Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6760. 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 02-Nov-2016 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\hp814\Desktop\YR3 Computational Lab\Transition state\E xercise 2\28.10.2016\Endo\TS at the B3LYP.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq rb3lyp/6-31g(d) geom=connectivity gfpri nt integral=grid=ultrafine pop=full ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5,116=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; -------------------- TS at B3LYP for endo -------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.42592 0.00323 -0.52659 H 2.46958 0.00325 -1.62443 H 3.48246 0.00485 -0.18158 C 1.66338 1.15992 0.10324 H 1.82483 2.1863 -0.1812 C 1.16669 0.70703 1.34174 H 0.76573 1.33133 2.12259 C 1.66692 -1.1556 0.10342 H 1.83096 -2.18149 -0.18124 C 1.16878 -0.7041 1.34179 H 0.76958 -1.32951 2.12266 C -1.0529 1.46355 -0.28565 C -0.04995 0.69821 -1.07454 C -0.04822 -0.698 -1.07484 C -1.04873 -1.46628 -0.28585 C -1.99702 -0.66956 0.5605 C -1.99893 0.66405 0.56057 H 0.38281 1.24797 -1.9152 H 0.38602 -1.24641 -1.9156 H -2.68391 -1.26773 1.16413 H -2.68754 1.26019 1.16424 O -1.11593 -2.67831 -0.32242 O -1.12358 2.67538 -0.32222 Add virtual bond connecting atoms C13 and C4 Dist= 4.02D+00. Add virtual bond connecting atoms C14 and C8 Dist= 4.03D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0987 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.1114 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.5219 calculate D2E/DX2 analytically ! ! R4 R(1,8) 1.5218 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.0772 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.4091 calculate D2E/DX2 analytically ! ! R7 R(4,13) 2.1298 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0772 calculate D2E/DX2 analytically ! ! R9 R(6,10) 1.4111 calculate D2E/DX2 analytically ! ! R10 R(8,9) 1.0772 calculate D2E/DX2 analytically ! ! R11 R(8,10) 1.4091 calculate D2E/DX2 analytically ! ! R12 R(8,14) 2.1306 calculate D2E/DX2 analytically ! ! R13 R(10,11) 1.0772 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.488 calculate D2E/DX2 analytically ! ! R15 R(12,17) 1.5001 calculate D2E/DX2 analytically ! ! R16 R(12,23) 1.2144 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.3962 calculate D2E/DX2 analytically ! ! R18 R(13,18) 1.0937 calculate D2E/DX2 analytically ! ! R19 R(14,15) 1.4879 calculate D2E/DX2 analytically ! ! R20 R(14,19) 1.0937 calculate D2E/DX2 analytically ! ! R21 R(15,16) 1.5001 calculate D2E/DX2 analytically ! ! R22 R(15,22) 1.2144 calculate D2E/DX2 analytically ! ! R23 R(16,17) 1.3336 calculate D2E/DX2 analytically ! ! R24 R(16,20) 1.0927 calculate D2E/DX2 analytically ! ! R25 R(17,21) 1.0927 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 105.807 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 115.6852 calculate D2E/DX2 analytically ! ! A3 A(2,1,8) 115.6895 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 110.2876 calculate D2E/DX2 analytically ! ! A5 A(3,1,8) 110.2862 calculate D2E/DX2 analytically ! ! A6 A(4,1,8) 99.0635 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 122.6694 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 107.2218 calculate D2E/DX2 analytically ! ! A9 A(1,4,13) 90.5415 calculate D2E/DX2 analytically ! ! A10 A(5,4,6) 126.2365 calculate D2E/DX2 analytically ! ! A11 A(5,4,13) 100.4345 calculate D2E/DX2 analytically ! ! A12 A(6,4,13) 97.6322 calculate D2E/DX2 analytically ! ! A13 A(4,6,7) 125.596 calculate D2E/DX2 analytically ! ! A14 A(4,6,10) 108.7176 calculate D2E/DX2 analytically ! ! A15 A(7,6,10) 125.4584 calculate D2E/DX2 analytically ! ! A16 A(1,8,9) 122.6735 calculate D2E/DX2 analytically ! ! A17 A(1,8,10) 107.2267 calculate D2E/DX2 analytically ! ! A18 A(1,8,14) 90.5159 calculate D2E/DX2 analytically ! ! A19 A(9,8,10) 126.2439 calculate D2E/DX2 analytically ! ! A20 A(9,8,14) 100.4279 calculate D2E/DX2 analytically ! ! A21 A(10,8,14) 97.6209 calculate D2E/DX2 analytically ! ! A22 A(6,10,8) 108.7179 calculate D2E/DX2 analytically ! ! A23 A(6,10,11) 125.457 calculate D2E/DX2 analytically ! ! A24 A(8,10,11) 125.597 calculate D2E/DX2 analytically ! ! A25 A(13,12,17) 116.7457 calculate D2E/DX2 analytically ! ! A26 A(13,12,23) 122.4471 calculate D2E/DX2 analytically ! ! A27 A(17,12,23) 120.8043 calculate D2E/DX2 analytically ! ! A28 A(4,13,12) 97.9056 calculate D2E/DX2 analytically ! ! A29 A(4,13,14) 102.4688 calculate D2E/DX2 analytically ! ! A30 A(4,13,18) 89.8725 calculate D2E/DX2 analytically ! ! A31 A(12,13,14) 121.018 calculate D2E/DX2 analytically ! ! A32 A(12,13,18) 114.5615 calculate D2E/DX2 analytically ! ! A33 A(14,13,18) 120.1327 calculate D2E/DX2 analytically ! ! A34 A(8,14,13) 102.4541 calculate D2E/DX2 analytically ! ! A35 A(8,14,15) 97.8838 calculate D2E/DX2 analytically ! ! A36 A(8,14,19) 89.8746 calculate D2E/DX2 analytically ! ! A37 A(13,14,15) 121.0251 calculate D2E/DX2 analytically ! ! A38 A(13,14,19) 120.1372 calculate D2E/DX2 analytically ! ! A39 A(15,14,19) 114.5641 calculate D2E/DX2 analytically ! ! A40 A(14,15,16) 116.7451 calculate D2E/DX2 analytically ! ! A41 A(14,15,22) 122.4509 calculate D2E/DX2 analytically ! ! A42 A(16,15,22) 120.801 calculate D2E/DX2 analytically ! ! A43 A(15,16,17) 122.1434 calculate D2E/DX2 analytically ! ! A44 A(15,16,20) 114.7281 calculate D2E/DX2 analytically ! ! A45 A(17,16,20) 123.1267 calculate D2E/DX2 analytically ! ! A46 A(12,17,16) 122.1432 calculate D2E/DX2 analytically ! ! A47 A(12,17,21) 114.7283 calculate D2E/DX2 analytically ! ! A48 A(16,17,21) 123.1268 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -48.3902 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 152.553 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,13) 54.3904 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,5) 71.6128 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,6) -87.4439 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,13) 174.3935 calculate D2E/DX2 analytically ! ! D7 D(8,1,4,5) -172.7111 calculate D2E/DX2 analytically ! ! D8 D(8,1,4,6) 28.2322 calculate D2E/DX2 analytically ! ! D9 D(8,1,4,13) -69.9305 calculate D2E/DX2 analytically ! ! D10 D(2,1,8,9) 48.3517 calculate D2E/DX2 analytically ! ! D11 D(2,1,8,10) -152.5478 calculate D2E/DX2 analytically ! ! D12 D(2,1,8,14) -54.4047 calculate D2E/DX2 analytically ! ! D13 D(3,1,8,9) -71.6533 calculate D2E/DX2 analytically ! ! D14 D(3,1,8,10) 87.4472 calculate D2E/DX2 analytically ! ! D15 D(3,1,8,14) -174.4097 calculate D2E/DX2 analytically ! ! D16 D(4,1,8,9) 172.6695 calculate D2E/DX2 analytically ! ! D17 D(4,1,8,10) -28.2299 calculate D2E/DX2 analytically ! ! D18 D(4,1,8,14) 69.9131 calculate D2E/DX2 analytically ! ! D19 D(1,4,6,7) 166.3366 calculate D2E/DX2 analytically ! ! D20 D(1,4,6,10) -18.9183 calculate D2E/DX2 analytically ! ! D21 D(5,4,6,7) 8.2404 calculate D2E/DX2 analytically ! ! D22 D(5,4,6,10) -177.0144 calculate D2E/DX2 analytically ! ! D23 D(13,4,6,7) -100.7103 calculate D2E/DX2 analytically ! ! D24 D(13,4,6,10) 74.0349 calculate D2E/DX2 analytically ! ! D25 D(1,4,13,12) 162.9244 calculate D2E/DX2 analytically ! ! D26 D(1,4,13,14) 38.6245 calculate D2E/DX2 analytically ! ! D27 D(1,4,13,18) -82.282 calculate D2E/DX2 analytically ! ! D28 D(5,4,13,12) -73.6651 calculate D2E/DX2 analytically ! ! D29 D(5,4,13,14) 162.035 calculate D2E/DX2 analytically ! ! D30 D(5,4,13,18) 41.1284 calculate D2E/DX2 analytically ! ! D31 D(6,4,13,12) 55.4669 calculate D2E/DX2 analytically ! ! D32 D(6,4,13,14) -68.833 calculate D2E/DX2 analytically ! ! D33 D(6,4,13,18) 170.2605 calculate D2E/DX2 analytically ! ! D34 D(4,6,10,8) 0.0058 calculate D2E/DX2 analytically ! ! D35 D(4,6,10,11) -174.7479 calculate D2E/DX2 analytically ! ! D36 D(7,6,10,8) 174.76 calculate D2E/DX2 analytically ! ! D37 D(7,6,10,11) 0.0063 calculate D2E/DX2 analytically ! ! D38 D(1,8,10,6) 18.9102 calculate D2E/DX2 analytically ! ! D39 D(1,8,10,11) -166.3453 calculate D2E/DX2 analytically ! ! D40 D(9,8,10,6) 177.0513 calculate D2E/DX2 analytically ! ! D41 D(9,8,10,11) -8.2042 calculate D2E/DX2 analytically ! ! D42 D(14,8,10,6) -74.013 calculate D2E/DX2 analytically ! ! D43 D(14,8,10,11) 100.7315 calculate D2E/DX2 analytically ! ! D44 D(1,8,14,13) -38.6356 calculate D2E/DX2 analytically ! ! D45 D(1,8,14,15) -162.9305 calculate D2E/DX2 analytically ! ! D46 D(1,8,14,19) 82.2743 calculate D2E/DX2 analytically ! ! D47 D(9,8,14,13) -162.0435 calculate D2E/DX2 analytically ! ! D48 D(9,8,14,15) 73.6615 calculate D2E/DX2 analytically ! ! D49 D(9,8,14,19) -41.1336 calculate D2E/DX2 analytically ! ! D50 D(10,8,14,13) 68.8226 calculate D2E/DX2 analytically ! ! D51 D(10,8,14,15) -55.4724 calculate D2E/DX2 analytically ! ! D52 D(10,8,14,19) -170.2675 calculate D2E/DX2 analytically ! ! D53 D(17,12,13,4) -106.3519 calculate D2E/DX2 analytically ! ! D54 D(17,12,13,14) 3.3938 calculate D2E/DX2 analytically ! ! D55 D(17,12,13,18) 160.1513 calculate D2E/DX2 analytically ! ! D56 D(23,12,13,4) 74.2674 calculate D2E/DX2 analytically ! ! D57 D(23,12,13,14) -175.9869 calculate D2E/DX2 analytically ! ! D58 D(23,12,13,18) -19.2294 calculate D2E/DX2 analytically ! ! D59 D(13,12,17,16) -3.4185 calculate D2E/DX2 analytically ! ! D60 D(13,12,17,21) 177.048 calculate D2E/DX2 analytically ! ! D61 D(23,12,17,16) 175.973 calculate D2E/DX2 analytically ! ! D62 D(23,12,17,21) -3.5605 calculate D2E/DX2 analytically ! ! D63 D(4,13,14,8) 0.0048 calculate D2E/DX2 analytically ! ! D64 D(4,13,14,15) 107.2676 calculate D2E/DX2 analytically ! ! D65 D(4,13,14,19) -97.212 calculate D2E/DX2 analytically ! ! D66 D(12,13,14,8) -107.2923 calculate D2E/DX2 analytically ! ! D67 D(12,13,14,15) -0.0296 calculate D2E/DX2 analytically ! ! D68 D(12,13,14,19) 155.4909 calculate D2E/DX2 analytically ! ! D69 D(18,13,14,8) 97.2268 calculate D2E/DX2 analytically ! ! D70 D(18,13,14,15) -155.5104 calculate D2E/DX2 analytically ! ! D71 D(18,13,14,19) 0.01 calculate D2E/DX2 analytically ! ! D72 D(8,14,15,16) 106.3639 calculate D2E/DX2 analytically ! ! D73 D(8,14,15,22) -74.26 calculate D2E/DX2 analytically ! ! D74 D(13,14,15,16) -3.3514 calculate D2E/DX2 analytically ! ! D75 D(13,14,15,22) 176.0247 calculate D2E/DX2 analytically ! ! D76 D(19,14,15,16) -160.1467 calculate D2E/DX2 analytically ! ! D77 D(19,14,15,22) 19.2293 calculate D2E/DX2 analytically ! ! D78 D(14,15,16,17) 3.4084 calculate D2E/DX2 analytically ! ! D79 D(14,15,16,20) -177.0592 calculate D2E/DX2 analytically ! ! D80 D(22,15,16,17) -175.9786 calculate D2E/DX2 analytically ! ! D81 D(22,15,16,20) 3.5538 calculate D2E/DX2 analytically ! ! D82 D(15,16,17,12) -0.0024 calculate D2E/DX2 analytically ! ! D83 D(15,16,17,21) 179.4917 calculate D2E/DX2 analytically ! ! D84 D(20,16,17,12) -179.4953 calculate D2E/DX2 analytically ! ! D85 D(20,16,17,21) -0.0012 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.425916 0.003234 -0.526592 2 1 0 2.469575 0.003248 -1.624428 3 1 0 3.482457 0.004851 -0.181580 4 6 0 1.663376 1.159917 0.103235 5 1 0 1.824833 2.186301 -0.181204 6 6 0 1.166690 0.707027 1.341737 7 1 0 0.765731 1.331331 2.122590 8 6 0 1.666915 -1.155598 0.103423 9 1 0 1.830963 -2.181491 -0.181235 10 6 0 1.168782 -0.704098 1.341791 11 1 0 0.769582 -1.329510 2.122664 12 6 0 -1.052901 1.463554 -0.285649 13 6 0 -0.049954 0.698207 -1.074544 14 6 0 -0.048222 -0.698003 -1.074835 15 6 0 -1.048725 -1.466277 -0.285849 16 6 0 -1.997019 -0.669562 0.560498 17 6 0 -1.998931 0.664052 0.560567 18 1 0 0.382806 1.247973 -1.915203 19 1 0 0.386022 -1.246412 -1.915598 20 1 0 -2.683907 -1.267729 1.164125 21 1 0 -2.687543 1.260185 1.164240 22 8 0 -1.115927 -2.678307 -0.322415 23 8 0 -1.123584 2.675375 -0.322219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098704 0.000000 3 H 1.111447 1.762879 0.000000 4 C 1.521862 2.229946 2.173558 0.000000 5 H 2.290497 2.695238 2.739789 1.077236 0.000000 6 C 2.360430 3.315260 2.859427 1.409146 2.222780 7 H 3.396796 4.325163 3.801230 2.216516 2.675843 8 C 1.521806 2.229945 2.173491 2.315518 3.357713 9 H 2.290472 2.695128 2.739986 3.357680 4.367796 10 C 2.360415 3.315246 2.859433 2.291985 3.332315 11 H 3.396794 4.325150 3.801283 3.327793 4.333854 12 C 3.780576 4.041369 4.765303 2.760722 2.968943 13 C 2.629291 2.670836 3.708916 2.129751 2.554859 14 C 2.629384 2.670788 3.709124 2.787343 3.553325 15 C 3.780284 4.041006 4.765155 3.795230 4.648614 16 C 4.603995 5.017672 5.570473 4.117593 4.828315 17 C 4.604114 5.017809 5.570542 3.723913 4.181942 18 H 2.766209 2.447140 3.762796 2.392009 2.442674 19 H 2.766247 2.446962 3.763029 3.390832 4.106314 20 H 5.530295 5.995814 6.438511 5.090955 5.836863 21 H 5.530488 5.996034 6.438633 4.479540 4.798901 22 O 4.447134 4.662810 5.325815 4.757906 5.686160 23 O 4.447590 4.663347 5.326077 3.200745 2.992030 6 7 8 9 10 6 C 0.000000 7 H 1.077151 0.000000 8 C 2.291946 3.327760 0.000000 9 H 3.332302 4.333849 1.077218 0.000000 10 C 1.411127 2.216995 1.409093 2.222787 0.000000 11 H 2.216985 2.660844 2.216481 2.675883 1.077155 12 C 2.854348 3.020682 3.795884 4.649078 3.504733 13 C 2.705312 3.359740 2.787802 3.553662 3.048024 14 C 3.047940 3.873531 2.130582 2.555503 2.705775 15 C 3.504333 4.113325 2.760934 2.969020 2.854377 16 C 3.537568 3.751865 3.724186 4.182050 3.260967 17 C 3.260863 3.244770 4.118074 4.828610 3.537874 18 H 3.393340 4.056766 3.391304 4.106705 3.877673 19 H 3.877576 4.805819 2.392777 2.443408 3.393730 20 H 4.331086 4.424225 4.479656 4.798855 3.897750 21 H 3.897769 3.584494 5.091429 5.837151 4.331417 22 O 4.409107 5.059237 3.200655 2.991809 3.447750 23 O 3.447970 3.369430 4.758614 5.686684 4.409616 11 12 13 14 15 11 H 0.000000 12 C 4.113711 0.000000 13 C 3.873682 1.487956 0.000000 14 C 3.360298 2.510881 1.396211 0.000000 15 C 3.020907 2.929834 2.510891 1.487868 0.000000 16 C 3.244992 2.481433 2.887078 2.544196 1.500107 17 C 3.752213 1.500086 2.544261 2.887040 2.481454 18 H 4.805974 2.182470 1.093724 2.163059 3.474367 19 H 4.057288 3.474356 2.163097 1.093711 2.182412 20 H 3.584578 3.495988 3.976714 3.504906 2.194463 21 H 4.424569 2.194446 3.504975 3.976679 3.496009 22 O 3.369393 4.142504 3.619785 2.372285 1.214442 23 O 5.059707 1.214431 2.372313 3.619739 4.142488 16 17 18 19 20 16 C 0.000000 17 C 1.333615 0.000000 18 H 3.933142 3.484691 0.000000 19 H 3.484637 3.933099 2.494387 0.000000 20 H 1.092696 2.136645 5.021528 4.348518 0.000000 21 H 2.136645 1.092695 4.348582 5.021477 2.527917 22 O 2.364512 3.568013 4.494313 2.616182 2.580328 23 O 3.568008 2.364522 2.616159 4.494239 4.493539 21 22 23 21 H 0.000000 22 O 4.493533 0.000000 23 O 2.580366 5.353687 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.425916 -0.003234 -0.526592 2 1 0 -2.469575 -0.003248 -1.624428 3 1 0 -3.482457 -0.004852 -0.181580 4 6 0 -1.663376 -1.159917 0.103235 5 1 0 -1.824833 -2.186301 -0.181204 6 6 0 -1.166690 -0.707027 1.341737 7 1 0 -0.765731 -1.331331 2.122590 8 6 0 -1.666915 1.155598 0.103423 9 1 0 -1.830963 2.181491 -0.181235 10 6 0 -1.168782 0.704098 1.341791 11 1 0 -0.769582 1.329510 2.122664 12 6 0 1.052901 -1.463554 -0.285649 13 6 0 0.049954 -0.698207 -1.074544 14 6 0 0.048222 0.698003 -1.074835 15 6 0 1.048725 1.466277 -0.285849 16 6 0 1.997019 0.669562 0.560498 17 6 0 1.998931 -0.664052 0.560567 18 1 0 -0.382806 -1.247973 -1.915203 19 1 0 -0.386022 1.246412 -1.915598 20 1 0 2.683907 1.267730 1.164125 21 1 0 2.687543 -1.260184 1.164240 22 8 0 1.115926 2.678307 -0.322415 23 8 0 1.123584 -2.675375 -0.322219 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0624038 1.0472970 0.6826147 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -4.584317004088 -0.006112000278 -0.995114478904 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -4.584317004088 -0.006112000278 -0.995114478904 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -4.584317004088 -0.006112000278 -0.995114478904 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -4.584317004088 -0.006112000278 -0.995114478904 0.8000000000D+00 0.1000000000D+01 Atom H2 Shell 5 S 3 bf 16 - 16 -4.666820557319 -0.006138471036 -3.069723857727 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H2 Shell 6 S 1 bf 17 - 17 -4.666820557319 -0.006138471036 -3.069723857727 0.1612777588D+00 0.1000000000D+01 Atom H3 Shell 7 S 3 bf 18 - 18 -6.580890141713 -0.009168040568 -0.343136286345 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H3 Shell 8 S 1 bf 19 - 19 -6.580890141713 -0.009168040568 -0.343136286345 0.1612777588D+00 0.1000000000D+01 Atom C4 Shell 9 S 6 bf 20 - 20 -3.143324852112 -2.191925837974 0.195086062193 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 10 SP 3 bf 21 - 24 -3.143324852112 -2.191925837974 0.195086062193 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 11 SP 1 bf 25 - 28 -3.143324852112 -2.191925837974 0.195086062193 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 12 D 1 bf 29 - 34 -3.143324852112 -2.191925837974 0.195086062193 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 13 S 3 bf 35 - 35 -3.448434021295 -4.131510559114 -0.342425749319 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 14 S 1 bf 36 - 36 -3.448434021295 -4.131510559114 -0.342425749319 0.1612777588D+00 0.1000000000D+01 Atom C6 Shell 15 S 6 bf 37 - 37 -2.204724489446 -1.336087603641 2.535515657224 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 16 SP 3 bf 38 - 41 -2.204724489446 -1.336087603641 2.535515657224 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 17 SP 1 bf 42 - 45 -2.204724489446 -1.336087603641 2.535515657224 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 18 D 1 bf 46 - 51 -2.204724489446 -1.336087603641 2.535515657224 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 19 S 3 bf 52 - 52 -1.447021580266 -2.515851053291 4.011113977266 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 20 S 1 bf 53 - 53 -1.447021580266 -2.515851053291 4.011113977266 0.1612777588D+00 0.1000000000D+01 Atom C8 Shell 21 S 6 bf 54 - 54 -3.150013366825 2.183763367432 0.195441330706 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C8 Shell 22 SP 3 bf 55 - 58 -3.150013366825 2.183763367432 0.195441330706 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C8 Shell 23 SP 1 bf 59 - 62 -3.150013366825 2.183763367432 0.195441330706 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C8 Shell 24 D 1 bf 63 - 68 -3.150013366825 2.183763367432 0.195441330706 0.8000000000D+00 0.1000000000D+01 Atom H9 Shell 25 S 3 bf 69 - 69 -3.460019502363 4.122420124246 -0.342484330829 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 26 S 1 bf 70 - 70 -3.460019502363 4.122420124246 -0.342484330829 0.1612777588D+00 0.1000000000D+01 Atom C10 Shell 27 S 6 bf 71 - 71 -2.208678268165 1.330552184928 2.535617702435 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C10 Shell 28 SP 3 bf 72 - 75 -2.208678268165 1.330552184928 2.535617702435 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C10 Shell 29 SP 1 bf 76 - 79 -2.208678268165 1.330552184928 2.535617702435 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 30 D 1 bf 80 - 85 -2.208678268165 1.330552184928 2.535617702435 0.8000000000D+00 0.1000000000D+01 Atom H11 Shell 31 S 3 bf 86 - 86 -1.454299804952 2.512409718575 4.011253817000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 32 S 1 bf 87 - 87 -1.454299804952 2.512409718575 4.011253817000 0.1612777588D+00 0.1000000000D+01 Atom C12 Shell 33 S 6 bf 88 - 88 1.989694880430 -2.765715703907 -0.539798195268 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C12 Shell 34 SP 3 bf 89 - 92 1.989694880430 -2.765715703907 -0.539798195268 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C12 Shell 35 SP 1 bf 93 - 96 1.989694880430 -2.765715703907 -0.539798195268 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 36 D 1 bf 97 - 102 1.989694880430 -2.765715703907 -0.539798195268 0.8000000000D+00 0.1000000000D+01 Atom C13 Shell 37 S 6 bf 103 - 103 0.094399468824 -1.319419812503 -2.030593692871 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C13 Shell 38 SP 3 bf 104 - 107 0.094399468824 -1.319419812503 -2.030593692871 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C13 Shell 39 SP 1 bf 108 - 111 0.094399468824 -1.319419812503 -2.030593692871 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 40 D 1 bf 112 - 117 0.094399468824 -1.319419812503 -2.030593692871 0.8000000000D+00 0.1000000000D+01 Atom C14 Shell 41 S 6 bf 118 - 118 0.091125996499 1.319034710915 -2.031143603176 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C14 Shell 42 SP 3 bf 119 - 122 0.091125996499 1.319034710915 -2.031143603176 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C14 Shell 43 SP 1 bf 123 - 126 0.091125996499 1.319034710915 -2.031143603176 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C14 Shell 44 D 1 bf 127 - 132 0.091125996499 1.319034710915 -2.031143603176 0.8000000000D+00 0.1000000000D+01 Atom C15 Shell 45 S 6 bf 133 - 133 1.981802404844 2.770862500335 -0.540176140495 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 46 SP 3 bf 134 - 137 1.981802404844 2.770862500335 -0.540176140495 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 47 SP 1 bf 138 - 141 1.981802404844 2.770862500335 -0.540176140495 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 48 D 1 bf 142 - 147 1.981802404844 2.770862500335 -0.540176140495 0.8000000000D+00 0.1000000000D+01 Atom C16 Shell 49 S 6 bf 148 - 148 3.773818624594 1.265289661327 1.059187902895 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C16 Shell 50 SP 3 bf 149 - 152 3.773818624594 1.265289661327 1.059187902895 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C16 Shell 51 SP 1 bf 153 - 156 3.773818624594 1.265289661327 1.059187902895 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 52 D 1 bf 157 - 162 3.773818624594 1.265289661327 1.059187902895 0.8000000000D+00 0.1000000000D+01 Atom C17 Shell 53 S 6 bf 163 - 163 3.777432226702 -1.254875565016 1.059318293998 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C17 Shell 54 SP 3 bf 164 - 167 3.777432226702 -1.254875565016 1.059318293998 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C17 Shell 55 SP 1 bf 168 - 171 3.777432226702 -1.254875565016 1.059318293998 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 56 D 1 bf 172 - 177 3.777432226702 -1.254875565016 1.059318293998 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 57 S 3 bf 178 - 178 -0.723398228692 -2.358327134319 -3.619208974016 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 58 S 1 bf 179 - 179 -0.723398228692 -2.358327134319 -3.619208974016 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 59 S 3 bf 180 - 180 -0.729476421648 2.355377384584 -3.619955415839 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 60 S 1 bf 181 - 181 -0.729476421648 2.355377384584 -3.619955415839 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 61 S 3 bf 182 - 182 5.071848628631 2.395661702640 2.199877619310 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 62 S 1 bf 183 - 183 5.071848628631 2.395661702640 2.199877619310 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 63 S 3 bf 184 - 184 5.078720517769 -2.381403443633 2.200094937815 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 64 S 1 bf 185 - 185 5.078720517769 -2.381403443633 2.200094937815 0.1612777588D+00 0.1000000000D+01 Atom O22 Shell 65 S 6 bf 186 - 186 2.108795375323 5.061267287638 -0.609275866270 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O22 Shell 66 SP 3 bf 187 - 190 2.108795375323 5.061267287638 -0.609275866270 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O22 Shell 67 SP 1 bf 191 - 194 2.108795375323 5.061267287638 -0.609275866270 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O22 Shell 68 D 1 bf 195 - 200 2.108795375323 5.061267287638 -0.609275866270 0.8000000000D+00 0.1000000000D+01 Atom O23 Shell 69 S 6 bf 201 - 201 2.123266797715 -5.055725492362 -0.608905479948 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O23 Shell 70 SP 3 bf 202 - 205 2.123266797715 -5.055725492362 -0.608905479948 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O23 Shell 71 SP 1 bf 206 - 209 2.123266797715 -5.055725492362 -0.608905479948 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O23 Shell 72 D 1 bf 210 - 215 2.123266797715 -5.055725492362 -0.608905479948 0.8000000000D+00 0.1000000000D+01 There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 784.5651988020 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= 215 RedAO= T EigKep= 5.75D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 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) = -575.523292844 A.U. after 15 cycles NFock= 15 Conv=0.49D-08 -V/T= 2.0091 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 46 NBE= 46 NFC= 0 NFV= 0 NROrb= 215 NOA= 46 NOB= 46 NVA= 169 NVB= 169 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.08D-14 1.39D-09 XBig12= 2.36D-01 1.39D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.08D-14 1.39D-09 XBig12= 5.29D-02 3.22D-02. 66 vectors produced by pass 2 Test12= 1.08D-14 1.39D-09 XBig12= 3.42D-04 2.14D-03. 66 vectors produced by pass 3 Test12= 1.08D-14 1.39D-09 XBig12= 6.91D-07 1.25D-04. 66 vectors produced by pass 4 Test12= 1.08D-14 1.39D-09 XBig12= 8.16D-10 3.38D-06. 64 vectors produced by pass 5 Test12= 1.08D-14 1.39D-09 XBig12= 7.03D-13 1.05D-07. 6 vectors produced by pass 6 Test12= 1.08D-14 1.39D-09 XBig12= 5.34D-16 2.41D-09. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 400 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.13277 -19.13272 -10.27514 -10.27510 -10.22605 Alpha occ. eigenvalues -- -10.22603 -10.21495 -10.21471 -10.21383 -10.20534 Alpha occ. eigenvalues -- -10.20479 -10.20422 -10.20372 -1.03889 -1.03701 Alpha occ. eigenvalues -- -0.88743 -0.83111 -0.77013 -0.72950 -0.72640 Alpha occ. eigenvalues -- -0.67976 -0.62082 -0.58476 -0.57880 -0.55117 Alpha occ. eigenvalues -- -0.53742 -0.49331 -0.48102 -0.46583 -0.46525 Alpha occ. eigenvalues -- -0.44854 -0.41758 -0.40912 -0.40889 -0.40015 Alpha occ. eigenvalues -- -0.39688 -0.39475 -0.39050 -0.38054 -0.36904 Alpha occ. eigenvalues -- -0.32907 -0.28958 -0.25763 -0.25424 -0.24482 Alpha occ. eigenvalues -- -0.24005 Alpha virt. eigenvalues -- -0.08536 -0.03703 -0.01377 0.04613 0.06770 Alpha virt. eigenvalues -- 0.07888 0.11062 0.12119 0.13362 0.13493 Alpha virt. eigenvalues -- 0.15415 0.15502 0.16404 0.17538 0.17764 Alpha virt. eigenvalues -- 0.19255 0.19306 0.21081 0.21742 0.25603 Alpha virt. eigenvalues -- 0.27251 0.29694 0.31688 0.33514 0.35181 Alpha virt. eigenvalues -- 0.36371 0.38195 0.44502 0.45077 0.48127 Alpha virt. eigenvalues -- 0.48247 0.50958 0.51845 0.52338 0.54321 Alpha virt. eigenvalues -- 0.55734 0.56204 0.57238 0.58363 0.60960 Alpha virt. eigenvalues -- 0.62044 0.62885 0.65997 0.66357 0.66860 Alpha virt. eigenvalues -- 0.67895 0.68823 0.73079 0.73824 0.74801 Alpha virt. eigenvalues -- 0.75817 0.77394 0.80068 0.80770 0.81785 Alpha virt. eigenvalues -- 0.82185 0.82712 0.83029 0.83928 0.84699 Alpha virt. eigenvalues -- 0.86285 0.87254 0.88610 0.89269 0.91800 Alpha virt. eigenvalues -- 0.92099 0.93447 0.95925 0.96489 0.98279 Alpha virt. eigenvalues -- 0.99105 1.02985 1.03835 1.05780 1.09555 Alpha virt. eigenvalues -- 1.10288 1.12278 1.15087 1.19436 1.22282 Alpha virt. eigenvalues -- 1.23256 1.25573 1.27144 1.28569 1.36293 Alpha virt. eigenvalues -- 1.39289 1.40494 1.42493 1.42719 1.44259 Alpha virt. eigenvalues -- 1.45123 1.46783 1.49264 1.52291 1.55814 Alpha virt. eigenvalues -- 1.56154 1.65322 1.66111 1.69029 1.69474 Alpha virt. eigenvalues -- 1.76977 1.78443 1.79591 1.83318 1.83919 Alpha virt. eigenvalues -- 1.85454 1.85887 1.89821 1.91563 1.91961 Alpha virt. eigenvalues -- 1.92653 1.93466 1.94704 1.98273 2.00371 Alpha virt. eigenvalues -- 2.02564 2.05834 2.06636 2.08718 2.08828 Alpha virt. eigenvalues -- 2.11758 2.12600 2.15276 2.20561 2.21500 Alpha virt. eigenvalues -- 2.23475 2.23929 2.26824 2.27330 2.31522 Alpha virt. eigenvalues -- 2.32072 2.34316 2.36878 2.41418 2.45152 Alpha virt. eigenvalues -- 2.47342 2.52450 2.57649 2.58258 2.60726 Alpha virt. eigenvalues -- 2.63072 2.63950 2.64380 2.65399 2.67883 Alpha virt. eigenvalues -- 2.68534 2.71603 2.79356 2.84767 2.90597 Alpha virt. eigenvalues -- 2.96416 2.97557 2.98910 3.04775 3.18899 Alpha virt. eigenvalues -- 3.26607 4.02198 4.07223 4.10365 4.20499 Alpha virt. eigenvalues -- 4.26769 4.31544 4.36268 4.41418 4.52833 Alpha virt. eigenvalues -- 4.59364 4.63096 4.69389 4.94646 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.13277 -19.13272 -10.27514 -10.27510 -10.22605 1 1 C 1S 0.00001 0.00001 -0.00002 -0.00002 0.00424 2 2S 0.00004 0.00005 -0.00010 -0.00015 0.00013 3 2PX -0.00001 -0.00001 0.00004 0.00006 0.00004 4 2PY 0.00002 -0.00002 -0.00007 0.00005 -0.00029 5 2PZ -0.00002 -0.00002 0.00001 0.00002 -0.00001 6 3S -0.00049 -0.00052 0.00108 0.00154 0.00232 7 3PX -0.00024 -0.00025 0.00039 0.00056 0.00060 8 3PY 0.00001 -0.00001 -0.00005 0.00003 -0.00270 9 3PZ -0.00011 -0.00012 0.00053 0.00075 0.00057 10 4XX 0.00000 0.00000 0.00002 0.00004 -0.00006 11 4YY 0.00001 0.00001 0.00000 0.00000 -0.00017 12 4ZZ 0.00000 0.00000 0.00001 0.00001 -0.00009 13 4XY 0.00000 0.00000 -0.00003 0.00002 0.00007 14 4XZ -0.00002 -0.00002 0.00003 0.00004 -0.00003 15 4YZ 0.00000 0.00000 -0.00003 0.00002 0.00010 16 2 H 1S 0.00003 0.00003 -0.00003 -0.00004 -0.00006 17 2S -0.00004 -0.00004 0.00023 0.00033 0.00004 18 3 H 1S 0.00000 0.00000 -0.00005 -0.00007 -0.00011 19 2S -0.00003 -0.00003 0.00003 0.00004 0.00004 20 4 C 1S -0.00004 0.00000 -0.00002 0.00006 0.87502 21 2S -0.00020 0.00001 0.00015 0.00009 0.04518 22 2PX 0.00000 -0.00002 -0.00017 0.00005 0.00029 23 2PY -0.00002 -0.00002 0.00004 0.00006 0.00062 24 2PZ -0.00001 0.00000 -0.00003 0.00004 -0.00018 25 3S 0.00118 -0.00003 -0.00263 -0.00035 -0.02332 26 3PX 0.00027 -0.00009 -0.00027 0.00027 -0.00246 27 3PY 0.00051 0.00010 -0.00181 -0.00048 -0.00668 28 3PZ 0.00018 -0.00009 -0.00110 0.00008 -0.00138 29 4XX -0.00001 -0.00002 -0.00008 0.00009 -0.00765 30 4YY -0.00005 -0.00001 -0.00007 0.00003 -0.00749 31 4ZZ -0.00006 -0.00001 -0.00005 0.00003 -0.00751 32 4XY 0.00000 -0.00001 -0.00003 0.00003 -0.00005 33 4XZ 0.00000 0.00001 -0.00004 -0.00002 0.00009 34 4YZ 0.00000 -0.00001 0.00002 0.00002 0.00014 35 5 H 1S 0.00003 0.00002 -0.00007 -0.00002 -0.00029 36 2S 0.00005 0.00003 -0.00071 -0.00018 0.00030 37 6 C 1S 0.00000 -0.00001 -0.00024 0.00004 0.00994 38 2S 0.00002 -0.00003 -0.00064 0.00013 0.00015 39 2PX -0.00002 0.00001 -0.00017 -0.00002 0.00013 40 2PY 0.00003 0.00002 0.00005 -0.00004 0.00007 41 2PZ 0.00004 0.00001 0.00009 -0.00005 0.00003 42 3S -0.00075 0.00048 0.00519 -0.00157 0.01017 43 3PX 0.00019 -0.00005 0.00012 -0.00006 -0.00189 44 3PY -0.00027 0.00010 0.00083 -0.00075 0.00105 45 3PZ 0.00030 -0.00011 -0.00207 0.00054 -0.00476 46 4XX -0.00001 -0.00001 -0.00024 0.00006 -0.00022 47 4YY -0.00003 0.00000 -0.00024 0.00002 -0.00022 48 4ZZ -0.00001 -0.00002 -0.00012 0.00004 -0.00031 49 4XY -0.00001 0.00000 -0.00001 -0.00005 -0.00009 50 4XZ 0.00000 0.00000 0.00003 0.00000 -0.00013 51 4YZ 0.00001 0.00001 -0.00001 0.00003 -0.00008 52 7 H 1S -0.00004 0.00000 -0.00012 -0.00001 -0.00001 53 2S -0.00004 0.00000 0.00023 -0.00014 0.00090 54 8 C 1S 0.00000 -0.00004 0.00006 0.00000 -0.47009 55 2S 0.00002 -0.00020 0.00004 0.00017 -0.02474 56 2PX -0.00002 0.00000 0.00010 -0.00014 -0.00015 57 2PY 0.00002 0.00002 -0.00005 -0.00006 0.00040 58 2PZ 0.00000 -0.00001 0.00005 -0.00001 0.00018 59 3S -0.00008 0.00117 0.00056 -0.00259 0.01463 60 3PX -0.00010 0.00026 0.00035 -0.00017 0.00199 61 3PY -0.00008 -0.00052 -0.00017 0.00186 -0.00488 62 3PZ -0.00010 0.00018 0.00045 -0.00100 0.00103 63 4XX -0.00002 -0.00001 0.00011 -0.00004 0.00399 64 4YY -0.00001 -0.00005 0.00005 -0.00006 0.00407 65 4ZZ 0.00000 -0.00006 0.00005 -0.00004 0.00392 66 4XY 0.00001 0.00000 -0.00004 0.00002 -0.00011 67 4XZ 0.00001 0.00000 -0.00001 -0.00005 -0.00004 68 4YZ 0.00001 0.00000 -0.00001 -0.00003 0.00007 69 9 H 1S 0.00001 0.00004 0.00000 -0.00008 0.00013 70 2S 0.00003 0.00005 0.00007 -0.00073 0.00034 71 10 C 1S -0.00001 0.00000 0.00012 -0.00022 -0.00527 72 2S -0.00004 0.00002 0.00034 -0.00056 -0.00013 73 2PX 0.00001 -0.00002 0.00004 -0.00016 -0.00009 74 2PY -0.00002 -0.00003 0.00005 -0.00003 0.00008 75 2PZ 0.00001 0.00004 -0.00007 0.00007 -0.00003 76 3S 0.00051 -0.00073 -0.00324 0.00435 -0.00766 77 3PX -0.00006 0.00018 -0.00009 0.00009 0.00145 78 3PY -0.00011 0.00027 0.00098 -0.00053 0.00114 79 3PZ -0.00012 0.00030 0.00121 -0.00176 0.00356 80 4XX -0.00001 -0.00001 0.00014 -0.00021 0.00011 81 4YY 0.00001 -0.00003 0.00010 -0.00022 0.00016 82 4ZZ -0.00002 -0.00001 0.00008 -0.00010 0.00021 83 4XY 0.00000 0.00001 0.00005 0.00002 -0.00006 84 4XZ 0.00000 0.00000 -0.00001 0.00003 0.00009 85 4YZ -0.00001 -0.00001 -0.00003 0.00000 0.00001 86 11 H 1S 0.00000 -0.00004 0.00003 -0.00011 -0.00005 87 2S 0.00000 -0.00004 -0.00021 0.00017 -0.00069 88 12 C 1S -0.00006 0.00003 0.97821 0.17123 0.00001 89 2S 0.00020 0.00013 0.04906 0.00816 -0.00006 90 2PX -0.00003 0.00001 -0.00008 0.00001 0.00022 91 2PY 0.00002 0.00002 -0.00054 -0.00018 -0.00006 92 2PZ 0.00002 0.00000 0.00014 0.00001 0.00005 93 3S -0.00213 -0.00064 -0.01590 0.00060 0.00077 94 3PX -0.00052 -0.00006 0.00137 0.00011 -0.00011 95 3PY 0.00677 -0.00103 -0.01106 0.00148 -0.00235 96 3PZ 0.00008 -0.00017 -0.00064 0.00027 -0.00053 97 4XX -0.00007 0.00001 -0.00899 -0.00169 -0.00013 98 4YY -0.00105 0.00005 -0.00782 -0.00157 -0.00004 99 4ZZ -0.00010 0.00003 -0.00896 -0.00172 -0.00006 100 4XY 0.00006 0.00000 -0.00010 -0.00001 0.00002 101 4XZ 0.00004 -0.00003 0.00002 0.00008 -0.00001 102 4YZ -0.00002 0.00000 0.00005 0.00002 -0.00006 103 13 C 1S 0.00006 0.00001 0.00178 0.00032 -0.00018 104 2S 0.00033 0.00000 -0.00051 -0.00003 -0.00129 105 2PX -0.00005 0.00004 -0.00009 -0.00013 -0.00004 106 2PY 0.00004 0.00010 0.00002 -0.00015 0.00006 107 2PZ 0.00005 0.00002 -0.00006 -0.00006 -0.00001 108 3S -0.00352 0.00194 0.01112 -0.00333 0.00872 109 3PX -0.00098 0.00012 0.00368 -0.00055 -0.00235 110 3PY -0.00158 0.00085 0.00239 -0.00142 0.00220 111 3PZ -0.00152 0.00037 0.00366 -0.00068 0.00219 112 4XX 0.00003 0.00002 -0.00027 -0.00006 -0.00005 113 4YY -0.00001 0.00004 -0.00028 -0.00005 -0.00033 114 4ZZ 0.00009 0.00003 -0.00029 -0.00006 -0.00020 115 4XY 0.00000 -0.00002 0.00020 0.00001 0.00003 116 4XZ -0.00004 -0.00001 -0.00002 0.00001 -0.00022 117 4YZ 0.00001 0.00001 0.00011 0.00001 0.00002 118 14 C 1S 0.00000 0.00006 -0.00030 0.00179 0.00010 119 2S -0.00002 0.00033 0.00015 -0.00049 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172 4XX -0.00841 173 4YY 0.00465 174 4ZZ -0.01227 175 4XY 0.01080 176 4XZ 0.00481 177 4YZ 0.00961 178 18 H 1S 0.52447 179 2S 0.30982 180 19 H 1S 0.52447 181 2S 0.30985 182 20 H 1S 0.52563 183 2S 0.31574 184 21 H 1S 0.52563 185 2S 0.31574 186 22 O 1S 1.99239 187 2S 0.90309 188 2PX 0.99685 189 2PY 0.92687 190 2PZ 0.94697 191 3S 1.06088 192 3PX 0.63064 193 3PY 0.44070 194 3PZ 0.60523 195 4XX -0.01342 196 4YY -0.00089 197 4ZZ -0.01257 198 4XY 0.00859 199 4XZ 0.00015 200 4YZ 0.00912 201 23 O 1S 1.99239 202 2S 0.90310 203 2PX 0.99688 204 2PY 0.92689 205 2PZ 0.94691 206 3S 1.06087 207 3PX 0.63060 208 3PY 0.44073 209 3PZ 0.60518 210 4XX -0.01341 211 4YY -0.00089 212 4ZZ -0.01256 213 4XY 0.00859 214 4XZ 0.00016 215 4YZ 0.00912 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.124778 0.365907 0.343004 0.358644 -0.039432 -0.066178 2 H 0.365907 0.574124 -0.034073 -0.033831 -0.001062 0.005023 3 H 0.343004 -0.034073 0.558904 -0.024366 -0.000012 -0.001193 4 C 0.358644 -0.033831 -0.024366 5.071222 0.366181 0.512326 5 H -0.039432 -0.001062 -0.000012 0.366181 0.547566 -0.037451 6 C -0.066178 0.005023 -0.001193 0.512326 -0.037451 4.924933 7 H 0.006259 -0.000107 -0.000185 -0.050619 -0.003323 0.373630 8 C 0.358647 -0.033825 -0.024375 -0.069644 0.004905 -0.049945 9 H -0.039441 -0.001063 -0.000011 0.004905 -0.000133 0.006971 10 C -0.066172 0.005021 -0.001195 -0.049941 0.006971 0.531271 11 H 0.006260 -0.000107 -0.000185 0.006085 -0.000104 -0.046915 12 C 0.001839 0.000349 -0.000035 -0.008188 -0.001988 -0.007550 13 C -0.030400 -0.003191 0.003632 0.114111 -0.018473 -0.007277 14 C -0.030378 -0.003195 0.003632 -0.034995 0.002739 -0.039417 15 C 0.001831 0.000349 -0.000035 -0.000435 -0.000011 -0.002351 16 C 0.000121 -0.000005 -0.000001 -0.001309 -0.000040 0.001203 17 C 0.000121 -0.000005 -0.000001 -0.000775 0.000174 0.003907 18 H -0.003405 0.001586 0.000064 -0.010271 -0.000205 0.000505 19 H -0.003399 0.001584 0.000064 0.000503 -0.000096 0.001055 20 H 0.000001 0.000000 0.000000 0.000013 0.000000 0.000053 21 H 0.000001 0.000000 0.000000 -0.000062 -0.000004 -0.000113 22 O 0.000215 0.000002 -0.000002 -0.000016 0.000000 0.000204 23 O 0.000214 0.000002 -0.000002 -0.004253 0.004564 -0.002880 7 8 9 10 11 12 1 C 0.006259 0.358647 -0.039441 -0.066172 0.006260 0.001839 2 H -0.000107 -0.033825 -0.001063 0.005021 -0.000107 0.000349 3 H -0.000185 -0.024375 -0.000011 -0.001195 -0.000185 -0.000035 4 C -0.050619 -0.069644 0.004905 -0.049941 0.006085 -0.008188 5 H -0.003323 0.004905 -0.000133 0.006971 -0.000104 -0.001988 6 C 0.373630 -0.049945 0.006971 0.531271 -0.046915 -0.007550 7 H 0.563881 0.006085 -0.000104 -0.046906 -0.003178 0.001669 8 C 0.006085 5.071020 0.366187 0.512395 -0.050620 -0.000434 9 H -0.000104 0.366187 0.547524 -0.037451 -0.003323 -0.000011 10 C -0.046906 0.512395 -0.037451 4.924763 0.373633 -0.002349 11 H -0.003178 -0.050620 -0.003323 0.373633 0.563891 -0.000072 12 C 0.001669 -0.000434 -0.000011 -0.002349 -0.000072 4.386680 13 C -0.000143 -0.034949 0.002734 -0.039379 -0.000324 0.347454 14 C -0.000323 0.114043 -0.018448 -0.007202 -0.000139 -0.005049 15 C -0.000072 -0.008160 -0.001984 -0.007541 0.001665 -0.016978 16 C 0.000137 -0.000772 0.000174 0.003894 0.000229 -0.017072 17 C 0.000229 -0.001307 -0.000040 0.001199 0.000137 0.378487 18 H -0.000086 0.000505 -0.000096 0.001055 0.000008 -0.026458 19 H 0.000008 -0.010231 -0.000200 0.000501 -0.000085 0.001964 20 H -0.000007 -0.000062 -0.000004 -0.000113 0.000132 0.003263 21 H 0.000132 0.000013 0.000000 0.000053 -0.000007 -0.032097 22 O 0.000000 -0.004264 0.004567 -0.002881 0.000179 -0.000038 23 O 0.000179 -0.000016 0.000000 0.000204 0.000000 0.522528 13 14 15 16 17 18 1 C -0.030400 -0.030378 0.001831 0.000121 0.000121 -0.003405 2 H -0.003191 -0.003195 0.000349 -0.000005 -0.000005 0.001586 3 H 0.003632 0.003632 -0.000035 -0.000001 -0.000001 0.000064 4 C 0.114111 -0.034995 -0.000435 -0.001309 -0.000775 -0.010271 5 H -0.018473 0.002739 -0.000011 -0.000040 0.000174 -0.000205 6 C -0.007277 -0.039417 -0.002351 0.001203 0.003907 0.000505 7 H -0.000143 -0.000323 -0.000072 0.000137 0.000229 -0.000086 8 C -0.034949 0.114043 -0.008160 -0.000772 -0.001307 0.000505 9 H 0.002734 -0.018448 -0.001984 0.000174 -0.000040 -0.000096 10 C -0.039379 -0.007202 -0.007541 0.003894 0.001199 0.001055 11 H -0.000324 -0.000139 0.001665 0.000229 0.000137 0.000008 12 C 0.347454 -0.005049 -0.016978 -0.017072 0.378487 -0.026458 13 C 5.486131 0.283223 -0.005031 0.002625 -0.114255 0.344451 14 C 0.283223 5.486037 0.347544 -0.114264 0.002623 -0.031463 15 C -0.005031 0.347544 4.386594 0.378481 -0.017074 0.001963 16 C 0.002625 -0.114264 0.378481 5.239748 0.423867 -0.000445 17 C -0.114255 0.002623 -0.017074 0.423867 5.239750 0.005803 18 H 0.344451 -0.031463 0.001963 -0.000445 0.005803 0.555923 19 H -0.031481 0.344461 -0.026457 0.005805 -0.000445 -0.006741 20 H -0.000820 0.007167 -0.032092 0.338780 -0.034156 0.000016 21 H 0.007166 -0.000820 0.003263 -0.034149 0.338785 -0.000148 22 O 0.005679 -0.075131 0.522502 -0.066531 0.005950 -0.000060 23 O -0.075128 0.005678 -0.000038 0.005949 -0.066524 0.001787 19 20 21 22 23 1 C -0.003399 0.000001 0.000001 0.000215 0.000214 2 H 0.001584 0.000000 0.000000 0.000002 0.000002 3 H 0.000064 0.000000 0.000000 -0.000002 -0.000002 4 C 0.000503 0.000013 -0.000062 -0.000016 -0.004253 5 H -0.000096 0.000000 -0.000004 0.000000 0.004564 6 C 0.001055 0.000053 -0.000113 0.000204 -0.002880 7 H 0.000008 -0.000007 0.000132 0.000000 0.000179 8 C -0.010231 -0.000062 0.000013 -0.004264 -0.000016 9 H -0.000200 -0.000004 0.000000 0.004567 0.000000 10 C 0.000501 -0.000113 0.000053 -0.002881 0.000204 11 H -0.000085 0.000132 -0.000007 0.000179 0.000000 12 C 0.001964 0.003263 -0.032097 -0.000038 0.522528 13 C -0.031481 -0.000820 0.007166 0.005679 -0.075128 14 C 0.344461 0.007167 -0.000820 -0.075131 0.005678 15 C -0.026457 -0.032092 0.003263 0.522502 -0.000038 16 C 0.005805 0.338780 -0.034149 -0.066531 0.005949 17 C -0.000445 -0.034156 0.338785 0.005950 -0.066524 18 H -0.006741 0.000016 -0.000148 -0.000060 0.001787 19 H 0.555923 -0.000148 0.000016 0.001784 -0.000060 20 H -0.000148 0.563863 -0.006955 0.002507 -0.000070 21 H 0.000016 -0.006955 0.563862 -0.000070 0.002506 22 O 0.001784 0.002507 -0.000070 8.100010 0.000000 23 O -0.000060 -0.000070 0.002506 0.000000 8.099896 Mulliken charges: 1 1 C -0.289034 2 H 0.156519 3 H 0.176371 4 C -0.145284 5 H 0.169233 6 C -0.099812 7 H 0.152843 8 C -0.145196 9 H 0.169246 10 C -0.099830 11 H 0.152840 12 C 0.474087 13 C -0.236356 14 C -0.236322 15 C 0.474066 16 C -0.166425 17 C -0.166451 18 H 0.165711 19 H 0.165676 20 H 0.158631 21 H 0.158629 22 O -0.494606 23 O -0.494536 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.043856 4 C 0.023949 6 C 0.053030 8 C 0.024050 10 C 0.053010 12 C 0.474087 13 C -0.070644 14 C -0.070646 15 C 0.474066 16 C -0.007794 17 C -0.007822 22 O -0.494606 23 O -0.494536 APT charges: 1 1 C -1.016255 2 H 0.434317 3 H 0.635263 4 C -0.476940 5 H 0.536805 6 C -0.502968 7 H 0.492577 8 C -0.476723 9 H 0.536792 10 C -0.502938 11 H 0.492597 12 C -0.443115 13 C -0.520316 14 C -0.520362 15 C -0.443040 16 C -0.502292 17 C -0.502238 18 H 0.511757 19 H 0.511753 20 H 0.623004 21 H 0.623036 22 O 0.254548 23 O 0.254738 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.053326 4 C 0.059865 6 C -0.010391 8 C 0.060069 10 C -0.010340 12 C -0.443115 13 C -0.008559 14 C -0.008610 15 C -0.443040 16 C 0.120712 17 C 0.120798 22 O 0.254548 23 O 0.254738 Electronic spatial extent (au): = 1833.2016 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.5012 Y= -0.0042 Z= 0.7019 Tot= 2.5979 Quadrupole moment (field-independent basis, Debye-Ang): XX= -69.1755 YY= -90.7762 ZZ= -69.9175 XY= 0.0298 XZ= 5.2217 YZ= 0.0087 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.4476 YY= -14.1531 ZZ= 6.7056 XY= 0.0298 XZ= 5.2217 YZ= 0.0087 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.7869 YYY= -0.1100 ZZZ= -1.5900 XYY= -26.5701 XXY= 0.0856 XXZ= -0.1197 XZZ= 3.4597 YZZ= 0.0043 YYZ= 8.2558 XYZ= -0.0111 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1020.1623 YYYY= -1094.5604 ZZZZ= -367.1308 XXXY= 0.0590 XXXZ= 34.4105 YYYX= 0.1392 YYYZ= 0.0659 ZZZX= 10.4490 ZZZY= 0.0141 XXYY= -343.0204 XXZZ= -239.9717 YYZZ= -205.9876 XXYZ= 0.0086 YYXZ= 13.9792 ZZXY= -0.0336 N-N= 7.845651988020D+02 E-N=-2.907977941615D+03 KE= 5.703062115206D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.132767 29.025258 2 O -19.132724 29.025334 3 O -10.275136 15.887277 4 O -10.275104 15.886340 5 O -10.226048 15.889523 6 O -10.226034 15.886838 7 O -10.214955 15.884929 8 O -10.214711 15.872219 9 O -10.213833 15.887398 10 O -10.205340 15.880004 11 O -10.204791 15.892317 12 O -10.204215 15.876884 13 O -10.203718 15.887041 14 O -1.038895 2.617989 15 O -1.037011 2.662029 16 O -0.887431 1.389602 17 O -0.831112 1.608537 18 O -0.770129 1.591986 19 O -0.729498 1.544329 20 O -0.726404 1.494492 21 O -0.679760 1.840991 22 O -0.620816 1.408121 23 O -0.584765 1.467746 24 O -0.578795 1.403868 25 O -0.551172 1.335045 26 O -0.537417 0.982515 27 O -0.493313 1.453949 28 O -0.481019 1.660186 29 O -0.465834 1.649030 30 O -0.465252 1.037691 31 O -0.448539 1.179183 32 O -0.417576 2.059954 33 O -0.409118 1.381938 34 O -0.408885 1.418144 35 O -0.400153 1.654057 36 O -0.396878 1.517331 37 O -0.394755 1.416686 38 O -0.390501 1.558077 39 O -0.380536 1.559905 40 O -0.369043 1.423038 41 O -0.329074 1.318147 42 O -0.289578 1.398007 43 O -0.257627 1.599782 44 O -0.254240 2.315591 45 O -0.244823 1.409291 46 O -0.240048 2.014503 47 V -0.085357 1.767250 48 V -0.037031 1.481101 49 V -0.013775 1.414754 50 V 0.046135 1.937287 51 V 0.067700 1.611958 52 V 0.078878 0.953163 53 V 0.110622 1.001187 54 V 0.121185 1.002507 55 V 0.133620 1.224782 56 V 0.134928 1.071452 57 V 0.154155 1.213225 58 V 0.155016 1.154505 59 V 0.164038 1.387296 60 V 0.175376 1.307157 61 V 0.177641 1.513878 62 V 0.192548 1.566067 63 V 0.193055 1.764374 64 V 0.210805 1.413860 65 V 0.217417 1.509488 66 V 0.256034 1.616308 67 V 0.272508 1.480497 68 V 0.296936 1.712013 69 V 0.316875 1.915771 70 V 0.335144 1.573276 71 V 0.351812 2.233155 72 V 0.363708 2.292096 73 V 0.381953 1.696171 74 V 0.445022 1.710270 75 V 0.450771 2.583252 76 V 0.481265 1.845051 77 V 0.482469 2.175721 78 V 0.509584 1.869958 79 V 0.518447 2.061213 80 V 0.523384 2.070806 81 V 0.543213 1.905561 82 V 0.557342 2.066704 83 V 0.562044 2.319499 84 V 0.572375 2.118828 85 V 0.583628 1.989298 86 V 0.609600 2.089558 87 V 0.620440 2.470985 88 V 0.628848 2.235145 89 V 0.659966 2.606928 90 V 0.663572 2.516267 91 V 0.668596 2.750783 92 V 0.678946 2.653253 93 V 0.688233 2.766410 94 V 0.730791 2.452241 95 V 0.738236 2.548550 96 V 0.748011 2.561185 97 V 0.758170 2.634341 98 V 0.773940 2.465949 99 V 0.800683 2.597898 100 V 0.807700 2.404399 101 V 0.817847 2.781070 102 V 0.821847 2.598983 103 V 0.827121 2.482478 104 V 0.830286 2.725077 105 V 0.839280 2.825920 106 V 0.846994 2.797843 107 V 0.862853 2.482618 108 V 0.872538 2.641363 109 V 0.886101 2.490012 110 V 0.892690 2.534873 111 V 0.918005 2.564960 112 V 0.920987 2.334923 113 V 0.934470 2.641588 114 V 0.959252 2.587942 115 V 0.964892 2.366593 116 V 0.982788 2.643957 117 V 0.991047 2.773658 118 V 1.029847 2.655883 119 V 1.038345 3.081607 120 V 1.057797 2.793391 121 V 1.095548 2.561181 122 V 1.102882 2.677134 123 V 1.122780 3.089599 124 V 1.150872 2.367264 125 V 1.194362 2.436383 126 V 1.222819 2.368263 127 V 1.232561 2.484870 128 V 1.255727 2.481865 129 V 1.271437 2.512664 130 V 1.285689 2.536655 131 V 1.362930 2.603395 132 V 1.392887 2.749640 133 V 1.404944 2.578546 134 V 1.424929 2.650245 135 V 1.427195 2.623047 136 V 1.442593 2.666555 137 V 1.451227 2.627431 138 V 1.467830 2.709574 139 V 1.492642 2.716230 140 V 1.522907 2.826292 141 V 1.558139 2.772719 142 V 1.561538 2.820383 143 V 1.653218 2.907894 144 V 1.661112 2.875916 145 V 1.690292 2.981551 146 V 1.694735 3.223210 147 V 1.769767 2.864590 148 V 1.784430 3.049165 149 V 1.795910 3.085443 150 V 1.833184 2.914998 151 V 1.839186 3.109023 152 V 1.854538 3.440291 153 V 1.858869 3.297386 154 V 1.898211 3.298688 155 V 1.915629 3.222896 156 V 1.919607 3.249276 157 V 1.926529 3.153776 158 V 1.934657 3.158125 159 V 1.947036 3.380686 160 V 1.982727 3.385272 161 V 2.003714 3.793086 162 V 2.025642 3.574960 163 V 2.058337 3.577705 164 V 2.066359 3.459284 165 V 2.087176 3.481406 166 V 2.088278 3.430876 167 V 2.117579 3.460185 168 V 2.126004 3.634117 169 V 2.152765 3.578918 170 V 2.205605 3.764270 171 V 2.215002 3.658567 172 V 2.234751 3.587982 173 V 2.239291 3.589188 174 V 2.268237 3.585784 175 V 2.273302 3.619833 176 V 2.315219 3.753051 177 V 2.320725 3.746359 178 V 2.343158 3.731638 179 V 2.368784 3.775173 180 V 2.414180 3.767431 181 V 2.451518 3.991715 182 V 2.473415 3.839575 183 V 2.524501 4.173525 184 V 2.576486 3.990068 185 V 2.582580 4.082977 186 V 2.607259 3.896057 187 V 2.630720 4.563409 188 V 2.639505 4.193746 189 V 2.643797 4.177388 190 V 2.653993 4.430922 191 V 2.678826 4.145545 192 V 2.685339 4.223837 193 V 2.716032 4.567238 194 V 2.793560 4.567523 195 V 2.847669 4.552602 196 V 2.905974 4.729428 197 V 2.964157 4.490320 198 V 2.975566 4.581633 199 V 2.989097 5.093805 200 V 3.047748 5.076673 201 V 3.188994 4.881546 202 V 3.266066 5.178346 203 V 4.021985 10.165935 204 V 4.072230 10.104416 205 V 4.103648 10.576099 206 V 4.204989 10.302802 207 V 4.267687 10.366913 208 V 4.315444 10.429041 209 V 4.362682 10.353134 210 V 4.414185 10.996895 211 V 4.528328 10.483793 212 V 4.593643 10.965298 213 V 4.630963 10.662078 214 V 4.693895 11.394756 215 V 4.946462 11.802525 Total kinetic energy from orbitals= 5.703062115206D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 184.651 -0.121 279.536 -4.511 -0.021 167.084 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001574271 0.000012828 0.001522540 2 1 -0.002317454 -0.000007278 0.003829568 3 1 -0.006722031 -0.000004724 0.002622472 4 6 -0.003485880 -0.011360699 -0.004415180 5 1 0.001716473 0.005690174 0.003024334 6 6 0.013335377 -0.016787933 0.002671910 7 1 -0.003365249 0.002858004 0.002413212 8 6 -0.003534511 0.011357759 -0.004444171 9 1 0.001735067 -0.005695640 0.003022961 10 6 0.013263014 0.016832925 0.002668656 11 1 -0.003354745 -0.002867747 0.002411028 12 6 -0.002784804 -0.018823083 -0.004721055 13 6 0.002413139 0.017788890 -0.003455152 14 6 0.002461430 -0.017791933 -0.003457414 15 6 -0.002858983 0.018817079 -0.004717923 16 6 0.002721055 -0.015762123 -0.000097374 17 6 0.002672569 0.015770727 -0.000092508 18 1 -0.005694288 -0.002317805 0.002269602 19 1 -0.005680743 0.002297962 0.002276546 20 1 0.001465354 0.002598531 -0.001847966 21 1 0.001472791 -0.002592951 -0.001847710 22 8 -0.002491450 -0.018360246 0.000179690 23 8 -0.002540401 0.018347283 0.000183934 ------------------------------------------------------------------- Cartesian Forces: Max 0.018823083 RMS 0.007818424 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.018456205 RMS 0.003769587 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.02673 0.00324 0.00540 0.00598 0.00832 Eigenvalues --- 0.01178 0.01227 0.01447 0.01492 0.01854 Eigenvalues --- 0.01992 0.02174 0.02217 0.02790 0.03101 Eigenvalues --- 0.03354 0.03521 0.03712 0.03980 0.04158 Eigenvalues --- 0.04467 0.04574 0.05138 0.05309 0.05537 Eigenvalues --- 0.06309 0.07492 0.07651 0.09417 0.09925 Eigenvalues --- 0.10240 0.10821 0.10945 0.11866 0.13885 Eigenvalues --- 0.15896 0.15939 0.17584 0.20363 0.21296 Eigenvalues --- 0.22517 0.24196 0.24800 0.28121 0.29735 Eigenvalues --- 0.30826 0.31394 0.31430 0.33381 0.33442 Eigenvalues --- 0.34368 0.34476 0.35017 0.35102 0.38287 Eigenvalues --- 0.38371 0.38416 0.38590 0.40328 0.41707 Eigenvalues --- 0.59144 0.87991 0.88033 Eigenvectors required to have negative eigenvalues: R7 R12 D70 D68 D17 1 0.54665 0.54649 -0.15968 0.15961 0.15282 D8 D58 D77 D55 D76 1 -0.15281 0.12816 -0.12806 0.11546 -0.11537 RFO step: Lambda0=1.923928322D-04 Lambda=-9.61868639D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04514587 RMS(Int)= 0.00065700 Iteration 2 RMS(Cart)= 0.00059291 RMS(Int)= 0.00035726 Iteration 3 RMS(Cart)= 0.00000041 RMS(Int)= 0.00035726 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07625 -0.00392 0.00000 -0.01330 -0.01330 2.06295 R2 2.10033 -0.00558 0.00000 -0.01632 -0.01632 2.08401 R3 2.87590 -0.00670 0.00000 -0.02067 -0.02068 2.85523 R4 2.87580 -0.00669 0.00000 -0.02061 -0.02061 2.85518 R5 2.03568 0.00488 0.00000 0.01293 0.01293 2.04861 R6 2.66290 0.00155 0.00000 -0.00815 -0.00833 2.65457 R7 4.02465 0.00709 0.00000 0.12748 0.12759 4.15223 R8 2.03552 0.00466 0.00000 0.01302 0.01302 2.04854 R9 2.66664 -0.01211 0.00000 -0.02201 -0.02255 2.64409 R10 2.03565 0.00489 0.00000 0.01295 0.01295 2.04860 R11 2.66280 0.00155 0.00000 -0.00811 -0.00828 2.65452 R12 4.02622 0.00707 0.00000 0.12709 0.12720 4.15341 R13 2.03553 0.00466 0.00000 0.01301 0.01301 2.04854 R14 2.81183 -0.00173 0.00000 -0.01414 -0.01430 2.79753 R15 2.83475 -0.00493 0.00000 -0.02239 -0.02222 2.81253 R16 2.29494 0.01845 0.00000 0.02358 0.02358 2.31853 R17 2.63846 0.01395 0.00000 0.02180 0.02202 2.66048 R18 2.06684 -0.00516 0.00000 -0.01458 -0.01458 2.05226 R19 2.81166 -0.00172 0.00000 -0.01405 -0.01422 2.79745 R20 2.06681 -0.00516 0.00000 -0.01456 -0.01456 2.05225 R21 2.83479 -0.00493 0.00000 -0.02240 -0.02224 2.81256 R22 2.29496 0.01846 0.00000 0.02358 0.02358 2.31854 R23 2.52017 0.01091 0.00000 0.02020 0.02052 2.54069 R24 2.06490 -0.00336 0.00000 -0.00997 -0.00997 2.05493 R25 2.06489 -0.00336 0.00000 -0.00997 -0.00997 2.05493 A1 1.84668 0.00235 0.00000 0.03033 0.03050 1.87718 A2 2.01909 -0.00023 0.00000 0.00693 0.00705 2.02614 A3 2.01916 -0.00024 0.00000 0.00685 0.00697 2.02613 A4 1.92488 -0.00218 0.00000 -0.03018 -0.03036 1.89452 A5 1.92486 -0.00218 0.00000 -0.03012 -0.03030 1.89455 A6 1.72898 0.00203 0.00000 0.00932 0.00878 1.73776 A7 2.14099 0.00219 0.00000 0.02152 0.02125 2.16224 A8 1.87137 -0.00289 0.00000 -0.01012 -0.00982 1.86155 A9 1.58025 -0.00057 0.00000 -0.01837 -0.01854 1.56171 A10 2.20324 -0.00102 0.00000 -0.02844 -0.02944 2.17380 A11 1.75291 -0.00261 0.00000 0.00971 0.01047 1.76339 A12 1.70400 0.00793 0.00000 0.05239 0.05249 1.75650 A13 2.19206 -0.00086 0.00000 -0.00680 -0.00687 2.18519 A14 1.89748 0.00093 0.00000 0.00262 0.00252 1.90000 A15 2.18966 -0.00012 0.00000 0.00197 0.00178 2.19144 A16 2.14106 0.00220 0.00000 0.02154 0.02126 2.16232 A17 1.87146 -0.00289 0.00000 -0.01015 -0.00986 1.86160 A18 1.57980 -0.00057 0.00000 -0.01823 -0.01840 1.56140 A19 2.20337 -0.00102 0.00000 -0.02847 -0.02947 2.17390 A20 1.75280 -0.00261 0.00000 0.00975 0.01052 1.76331 A21 1.70381 0.00793 0.00000 0.05242 0.05253 1.75633 A22 1.89749 0.00093 0.00000 0.00262 0.00252 1.90001 A23 2.18964 -0.00012 0.00000 0.00200 0.00180 2.19144 A24 2.19208 -0.00086 0.00000 -0.00681 -0.00689 2.18519 A25 2.03760 -0.00139 0.00000 -0.00270 -0.00336 2.03424 A26 2.13711 0.00253 0.00000 0.00596 0.00627 2.14338 A27 2.10843 -0.00114 0.00000 -0.00319 -0.00287 2.10556 A28 1.70878 0.00379 0.00000 0.01287 0.01295 1.72172 A29 1.78842 -0.00297 0.00000 -0.01155 -0.01136 1.77706 A30 1.56857 0.00144 0.00000 0.01914 0.01906 1.58763 A31 2.11216 0.00000 0.00000 -0.00106 -0.00124 2.11092 A32 1.99947 -0.00202 0.00000 -0.00731 -0.00723 1.99224 A33 2.09671 0.00115 0.00000 0.00043 0.00028 2.09699 A34 1.78816 -0.00298 0.00000 -0.01154 -0.01135 1.77681 A35 1.70839 0.00380 0.00000 0.01308 0.01315 1.72155 A36 1.56861 0.00144 0.00000 0.01907 0.01899 1.58759 A37 2.11229 -0.00001 0.00000 -0.00112 -0.00130 2.11098 A38 2.09679 0.00115 0.00000 0.00042 0.00026 2.09706 A39 1.99952 -0.00202 0.00000 -0.00729 -0.00721 1.99231 A40 2.03759 -0.00139 0.00000 -0.00270 -0.00336 2.03423 A41 2.13717 0.00253 0.00000 0.00593 0.00625 2.14342 A42 2.10837 -0.00114 0.00000 -0.00317 -0.00285 2.10553 A43 2.13181 0.00135 0.00000 0.00118 0.00092 2.13273 A44 2.00238 0.00026 0.00000 0.01288 0.01286 2.01524 A45 2.14897 -0.00161 0.00000 -0.01426 -0.01428 2.13469 A46 2.13180 0.00135 0.00000 0.00117 0.00091 2.13271 A47 2.00239 0.00026 0.00000 0.01289 0.01287 2.01526 A48 2.14897 -0.00161 0.00000 -0.01425 -0.01427 2.13470 D1 -0.84457 -0.00089 0.00000 -0.02371 -0.02406 -0.86863 D2 2.66255 0.00393 0.00000 0.02774 0.02799 2.69054 D3 0.94929 -0.00405 0.00000 -0.02085 -0.02072 0.92857 D4 1.24988 0.00036 0.00000 -0.00215 -0.00259 1.24729 D5 -1.52618 0.00517 0.00000 0.04930 0.04946 -1.47672 D6 3.04374 -0.00280 0.00000 0.00070 0.00075 3.04449 D7 -3.01438 -0.00187 0.00000 -0.04216 -0.04265 -3.05702 D8 0.49274 0.00294 0.00000 0.00929 0.00940 0.50214 D9 -1.22052 -0.00504 0.00000 -0.03931 -0.03931 -1.25983 D10 0.84390 0.00089 0.00000 0.02387 0.02422 0.86812 D11 -2.66246 -0.00393 0.00000 -0.02779 -0.02804 -2.69050 D12 -0.94954 0.00405 0.00000 0.02088 0.02075 -0.92879 D13 -1.25059 -0.00036 0.00000 0.00232 