0.01 0.02 -0.06 -0.01 0.12 16 1 -0.11 -0.04 -0.10 0.07 -0.04 0.00 0.15 0.17 0.26 17 6 -0.02 0.02 0.06 -0.01 0.01 0.02 0.06 -0.01 -0.12 18 1 0.11 -0.04 0.10 0.07 0.04 0.00 -0.15 0.17 -0.26 19 8 -0.05 0.11 0.04 -0.05 -0.14 -0.01 -0.02 0.03 0.01 20 8 0.05 0.11 -0.04 -0.05 0.14 -0.01 0.02 0.03 -0.01 21 6 0.00 -0.29 0.00 -0.26 0.00 0.20 0.00 -0.07 0.00 22 1 0.00 -0.15 0.00 -0.18 0.00 0.18 0.00 -0.02 0.00 23 1 0.00 -0.37 0.00 -0.28 0.00 0.25 0.00 -0.10 0.00 25 26 27 A A A Frequencies -- 1032.5843 1046.9929 1051.9008 Red. masses -- 3.9000 2.6762 2.4253 Frc consts -- 2.4500 1.7284 1.5812 IR Inten -- 0.7653 7.3175 8.9334 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.21 0.05 0.15 0.00 0.02 0.04 0.04 -0.12 2 6 0.10 0.21 -0.05 0.15 0.00 0.02 0.04 -0.04 -0.12 3 6 -0.10 -0.11 -0.10 -0.13 0.10 -0.02 0.05 -0.11 0.05 4 1 -0.11 -0.27 -0.04 -0.20 0.36 -0.13 -0.02 -0.21 0.09 5 6 0.10 -0.11 0.10 -0.13 -0.10 -0.02 0.05 0.11 0.05 6 1 0.11 -0.27 0.04 -0.20 -0.36 -0.13 -0.02 0.21 0.09 7 1 0.26 0.22 -0.14 0.14 0.00 0.06 0.16 -0.04 -0.12 8 1 -0.26 0.22 0.14 0.14 0.00 0.06 0.16 0.04 -0.12 9 6 -0.14 -0.03 0.01 -0.06 0.13 0.04 -0.05 0.15 0.03 10 1 0.05 0.01 0.04 -0.17 0.36 0.12 -0.06 0.05 -0.02 11 1 -0.24 0.00 0.15 0.06 -0.07 0.00 -0.21 0.45 0.08 12 6 0.14 -0.03 -0.01 -0.05 -0.13 0.04 -0.05 -0.15 0.03 13 1 -0.05 0.01 -0.04 -0.17 -0.36 0.12 -0.06 -0.05 -0.02 14 1 0.24 0.00 -0.15 0.06 0.07 0.00 -0.21 -0.45 0.08 15 6 0.04 -0.09 0.08 -0.03 0.00 -0.01 -0.02 -0.01 0.05 16 1 -0.06 -0.18 0.02 0.13 0.03 0.02 0.04 -0.25 -0.10 17 6 -0.04 -0.09 -0.08 -0.03 0.00 -0.01 -0.02 0.01 0.05 18 1 0.06 -0.18 -0.02 0.13 -0.03 0.02 0.04 0.25 -0.10 19 8 0.04 0.05 -0.01 0.02 0.02 0.00 -0.02 0.02 0.00 20 8 -0.04 0.05 0.01 0.02 -0.02 0.00 -0.02 -0.02 0.00 21 6 0.00 -0.02 0.00 0.05 0.00 -0.06 0.01 0.00 0.00 22 1 0.00 -0.07 0.00 0.13 0.00 -0.07 -0.04 0.00 0.00 23 1 0.00 -0.20 0.00 0.04 0.00 0.00 0.02 0.00 -0.05 28 29 30 A A A Frequencies -- 1105.9701 1109.2684 1136.1914 Red. masses -- 6.0896 1.7925 2.6191 Frc consts -- 4.3886 1.2995 1.9920 IR Inten -- 17.6560 0.0221 155.5094 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.01 -0.02 0.02 0.01 0.11 0.03 0.00 0.00 2 6 0.06 0.01 0.02 -0.02 0.01 -0.11 0.03 0.00 0.00 3 6 0.34 -0.03 -0.17 0.01 0.03 -0.06 0.09 0.05 -0.02 4 1 0.22 -0.26 -0.08 0.01 0.14 -0.10 0.00 -0.22 0.09 5 6 -0.34 -0.03 0.17 -0.01 0.03 0.06 0.09 -0.05 -0.02 6 1 -0.22 -0.26 0.08 -0.01 0.14 0.10 0.00 0.22 0.09 7 1 0.28 0.01 0.14 -0.15 0.02 -0.45 -0.22 0.00 -0.20 8 1 -0.28 0.01 -0.14 0.15 0.02 0.45 -0.22 0.00 -0.20 9 6 0.00 0.02 -0.02 0.05 0.00 0.11 -0.01 0.00 0.01 10 1 0.06 0.07 0.00 -0.25 -0.10 0.05 -0.03 0.02 0.02 11 1 0.00 -0.07 0.04 0.17 0.13 -0.18 0.07 -0.14 -0.03 12 6 0.00 0.02 0.02 -0.05 0.00 -0.11 -0.01 0.00 0.01 13 1 -0.06 0.07 0.00 0.25 -0.10 -0.05 -0.03 -0.02 0.02 14 1 0.00 -0.07 -0.04 -0.17 0.13 0.18 0.07 0.14 -0.03 15 6 0.03 0.01 0.03 -0.01 -0.04 -0.01 -0.01 0.00 0.00 16 1 -0.03 -0.02 0.01 0.01 -0.19 -0.11 0.02 0.04 0.02 17 6 -0.03 0.01 -0.03 0.01 -0.04 0.01 -0.01 0.00 0.00 18 1 0.03 -0.02 -0.01 -0.01 -0.19 0.11 0.02 -0.04 0.02 19 8 -0.17 0.07 0.09 -0.02 0.01 0.02 -0.10 0.05 0.10 20 8 0.17 0.07 -0.09 0.02 0.01 -0.02 -0.10 -0.05 0.10 21 6 0.00 -0.20 0.00 0.00 -0.03 0.00 0.06 0.00 -0.23 22 1 0.00 0.31 0.00 0.00 -0.02 0.00 0.56 0.00 -0.27 23 1 0.00 0.10 0.00 0.00 0.08 0.00 -0.10 0.00 0.35 31 32 33 A A A Frequencies -- 1147.7207 1169.8536 1190.7533 Red. masses -- 1.0390 1.3321 1.8402 Frc consts -- 0.8063 1.0741 1.5373 IR Inten -- 1.8385 12.7302 122.6233 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 -0.04 0.00 0.01 0.05 0.00 -0.02 2 6 0.00 -0.02 0.00 -0.04 0.00 0.01 0.05 0.00 -0.02 3 6 -0.01 0.00 0.00 0.00 -0.01 -0.01 -0.08 -0.02 0.04 4 1 0.05 -0.15 0.07 0.03 0.19 -0.10 0.03 -0.36 0.18 5 6 -0.01 0.00 0.00 0.00 0.01 -0.01 -0.08 0.02 0.04 6 1 0.05 0.15 0.07 0.03 -0.19 -0.10 0.03 0.36 0.18 7 1 0.07 -0.01 -0.30 0.30 0.00 0.17 -0.29 0.01 -0.16 8 1 0.07 0.01 -0.30 0.30 0.00 0.17 -0.29 -0.01 -0.16 9 6 0.01 0.01 0.00 0.01 -0.01 -0.02 -0.01 0.02 0.02 10 1 -0.07 0.13 0.04 0.04 -0.03 -0.03 0.04 -0.06 -0.01 11 1 -0.05 0.09 0.03 -0.16 0.24 0.08 0.12 -0.18 -0.06 12 6 0.01 -0.01 0.00 0.01 0.01 -0.02 -0.01 -0.02 0.02 13 1 -0.07 -0.13 0.04 0.04 0.03 -0.03 0.04 0.06 -0.01 14 1 -0.05 -0.09 0.03 -0.16 -0.24 0.08 0.12 0.18 -0.06 15 6 0.00 0.02 -0.01 0.01 0.01 0.00 -0.01 -0.02 0.00 16 1 -0.02 0.49 0.31 -0.02 0.10 0.06 0.03 -0.09 -0.04 17 6 0.00 -0.02 -0.01 0.01 -0.01 0.00 -0.01 0.02 0.00 18 1 -0.02 -0.49 0.31 -0.02 -0.10 0.06 0.03 0.09 -0.04 19 8 0.01 -0.01 -0.01 0.04 0.01 0.02 0.10 -0.01 -0.04 20 8 0.01 0.01 -0.01 0.04 -0.01 0.02 0.10 0.01 -0.04 21 6 0.00 0.00 0.02 -0.12 0.00 -0.06 -0.14 0.00 0.00 22 1 -0.06 0.00 0.02 0.39 0.00 -0.12 0.28 0.00 -0.05 23 1 0.02 0.00 -0.05 -0.26 0.00 0.44 -0.23 