0.00276 -1.24783 D14 1.52624 -0.00518 0.00000 -0.04934 -0.04950 1.47674 D15 -3.04402 0.00280 0.00000 -0.00066 -0.00071 -3.04474 D16 3.01365 0.00188 0.00000 0.04238 0.04287 3.05652 D17 -0.49270 -0.00294 0.00000 -0.00928 -0.00939 -0.50210 D18 1.22021 0.00504 0.00000 0.03939 0.03940 1.25961 D19 2.90312 -0.00106 0.00000 0.02074 0.02115 2.92428 D20 -0.33019 -0.00158 0.00000 -0.00436 -0.00449 -0.33467 D21 0.14382 0.00314 0.00000 0.06086 0.05994 0.20377 D22 -3.08948 0.00261 0.00000 0.03576 0.03430 -3.05518 D23 -1.75773 0.00042 0.00000 0.01641 0.01619 -1.74153 D24 1.29215 -0.00010 0.00000 -0.00869 -0.00945 1.28270 D25 2.84357 0.00042 0.00000 0.00498 0.00444 2.84801 D26 0.67413 0.00000 0.00000 0.00514 0.00479 0.67891 D27 -1.43609 -0.00117 0.00000 0.00128 0.00120 -1.43489 D28 -1.28570 0.00219 0.00000 0.02417 0.02334 -1.26236 D29 2.82804 0.00177 0.00000 0.02433 0.02369 2.85173 D30 0.71783 0.00060 0.00000 0.02048 0.02010 0.73792 D31 0.96808 0.00301 0.00000 0.01511 0.01491 0.98299 D32 -1.20136 0.00259 0.00000 0.01527 0.01526 -1.18611 D33 2.97161 0.00141 0.00000 0.01142 0.01167 2.98327 D34 0.00010 0.00000 0.00000 -0.00001 -0.00001 0.00010 D35 -3.04993 0.00057 0.00000 0.02556 0.02626 -3.02367 D36 3.05014 -0.00057 0.00000 -0.02564 -0.02633 3.02381 D37 0.00011 0.00000 0.00000 -0.00007 -0.00007 0.00004 D38 0.33004 0.00158 0.00000 0.00436 0.00449 0.33453 D39 -2.90327 0.00106 0.00000 -0.02067 -0.02109 -2.92436 D40 3.09013 -0.00262 0.00000 -0.03600 -0.03454 3.05559 D41 -0.14319 -0.00314 0.00000 -0.06103 -0.06012 -0.20331 D42 -1.29177 0.00009 0.00000 0.00853 0.00929 -1.28248 D43 1.75810 -0.00043 0.00000 -0.01650 -0.01628 1.74181 D44 -0.67432 0.00001 0.00000 -0.00505 -0.00470 -0.67902 D45 -2.84367 -0.00041 0.00000 -0.00490 -0.00437 -2.84804 D46 1.43596 0.00118 0.00000 -0.00123 -0.00115 1.43481 D47 -2.82819 -0.00177 0.00000 -0.02429 -0.02365 -2.85184 D48 1.28564 -0.00219 0.00000 -0.02415 -0.02331 1.26232 D49 -0.71792 -0.00060 0.00000 -0.02047 -0.02009 -0.73801 D50 1.20118 -0.00259 0.00000 -0.01521 -0.01520 1.18598 D51 -0.96818 -0.00300 0.00000 -0.01507 -0.01487 -0.98304 D52 -2.97173 -0.00142 0.00000 -0.01139 -0.01164 -2.98337 D53 -1.85619 0.00185 0.00000 0.05453 0.05437 -1.80182 D54 0.05923 0.00082 0.00000 0.04889 0.04894 0.10818 D55 2.79517 -0.00118 0.00000 0.02846 0.02845 2.82362 D56 1.29621 0.00149 0.00000 0.04713 0.04698 1.34319 D57 -3.07155 0.00046 0.00000 0.04149 0.04155 -3.03000 D58 -0.33562 -0.00154 0.00000 0.02106 0.02106 -0.31456 D59 -0.05966 -0.00088 0.00000 -0.04970 -0.04982 -0.10948 D60 3.09007 -0.00019 0.00000 -0.02405 -0.02394 3.06613 D61 3.07131 -0.00051 0.00000 -0.04237 -0.04253 3.02878 D62 -0.06214 0.00018 0.00000 -0.01673 -0.01666 -0.07880 D63 0.00008 0.00000 0.00000 -0.00004 -0.00004 0.00004 D64 1.87217 0.00262 0.00000 0.00764 0.00779 1.87996 D65 -1.69667 -0.00023 0.00000 -0.01585 -0.01580 -1.71247 D66 -1.87260 -0.00262 0.00000 -0.00748 -0.00763 -1.88023 D67 -0.00052 0.00000 0.00000 0.00020 0.00020 -0.00032 D68 2.71383 -0.00285 0.00000 -0.02329 -0.02339 2.69044 D69 1.69693 0.00024 0.00000 0.01586 0.01581 1.71274 D70 -2.71417 0.00286 0.00000 0.02354 0.02363 -2.69053 D71 0.00017 0.00001 0.00000 0.00005 0.00005 0.00022 D72 1.85640 -0.00186 0.00000 -0.05466 -0.05451 1.80189 D73 -1.29608 -0.00150 0.00000 -0.04724 -0.04709 -1.34318 D74 -0.05849 -0.00082 0.00000 -0.04916 -0.04921 -0.10770 D75 3.07221 -0.00047 0.00000 -0.04174 -0.04180 3.03041 D76 -2.79509 0.00118 0.00000 -0.02858 -0.02857 -2.82366 D77 0.33562 0.00153 0.00000 -0.02116 -0.02116 0.31446 D78 0.05949 0.00088 0.00000 0.04971 0.04983 0.10932 D79 -3.09027 0.00019 0.00000 0.02411 0.02400 -3.06627 D80 -3.07141 0.00051 0.00000 0.04236 0.04253 -3.02888 D81 0.06203 -0.00018 0.00000 0.01676 0.01669 0.07872 D82 -0.00004 0.00000 0.00000 0.00005 0.00005 0.00001 D83 3.13272 -0.00074 0.00000 -0.02763 -0.02746 3.10526 D84 -3.13278 0.00074 0.00000 0.02768 0.02751 -3.10527 D85 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 Item Value Threshold Converged? Maximum Force 0.018456 0.000450 NO RMS Force 0.003770 0.000300 NO Maximum Displacement 0.175063 0.001800 NO RMS Displacement 0.045184 0.001200 NO Predicted change in Energy=-5.258464D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.412802 0.003278 -0.519103 2 1 0 2.437491 0.003260 -1.610489 3 1 0 3.456463 0.004884 -0.162785 4 6 0 1.681910 1.155962 0.128970 5 1 0 1.849940 2.196748 -0.123524 6 6 0 1.245305 0.701197 1.384302 7 1 0 0.858370 1.331075 2.177194 8 6 0 1.685379 -1.151513 0.129067 9 1 0 1.856145 -2.191809 -0.123589 10 6 0 1.247342 -0.697995 1.384318 11 1 0 0.862210 -1.328979 2.177210 12 6 0 -1.091345 1.463787 -0.331448 13 6 0 -0.081166 0.703925 -1.101968 14 6 0 -0.079377 -0.703940 -1.102209 15 6 0 -1.087305 -1.466690 -0.331681 16 6 0 -1.995845 -0.674994 0.541777 17 6 0 -1.997697 0.669479 0.541889 18 1 0 0.341287 1.250047 -1.940239 19 1 0 0.344632 -1.248761 -1.940536 20 1 0 -2.679933 -1.257194 1.154598 21 1 0 -2.683391 1.249700 1.154793 22 8 0 -1.189429 -2.687624 -0.396667 23 8 0 -1.196852 2.684428 -0.396358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091665 0.000000 3 H 1.102812 1.770354 0.000000 4 C 1.510921 2.219311 2.135214 0.000000 5 H 2.298827 2.714345 2.717853 1.084076 0.000000 6 C 2.339464 3.298060 2.787032 1.404740 2.208120 7 H 3.383685 4.313150 3.739568 2.214521 2.650642 8 C 1.510897 2.219286 2.135221 2.307478 3.361805 9 H 2.298849 2.714252 2.718091 3.361802 4.388561 10 C 2.339464 3.298043 2.787074 2.280769 3.319073 11 H 3.383688 4.313124 3.739641 3.322970 4.324319 12 C 3.800967 4.027626 4.779059 2.828018 3.038358 13 C 2.655280 2.663298 3.726331 2.197267 2.629647 14 C 2.655396 2.663289 3.726542 2.842036 3.618574 15 C 3.800879 4.027442 4.779109 3.841752 4.700161 16 C 4.584942 4.974610 5.539522 4.129007 4.845574 17 C 4.584979 4.974684 5.539505 3.734525 4.192808 18 H 2.804503 2.461155 3.796590 2.467336 2.544156 19 H 2.804532 2.461005 3.796777 3.442943 4.176004 20 H 5.506906 5.951679 6.401851 5.089294 5.838070 21 H 5.506966 5.951792 6.401827 4.485193 4.804382 22 O 4.498001 4.676406 5.374814 4.826390 5.759294 23 O 4.498136 4.676668 5.374742 3.301431 3.097613 6 7 8 9 10 6 C 0.000000 7 H 1.084040 0.000000 8 C 2.280749 3.322953 0.000000 9 H 3.319088 4.324334 1.084071 0.000000 10 C 1.399194 2.212934 1.404710 2.208144 0.000000 11 H 2.212935 2.660057 2.214496 2.650670 1.084041 12 C 2.997545 3.179982 3.842144 4.700455 3.617542 13 C 2.817991 3.468278 2.842320 3.618795 3.148322 14 C 3.148321 3.971793 2.197892 2.630152 2.818339 15 C 3.617375 4.231737 2.828322 3.038585 2.997686 16 C 3.620608 3.852980 3.734811 4.193002 3.350921 17 C 3.350780 3.356941 4.129345 4.845816 3.620767 18 H 3.488704 4.150566 3.443269 4.176288 3.958344 19 H 3.958294 4.886224 2.467856 2.544663 3.488966 20 H 4.392670 4.501603 4.485403 4.804505 3.973533 21 H 3.973434 3.687275 5.089607 5.838290 4.392819 22 O 4.536947 5.193091 3.301599 3.097729 3.615022 23 O 3.614980 3.560712 4.826777 5.759590 4.537144 11 12 13 14 15 11 H 0.000000 12 C 4.231936 0.000000 13 C 3.971859 1.480390 0.000000 14 C 3.468695 2.513402 1.407866 0.000000 15 C 3.180268 2.930479 2.513410 1.480344 0.000000 16 C 3.357204 2.480932 2.875641 2.525149 1.488340 17 C 3.853204 1.488326 2.525182 2.875637 2.480959 18 H 4.886320 2.164793 1.086008 2.167329 3.465400 19 H 4.150922 3.465416 2.167367 1.086005 2.164798 20 H 3.687501 3.483631 3.961272 3.487429 2.188465 21 H 4.501800 2.188460 3.487466 3.961269 3.483658 22 O 3.560896 4.153082 3.637074 2.380128 1.226920 23 O 5.193306 1.226911 2.380133 3.637033 4.153067 16 17 18 19 20 16 C 0.000000 17 C 1.344474 0.000000 18 H 3.915147 3.459605 0.000000 19 H 3.459613 3.915174 2.498810 0.000000 20 H 1.087421 2.133760 4.999205 4.327577 0.000000 21 H 2.133765 1.087421 4.327575 4.999229 2.506897 22 O 2.362555 3.578314 4.497884 2.609062 2.583439 23 O 3.578296 2.362558 2.609001 4.497847 4.487915 21 22 23 21 H 0.000000 22 O 4.487925 0.000000 23 O 2.583470 5.372057 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.394123 -0.000928 -0.622802 2 1 0 -2.365712 -0.000817 -1.714098 3 1 0 -3.453877 -0.001552 -0.317656 4 6 0 -1.696717 -1.154358 0.059917 5 1 0 -1.853268 -2.194965 -0.200564 6 6 0 -1.321235 -0.700095 1.335046 7 1 0 -0.973919 -1.330397 2.145746 8 6 0 -1.697972 1.153119 0.060102 9 1 0 -1.855250 2.193595 -0.200443 10 6 0 -1.321927 0.699099 1.335118 11 1 0 -0.975202 1.329660 2.145870 12 6 0 1.095350 -1.464827 -0.265134 13 6 0 0.124564 -0.703942 -1.083781 14 6 0 0.124140 0.703923 -1.083952 15 6 0 1.094139 1.465652 -0.265238 16 6 0 1.958370 0.673025 0.651278 17 6 0 1.958924 -0.671450 0.651331 18 1 0 -0.257151 -1.249603 -1.941663 19 1 0 -0.258079 1.249206 -1.941845 20 1 0 2.612407 1.254526 1.296705 21 1 0 2.613445 -1.252370 1.296790 22 8 0 1.200474 2.686492 -0.325046 23 8 0 1.202716 -2.685565 -0.324973 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0476528 1.0072210 0.6684512 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 778.2181380391 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= 215 RedAO= T EigKep= 5.94D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hp814\Desktop\YR3 Computational Lab\Transition state\Exercise 2\28.10.2016\Endo\TS at the B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999753 -0.000039 0.022236 0.000486 Ang= -2.55 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) = -575.528724345 A.U. after 13 cycles NFock= 13 Conv=0.85D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000543681 0.000000661 -0.000678539 2 1 -0.000274211 0.000000054 0.000022492 3 1 -0.000232697 -0.000000498 0.000569997 4 6 -0.001316865 -0.000135550 -0.000507471 5 1 0.000682857 0.000322088 0.000774321 6 6 0.002353037 -0.000221056 0.001549681 7 1 -0.000578979 0.000084717 -0.000099958 8 6 -0.001329113 0.000137386 -0.000516900 9 1 0.000687569 -0.000320628 0.000775993 10 6 0.002348503 0.000226605 0.001546466 11 1 -0.000578770 -0.000086112 -0.000100024 12 6 -0.000641350 -0.000858293 -0.000679865 13 6 0.000226072 0.000998700 -0.000487308 14 6 0.000234517 -0.001002605 -0.000477869 15 6 -0.000648905 0.000857270 -0.000681335 16 6 0.000310795 -0.000612950 0.000417402 17 6 0.000306616 0.000613568 0.000416863 18 1 -0.000432121 -0.000165037 -0.000355185 19 1 -0.000427993 0.000163182 -0.000351674 20 1 0.000002918 0.000129903 0.000070378 21 1 0.000003203 -0.000130033 0.000070159 22 8 -0.000618963 -0.000864481 -0.000639821 23 8 -0.000619802 0.000863110 -0.000637802 ------------------------------------------------------------------- Cartesian Forces: Max 0.002353037 RMS 0.000713836 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001851488 RMS 0.000443689 Search for a saddle point. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.02696 0.00324 0.00540 0.00688 0.00832 Eigenvalues --- 0.01183 0.01227 0.01447 0.01536 0.01854 Eigenvalues --- 0.02000 0.02173 0.02216 0.02770 0.03101 Eigenvalues --- 0.03350 0.03521 0.03711 0.03979 0.04182 Eigenvalues --- 0.04463 0.04583 0.05159 0.05308 0.05536 Eigenvalues --- 0.06308 0.07489 0.07636 0.09412 0.09699 Eigenvalues --- 0.10235 0.10512 0.10935 0.11862 0.13849 Eigenvalues --- 0.15762 0.15933 0.17573 0.20362 0.21259 Eigenvalues --- 0.22516 0.24184 0.24795 0.28130 0.29749 Eigenvalues --- 0.30814 0.31309 0.31426 0.33376 0.33442 Eigenvalues --- 0.34368 0.34481 0.35022 0.35101 0.38293 Eigenvalues --- 0.38370 0.38416 0.38590 0.40321 0.41668 Eigenvalues --- 0.59128 0.87912 0.88031 Eigenvectors required to have negative eigenvalues: R7 R12 D70 D68 D17 1 0.55151 0.55131 -0.15672 0.15666 0.15132 D8 D58 D77 D5 D14 1 -0.15131 0.12597 -0.12586 -0.11398 0.11398 RFO step: Lambda0=5.048056445D-06 Lambda=-7.25935400D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02404643 RMS(Int)= 0.00040020 Iteration 2 RMS(Cart)= 0.00050552 RMS(Int)= 0.00013174 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00013174 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06295 -0.00003 0.00000 -0.00041 -0.00041 2.06254 R2 2.08401 -0.00004 0.00000 -0.00013 -0.00013 2.08388 R3 2.85523 0.00007 0.00000 0.00270 0.00278 2.85801 R4 2.85518 0.00007 0.00000 0.00274 0.00282 2.85800 R5 2.04861 0.00023 0.00000 0.00111 0.00111 2.04972 R6 2.65457 0.00081 0.00000 0.00109 0.00106 2.65563 R7 4.15223 0.00185 0.00000 0.01646 0.01646 4.16870 R8 2.04854 0.00018 0.00000 0.00081 0.00081 2.04935 R9 2.64409 0.00006 0.00000 0.00109 0.00097 2.64507 R10 2.04860 0.00023 0.00000 0.00112 0.00112 2.04972 R11 2.65452 0.00081 0.00000 0.00114 0.00111 2.65563 R12 4.15341 0.00184 0.00000 0.01560 0.01561 4.16902 R13 2.04854 0.00018 0.00000 0.00081 0.00081 2.04935 R14 2.79753 0.00027 0.00000 -0.00029 -0.00036 2.79717 R15 2.81253 0.00003 0.00000 0.00032 0.00039 2.81292 R16 2.31853 0.00095 0.00000 0.00126 0.00126 2.31978 R17 2.66048 0.00089 0.00000 0.00277 0.00265 2.66313 R18 2.05226 0.00002 0.00000 0.00051 0.00051 2.05277 R19 2.79745 0.00028 0.00000 -0.00022 -0.00029 2.79716 R20 2.05225 0.00002 0.00000 0.00052 0.00052 2.05277 R21 2.81256 0.00003 0.00000 0.00030 0.00037 2.81292 R22 2.31854 0.00095 0.00000 0.00124 0.00124 2.31979 R23 2.54069 0.00037 0.00000 0.00116 0.00130 2.54199 R24 2.05493 -0.00003 0.00000 -0.00007 -0.00007 2.05485 R25 2.05493 -0.00003 0.00000 -0.00007 -0.00007 2.05485 A1 1.87718 0.00030 0.00000 0.00492 0.00491 1.88209 A2 2.02614 0.00001 0.00000 0.00093 0.00097 2.02711 A3 2.02613 0.00001 0.00000 0.00094 0.00098 2.02711 A4 1.89452 -0.00028 0.00000 -0.00369 -0.00370 1.89082 A5 1.89455 -0.00028 0.00000 -0.00372 -0.00372 1.89083 A6 1.73776 0.00018 0.00000 -0.00050 -0.00058 1.73718 A7 2.16224 0.00021 0.00000 -0.00148 -0.00149 2.16075 A8 1.86155 -0.00024 0.00000 -0.00270 -0.00271 1.85884 A9 1.56171 -0.00047 0.00000 -0.00600 -0.00603 1.55567 A10 2.17380 -0.00032 0.00000 -0.00665 -0.00697 2.16684 A11 1.76339 -0.00010 0.00000 0.01194 0.01199 1.77537 A12 1.75650 0.00142 0.00000 0.01761 0.01762 1.77412 A13 2.18519 -0.00003 0.00000 -0.00031 -0.00034 2.18485 A14 1.90000 -0.00003 0.00000 0.00029 0.00031 1.90031 A15 2.19144 0.00002 0.00000 -0.00113 -0.00118 2.19026 A16 2.16232 0.00021 0.00000 -0.00153 -0.00155 2.16077 A17 1.86160 -0.00024 0.00000 -0.00274 -0.00276 1.85884 A18 1.56140 -0.00046 0.00000 -0.00577 -0.00581 1.55559 A19 2.17390 -0.00032 0.00000 -0.00673 -0.00705 2.16685 A20 1.76331 -0.00011 0.00000 0.01205 0.01210 1.77541 A21 1.75633 0.00143 0.00000 0.01773 0.01774 1.77408 A22 1.90001 -0.00003 0.00000 0.00028 0.00030 1.90031 A23 2.19144 0.00002 0.00000 -0.00113 -0.00118 2.19026 A24 2.18519 -0.00003 0.00000 -0.00031 -0.00035 2.18485 A25 2.03424 0.00012 0.00000 -0.00038 -0.00097 2.03326 A26 2.14338 -0.00003 0.00000 -0.00067 -0.00038 2.14300 A27 2.10556 -0.00009 0.00000 0.00104 0.00134 2.10690 A28 1.72172 0.00058 0.00000 0.01056 0.01071 1.73244 A29 1.77706 -0.00015 0.00000 -0.00084 -0.00083 1.77623 A30 1.58763 0.00016 0.00000 0.00976 0.00972 1.59735 A31 2.11092 -0.00017 0.00000 -0.00258 -0.00292 2.10799 A32 1.99224 -0.00011 0.00000 -0.00174 -0.00167 1.99056 A33 2.09699 0.00003 0.00000 -0.00384 -0.00380 2.09319 A34 1.77681 -0.00015 0.00000 -0.00066 -0.00064 1.77617 A35 1.72155 0.00058 0.00000 0.01070 0.01085 1.73240 A36 1.58759 0.00016 0.00000 0.00981 0.00977 1.59736 A37 2.11098 -0.00017 0.00000 -0.00263 -0.00298 2.10801 A38 2.09706 0.00003 0.00000 -0.00389 -0.00385 2.09320 A39 1.99231 -0.00011 0.00000 -0.00180 -0.00173 1.99058 A40 2.03423 0.00012 0.00000 -0.00037 -0.00096 2.03326 A41 2.14342 -0.00003 0.00000 -0.00071 -0.00042 2.14301 A42 2.10553 -0.00009 0.00000 0.00107 0.00137 2.10690 A43 2.13273 -0.00001 0.00000 -0.00242 -0.00285 2.12988 A44 2.01524 0.00014 0.00000 0.00249 0.00264 2.01789 A45 2.13469 -0.00015 0.00000 -0.00060 -0.00045 2.13424 A46 2.13271 -0.00001 0.00000 -0.00240 -0.00284 2.12987 A47 2.01526 0.00014 0.00000 0.00249 0.00264 2.01789 A48 2.13470 -0.00015 0.00000 -0.00061 -0.00046 2.13424 D1 -0.86863 -0.00022 0.00000 -0.01733 -0.01736 -0.88599 D2 2.69054 0.00070 0.00000 0.00927 0.00928 2.69982 D3 0.92857 -0.00063 0.00000 -0.00718 -0.00718 0.92139 D4 1.24729 -0.00004 0.00000 -0.01311 -0.01314 1.23416 D5 -1.47672 0.00088 0.00000 0.01349 0.01351 -1.46322 D6 3.04449 -0.00046 0.00000 -0.00296 -0.00295 3.04154 D7 -3.05702 -0.00036 0.00000 -0.01866 -0.01870 -3.07572 D8 0.50214 0.00056 0.00000 0.00794 0.00794 0.51009 D9 -1.25983 -0.00078 0.00000 -0.00851 -0.00852 -1.26834 D10 0.86812 0.00022 0.00000 0.01776 0.01780 0.88591 D11 -2.69050 -0.00070 0.00000 -0.00931 -0.00932 -2.69982 D12 -0.92879 0.00063 0.00000 0.00733 0.00733 -0.92146 D13 -1.24783 0.00004 0.00000 0.01356 0.01359 -1.23424 D14 1.47674 -0.00088 0.00000 -0.01351 -0.01353 1.46321 D15 -3.04474 0.00046 0.00000 0.00313 0.00312 -3.04161 D16 3.05652 0.00036 0.00000 0.01908 0.01913 3.07565 D17 -0.50210 -0.00056 0.00000 -0.00799 -0.00799 -0.51008 D18 1.25961 0.00078 0.00000 0.00866 0.00867 1.26828 D19 2.92428 -0.00001 0.00000 0.00524 0.00530 2.92957 D20 -0.33467 -0.00031 0.00000 -0.00511 -0.00512 -0.33980 D21 0.20377 0.00076 0.00000 0.03049 0.03039 0.23416 D22 -3.05518 0.00045 0.00000 0.02014 0.01997 -3.03521 D23 -1.74153 -0.00011 0.00000 0.00375 0.00372 -1.73782 D24 1.28270 -0.00042 0.00000 -0.00661 -0.00671 1.27600 D25 2.84801 0.00007 0.00000 0.00312 0.00285 2.85086 D26 0.67891 0.00009 0.00000 0.00239 0.00240 0.68132 D27 -1.43489 0.00003 0.00000 0.00399 0.00395 -1.43094 D28 -1.26236 0.00016 0.00000 0.00169 0.00137 -1.26098 D29 2.85173 0.00018 0.00000 0.00096 0.00093 2.85266 D30 0.73792 0.00013 0.00000 0.00256 0.00248 0.74040 D31 0.98299 0.00034 0.00000 0.00619 0.00601 0.98900 D32 -1.18611 0.00036 0.00000 0.00547 0.00557 -1.18054 D33 2.98327 0.00030 0.00000 0.00706 0.00712 2.99039 D34 0.00010 0.00000 0.00000 -0.00009 -0.00009 0.00000 D35 -3.02367 0.00031 0.00000 0.01029 0.01035 -3.01332 D36 3.02381 -0.00031 0.00000 -0.01042 -0.01049 3.01332 D37 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D38 0.33453 0.00031 0.00000 0.00525 0.00526 0.33979 D39 -2.92436 0.00001 0.00000 -0.00515 -0.00521 -2.92958 D40 3.05559 -0.00046 0.00000 -0.02047 -0.02030 3.03529 D41 -0.20331 -0.00076 0.00000 -0.03087 -0.03077 -0.23408 D42 -1.28248 0.00041 0.00000 0.00647 0.00658 -1.27590 D43 1.74181 0.00011 0.00000 -0.00393 -0.00390 1.73791 D44 -0.67902 -0.00009 0.00000 -0.00229 -0.00230 -0.68132 D45 -2.84804 -0.00007 0.00000 -0.00307 -0.00280 -2.85084 D46 1.43481 -0.00003 0.00000 -0.00390 -0.00387 1.43094 D47 -2.85184 -0.00018 0.00000 -0.00086 -0.00083 -2.85267 D48 1.26232 -0.00016 0.00000 -0.00164 -0.00133 1.26099 D49 -0.73801 -0.00013 0.00000 -0.00247 -0.00240 -0.74041 D50 1.18598 -0.00036 0.00000 -0.00536 -0.00546 1.18052 D51 -0.98304 -0.00034 0.00000 -0.00614 -0.00596 -0.98900 D52 -2.98337 -0.00030 0.00000 -0.00698 -0.00703 -2.99040 D53 -1.80182 0.00035 0.00000 0.04946 0.04946 -1.75236 D54 0.10818 0.00050 0.00000 0.05475 0.05473 0.16291 D55 2.82362 -0.00008 0.00000 0.03405 0.03400 2.85762 D56 1.34319 0.00036 0.00000 0.05179 0.05181 1.39500 D57 -3.03000 0.00052 0.00000 0.05707 0.05708 -2.97292 D58 -0.31456 -0.00006 0.00000 0.03638 0.03635 -0.27821 D59 -0.10948 -0.00052 0.00000 -0.05561 -0.05559 -0.16507 D60 3.06613 -0.00021 0.00000 -0.03858 -0.03856 3.02757 D61 3.02878 -0.00054 0.00000 -0.05788 -0.05789 2.97089 D62 -0.07880 -0.00023 0.00000 -0.04086 -0.04086 -0.11966 D63 0.00004 0.00000 0.00000 -0.00005 -0.00004 0.00000 D64 1.87996 0.00055 0.00000 0.01164 0.01169 1.89165 D65 -1.71247 -0.00011 0.00000 -0.01020 -0.01016 -1.72263 D66 -1.88023 -0.00055 0.00000 -0.01145 -0.01150 -1.89174 D67 -0.00032 0.00000 0.00000 0.00023 0.00023 -0.00009 D68 2.69044 -0.00065 0.00000 -0.02161 -0.02162 2.66882 D69 1.71274 0.00011 0.00000 0.00995 0.00991 1.72265 D70 -2.69053 0.00066 0.00000 0.02163 0.02165 -2.66889 D71 0.00022 0.00000 0.00000 -0.00021 -0.00021 0.00002 D72 1.80189 -0.00035 0.00000 -0.04951 -0.04951 1.75238 D73 -1.34318 -0.00036 0.00000 -0.05179 -0.05181 -1.39499 D74 -0.10770 -0.00051 0.00000 -0.05510 -0.05508 -0.16279 D75 3.03041 -0.00052 0.00000 -0.05738 -0.05738 2.97303 D76 -2.82366 0.00008 0.00000 -0.03399 -0.03394 -2.85759 D77 0.31446 0.00006 0.00000 -0.03627 -0.03624 0.27822 D78 0.10932 0.00052 0.00000 0.05575 0.05573 0.16505 D79 -3.06627 0.00021 0.00000 0.03870 0.03867 -3.02760 D80 -3.02888 0.00054 0.00000 0.05798 0.05798 -2.97090 D81 0.07872 0.00023 0.00000 0.04092 0.04092 0.11964 D82 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 D83 3.10526 -0.00032 0.00000 -0.01815 -0.01813 3.08713 D84 -3.10527 0.00032 0.00000 0.01814 0.01812 -3.08715 D85 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 Item Value Threshold Converged? Maximum Force 0.001851 0.000450 NO RMS Force 0.000444 0.000300 NO Maximum Displacement 0.131514 0.001800 NO RMS Displacement 0.024073 0.001200 NO Predicted change in Energy=-3.813913D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.409141 0.003318 -0.512847 2 1 0 2.431367 0.003385 -1.604067 3 1 0 3.451787 0.004788 -0.153778 4 6 0 1.679848 1.156857 0.138928 5 1 0 1.859914 2.198689 -0.103277 6 6 0 1.258641 0.701484 1.399914 7 1 0 0.872816 1.330554 2.194570 8 6 0 1.683114 -1.152318 0.138849 9 1 0 1.866061 -2.193623 -0.103457 10 6 0 1.260619 -0.698224 1.399864 11 1 0 0.876571 -1.328437 2.194476 12 6 0 -1.107771 1.460608 -0.356305 13 6 0 -0.081893 0.704584 -1.109295 14 6 0 -0.079998 -0.704683 -1.109412 15 6 0 -1.103761 -1.463601 -0.356469 16 6 0 -1.978875 -0.675324 0.553768 17 6 0 -1.980728 0.669835 0.553840 18 1 0 0.339011 1.247227 -1.950948 19 1 0 0.342376 -1.246063 -1.951140 20 1 0 -2.649952 -1.257058 1.181176 21 1 0 -2.653409 1.249651 1.181306 22 8 0 -1.245297 -2.678043 -0.466225 23 8 0 -1.252645 2.674663 -0.465952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091447 0.000000 3 H 1.102743 1.773301 0.000000 4 C 1.512392 2.221106 2.133708 0.000000 5 H 2.299794 2.719979 2.711053 1.084666 0.000000 6 C 2.338747 3.299474 2.776550 1.405299 2.205160 7 H 3.384074 4.315102 3.731419 2.215206 2.647286 8 C 1.512388 2.221101 2.133713 2.309177 3.364391 9 H 2.299801 2.719971 2.711101 3.364393 4.392316 10 C 2.338744 3.299471 2.776553 2.281893 3.318236 11 H 3.384071 4.315098 3.731424 3.323735 4.322875 12 C 3.810101 4.025657 4.790616 2.847515 3.068541 13 C 2.655706 2.655740 3.726878 2.205979 2.648591 14 C 2.655743 2.655749 3.726941 2.849691 3.633886 15 C 3.810090 4.025628 4.790644 3.854957 4.718033 16 C 4.566498 4.956524 5.518629 4.112813 4.840243 17 C 4.566510 4.956541 5.518625 3.716067 4.185657 18 H 2.810851 2.458744 3.803005 2.484671 2.575328 19 H 2.810900 2.458752 3.803100 3.454162 4.193308 20 H 5.482033 5.930101 6.372251 5.065613 5.825023 21 H 5.482054 5.930129 6.372249 4.457833 4.787579 22 O 4.532856 4.690692 5.418284 4.860981 5.792804 23 O 4.532876 4.690733 5.418244 3.356953 3.169560 6 7 8 9 10 6 C 0.000000 7 H 1.084467 0.000000 8 C 2.281894 3.323736 0.000000 9 H 3.318241 4.322879 1.084665 0.000000 10 C 1.399710 2.213118 1.405297 2.205164 0.000000 11 H 2.213117 2.658994 2.215204 2.647288 1.084467 12 C 3.043104 3.232121 3.855074 4.718157 3.654307 13 C 2.844850 3.495545 2.849772 3.633984 3.172710 14 C 3.172692 3.995790 2.206150 2.648780 2.844954 15 C 3.654233 4.268719 2.847615 3.068679 3.043157 16 C 3.618435 3.853300 3.716160 4.185774 3.348242 17 C 3.348186 3.357269 4.112930 4.840373 3.618518 18 H 3.517361 4.180576 3.454226 4.193393 3.982723 19 H 3.982718 4.909912 2.484838 2.575542 3.517460 20 H 4.377309 4.486937 4.457901 4.787673 3.956348 21 H 3.956313 3.669811 5.065728 5.825149 4.377397 22 O 4.601454 5.256908 3.357014 3.169670 3.698863 23 O 3.698845 3.660956 4.861096 5.792921 4.601537 11 12 13 14 15 11 H 0.000000 12 C 4.268825 0.000000 13 C 3.995839 1.480200 0.000000 14 C 3.495678 2.512363 1.409268 0.000000 15 C 3.232229 2.924211 2.512366 1.480192 0.000000 16 C 3.357388 2.479770 2.875494 2.524433 1.488535 17 C 3.853432 1.488535 2.524440 2.875496 2.479775 18 H 4.909944 2.163700 1.086279 2.166495 3.460136 19 H 4.180703 3.460129 2.166502 1.086278 2.163703 20 H 3.669910 3.482510 3.960963 3.486628 2.190370 21 H 4.487072 2.190376 3.486638 3.960966 3.482513 22 O 3.661023 4.142394 3.634448 2.380286 1.227579 23 O 5.257020 1.227576 2.380286 3.634435 4.142388 16 17 18 19 20 16 C 0.000000 17 C 1.345161 0.000000 18 H 3.916937 3.462446 0.000000 19 H 3.462443 3.916938 2.493292 0.000000 20 H 1.087382 2.134088 5.001554 4.331923 0.000000 21 H 2.134088 1.087382 4.331928 5.001554 2.506712 22 O 2.364192 3.576267 4.485775 2.603122 2.589630 23 O 3.576263 2.364195 2.603105 4.485752 4.485971 21 22 23 21 H 0.000000 22 O 4.485970 0.000000 23 O 2.589645 5.352711 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.386207 -0.000270 -0.654585 2 1 0 -2.333690 -0.000250 -1.744767 3 1 0 -3.450985 -0.000448 -0.367724 4 6 0 -1.704680 -1.154760 0.045418 5 1 0 -1.869049 -2.196352 -0.208689 6 6 0 -1.370202 -0.699985 1.332340 7 1 0 -1.040461 -1.329583 2.151454 8 6 0 -1.705043 1.154416 0.045439 9 1 0 -1.869673 2.195964 -0.208676 10 6 0 -1.370421 0.699724 1.332351 11 1 0 -1.040874 1.329411 2.151474 12 6 0 1.109917 -1.461991 -0.257892 13 6 0 0.138931 -0.704637 -1.079229 14 6 0 0.138812 0.704631 -1.079278 15 6 0 1.109586 1.462220 -0.257922 16 6 0 1.919358 0.672794 0.709968 17 6 0 1.919518 -0.672366 0.709980 18 1 0 -0.224056 -1.246705 -1.947793 19 1 0 -0.224281 1.246588 -1.947867 20 1 0 2.546645 1.253650 1.381919 21 1 0 2.546948 -1.253062 1.381936 22 8 0 1.259822 2.676489 -0.357564 23 8 0 1.260436 -2.676222 -0.357536 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0444405 0.9915996 0.6659482 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 776.3963795539 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= 215 RedAO= T EigKep= 6.14D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hp814\Desktop\YR3 Computational Lab\Transition state\Exercise 2\28.10.2016\Endo\TS at the B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999966 -0.000005 0.008200 0.000147 Ang= -0.94 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) = -575.529136272 A.U. after 13 cycles NFock= 13 Conv=0.28D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000074750 -0.000000427 0.000061772 2 1 -0.000044630 0.000000156 0.000049617 3 1 -0.000097720 -0.000000482 0.000036166 4 6 0.000121765 -0.000117050 0.000049177 5 1 0.000089736 -0.000028366 0.000048147 6 6 0.000184310 -0.000104981 0.000068142 7 1 -0.000050367 -0.000017464 -0.000059600 8 6 0.000120179 0.000121884 0.000052678 9 1 0.000089296 0.000028530 0.000046917 10 6 0.000180697 0.000103849 0.000063325 11 1 -0.000051002 0.000017164 -0.000059671 12 6 -0.000084449 0.000220831 0.000043055 13 6 -0.000057462 0.000217125 -0.000227464 14 6 -0.000057148 -0.000219254 -0.000225879 15 6 -0.000081365 -0.000221751 0.000041334 16 6 0.000019832 0.000087505 0.000020486 17 6 0.000021344 -0.000087630 0.000019500 18 1 -0.000014985 -0.000057088 0.000057895 19 1 -0.000012560 0.000056436 0.000059848 20 1 0.000021201 0.000051307 0.000032214 21 1 0.000021739 -0.000050840 0.000032224 22 8 -0.000122942 0.000410414 -0.000105100 23 8 -0.000120719 -0.000409869 -0.000104784 ------------------------------------------------------------------- Cartesian Forces: Max 0.000410414 RMS 0.000118366 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000382404 RMS 0.000075903 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.02708 0.00324 0.00540 0.00647 0.00832 Eigenvalues --- 0.01181 0.01227 0.01446 0.01526 0.01854 Eigenvalues --- 0.01999 0.02173 0.02215 0.02749 0.03100 Eigenvalues --- 0.03330 0.03521 0.03709 0.03978 0.04175 Eigenvalues --- 0.04459 0.04585 0.05155 0.05307 0.05533 Eigenvalues --- 0.06307 0.07485 0.07629 0.09404 0.09689 Eigenvalues --- 0.10228 0.10498 0.10925 0.11856 0.13835 Eigenvalues --- 0.15730 0.15923 0.17544 0.20359 0.21246 Eigenvalues --- 0.22509 0.24144 0.24790 0.28126 0.29747 Eigenvalues --- 0.30811 0.31284 0.31404 0.33371 0.33442 Eigenvalues --- 0.34367 0.34479 0.35021 0.35100 0.38293 Eigenvalues --- 0.38370 0.38416 0.38590 0.40308 0.41661 Eigenvalues --- 0.59112 0.87877 0.88025 Eigenvectors required to have negative eigenvalues: R7 R12 D70 D68 D8 1 0.55341 0.55312 -0.15426 0.15421 -0.15087 D17 D58 D77 D55 D76 1 0.15086 0.13014 -0.13004 0.11624 -0.11615 RFO step: Lambda0=1.923036332D-06 Lambda=-2.22719102D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00503195 RMS(Int)= 0.00002113 Iteration 2 RMS(Cart)= 0.00002660 RMS(Int)= 0.00000595 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000595 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06254 -0.00005 0.00000 -0.00016 -0.00016 2.06238 R2 2.08388 -0.00008 0.00000 -0.00029 -0.00029 2.08360 R3 2.85801 -0.00015 0.00000 -0.00042 -0.00041 2.85759 R4 2.85800 -0.00015 0.00000 -0.00041 -0.00041 2.85759 R5 2.04972 -0.00002 0.00000 0.00003 0.00003 2.04975 R6 2.65563 -0.00004 0.00000 0.00073 0.00072 2.65635 R7 4.16870 0.00028 0.00000 -0.00225 -0.00225 4.16644 R8 2.04935 -0.00004 0.00000 -0.00007 -0.00007 2.04928 R9 2.64507 -0.00015 0.00000 -0.00097 -0.00097 2.64410 R10 2.04972 -0.00002 0.00000 0.00003 0.00003 2.04975 R11 2.65563 -0.00004 0.00000 0.00072 0.00072 2.65635 R12 4.16902 0.00028 0.00000 -0.00242 -0.00242 4.16659 R13 2.04935 -0.00003 0.00000 -0.00007 -0.00007 2.04928 R14 2.79717 0.00006 0.00000 0.00023 0.00023 2.79740 R15 2.81292 -0.00004 0.00000 -0.00014 -0.00014 2.81278 R16 2.31978 -0.00038 0.00000 -0.00049 -0.00049 2.31930 R17 2.66313 0.00003 0.00000 0.00136 0.00136 2.66449 R18 2.05277 -0.00008 0.00000 -0.00019 -0.00019 2.05258 R19 2.79716 0.00005 0.00000 0.00024 0.00023 2.79739 R20 2.05277 -0.00008 0.00000 -0.00019 -0.00019 2.05257 R21 2.81292 -0.00004 0.00000 -0.00014 -0.00014 2.81279 R22 2.31979 -0.00038 0.00000 -0.00049 -0.00049 2.31930 R23 2.54199 -0.00023 0.00000 -0.00035 -0.00034 2.54164 R24 2.05485 -0.00002 0.00000 -0.00007 -0.00007 2.05479 R25 2.05485 -0.00002 0.00000 -0.00007 -0.00007 2.05479 A1 1.88209 0.00004 0.00000 0.00057 0.00057 1.88266 A2 2.02711 0.00000 0.00000 -0.00011 -0.00011 2.02699 A3 2.02711 0.00000 0.00000 -0.00011 -0.00011 2.02700 A4 1.89082 -0.00004 0.00000 -0.00020 -0.00020 1.89062 A5 1.89083 -0.00004 0.00000 -0.00021 -0.00021 1.89062 A6 1.73718 0.00004 0.00000 -0.00001 -0.00001 1.73717 A7 2.16075 0.00002 0.00000 -0.00099 -0.00099 2.15976 A8 1.85884 -0.00003 0.00000 -0.00058 -0.00058 1.85826 A9 1.55567 -0.00001 0.00000 -0.00009 -0.00009 1.55559 A10 2.16684 -0.00002 0.00000 -0.00055 -0.00056 2.16627 A11 1.77537 -0.00001 0.00000 0.00230 0.00230 1.77767 A12 1.77412 0.00008 0.00000 0.00205 0.00205 1.77617 A13 2.18485 -0.00002 0.00000 -0.00015 -0.00016 2.18469 A14 1.90031 0.00000 0.00000 -0.00003 -0.00003 1.90028 A15 2.19026 0.00001 0.00000 0.00003 0.00003 2.19029 A16 2.16077 0.00002 0.00000 -0.00100 -0.00100 2.15977 A17 1.85884 -0.00002 0.00000 -0.00057 -0.00058 1.85827 A18 1.55559 -0.00001 0.00000 -0.00004 -0.00004 1.55555 A19 2.16685 -0.00002 0.00000 -0.00055 -0.00056 2.16628 A20 1.77541 -0.00001 0.00000 0.00226 0.00226 1.77768 A21 1.77408 0.00008 0.00000 0.00207 0.00207 1.77615 A22 1.90031 0.00000 0.00000 -0.00003 -0.00003 1.90028 A23 2.19026 0.00001 0.00000 0.00003 0.00003 2.19029 A24 2.18485 -0.00002 0.00000 -0.00015 -0.00015 2.18469 A25 2.03326 0.00008 0.00000 0.00019 0.00016 2.03343 A26 2.14300 0.00000 0.00000 -0.00019 -0.00018 2.14282 A27 2.10690 -0.00008 0.00000 -0.00001 0.00001 2.10691 A28 1.73244 0.00012 0.00000 0.00326 0.00326 1.73570 A29 1.77623 -0.00004 0.00000 -0.00015 -0.00015 1.77609 A30 1.59735 0.00000 0.00000 0.00203 0.00203 1.59938 A31 2.10799 -0.00008 0.00000 -0.00121 -0.00123 2.10677 A32 1.99056 0.00005 0.00000 -0.00030 -0.00030 1.99027 A33 2.09319 0.00000 0.00000 -0.00074 -0.00074 2.09245 A34 1.77617 -0.00004 0.00000 -0.00012 -0.00011 1.77605 A35 1.73240 0.00012 0.00000 0.00328 0.00329 1.73569 A36 1.59736 0.00000 0.00000 0.00200 0.00200 1.59936 A37 2.10801 -0.00008 0.00000 -0.00121 -0.00123 2.10678 A38 2.09320 0.00000 0.00000 -0.00074 -0.00074 2.09246 A39 1.99058 0.00005 0.00000 -0.00030 -0.00030 1.99028 A40 2.03326 0.00008 0.00000 0.00019 0.00016 2.03343 A41 2.14301 0.00000 0.00000 -0.00019 -0.00018 2.14283 A42 2.10690 -0.00008 0.00000 -0.00001 0.00001 2.10691 A43 2.12988 -0.00001 0.00000 -0.00078 -0.00080 2.12907 A44 2.01789 0.00005 0.00000 0.00072 0.00072 2.01861 A45 2.13424 -0.00005 0.00000 -0.00008 -0.00007 2.13417 A46 2.12987 -0.00001 0.00000 -0.00078 -0.00080 2.12907 A47 2.01789 0.00005 0.00000 0.00071 0.00072 2.01861 A48 2.13424 -0.00005 0.00000 -0.00008 -0.00007 2.13417 D1 -0.88599 -0.00002 0.00000 -0.00306 -0.00306 -0.88905 D2 2.69982 0.00004 0.00000 0.00161 0.00161 2.70143 D3 0.92139 -0.00004 0.00000 -0.00048 -0.00048 0.92091 D4 1.23416 0.00000 0.00000 -0.00255 -0.00255 1.23161 D5 -1.46322 0.00006 0.00000 0.00212 0.00212 -1.46110 D6 3.04154 -0.00002 0.00000 0.00003 0.00003 3.04157 D7 -3.07572 -0.00005 0.00000 -0.00285 -0.00285 -3.07857 D8 0.51009 0.00001 0.00000 0.00182 0.00182 0.51190 D9 -1.26834 -0.00006 0.00000 -0.00027 -0.00027 -1.26862 D10 0.88591 0.00002 0.00000 0.00309 0.00309 0.88900 D11 -2.69982 -0.00004 0.00000 -0.00160 -0.00160 -2.70142 D12 -0.92146 0.00004 0.00000 0.00052 0.00052 -0.92094 D13 -1.23424 0.00000 0.00000 0.00258 0.00258 -1.23166 D14 1.46321 -0.00006 0.00000 -0.00211 -0.00211 1.46110 D15 -3.04161 0.00002 0.00000 0.00001 0.00001 -3.04160 D16 3.07565 0.00005 0.00000 0.00288 0.00288 3.07852 D17 -0.51008 -0.00001 0.00000 -0.00181 -0.00181 -0.51190 D18 1.26828 0.00006 0.00000 0.00031 0.00031 1.26859 D19 2.92957 0.00001 0.00000 0.00012 0.00012 2.92970 D20 -0.33980 0.00000 0.00000 -0.00115 -0.00115 -0.34095 D21 0.23416 0.00006 0.00000 0.00495 0.00495 0.23911 D22 -3.03521 0.00005 0.00000 0.00367 0.00367 -3.03154 D23 -1.73782 0.00002 0.00000 0.00053 0.00053 -1.73729 D24 1.27600 0.00001 0.00000 -0.00074 -0.00075 1.27525 D25 2.85086 -0.00006 0.00000 -0.00011 -0.00013 2.85073 D26 0.68132 -0.00001 0.00000 0.00005 0.00005 0.68137 D27 -1.43094 0.00000 0.00000 0.00031 0.00031 -1.43063 D28 -1.26098 -0.00005 0.00000 -0.00087 -0.00088 -1.26186 D29 2.85266 0.00001 0.00000 -0.00070 -0.00070 2.85197 D30 0.74040 0.00001 0.00000 -0.00044 -0.00044 0.73997 D31 0.98900 -0.00004 0.00000 0.00040 0.00039 0.98939 D32 -1.18054 0.00002 0.00000 0.00057 0.00057 -1.17997 D33 2.99039 0.00002 0.00000 0.00083 0.00083 2.99122 D34 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D35 -3.01332 0.00002 0.00000 0.00130 0.00130 -3.01202 D36 3.01332 -0.00002 0.00000 -0.00129 -0.00129 3.01203 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 0.33979 0.00000 0.00000 0.00114 0.00114 0.34093 D39 -2.92958 -0.00001 0.00000 -0.00013 -0.00013 -2.92971 D40 3.03529 -0.00005 0.00000 -0.00372 -0.00371 3.03158 D41 -0.23408 -0.00006 0.00000 -0.00498 -0.00498 -0.23906 D42 -1.27590 -0.00001 0.00000 0.00068 0.00068 -1.27522 D43 1.73791 -0.00002 0.00000 -0.00059 -0.00059 1.73733 D44 -0.68132 0.00001 0.00000 -0.00006 -0.00006 -0.68138 D45 -2.85084 0.00006 0.00000 0.00009 0.00010 -2.85073 D46 1.43094 0.00000 0.00000 -0.00033 -0.00032 1.43062 D47 -2.85267 0.00000 0.00000 0.00070 0.00070 -2.85197 D48 1.26099 0.00005 0.00000 0.00085 0.00086 1.26186 D49 -0.74041 -0.00001 0.00000 0.00043 0.00043 -0.73997 D50 1.18052 -0.00002 0.00000 -0.00056 -0.00056 1.17996 D51 -0.98900 0.00004 0.00000 -0.00041 -0.00040 -0.98940 D52 -2.99040 -0.00002 0.00000 -0.00083 -0.00083 -2.99123 D53 -1.75236 0.00006 0.00000 0.01049 0.01049 -1.74187 D54 0.16291 0.00007 0.00000 0.01209 0.01209 0.17500 D55 2.85762 0.00000 0.00000 0.00677 0.00677 2.86439 D56 1.39500 0.00010 0.00000 0.01192 0.01192 1.40692 D57 -2.97292 0.00010 0.00000 0.01353 0.01353 -2.95939 D58 -0.27821 0.00004 0.00000 0.00821 0.00820 -0.27000 D59 -0.16507 -0.00008 0.00000 -0.01234 -0.01234 -0.17740 D60 3.02757 -0.00004 0.00000 -0.00913 -0.00913 3.01844 D61 2.97089 -0.00011 0.00000 -0.01374 -0.01374 2.95715 D62 -0.11966 -0.00007 0.00000 -0.01053 -0.01053 -0.13019 D63 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D64 1.89165 0.00009 0.00000 0.00348 0.00348 1.89513 D65 -1.72263 0.00003 0.00000 -0.00209 -0.00209 -1.72472 D66 -1.89174 -0.00009 0.00000 -0.00342 -0.00342 -1.89516 D67 -0.00009 0.00000 0.00000 0.00006 0.00006 -0.00003 D68 2.66882 -0.00006 0.00000 -0.00551 -0.00551 2.66331 D69 1.72265 -0.00003 0.00000 0.00211 0.00211 1.72476 D70 -2.66889 0.00006 0.00000 0.00559 0.00559 -2.66330 D71 0.00002 0.00000 0.00000 0.00002 0.00002 0.00004 D72 1.75238 -0.00006 0.00000 -0.01051 -0.01051 1.74187 D73 -1.39499 -0.00010 0.00000 -0.01194 -0.01195 -1.40693 D74 -0.16279 -0.00007 0.00000 -0.01217 -0.01217 -0.17496 D75 2.97303 -0.00010 0.00000 -0.01360 -0.01360 2.95943 D76 -2.85759 0.00000 0.00000 -0.00682 -0.00681 -2.86441 D77 0.27822 -0.00004 0.00000 -0.00825 -0.00824 0.26998 D78 0.16505 0.00008 0.00000 0.01234 0.01234 0.17739 D79 -3.02760 0.00004 0.00000 0.00915 0.00914 -3.01846 D80 -2.97090 0.00011 0.00000 0.01374 0.01374 -2.95715 D81 0.11964 0.00007 0.00000 0.01055 0.01055 0.13019 D82 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D83 3.08713 -0.00004 0.00000 -0.00338 -0.00338 3.08375 D84 -3.08715 0.00004 0.00000 0.00340 0.00340 -3.08375 D85 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 Item Value Threshold Converged? Maximum Force 0.000382 0.000450 YES RMS Force 0.000076 0.000300 YES Maximum Displacement 0.027410 0.001800 NO RMS Displacement 0.005033 0.001200 NO Predicted change in Energy=-1.020509D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.408713 0.003323 -0.511228 2 1 0 2.431535 0.003399 -1.602352 3 1 0 3.450814 0.004761 -0.151045 4 6 0 1.679045 1.156699 0.139907 5 1 0 1.861862 2.198361 -0.101038 6 6 0 1.259191 0.701243 1.401741 7 1 0 0.873304 1.330321 2.196314 8 6 0 1.682260 -1.152130 0.139814 9 1 0 1.867940 -2.193260 -0.101240 10 6 0 1.261130 -0.697951 1.401678 11 1 0 0.876989 -1.328166 2.196196 12 6 0 -1.110565 1.459453 -0.360496 13 6 0 -0.080492 0.704937 -1.109501 14 6 0 -0.078574 -0.705048 -1.109595 15 6 0 -1.106557 -1.462473 -0.360668 16 6 0 -1.974545 -0.675240 0.557146 17 6 0 -1.976391 0.669738 0.557225 18 1 0 0.339643 1.246827 -1.951890 19 1 0 0.343065 -1.245689 -1.952036 20 1 0 -2.642594 -1.256884 1.187798 21 1 0 -2.646033 1.249473 1.187944 22 8 0 -1.257736 -2.674514 -0.480730 23 8 0 -1.265067 2.671087 -0.480426 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091363 0.000000 3 H 1.102592 1.773479 0.000000 4 C 1.512173 2.220768 2.133256 0.000000 5 H 2.299020 2.719620 2.709088 1.084683 0.000000 6 C 2.338363 3.299387 2.774787 1.405682 2.205203 7 H 3.383664 4.314936 3.729713 2.215440 2.647370 8 C 1.512171 2.220766 2.133255 2.308831 3.363935 9 H 2.299022 2.719611 2.709108 3.363935 4.391625 10 C 2.338363 3.299385 2.774792 2.281764 3.317779 11 H 3.383664 4.314933 3.729720 3.323579 4.322459 12 C 3.811607 4.026012 4.792304 2.850260 3.073861 13 C 2.654493 2.654306 3.725455 2.204785 2.649538 14 C 2.654511 2.654308 3.725483 2.848961 3.634868 15 C 3.811607 4.025997 4.792322 3.856192 4.720236 16 C 4.562326 4.953537 5.513480 4.108383 4.838265 17 C 4.562328 4.953544 5.513474 3.711266 4.183561 18 H 2.811203 2.458517 3.803310 2.485505 2.578415 19 H 2.811203 2.458497 3.803328 3.454350 4.194570 20 H 5.476359 5.926216 6.365051 5.059646 5.821506 21 H 5.476361 5.926226 6.365041 4.451212 4.783616 22 O 4.540329 4.694675 5.427490 4.867039 5.798359 23 O 4.540327 4.694693 5.427460 3.368379 3.185135 6 7 8 9 10 6 C 0.000000 7 H 1.084433 0.000000 8 C 2.281762 3.323576 0.000000 9 H 3.317781 4.322461 1.084682 0.000000 10 C 1.399196 2.212632 1.405678 2.205205 0.000000 11 H 2.212632 2.658489 2.215436 2.647373 1.084433 12 C 3.048950 3.238778 3.856234 4.720277 3.658495 13 C 2.846242 3.497034 2.848996 3.634903 3.173967 14 C 3.173968 3.997228 2.204867 2.649616 2.846287 15 C 3.658485 4.272903 2.850315 3.073919 3.048983 16 C 3.614567 3.849596 3.711309 4.183605 3.344151 17 C 3.344127 3.353169 4.108425 4.838306 3.614584 18 H 3.519953 4.183224 3.454395 4.194615 3.984686 19 H 3.984676 4.911801 2.485565 2.578484 3.519980 20 H 4.370807 4.480209 4.451247 4.783653 3.949331 21 H 3.949309 3.661841 5.059683 5.821542 4.370820 22 O 4.612413 5.267504 3.368428 3.185195 3.714155 23 O 3.714123 3.679025 4.867075 5.798395 4.612419 11 12 13 14 15 11 H 0.000000 12 C 4.272922 0.000000 13 C 3.997238 1.480322 0.000000 14 C 3.497088 2.512215 1.409987 0.000000 15 C 3.238834 2.921929 2.512215 1.480315 0.000000 16 C 3.353214 2.479000 2.875767 2.524603 1.488463 17 C 3.849626 1.488461 2.524608 2.875767 2.479004 18 H 4.911818 2.163527 1.086176 2.166607 3.458871 19 H 4.183265 3.458877 2.166612 1.086176 2.163527 20 H 3.661886 3.481783 3.961147 3.486651 2.190758 21 H 4.480232 2.190758 3.486656 3.961147 3.481786 22 O 3.679081 4.138333 3.633448 2.380061 1.227320 23 O 5.267517 1.227318 2.380063 3.633443 4.138331 16 17 18 19 20 16 C 0.000000 17 C 1.344979 0.000000 18 H 3.917279 3.463049 0.000000 19 H 3.463051 3.917285 2.492519 0.000000 20 H 1.087345 2.133850 5.001994 4.332763 0.000000 21 H 2.133851 1.087345 4.332762 5.002001 2.506359 22 O 2.363916 3.574610 4.482505 2.601700 2.590655 23 O 3.574608 2.363917 2.601695 4.482506 4.484362 21 22 23 21 H 0.000000 22 O 4.484364 0.000000 23 O 2.590659 5.345606 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.385540 -0.000038 -0.658800 2 1 0 -2.330123 -0.000021 -1.748756 3 1 0 -3.450772 -0.000084 -0.374211 4 6 0 -1.705958 -1.154439 0.042765 5 1 0 -1.872445 -2.195839 -0.210820 6 6 0 -1.376982 -0.699625 1.331508 7 1 0 -1.049868 -1.329270 2.151592 8 6 0 -1.706046 1.154392 0.042797 9 1 0 -1.872573 2.195786 -0.210781 10 6 0 -1.377026 0.699571 1.331523 11 1 0 -1.049951 1.329219 2.151620 12 6 0 1.111925 -1.460946 -0.256518 13 6 0 0.139186 -0.704992 -1.077288 14 6 0 0.139179 0.704995 -1.077303 15 6 0 1.111879 1.460983 -0.256527 16 6 0 1.910812 0.672522 0.720998 17 6 0 1.910834 -0.672457 0.721003 18 1 0 -0.220241 -1.246264 -1.947700 19 1 0 -0.220284 1.246255 -1.947706 20 1 0 2.532739 1.253223 1.397986 21 1 0 2.532781 -1.253135 1.397992 22 8 0 1.272906 2.672825 -0.365263 23 8 0 1.272990 -2.672782 -0.365257 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0447606 0.9890552 0.6659034 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 776.2730147935 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= 215 RedAO= T EigKep= 6.19D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hp814\Desktop\YR3 Computational Lab\Transition state\Exercise 2\28.10.2016\Endo\TS at the B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000004 0.001283 0.000048 Ang= -0.15 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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) = -575.529147324 A.U. after 11 cycles NFock= 11 Conv=0.72D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005807 -0.000000062 -0.000029472 2 1 -0.000002341 -0.000000046 -0.000003732 3 1 0.000004144 0.000000062 0.000006282 4 6 0.000030313 -0.000021253 0.000013485 5 1 0.000002180 -0.000003073 0.000006272 6 6 -0.000024610 0.000077441 -0.000045711 7 1 -0.000007958 -0.000000429 -0.000004237 8 6 0.000029383 0.000021923 0.000012215 9 1 0.000002110 0.000003080 0.000006329 10 6 -0.000024612 -0.000077539 -0.000045286 11 1 -0.000008042 0.000000414 -0.000004279 12 6 0.000015292 0.000039767 -0.000003959 13 6 -0.000005570 0.000049663 0.000022773 14 6 -0.000004285 -0.000049934 0.000023512 15 6 0.000015292 -0.000040026 -0.000003617 16 6 -0.000007452 0.000020090 0.000015202 17 6 -0.000007414 -0.000020190 0.000015257 18 1 0.000017695 0.000003377 0.000003496 19 1 0.000017695 -0.000003369 0.000003383 20 1 -0.000000655 0.000004104 0.000007446 21 1 -0.000000617 -0.000004087 0.000007435 22 8 -0.000017529 0.000052478 -0.000001446 23 8 -0.000017214 -0.000052392 -0.000001347 ------------------------------------------------------------------- Cartesian Forces: Max 0.000077539 RMS 0.000023995 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000049479 RMS 0.000014171 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.02690 0.00324 0.00540 0.00594 0.00832 Eigenvalues --- 0.01179 0.01227 0.01446 0.01522 0.01854 Eigenvalues --- 0.01999 0.02173 0.02215 0.02755 0.03100 Eigenvalues --- 0.03330 0.03521 0.03709 0.03978 0.04178 Eigenvalues --- 0.04458 0.04582 0.05153 0.05307 0.05532 Eigenvalues --- 0.06307 0.07483 0.07630 0.09402 0.09700 Eigenvalues --- 0.10229 0.10508 0.10924 0.11855 0.13835 Eigenvalues --- 0.15746 0.15921 0.17535 0.20358 0.21254 Eigenvalues --- 0.22507 0.24132 0.24789 0.28126 0.29739 Eigenvalues --- 0.30811 0.31297 0.31396 0.33370 0.33442 Eigenvalues --- 0.34367 0.34480 0.35022 0.35100 0.38293 Eigenvalues --- 0.38369 0.38416 0.38590 0.40300 0.41663 Eigenvalues --- 0.59108 0.87868 0.88023 Eigenvectors required to have negative eigenvalues: R7 R12 D70 D68 D8 1 0.55307 0.55281 -0.15438 0.15432 -0.15060 D17 D58 D77 D55 D76 1 0.15060 0.13102 -0.13090 0.11723 -0.11714 RFO step: Lambda0=1.090039033D-09 Lambda=-3.37558996D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00053659 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06238 0.00000 0.00000 0.00001 0.00001 2.06238 R2 2.08360 0.00001 0.00000 0.00002 0.00002 2.08362 R3 2.85759 0.00001 0.00000 -0.00001 -0.00001 2.85758 R4 2.85759 0.00001 0.00000 -0.00001 -0.00001 2.85758 R5 2.04975 0.00000 0.00000 0.00000 0.00000 2.04975 R6 2.65635 -0.00004 0.00000 -0.00007 -0.00007 2.65629 R7 4.16644 -0.00003 0.00000 -0.00039 -0.00039 4.16605 R8 2.04928 0.00000 0.00000 -0.00001 -0.00001 2.04927 R9 2.64410 0.00005 0.00000 0.00011 0.00011 2.64421 R10 2.04975 0.00000 0.00000 0.00000 0.00000 2.04975 R11 2.65635 -0.00004 0.00000 -0.00006 -0.00006 2.65629 R12 4.16659 -0.00003 0.00000 -0.00053 -0.00053 4.16607 R13 2.04928 0.00000 0.00000 -0.00001 -0.00001 2.04927 R14 2.79740 0.00001 0.00000 0.00001 0.00001 2.79741 R15 2.81278 0.00002 0.00000 0.00007 0.00007 2.81286 R16 2.31930 -0.00005 0.00000 -0.00007 -0.00007 2.31923 R17 2.66449 0.00003 0.00000 0.00018 0.00018 2.66466 R18 2.05258 0.00001 0.00000 0.00002 0.00002 2.05259 R19 2.79739 0.00001 0.00000 0.00002 0.00002 2.79741 R20 2.05257 0.00001 0.00000 0.00002 0.00002 2.05259 R21 2.81279 0.00002 0.00000 0.00007 0.00007 2.81286 R22 2.31930 -0.00005 0.00000 -0.00007 -0.00007 2.31923 R23 2.54164 -0.00002 0.00000 -0.00006 -0.00006 2.54159 R24 2.05479 0.00000 0.00000 0.00001 0.00001 2.05479 R25 2.05479 0.00000 0.00000 0.00001 0.00001 2.05479 A1 1.88266 0.00000 0.00000 0.00004 0.00004 1.88270 A2 2.02699 0.00000 0.00000 0.00000 0.00000 2.02699 A3 2.02700 0.00000 0.00000 -0.00001 -0.00001 2.02699 A4 1.89062 0.00000 0.00000 0.00000 0.00000 1.89062 A5 1.89062 0.00000 0.00000 -0.00001 -0.00001 1.89062 A6 1.73717 0.00000 0.00000 -0.00003 -0.00003 1.73714 A7 2.15976 0.00000 0.00000 -0.00007 -0.00007 2.15969 A8 1.85826 0.00001 0.00000 0.00012 0.00012 1.85838 A9 1.55559 0.00002 0.00000 0.00010 0.00010 1.55569 A10 2.16627 0.00000 0.00000 -0.00001 -0.00001 2.16626 A11 1.77767 0.00001 0.00000 0.00018 0.00018 1.77785 A12 1.77617 -0.00004 0.00000 -0.00039 -0.00039 1.77578 A13 2.18469 0.00000 0.00000 0.00001 0.00001 2.18470 A14 1.90028 0.00000 0.00000 -0.00003 -0.00003 1.90026 A15 2.19029 0.00000 0.00000 0.00000 0.00000 2.19029 A16 2.15977 0.00000 0.00000 -0.00007 -0.00007 2.15969 A17 1.85827 0.00001 0.00000 0.00011 0.00011 1.85838 A18 1.55555 0.00002 0.00000 0.00014 0.00014 1.55569 A19 2.16628 0.00000 0.00000 -0.00002 -0.00002 2.16626 A20 1.77768 0.00001 0.00000 0.00018 0.00018 1.77786 A21 1.77615 -0.00004 0.00000 -0.00037 -0.00037 1.77578 A22 1.90028 0.00000 0.00000 -0.00003 -0.00003 1.90026 A23 2.19029 0.00000 0.00000 0.00000 0.00000 2.19029 A24 2.18469 0.00000 0.00000 0.00001 0.00001 2.18470 A25 2.03343 0.00001 0.00000 0.00002 0.00002 2.03345 A26 2.14282 0.00001 0.00000 0.00004 0.00004 2.14287 A27 2.10691 -0.00002 0.00000 -0.00006 -0.00006 2.10685 A28 1.73570 0.00000 0.00000 0.00033 0.00033 1.73603 A29 1.77609 0.00000 0.00000 -0.00002 -0.00002 1.77606 A30 1.59938 0.00000 0.00000 -0.00009 -0.00009 1.59929 A31 2.10677 -0.00001 0.00000 -0.00011 -0.00011 2.10666 A32 1.99027 0.00001 0.00000 0.00005 0.00005 1.99032 A33 2.09245 0.00000 0.00000 -0.00004 -0.00004 2.09242 A34 1.77605 0.00000 0.00000 0.00001 0.00001 1.77606 A35 1.73569 0.00001 0.00000 0.00034 0.00034 1.73603 A36 1.59936 0.00000 0.00000 -0.00006 -0.00006 1.59930 A37 2.10678 -0.00001 0.00000 -0.00012 -0.00012 2.10666 A38 2.09246 0.00000 0.00000 -0.00005 -0.00005 2.09242 A39 1.99028 0.00001 0.00000 0.00004 0.00004 1.99031 A40 2.03343 0.00001 0.00000 0.00002 0.00002 2.03345 A41 2.14283 0.00001 0.00000 0.00004 0.00004 2.14287 A42 2.10691 -0.00002 0.00000 -0.00006 -0.00006 2.10685 A43 2.12907 0.00000 0.00000 -0.00008 -0.00008 2.12899 A44 2.01861 0.00001 0.00000 0.00007 0.00007 2.01868 A45 2.13417 -0.00001 0.00000 0.00000 0.00000 2.13417 A46 2.12907 0.00000 0.00000 -0.00008 -0.00008 2.12899 A47 2.01861 0.00001 0.00000 0.00006 0.00007 2.01868 A48 2.13417 -0.00001 0.00000 0.00000 0.00000 2.13417 D1 -0.88905 0.00000 0.00000 -0.00016 -0.00016 -0.88921 D2 2.70143 -0.00002 0.00000 -0.00026 -0.00026 2.70117 D3 0.92091 0.00002 0.00000 0.00011 0.00011 0.92102 D4 1.23161 0.00000 0.00000 -0.00011 -0.00011 1.23150 D5 -1.46110 -0.00002 0.00000 -0.00021 -0.00021 -1.46131 D6 3.04157 0.00002 0.00000 0.00016 0.00016 3.04173 D7 -3.07857 -0.00001 0.00000 -0.00013 -0.00013 -3.07871 D8 0.51190 -0.00002 0.00000 -0.00023 -0.00023 0.51168 D9 -1.26862 0.00002 0.00000 0.00014 0.00014 -1.26847 D10 0.88900 0.00000 0.00000 0.00022 0.00022 0.88922 D11 -2.70142 0.00002 0.00000 0.00025 0.00025 -2.70117 D12 -0.92094 -0.00002 0.00000 -0.00009 -0.00009 -0.92103 D13 -1.23166 0.00000 0.00000 0.00017 0.00017 -1.23149 D14 1.46110 0.00002 0.00000 0.00020 0.00020 1.46131 D15 -3.04160 -0.00002 0.00000 -0.00014 -0.00014 -3.04173 D16 3.07852 0.00001 0.00000 0.00019 0.00019 3.07871 D17 -0.51190 0.00002 0.00000 0.00022 0.00022 -0.51168 D18 1.26859 -0.00002 0.00000 -0.00012 -0.00012 1.26847 D19 2.92970 0.00001 0.00000 0.00031 0.00031 2.93001 D20 -0.34095 0.00001 0.00000 0.00015 0.00015 -0.34080 D21 0.23911 -0.00001 0.00000 0.00023 0.00023 0.23934 D22 -3.03154 0.00000 0.00000 0.00007 0.00007 -3.03147 D23 -1.73729 0.00002 0.00000 0.00033 0.00033 -1.73696 D24 1.27525 0.00002 0.00000 0.00017 0.00017 1.27542 D25 2.85073 -0.00001 0.00000 -0.00002 -0.00002 2.85071 D26 0.68137 0.00000 0.00000 -0.00002 -0.00002 0.68136 D27 -1.43063 0.00000 0.00000 0.00005 0.00005 -1.43058 D28 -1.26186 -0.00001 0.00000 -0.00004 -0.00004 -1.26190 D29 2.85197 0.00000 0.00000 -0.00004 -0.00004 2.85193 D30 0.73997 0.00001 0.00000 0.00002 0.00002 0.73999 D31 0.98939 -0.00002 0.00000 -0.00015 -0.00015 0.98924 D32 -1.17997 -0.00002 0.00000 -0.00014 -0.00014 -1.18011 D33 2.99122 -0.00001 0.00000 -0.00008 -0.00008 2.99113 D34 0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00000 D35 -3.01202 0.00000 0.00000 0.00016 0.00016 -3.01186 D36 3.01203 0.00000 0.00000 -0.00018 -0.00018 3.01185 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 0.34093 -0.00001 0.00000 -0.00013 -0.00013 0.34080 D39 -2.92971 -0.00001 0.00000 -0.00030 -0.00030 -2.93001 D40 3.03158 0.00000 0.00000 -0.00011 -0.00011 3.03147 D41 -0.23906 0.00001 0.00000 -0.00029 -0.00029 -0.23935 D42 -1.27522 -0.00002 0.00000 -0.00019 -0.00019 -1.27541 D43 1.73733 -0.00002 0.00000 -0.00036 -0.00036 1.73696 D44 -0.68138 0.00000 0.00000 0.00003 0.00003 -0.68135 D45 -2.85073 0.00001 0.00000 0.00003 0.00003 -2.85071 D46 1.43062 0.00000 0.00000 -0.00004 -0.00004 1.43058 D47 -2.85197 0.00000 0.00000 0.00005 0.00005 -2.85193 D48 1.26186 0.00001 0.00000 0.00005 0.00005 1.26191 D49 -0.73997 -0.00001 0.00000 -0.00002 -0.00002 -0.73999 D50 1.17996 0.00002 0.00000 0.00015 0.00015 1.18011 D51 -0.98940 0.00002 0.00000 0.00015 0.00015 -0.98924 D52 -2.99123 0.00001 0.00000 0.00009 0.00009 -2.99114 D53 -1.74187 0.00001 0.00000 0.00092 0.00092 -1.74095 D54 0.17500 0.00001 0.00000 0.00108 0.00108 0.17608 D55 2.86439 0.00001 0.00000 0.00085 0.00085 2.86524 D56 1.40692 0.00001 0.00000 0.00105 0.00105 1.40797 D57 -2.95939 0.00001 0.00000 0.00121 0.00121 -2.95818 D58 -0.27000 0.00001 0.00000 0.00098 0.00098 -0.26902 D59 -0.17740 -0.00001 0.00000 -0.00111 -0.00111 -0.17851 D60 3.01844 0.00000 0.00000 -0.00085 -0.00085 3.01760 D61 2.95715 -0.00001 0.00000 -0.00124 -0.00124 2.95591 D62 -0.13019 -0.00001 0.00000 -0.00098 -0.00098 -0.13117 D63 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D64 1.89513 0.00000 0.00000 0.00038 0.00038 1.89551 D65 -1.72472 0.00001 0.00000 0.00008 0.00008 -1.72463 D66 -1.89516 0.00000 0.00000 -0.00035 -0.00035 -1.89551 D67 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D68 2.66331 0.00000 0.00000 -0.00027 -0.00027 2.66304 D69 1.72476 -0.00001 0.00000 -0.00013 -0.00013 1.72463 D70 -2.66330 0.00000 0.00000 0.00025 0.00025 -2.66305 D71 0.00004 0.00000 0.00000 -0.00005 -0.00005 -0.00001 D72 1.74187 -0.00001 0.00000 -0.00092 -0.00092 1.74095 D73 -1.40693 -0.00001 0.00000 -0.00104 -0.00104 -1.40798 D74 -0.17496 -0.00001 0.00000 -0.00112 -0.00112 -0.17608 D75 2.95943 -0.00001 0.00000 -0.00125 -0.00125 2.95818 D76 -2.86441 -0.00001 0.00000 -0.00082 -0.00082 -2.86523 D77 0.26998 -0.00001 0.00000 -0.00095 -0.00095 0.26903 D78 0.17739 0.00001 0.00000 0.00113 0.00113 0.17851 D79 -3.01846 0.00000 0.00000 0.00086 0.00086 -3.01760 D80 -2.95715 0.00001 0.00000 0.00125 0.00125 -2.95591 D81 0.13019 0.00001 0.00000 0.00098 0.00098 0.13117 D82 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D83 3.08375 0.00000 0.00000 -0.00028 -0.00028 3.08347 D84 -3.08375 0.00000 0.00000 0.00028 0.00028 -3.08347 D85 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.002027 0.001800 NO RMS Displacement 0.000537 0.001200 YES Predicted change in Energy=-1.682342D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.408881 0.003329 -0.511156 2 1 0 2.431856 0.003418 -1.602281 3 1 0 3.450926 0.004745 -0.150780 4 6 0 1.679114 1.156689 0.139881 5 1 0 1.862109 2.198338 -0.100975 6 6 0 1.258726 0.701274 1.401511 7 1 0 0.872379 1.330347 2.195860 8 6 0 1.682293 -1.152105 0.139760 9 1 0 1.868160 -2.193221 -0.101201 10 6 0 1.260655 -0.697980 1.401440 11 1 0 0.876044 -1.328197 2.195723 12 6 0 -1.110680 1.459354 -0.360694 13 6 0 -0.080276 0.704979 -1.109392 14 6 0 -0.078339 -0.705099 -1.109468 15 6 0 -1.106668 -1.462381 -0.360850 16 6 0 -1.973991 -0.675227 0.557720 17 6 0 -1.975838 0.669721 0.557792 18 1 0 0.339962 1.246835 -1.951764 19 1 0 0.343380 -1.245707 -1.951901 20 1 0 -2.641713 -1.256871 1.188722 21 1 0 -2.645156 1.249462 1.188856 22 8 0 -1.258775 -2.674181 -0.481786 23 8 0 -1.266114 2.670744 -0.481499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091367 0.000000 3 H 1.102602 1.773516 0.000000 4 C 1.512167 2.220762 2.133255 0.000000 5 H 2.298972 2.719597 2.708998 1.084680 0.000000 6 C 2.338435 3.299395 2.774978 1.405646 2.205162 7 H 3.383747 4.314925 3.729993 2.215407 2.647343 8 C 1.512167 2.220762 2.133256 2.308797 3.363890 9 H 2.298972 2.719598 2.708997 3.363890 4.391564 10 C 2.338435 3.299395 2.774977 2.281762 3.317779 11 H 3.383747 4.314925 3.729991 3.323563 4.322453 12 C 3.811818 4.026270 4.792516 2.850462 3.074253 13 C 2.654449 2.654418 3.725407 2.204581 2.649507 14 C 2.654451 2.654418 3.725409 2.848819 3.634879 15 C 3.811821 4.026272 4.792521 3.856274 4.720386 16 C 4.562072 4.953549 5.513081 4.108003 4.838070 17 C 4.562071 4.953549 5.513080 3.710858 4.183358 18 H 2.811065 2.458505 3.803213 2.485243 2.578316 19 H 2.811073 2.458511 3.803224 3.454164 4.194510 20 H 5.475965 5.926139 6.364448 5.059140 5.821186 21 H 5.475964 5.926139 6.364446 4.450649 4.783249 22 O 4.541103 4.695295 5.428397 4.867569 5.798825 23 O 4.541098 4.695292 5.428388 3.369398 3.186495 6 7 8 9 10 6 C 0.000000 7 H 1.084429 0.000000 8 C 2.281763 3.323564 0.000000 9 H 3.317779 4.322453 1.084680 0.000000 10 C 1.399256 2.212685 1.405647 2.205161 0.000000 11 H 2.212684 2.658547 2.215408 2.647342 1.084429 12 C 3.048629 3.238075 3.856277 4.720395 3.658201 13 C 2.845624 3.496187 2.848823 3.634889 3.173431 14 C 3.173428 3.996510 2.204588 2.649522 2.845630 15 C 3.658198 4.272321 2.850471 3.074272 3.048638 16 C 3.613475 3.848071 3.710865 4.183373 3.342950 17 C 3.342943 3.351423 4.108008 4.838082 3.613480 18 H 3.519406 4.182490 3.454163 4.194516 3.984214 19 H 3.984215 4.911193 2.485256 2.578338 3.519417 20 H 4.369558 4.478490 4.450655 4.783263 3.947922 21 H 3.947915 3.659734 5.059145 5.821197 4.369563 22 O 4.612843 5.267623 3.369408 3.186516 3.714759 23 O 3.714749 3.679411 4.867571 5.798832 4.612843 11 12 13 14 15 11 H 0.000000 12 C 4.272327 0.000000 13 C 3.996516 1.480325 0.000000 14 C 3.496196 2.512220 1.410080 0.000000 15 C 3.238089 2.921738 2.512219 1.480326 0.000000 16 C 3.351436 2.478956 2.875828 2.524659 1.488500 17 C 3.848081 1.488501 2.524659 2.875829 2.478956 18 H 4.911194 2.163569 1.086185 2.166676 3.458843 19 H 4.182502 3.458842 2.166676 1.086185 2.163569 20 H 3.659748 3.481757 3.961205 3.486691 2.190839 21 H 4.478499 2.190839 3.486691 3.961206 3.481756 22 O 3.679426 4.137959 3.633383 2.380062 1.227281 23 O 5.267626 1.227281 2.380062 3.633383 4.137959 16 17 18 19 20 16 C 0.000000 17 C 1.344950 0.000000 18 H 3.917424 3.463216 0.000000 19 H 3.463215 3.917423 2.492545 0.000000 20 H 1.087349 2.133828 5.002158 4.332946 0.000000 21 H 2.133828 1.087348 4.332947 5.002157 2.506335 22 O 2.363879 3.574435 4.482316 2.601668 2.590730 23 O 3.574435 2.363879 2.601668 4.482315 4.484202 21 22 23 21 H 0.000000 22 O 4.484202 0.000000 23 O 2.590731 5.344929 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.385845 0.000003 -0.658617 2 1 0 -2.330580 0.000004 -1.748583 3 1 0 -3.451035 0.000001 -0.373832 4 6 0 -1.706181 -1.154395 0.042860 5 1 0 -1.872873 -2.195778 -0.210646 6 6 0 -1.376649 -0.699626 1.331439 7 1 0 -1.049073 -1.329272 2.151332 8 6 0 -1.706184 1.154402 0.042863 9 1 0 -1.872883 2.195785 -0.210639 10 6 0 -1.376653 0.699630 1.331442 11 1 0 -1.049080 1.329274 2.151337 12 6 0 1.111893 -1.460871 -0.256580 13 6 0 0.138816 -0.705039 -1.077069 14 6 0 0.138819 0.705041 -1.077070 15 6 0 1.111901 1.460867 -0.256580 16 6 0 1.910099 0.672471 0.721655 17 6 0 1.910096 -0.672478 0.721655 18 1 0 -0.220725 -1.246272 -1.947469 19 1 0 -0.220714 1.246273 -1.947473 20 1 0 2.531688 1.253163 1.398967 21 1 0 2.531683 -1.253172 1.398967 22 8 0 1.273940 2.672463 -0.366122 23 8 0 1.273926 -2.672467 -0.366121 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0448457 0.9889837 0.6659479 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 776.2867121938 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= 215 RedAO= T EigKep= 6.20D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hp814\Desktop\YR3 Computational Lab\Transition state\Exercise 2\28.10.2016\Endo\TS at the B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000010 0.000010 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) = -575.529147515 A.U. after 8 cycles NFock= 8 Conv=0.66D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003019 -0.000000124 0.000001155 2 1 -0.000000906 0.000000037 -0.000000975 3 1 -0.000000394 -0.000000033 -0.000000457 4 6 0.000001033 -0.000005681 -0.000015672 5 1 0.000000372 0.000000888 0.000004083 6 6 -0.000006498 -0.000004653 -0.000005185 7 1 -0.000001106 0.000000097 0.000000177 8 6 0.000001231 0.000006320 -0.000014807 9 1 0.000000135 -0.000000924 0.000003792 10 6 -0.000007038 0.000004391 -0.000006084 11 1 -0.000001170 -0.000000127 0.000000182 12 6 -0.000000408 -0.000001672 0.000002529 13 6 0.000005576 0.000010847 0.000009684 14 6 0.000005001 -0.000011009 0.000009388 15 6 0.000000130 0.000001562 0.000002446 16 6 0.000002679 -0.000002437 0.000002204 17 6 0.000002745 0.000002460 0.000002151 18 1 -0.000001343 -0.000000439 0.000000036 19 1 -0.000000945 0.000000350 0.000000406 20 1 0.000000079 0.000000479 0.000001148 21 1 0.000000121 -0.000000446 0.000001162 22 8 -0.000001194 -0.000000055 0.000001320 23 8 -0.000001118 0.000000168 0.000001316 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015672 RMS 0.000004387 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013422 RMS 0.000003042 Search for a saddle point. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.02707 0.00324 0.00540 0.00698 0.00832 Eigenvalues --- 0.01177 0.01227 0.01446 0.01520 0.01854 Eigenvalues --- 0.02000 0.02173 0.02213 0.02756 0.03100 Eigenvalues --- 0.03338 0.03521 0.03709 0.03978 0.04174 Eigenvalues --- 0.04458 0.04568 0.05151 0.05307 0.05532 Eigenvalues --- 0.06307 0.07483 0.07629 0.09402 0.09496 Eigenvalues --- 0.10228 0.10423 0.10924 0.11855 0.13842 Eigenvalues --- 0.15733 0.15921 0.17534 0.20358 0.21242 Eigenvalues --- 0.22506 0.24130 0.24789 0.28125 0.29725 Eigenvalues --- 0.30811 0.31291 0.31395 0.33370 0.33442 Eigenvalues --- 0.34367 0.34481 0.35021 0.35100 0.38293 Eigenvalues --- 0.38367 0.38416 0.38590 0.40291 0.41662 Eigenvalues --- 0.59101 0.87834 0.88023 Eigenvectors required to have negative eigenvalues: R12 R7 D68 D70 D17 1 0.55549 0.55389 0.15696 -0.15686 0.14810 D8 D77 D58 D14 D5 1 -0.14803 -0.11850 0.11822 0.11114 -0.11111 RFO step: Lambda0=5.168484613D-09 Lambda=-1.38692782D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00010642 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06238 0.00000 0.00000 0.00000 0.00000 2.06239 R2 2.08362 0.00000 0.00000 0.00000 0.00000 2.08362 R3 2.85758 0.00000 0.00000 -0.00002 -0.00002 2.85756 R4 2.85758 0.00000 0.00000 -0.00002 -0.00002 2.85756 R5 2.04975 0.00000 0.00000 0.00000 0.00000 2.04975 R6 2.65629 0.00000 0.00000 -0.00003 -0.00003 2.65625 R7 4.16605 -0.00001 0.00000 0.00016 0.00016 4.16622 R8 2.04927 0.00000 0.00000 0.00000 0.00000 2.04928 R9 2.64421 -0.00001 0.00000 0.00001 0.00001 2.64422 R10 2.04975 0.00000 0.00000 0.00000 0.00000 2.04975 R11 2.65629 0.00000 0.00000 -0.00004 -0.00004 2.65625 R12 4.16607 -0.00001 0.00000 0.00016 0.00016 4.16623 R13 2.04927 0.00000 0.00000 0.00000 0.00000 2.04928 R14 2.79741 0.00000 0.00000 0.00000 0.00000 2.79741 R15 2.81286 0.00000 0.00000 0.00000 0.00000 2.81285 R16 2.31923 0.00000 0.00000 0.00000 0.00000 2.31923 R17 2.66466 0.00001 0.00000 -0.00002 -0.00002 2.66464 R18 2.05259 0.00000 0.00000 0.00000 0.00000 2.05259 R19 2.79741 0.00000 0.00000 -0.00001 -0.00001 2.79740 R20 2.05259 0.00000 0.00000 0.00000 0.00000 2.05259 R21 2.81286 0.00000 0.00000 0.00000 0.00000 2.81285 R22 2.31923 0.00000 0.00000 0.00000 0.00000 2.31923 R23 2.54159 0.00000 0.00000 0.00000 0.00000 2.54159 R24 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R25 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 A1 1.88270 0.00000 0.00000 0.00000 0.00000 1.88270 A2 2.02699 0.00000 0.00000 0.00000 0.00000 2.02699 A3 2.02699 0.00000 0.00000 0.00000 0.00000 2.02699 A4 1.89062 0.00000 0.00000 -0.00001 -0.00001 1.89061 A5 1.89062 0.00000 0.00000 -0.00001 -0.00001 1.89061 A6 1.73714 0.00000 0.00000 0.00002 0.00002 1.73716 A7 2.15969 0.00000 0.00000 0.00003 0.00003 2.15972 A8 1.85838 0.00000 0.00000 0.00003 0.00003 1.85841 A9 1.55569 0.00001 0.00000 0.00003 0.00003 1.55572 A10 2.16626 0.00000 0.00000 -0.00001 -0.00001 2.16625 A11 1.77785 0.00000 0.00000 0.00003 0.00003 1.77788 A12 1.77578 -0.00001 0.00000 -0.00015 -0.00015 1.77563 A13 2.18470 0.00000 0.00000 0.00000 0.00000 2.18470 A14 1.90026 0.00000 0.00000 0.00000 0.00000 1.90026 A15 2.19029 0.00000 0.00000 -0.00001 -0.00001 2.19029 A16 2.15969 0.00000 0.00000 0.00003 0.00003 2.15972 A17 1.85838 0.00000 0.00000 0.00003 0.00003 1.85841 A18 1.55569 0.00001 0.00000 0.00003 0.00003 1.55571 A19 2.16626 0.00000 0.00000 -0.00001 -0.00001 2.16625 A20 1.77786 0.00000 0.00000 0.00002 0.00002 1.77788 A21 1.77578 -0.00001 0.00000 -0.00015 -0.00015 1.77563 A22 1.90026 0.00000 0.00000 0.00000 0.00000 1.90026 A23 2.19029 0.00000 0.00000 -0.00001 -0.00001 2.19029 A24 2.18470 0.00000 0.00000 0.00000 0.00000 2.18470 A25 2.03345 0.00000 0.00000 0.00000 0.00000 2.03344 A26 2.14287 0.00000 0.00000 0.00001 0.00001 2.14287 A27 2.10685 0.00000 0.00000 0.00000 0.00000 2.10685 A28 1.73603 0.00000 0.00000 -0.00004 -0.00004 1.73599 A29 1.77606 0.00000 0.00000 -0.00001 -0.00001 1.77606 A30 1.59929 0.00000 0.00000 -0.00004 -0.00004 1.59925 A31 2.10666 0.00000 0.00000 0.00000 0.00000 2.10666 A32 1.99032 0.00000 0.00000 0.00002 0.00002 1.99034 A33 2.09242 0.00000 0.00000 0.00001 0.00001 2.09243 A34 1.77606 0.00000 0.00000 -0.00001 -0.00001 1.77606 A35 1.73603 0.00000 0.00000 -0.00004 -0.00004 1.73599 A36 1.59930 0.00000 0.00000 -0.00005 -0.00005 1.59925 A37 2.10666 0.00000 0.00000 0.00000 0.00000 2.10666 A38 2.09242 0.00000 0.00000 0.00002 0.00002 2.09243 A39 1.99031 0.00000 0.00000 0.00002 0.00002 1.99034 A40 2.03345 0.00000 0.00000 0.00000 0.00000 2.03344 A41 2.14287 0.00000 0.00000 0.00001 0.00001 2.14287 A42 2.10685 0.00000 0.00000 0.00000 0.00000 2.10685 A43 2.12899 0.00000 0.00000 0.00000 0.00000 2.12899 A44 2.01868 0.00000 0.00000 0.00000 0.00000 2.01868 A45 2.13417 0.00000 0.00000 0.00000 0.00000 2.13417 A46 2.12899 0.00000 0.00000 0.00000 0.00000 2.12899 A47 2.01868 0.00000 0.00000 0.00000 0.00000 2.01868 A48 2.13417 0.00000 0.00000 0.00000 0.00000 2.13417 D1 -0.88921 0.00000 0.00000 -0.00001 -0.00001 -0.88922 D2 2.70117 0.00000 0.00000 -0.00010 -0.00010 2.70107 D3 0.92102 0.00001 0.00000 0.00004 0.00004 0.92107 D4 1.23150 0.00000 0.00000 -0.00002 -0.00002 1.23147 D5 -1.46131 0.00000 0.00000 -0.00011 -0.00011 -1.46142 D6 3.04173 0.00001 0.00000 0.00003 0.00003 3.04176 D7 -3.07871 0.00000 0.00000 -0.00003 -0.00003 -3.07873 D8 0.51168 0.00000 0.00000 -0.00012 -0.00012 0.51156 D9 -1.26847 0.00001 0.00000 0.00003 0.00003 -1.26844 D10 0.88922 0.00000 0.00000 0.00000 0.00000 0.88922 D11 -2.70117 0.00000 0.00000 0.00011 0.00011 -2.70106 D12 -0.92103 -0.00001 0.00000 -0.00004 -0.00004 -0.92107 D13 -1.23149 0.00000 0.00000 0.00001 0.00001 -1.23148 D14 1.46131 0.00000 0.00000 0.00012 0.00012 1.46142 D15 -3.04173 -0.00001 0.00000 -0.00003 -0.00003 -3.04177 D16 3.07871 0.00000 0.00000 0.00002 0.00002 3.07873 D17 -0.51168 0.00000 0.00000 0.00012 0.00012 -0.51156 D18 1.26847 -0.00001 0.00000 -0.00003 -0.00003 1.26844 D19 2.93001 0.00000 0.00000 0.00010 0.00010 2.93011 D20 -0.34080 0.00000 0.00000 0.00008 0.00008 -0.34072 D21 0.23934 0.00000 0.00000 -0.00001 -0.00001 0.23933 D22 -3.03147 0.00000 0.00000 -0.00003 -0.00003 -3.03150 D23 -1.73696 0.00000 0.00000 0.00009 0.00009 -1.73687 D24 1.27542 0.00001 0.00000 0.00007 0.00007 1.27548 D25 2.85071 0.00000 0.00000 -0.00003 -0.00003 2.85068 D26 0.68136 0.00000 0.00000 -0.00002 -0.00002 0.68134 D27 -1.43058 0.00000 0.00000 -0.00002 -0.00002 -1.43060 D28 -1.26190 0.00000 0.00000 0.00001 0.00001 -1.26190 D29 2.85193 0.00000 0.00000 0.00002 0.00002 2.85195 D30 0.73999 0.00000 0.00000 0.00002 0.00002 0.74001 D31 0.98924 0.00000 0.00000 -0.00006 -0.00006 0.98918 D32 -1.18011 0.00000 0.00000 -0.00005 -0.00005 -1.18016 D33 2.99113 0.00000 0.00000 -0.00005 -0.00005 2.99108 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 -3.01186 0.00000 0.00000 0.00002 0.00002 -3.01184 D36 3.01185 0.00000 0.00000 -0.00002 -0.00002 3.01184 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 0.34080 0.00000 0.00000 -0.00008 -0.00008 0.34072 D39 -2.93001 0.00000 0.00000 -0.00010 -0.00010 -2.93011 D40 3.03147 0.00000 0.00000 0.00003 0.00003 3.03150 D41 -0.23935 0.00000 0.00000 0.00002 0.00002 -0.23933 D42 -1.27541 -0.00001 0.00000 -0.00007 -0.00007 -1.27548 D43 1.73696 0.00000 0.00000 -0.00009 -0.00009 1.73688 D44 -0.68135 0.00000 0.00000 0.00001 0.00001 -0.68134 D45 -2.85071 0.00000 0.00000 0.00003 0.00003 -2.85068 D46 1.43058 0.00000 0.00000 0.00002 0.00002 1.43060 D47 -2.85193 0.00000 0.00000 -0.00003 -0.00003 -2.85195 D48 1.26191 0.00000 0.00000 -0.00001 -0.00001 1.26190 D49 -0.73999 0.00000 0.00000 -0.00002 -0.00002 -0.74001 D50 1.18011 0.00000 0.00000 0.00005 0.00005 1.18016 D51 -0.98924 0.00000 0.00000 0.00006 0.00006 -0.98918 D52 -2.99114 0.00000 0.00000 0.00005 0.00005 -2.99109 D53 -1.74095 0.00000 0.00000 0.00008 0.00008 -1.74087 D54 0.17608 0.00000 0.00000 0.00005 0.00005 0.17613 D55 2.86524 0.00000 0.00000 0.00014 0.00014 2.86538 D56 1.40797 0.00000 0.00000 0.00009 0.00009 1.40806 D57 -2.95818 0.00000 0.00000 0.00006 0.00006 -2.95813 D58 -0.26902 0.00000 0.00000 0.00015 0.00015 -0.26888 D59 -0.17851 0.00000 0.00000 -0.00005 -0.00005 -0.17856 D60 3.01760 0.00000 0.00000 -0.00003 -0.00003 3.01757 D61 2.95591 0.00000 0.00000 -0.00006 -0.00006 2.95585 D62 -0.13117 0.00000 0.00000 -0.00003 -0.00003 -0.13120 D63 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D64 1.89551 0.00000 0.00000 -0.00005 -0.00005 1.89546 D65 -1.72463 0.00000 0.00000 0.00006 0.00006 -1.72458 D66 -1.89551 0.00000 0.00000 0.00005 0.00005 -1.89546 D67 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D68 2.66304 0.00000 0.00000 0.00011 0.00011 2.66315 D69 1.72463 0.00000 0.00000 -0.00004 -0.00004 1.72458 D70 -2.66305 0.00000 0.00000 -0.00010 -0.00010 -2.66315 D71 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D72 1.74095 0.00000 0.00000 -0.00008 -0.00008 1.74087 D73 -1.40798 0.00000 0.00000 -0.00009 -0.00009 -1.40807 D74 -0.17608 0.00000 0.00000 -0.00005 -0.00005 -0.17613 D75 2.95818 0.00000 0.00000 -0.00006 -0.00006 2.95813 D76 -2.86523 0.00000 0.00000 -0.00015 -0.00015 -2.86538 D77 0.26903 0.00000 0.00000 -0.00016 -0.00016 0.26887 D78 0.17851 0.00000 0.00000 0.00005 0.00005 0.17856 D79 -3.01760 0.00000 0.00000 0.00002 0.00002 -3.01757 D80 -2.95591 0.00000 0.00000 0.00006 0.00006 -2.95585 D81 0.13117 0.00000 0.00000 0.00003 0.00003 0.13120 D82 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D83 3.08347 0.00000 0.00000 -0.00003 -0.00003 3.08344 D84 -3.08347 0.00000 0.00000 0.00003 0.00003 -3.08344 D85 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000567 0.001800 YES RMS Displacement 0.000106 0.001200 YES Predicted change in Energy=-4.350391D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0914 -DE/DX = 0.0 ! ! R2 R(1,3) 1.1026 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5122 -DE/DX = 0.0 ! ! R4 R(1,8) 1.5122 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0847 -DE/DX = 0.0 ! ! R6 R(4,6) 1.4056 -DE/DX = 0.0 ! ! R7 R(4,13) 2.2046 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0844 -DE/DX = 0.0 ! ! R9 R(6,10) 1.3993 -DE/DX = 0.0 ! ! R10 R(8,9) 1.0847 -DE/DX = 0.0 ! ! R11 R(8,10) 1.4056 -DE/DX = 0.0 ! ! R12 R(8,14) 2.2046 -DE/DX = 0.0 ! ! R13 R(10,11) 1.0844 -DE/DX = 0.0 ! ! R14 R(12,13) 1.4803 -DE/DX = 0.0 ! ! R15 R(12,17) 1.4885 -DE/DX = 0.0 ! ! R16 R(12,23) 1.2273 -DE/DX = 0.0 ! ! R17 R(13,14) 1.4101 -DE/DX = 0.0 ! ! R18 R(13,18) 1.0862 -DE/DX = 0.0 ! ! R19 R(14,15) 1.4803 -DE/DX = 0.0 ! ! R20 R(14,19) 1.0862 -DE/DX = 0.0 ! ! R21 R(15,16) 1.4885 -DE/DX = 0.0 ! ! R22 R(15,22) 1.2273 -DE/DX = 0.0 ! ! R23 R(16,17) 1.3449 -DE/DX = 0.0 ! ! R24 R(16,20) 1.0873 -DE/DX = 0.0 ! ! R25 R(17,21) 1.0873 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.8709 -DE/DX = 0.0 ! ! A2 A(2,1,4) 116.138 -DE/DX = 0.0 ! ! A3 A(2,1,8) 116.138 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.3244 -DE/DX = 0.0 ! ! A5 A(3,1,8) 108.3244 -DE/DX = 0.0 ! ! A6 A(4,1,8) 99.5309 -DE/DX = 0.0 ! ! A7 A(1,4,5) 123.7412 -DE/DX = 0.0 ! ! A8 A(1,4,6) 106.4775 -DE/DX = 0.0 ! ! A9 A(1,4,13) 89.1344 -DE/DX = 0.0 ! ! A10 A(5,4,6) 124.1177 -DE/DX = 0.0 ! ! A11 A(5,4,13) 101.8633 -DE/DX = 0.0 ! ! A12 A(6,4,13) 101.7447 -DE/DX = 0.0 ! ! A13 A(4,6,7) 125.1738 -DE/DX = 0.0 ! ! A14 A(4,6,10) 108.8766 -DE/DX = 0.0 ! ! A15 A(7,6,10) 125.4945 -DE/DX = 0.0 ! ! A16 A(1,8,9) 123.7412 -DE/DX = 0.0 ! ! A17 A(1,8,10) 106.4774 -DE/DX = 0.0 ! ! A18 A(1,8,14) 89.1342 -DE/DX = 0.0 ! ! A19 A(9,8,10) 124.1176 -DE/DX = 0.0 ! ! A20 A(9,8,14) 101.8638 -DE/DX = 0.0 ! ! A21 A(10,8,14) 101.7447 -DE/DX = 0.0 ! ! A22 A(6,10,8) 108.8766 -DE/DX = 0.0 ! ! A23 A(6,10,11) 125.4945 -DE/DX = 0.0 ! ! A24 A(8,10,11) 125.1738 -DE/DX = 0.0 ! ! A25 A(13,12,17) 116.5079 -DE/DX = 0.0 ! ! A26 A(13,12,23) 122.7772 -DE/DX = 0.0 ! ! A27 A(17,12,23) 120.7135 -DE/DX = 0.0 ! ! A28 A(4,13,12) 99.4673 -DE/DX = 0.0 ! ! A29 A(4,13,14) 101.761 -DE/DX = 0.0 ! ! A30 A(4,13,18) 91.6327 -DE/DX = 0.0 ! ! A31 A(12,13,14) 120.7027 -DE/DX = 0.0 ! ! A32 A(12,13,18) 114.0367 -DE/DX = 0.0 ! ! A33 A(14,13,18) 119.8868 -DE/DX = 0.0 ! ! A34 A(8,14,13) 101.7609 -DE/DX = 0.0 ! ! A35 A(8,14,15) 99.4675 -DE/DX = 0.0 ! ! A36 A(8,14,19) 91.6331 -DE/DX = 0.0 ! ! A37 A(13,14,15) 120.7026 -DE/DX = 0.0 ! ! A38 A(13,14,19) 119.8867 -DE/DX = 0.0 ! ! A39 A(15,14,19) 114.0366 -DE/DX = 0.0 ! ! A40 A(14,15,16) 116.5079 -DE/DX = 0.0 ! ! A41 A(14,15,22) 122.7772 -DE/DX = 0.0 ! ! A42 A(16,15,22) 120.7135 -DE/DX = 0.0 ! ! A43 A(15,16,17) 121.9823 -DE/DX = 0.0 ! ! A44 A(15,16,20) 115.6616 -DE/DX = 0.0 ! ! A45 A(17,16,20) 122.2792 -DE/DX = 0.0 ! ! A46 A(12,17,16) 121.9823 -DE/DX = 0.0 ! ! A47 A(12,17,21) 115.6616 -DE/DX = 0.0 ! ! A48 A(16,17,21) 122.2792 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -50.948 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 154.7656 -DE/DX = 0.0 ! ! D3 D(2,1,4,13) 52.7707 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) 70.5595 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) -83.7268 -DE/DX = 0.0 ! ! D6 D(3,1,4,13) 174.2783 -DE/DX = 0.0 ! ! D7 D(8,1,4,5) -176.3968 -DE/DX = 0.0 ! ! D8 D(8,1,4,6) 29.3168 -DE/DX = 0.0 ! ! D9 D(8,1,4,13) -72.6781 -DE/DX = 0.0 ! ! D10 D(2,1,8,9) 50.9483 -DE/DX = 0.0 ! ! D11 D(2,1,8,10) -154.7657 -DE/DX = 0.0 ! ! D12 D(2,1,8,14) -52.7709 -DE/DX = 0.0 ! ! D13 D(3,1,8,9) -70.5592 -DE/DX = 0.0 ! ! D14 D(3,1,8,10) 83.7267 -DE/DX = 0.0 ! ! D15 D(3,1,8,14) -174.2785 -DE/DX = 0.0 ! ! D16 D(4,1,8,9) 176.3971 -DE/DX = 0.0 ! ! D17 D(4,1,8,10) -29.3169 -DE/DX = 0.0 ! ! D18 D(4,1,8,14) 72.6779 -DE/DX = 0.0 ! ! D19 D(1,4,6,7) 167.8773 -DE/DX = 0.0 ! ! D20 D(1,4,6,10) -19.5264 -DE/DX = 0.0 ! ! D21 D(5,4,6,7) 13.7132 -DE/DX = 0.0 ! ! D22 D(5,4,6,10) -173.6905 -DE/DX = 0.0 ! ! D23 D(13,4,6,7) -99.5204 -DE/DX = 0.0 ! ! D24 D(13,4,6,10) 73.076 -DE/DX = 0.0 ! ! D25 D(1,4,13,12) 163.3337 -DE/DX = 0.0 ! ! D26 D(1,4,13,14) 39.0388 -DE/DX = 0.0 ! ! D27 D(1,4,13,18) -81.9663 -DE/DX = 0.0 ! ! D28 D(5,4,13,12) -72.3017 -DE/DX = 0.0 ! ! D29 D(5,4,13,14) 163.4034 -DE/DX = 0.0 ! ! D30 D(5,4,13,18) 42.3983 -DE/DX = 0.0 ! ! D31 D(6,4,13,12) 56.6794 -DE/DX = 0.0 ! ! D32 D(6,4,13,14) -67.6155 -DE/DX = 0.0 ! ! D33 D(6,4,13,18) 171.3794 -DE/DX = 0.0 ! ! D34 D(4,6,10,8) -0.0002 -DE/DX = 0.0 ! ! D35 D(4,6,10,11) -172.5667 -DE/DX = 0.0 ! ! D36 D(7,6,10,8) 172.5666 -DE/DX = 0.0 ! ! D37 D(7,6,10,11) 0.0 -DE/DX = 0.0 ! ! D38 D(1,8,10,6) 19.5267 -DE/DX = 0.0 ! ! D39 D(1,8,10,11) -167.8772 -DE/DX = 0.0 ! ! D40 D(9,8,10,6) 173.6903 -DE/DX = 0.0 ! ! D41 D(9,8,10,11) -13.7135 -DE/DX = 0.0 ! ! D42 D(14,8,10,6) -73.0755 -DE/DX = 0.0 ! ! D43 D(14,8,10,11) 99.5207 -DE/DX = 0.0 ! ! D44 D(1,8,14,13) -39.0387 -DE/DX = 0.0 ! ! D45 D(1,8,14,15) -163.3336 -DE/DX = 0.0 ! ! D46 D(1,8,14,19) 81.9664 -DE/DX = 0.0 ! ! D47 D(9,8,14,13) -163.4033 -DE/DX = 0.0 ! ! D48 D(9,8,14,15) 72.3018 -DE/DX = 0.0 ! ! D49 D(9,8,14,19) -42.3982 -DE/DX = 0.0 ! ! D50 D(10,8,14,13) 67.6154 -DE/DX = 0.0 ! ! D51 D(10,8,14,15) -56.6794 -DE/DX = 0.0 ! ! D52 D(10,8,14,19) -171.3794 -DE/DX = 0.0 ! ! D53 D(17,12,13,4) -99.7492 -DE/DX = 0.0 ! ! D54 D(17,12,13,14) 10.0884 -DE/DX = 0.0 ! ! D55 D(17,12,13,18) 164.1659 -DE/DX = 0.0 ! ! D56 D(23,12,13,4) 80.6709 -DE/DX = 0.0 ! ! D57 D(23,12,13,14) -169.4914 -DE/DX = 0.0 ! ! D58 D(23,12,13,18) -15.4139 -DE/DX = 0.0 ! ! D59 D(13,12,17,16) -10.228 -DE/DX = 0.0 ! ! D60 D(13,12,17,21) 172.8955 -DE/DX = 0.0 ! ! D61 D(23,12,17,16) 169.3611 -DE/DX = 0.0 ! ! D62 D(23,12,17,21) -7.5153 -DE/DX = 0.0 ! ! D63 D(4,13,14,8) 0.0 -DE/DX = 0.0 ! ! D64 D(4,13,14,15) 108.6047 -DE/DX = 0.0 ! ! D65 D(4,13,14,19) -98.8143 -DE/DX = 0.0 ! ! D66 D(12,13,14,8) -108.6047 -DE/DX = 0.0 ! ! D67 D(12,13,14,15) 0.0 -DE/DX = 0.0 ! ! D68 D(12,13,14,19) 152.5811 -DE/DX = 0.0 ! ! D69 D(18,13,14,8) 98.8138 -DE/DX = 0.0 ! ! D70 D(18,13,14,15) -152.5814 -DE/DX = 0.0 ! ! D71 D(18,13,14,19) -0.0004 -DE/DX = 0.0 ! ! D72 D(8,14,15,16) 99.7491 -DE/DX = 0.0 ! ! D73 D(8,14,15,22) -80.6711 -DE/DX = 0.0 ! ! D74 D(13,14,15,16) -10.0885 -DE/DX = 0.0 ! ! D75 D(13,14,15,22) 169.4914 -DE/DX = 0.0 ! ! D76 D(19,14,15,16) -164.1656 -DE/DX = 0.0 ! ! D77 D(19,14,15,22) 15.4143 -DE/DX = 0.0 ! ! D78 D(14,15,16,17) 10.2281 -DE/DX = 0.0 ! ! D79 D(14,15,16,20) -172.8955 -DE/DX = 0.0 ! ! D80 D(22,15,16,17) -169.361 -DE/DX = 0.0 ! ! D81 D(22,15,16,20) 7.5154 -DE/DX = 0.0 ! ! D82 D(15,16,17,12) 0.0 -DE/DX = 0.0 ! ! D83 D(15,16,17,21) 176.6696 -DE/DX = 0.0 ! ! D84 D(20,16,17,12) -176.6697 -DE/DX = 0.0 ! ! D85 D(20,16,17,21) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.408881 0.003329 -0.511156 2 1 0 2.431856 0.003418 -1.602281 3 1 0 3.450926 0.004745 -0.150780 4 6 0 1.679114 1.156689 0.139881 5 1 0 1.862109 2.198338 -0.100975 6 6 0 1.258726 0.701274 1.401511 7 1 0 0.872379 1.330347 2.195860 8 6 0 1.682293 -1.152105 0.139760 9 1 0 1.868160 -2.193221 -0.101201 10 6 0 1.260655 -0.697980 1.401440 11 1 0 0.876044 -1.328197 2.195723 12 6 0 -1.110680 1.459354 -0.360694 13 6 0 -0.080276 0.704979 -1.109392 14 6 0 -0.078339 -0.705099 -1.109468 15 6 0 -1.106668 -1.462381 -0.360850 16 6 0 -1.973991 -0.675227 0.557720 17 6 0 -1.975838 0.669721 0.557792 18 1 0 0.339962 1.246835 -1.951764 19 1 0 0.343380 -1.245707 -1.951901 20 1 0 -2.641713 -1.256871 1.188722 21 1 0 -2.645156 1.249462 1.188856 22 8 0 -1.258775 -2.674181 -0.481786 23 8 0 -1.266114 2.670744 -0.481499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091367 0.000000 3 H 1.102602 1.773516 0.000000 4 C 1.512167 2.220762 2.133255 0.000000 5 H 2.298972 2.719597 2.708998 1.084680 0.000000 6 C 2.338435 3.299395 2.774978 1.405646 2.205162 7 H 3.383747 4.314925 3.729993 2.215407 2.647343 8 C 1.512167 2.220762 2.133256 2.308797 3.363890 9 H 2.298972 2.719598 2.708997 3.363890 4.391564 10 C 2.338435 3.299395 2.774977 2.281762 3.317779 11 H 3.383747 4.314925 3.729991 3.323563 4.322453 12 C 3.811818 4.026270 4.792516 2.850462 3.074253 13 C 2.654449 2.654418 3.725407 2.204581 2.649507 14 C 2.654451 2.654418 3.725409 2.848819 3.634879 15 C 3.811821 4.026272 4.792521 3.856274 4.720386 16 C 4.562072 4.953549 5.513081 4.108003 4.838070 17 C 4.562071 4.953549 5.513080 3.710858 4.183358 18 H 2.811065 2.458505 3.803213 2.485243 2.578316 19 H 2.811073 2.458511 3.803224 3.454164 4.194510 20 H 5.475965 5.926139 6.364448 5.059140 5.821186 21 H 5.475964 5.926139 6.364446 4.450649 4.783249 22 O 4.541103 4.695295 5.428397 4.867569 5.798825 23 O 4.541098 4.695292 5.428388 3.369398 3.186495 6 7 8 9 10 6 C 0.000000 7 H 1.084429 0.000000 8 C 2.281763 3.323564 0.000000 9 H 3.317779 4.322453 1.084680 0.000000 10 C 1.399256 2.212685 1.405647 2.205161 0.000000 11 H 2.212684 2.658547 2.215408 2.647342 1.084429 12 C 3.048629 3.238075 3.856277 4.720395 3.658201 13 C 2.845624 3.496187 2.848823 3.634889 3.173431 14 C 3.173428 3.996510 2.204588 2.649522 2.845630 15 C 3.658198 4.272321 2.850471 3.074272 3.048638 16 C 3.613475 3.848071 3.710865 4.183373 3.342950 17 C 3.342943 3.351423 4.108008 4.838082 3.613480 18 H 3.519406 4.182490 3.454163 4.194516 3.984214 19 H 3.984215 4.911193 2.485256 2.578338 3.519417 20 H 4.369558 4.478490 4.450655 4.783263 3.947922 21 H 3.947915 3.659734 5.059145 5.821197 4.369563 22 O 4.612843 5.267623 3.369408 3.186516 3.714759 23 O 3.714749 3.679411 4.867571 5.798832 4.612843 11 12 13 14 15 11 H 0.000000 12 C 4.272327 0.000000 13 C 3.996516 1.480325 0.000000 14 C 3.496196 2.512220 1.410080 0.000000 15 C 3.238089 2.921738 2.512219 1.480326 0.000000 16 C 3.351436 2.478956 2.875828 2.524659 1.488500 17 C 3.848081 1.488501 2.524659 2.875829 2.478956 18 H 4.911194 2.163569 1.086185 2.166676 3.458843 19 H 4.182502 3.458842 2.166676 1.086185 2.163569 20 H 3.659748 3.481757 3.961205 3.486691 2.190839 21 H 4.478499 2.190839 3.486691 3.961206 3.481756 22 O 3.679426 4.137959 3.633383 2.380062 1.227281 23 O 5.267626 1.227281 2.380062 3.633383 4.137959 16 17 18 19 20 16 C 0.000000 17 C 1.344950 0.000000 18 H 3.917424 3.463216 0.000000 19 H 3.463215 3.917423 2.492545 0.000000 20 H 1.087349 2.133828 5.002158 4.332946 0.000000 21 H 2.133828 1.087348 4.332947 5.002157 2.506335 22 O 2.363879 3.574435 4.482316 2.601668 2.590730 23 O 3.574435 2.363879 2.601668 4.482315 4.484202 21 22 23 21 H 0.000000 22 O 4.484202 0.000000 23 O 2.590731 5.344929 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.385845 0.000003 -0.658617 2 1 0 -2.330580 0.000004 -1.748583 3 1 0 -3.451035 0.000001 -0.373832 4 6 0 -1.706181 -1.154395 0.042860 5 1 0 -1.872873 -2.195778 -0.210646 6 6 0 -1.376649 -0.699626 1.331439 7 1 0 -1.049073 -1.329272 2.151332 8 6 0 -1.706184 1.154402 0.042863 9 1 0 -1.872883 2.195785 -0.210639 10 6 0 -1.376653 0.699630 1.331442 11 1 0 -1.049080 1.329274 2.151337 12 6 0 1.111893 -1.460871 -0.256580 13 6 0 0.138816 -0.705039 -1.077069 14 6 0 0.138819 0.705041 -1.077070 15 6 0 1.111901 1.460867 -0.256580 16 6 0 1.910099 0.672471 0.721655 17 6 0 1.910096 -0.672478 0.721655 18 1 0 -0.220725 -1.246272 -1.947469 19 1 0 -0.220714 1.246273 -1.947473 20 1 0 2.531688 1.253163 1.398967 21 1 0 2.531683 -1.253172 1.398967 22 8 0 1.273940 2.672463 -0.366122 23 8 0 1.273926 -2.672467 -0.366121 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0448457 0.9889837 0.6659479 ********************************************************************** 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) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.13269 -19.13268 -10.27483 -10.27482 -10.22602 Alpha occ. eigenvalues -- -10.22601 -10.21467 -10.21386 -10.21357 -10.20937 Alpha occ. eigenvalues -- -10.20887 -10.20766 -10.20712 -1.03152 -1.02943 Alpha occ. eigenvalues -- -0.88968 -0.83371 -0.76996 -0.72882 -0.72786 Alpha occ. eigenvalues -- -0.68577 -0.62325 -0.58489 -0.57991 -0.54924 Alpha occ. eigenvalues -- -0.53778 -0.49216 -0.48232 -0.46759 -0.46721 Alpha occ. eigenvalues -- -0.44677 -0.41700 -0.40750 -0.40696 -0.40006 Alpha occ. eigenvalues -- -0.39570 -0.39320 -0.39081 -0.37876 -0.37212 Alpha occ. eigenvalues -- -0.32852 -0.28686 -0.25806 -0.25400 -0.25142 Alpha occ. eigenvalues -- -0.24114 Alpha virt. eigenvalues -- -0.09080 -0.03741 -0.02162 0.04090 0.06874 Alpha virt. eigenvalues -- 0.08016 0.10838 0.12069 0.13553 0.13580 Alpha virt. eigenvalues -- 0.15098 0.15136 0.15962 0.17377 0.17488 Alpha virt. eigenvalues -- 0.19698 0.19869 0.20672 0.21914 0.25273 Alpha virt. eigenvalues -- 0.26948 0.29516 0.31833 0.33572 0.34535 Alpha virt. eigenvalues -- 0.36194 0.37929 0.43080 0.44857 0.48425 Alpha virt. eigenvalues -- 0.48559 0.50351 0.51925 0.52833 0.54429 Alpha virt. eigenvalues -- 0.54786 0.56139 0.56699 0.58446 0.60219 Alpha virt. eigenvalues -- 0.61795 0.62438 0.64902 0.65691 0.66459 Alpha virt. eigenvalues -- 0.67570 0.69245 0.72476 0.72863 0.74567 Alpha virt. eigenvalues -- 0.75002 0.76838 0.79224 0.80418 0.81543 Alpha virt. eigenvalues -- 0.82130 0.82604 0.82685 0.83928 0.84247 Alpha virt. eigenvalues -- 0.86571 0.87300 0.88291 0.89339 0.91575 Alpha virt. eigenvalues -- 0.92346 0.92862 0.94906 0.95853 0.96806 Alpha virt. eigenvalues -- 0.99204 1.01522 1.04639 1.05789 1.06981 Alpha virt. eigenvalues -- 1.09267 1.12489 1.14714 1.18147 1.20917 Alpha virt. eigenvalues -- 1.22388 1.23320 1.27425 1.28330 1.34147 Alpha virt. eigenvalues -- 1.35789 1.40069 1.40792 1.41784 1.42123 Alpha virt. eigenvalues -- 1.43717 1.45359 1.48633 1.52252 1.53992 Alpha virt. eigenvalues -- 1.54516 1.62900 1.64041 1.65242 1.70177 Alpha virt. eigenvalues -- 1.77129 1.77527 1.79462 1.83237 