0.00 0.33 34 35 36 A A A Frequencies -- 1205.4602 1216.8794 1254.3253 Red. masses -- 1.2521 1.0653 1.2582 Frc consts -- 1.0720 0.9294 1.1663 IR Inten -- 2.9905 0.1874 0.0905 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.02 0.02 0.00 0.00 0.00 -0.07 0.00 -0.01 2 6 -0.07 0.02 0.02 0.00 0.00 0.00 0.07 0.00 0.01 3 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.02 0.00 0.02 4 1 0.02 0.01 -0.01 0.01 -0.09 0.04 0.10 0.16 -0.03 5 6 0.00 0.02 0.00 0.00 0.00 0.00 -0.02 0.00 -0.02 6 1 0.02 -0.01 -0.01 -0.01 -0.09 -0.04 -0.10 0.16 0.03 7 1 0.21 0.04 -0.29 0.01 0.00 0.04 -0.41 0.00 -0.15 8 1 0.21 -0.04 -0.29 -0.01 0.00 -0.04 0.41 0.00 0.15 9 6 0.05 -0.03 0.01 0.00 0.00 0.00 -0.06 -0.01 -0.04 10 1 -0.30 0.40 0.15 0.00 0.01 0.00 -0.07 0.31 0.08 11 1 0.10 -0.06 -0.05 0.00 -0.01 0.00 0.09 -0.38 -0.01 12 6 0.05 0.03 0.01 0.00 0.00 0.00 0.06 -0.01 0.04 13 1 -0.30 -0.40 0.15 0.00 0.01 0.00 0.07 0.31 -0.08 14 1 0.10 0.06 -0.05 0.00 -0.01 0.00 -0.09 -0.38 0.01 15 6 0.02 -0.04 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 16 1 -0.04 -0.23 -0.14 0.00 0.01 0.00 0.00 -0.03 -0.01 17 6 0.02 0.04 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 18 1 -0.04 0.23 -0.14 0.00 0.01 0.00 0.00 -0.03 0.01 19 8 0.01 0.00 0.00 0.02 0.02 0.03 0.00 0.00 0.01 20 8 0.01 0.00 0.00 -0.02 0.02 -0.03 0.00 0.00 -0.01 21 6 -0.02 0.00 0.00 0.00 -0.03 0.00 0.00 -0.01 0.00 22 1 0.04 0.00 -0.01 0.00 -0.68 0.00 0.00 -0.01 0.00 23 1 -0.03 0.00 0.05 0.00 0.71 0.00 0.00 0.02 0.00 37 38 39 A A A Frequencies -- 1265.1397 1276.5338 1317.4711 Red. masses -- 1.6956 1.3502 1.3853 Frc consts -- 1.5990 1.2963 1.4166 IR Inten -- 1.7095 0.8601 0.3957 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.05 0.10 0.09 0.01 -0.02 0.00 0.01 -0.04 2 6 0.03 0.05 0.10 -0.09 0.01 0.02 0.00 0.01 0.04 3 6 -0.05 0.10 -0.03 -0.01 0.00 0.00 0.03 -0.08 0.07 4 1 0.19 -0.24 0.13 -0.11 -0.03 0.00 -0.01 0.56 -0.20 5 6 -0.05 -0.10 -0.03 0.01 0.00 0.00 -0.03 -0.08 -0.07 6 1 0.19 0.24 0.13 0.11 -0.03 0.00 0.01 0.56 0.20 7 1 0.14 0.06 -0.23 0.40 0.02 -0.25 0.21 0.02 -0.13 8 1 0.14 -0.06 -0.23 -0.40 0.02 0.25 -0.21 0.02 0.13 9 6 -0.01 -0.01 -0.04 0.05 -0.01 -0.06 -0.02 0.03 0.01 10 1 0.15 -0.10 -0.06 -0.17 0.41 0.08 0.14 -0.18 -0.06 11 1 -0.26 0.31 0.14 0.11 -0.19 -0.02 0.02 -0.01 -0.01 12 6 -0.01 0.01 -0.04 -0.05 -0.01 0.06 0.02 0.03 -0.01 13 1 0.15 0.10 -0.06 0.17 0.41 -0.08 -0.14 -0.18 0.06 14 1 -0.26 -0.31 0.14 -0.11 -0.19 0.02 -0.02 -0.01 0.01 15 6 -0.01 -0.04 -0.02 -0.01 -0.01 0.02 0.00 0.00 0.02 16 1 0.04 -0.20 -0.13 0.00 -0.02 0.02 0.00 -0.02 0.01 17 6 -0.01 0.04 -0.02 0.01 -0.01 -0.02 0.00 0.00 -0.02 18 1 0.04 0.20 -0.13 0.00 -0.02 -0.02 0.00 -0.02 -0.01 19 8 0.00 -0.01 0.00 0.00 0.00 -0.01 -0.01 0.02 0.01 20 8 0.00 0.01 0.00 0.00 0.00 0.01 0.01 0.02 -0.01 21 6 0.03 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 22 1 -0.04 0.00 0.01 0.00 0.00 0.00 0.00 -0.20 0.00 23 1 0.05 0.00 -0.07 0.00 0.00 0.00 0.00 -0.04 0.00 40 41 42 A A A Frequencies -- 1334.6952 1348.0801 1350.7895 Red. masses -- 1.3330 1.2357 1.4629 Frc consts -- 1.3991 1.3231 1.5726 IR Inten -- 0.2588 1.9238 0.4041 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.01 -0.03 0.02 0.00 -0.04 0.02 -0.10 2 6 -0.01 -0.02 0.01 -0.03 -0.02 0.00 0.04 0.02 0.10 3 6 0.00 0.03 -0.01 -0.03 -0.02 -0.01 0.05 0.02 0.03 4 1 -0.10 -0.18 0.06 0.50 0.10 -0.01 -0.22 -0.08 0.05 5 6 0.00 0.03 0.01 -0.03 0.02 -0.01 -0.05 0.02 -0.03 6 1 0.10 -0.18 -0.06 0.50 -0.10 -0.01 0.22 -0.08 -0.05 7 1 0.09 -0.01 -0.24 0.24 -0.01 -0.12 -0.18 0.03 -0.44 8 1 -0.09 -0.01 0.24 0.24 0.01 -0.12 0.18 0.03 0.44 9 6 -0.06 0.07 0.03 -0.02 0.07 0.01 0.04 -0.03 -0.02 10 1 0.20 -0.27 -0.09 0.16 -0.16 -0.07 0.02 -0.01 -0.01 11 1 0.21 -0.33 -0.12 0.20 -0.21 -0.12 -0.19 0.32 0.11 12 6 0.06 0.07 -0.03 -0.02 -0.07 0.01 -0.04 -0.03 0.02 13 1 -0.20 -0.27 0.09 0.16 0.16 -0.07 -0.02 -0.01 0.01 14 1 -0.21 -0.33 0.12 0.20 0.21 -0.12 0.19 0.32 -0.11 15 6 0.00 -0.04 -0.04 0.00 0.00 -0.01 0.00 -0.03 0.02 16 1 -0.01 0.25 0.15 0.00 0.00 0.00 0.00 0.12 0.12 17 6 0.00 -0.04 0.04 0.00 0.00 -0.01 0.00 -0.03 -0.02 18 1 0.01 0.25 -0.15 0.00 0.00 0.00 0.00 0.12 -0.12 19 8 0.01 -0.01 -0.01 -0.01 0.02 0.02 0.01 -0.01 -0.02 20 8 -0.01 -0.01 0.01 -0.01 -0.02 0.02 -0.01 -0.01 0.02 21 6 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.10 0.00 0.00 0.00 0.00 0.00 0.10 0.00 23 1 0.00 0.06 0.00 0.02 0.00 -0.02 0.00 0.15 0.00 43 44 45 A A A Frequencies -- 1361.0320 1368.0309 1407.0355 Red. masses -- 1.2706 1.4324 1.4876 Frc consts -- 1.3867 1.5794 1.7352 IR Inten -- 0.0257 2.4172 1.4150 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 -0.02 -0.06 0.00 -0.02 -0.01 0.04 0.11 2 6 -0.02 0.02 0.02 -0.06 0.00 -0.02 -0.01 -0.04 0.11 3 6 -0.05 0.00 -0.02 0.03 0.10 0.01 0.04 -0.06 0.00 4 1 0.54 0.02 0.02 -0.34 -0.30 0.16 -0.41 0.18 -0.14 5 6 0.05 0.00 0.02 0.03 -0.10 0.01 0.04 0.06 0.00 6 1 -0.54 0.02 -0.02 -0.34 0.30 0.16 -0.41 -0.18 -0.14 7 1 0.01 0.02 -0.12 0.40 0.00 0.13 -0.01 -0.03 -0.41 8 1 -0.01 0.02 0.12 0.40 0.00 0.13 -0.01 0.03 -0.41 9 6 0.02 -0.01 -0.01 0.00 0.05 0.01 -0.01 0.05 -0.01 10 1 -0.04 0.03 0.01 0.07 -0.09 -0.04 0.16 -0.20 -0.09 11 1 -0.06 0.09 0.04 0.15 -0.16 -0.08 0.02 -0.07 0.02 12 6 -0.02 -0.02 0.01 0.00 -0.05 0.01 -0.01 -0.05 -0.01 13 1 0.04 0.03 -0.01 0.07 0.09 -0.04 0.16 0.20 -0.09 14 1 0.06 0.09 -0.04 0.15 0.16 -0.08 0.02 0.07 0.02 15 6 0.00 -0.04 -0.06 0.00 0.01 0.00 0.00 -0.01 -0.03 16 1 -0.02 0.31 0.18 -0.01 0.02 0.01 0.00 -0.02 -0.05 17 6 0.00 -0.04 0.06 0.00 -0.01 0.00 0.00 0.01 -0.03 18 1 0.02 0.31 -0.18 -0.01 -0.02 0.01 0.00 0.02 -0.05 19 8 -0.03 0.02 0.03 0.01 -0.02 -0.02 0.01 0.00 -0.01 20 8 0.03 0.02 -0.03 0.01 0.02 -0.02 0.01 0.00 -0.01 21 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 22 1 0.00 -0.17 0.00 0.00 0.00 0.00 -0.03 0.00 0.01 23 1 0.00 -0.21 0.00 0.01 0.00 -0.01 -0.03 0.00 0.05 46 47 48 A A A Frequencies -- 1421.6185 1448.2399 1501.6790 Red. masses -- 1.6470 1.2825 1.0791 Frc consts -- 1.9612 1.5849 1.4337 IR Inten -- 0.6970 9.9218 0.4171 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 -0.09 0.01 0.00 -0.01 -0.01 0.01 0.01 2 6 -0.01 -0.04 0.09 -0.01 0.00 0.01 0.01 0.01 -0.01 3 6 -0.04 0.03 -0.01 -0.05 -0.02 0.01 0.01 0.00 0.00 4 1 0.34 -0.17 0.10 0.20 0.08 -0.01 -0.05 0.02 -0.01 5 6 0.04 0.03 0.01 0.05 -0.02 -0.01 -0.01 0.00 0.00 6 1 -0.34 -0.17 -0.10 -0.20 0.08 0.01 0.05 0.02 0.01 7 1 0.01 -0.04 -0.23 0.04 0.00 0.01 -0.01 0.01 0.01 8 1 -0.01 -0.04 0.23 -0.04 0.00 -0.01 0.01 0.01 -0.01 9 6 -0.01 0.03 0.00 0.00 0.00 0.00 0.04 0.04 -0.02 10 1 0.07 -0.19 -0.07 -0.01 -0.02 -0.01 -0.42 -0.23 -0.13 11 1 0.00 -0.06 0.05 -0.02 0.00 0.03 -0.13 -0.24 0.41 12 6 0.01 0.03 0.00 0.00 0.00 0.00 -0.04 0.04 0.02 13 1 -0.07 -0.19 0.07 0.01 -0.02 0.01 0.42 -0.23 0.13 14 1 0.00 -0.06 -0.05 0.02 0.00 -0.03 0.13 -0.24 -0.41 15 6 -0.01 0.05 0.11 0.00 0.00 0.00 0.00 -0.01 -0.01 16 1 0.01 -0.40 -0.19 0.00 -0.02 -0.01 0.00 0.03 0.01 17 6 0.01 0.05 -0.11 0.00 0.00 0.00 0.00 -0.01 0.01 18 1 -0.01 -0.40 0.19 0.00 -0.02 0.01 0.00 0.03 -0.01 19 8 -0.01 0.00 0.01 0.03 0.01 -0.02 0.00 0.00 0.00 20 8 0.01 0.00 -0.01 -0.03 0.01 0.02 0.00 0.00 0.00 21 6 0.00 0.01 0.00 0.00 -0.12 0.00 0.00 0.00 0.00 22 1 0.00 -0.11 0.00 0.00 0.71 0.00 0.00 -0.02 0.00 23 1 0.00 -0.13 0.00 0.00 0.61 0.00 0.00 -0.01 0.00 49 50 51 A A A Frequencies -- 1520.8826 1565.1948 1690.7334 Red. masses -- 1.0949 1.0959 5.7648 Frc consts -- 1.4921 1.5818 9.7093 IR Inten -- 3.4660 3.6997 1.2448 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 3 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 0.01 0.00 4 1 -0.03 0.01 0.00 0.02 -0.01 0.01 0.05 -0.02 0.02 5 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 -0.01 0.00 6 1 -0.03 -0.01 0.00 0.02 0.01 0.01 0.05 0.02 0.02 7 1 -0.02 -0.01 -0.01 0.00 0.00 0.01 0.02 0.07 -0.28 8 1 -0.02 0.01 -0.01 0.00 0.00 0.01 0.02 -0.07 -0.28 9 6 -0.04 -0.04 0.02 0.00 0.00 0.00 0.01 -0.01 0.00 10 1 0.42 0.24 0.14 -0.01 0.00 0.00 -0.07 0.00 -0.01 11 1 0.12 0.24 -0.41 0.00 0.00 0.00 -0.02 0.00 0.05 12 6 -0.04 0.04 0.02 0.00 0.00 0.00 0.01 0.01 0.00 13 1 0.42 -0.24 0.14 -0.01 0.00 0.00 -0.07 0.00 -0.01 14 1 0.12 -0.24 -0.41 0.00 0.00 0.00 -0.02 0.00 0.05 15 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.46 0.06 16 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.03 -0.12 -0.41 17 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.46 0.06 18 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.03 0.12 -0.41 19 8 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.07 0.00 -0.05 0.00 0.00 0.00 22 1 -0.01 0.00 0.00 -0.70 0.00 0.05 0.04 0.00 0.00 23 1 0.00 0.00 0.01 -0.15 0.00 0.69 0.01 0.00 -0.04 52 53 54 A A A Frequencies -- 3002.5444 3037.1338 3042.5537 Red. masses -- 1.0613 1.0849 1.0682 Frc consts -- 5.6371 5.8962 5.8260 IR Inten -- 106.7842 3.0128 31.0143 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.02 0.05 0.00 0.01 0.02 4 1 0.00 0.01 0.03 0.05 -0.25 -0.62 0.02 -0.08 -0.20 5 6 0.00 0.00 0.00 0.00 0.02 -0.05 0.00 0.01 -0.02 6 1 0.00 -0.01 0.03 -0.05 -0.25 0.62 -0.02 -0.08 0.20 7 1 0.00 0.00 0.00 0.00 0.03 0.00 0.00 0.07 0.00 8 1 0.00 0.00 0.00 0.00 0.03 0.00 0.00 0.07 0.00 9 6 0.00 0.00 0.00 -0.01 -0.01 0.01 0.02 0.02 -0.04 10 1 0.00 0.00 0.00 0.01 0.07 -0.20 -0.03 -0.21 0.58 11 1 0.00 0.00 0.00 0.06 0.02 0.04 -0.20 -0.08 -0.14 12 6 0.00 0.00 0.00 0.01 -0.01 -0.01 -0.02 0.02 0.04 13 1 0.00 0.00 0.00 -0.01 0.07 0.20 0.03 -0.21 -0.58 14 1 0.00 0.00 0.00 -0.06 0.02 -0.04 0.20 -0.08 0.14 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.02 0.00 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.12 0.00 0.92 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.35 0.00 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3050.8684 3056.5340 3062.7312 Red. masses -- 1.0820 1.0724 1.1032 Frc consts -- 5.9335 5.9026 6.0972 IR Inten -- 8.4895 96.6926 87.0461 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 2 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 3 6 0.00 -0.02 -0.04 0.00 -0.01 -0.02 0.00 0.01 0.02 4 1 -0.04 0.22 0.54 -0.02 0.11 0.28 0.02 -0.09 -0.21 5 6 0.00 0.02 -0.04 0.00 0.01 -0.02 0.00 -0.01 0.02 6 1 -0.04 -0.22 0.54 -0.02 -0.11 0.28 0.02 0.09 -0.21 7 1 0.00 0.02 0.00 0.00 0.12 0.00 0.00 -0.06 0.00 8 1 0.00 -0.02 0.00 0.00 -0.12 0.00 0.00 0.06 0.00 9 6 -0.01 -0.01 0.02 0.02 0.02 -0.03 0.00 0.00 0.00 10 1 0.01 0.12 -0.32 -0.02 -0.18 0.49 0.00 0.03 -0.09 11 1 0.11 0.05 0.08 -0.21 -0.09 -0.15 0.05 0.02 0.03 12 6 -0.01 0.01 0.02 0.02 -0.02 -0.03 0.00 0.00 0.00 13 1 0.01 -0.12 -0.32 -0.02 0.18 0.49 0.00 -0.03 -0.09 14 1 0.11 -0.05 0.08 -0.21 0.09 -0.15 0.05 -0.02 0.03 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.01 0.00 0.01 0.02 0.00 0.02 0.07 0.00 0.05 22 1 -0.01 0.00 -0.11 -0.01 0.00 -0.13 -0.02 0.00 -0.30 23 1 -0.18 0.00 -0.05 -0.27 0.00 -0.07 -0.84 0.00 -0.23 58 59 60 A A A Frequencies -- 3092.5404 3096.3072 3097.6420 Red. masses -- 1.0974 1.0891 1.0885 Frc consts -- 6.1836 6.1517 6.1537 IR Inten -- 8.0348 58.6831 7.8343 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.00 0.00 -0.05 0.00 0.00 0.06 0.00 2 6 0.00 -0.03 0.00 0.00 -0.05 0.00 0.00 -0.06 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 4 1 0.00 0.01 0.03 0.00 0.01 0.04 0.00 -0.04 -0.09 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 6 1 0.00 0.01 -0.03 0.00 0.01 -0.04 0.00 0.04 -0.09 7 1 -0.01 0.37 0.01 -0.01 0.59 0.02 -0.01 0.69 0.02 8 1 0.01 0.37 -0.01 0.01 0.59 -0.02 -0.01 -0.69 0.02 9 6 0.04 0.01 0.04 -0.02 -0.01 -0.02 0.00 0.00 0.01 10 1 0.02 0.09 -0.22 -0.01 -0.04 0.09 0.01 0.04 -0.11 11 1 -0.43 -0.19 -0.27 0.29 0.13 0.18 -0.02 -0.01 -0.01 12 6 -0.04 0.01 -0.04 0.02 -0.01 0.02 0.00 0.00 0.01 13 1 -0.02 0.09 0.22 0.01 -0.04 -0.09 0.01 -0.04 -0.11 14 1 0.43 -0.19 0.27 -0.29 0.13 -0.18 -0.02 0.01 -0.01 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 -0.01 0.02 0.00 -0.03 0.03 0.00 0.03 -0.03 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 -0.01 -0.02 0.00 -0.03 -0.03 0.00 -0.03 -0.03 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 -0.01 61 62 63 A A A Frequencies -- 3111.9583 3183.4969 3205.9057 Red. masses -- 1.1011 1.0858 1.1023 Frc consts -- 6.2826 6.4835 6.6751 IR Inten -- 43.6462 6.2325 24.0053 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.08 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 8 1 0.00 -0.08 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 9 6 -0.04 -0.01 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.02 -0.11 0.27 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.50 0.22 0.32 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.04 0.01 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.02 0.11 0.27 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.50 -0.22 0.32 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.03 -0.05 0.00 0.04 -0.05 16 1 0.00 0.00 0.00 -0.04 -0.39 0.58 -0.04 -0.40 0.58 17 6 0.00 0.00 0.00 0.00 0.03 0.05 0.00 -0.04 -0.05 18 1 0.00 0.00 0.00 0.04 -0.39 -0.58 -0.04 0.40 0.58 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 884.237011552.223041703.06706 X 0.99968 0.00000 -0.02534 Y 0.00000 1.00000 0.00000 Z 0.02534 0.00000 0.99968 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09795 0.05580 0.05086 Rotational constants (GHZ): 2.04102 1.16268 1.05970 Zero-point vibrational energy 523374.9 (Joules/Mol) 125.08959 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 117.52 261.85 318.49 321.67 490.36 (Kelvin) 502.65 587.24 694.80 816.80 921.89 938.48 1056.39 1069.74 1134.75 1167.57 1196.25 1233.80 1241.51 1313.40 1376.89 1401.11 1430.19 1435.50 1439.31 1485.66 1506.39 1513.45 1591.24 1595.99 1634.72 1651.31 1683.16 1713.23 1734.39 1750.82 1804.69 1820.25 1836.65 1895.54 1920.33 1939.58 1943.48 1958.22 1968.29 2024.41 2045.39 2083.69 2160.58 2188.21 2251.96 2432.59 4319.99 4369.75 4377.55 4389.51 4397.67 4406.58 4449.47 4454.89 4456.81 4477.41 4580.34 4612.58 Zero-point correction= 0.199343 (Hartree/Particle) Thermal correction to Energy= 0.207489 Thermal correction to Enthalpy= 0.208433 Thermal correction to Gibbs Free Energy= 0.166363 Sum of electronic and zero-point Energies= -500.403150 Sum of electronic and thermal Energies= -500.395004 Sum of electronic and thermal Enthalpies= -500.394060 Sum of electronic and thermal Free Energies= -500.436130 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 130.201 33.929 88.543 