1.84511 Alpha virt. eigenvalues -- 1.84720 1.85949 1.89006 1.90255 1.91044 Alpha virt. eigenvalues -- 1.91981 1.92517 1.94246 1.98307 1.98587 Alpha virt. eigenvalues -- 2.02451 2.04221 2.05221 2.08274 2.09859 Alpha virt. eigenvalues -- 2.10508 2.11488 2.13663 2.20201 2.20450 Alpha virt. eigenvalues -- 2.21757 2.24203 2.27768 2.28224 2.30753 Alpha virt. eigenvalues -- 2.32014 2.34410 2.36828 2.40391 2.45222 Alpha virt. eigenvalues -- 2.47126 2.50715 2.57242 2.57977 2.59740 Alpha virt. eigenvalues -- 2.62870 2.62883 2.63412 2.65579 2.66895 Alpha virt. eigenvalues -- 2.68099 2.71168 2.76370 2.83234 2.91143 Alpha virt. eigenvalues -- 2.95541 2.96966 2.97906 3.01621 3.18202 Alpha virt. eigenvalues -- 3.25400 3.99318 4.03186 4.08890 4.18659 Alpha virt. eigenvalues -- 4.25660 4.30665 4.35409 4.36554 4.52476 Alpha virt. eigenvalues -- 4.54455 4.63816 4.66211 4.94522 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.13269 -19.13268 -10.27483 -10.27482 -10.22602 1 1 C 1S 0.00000 0.00000 0.00000 -0.00002 0.00001 2 2S 0.00000 0.00003 0.00000 -0.00015 0.00000 3 2PX 0.00000 -0.00001 0.00000 0.00006 0.00000 4 2PY 0.00003 0.00000 -0.00008 0.00000 0.00029 5 2PZ 0.00000 -0.00003 0.00000 0.00003 0.00000 6 3S -0.00002 -0.00045 0.00001 0.00162 0.00001 7 3PX -0.00001 -0.00024 0.00000 0.00043 0.00000 8 3PY -0.00002 0.00000 -0.00020 0.00000 0.00296 9 3PZ -0.00001 -0.00012 0.00001 0.00090 0.00000 10 4XX 0.00000 0.00000 0.00000 0.00003 0.00000 11 4YY 0.00000 0.00001 0.00000 0.00002 0.00000 12 4ZZ 0.00000 -0.00001 0.00000 0.00003 0.00000 13 4XY 0.00000 0.00000 -0.00003 0.00000 -0.00007 14 4XZ 0.00000 -0.00001 0.00000 0.00003 0.00000 15 4YZ 0.00000 0.00000 -0.00005 0.00000 -0.00012 16 2 H 1S 0.00000 0.00003 0.00000 -0.00004 0.00000 17 2S 0.00000 -0.00005 0.00000 0.00042 0.00000 18 3 H 1S 0.00000 -0.00001 0.00000 -0.00008 0.00000 19 2S 0.00000 -0.00003 0.00000 0.00001 0.00000 20 4 C 1S -0.00003 -0.00003 -0.00005 0.00001 -0.70187 21 2S -0.00016 -0.00010 0.00009 0.00011 -0.03639 22 2PX 0.00000 -0.00003 -0.00015 -0.00007 -0.00022 23 2PY 0.00000 -0.00002 0.00001 0.00008 -0.00053 24 2PZ 0.00000 -0.00001 -0.00006 0.00001 0.00017 25 3S 0.00105 0.00064 -0.00182 -0.00126 0.01955 26 3PX 0.00031 0.00014 -0.00013 0.00025 0.00184 27 3PY 0.00035 0.00031 -0.00118 -0.00126 0.00607 28 3PZ 0.00029 0.00009 -0.00074 -0.00041 0.00147 29 4XX -0.00001 -0.00003 -0.00010 0.00001 0.00609 30 4YY -0.00004 -0.00004 -0.00007 -0.00004 0.00606 31 4ZZ -0.00004 -0.00004 -0.00007 -0.00003 0.00598 32 4XY 0.00002 0.00000 -0.00003 0.00002 0.00007 33 4XZ -0.00001 0.00001 -0.00001 -0.00003 -0.00005 34 4YZ 0.00001 0.00000 0.00001 0.00002 -0.00008 35 5 H 1S -0.00001 0.00001 -0.00004 -0.00007 0.00024 36 2S 0.00006 0.00006 -0.00043 -0.00051 0.00004 37 6 C 1S 0.00001 0.00000 -0.00018 -0.00008 -0.00958 38 2S 0.00007 0.00001 -0.00044 -0.00017 -0.00015 39 2PX -0.00002 -0.00001 -0.00011 -0.00009 -0.00010 40 2PY 0.00000 0.00003 0.00005 0.00001 -0.00009 41 2PZ 0.00002 0.00003 0.00008 0.00000 -0.00007 42 3S -0.00109 -0.00019 0.00417 0.00115 -0.00978 43 3PX 0.00010 0.00004 0.00013 0.00003 0.00114 44 3PY -0.00023 -0.00005 0.00102 -0.00007 -0.00139 45 3PZ 0.00046 0.00013 -0.00174 -0.00055 0.00466 46 4XX 0.00002 -0.00001 -0.00021 -0.00008 0.00020 47 4YY -0.00001 -0.00001 -0.00016 -0.00009 0.00026 48 4ZZ 0.00000 -0.00002 -0.00009 -0.00001 0.00032 49 4XY 0.00000 0.00000 0.00003 -0.00003 0.00006 50 4XZ 0.00001 0.00000 0.00002 0.00002 0.00010 51 4YZ 0.00000 0.00001 -0.00002 0.00000 0.00006 52 7 H 1S -0.00002 -0.00002 -0.00004 -0.00005 -0.00002 53 2S -0.00005 -0.00002 0.00030 0.00003 -0.00087 54 8 C 1S 0.00003 -0.00003 0.00005 0.00000 0.70282 55 2S 0.00015 -0.00012 -0.00009 0.00011 0.03643 56 2PX 0.00000 -0.00003 0.00015 -0.00008 0.00022 57 2PY 0.00000 0.00002 0.00001 -0.00008 -0.00053 58 2PZ 0.00000 -0.00001 0.00006 0.00001 -0.00016 59 3S -0.00098 0.00074 0.00180 -0.00129 -0.01957 60 3PX -0.00029 0.00017 0.00013 0.00025 -0.00184 61 3PY 0.00031 -0.00034 -0.00116 0.00128 0.00607 62 3PZ -0.00028 0.00011 0.00074 -0.00042 -0.00147 63 4XX 0.00001 -0.00003 0.00010 0.00001 -0.00610 64 4YY 0.00004 -0.00005 0.00007 -0.00004 -0.00607 65 4ZZ 0.00004 -0.00004 0.00007 -0.00003 -0.00599 66 4XY 0.00002 0.00000 -0.00003 -0.00002 0.00007 67 4XZ 0.00001 0.00001 0.00001 -0.00003 0.00005 68 4YZ 0.00001 0.00000 0.00001 -0.00002 -0.00008 69 9 H 1S 0.00001 0.00001 0.00004 -0.00007 -0.00024 70 2S -0.00005 0.00007 0.00042 -0.00052 -0.00004 71 10 C 1S -0.00001 0.00000 0.00018 -0.00009 0.00959 72 2S -0.00007 0.00002 0.00044 -0.00017 0.00015 73 2PX 0.00001 -0.00002 0.00011 -0.00009 0.00010 74 2PY 0.00000 -0.00003 0.00005 -0.00001 -0.00009 75 2PZ -0.00001 0.00003 -0.00008 0.00001 0.00007 76 3S 0.00106 -0.00030 -0.00415 0.00122 0.00979 77 3PX -0.00009 0.00005 -0.00013 0.00004 -0.00114 78 3PY -0.00022 0.00007 0.00102 0.00005 -0.00139 79 3PZ -0.00044 0.00018 0.00173 -0.00058 -0.00466 80 4XX -0.00002 -0.00001 0.00021 -0.00008 -0.00020 81 4YY 0.00001 -0.00001 0.00016 -0.00009 -0.00026 82 4ZZ 0.00000 -0.00002 0.00009 -0.00002 -0.00032 83 4XY 0.00000 0.00000 0.00003 0.00003 0.00006 84 4XZ -0.00001 0.00000 -0.00002 0.00002 -0.00010 85 4YZ 0.00000 -0.00001 -0.00002 0.00000 0.00006 86 11 H 1S 0.00002 -0.00002 0.00004 -0.00005 0.00002 87 2S 0.00005 -0.00002 -0.00030 0.00004 0.00087 88 12 C 1S -0.00007 -0.00002 0.70755 0.69680 -0.00002 89 2S 0.00008 0.00025 0.03558 0.03447 0.00001 90 2PX -0.00002 -0.00001 -0.00001 0.00000 -0.00022 91 2PY -0.00005 -0.00001 -0.00031 -0.00042 0.00006 92 2PZ 0.00000 0.00001 0.00004 0.00004 -0.00005 93 3S -0.00078 -0.00177 -0.01286 -0.00823 -0.00035 94 3PX -0.00071 -0.00058 0.00145 0.00100 -0.00032 95 3PY 0.00574 0.00345 -0.01003 -0.00488 0.00220 96 3PZ 0.00054 0.00012 -0.00112 -0.00037 0.00033 97 4XX -0.00009 -0.00004 -0.00643 -0.00650 0.00015 98 4YY -0.00076 -0.00059 -0.00559 -0.00578 0.00004 99 4ZZ -0.00011 -0.00005 -0.00641 -0.00649 0.00004 100 4XY 0.00010 0.00008 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0.69839 120 2PX 0.62189 121 2PY 0.75043 122 2PZ 0.67904 123 3S 0.61000 124 3PX 0.34937 125 3PY 0.19043 126 3PZ 0.32533 127 4XX -0.01394 128 4YY 0.00199 129 4ZZ -0.00315 130 4XY 0.00813 131 4XZ 0.00515 132 4YZ 0.01023 133 15 C 1S 1.99236 134 2S 0.72875 135 2PX 0.61526 136 2PY 0.73578 137 2PZ 0.62335 138 3S 0.38550 139 3PX 0.18927 140 3PY 0.02557 141 3PZ 0.19158 142 4XX -0.01461 143 4YY 0.01115 144 4ZZ -0.01501 145 4XY 0.02782 146 4XZ 0.00550 147 4YZ 0.02903 148 16 C 1S 1.99200 149 2S 0.71655 150 2PX 0.62442 151 2PY 0.78442 152 2PZ 0.64986 153 3S 0.56622 154 3PX 0.33327 155 3PY 0.17895 156 3PZ 0.31250 157 4XX -0.01214 158 4YY 0.00405 159 4ZZ -0.00796 160 4XY 0.00933 161 4XZ 0.00495 162 4YZ 0.01073 163 17 C 1S 1.99200 164 2S 0.71655 165 2PX 0.62442 166 2PY 0.78442 167 2PZ 0.64986 168 3S 0.56622 169 3PX 0.33327 170 3PY 0.17895 171 3PZ 0.31250 172 4XX -0.01214 173 4YY 0.00405 174 4ZZ -0.00796 175 4XY 0.00933 176 4XZ 0.00495 177 4YZ 0.01073 178 18 H 1S 0.52751 179 2S 0.30777 180 19 H 1S 0.52751 181 2S 0.30777 182 20 H 1S 0.52756 183 2S 0.31305 184 21 H 1S 0.52756 185 2S 0.31305 186 22 O 1S 1.99242 187 2S 0.90551 188 2PX 0.96435 189 2PY 0.91600 190 2PZ 0.98051 191 3S 1.06347 192 3PX 0.61538 193 3PY 0.44693 194 3PZ 0.62244 195 4XX -0.01269 196 4YY -0.00044 197 4ZZ -0.01312 198 4XY 0.00848 199 4XZ 0.00037 200 4YZ 0.00830 201 23 O 1S 1.99242 202 2S 0.90551 203 2PX 0.96435 204 2PY 0.91600 205 2PZ 0.98051 206 3S 1.06347 207 3PX 0.61538 208 3PY 0.44693 209 3PZ 0.62244 210 4XX -0.01269 211 4YY -0.00044 212 4ZZ -0.01312 213 4XY 0.00848 214 4XZ 0.00037 215 4YZ 0.00830 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.117049 0.368122 0.344235 0.361802 -0.039364 -0.067753 2 H 0.368122 0.566598 -0.031425 -0.034352 -0.001140 0.005414 3 H 0.344235 -0.031425 0.557172 -0.026297 0.000077 -0.002228 4 C 0.361802 -0.034352 -0.026297 5.066764 0.366381 0.518832 5 H -0.039364 -0.001140 0.000077 0.366381 0.552391 -0.039634 6 C -0.067753 0.005414 -0.002228 0.518832 -0.039634 4.903748 7 H 0.006373 -0.000115 -0.000212 -0.049442 -0.003435 0.370581 8 C 0.361801 -0.034352 -0.026297 -0.072732 0.004904 -0.052842 9 H -0.039364 -0.001140 0.000077 0.004904 -0.000131 0.007082 10 C -0.067752 0.005414 -0.002228 -0.052843 0.007082 0.529001 11 H 0.006373 -0.000115 -0.000212 0.006253 -0.000109 -0.046843 12 C 0.001508 0.000334 -0.000029 -0.003648 -0.001178 -0.005183 13 C -0.026552 -0.002932 0.003419 0.104989 -0.014861 -0.002853 14 C -0.026552 -0.002933 0.003419 -0.030005 0.001992 -0.028236 15 C 0.001508 0.000334 -0.000029 -0.000585 -0.000005 -0.001259 16 C 0.000121 -0.000006 -0.000002 -0.001294 -0.000030 0.000805 17 C 0.000121 -0.000006 -0.000002 -0.001227 0.000093 0.004816 18 H -0.003129 0.001509 0.000053 -0.008524 -0.000165 0.000742 19 H -0.003129 0.001509 0.000053 0.000560 -0.000070 0.000592 20 H 0.000000 0.000000 0.000000 0.000009 0.000000 0.000056 21 H 0.000000 0.000000 0.000000 -0.000037 -0.000002 -0.000106 22 O 0.000126 0.000000 -0.000001 -0.000009 0.000000 0.000091 23 O 0.000126 0.000000 -0.000001 -0.003074 0.002478 -0.001457 7 8 9 10 11 12 1 C 0.006373 0.361801 -0.039364 -0.067752 0.006373 0.001508 2 H -0.000115 -0.034352 -0.001140 0.005414 -0.000115 0.000334 3 H -0.000212 -0.026297 0.000077 -0.002228 -0.000212 -0.000029 4 C -0.049442 -0.072732 0.004904 -0.052843 0.006253 -0.003648 5 H -0.003435 0.004904 -0.000131 0.007082 -0.000109 -0.001178 6 C 0.370581 -0.052842 0.007082 0.529001 -0.046843 -0.005183 7 H 0.567625 0.006253 -0.000109 -0.046843 -0.003208 0.000956 8 C 0.006253 5.066762 0.366381 0.518831 -0.049441 -0.000585 9 H -0.000109 0.366381 0.552391 -0.039634 -0.003435 -0.000005 10 C -0.046843 0.518831 -0.039634 4.903748 0.370581 -0.001259 11 H -0.003208 -0.049441 -0.003435 0.370581 0.567625 -0.000054 12 C 0.000956 -0.000585 -0.000005 -0.001259 -0.000054 4.384215 13 C -0.000038 -0.030004 0.001992 -0.028236 -0.000308 0.353401 14 C -0.000308 0.104989 -0.014861 -0.002852 -0.000038 -0.005437 15 C -0.000054 -0.003648 -0.001178 -0.005183 0.000956 -0.016945 16 C 0.000129 -0.001226 0.000093 0.004816 0.000540 -0.013093 17 C 0.000540 -0.001294 -0.000030 0.000804 0.000129 0.370909 18 H -0.000049 0.000560 -0.000070 0.000592 0.000005 -0.027287 19 H 0.000005 -0.008524 -0.000165 0.000742 -0.000049 0.002153 20 H -0.000001 -0.000037 -0.000002 -0.000106 0.000064 0.003231 21 H 0.000064 0.000009 0.000000 0.000056 -0.000001 -0.031799 22 O 0.000000 -0.003073 0.002478 -0.001457 0.000040 -0.000098 23 O 0.000040 -0.000009 0.000000 0.000091 0.000000 0.521194 13 14 15 16 17 18 1 C -0.026552 -0.026552 0.001508 0.000121 0.000121 -0.003129 2 H -0.002932 -0.002933 0.000334 -0.000006 -0.000006 0.001509 3 H 0.003419 0.003419 -0.000029 -0.000002 -0.000002 0.000053 4 C 0.104989 -0.030005 -0.000585 -0.001294 -0.001227 -0.008524 5 H -0.014861 0.001992 -0.000005 -0.000030 0.000093 -0.000165 6 C -0.002853 -0.028236 -0.001259 0.000805 0.004816 0.000742 7 H -0.000038 -0.000308 -0.000054 0.000129 0.000540 -0.000049 8 C -0.030004 0.104989 -0.003648 -0.001226 -0.001294 0.000560 9 H 0.001992 -0.014861 -0.001178 0.000093 -0.000030 -0.000070 10 C -0.028236 -0.002852 -0.005183 0.004816 0.000804 0.000592 11 H -0.000308 -0.000038 0.000956 0.000540 0.000129 0.000005 12 C 0.353401 -0.005437 -0.016945 -0.013093 0.370909 -0.027287 13 C 5.440538 0.298380 -0.005437 -0.001273 -0.112898 0.343348 14 C 0.298380 5.440536 0.353402 -0.112898 -0.001274 -0.033389 15 C -0.005437 0.353402 4.384215 0.370909 -0.013093 0.002153 16 C -0.001273 -0.112898 0.370909 5.250492 0.418629 -0.000511 17 C -0.112898 -0.001274 -0.013093 0.418629 5.250492 0.006578 18 H 0.343348 -0.033389 0.002153 -0.000511 0.006578 0.557402 19 H -0.033389 0.343348 -0.027287 0.006578 -0.000511 -0.006739 20 H -0.000725 0.007115 -0.031799 0.341332 -0.035023 0.000017 21 H 0.007115 -0.000725 0.003231 -0.035023 0.341332 -0.000159 22 O 0.005149 -0.072884 0.521194 -0.067772 0.005855 -0.000055 23 O -0.072884 0.005149 -0.000098 0.005855 -0.067772 0.002396 19 20 21 22 23 1 C -0.003129 0.000000 0.000000 0.000126 0.000126 2 H 0.001509 0.000000 0.000000 0.000000 0.000000 3 H 0.000053 0.000000 0.000000 -0.000001 -0.000001 4 C 0.000560 0.000009 -0.000037 -0.000009 -0.003074 5 H -0.000070 0.000000 -0.000002 0.000000 0.002478 6 C 0.000592 0.000056 -0.000106 0.000091 -0.001457 7 H 0.000005 -0.000001 0.000064 0.000000 0.000040 8 C -0.008524 -0.000037 0.000009 -0.003073 -0.000009 9 H -0.000165 -0.000002 0.000000 0.002478 0.000000 10 C 0.000742 -0.000106 0.000056 -0.001457 0.000091 11 H -0.000049 0.000064 -0.000001 0.000040 0.000000 12 C 0.002153 0.003231 -0.031799 -0.000098 0.521194 13 C -0.033389 -0.000725 0.007115 0.005149 -0.072884 14 C 0.343348 0.007115 -0.000725 -0.072884 0.005149 15 C -0.027287 -0.031799 0.003231 0.521194 -0.000098 16 C 0.006578 0.341332 -0.035023 -0.067772 0.005855 17 C -0.000511 -0.035023 0.341332 0.005855 -0.067772 18 H -0.006739 0.000017 -0.000159 -0.000055 0.002396 19 H 0.557402 -0.000159 0.000017 0.002396 -0.000055 20 H -0.000159 0.561665 -0.006952 0.001997 -0.000069 21 H 0.000017 -0.006952 0.561665 -0.000069 0.001997 22 O 0.002396 0.001997 -0.000069 8.104010 0.000000 23 O -0.000055 -0.000069 0.001997 0.000000 8.104010 Mulliken charges: 1 1 C -0.295670 2 H 0.159277 3 H 0.180460 4 C -0.146425 5 H 0.164724 6 C -0.093365 7 H 0.151246 8 C -0.146424 9 H 0.164723 10 C -0.093365 11 H 0.151246 12 C 0.468700 13 C -0.225939 14 C -0.225938 15 C 0.468699 16 C -0.167171 17 C -0.167171 18 H 0.164724 19 H 0.164724 20 H 0.159389 21 H 0.159389 22 O -0.497917 23 O -0.497917 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.044068 4 C 0.018299 6 C 0.057882 8 C 0.018299 10 C 0.057881 12 C 0.468700 13 C -0.061215 14 C -0.061214 15 C 0.468699 16 C -0.007782 17 C -0.007782 22 O -0.497917 23 O -0.497917 Electronic spatial extent (au): = 1884.5991 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.0305 Y= 0.0000 Z= 1.0150 Tot= 3.1959 Quadrupole moment (field-independent basis, Debye-Ang): XX= -70.8588 YY= -90.9024 ZZ= -68.8674 XY= -0.0001 XZ= 5.1611 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.0174 YY= -14.0262 ZZ= 8.0088 XY= -0.0001 XZ= 5.1611 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.1678 YYY= 0.0001 ZZZ= -0.9498 XYY= -31.0558 XXY= -0.0001 XXZ= 1.2948 XZZ= 3.5491 YZZ= 0.0000 YYZ= 10.3251 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1077.9900 YYYY= -1090.7889 ZZZZ= -386.0638 XXXY= -0.0003 XXXZ= 34.4032 YYYX= -0.0004 YYYZ= 0.0000 ZZZX= 7.6172 ZZZY= 0.0000 XXYY= -360.7434 XXZZ= -246.9334 YYZZ= -210.5963 XXYZ= 0.0001 YYXZ= 16.1757 ZZXY= 0.0000 N-N= 7.762867121938D+02 E-N=-2.891328799141D+03 KE= 5.702169985305D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.132687 29.025291 2 O -19.132684 29.027016 3 O -10.274830 15.888067 4 O -10.274819 15.885391 5 O -10.226025 15.889404 6 O -10.226013 15.886173 7 O -10.214672 15.872835 8 O -10.213865 15.886965 9 O -10.213565 15.884226 10 O -10.209365 15.880418 11 O -10.208867 15.891830 12 O -10.207659 15.875955 13 O -10.207120 15.886299 14 O -1.031518 2.599184 15 O -1.029426 2.647076 16 O -0.889677 1.403030 17 O -0.833708 1.611693 18 O -0.769956 1.577952 19 O -0.728819 1.512709 20 O -0.727858 1.554113 21 O -0.685766 1.855268 22 O -0.623252 1.412358 23 O -0.584887 1.486050 24 O -0.579907 1.376925 25 O -0.549244 1.335758 26 O -0.537783 0.982746 27 O -0.492162 1.409408 28 O -0.482318 1.660283 29 O -0.467586 1.060921 30 O -0.467210 1.593699 31 O -0.446774 1.187497 32 O -0.417005 2.128804 33 O -0.407498 1.353670 34 O -0.406957 1.311343 35 O -0.400060 1.633183 36 O -0.395699 1.353826 37 O -0.393202 1.495936 38 O -0.390813 1.748594 39 O -0.378756 1.566620 40 O -0.372115 1.423883 41 O -0.328524 1.280464 42 O -0.286863 1.379692 43 O -0.258061 1.592617 44 O -0.254001 1.804150 45 O -0.251416 1.980408 46 O -0.241143 2.008771 47 V -0.090796 1.805109 48 V -0.037407 1.483856 49 V -0.021621 1.392540 50 V 0.040898 1.917993 51 V 0.068740 1.618413 52 V 0.080164 0.951101 53 V 0.108376 1.001839 54 V 0.120686 0.990394 55 V 0.135534 1.044283 56 V 0.135805 1.294266 57 V 0.150975 1.218454 58 V 0.151360 1.184663 59 V 0.159623 1.496467 60 V 0.173768 1.333279 61 V 0.174876 1.295633 62 V 0.196985 1.530974 63 V 0.198690 1.664813 64 V 0.206719 1.324330 65 V 0.219136 1.582710 66 V 0.252732 1.680444 67 V 0.269475 1.445152 68 V 0.295165 1.713895 69 V 0.318334 1.935739 70 V 0.335721 1.539320 71 V 0.345348 2.189862 72 V 0.361944 2.304298 73 V 0.379294 1.639519 74 V 0.430795 1.700105 75 V 0.448571 2.610006 76 V 0.484252 2.208746 77 V 0.485588 1.819331 78 V 0.503505 1.824259 79 V 0.519246 2.031912 80 V 0.528328 2.069203 81 V 0.544285 1.932926 82 V 0.547858 2.193093 83 V 0.561385 2.008997 84 V 0.566987 2.075030 85 V 0.584462 2.038063 86 V 0.602193 2.223715 87 V 0.617948 2.577737 88 V 0.624377 2.120977 89 V 0.649024 2.522776 90 V 0.656911 2.583010 91 V 0.664585 3.131465 92 V 0.675697 2.673756 93 V 0.692453 2.480181 94 V 0.724763 2.442884 95 V 0.728627 2.462211 96 V 0.745670 2.505153 97 V 0.750020 2.587639 98 V 0.768379 2.422718 99 V 0.792238 2.601135 100 V 0.804182 2.416617 101 V 0.815425 2.547662 102 V 0.821304 2.825083 103 V 0.826042 2.567085 104 V 0.826845 2.690117 105 V 0.839275 2.810817 106 V 0.842469 2.799255 107 V 0.865706 2.481240 108 V 0.873004 2.677261 109 V 0.882906 2.465067 110 V 0.893390 2.565394 111 V 0.915746 2.467204 112 V 0.923460 2.539041 113 V 0.928624 2.452589 114 V 0.949060 2.710452 115 V 0.958531 2.419578 116 V 0.968060 2.616391 117 V 0.992044 2.807888 118 V 1.015221 2.381596 119 V 1.046394 3.018592 120 V 1.057888 2.983838 121 V 1.069807 2.755986 122 V 1.092671 2.428657 123 V 1.124894 3.029814 124 V 1.147136 2.334645 125 V 1.181472 2.455760 126 V 1.209170 2.415010 127 V 1.223885 2.486015 128 V 1.233204 2.544751 129 V 1.274250 2.459924 130 V 1.283298 2.411002 131 V 1.341472 2.768417 132 V 1.357895 2.616542 133 V 1.400695 2.537982 134 V 1.407917 2.628022 135 V 1.417841 2.603383 136 V 1.421227 2.621828 137 V 1.437169 2.689856 138 V 1.453594 2.654188 139 V 1.486327 2.714487 140 V 1.522515 2.877141 141 V 1.539916 2.719025 142 V 1.545160 2.743115 143 V 1.629005 2.869585 144 V 1.640414 2.861978 145 V 1.652418 2.945706 146 V 1.701768 3.250550 147 V 1.771292 2.839884 148 V 1.775275 3.043565 149 V 1.794619 3.108312 150 V 1.832372 2.922223 151 V 1.845106 3.083815 152 V 1.847203 3.289835 153 V 1.859490 3.252021 154 V 1.890062 3.198341 155 V 1.902548 3.164890 156 V 1.910443 3.312273 157 V 1.919812 3.029875 158 V 1.925173 3.385685 159 V 1.942458 3.435197 160 V 1.983066 3.607421 161 V 1.985866 3.369965 162 V 2.024510 3.655178 163 V 2.042208 3.471548 164 V 2.052205 3.533027 165 V 2.082742 3.426871 166 V 2.098585 3.496932 167 V 2.105076 3.475091 168 V 2.114880 3.611828 169 V 2.136632 3.522538 170 V 2.202006 3.776082 171 V 2.204499 3.613991 172 V 2.217570 3.544398 173 V 2.242028 3.550178 174 V 2.277685 3.603608 175 V 2.282240 3.648776 176 V 2.307532 3.794206 177 V 2.320142 3.783193 178 V 2.344101 3.634115 179 V 2.368275 3.753895 180 V 2.403911 3.736082 181 V 2.452217 4.004577 182 V 2.471260 3.860357 183 V 2.507147 4.166219 184 V 2.572421 4.088742 185 V 2.579768 4.024919 186 V 2.597398 3.867443 187 V 2.628700 4.144970 188 V 2.628834 4.574866 189 V 2.634120 4.187868 190 V 2.655789 4.452507 191 V 2.668949 4.212015 192 V 2.680993 4.189326 193 V 2.711678 4.496283 194 V 2.763696 4.538813 195 V 2.832340 4.520263 196 V 2.911431 4.763391 197 V 2.955407 4.473326 198 V 2.969664 4.701171 199 V 2.979063 4.939989 200 V 3.016214 5.041232 201 V 3.182023 4.869535 202 V 3.254001 5.166847 203 V 3.993182 10.222297 204 V 4.031865 10.096382 205 V 4.088903 10.510132 206 V 4.186586 10.275244 207 V 4.256597 10.344810 208 V 4.306650 10.413370 209 V 4.354093 10.443014 210 V 4.365538 10.632055 211 V 4.524756 10.466125 212 V 4.544553 10.816242 213 V 4.638158 10.713855 214 V 4.662114 11.232237 215 V 4.945224 11.803388 Total kinetic energy from orbitals= 5.702169985305D+02 1|1| IMPERIAL COLLEGE-CHWS-266|FTS|RB3LYP|6-31G(d)|C11H10O2|HP814|02-N ov-2016|0||# opt=(calcfc,ts,noeigen) freq rb3lyp/6-31g(d) geom=connect ivity gfprint integral=grid=ultrafine pop=full||TS at B3LYP for endo|| 0,1|C,2.4088809351,0.0033290408,-0.5111556157|H,2.4318557877,0.0034175 362,-1.6022807734|H,3.4509264382,0.0047452106,-0.1507801955|C,1.679114 3129,1.1566894138,0.1398806205|H,1.8621093731,2.1983384013,-0.10097507 24|C,1.2587261855,0.7012744394,1.4015113969|H,0.8723793466,1.330347403 7,2.1958595101|C,1.6822931418,-1.152104985,0.1397599787|H,1.8681597878 ,-2.1932209915,-0.1012010229|C,1.2606550285,-0.6979799659,1.4014396144 |H,0.8760440653,-1.3281969629,2.1957232325|C,-1.1106804188,1.459353808 6,-0.3606936598|C,-0.0802759656,0.7049792002,-1.1093919355|C,-0.078338 7355,-0.7050991201,-1.109467501|C,-1.1066680308,-1.4623811273,-0.36085 04138|C,-1.9739910106,-0.6752268003,0.5577202367|C,-1.9758384681,0.669 7214837,0.5577921636|H,0.3399615713,1.2468353167,-1.9517640012|H,0.343 3802078,-1.2457070589,-1.9519014311|H,-2.6417131083,-1.2568712143,1.18 8722409|H,-2.6451562306,1.2494616529,1.1888561981|O,-1.2587747218,-2.6 741805309,-0.4817859655|O,-1.2661144917,2.6707438492,-0.4814987728||Ve rsion=EM64W-G09RevD.01|State=1-A|HF=-575.5291475|RMSD=6.555e-009|RMSF= 4.387e-006|Dipole=1.1606153,0.0015721,0.4837165|Quadrupole=5.0298246,- 10.4281142,5.3982896,0.0214259,-3.9035874,-0.0062255|PG=C01 [X(C11H10O 2)]||@ IN THE LONG RUN, DIGGING FOR TRUTH HAS ALWAYS PROVED NOT ONLY MORE INTERESTING BUT MORE PROFITABLE THAN DIGGING FOR GOLD. -- GEORGE R. HARRISON Job cpu time: 0 days 0 hours 23 minutes 14.0 seconds. File lengths (MBytes): RWF= 129 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 02 12:04:13 2016. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,24=100,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hp814\Desktop\YR3 Computational Lab\Transition state\Exercise 2\28.10.2016\Endo\TS at the B3LYP.chk" -------------------- TS at B3LYP for endo -------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.4088809351,0.0033290408,-0.5111556157 H,0,2.4318557877,0.0034175362,-1.6022807734 H,0,3.4509264382,0.0047452106,-0.1507801955 C,0,1.6791143129,1.1566894138,0.1398806205 H,0,1.8621093731,2.1983384013,-0.1009750724 C,0,1.2587261855,0.7012744394,1.4015113969 H,0,0.8723793466,1.3303474037,2.1958595101 C,0,1.6822931418,-1.152104985,0.1397599787 H,0,1.8681597878,-2.1932209915,-0.1012010229 C,0,1.2606550285,-0.6979799659,1.4014396144 H,0,0.8760440653,-1.3281969629,2.1957232325 C,0,-1.1106804188,1.4593538086,-0.3606936598 C,0,-0.0802759656,0.7049792002,-1.1093919355 C,0,-0.0783387355,-0.7050991201,-1.109467501 C,0,-1.1066680308,-1.4623811273,-0.3608504138 C,0,-1.9739910106,-0.6752268003,0.5577202367 C,0,-1.9758384681,0.6697214837,0.5577921636 H,0,0.3399615713,1.2468353167,-1.9517640012 H,0,0.3433802078,-1.2457070589,-1.9519014311 H,0,-2.6417131083,-1.2568712143,1.188722409 H,0,-2.6451562306,1.2494616529,1.1888561981 O,0,-1.2587747218,-2.6741805309,-0.4817859655 O,0,-1.2661144917,2.6707438492,-0.4814987728 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0914 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.1026 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.5122 calculate D2E/DX2 analytically ! ! R4 R(1,8) 1.5122 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.0847 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.4056 calculate D2E/DX2 analytically ! ! R7 R(4,13) 2.2046 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0844 calculate D2E/DX2 analytically ! ! R9 R(6,10) 1.3993 calculate D2E/DX2 analytically ! ! R10 R(8,9) 1.0847 calculate D2E/DX2 analytically ! ! R11 R(8,10) 1.4056 calculate D2E/DX2 analytically ! ! R12 R(8,14) 2.2046 calculate D2E/DX2 analytically ! ! R13 R(10,11) 1.0844 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.4803 calculate D2E/DX2 analytically ! ! R15 R(12,17) 1.4885 calculate D2E/DX2 analytically ! ! R16 R(12,23) 1.2273 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.4101 calculate D2E/DX2 analytically ! ! R18 R(13,18) 1.0862 calculate D2E/DX2 analytically ! ! R19 R(14,15) 1.4803 calculate D2E/DX2 analytically ! ! R20 R(14,19) 1.0862 calculate D2E/DX2 analytically ! ! R21 R(15,16) 1.4885 calculate D2E/DX2 analytically ! ! R22 R(15,22) 1.2273 calculate D2E/DX2 analytically ! ! R23 R(16,17) 1.3449 calculate D2E/DX2 analytically ! ! R24 R(16,20) 1.0873 calculate D2E/DX2 analytically ! ! R25 R(17,21) 1.0873 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 107.8709 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 116.138 calculate D2E/DX2 analytically ! ! A3 A(2,1,8) 116.138 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 108.3244 calculate D2E/DX2 analytically ! ! A5 A(3,1,8) 108.3244 calculate D2E/DX2 analytically ! ! A6 A(4,1,8) 99.5309 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 123.7412 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 106.4775 calculate D2E/DX2 analytically ! ! A9 A(1,4,13) 89.1344 calculate D2E/DX2 analytically ! ! A10 A(5,4,6) 124.1177 calculate D2E/DX2 analytically ! ! A11 A(5,4,13) 101.8633 calculate D2E/DX2 analytically ! ! A12 A(6,4,13) 101.7447 calculate D2E/DX2 analytically ! ! A13 A(4,6,7) 125.1738 calculate D2E/DX2 analytically ! ! A14 A(4,6,10) 108.8766 calculate D2E/DX2 analytically ! ! A15 A(7,6,10) 125.4945 calculate D2E/DX2 analytically ! ! A16 A(1,8,9) 123.7412 calculate D2E/DX2 analytically ! ! A17 A(1,8,10) 106.4774 calculate D2E/DX2 analytically ! ! A18 A(1,8,14) 89.1342 calculate D2E/DX2 analytically ! ! A19 A(9,8,10) 124.1176 calculate D2E/DX2 analytically ! ! A20 A(9,8,14) 101.8638 calculate D2E/DX2 analytically ! ! A21 A(10,8,14) 101.7447 calculate D2E/DX2 analytically ! ! A22 A(6,10,8) 108.8766 calculate D2E/DX2 analytically ! ! A23 A(6,10,11) 125.4945 calculate D2E/DX2 analytically ! ! A24 A(8,10,11) 125.1738 calculate D2E/DX2 analytically ! ! A25 A(13,12,17) 116.5079 calculate D2E/DX2 analytically ! ! A26 A(13,12,23) 122.7772 calculate D2E/DX2 analytically ! ! A27 A(17,12,23) 120.7135 calculate D2E/DX2 analytically ! ! A28 A(4,13,12) 99.4673 calculate D2E/DX2 analytically ! ! A29 A(4,13,14) 101.761 calculate D2E/DX2 analytically ! ! A30 A(4,13,18) 91.6327 calculate D2E/DX2 analytically ! ! A31 A(12,13,14) 120.7027 calculate D2E/DX2 analytically ! ! A32 A(12,13,18) 114.0367 calculate D2E/DX2 analytically ! ! A33 A(14,13,18) 119.8868 calculate D2E/DX2 analytically ! ! A34 A(8,14,13) 101.7609 calculate D2E/DX2 analytically ! ! A35 A(8,14,15) 99.4675 calculate D2E/DX2 analytically ! ! A36 A(8,14,19) 91.6331 calculate D2E/DX2 analytically ! ! A37 A(13,14,15) 120.7026 calculate D2E/DX2 analytically ! ! A38 A(13,14,19) 119.8867 calculate D2E/DX2 analytically ! ! A39 A(15,14,19) 114.0366 calculate D2E/DX2 analytically ! ! A40 A(14,15,16) 116.5079 calculate D2E/DX2 analytically ! ! A41 A(14,15,22) 122.7772 calculate D2E/DX2 analytically ! ! A42 A(16,15,22) 120.7135 calculate D2E/DX2 analytically ! ! A43 A(15,16,17) 121.9823 calculate D2E/DX2 analytically ! ! A44 A(15,16,20) 115.6616 calculate D2E/DX2 analytically ! ! A45 A(17,16,20) 122.2792 calculate D2E/DX2 analytically ! ! A46 A(12,17,16) 121.9823 calculate D2E/DX2 analytically ! ! A47 A(12,17,21) 115.6616 calculate D2E/DX2 analytically ! ! A48 A(16,17,21) 122.2792 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -50.948 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 154.7656 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,13) 52.7707 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,5) 70.5595 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,6) -83.7268 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,13) 174.2783 calculate D2E/DX2 analytically ! ! D7 D(8,1,4,5) -176.3968 calculate D2E/DX2 