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.237 Vibrational 128.424 27.967 18.338 Vibration 1 0.600 1.962 3.850 Vibration 2 0.630 1.864 2.308 Vibration 3 0.648 1.809 1.948 Vibration 4 0.649 1.805 1.930 Vibration 5 0.720 1.594 1.208 Vibration 6 0.727 1.577 1.169 Vibration 7 0.773 1.453 0.933 Vibration 8 0.839 1.288 0.702 Vibration 9 0.924 1.101 0.509 Q Log10(Q) Ln(Q) Total Bot 0.300936D-76 -76.521526 -176.197325 Total V=0 0.147800D+16 15.169673 34.929464 Vib (Bot) 0.745884D-90 -90.127329 -207.525844 Vib (Bot) 1 0.252073D+01 0.401526 0.924548 Vib (Bot) 2 0.110285D+01 0.042518 0.097901 Vib (Bot) 3 0.893064D+00 -0.049118 -0.113097 Vib (Bot) 4 0.883396D+00 -0.053844 -0.123981 Vib (Bot) 5 0.544541D+00 -0.263969 -0.607812 Vib (Bot) 6 0.528330D+00 -0.277094 -0.638033 Vib (Bot) 7 0.434073D+00 -0.362437 -0.834543 Vib (Bot) 8 0.345466D+00 -0.461594 -1.062860 Vib (Bot) 9 0.271715D+00 -0.565887 -1.303003 Vib (V=0) 0.366328D+02 1.563870 3.600944 Vib (V=0) 1 0.306984D+01 0.487116 1.121625 Vib (V=0) 2 0.171090D+01 0.233226 0.537022 Vib (V=0) 3 0.152351D+01 0.182844 0.421014 Vib (V=0) 4 0.151508D+01 0.180436 0.415469 Vib (V=0) 5 0.123927D+01 0.093167 0.214525 Vib (V=0) 6 0.122742D+01 0.088992 0.204911 Vib (V=0) 7 0.116213D+01 0.065256 0.150257 Vib (V=0) 8 0.110774D+01 0.044438 0.102321 Vib (V=0) 9 0.106906D+01 0.029002 0.066779 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.547298D+06 5.738224 13.212748 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001552 0.000025101 -0.000057282 2 6 0.000001595 -0.000024693 -0.000056837 3 6 -0.000053446 -0.000079066 -0.000015210 4 1 -0.000008838 -0.000007724 0.000005275 5 6 -0.000052061 0.000079137 -0.000014032 6 1 -0.000008930 0.000007371 0.000005526 7 1 0.000002349 0.000015502 0.000005137 8 1 0.000002229 -0.000015462 0.000005189 9 6 -0.000011258 -0.000030202 0.000010519 10 1 0.000002973 0.000002366 0.000005592 11 1 0.000010401 0.000002897 -0.000003885 12 6 -0.000011676 0.000030156 0.000010969 13 1 0.000003034 -0.000002445 0.000005476 14 1 0.000010224 -0.000002831 -0.000004097 15 6 0.000002929 -0.000041938 0.000021056 16 1 0.000001157 0.000010376 0.000004592 17 6 0.000000153 0.000041651 0.000021159 18 1 0.000001293 -0.000010271 0.000004495 19 8 0.000042000 -0.000010070 0.000042386 20 8 0.000042447 0.000010199 0.000040396 21 6 -0.000002595 0.000000222 -0.000055605 22 1 0.000010538 0.000000157 -0.000004092 23 1 0.000013931 -0.000000431 0.000023275 ------------------------------------------------------------------- Cartesian Forces: Max 0.000079137 RMS 0.000025713 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000064692 RMS 0.000011166 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00159 0.00352 0.00475 0.01046 0.01356 Eigenvalues --- 0.01917 0.02186 0.02583 0.02722 0.03330 Eigenvalues --- 0.03835 0.03993 0.04031 0.04167 0.04275 Eigenvalues --- 0.04513 0.04921 0.05561 0.05918 0.06277 Eigenvalues --- 0.06713 0.06726 0.07706 0.07988 0.08392 Eigenvalues --- 0.08587 0.08730 0.09482 0.09744 0.10437 Eigenvalues --- 0.10696 0.11002 0.11073 0.11404 0.12301 Eigenvalues --- 0.17020 0.17323 0.19545 0.20258 0.22012 Eigenvalues --- 0.22874 0.23930 0.24514 0.24562 0.26981 Eigenvalues --- 0.27484 0.29648 0.30105 0.31372 0.32164 Eigenvalues --- 0.32832 0.32900 0.33245 0.33487 0.33873 Eigenvalues --- 0.33939 0.33998 0.34213 0.34843 0.35942 Eigenvalues --- 0.36036 0.39912 0.53144 Angle between quadratic step and forces= 65.21 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00015010 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92774 -0.00001 0.00000 -0.00009 -0.00009 2.92765 R2 2.06597 -0.00002 0.00000 -0.00005 -0.00005 2.06592 R3 2.94244 -0.00001 0.00000 -0.00005 -0.00005 2.94239 R4 2.85511 0.00003 0.00000 0.00014 0.00014 2.85525 R5 2.92774 -0.00001 0.00000 -0.00009 -0.00009 2.92765 R6 2.06597 -0.00002 0.00000 -0.00005 -0.00005 2.06592 R7 2.94244 -0.00001 0.00000 -0.00005 -0.00005 2.94239 R8 2.85511 0.00003 0.00000 0.00014 0.00014 2.85525 R9 2.07285 -0.00001 0.00000 -0.00002 -0.00002 2.07283 R10 2.93615 -0.00006 0.00000 -0.00039 -0.00039 2.93576 R11 2.69313 0.00006 0.00000 0.00020 0.00020 2.69333 R12 2.07285 -0.00001 0.00000 -0.00002 -0.00002 2.07283 R13 2.69313 0.00006 0.00000 0.00020 0.00020 2.69333 R14 2.07222 -0.00001 0.00000 -0.00001 -0.00001 2.07221 R15 2.06599 -0.00001 0.00000 -0.00004 -0.00004 2.06595 R16 2.93966 0.00002 0.00000 0.00012 0.00012 2.93978 R17 2.07222 -0.00001 0.00000 -0.00001 -0.00001 2.07221 R18 2.06599 -0.00001 0.00000 -0.00004 -0.00004 2.06595 R19 2.05196 0.00001 0.00000 0.00002 0.00002 2.05199 R20 2.52951 -0.00002 0.00000 -0.00005 -0.00005 2.52946 R21 2.05196 0.00001 0.00000 0.00002 0.00002 2.05199 R22 2.67208 -0.00002 0.00000 -0.00008 -0.00008 2.67201 R23 2.67209 -0.00002 0.00000 -0.00008 -0.00008 2.67201 R24 2.07875 0.00000 0.00000 0.00002 0.00002 2.07878 R25 2.07291 0.00001 0.00000 0.00005 0.00005 2.07296 A1 1.91597 0.00000 0.00000 0.00003 0.00003 1.91600 A2 1.85150 0.00000 0.00000 0.00008 0.00008 1.85158 A3 1.89950 -0.00001 0.00000 -0.00008 -0.00008 1.89943 A4 1.93852 0.00000 0.00000 0.00006 0.00006 1.93858 A5 1.96491 0.00000 0.00000 -0.00007 -0.00007 1.96484 A6 1.88954 0.00000 0.00000 -0.00002 -0.00002 1.88951 A7 1.91597 0.00000 0.00000 0.00002 0.00002 1.91600 A8 1.85150 0.00000 0.00000 0.00007 0.00007 1.85158 A9 1.89949 -0.00001 0.00000 -0.00006 -0.00006 1.89943 A10 1.93852 0.00000 0.00000 0.00006 0.00006 1.93858 A11 1.96491 0.00000 0.00000 -0.00007 -0.00007 1.96484 A12 1.88955 0.00000 0.00000 -0.00003 -0.00003 1.88951 A13 1.90780 -0.00001 0.00000 -0.00001 -0.00001 1.90778 A14 1.91134 0.00001 0.00000 0.00007 0.00007 1.91142 A15 1.98518 0.00000 0.00000 -0.00012 -0.00012 1.98506 A16 1.95356 0.00000 0.00000 -0.00003 -0.00003 1.95353 A17 1.87457 0.00001 0.00000 0.00004 0.00004 1.87461 A18 1.83120 0.00000 0.00000 0.00005 0.00005 1.83125 A19 1.91135 0.00001 0.00000 0.00007 0.00007 1.91142 A20 1.90781 -0.00001 0.00000 -0.00003 -0.00003 1.90778 A21 1.98516 0.00000 0.00000 -0.00010 -0.00010 1.98506 A22 1.95356 0.00000 0.00000 -0.00003 -0.00003 1.95353 A23 1.83120 0.00000 0.00000 0.00005 0.00005 1.83125 A24 1.87458 0.00001 0.00000 0.00003 0.00003 1.87461 A25 1.91189 0.00000 0.00000 0.00000 0.00000 1.91189 A26 1.90644 0.00000 0.00000 0.00001 0.00001 1.90645 A27 1.90894 -0.00001 0.00000 -0.00002 -0.00002 1.90892 A28 1.86438 0.00000 0.00000 0.00003 0.00003 1.86441 A29 1.93452 0.00000 0.00000 -0.00003 -0.00003 1.93448 A30 1.93705 0.00001 0.00000 0.00001 0.00001 1.93707 A31 1.90894 -0.00001 0.00000 -0.00002 -0.00002 1.90892 A32 1.91189 0.00000 0.00000 0.00000 0.00000 1.91189 A33 1.90644 0.00000 0.00000 0.00002 0.00002 1.90645 A34 1.93452 0.00000 0.00000 -0.00004 -0.00004 1.93448 A35 1.93705 0.00001 0.00000 0.00002 0.00002 1.93707 A36 1.86438 0.00000 0.00000 0.00003 0.00003 1.86441 A37 2.12155 0.00000 0.00000 -0.00007 -0.00007 2.12149 A38 1.99733 0.00000 0.00000 -0.00002 -0.00002 1.99730 A39 2.16430 0.00001 0.00000 0.00009 0.00009 2.16440 A40 1.99733 0.00000 0.00000 -0.00002 -0.00002 1.99730 A41 2.12155 0.00000 0.00000 -0.00007 -0.00007 2.12149 A42 2.16430 0.00001 0.00000 0.00009 0.00009 2.16439 A43 1.89777 0.00001 0.00000 0.00006 0.00006 1.89782 A44 1.89777 0.00001 0.00000 0.00005 0.00005 1.89782 A45 1.88459 -0.00002 0.00000 0.00008 0.00008 1.88467 A46 1.92920 0.00000 0.00000 -0.00006 -0.00006 1.92915 A47 1.89982 0.00002 0.00000 0.00015 0.00015 1.89997 A48 1.92920 0.00000 0.00000 -0.00005 -0.00005 1.92915 A49 1.89984 0.00002 0.00000 0.00014 0.00014 1.89997 A50 1.92041 -0.00002 0.00000 -0.00025 -0.00025 1.92016 D1 -1.03311 0.00000 0.00000 -0.00007 -0.00007 -1.03318 D2 3.10407 0.00000 0.00000 -0.00006 -0.00006 3.10400 D3 1.06171 0.00000 0.00000 -0.00011 -0.00011 1.06160 D4 1.06273 0.00000 0.00000 0.00007 0.00007 1.06280 D5 -1.08328 0.00000 0.00000 0.00007 0.00007 -1.08320 D6 -3.12564 0.00000 0.00000 0.00003 0.00003 -3.12560 D7 3.09238 0.00000 0.00000 0.00005 0.00005 3.09243 D8 0.94637 0.00000 0.00000 0.00005 0.00005 0.94642 D9 -1.09599 0.00000 0.00000 0.00001 0.00001 -1.09597 D10 1.08165 -0.00001 0.00000 -0.00011 -0.00011 1.08154 D11 -1.04185 0.00000 0.00000 -0.00004 -0.00004 -1.04190 D12 -3.07835 0.00000 0.00000 -0.00009 -0.00009 -3.07844 D13 -3.12044 0.00000 0.00000 0.00001 0.00001 -3.12043 D14 1.03924 0.00000 0.00000 0.00007 0.00007 1.03932 D15 -0.99725 0.00000 0.00000 0.00003 0.00003 -0.99723 D16 -0.95471 -0.00001 0.00000 -0.00005 -0.00005 -0.95476 D17 -3.07822 0.00000 0.00000 0.00001 0.00001 -3.07820 D18 1.16847 0.00000 0.00000 -0.00003 -0.00003 1.16844 D19 2.14375 0.00000 0.00000 0.00000 0.00000 2.14375 D20 -0.99724 0.00000 0.00000 0.00002 0.00002 -0.99722 D21 0.01550 0.00000 0.00000 0.00007 0.00007 0.01556 D22 -3.12549 0.00000 0.00000 0.00008 0.00008 -3.12540 D23 -2.13434 0.00000 0.00000 0.00005 0.00005 -2.13429 D24 1.00786 0.00001 0.00000 0.00006 0.00006 1.00793 D25 -3.10411 0.00000 0.00000 0.00010 0.00010 -3.10400 D26 1.03306 0.00000 0.00000 0.00011 0.00011 1.03318 D27 -1.06176 0.00000 0.00000 0.00016 0.00016 -1.06160 D28 1.08323 0.00000 0.00000 -0.00003 -0.00003 1.08320 D29 -1.06278 0.00000 0.00000 -0.00002 -0.00002 -1.06280 D30 3.12558 0.00000 0.00000 0.00003 0.00003 3.12560 D31 -0.94642 0.00000 0.00000 0.00000 0.00000 -0.94643 D32 -3.09244 0.00000 0.00000 0.00001 0.00001 -3.09243 D33 1.09592 0.00000 0.00000 0.00006 0.00006 1.09597 D34 1.04183 0.00000 0.00000 0.00007 0.00007 1.04190 D35 3.07833 0.00000 0.00000 0.00011 0.00011 3.07844 D36 -1.08167 0.00001 0.00000 0.00012 0.00012 -1.08154 D37 -1.03927 0.00000 0.00000 -0.00004 -0.00004 -1.03932 D38 0.99722 0.00000 0.00000 0.00000 0.00000 0.99723 D39 3.12041 0.00000 0.00000 0.00001 0.00001 3.12043 D40 3.07818 0.00000 0.00000 0.00002 0.00002 3.07820 D41 -1.16851 0.00000 0.00000 0.00007 0.00007 -1.16844 D42 0.95468 0.00001 0.00000 0.00008 0.00008 0.95476 D43 0.99725 -0.00001 0.00000 -0.00004 -0.00004 0.99722 D44 -2.14374 0.00000 0.00000 -0.00001 -0.00001 -2.14375 D45 3.12549 -0.00001 0.00000 -0.00009 -0.00009 3.12540 D46 -0.01550 0.00000 0.00000 -0.00007 -0.00007 -0.01556 D47 -1.00785 -0.00001 0.00000 -0.00008 -0.00008 -1.00793 D48 2.13434 0.00000 0.00000 -0.00005 -0.00005 2.13429 D49 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D50 2.11868 0.00000 0.00000 -0.00004 -0.00004 2.11864 D51 -2.13700 0.00000 0.00000 0.00001 0.00001 -2.13698 D52 -2.11860 0.00000 0.00000 -0.00005 -0.00005 -2.11864 D53 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 D54 2.02756 0.00000 0.00000 0.00000 0.00000 2.02756 D55 2.13709 0.00000 0.00000 -0.00011 -0.00011 2.13699 D56 -2.02745 0.00000 0.00000 -0.00011 -0.00011 -2.02756 D57 0.00006 0.00000 0.00000 -0.00006 -0.00006 0.00000 D58 1.86131 0.00001 0.00000 0.00050 0.00050 1.86181 D59 -2.30838 0.00001 0.00000 0.00043 0.00043 -2.30795 D60 -0.22711 0.00000 0.00000 0.00045 0.00045 -0.22667 D61 -1.86140 -0.00001 0.00000 -0.00041 -0.00041 -1.86181 D62 0.22701 0.00000 0.00000 -0.00034 -0.00034 0.22667 D63 2.30828 0.00000 0.00000 -0.00034 -0.00034 2.30795 D64 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D65 2.10982 0.00000 0.00000 -0.00006 -0.00006 2.10976 D66 -2.10460 0.00000 0.00000 -0.00003 -0.00003 -2.10463 D67 -2.10978 0.00000 0.00000 0.00002 0.00002 -2.10976 D68 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D69 2.06879 0.00000 0.00000 0.00000 0.00000 2.06879 D70 2.10464 0.00000 0.00000 -0.00001 -0.00001 2.10463 D71 -2.06874 0.00000 0.00000 -0.00005 -0.00005 -2.06879 D72 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D73 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 D74 3.14097 0.00000 0.00000 -0.00002 -0.00002 3.14095 D75 -3.14097 0.00000 0.00000 0.00002 0.00002 -3.14095 D76 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D77 0.37902 -0.00001 0.00000 -0.00069 -0.00069 0.37833 D78 -1.73321 0.00000 0.00000 -0.00064 -0.00064 -1.73386 D79 2.43886 0.00001 0.00000 -0.00040 -0.00040 2.43846 D80 -0.37897 0.00001 0.00000 0.00064 0.00064 -0.37833 D81 1.73326 0.00000 0.00000 0.00060 0.00060 1.73386 D82 -2.43881 -0.00001 0.00000 0.00035 0.00035 -2.43846 Item Value Threshold Converged? Maximum Force 0.000065 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001267 0.001800 YES RMS Displacement 0.000150 0.001200 YES Predicted change in Energy=-5.723846D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.5493 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0933 -DE/DX = 0.0 ! ! R3 R(1,12) 1.5571 -DE/DX = 0.0 ! ! R4 R(1,15) 1.5109 -DE/DX = 0.0 ! ! R5 R(2,5) 1.5493 -DE/DX = 0.0 ! ! R6 R(2,7) 1.0933 -DE/DX = 0.0 ! ! R7 R(2,9) 1.5571 -DE/DX = 0.0 ! ! R8 R(2,17) 1.5109 -DE/DX = 0.0 ! ! R9 R(3,4) 1.0969 -DE/DX = 0.0 ! ! R10 R(3,5) 1.5537 -DE/DX = -0.0001 ! ! R11 R(3,19) 1.4251 -DE/DX = 0.0001 ! ! R12 R(5,6) 1.0969 -DE/DX = 0.0 ! ! R13 R(5,20) 1.4251 -DE/DX = 0.0001 ! ! R14 R(9,10) 1.0966 -DE/DX = 0.0 ! ! R15 R(9,11) 1.0933 -DE/DX = 0.0 ! ! R16 R(9,12) 1.5556 -DE/DX = 0.0 ! ! R17 R(12,13) 1.0966 -DE/DX = 0.0 ! ! R18 R(12,14) 1.0933 -DE/DX = 0.0 ! ! R19 R(15,16) 1.0859 -DE/DX = 0.0 ! ! R20 R(15,17) 1.3386 -DE/DX = 0.0 ! ! R21 R(17,18) 1.0859 -DE/DX = 0.0 ! ! R22 R(19,21) 1.414 -DE/DX = 0.0 ! ! R23 R(20,21) 1.414 -DE/DX = 0.0 ! ! R24 R(21,22) 1.1 -DE/DX = 0.0 ! ! R25 R(21,23) 1.0969 -DE/DX = 0.0 ! ! A1 A(3,1,8) 109.777 -DE/DX = 0.0 ! ! A2 A(3,1,12) 106.0829 -DE/DX = 0.0 ! ! A3 A(3,1,15) 108.8335 -DE/DX = 0.0 ! ! A4 A(8,1,12) 111.0688 -DE/DX = 0.0 ! ! A5 A(8,1,15) 112.5809 -DE/DX = 0.0 ! ! A6 A(12,1,15) 108.2624 -DE/DX = 0.0 ! ! A7 A(5,2,7) 109.7771 -DE/DX = 0.0 ! ! A8 A(5,2,9) 106.0834 -DE/DX = 0.0 ! ! A9 A(5,2,17) 108.8326 -DE/DX = 0.0 ! ! A10 A(7,2,9) 111.0688 -DE/DX = 0.0 ! ! A11 A(7,2,17) 112.5808 -DE/DX = 0.0 ! ! A12 A(9,2,17) 108.263 -DE/DX = 0.0 ! ! A13 A(1,3,4) 109.3087 -DE/DX = 0.0 ! ! A14 A(1,3,5) 109.5119 -DE/DX = 0.0 ! ! A15 A(1,3,19) 113.7426 -DE/DX = 0.0 ! ! A16 A(4,3,5) 111.9308 -DE/DX = 0.0 ! ! A17 A(4,3,19) 107.405 -DE/DX = 0.0 ! ! A18 A(5,3,19) 104.92 -DE/DX = 0.0 ! ! A19 A(2,5,3) 109.5121 -DE/DX = 0.0 ! ! A20 A(2,5,6) 109.3095 -DE/DX = 0.0 ! ! A21 A(2,5,20) 113.7412 -DE/DX = 0.0 ! ! A22 A(3,5,6) 111.9306 -DE/DX = 0.0 ! ! A23 A(3,5,20) 104.92 -DE/DX = 0.0 ! ! A24 A(6,5,20) 107.4056 -DE/DX = 0.0 ! ! A25 A(2,9,10) 109.5432 -DE/DX = 0.0 ! ! A26 A(2,9,11) 109.231 -DE/DX = 0.0 ! ! A27 A(2,9,12) 109.3745 -DE/DX = 0.0 ! ! A28 A(10,9,11) 106.8209 -DE/DX = 0.0 ! ! A29 A(10,9,12) 110.8398 -DE/DX = 0.0 ! ! A30 A(11,9,12) 110.9848 -DE/DX = 0.0 ! ! A31 A(1,12,9) 109.3744 -DE/DX = 0.0 ! ! A32 A(1,12,13) 109.5434 -DE/DX = 0.0 ! ! A33 A(1,12,14) 109.2307 -DE/DX = 0.0 ! ! A34 A(9,12,13) 110.8399 -DE/DX = 0.0 ! ! A35 A(9,12,14) 110.9847 -DE/DX = 0.0 ! ! A36 A(13,12,14) 106.821 -DE/DX = 0.0 ! ! A37 A(1,15,16) 121.5561 -DE/DX = 0.0 ! ! A38 A(1,15,17) 114.4384 -DE/DX = 0.0 ! ! A39 A(16,15,17) 124.0055 -DE/DX = 0.0 ! ! A40 A(2,17,15) 114.4384 -DE/DX = 0.0 ! ! A41 A(2,17,18) 121.5561 -DE/DX = 0.0 ! ! A42 A(15,17,18) 124.0055 -DE/DX = 0.0 ! ! A43 A(3,19,21) 108.734 -DE/DX = 0.0 ! ! A44 A(5,20,21) 108.7343 -DE/DX = 0.0 ! ! A45 A(19,21,20) 107.979 -DE/DX = 0.0 ! ! A46 A(19,21,22) 110.5352 -DE/DX = 0.0 ! ! A47 A(19,21,23) 108.8519 -DE/DX = 0.0 ! ! A48 A(20,21,22) 110.5347 -DE/DX = 0.0 ! ! A49 A(20,21,23) 108.8526 -DE/DX = 0.0 ! ! A50 A(22,21,23) 110.0314 -DE/DX = 0.0 ! ! D1 D(8,1,3,4) -59.193 -DE/DX = 0.0 ! ! D2 D(8,1,3,5) 177.8499 -DE/DX = 0.0 ! ! D3 D(8,1,3,19) 60.8315 -DE/DX = 0.0 ! ! D4 D(12,1,3,4) 60.8899 -DE/DX = 0.0 ! ! D5 D(12,1,3,5) -62.0673 -DE/DX = 0.0 ! ! D6 D(12,1,3,19) -179.0857 -DE/DX = 0.0 ! ! D7 D(15,1,3,4) 177.1803 -DE/DX = 0.0 ! ! D8 D(15,1,3,5) 54.2232 -DE/DX = 0.0 ! ! D9 D(15,1,3,19) -62.7953 -DE/DX = 0.0 ! ! D10 D(3,1,12,9) 61.974 -DE/DX = 0.0 ! ! D11 D(3,1,12,13) -59.6939 -DE/DX = 0.0 ! ! D12 D(3,1,12,14) -176.3765 -DE/DX = 0.0 ! ! D13 D(8,1,12,9) -178.7879 -DE/DX = 0.0 ! ! D14 D(8,1,12,13) 59.5443 -DE/DX = 0.0 ! ! D15 D(8,1,12,14) -57.1384 -DE/DX = 0.0 ! ! D16 D(15,1,12,9) -54.701 -DE/DX = 0.0 ! ! D17 D(15,1,12,13) -176.3689 -DE/DX = 0.0 ! ! D18 D(15,1,12,14) 66.9484 -DE/DX = 0.0 ! ! D19 D(3,1,15,16) 122.8276 -DE/DX = 0.0 ! ! D20 D(3,1,15,17) -57.1374 -DE/DX = 0.0 ! ! D21 D(8,1,15,16) 0.8878 -DE/DX = 0.0 ! ! D22 D(8,1,15,17) -179.0771 -DE/DX = 0.0 ! ! D23 D(12,1,15,16) -122.2887 -DE/DX = 0.0 ! ! D24 D(12,1,15,17) 57.7463 -DE/DX = 0.0 ! ! D25 D(7,2,5,3) -177.8522 -DE/DX = 0.0 ! ! D26 D(7,2,5,6) 59.1902 -DE/DX = 0.0 ! ! D27 D(7,2,5,20) -60.8346 -DE/DX = 0.0 ! ! D28 D(9,2,5,3) 62.0647 -DE/DX = 0.0 ! ! D29 D(9,2,5,6) -60.8929 -DE/DX = 0.0 ! ! D30 D(9,2,5,20) 179.0823 -DE/DX = 0.0 ! ! D31 D(17,2,5,3) -54.2262 -DE/DX = 0.0 ! ! D32 D(17,2,5,6) -177.1837 -DE/DX = 0.0 ! ! D33 D(17,2,5,20) 62.7915 -DE/DX = 0.0 ! ! D34 D(5,2,9,10) 59.6926 -DE/DX = 0.0 ! ! D35 D(5,2,9,11) 176.3751 -DE/DX = 0.0 ! ! D36 D(5,2,9,12) -61.9751 -DE/DX = 0.0 ! ! D37 D(7,2,9,10) -59.546 -DE/DX = 0.0 ! ! D38 D(7,2,9,11) 57.1366 -DE/DX = 0.0 ! ! D39 D(7,2,9,12) 178.7864 -DE/DX = 0.0 ! ! D40 D(17,2,9,10) 176.3669 -DE/DX = 0.0 ! ! D41 D(17,2,9,11) -66.9505 -DE/DX = 0.0 ! ! D42 D(17,2,9,12) 54.6993 -DE/DX = 0.0 ! ! D43 D(5,2,17,15) 57.1385 -DE/DX = 0.0 ! ! D44 D(5,2,17,18) -122.827 -DE/DX = 0.0 ! ! D45 D(7,2,17,15) 179.0777 -DE/DX = 0.0 ! ! D46 D(7,2,17,18) -0.8879 -DE/DX = 0.0 ! ! D47 D(9,2,17,15) -57.7455 -DE/DX = 0.0 ! ! D48 D(9,2,17,18) 122.2889 -DE/DX = 0.0 ! ! D49 D(1,3,5,2) 0.0019 -DE/DX = 0.0 ! ! D50 D(1,3,5,6) 121.3915 -DE/DX = 0.0 ! ! D51 D(1,3,5,20) -122.4409 -DE/DX = 0.0 ! ! D52 D(4,3,5,2) -121.3866 -DE/DX = 0.0 ! ! D53 D(4,3,5,6) 0.0029 -DE/DX = 0.0 ! ! D54 D(4,3,5,20) 116.1705 -DE/DX = 0.0 ! ! D55 D(19,3,5,2) 122.4464 -DE/DX = 0.0 ! ! D56 D(19,3,5,6) -116.164 -DE/DX = 0.0 ! ! D57 D(19,3,5,20) 0.0036 -DE/DX = 0.0 ! ! D58 D(1,3,19,21) 106.6451 -DE/DX = 0.0 ! ! D59 D(4,3,19,21) -132.2606 -DE/DX = 0.0 ! ! D60 D(5,3,19,21) -13.0127 -DE/DX = 0.0 ! ! D61 D(2,5,20,21) -106.6503 -DE/DX = 0.0 ! ! D62 D(3,5,20,21) 13.0068 -DE/DX = 0.0 ! ! D63 D(6,5,20,21) 132.2549 -DE/DX = 0.0 ! ! D64 D(2,9,12,1) 0.001 -DE/DX = 0.0 ! ! D65 D(2,9,12,13) 120.884 -DE/DX = 0.0 ! ! D66 D(2,9,12,14) -120.5846 -DE/DX = 0.0 ! ! D67 D(10,9,12,1) -120.8815 -DE/DX = 0.0 ! ! D68 D(10,9,12,13) 0.0014 -DE/DX = 0.0 ! ! D69 D(10,9,12,14) 118.5329 -DE/DX = 0.0 ! ! D70 D(11,9,12,1) 120.5872 -DE/DX = 0.0 ! ! D71 D(11,9,12,13) -118.5299 -DE/DX = 0.0 ! ! D72 D(11,9,12,14) 0.0016 -DE/DX = 0.0 ! ! D73 D(1,15,17,2) -0.0003 -DE/DX = 0.0 ! ! D74 D(1,15,17,18) 179.9643 -DE/DX = 0.0 ! ! D75 D(16,15,17,2) -179.9642 -DE/DX = 0.0 ! ! D76 D(16,15,17,18) 0.0003 -DE/DX = 0.0 ! ! D77 D(3,19,21,20) 21.716 -DE/DX = 0.0 ! ! D78 D(3,19,21,22) -99.3059 -DE/DX = 0.0 ! ! D79 D(3,19,21,23) 139.7362 -DE/DX = 0.0 ! ! D80 D(5,20,21,19) -21.7136 -DE/DX = 0.0 ! ! D81 D(5,20,21,22) 99.3086 -DE/DX = 0.0 ! ! 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0.00000016,0.00000409,-0.00001393,0.00000043,-0.00002327|||@ WE STILL HAVE JUDGEMENT HERE, THAT WE TEACH BUT BLOODY INSTRUCTIONS, WHICH, BEING TAUGHT, RETURN TO PLAGUE THE INVENTOR. MACBETH ACT I, SCENE VII Job cpu time: 0 days 0 hours 16 minutes 58.0 seconds. File lengths (MBytes): RWF= 133 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 20 14:10:22 2017.