analytically ! ! D8 D(8,1,4,6) 29.3168 calculate D2E/DX2 analytically ! ! D9 D(8,1,4,13) -72.6781 calculate D2E/DX2 analytically ! ! D10 D(2,1,8,9) 50.9483 calculate D2E/DX2 analytically ! ! D11 D(2,1,8,10) -154.7657 calculate D2E/DX2 analytically ! ! D12 D(2,1,8,14) -52.7709 calculate D2E/DX2 analytically ! ! D13 D(3,1,8,9) -70.5592 calculate D2E/DX2 analytically ! ! D14 D(3,1,8,10) 83.7267 calculate D2E/DX2 analytically ! ! D15 D(3,1,8,14) -174.2785 calculate D2E/DX2 analytically ! ! D16 D(4,1,8,9) 176.3971 calculate D2E/DX2 analytically ! ! D17 D(4,1,8,10) -29.3169 calculate D2E/DX2 analytically ! ! D18 D(4,1,8,14) 72.6779 calculate D2E/DX2 analytically ! ! D19 D(1,4,6,7) 167.8773 calculate D2E/DX2 analytically ! ! D20 D(1,4,6,10) -19.5264 calculate D2E/DX2 analytically ! ! D21 D(5,4,6,7) 13.7132 calculate D2E/DX2 analytically ! ! D22 D(5,4,6,10) -173.6905 calculate D2E/DX2 analytically ! ! D23 D(13,4,6,7) -99.5204 calculate D2E/DX2 analytically ! ! D24 D(13,4,6,10) 73.076 calculate D2E/DX2 analytically ! ! D25 D(1,4,13,12) 163.3337 calculate D2E/DX2 analytically ! ! D26 D(1,4,13,14) 39.0388 calculate D2E/DX2 analytically ! ! D27 D(1,4,13,18) -81.9663 calculate D2E/DX2 analytically ! ! D28 D(5,4,13,12) -72.3017 calculate D2E/DX2 analytically ! ! D29 D(5,4,13,14) 163.4034 calculate D2E/DX2 analytically ! ! D30 D(5,4,13,18) 42.3983 calculate D2E/DX2 analytically ! ! D31 D(6,4,13,12) 56.6794 calculate D2E/DX2 analytically ! ! D32 D(6,4,13,14) -67.6155 calculate D2E/DX2 analytically ! ! D33 D(6,4,13,18) 171.3794 calculate D2E/DX2 analytically ! ! D34 D(4,6,10,8) -0.0002 calculate D2E/DX2 analytically ! ! D35 D(4,6,10,11) -172.5667 calculate D2E/DX2 analytically ! ! D36 D(7,6,10,8) 172.5666 calculate D2E/DX2 analytically ! ! D37 D(7,6,10,11) 0.0 calculate D2E/DX2 analytically ! ! D38 D(1,8,10,6) 19.5267 calculate D2E/DX2 analytically ! ! D39 D(1,8,10,11) -167.8772 calculate D2E/DX2 analytically ! ! D40 D(9,8,10,6) 173.6903 calculate D2E/DX2 analytically ! ! D41 D(9,8,10,11) -13.7135 calculate D2E/DX2 analytically ! ! D42 D(14,8,10,6) -73.0755 calculate D2E/DX2 analytically ! ! D43 D(14,8,10,11) 99.5207 calculate D2E/DX2 analytically ! ! D44 D(1,8,14,13) -39.0387 calculate D2E/DX2 analytically ! ! D45 D(1,8,14,15) -163.3336 calculate D2E/DX2 analytically ! ! D46 D(1,8,14,19) 81.9664 calculate D2E/DX2 analytically ! ! D47 D(9,8,14,13) -163.4033 calculate D2E/DX2 analytically ! ! D48 D(9,8,14,15) 72.3018 calculate D2E/DX2 analytically ! ! D49 D(9,8,14,19) -42.3982 calculate D2E/DX2 analytically ! ! D50 D(10,8,14,13) 67.6154 calculate D2E/DX2 analytically ! ! D51 D(10,8,14,15) -56.6794 calculate D2E/DX2 analytically ! ! D52 D(10,8,14,19) -171.3794 calculate D2E/DX2 analytically ! ! D53 D(17,12,13,4) -99.7492 calculate D2E/DX2 analytically ! ! D54 D(17,12,13,14) 10.0884 calculate D2E/DX2 analytically ! ! D55 D(17,12,13,18) 164.1659 calculate D2E/DX2 analytically ! ! D56 D(23,12,13,4) 80.6709 calculate D2E/DX2 analytically ! ! D57 D(23,12,13,14) -169.4914 calculate D2E/DX2 analytically ! ! D58 D(23,12,13,18) -15.4139 calculate D2E/DX2 analytically ! ! D59 D(13,12,17,16) -10.228 calculate D2E/DX2 analytically ! ! D60 D(13,12,17,21) 172.8955 calculate D2E/DX2 analytically ! ! D61 D(23,12,17,16) 169.3611 calculate D2E/DX2 analytically ! ! D62 D(23,12,17,21) -7.5153 calculate D2E/DX2 analytically ! ! D63 D(4,13,14,8) 0.0 calculate D2E/DX2 analytically ! ! D64 D(4,13,14,15) 108.6047 calculate D2E/DX2 analytically ! ! D65 D(4,13,14,19) -98.8143 calculate D2E/DX2 analytically ! ! D66 D(12,13,14,8) -108.6047 calculate D2E/DX2 analytically ! ! D67 D(12,13,14,15) 0.0 calculate D2E/DX2 analytically ! ! D68 D(12,13,14,19) 152.5811 calculate D2E/DX2 analytically ! ! D69 D(18,13,14,8) 98.8138 calculate D2E/DX2 analytically ! ! D70 D(18,13,14,15) -152.5814 calculate D2E/DX2 analytically ! ! D71 D(18,13,14,19) -0.0004 calculate D2E/DX2 analytically ! ! D72 D(8,14,15,16) 99.7491 calculate D2E/DX2 analytically ! ! D73 D(8,14,15,22) -80.6711 calculate D2E/DX2 analytically ! ! D74 D(13,14,15,16) -10.0885 calculate D2E/DX2 analytically ! ! D75 D(13,14,15,22) 169.4914 calculate D2E/DX2 analytically ! ! D76 D(19,14,15,16) -164.1656 calculate D2E/DX2 analytically ! ! D77 D(19,14,15,22) 15.4143 calculate D2E/DX2 analytically ! ! D78 D(14,15,16,17) 10.2281 calculate D2E/DX2 analytically ! ! D79 D(14,15,16,20) -172.8955 calculate D2E/DX2 analytically ! ! D80 D(22,15,16,17) -169.361 calculate D2E/DX2 analytically ! ! D81 D(22,15,16,20) 7.5154 calculate D2E/DX2 analytically ! ! D82 D(15,16,17,12) 0.0 calculate D2E/DX2 analytically ! ! D83 D(15,16,17,21) 176.6696 calculate D2E/DX2 analytically ! ! D84 D(20,16,17,12) -176.6697 calculate D2E/DX2 analytically ! ! D85 D(20,16,17,21) 0.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.408881 0.003329 -0.511156 2 1 0 2.431856 0.003418 -1.602281 3 1 0 3.450926 0.004745 -0.150780 4 6 0 1.679114 1.156689 0.139881 5 1 0 1.862109 2.198338 -0.100975 6 6 0 1.258726 0.701274 1.401511 7 1 0 0.872379 1.330347 2.195860 8 6 0 1.682293 -1.152105 0.139760 9 1 0 1.868160 -2.193221 -0.101201 10 6 0 1.260655 -0.697980 1.401440 11 1 0 0.876044 -1.328197 2.195723 12 6 0 -1.110680 1.459354 -0.360694 13 6 0 -0.080276 0.704979 -1.109392 14 6 0 -0.078339 -0.705099 -1.109468 15 6 0 -1.106668 -1.462381 -0.360850 16 6 0 -1.973991 -0.675227 0.557720 17 6 0 -1.975838 0.669721 0.557792 18 1 0 0.339962 1.246835 -1.951764 19 1 0 0.343380 -1.245707 -1.951901 20 1 0 -2.641713 -1.256871 1.188722 21 1 0 -2.645156 1.249462 1.188856 22 8 0 -1.258775 -2.674181 -0.481786 23 8 0 -1.266114 2.670744 -0.481499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091367 0.000000 3 H 1.102602 1.773516 0.000000 4 C 1.512167 2.220762 2.133255 0.000000 5 H 2.298972 2.719597 2.708998 1.084680 0.000000 6 C 2.338435 3.299395 2.774978 1.405646 2.205162 7 H 3.383747 4.314925 3.729993 2.215407 2.647343 8 C 1.512167 2.220762 2.133256 2.308797 3.363890 9 H 2.298972 2.719598 2.708997 3.363890 4.391564 10 C 2.338435 3.299395 2.774977 2.281762 3.317779 11 H 3.383747 4.314925 3.729991 3.323563 4.322453 12 C 3.811818 4.026270 4.792516 2.850462 3.074253 13 C 2.654449 2.654418 3.725407 2.204581 2.649507 14 C 2.654451 2.654418 3.725409 2.848819 3.634879 15 C 3.811821 4.026272 4.792521 3.856274 4.720386 16 C 4.562072 4.953549 5.513081 4.108003 4.838070 17 C 4.562071 4.953549 5.513080 3.710858 4.183358 18 H 2.811065 2.458505 3.803213 2.485243 2.578316 19 H 2.811073 2.458511 3.803224 3.454164 4.194510 20 H 5.475965 5.926139 6.364448 5.059140 5.821186 21 H 5.475964 5.926139 6.364446 4.450649 4.783249 22 O 4.541103 4.695295 5.428397 4.867569 5.798825 23 O 4.541098 4.695292 5.428388 3.369398 3.186495 6 7 8 9 10 6 C 0.000000 7 H 1.084429 0.000000 8 C 2.281763 3.323564 0.000000 9 H 3.317779 4.322453 1.084680 0.000000 10 C 1.399256 2.212685 1.405647 2.205161 0.000000 11 H 2.212684 2.658547 2.215408 2.647342 1.084429 12 C 3.048629 3.238075 3.856277 4.720395 3.658201 13 C 2.845624 3.496187 2.848823 3.634889 3.173431 14 C 3.173428 3.996510 2.204588 2.649522 2.845630 15 C 3.658198 4.272321 2.850471 3.074272 3.048638 16 C 3.613475 3.848071 3.710865 4.183373 3.342950 17 C 3.342943 3.351423 4.108008 4.838082 3.613480 18 H 3.519406 4.182490 3.454163 4.194516 3.984214 19 H 3.984215 4.911193 2.485256 2.578338 3.519417 20 H 4.369558 4.478490 4.450655 4.783263 3.947922 21 H 3.947915 3.659734 5.059145 5.821197 4.369563 22 O 4.612843 5.267623 3.369408 3.186516 3.714759 23 O 3.714749 3.679411 4.867571 5.798832 4.612843 11 12 13 14 15 11 H 0.000000 12 C 4.272327 0.000000 13 C 3.996516 1.480325 0.000000 14 C 3.496196 2.512220 1.410080 0.000000 15 C 3.238089 2.921738 2.512219 1.480326 0.000000 16 C 3.351436 2.478956 2.875828 2.524659 1.488500 17 C 3.848081 1.488501 2.524659 2.875829 2.478956 18 H 4.911194 2.163569 1.086185 2.166676 3.458843 19 H 4.182502 3.458842 2.166676 1.086185 2.163569 20 H 3.659748 3.481757 3.961205 3.486691 2.190839 21 H 4.478499 2.190839 3.486691 3.961206 3.481756 22 O 3.679426 4.137959 3.633383 2.380062 1.227281 23 O 5.267626 1.227281 2.380062 3.633383 4.137959 16 17 18 19 20 16 C 0.000000 17 C 1.344950 0.000000 18 H 3.917424 3.463216 0.000000 19 H 3.463215 3.917423 2.492545 0.000000 20 H 1.087349 2.133828 5.002158 4.332946 0.000000 21 H 2.133828 1.087348 4.332947 5.002157 2.506335 22 O 2.363879 3.574435 4.482316 2.601668 2.590730 23 O 3.574435 2.363879 2.601668 4.482315 4.484202 21 22 23 21 H 0.000000 22 O 4.484202 0.000000 23 O 2.590731 5.344929 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.385845 0.000003 -0.658617 2 1 0 -2.330580 0.000004 -1.748583 3 1 0 -3.451035 0.000001 -0.373832 4 6 0 -1.706181 -1.154395 0.042860 5 1 0 -1.872873 -2.195778 -0.210646 6 6 0 -1.376649 -0.699626 1.331439 7 1 0 -1.049073 -1.329272 2.151332 8 6 0 -1.706184 1.154402 0.042863 9 1 0 -1.872883 2.195785 -0.210639 10 6 0 -1.376653 0.699630 1.331442 11 1 0 -1.049080 1.329274 2.151337 12 6 0 1.111893 -1.460871 -0.256580 13 6 0 0.138816 -0.705039 -1.077069 14 6 0 0.138819 0.705041 -1.077070 15 6 0 1.111901 1.460867 -0.256580 16 6 0 1.910099 0.672471 0.721655 17 6 0 1.910096 -0.672478 0.721655 18 1 0 -0.220725 -1.246272 -1.947469 19 1 0 -0.220714 1.246273 -1.947473 20 1 0 2.531688 1.253163 1.398967 21 1 0 2.531683 -1.253172 1.398967 22 8 0 1.273940 2.672463 -0.366122 23 8 0 1.273926 -2.672467 -0.366121 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0448457 0.9889837 0.6659479 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -4.508594071329 0.000005837221 -1.244604841463 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -4.508594071329 0.000005837221 -1.244604841463 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -4.508594071329 0.000005837221 -1.244604841463 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -4.508594071329 0.000005837221 -1.244604841463 0.8000000000D+00 0.1000000000D+01 Atom H2 Shell 5 S 3 bf 16 - 16 -4.404157997290 0.000008421538 -3.304343669822 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H2 Shell 6 S 1 bf 17 - 17 -4.404157997290 0.000008421538 -3.304343669822 0.1612777588D+00 0.1000000000D+01 Atom H3 Shell 7 S 3 bf 18 - 18 -6.521510789288 0.000002496129 -0.706439871216 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H3 Shell 8 S 1 bf 19 - 19 -6.521510789288 0.000002496129 -0.706439871216 0.1612777588D+00 0.1000000000D+01 Atom C4 Shell 9 S 6 bf 20 - 20 -3.224215243886 -2.181490320006 0.080994125487 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 10 SP 3 bf 21 - 24 -3.224215243886 -2.181490320006 0.080994125487 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 11 SP 1 bf 25 - 28 -3.224215243886 -2.181490320006 0.080994125487 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 12 D 1 bf 29 - 34 -3.224215243886 -2.181490320006 0.080994125487 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 13 S 3 bf 35 - 35 -3.539217884851 -4.149419702880 -0.398064067511 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 14 S 1 bf 36 - 36 -3.539217884851 -4.149419702880 -0.398064067511 0.1612777588D+00 0.1000000000D+01 Atom C6 Shell 15 S 6 bf 37 - 37 -2.601489462705 -1.322101800825 2.516054909231 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 16 SP 3 bf 38 - 41 -2.601489462705 -1.322101800825 2.516054909231 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 17 SP 1 bf 42 - 45 -2.601489462705 -1.322101800825 2.516054909231 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 18 D 1 bf 46 - 51 -2.601489462705 -1.322101800825 2.516054909231 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 19 S 3 bf 52 - 52 -1.982460291666 -2.511960890028 4.065428679357 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 20 S 1 bf 53 - 53 -1.982460291666 -2.511960890028 4.065428679357 0.1612777588D+00 0.1000000000D+01 Atom C8 Shell 21 S 6 bf 54 - 54 -3.224220120879 2.181502932236 0.080998744223 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C8 Shell 22 SP 3 bf 55 - 58 -3.224220120879 2.181502932236 0.080998744223 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C8 Shell 23 SP 1 bf 59 - 62 -3.224220120879 2.181502932236 0.080998744223 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C8 Shell 24 D 1 bf 63 - 68 -3.224220120879 2.181502932236 0.080998744223 0.8000000000D+00 0.1000000000D+01 Atom H9 Shell 25 S 3 bf 69 - 69 -3.539235106513 4.149432733153 -0.398049179411 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 26 S 1 bf 70 - 70 -3.539235106513 4.149432733153 -0.398049179411 0.1612777588D+00 0.1000000000D+01 Atom C10 Shell 27 S 6 bf 71 - 71 -2.601496935105 1.322108331120 2.516059909402 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C10 Shell 28 SP 3 bf 72 - 75 -2.601496935105 1.322108331120 2.516059909402 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C10 Shell 29 SP 1 bf 76 - 79 -2.601496935105 1.322108331120 2.516059909402 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 30 D 1 bf 80 - 85 -2.601496935105 1.322108331120 2.516059909402 0.8000000000D+00 0.1000000000D+01 Atom H11 Shell 31 S 3 bf 86 - 86 -1.982474448734 2.511964654769 4.065438385437 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 32 S 1 bf 87 - 87 -1.982474448734 2.511964654769 4.065438385437 0.1612777588D+00 0.1000000000D+01 Atom C12 Shell 33 S 6 bf 88 - 88 2.101173587495 -2.760645208451 -0.484865783910 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C12 Shell 34 SP 3 bf 89 - 92 2.101173587495 -2.760645208451 -0.484865783910 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C12 Shell 35 SP 1 bf 93 - 96 2.101173587495 -2.760645208451 -0.484865783910 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 36 D 1 bf 97 - 102 2.101173587495 -2.760645208451 -0.484865783910 0.8000000000D+00 0.1000000000D+01 Atom C13 Shell 37 S 6 bf 103 - 103 0.262324272673 -1.332330688616 -2.035366347068 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C13 Shell 38 SP 3 bf 104 - 107 0.262324272673 -1.332330688616 -2.035366347068 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C13 Shell 39 SP 1 bf 108 - 111 0.262324272673 -1.332330688616 -2.035366347068 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 40 D 1 bf 112 - 117 0.262324272673 -1.332330688616 -2.035366347068 0.8000000000D+00 0.1000000000D+01 Atom C14 Shell 41 S 6 bf 118 - 118 0.262329494001 1.332333681131 -2.035366507452 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C14 Shell 42 SP 3 bf 119 - 122 0.262329494001 1.332333681131 -2.035366507452 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C14 Shell 43 SP 1 bf 123 - 126 0.262329494001 1.332333681131 -2.035366507452 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C14 Shell 44 D 1 bf 127 - 132 0.262329494001 1.332333681131 -2.035366507452 0.8000000000D+00 0.1000000000D+01 Atom C15 Shell 45 S 6 bf 133 - 133 2.101187493929 2.760638867575 -0.484866234550 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 46 SP 3 bf 134 - 137 2.101187493929 2.760638867575 -0.484866234550 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 47 SP 1 bf 138 - 141 2.101187493929 2.760638867575 -0.484866234550 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 48 D 1 bf 142 - 147 2.101187493929 2.760638867575 -0.484866234550 0.8000000000D+00 0.1000000000D+01 Atom C16 Shell 49 S 6 bf 148 - 148 3.609564011085 1.270786568606 1.363730530974 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C16 Shell 50 SP 3 bf 149 - 152 3.609564011085 1.270786568606 1.363730530974 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C16 Shell 51 SP 1 bf 153 - 156 3.609564011085 1.270786568606 1.363730530974 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 52 D 1 bf 157 - 162 3.609564011085 1.270786568606 1.363730530974 0.8000000000D+00 0.1000000000D+01 Atom C17 Shell 53 S 6 bf 163 - 163 3.609558496824 -1.270799752567 1.363730364665 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C17 Shell 54 SP 3 bf 164 - 167 3.609558496824 -1.270799752567 1.363730364665 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C17 Shell 55 SP 1 bf 168 - 171 3.609558496824 -1.270799752567 1.363730364665 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 56 D 1 bf 172 - 177 3.609558496824 -1.270799752567 1.363730364665 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 57 S 3 bf 178 - 178 -0.417109790239 -2.355111829106 -3.680183804343 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 58 S 1 bf 179 - 179 -0.417109790239 -2.355111829106 -3.680183804343 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 59 S 3 bf 180 - 180 -0.417089234094 2.355115072735 -3.680190578910 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 60 S 1 bf 181 - 181 -0.417089234094 2.355115072735 -3.680190578910 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 61 S 3 bf 182 - 182 4.784196466342 2.368134519618 2.643664760426 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 62 S 1 bf 183 - 183 4.784196466342 2.368134519618 2.643664760426 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 63 S 3 bf 184 - 184 4.784186893883 -2.368152673151 2.643664031237 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 64 S 1 bf 185 - 185 4.784186893883 -2.368152673151 2.643664031237 0.1612777588D+00 0.1000000000D+01 Atom O22 Shell 65 S 6 bf 186 - 186 2.407397027872 5.050222440680 -0.691870663950 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O22 Shell 66 SP 3 bf 187 - 190 2.407397027872 5.050222440680 -0.691870663950 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O22 Shell 67 SP 1 bf 191 - 194 2.407397027872 5.050222440680 -0.691870663950 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O22 Shell 68 D 1 bf 195 - 200 2.407397027872 5.050222440680 -0.691870663950 0.8000000000D+00 0.1000000000D+01 Atom O23 Shell 69 S 6 bf 201 - 201 2.407370853357 -5.050230376595 -0.691869073858 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O23 Shell 70 SP 3 bf 202 - 205 2.407370853357 -5.050230376595 -0.691869073858 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O23 Shell 71 SP 1 bf 206 - 209 2.407370853357 -5.050230376595 -0.691869073858 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O23 Shell 72 D 1 bf 210 - 215 2.407370853357 -5.050230376595 -0.691869073858 0.8000000000D+00 0.1000000000D+01 There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 776.2867121938 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= 215 RedAO= T EigKep= 6.20D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hp814\Desktop\YR3 Computational Lab\Transition state\Exercise 2\28.10.2016\Endo\TS at the B3LYP.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) = -575.529147515 A.U. after 1 cycles NFock= 1 Conv=0.32D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 46 NBE= 46 NFC= 0 NFV= 0 NROrb= 215 NOA= 46 NOB= 46 NVA= 169 NVB= 169 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= 1.08D-14 1.39D-09 XBig12= 2.69D+02 8.92D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.08D-14 1.39D-09 XBig12= 5.51D+01 1.26D+00. 69 vectors produced by pass 2 Test12= 1.08D-14 1.39D-09 XBig12= 1.60D+00 1.98D-01. 69 vectors produced by pass 3 Test12= 1.08D-14 1.39D-09 XBig12= 1.22D-02 2.11D-02. 69 vectors produced by pass 4 Test12= 1.08D-14 1.39D-09 XBig12= 2.50D-05 8.17D-04. 65 vectors produced by pass 5 Test12= 1.08D-14 1.39D-09 XBig12= 2.42D-08 1.90D-05. 5 vectors produced by pass 6 Test12= 1.08D-14 1.39D-09 XBig12= 1.45D-11 5.33D-07. 2 vectors produced by pass 7 Test12= 1.08D-14 1.39D-09 XBig12= 1.13D-14 1.32D-08. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 417 with 72 vectors. Isotropic polarizability for W= 0.000000 117.61 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) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.13269 -19.13268 -10.27483 -10.27482 -10.22603 Alpha occ. eigenvalues -- -10.22601 -10.21467 -10.21386 -10.21357 -10.20937 Alpha occ. eigenvalues -- -10.20887 -10.20766 -10.20712 -1.03152 -1.02943 Alpha occ. eigenvalues -- -0.88968 -0.83371 -0.76996 -0.72882 -0.72786 Alpha occ. eigenvalues -- -0.68577 -0.62325 -0.58489 -0.57991 -0.54924 Alpha occ. eigenvalues -- -0.53778 -0.49216 -0.48232 -0.46759 -0.46721 Alpha occ. eigenvalues -- -0.44677 -0.41700 -0.40750 -0.40696 -0.40006 Alpha occ. eigenvalues -- -0.39570 -0.39320 -0.39081 -0.37876 -0.37212 Alpha occ. eigenvalues -- -0.32852 -0.28686 -0.25806 -0.25400 -0.25142 Alpha occ. eigenvalues -- -0.24114 Alpha virt. eigenvalues -- -0.09080 -0.03741 -0.02162 0.04090 0.06874 Alpha virt. eigenvalues -- 0.08016 0.10838 0.12069 0.13553 0.13580 Alpha virt. eigenvalues -- 0.15098 0.15136 0.15962 0.17377 0.17488 Alpha virt. eigenvalues -- 0.19698 0.19869 0.20672 0.21914 0.25273 Alpha virt. eigenvalues -- 0.26948 0.29516 0.31833 0.33572 0.34535 Alpha virt. eigenvalues -- 0.36194 0.37929 0.43080 0.44857 0.48425 Alpha virt. eigenvalues -- 0.48559 0.50351 0.51925 0.52833 0.54429 Alpha virt. eigenvalues -- 0.54786 0.56139 0.56699 0.58446 0.60219 Alpha virt. eigenvalues -- 0.61795 0.62438 0.64902 0.65691 0.66459 Alpha virt. eigenvalues -- 0.67570 0.69245 0.72476 0.72863 0.74567 Alpha virt. eigenvalues -- 0.75002 0.76838 0.79224 0.80418 0.81543 Alpha virt. eigenvalues -- 0.82130 0.82604 0.82685 0.83928 0.84247 Alpha virt. eigenvalues -- 0.86571 0.87300 0.88291 0.89339 0.91575 Alpha virt. eigenvalues -- 0.92346 0.92862 0.94906 0.95853 0.96806 Alpha virt. eigenvalues -- 0.99204 1.01522 1.04639 1.05789 1.06981 Alpha virt. eigenvalues -- 1.09267 1.12489 1.14714 1.18147 1.20917 Alpha virt. eigenvalues -- 1.22388 1.23320 1.27425 1.28330 1.34147 Alpha virt. eigenvalues -- 1.35789 1.40069 1.40792 1.41784 1.42123 Alpha virt. eigenvalues -- 1.43717 1.45359 1.48633 1.52252 1.53992 Alpha virt. eigenvalues -- 1.54516 1.62900 1.64041 1.65242 1.70177 Alpha virt. eigenvalues -- 1.77129 1.77527 1.79462 1.83237 1.84511 Alpha virt. eigenvalues -- 1.84720 1.85949 1.89006 1.90255 1.91044 Alpha virt. eigenvalues -- 1.91981 1.92517 1.94246 1.98307 1.98587 Alpha virt. eigenvalues -- 2.02451 2.04221 2.05221 2.08274 2.09859 Alpha virt. eigenvalues -- 2.10508 2.11488 2.13663 2.20201 2.20450 Alpha virt. eigenvalues -- 2.21757 2.24203 2.27768 2.28224 2.30753 Alpha virt. eigenvalues -- 2.32014 2.34410 2.36827 2.40391 2.45222 Alpha virt. eigenvalues -- 2.47126 2.50715 2.57242 2.57977 2.59740 Alpha virt. eigenvalues -- 2.62870 2.62883 2.63412 2.65579 2.66895 Alpha virt. eigenvalues -- 2.68099 2.71168 2.76370 2.83234 2.91143 Alpha virt. eigenvalues -- 2.95541 2.96966 2.97906 3.01621 3.18202 Alpha virt. eigenvalues -- 3.25400 3.99318 4.03186 4.08890 4.18659 Alpha virt. eigenvalues -- 4.25660 4.30665 4.35409 4.36554 4.52476 Alpha virt. eigenvalues -- 4.54455 4.63816 4.66211 4.94522 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.13269 -19.13268 -10.27483 -10.27482 -10.22603 1 1 C 1S 0.00000 0.00000 0.00000 -0.00002 0.00000 2 2S 0.00000 0.00003 0.00000 -0.00015 0.00000 3 2PX 0.00000 -0.00001 0.00000 0.00006 0.00000 4 2PY 0.00003 0.00000 -0.00008 0.00000 0.00029 5 2PZ 0.00000 -0.00003 0.00000 0.00003 0.00000 6 3S -0.00002 -0.00045 0.00001 0.00162 0.00000 7 3PX -0.00001 -0.00024 0.00000 0.00043 0.00000 8 3PY -0.00002 0.00000 -0.00020 0.00000 0.00296 9 3PZ -0.00001 -0.00012 0.00001 0.00090 0.00000 10 4XX 0.00000 0.00000 0.00000 0.00003 0.00000 11 4YY 0.00000 0.00001 0.00000 0.00002 0.00000 12 4ZZ 0.00000 -0.00001 0.00000 0.00003 0.00000 13 4XY 0.00000 0.00000 -0.00003 0.00000 -0.00007 14 4XZ 0.00000 -0.00001 0.00000 0.00003 0.00000 15 4YZ 0.00000 0.00000 -0.00005 0.00000 -0.00012 16 2 H 1S 0.00000 0.00003 0.00000 -0.00004 0.00000 17 2S 0.00000 -0.00005 0.00000 0.00042 0.00000 18 3 H 1S 0.00000 -0.00001 0.00000 -0.00008 0.00000 19 2S 0.00000 -0.00003 0.00000 0.00001 0.00000 20 4 C 1S -0.00003 -0.00003 -0.00005 0.00001 -0.70217 21 2S -0.00016 -0.00010 0.00009 0.00011 -0.03640 22 2PX 0.00000 -0.00003 -0.00015 -0.00007 -0.00022 23 2PY 0.00000 -0.00002 0.00001 0.00008 -0.00053 24 2PZ 0.00000 -0.00001 -0.00006 0.00001 0.00016 25 3S 0.00105 0.00065 -0.00182 -0.00126 0.01956 26 3PX 0.00030 0.00014 -0.00013 0.00025 0.00184 27 3PY 0.00034 0.00031 -0.00118 -0.00126 0.00607 28 3PZ 0.00029 0.00009 -0.00074 -0.00041 0.00147 29 4XX -0.00001 -0.00003 -0.00010 0.00001 0.00609 30 4YY -0.00004 -0.00004 -0.00007 -0.00004 0.00606 31 4ZZ -0.00004 -0.00004 -0.00007 -0.00003 0.00598 32 4XY 0.00002 0.00000 -0.00003 0.00002 0.00007 33 4XZ -0.00001 0.00001 -0.00001 -0.00003 -0.00005 34 4YZ 0.00001 0.00000 0.00001 0.00002 -0.00008 35 5 H 1S -0.00001 0.00001 -0.00004 -0.00007 0.00024 36 2S 0.00006 0.00006 -0.00043 -0.00051 0.00004 37 6 C 1S 0.00001 0.00000 -0.00018 -0.00008 -0.00958 38 2S 0.00007 0.00001 -0.00044 -0.00017 -0.00015 39 2PX -0.00002 -0.00001 -0.00011 -0.00009 -0.00010 40 2PY 0.00000 0.00003 0.00005 0.00001 -0.00009 41 2PZ 0.00002 0.00003 0.00008 0.00000 -0.00007 42 3S -0.00109 -0.00020 0.00417 0.00115 -0.00978 43 3PX 0.00010 0.00004 0.00013 0.00003 0.00114 44 3PY -0.00023 -0.00005 0.00102 -0.00007 -0.00139 45 3PZ 0.00046 0.00013 -0.00174 -0.00055 0.00466 46 4XX 0.00002 -0.00001 -0.00021 -0.00008 0.00020 47 4YY -0.00001 -0.00001 -0.00016 -0.00009 0.00026 48 4ZZ 0.00000 -0.00002 -0.00009 -0.00001 0.00032 49 4XY 0.00000 0.00000 0.00003 -0.00003 0.00006 50 4XZ 0.00001 0.00000 0.00002 0.00002 0.00010 51 4YZ 0.00000 0.00001 -0.00002 0.00000 0.00006 52 7 H 1S -0.00002 -0.00002 -0.00004 -0.00005 -0.00002 53 2S -0.00005 -0.00002 0.00030 0.00003 -0.00087 54 8 C 1S 0.00003 -0.00003 0.00005 0.00000 0.70253 55 2S 0.00015 -0.00012 -0.00009 0.00011 0.03642 56 2PX 0.00000 -0.00003 0.00015 -0.00008 0.00022 57 2PY 0.00000 0.00002 0.00001 -0.00008 -0.00053 58 2PZ 0.00000 -0.00001 0.00006 0.00001 -0.00016 59 3S -0.00099 0.00074 0.00180 -0.00129 -0.01956 60 3PX -0.00029 0.00017 0.00013 0.00025 -0.00184 61 3PY 0.00031 -0.00034 -0.00116 0.00128 0.00607 62 3PZ -0.00028 0.00011 0.00074 -0.00042 -0.00147 63 4XX 0.00001 -0.00003 0.00010 0.00001 -0.00609 64 4YY 0.00004 -0.00005 0.00007 -0.00004 -0.00607 65 4ZZ 0.00004 -0.00004 0.00007 -0.00003 -0.00599 66 4XY 0.00002 0.00000 -0.00003 -0.00002 0.00007 67 4XZ 0.00001 0.00001 0.00001 -0.00003 0.00005 68 4YZ 0.00001 0.00000 0.00001 -0.00002 -0.00008 69 9 H 1S 0.00001 0.00001 0.00004 -0.00007 -0.00024 70 2S -0.00005 0.00007 0.00042 -0.00052 -0.00004 71 10 C 1S -0.00001 0.00000 0.00018 -0.00009 0.00959 72 2S -0.00007 0.00002 0.00044 -0.00017 0.00015 73 2PX 0.00001 -0.00002 0.00011 -0.00009 0.00010 74 2PY 0.00000 -0.00003 0.00005 -0.00001 -0.00009 75 2PZ -0.00001 0.00003 -0.00008 0.00001 0.00007 76 3S 0.00106 -0.00030 -0.00415 0.00122 0.00979 77 3PX -0.00009 0.00005 -0.00013 0.00004 -0.00114 78 3PY -0.00022 0.00007 0.00102 0.00005 -0.00139 79 3PZ -0.00044 0.00017 0.00173 -0.00058 -0.00466 80 4XX -0.00002 -0.00001 0.00021 -0.00008 -0.00020 81 4YY 0.00001 -0.00001 0.00016 -0.00009 -0.00026 82 4ZZ 0.00000 -0.00002 0.00009 -0.00002 -0.00032 83 4XY 0.00000 0.00000 0.00003 0.00003 0.00006 84 4XZ -0.00001 0.00000 -0.00002 0.00002 -0.00010 85 4YZ 0.00000 -0.00001 -0.00002 0.00000 0.00006 86 11 H 1S 0.00002 -0.00002 0.00004 -0.00005 0.00002 87 2S 0.00005 -0.00002 -0.00030 0.00004 0.00087 88 12 C 1S -0.00007 -0.00002 0.70746 0.69689 -0.00002 89 2S 0.00007 0.00025 0.03557 0.03447 0.00001 90 2PX -0.00002 -0.00001 -0.00001 0.00000 -0.00022 91 2PY -0.00005 -0.00001 -0.00031 -0.00042 0.00006 92 2PZ 0.00000 0.00001 0.00004 0.00004 -0.00005 93 3S -0.00078 -0.00177 -0.01286 -0.00823 -0.00035 94 3PX -0.00071 -0.00058 0.00145 0.00100 -0.00032 95 3PY 0.00573 0.00347 -0.01003 -0.00488 0.00221 96 3PZ 0.00054 0.00012 -0.00112 -0.00037 0.00033 97 4XX -0.00009 -0.00004 -0.00643 -0.00650 0.00015 98 4YY -0.00076 -0.00059 -0.00559 -0.00578 0.00004 99 4ZZ -0.00011 -0.00005 -0.00641 -0.00649 0.00004 100 4XY 0.00010 0.00008 -0.00014 -0.00013 -0.00003 101 4XZ 0.00006 0.00001 -0.00002 0.00009 0.00000 102 4YZ -0.00005 -0.00005 0.00008 0.00009 0.00004 103 13 C 1S 0.00004 0.00004 0.00145 0.00146 0.00027 104 2S 0.00026 0.00019 -0.00040 -0.00027 0.00121 105 2PX -0.00007 0.00000 0.00001 -0.00016 -0.00001 106 2PY -0.00004 0.00009 0.00011 -0.00011 -0.00011 107 2PZ 0.00003 0.00004 -0.00006 -0.00010 0.00007 108 3S -0.00399 -0.00077 0.01100 0.00331 -0.00866 109 3PX -0.00072 -0.00046 0.00295 0.00150 0.00176 110 3PY -0.00178 -0.00037 0.00306 0.00026 -0.00245 111 3PZ -0.00160 -0.00072 0.00371 0.00153 -0.00229 112 4XX 0.00002 0.00004 -0.00022 -0.00021 0.00006 113 4YY -0.00003 0.00003 -0.00021 -0.00020 0.00028 114 4ZZ 0.00004 0.00007 -0.00020 -0.00022 0.00020 115 4XY 0.00002 -0.00002 0.00016 0.00013 0.00001 116 4XZ -0.00002 -0.00004 -0.00003 -0.00001 0.00015 117 4YZ -0.00001 0.00002 0.00010 0.00007 -0.00005 118 14 C 1S -0.00004 0.00004 -0.00143 0.00148 -0.00027 119 2S -0.00024 0.00022 0.00040 -0.00027 -0.00121 120 2PX 0.00007 -0.00001 -0.00001 -0.00016 0.00001 121 2PY -0.00004 -0.00009 0.00011 0.00010 -0.00011 122 2PZ -0.00003 0.00005 0.00006 -0.00010 -0.00007 123 3S 0.00390 -0.00114 -0.01095 0.00347 0.00866 124 3PX 0.00067 -0.00053 -0.00292 0.00154 -0.00176 125 3PY -0.00174 0.00054 0.00305 -0.00031 -0.00245 126 3PZ 0.00152 -0.00086 -0.00369 0.00158 0.00229 127 4XX -0.00002 0.00004 0.00022 -0.00022 -0.00006 128 4YY 0.00003 0.00002 0.00020 -0.00020 -0.00028 129 4ZZ -0.00004 0.00007 0.00020 -0.00022 -0.00020 130 4XY 0.00002 0.00002 0.00016 -0.00014 0.00001 131 4XZ 0.00002 -0.00004 0.00003 -0.00001 -0.00015 132 4YZ -0.00001 -0.00002 0.00010 -0.00007 -0.00005 133 15 C 1S 0.00007 -0.00002 -0.69703 0.70732 0.00002 134 2S -0.00005 0.00026 -0.03506 0.03500 -0.00001 135 2PX 0.00002 -0.00001 0.00001 0.00000 0.00022 136 2PY -0.00005 0.00002 -0.00030 0.00042 0.00006 137 2PZ 0.00000 0.00001 -0.00004 0.00004 0.00005 138 3S 0.00061 -0.00183 0.01273 -0.00842 0.00035 139 3PX 0.00066 -0.00065 -0.00144 0.00102 0.00032 140 3PY 0.00538 -0.00398 -0.00995 0.00503 0.00221 141 3PZ -0.00053 0.00017 0.00112 -0.00039 -0.00033 142 4XX 0.00008 -0.00005 0.00634 -0.00660 -0.00015 143 4YY 0.00071 -0.00066 0.00550 -0.00587 -0.00004 144 4ZZ 0.00011 -0.00006 0.00631 -0.00659 -0.00004 145 4XY 0.00009 -0.00009 -0.00014 0.00014 -0.00003 146 4XZ -0.00006 0.00001 0.00002 0.00009 0.00000 147 4YZ -0.00005 0.00005 0.00008 -0.00009 0.00004 148 16 C 1S -0.00001 0.00002 -0.00147 0.00153 0.00009 149 2S -0.00013 0.00014 0.00036 -0.00024 0.00005 150 2PX -0.00002 -0.00001 -0.00006 0.00010 -0.00005 151 2PY -0.00004 -0.00009 0.00011 0.00006 0.00002 152 2PZ -0.00002 -0.00001 -0.00007 0.00018 -0.00005 153 3S 0.00336 -0.00039 -0.01123 0.00284 0.00094 154 3PX -0.00125 0.00062 0.00387 -0.00144 -0.00009 155 3PY -0.00163 0.00077 0.00326 -0.00048 -0.00065 156 3PZ -0.00118 0.00063 0.00385 -0.00156 -0.00012 157 4XX 0.00002 0.00001 0.00016 -0.00020 0.00003 158 4YY 0.00009 -0.00003 0.00026 -0.00021 0.00004 159 4ZZ 0.00001 0.00000 0.00025 -0.00024 0.00006 160 4XY -0.00001 0.00000 -0.00009 0.00007 -0.00002 161 4XZ 0.00003 -0.00005 0.00004 -0.00001 0.00000 162 4YZ -0.00002 0.00000 -0.00017 0.00015 0.00000 163 17 C 1S 0.00001 0.00002 0.00149 0.00151 -0.00009 164 2S 0.00015 0.00012 -0.00036 -0.00024 -0.00005 165 2PX 0.00002 -0.00001 0.00006 0.00010 0.00005 166 2PY -0.00003 0.00009 0.00011 -0.00006 0.00002 167 2PZ 0.00002 -0.00001 0.00008 0.00018 0.00005 168 3S -0.00338 -0.00007 0.01127 0.00268 -0.00094 169 3PX 0.00131 0.00050 -0.00389 -0.00138 0.00009 170 3PY -0.00169 -0.00061 0.00326 0.00043 -0.00065 171 3PZ 0.00124 0.00051 -0.00387 -0.00151 0.00012 172 4XX -0.00002 0.00001 -0.00016 -0.00020 -0.00003 173 4YY -0.00010 -0.00002 -0.00026 -0.00020 -0.00004 174 4ZZ -0.00001 0.00000 -0.00025 -0.00024 -0.00006 175 4XY -0.00001 0.00000 -0.00009 -0.00007 -0.00002 176 4XZ -0.00003 -0.00004 -0.00004 -0.00001 0.00000 177 4YZ -0.00002 0.00001 -0.00017 -0.00015 0.00000 178 18 H 1S -0.00004 -0.00003 0.00007 0.00005 0.00024 179 2S 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197 4ZZ -0.00005 0.00049 198 4XY 0.00000 0.00000 0.00188 199 4XZ 0.00000 0.00000 0.00000 0.00009 200 4YZ 0.00000 0.00000 0.00000 0.00000 0.00187 201 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 202 2S 0.00000 0.00000 0.00000 0.00000 0.00000 203 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 204 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 205 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 206 3S 0.00000 0.00000 0.00000 0.00000 0.00000 207 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 208 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 209 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 210 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 211 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 212 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 213 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 214 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 215 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 201 202 203 204 205 201 23 O 1S 2.07870 202 2S -0.04263 0.50228 203 2PX 0.00000 0.00000 0.68665 204 2PY 0.00000 0.00000 0.00000 0.60050 205 2PZ 0.00000 0.00000 0.00000 0.00000 0.70002 206 3S -0.04096 0.45743 0.00000 0.00000 0.00000 207 3PX 0.00000 0.00000 0.23520 0.00000 0.00000 208 3PY 0.00000 0.00000 0.00000 0.16423 0.00000 209 3PZ 0.00000 0.00000 0.00000 0.00000 0.24000 210 4XX -0.00042 -0.00520 0.00000 0.00000 0.00000 211 4YY -0.00035 -0.00609 0.00000 0.00000 0.00000 212 4ZZ -0.00041 -0.00532 0.00000 0.00000 0.00000 213 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 214 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 215 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 206 207 208 209 210 206 3S 0.76574 207 3PX 0.00000 0.32260 208 3PY 0.00000 0.00000 0.18079 209 3PZ 0.00000 0.00000 0.00000 0.32936 210 4XX -0.00710 0.00000 0.00000 0.00000 0.00051 211 4YY -0.01650 0.00000 0.00000 0.00000 -0.00006 212 4ZZ -0.00724 0.00000 0.00000 0.00000 0.00014 213 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 214 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 215 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 211 212 213 214 215 211 4YY 0.00322 212 4ZZ -0.00005 0.00049 213 4XY 0.00000 0.00000 0.00188 214 4XZ 0.00000 0.00000 0.00000 0.00009 215 4YZ 0.00000 0.00000 0.00000 0.00000 0.00187 Gross orbital populations: 1 1 1 C 1S 1.99219 2 2S 0.68736 3 2PX 0.70947 4 2PY 0.67630 5 2PZ 0.73161 6 3S 0.59368 7 3PX 0.30498 8 3PY 0.25590 9 3PZ 0.31517 10 4XX 0.00525 11 4YY -0.00779 12 4ZZ 0.01084 13 4XY 0.00793 14 4XZ 0.00477 15 4YZ 0.00798 16 2 H 1S 0.52976 17 2S 0.31096 18 3 H 1S 0.51761 19 2S 0.30193 20 4 C 1S 1.99271 21 2S 0.71001 22 2PX 0.54597 23 2PY 0.74831 24 2PZ 0.71116 25 3S 0.61536 26 3PX 0.33511 27 3PY 0.22953 28 3PZ 0.24789 29 4XX -0.01841 30 4YY 0.01452 31 4ZZ -0.00571 32 4XY 0.00494 33 4XZ 0.00606 34 4YZ 0.00899 35 5 H 1S 0.52721 36 2S 0.30806 37 6 C 1S 1.99201 38 2S 0.71237 39 2PX 0.58844 40 2PY 0.75286 41 2PZ 0.72758 42 3S 0.51855 43 3PX 0.39831 44 3PY 0.20190 45 3PZ 0.19125 46 4XX -0.02110 47 4YY 0.00270 48 4ZZ 0.00506 49 4XY 0.00594 50 4XZ 0.00490 51 4YZ 0.01261 52 7 H 1S 0.52868 53 2S 0.32008 54 8 C 1S 1.99271 55 2S 0.71001 56 2PX 0.54597 57 2PY 0.74831 58 2PZ 0.71116 59 3S 0.61536 60 3PX 0.33511 61 3PY 0.22953 62 3PZ 0.24789 63 4XX -0.01841 64 4YY 0.01452 65 4ZZ -0.00571 66 4XY 0.00494 67 4XZ 0.00606 68 4YZ 0.00899 69 9 H 1S 0.52721 70 2S 0.30806 71 10 C 1S 1.99201 72 2S 0.71237 73 2PX 0.58844 74 2PY 0.75286 75 2PZ 0.72758 76 3S 0.51855 77 3PX 0.39831 78 3PY 0.20190 79 3PZ 0.19125 80 4XX -0.02110 81 4YY 0.00270 82 4ZZ 0.00506 83 4XY 0.00594 84 4XZ 0.00490 85 4YZ 0.01261 86 11 H 1S 0.52868 87 2S 0.32008 88 12 C 1S 1.99236 89 2S 0.72875 90 2PX 0.61526 91 2PY 0.73578 92 2PZ 0.62335 93 3S 0.38550 94 3PX 0.18927 95 3PY 0.02557 96 3PZ 0.19158 97 4XX -0.01461 98 4YY 0.01115 99 4ZZ -0.01501 100 4XY 0.02782 101 4XZ 0.00550 102 4YZ 0.02903 103 13 C 1S 1.99265 104 2S 0.69839 105 2PX 0.62189 106 2PY 0.75043 107 2PZ 0.67904 108 3S 0.61000 109 3PX 0.34937 110 3PY 0.19043 111 3PZ 0.32533 112 4XX -0.01394 113 4YY 0.00199 114 4ZZ -0.00315 115 4XY 0.00813 116 4XZ 0.00515 117 4YZ 0.01023 118 14 C 1S 1.99265 119 2S 0.69839 120 2PX 0.62189 121 2PY 0.75043 122 2PZ 0.67904 123 3S 0.61000 124 3PX 0.34937 125 3PY 0.19043 126 3PZ 0.32533 127 4XX -0.01394 128 4YY 0.00199 129 4ZZ -0.00315 130 4XY 0.00813 131 4XZ 0.00515 132 4YZ 0.01023 133 15 C 1S 1.99236 134 2S 0.72875 135 2PX 0.61526 136 2PY 0.73578 137 2PZ 0.62335 138 3S 0.38550 139 3PX 0.18927 140 3PY 0.02557 141 3PZ 0.19158 142 4XX -0.01461 143 4YY 0.01115 144 4ZZ -0.01501 145 4XY 0.02782 146 4XZ 0.00550 147 4YZ 0.02903 148 16 C 1S 1.99200 149 2S 0.71655 150 2PX 0.62442 151 2PY 0.78442 152 2PZ 0.64986 153 3S 0.56622 154 3PX 0.33327 155 3PY 0.17895 156 3PZ 0.31250 157 4XX -0.01214 158 4YY 0.00405 159 4ZZ -0.00796 160 4XY 0.00933 161 4XZ 0.00495 162 4YZ 0.01073 163 17 C 1S 1.99200 164 2S 0.71655 165 2PX 0.62442 166 2PY 0.78442 167 2PZ 0.64986 168 3S 0.56622 169 3PX 0.33327 170 3PY 0.17895 171 3PZ 0.31250 172 4XX -0.01214 173 4YY 0.00405 174 4ZZ -0.00796 175 4XY 0.00933 176 4XZ 0.00495 177 4YZ 0.01073 178 18 H 1S 0.52751 179 2S 0.30777 180 19 H 1S 0.52751 181 2S 0.30777 182 20 H 1S 0.52756 183 2S 0.31305 184 21 H 1S 0.52756 185 2S 0.31305 186 22 O 1S 1.99242 187 2S 0.90551 188 2PX 0.96435 189 2PY 0.91600 190 2PZ 0.98051 191 3S 1.06347 192 3PX 0.61538 193 3PY 0.44693 194 3PZ 0.62244 195 4XX -0.01269 196 4YY -0.00044 197 4ZZ -0.01312 198 4XY 0.00848 199 4XZ 0.00037 200 4YZ 0.00830 201 23 O 1S 1.99242 202 2S 0.90551 203 2PX 0.96435 204 2PY 0.91600 205 2PZ 0.98051 206 3S 1.06347 207 3PX 0.61538 208 3PY 0.44693 209 3PZ 0.62244 210 4XX -0.01269 211 4YY -0.00044 212 4ZZ -0.01312 213 4XY 0.00848 214 4XZ 0.00037 215 4YZ 0.00830 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.117049 0.368122 0.344235 0.361802 -0.039364 -0.067753 2 H 0.368122 0.566598 -0.031425 -0.034352 -0.001140 0.005414 3 H 0.344235 -0.031425 0.557172 -0.026297 0.000077 -0.002228 4 C 0.361802 -0.034352 -0.026297 5.066765 0.366381 0.518831 5 H -0.039364 -0.001140 0.000077 0.366381 0.552391 -0.039634 6 C -0.067753 0.005414 -0.002228 0.518831 -0.039634 4.903747 7 H 0.006373 -0.000115 -0.000212 -0.049442 -0.003435 0.370581 8 C 0.361801 -0.034352 -0.026297 -0.072732 0.004904 -0.052842 9 H -0.039364 -0.001140 0.000077 0.004904 -0.000131 0.007082 10 C -0.067752 0.005414 -0.002228 -0.052843 0.007082 0.529001 11 H 0.006373 -0.000115 -0.000212 0.006253 -0.000109 -0.046843 12 C 0.001508 0.000334 -0.000029 -0.003648 -0.001178 -0.005183 13 C -0.026552 -0.002932 0.003419 0.104989 -0.014861 -0.002853 14 C -0.026552 -0.002933 0.003419 -0.030005 0.001992 -0.028236 15 C 0.001508 0.000334 -0.000029 -0.000585 -0.000005 -0.001259 16 C 0.000121 -0.000006 -0.000002 -0.001294 -0.000030 0.000805 17 C 0.000121 -0.000006 -0.000002 -0.001227 0.000093 0.004816 18 H -0.003129 0.001509 0.000053 -0.008524 -0.000165 0.000742 19 H -0.003129 0.001509 0.000053 0.000560 -0.000070 0.000592 20 H 0.000000 0.000000 0.000000 0.000009 0.000000 0.000056 21 H 0.000000 0.000000 0.000000 -0.000037 -0.000002 -0.000106 22 O 0.000126 0.000000 -0.000001 -0.000009 0.000000 0.000091 23 O 0.000126 0.000000 -0.000001 -0.003074 0.002478 -0.001457 7 8 9 10 11 12 1 C 0.006373 0.361801 -0.039364 -0.067752 0.006373 0.001508 2 H -0.000115 -0.034352 -0.001140 0.005414 -0.000115 0.000334 3 H -0.000212 -0.026297 0.000077 -0.002228 -0.000212 -0.000029 4 C -0.049442 -0.072732 0.004904 -0.052843 0.006253 -0.003648 5 H -0.003435 0.004904 -0.000131 0.007082 -0.000109 -0.001178 6 C 0.370581 -0.052842 0.007082 0.529001 -0.046843 -0.005183 7 H 0.567625 0.006253 -0.000109 -0.046843 -0.003208 0.000956 8 C 0.006253 5.066763 0.366381 0.518831 -0.049441 -0.000585 9 H -0.000109 0.366381 0.552391 -0.039634 -0.003435 -0.000005 10 C -0.046843 0.518831 -0.039634 4.903748 0.370581 -0.001259 11 H -0.003208 -0.049441 -0.003435 0.370581 0.567625 -0.000054 12 C 0.000956 -0.000585 -0.000005 -0.001259 -0.000054 4.384215 13 C -0.000038 -0.030004 0.001992 -0.028236 -0.000308 0.353401 14 C -0.000308 0.104989 -0.014861 -0.002852 -0.000038 -0.005437 15 C -0.000054 -0.003648 -0.001178 -0.005183 0.000956 -0.016945 16 C 0.000129 -0.001226 0.000093 0.004816 0.000540 -0.013093 17 C 0.000540 -0.001294 -0.000030 0.000804 0.000129 0.370909 18 H -0.000049 0.000560 -0.000070 0.000592 0.000005 -0.027287 19 H 0.000005 -0.008524 -0.000165 0.000742 -0.000049 0.002153 20 H -0.000001 -0.000037 -0.000002 -0.000106 0.000064 0.003231 21 H 0.000064 0.000009 0.000000 0.000056 -0.000001 -0.031799 22 O 0.000000 -0.003073 0.002478 -0.001457 0.000040 -0.000098 23 O 0.000040 -0.000009 0.000000 0.000091 0.000000 0.521194 13 14 15 16 17 18 1 C -0.026552 -0.026552 0.001508 0.000121 0.000121 -0.003129 2 H -0.002932 -0.002933 0.000334 -0.000006 -0.000006 0.001509 3 H 0.003419 0.003419 -0.000029 -0.000002 -0.000002 0.000053 4 C 0.104989 -0.030005 -0.000585 -0.001294 -0.001227 -0.008524 5 H -0.014861 0.001992 -0.000005 -0.000030 0.000093 -0.000165 6 C -0.002853 -0.028236 -0.001259 0.000805 0.004816 0.000742 7 H -0.000038 -0.000308 -0.000054 0.000129 0.000540 -0.000049 8 C -0.030004 0.104989 -0.003648 -0.001226 -0.001294 0.000560 9 H 0.001992 -0.014861 -0.001178 0.000093 -0.000030 -0.000070 10 C -0.028236 -0.002852 -0.005183 0.004816 0.000804 0.000592 11 H -0.000308 -0.000038 0.000956 0.000540 0.000129 0.000005 12 C 0.353401 -0.005437 -0.016945 -0.013093 0.370909 -0.027287 13 C 5.440538 0.298380 -0.005437 -0.001273 -0.112898 0.343348 14 C 0.298380 5.440536 0.353402 -0.112898 -0.001274 -0.033389 15 C -0.005437 0.353402 4.384215 0.370909 -0.013093 0.002153 16 C -0.001273 -0.112898 0.370909 5.250492 0.418630 -0.000511 17 C -0.112898 -0.001274 -0.013093 0.418630 5.250492 0.006578 18 H 0.343348 -0.033389 0.002153 -0.000511 0.006578 0.557402 19 H -0.033389 0.343348 -0.027287 0.006578 -0.000511 -0.006739 20 H -0.000725 0.007115 -0.031799 0.341332 -0.035023 0.000017 21 H 0.007115 -0.000725 0.003231 -0.035023 0.341332 -0.000159 22 O 0.005149 -0.072884 0.521194 -0.067772 0.005855 -0.000055 23 O -0.072884 0.005149 -0.000098 0.005855 -0.067772 0.002396 19 20 21 22 23 1 C -0.003129 0.000000 0.000000 0.000126 0.000126 2 H 0.001509 0.000000 0.000000 0.000000 0.000000 3 H 0.000053 0.000000 0.000000 -0.000001 -0.000001 4 C 0.000560 0.000009 -0.000037 -0.000009 -0.003074 5 H -0.000070 0.000000 -0.000002 0.000000 0.002478 6 C 0.000592 0.000056 -0.000106 0.000091 -0.001457 7 H 0.000005 -0.000001 0.000064 0.000000 0.000040 8 C -0.008524 -0.000037 0.000009 -0.003073 -0.000009 9 H -0.000165 -0.000002 0.000000 0.002478 0.000000 10 C 0.000742 -0.000106 0.000056 -0.001457 0.000091 11 H -0.000049 0.000064 -0.000001 0.000040 0.000000 12 C 0.002153 0.003231 -0.031799 -0.000098 0.521194 13 C -0.033389 -0.000725 0.007115 0.005149 -0.072884 14 C 0.343348 0.007115 -0.000725 -0.072884 0.005149 15 C -0.027287 -0.031799 0.003231 0.521194 -0.000098 16 C 0.006578 0.341332 -0.035023 -0.067772 0.005855 17 C -0.000511 -0.035023 0.341332 0.005855 -0.067772 18 H -0.006739 0.000017 -0.000159 -0.000055 0.002396 19 H 0.557402 -0.000159 0.000017 0.002396 -0.000055 20 H -0.000159 0.561665 -0.006952 0.001997 -0.000069 21 H 0.000017 -0.006952 0.561665 -0.000069 0.001997 22 O 0.002396 0.001997 -0.000069 8.104010 0.000000 23 O -0.000055 -0.000069 0.001997 0.000000 8.104010 Mulliken charges: 1 1 C -0.295670 2 H 0.159277 3 H 0.180460 4 C -0.146425 5 H 0.164724 6 C -0.093364 7 H 0.151246 8 C -0.146425 9 H 0.164723 10 C -0.093365 11 H 0.151246 12 C 0.468700 13 C -0.225939 14 C -0.225938 15 C 0.468699 16 C -0.167170 17 C -0.167171 18 H 0.164724 19 H 0.164724 20 H 0.159389 21 H 0.159389 22 O -0.497917 23 O -0.497917 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.044067 4 C 0.018299 6 C 0.057882 8 C 0.018299 10 C 0.057882 12 C 0.468700 13 C -0.061215 14 C -0.061215 15 C 0.468699 16 C -0.007782 17 C -0.007782 22 O -0.497917 23 O -0.497917 APT charges: 1 1 C -0.011957 2 H 0.008593 3 H -0.005284 4 C 0.124160 5 H 0.016033 6 C -0.101140 7 H 0.058043 8 C 0.124161 9 H 0.016031 10 C -0.101140 11 H 0.058043 12 C 0.793351 13 C -0.163493 14 C -0.163493 15 C 0.793350 16 C -0.074232 17 C -0.074233 18 H 0.013763 19 H 0.013763 20 H 0.027416 21 H 0.027416 22 O -0.689576 23 O -0.689576 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.008648 4 C 0.140192 6 C -0.043097 8 C 0.140193 10 C -0.043098 12 C 0.793351 13 C -0.149730 14 C -0.149730 15 C 0.793350 16 C -0.046816 17 C -0.046816 22 O -0.689576 23 O -0.689576 Electronic spatial extent (au): = 1884.5991 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.0305 Y= 0.0000 Z= 1.0150 Tot= 3.1959 Quadrupole moment (field-independent basis, Debye-Ang): XX= -70.8588 YY= -90.9024 ZZ= -68.8674 XY= -0.0001 XZ= 5.1611 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.0174 YY= -14.0262 ZZ= 8.0088 XY= -0.0001 XZ= 5.1611 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.1678 YYY= 0.0001 ZZZ= -0.9498 XYY= -31.0558 XXY= -0.0001 XXZ= 1.2948 XZZ= 3.5491 YZZ= 0.0000 YYZ= 10.3251 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1077.9900 YYYY= -1090.7889 ZZZZ= -386.0638 XXXY= -0.0003 XXXZ= 34.4032 YYYX= -0.0004 YYYZ= 0.0000 ZZZX= 7.6172 ZZZY= 0.0000 XXYY= -360.7434 XXZZ= -246.9334 YYZZ= -210.5963 XXYZ= 0.0001 YYXZ= 16.1757 ZZXY= 0.0000 N-N= 7.762867121938D+02 E-N=-2.891328798711D+03 KE= 5.702169980990D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.132686 29.025291 2 O -19.132684 29.027017 3 O -10.274830 15.888067 4 O -10.274819 15.885391 5 O -10.226025 15.889404 6 O -10.226013 15.886173 7 O -10.214672 15.872834 8 O -10.213864 15.886965 9 O -10.213565 15.884226 10 O -10.209365 15.880418 11 O -10.208867 15.891830 12 O -10.207659 15.875955 13 O -10.207120 15.886299 14 O -1.031518 2.599184 15 O -1.029426 2.647076 16 O -0.889677 1.403030 17 O -0.833708 1.611693 18 O -0.769956 1.577952 19 O -0.728819 1.512709 20 O -0.727858 1.554113 21 O -0.685766 1.855268 22 O -0.623252 1.412358 23 O -0.584887 1.486050 24 O -0.579907 1.376925 25 O -0.549244 1.335758 26 O -0.537783 0.982746 27 O -0.492162 1.409407 28 O -0.482318 1.660283 29 O -0.467586 1.060922 30 O -0.467210 1.593699 31 O -0.446774 1.187496 32 O -0.417005 2.128804 33 O -0.407498 1.353670 34 O -0.406957 1.311343 35 O -0.400060 1.633183 36 O -0.395699 1.353827 37 O -0.393202 1.495936 38 O -0.390813 1.748594 39 O -0.378756 1.566619 40 O -0.372115 1.423883 41 O -0.328524 1.280465 42 O -0.286863 1.379692 43 O -0.258061 1.592616 44 O -0.254001 1.804144 45 O -0.251416 1.980414 46 O -0.241143 2.008772 47 V -0.090796 1.805109 48 V -0.037407 1.483856 49 V -0.021621 1.392540 50 V 0.040899 1.917993 51 V 0.068740 1.618413 52 V 0.080164 0.951101 53 V 0.108376 1.001839 54 V 0.120686 0.990394 55 V 0.135534 1.044283 56 V 0.135805 1.294266 57 V 0.150975 1.218454 58 V 0.151360 1.184664 59 V 0.159623 1.496467 60 V 0.173768 1.333279 61 V 0.174876 1.295632 62 V 0.196985 1.530974 63 V 0.198690 1.664812 64 V 0.206719 1.324330 65 V 0.219136 1.582710 66 V 0.252732 1.680444 67 V 0.269475 1.445152 68 V 0.295165 1.713895 69 V 0.318334 1.935739 70 V 0.335721 1.539319 71 V 0.345348 2.189862 72 V 0.361944 2.304298 73 V 0.379294 1.639519 74 V 0.430795 1.700105 75 V 0.448571 2.610006 76 V 0.484252 2.208746 77 V 0.485588 1.819331 78 V 0.503505 1.824259 79 V 0.519246 2.031912 80 V 0.528328 2.069203 81 V 0.544285 1.932927 82 V 0.547859 2.193093 83 V 0.561385 2.008997 84 V 0.566987 2.075029 85 V 0.584462 2.038063 86 V 0.602193 2.223715 87 V 0.617948 2.577737 88 V 0.624377 2.120977 89 V 0.649024 2.522775 90 V 0.656911 2.583011 91 V 0.664585 3.131465 92 V 0.675697 2.673756 93 V 0.692453 2.480181 94 V 0.724763 2.442884 95 V 0.728627 2.462211 96 V 0.745670 2.505153 97 V 0.750020 2.587639 98 V 0.768379 2.422718 99 V 0.792238 2.601135 100 V 0.804182 2.416617 101 V 0.815425 2.547663 102 V 0.821304 2.825083 103 V 0.826042 2.567085 104 V 0.826845 2.690116 105 V 0.839275 2.810817 106 V 0.842469 2.799255 107 V 0.865706 2.481240 108 V 0.873004 2.677261 109 V 0.882906 2.465067 110 V 0.893390 2.565394 111 V 0.915746 2.467204 112 V 0.923460 2.539042 113 V 0.928624 2.452588 114 V 0.949060 2.710452 115 V 0.958531 2.419578 116 V 0.968060 2.616391 117 V 0.992044 2.807888 118 V 1.015221 2.381596 119 V 1.046394 3.018592 120 V 1.057888 2.983838 121 V 1.069807 2.755986 122 V 1.092671 2.428657 123 V 1.124894 3.029814 124 V 1.147136 2.334645 125 V 1.181472 2.455760 126 V 1.209170 2.415010 127 V 1.223885 2.486015 128 V 1.233204 2.544751 129 V 1.274250 2.459924 130 V 1.283298 2.411002 131 V 1.341472 2.768417 132 V 1.357895 2.616542 133 V 1.400695 2.537981 134 V 1.407917 2.628022 135 V 1.417841 2.603383 136 V 1.421227 2.621828 137 V 1.437169 2.689856 138 V 1.453594 2.654189 139 V 1.486327 2.714486 140 V 1.522515 2.877141 141 V 1.539916 2.719025 142 V 1.545160 2.743115 143 V 1.629005 2.869585 144 V 1.640414 2.861978 145 V 1.652418 2.945706 146 V 1.701768 3.250550 147 V 1.771292 2.839884 148 V 1.775275 3.043565 149 V 1.794619 3.108312 150 V 1.832372 2.922223 151 V 1.845106 3.083815 152 V 1.847203 3.289835 153 V 1.859490 3.252022 154 V 1.890062 3.198340 155 V 1.902548 3.164890 156 V 1.910443 3.312273 157 V 1.919812 3.029875 158 V 1.925173 3.385685 159 V 1.942458 3.435197 160 V 1.983066 3.607421 161 V 1.985866 3.369965 162 V 2.024510 3.655178 163 V 2.042208 3.471547 164 V 2.052205 3.533028 165 V 2.082742 3.426871 166 V 2.098585 3.496932 167 V 2.105076 3.475091 168 V 2.114880 3.611828 169 V 2.136632 3.522538 170 V 2.202006 3.776082 171 V 2.204499 3.613991 172 V 2.217570 3.544398 173 V 2.242028 3.550178 174 V 2.277685 3.603608 175 V 2.282240 3.648776 176 V 2.307532 3.794206 177 V 2.320142 3.783193 178 V 2.344101 3.634115 179 V 2.368275 3.753895 180 V 2.403911 3.736082 181 V 2.452217 4.004577 182 V 2.471260 3.860357 183 V 2.507147 4.166219 184 V 2.572421 4.088742 185 V 2.579768 4.024919 186 V 2.597398 3.867443 187 V 2.628700 4.144970 188 V 2.628834 4.574866 189 V 2.634120 4.187869 190 V 2.655789 4.452507 191 V 2.668949 4.212015 192 V 2.680993 4.189326 193 V 2.711678 4.496283 194 V 2.763696 4.538813 195 V 2.832340 4.520263 196 V 2.911431 4.763391 197 V 2.955407 4.473326 198 V 2.969664 4.701171 199 V 2.979063 4.939989 200 V 3.016214 5.041232 201 V 3.182023 4.869535 202 V 3.254001 5.166847 203 V 3.993182 10.222297 204 V 4.031865 10.096382 205 V 4.088903 10.510132 206 V 4.186586 10.275244 207 V 4.256597 10.344810 208 V 4.306650 10.413370 209 V 4.354093 10.443015 210 V 4.365538 10.632054 211 V 4.524756 10.466125 212 V 4.544553 10.816242 213 V 4.638158 10.713855 214 V 4.662114 11.232237 215 V 4.945224 11.803388 Total kinetic energy from orbitals= 5.702169980989D+02 Exact polarizability: 119.753 0.000 136.314 3.579 0.000 96.774 Approx polarizability: 188.511 0.000 294.695 -10.929 0.000 172.800 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 --- -439.7994 -0.0004 0.0005 0.0009 3.4887 5.1852 Low frequencies --- 8.6010 83.5664 101.0796 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 27.7535856 13.4207469 18.0041482 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 -- -439.7994 83.5659 101.0790 Red. masses -- 9.7706 4.8337 7.7663 Frc consts -- 1.1135 0.0199 0.0468 IR Inten -- 2.9457 0.6127 11.6666 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.04 0.00 -0.10 0.00 -0.02 0.00 0.06 2 1 -0.18 0.00 -0.05 0.00 -0.27 0.00 -0.04 0.00 0.06 3 1 0.08 0.00 0.21 0.00 -0.08 0.00 -0.02 0.00 0.07 4 6 0.35 0.05 -0.24 0.03 0.02 0.18 -0.02 0.00 0.05 5 1 0.13 0.04 -0.08 0.07 -0.02 0.33 -0.04 0.00 0.06 6 6 0.02 0.07 0.02 0.02 0.22 0.10 0.00 0.00 0.05 7 1 -0.11 0.03 0.04 0.04 0.36 0.20 0.00 0.00 0.05 8 6 0.35 -0.05 -0.24 -0.03 0.02 -0.18 -0.02 0.00 0.05 9 1 0.13 -0.04 -0.08 -0.07 -0.02 -0.33 -0.04 0.00 0.06 10 6 0.02 -0.07 0.02 -0.02 0.22 -0.10 0.00 0.00 0.05 11 1 -0.11 -0.03 0.04 -0.04 0.36 -0.20 0.00 0.00 0.05 12 6 -0.05 -0.02 0.02 0.04 -0.05 -0.08 0.01 0.03 -0.03 13 6 -0.36 -0.10 0.26 0.00 -0.03 0.00 -0.04 0.00 0.01 14 6 -0.36 0.10 0.26 0.00 -0.03 0.00 -0.04 0.00 0.01 15 6 -0.05 0.02 0.02 -0.04 -0.05 0.08 0.01 -0.03 -0.03 16 6 0.00 0.00 -0.02 -0.02 -0.08 0.04 -0.25 0.00 0.20 17 6 0.00 0.00 -0.02 0.02 -0.08 -0.04 -0.25 0.00 0.20 18 1 0.10 0.05 -0.03 -0.06 -0.02 0.02 -0.03 0.01 0.00 19 1 0.10 -0.05 -0.03 0.06 -0.02 -0.02 -0.03 -0.01 0.00 20 1 0.04 -0.01 -0.06 -0.04 -0.10 0.07 -0.37 0.00 0.31 21 1 0.04 0.01 -0.06 0.04 -0.10 -0.07 -0.37 0.00 0.31 22 8 0.02 0.00 -0.01 -0.10 -0.03 0.18 0.26 -0.08 -0.26 23 8 0.02 0.00 -0.01 0.10 -0.03 -0.18 0.26 0.08 -0.26 4 5 6 A A A Frequencies -- 126.9653 132.7616 185.4196 Red. masses -- 4.5339 5.3490 6.5376 Frc consts -- 0.0431 0.0555 0.1324 IR Inten -- 0.8166 0.2022 5.4267 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.17 0.00 0.06 0.00 0.06 0.00 0.19 0.00 2 1 0.00 -0.13 0.00 -0.05 0.00 0.05 0.00 0.38 0.00 3 1 0.00 -0.40 0.00 0.09 0.00 0.16 0.00 -0.10 0.00 4 6 0.25 -0.04 -0.02 0.13 0.00 -0.01 0.22 0.17 -0.18 5 1 0.41 -0.07 0.02 0.12 0.00 0.00 0.13 0.19 -0.20 6 6 0.14 0.03 0.00 0.26 0.00 -0.04 0.08 0.06 -0.08 7 1 0.25 0.10 0.00 0.35 0.00 -0.08 0.14 0.00 -0.16 8 6 -0.25 -0.04 0.02 0.13 0.00 -0.01 -0.22 0.17 0.18 9 1 -0.41 -0.07 -0.02 0.12 0.00 0.00 -0.13 0.19 0.20 10 6 -0.14 0.03 0.00 0.26 0.00 -0.04 -0.08 0.06 0.08 11 1 -0.25 0.10 0.00 0.35 0.00 -0.08 -0.14 0.00 0.16 12 6 -0.06 0.03 0.00 -0.08 -0.01 -0.02 0.05 -0.09 0.06 13 6 -0.03 0.09 0.01 0.04 0.00 -0.14 -0.11 -0.13 0.12 14 6 0.03 0.09 -0.01 0.04 0.00 -0.14 0.11 -0.13 -0.12 15 6 0.06 0.03 0.00 -0.08 0.01 -0.02 -0.05 -0.09 -0.06 16 6 0.02 -0.02 0.00 -0.21 0.00 0.08 -0.02 -0.05 -0.04 17 6 -0.02 -0.02 0.00 -0.21 0.00 0.08 0.02 -0.05 0.04 18 1 -0.01 0.11 -0.02 0.05 -0.01 -0.14 -0.02 -0.17 0.10 19 1 0.01 0.11 0.02 0.05 0.01 -0.14 0.02 -0.17 -0.10 20 1 0.04 -0.05 0.01 -0.31 0.00 0.18 -0.04 0.00 -0.06 21 1 -0.04 -0.05 -0.01 -0.31 0.00 0.18 0.04 0.00 0.06 22 8 0.19 0.01 -0.01 -0.14 0.03 0.07 -0.17 -0.06 0.02 23 8 -0.19 0.01 0.01 -0.14 -0.03 0.07 0.17 -0.06 -0.02 7 8 9 A A A Frequencies -- 273.0475 284.5225 403.1470 Red. masses -- 4.3692 3.6739 7.0987 Frc consts -- 0.1919 0.1752 0.6798 IR Inten -- 0.4764 1.8325 16.3352 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.00 0.24 0.00 -0.04 0.10 0.00 -0.10 2 1 0.00 -0.06 0.00 0.41 0.00 -0.03 0.33 0.00 -0.09 3 1 0.00 -0.03 0.00 0.20 0.00 -0.22 0.03 0.00 -0.36 4 6 0.00 -0.03 0.01 0.14 0.00 0.06 -0.04 -0.01 0.01 5 1 0.00 -0.03 0.02 0.18 0.00 0.04 0.00 0.00 -0.02 6 6 -0.01 -0.02 0.01 -0.15 0.00 0.14 0.09 -0.01 -0.05 7 1 -0.03 -0.01 0.03 -0.39 0.00 0.24 0.22 -0.01 -0.10 8 6 0.00 -0.03 -0.01 0.14 0.00 0.06 -0.04 0.01 0.01 9 1 0.00 -0.03 -0.02 0.18 0.00 0.04 0.00 0.00 -0.02 10 6 0.01 -0.02 -0.01 -0.15 0.00 0.14 0.09 0.01 -0.05 11 1 0.03 -0.01 -0.03 -0.39 0.00 0.24 0.22 0.01 -0.10 12 6 -0.13 0.01 0.08 0.00 -0.02 -0.05 -0.01 0.05 0.11 13 6 -0.03 0.01 0.00 0.05 0.00 -0.06 0.04 0.04 0.17 14 6 0.03 0.01 0.00 0.05 0.00 -0.06 0.04 -0.04 0.17 15 6 0.13 0.01 -0.08 0.00 0.02 -0.05 -0.01 -0.05 0.11 16 6 0.25 -0.01 -0.21 -0.05 0.00 -0.03 0.12 0.02 0.16 17 6 -0.25 -0.01 0.21 -0.05 0.00 -0.03 0.12 -0.02 0.16 18 1 -0.01 0.01 -0.01 0.00 0.00 -0.03 0.06 -0.01 0.20 19 1 0.01 0.01 0.01 0.00 0.00 -0.03 0.06 0.01 0.20 20 1 0.45 -0.03 -0.38 -0.10 -0.01 0.03 0.18 0.02 0.10 21 1 -0.45 -0.03 0.38 -0.10 0.01 0.03 0.18 -0.02 0.10 22 8 -0.07 0.05 0.08 -0.08 0.03 -0.05 -0.23 -0.06 -0.26 23 8 0.07 0.05 -0.08 -0.08 -0.03 -0.05 -0.23 0.06 -0.26 10 11 12 A A A Frequencies -- 436.0788 455.7281 472.8269 Red. masses -- 5.2222 9.5947 2.3253 Frc consts -- 0.5851 1.1741 0.3063 IR Inten -- 2.5261 1.3763 7.4680 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.06 0.00 -0.10 0.00 0.03 -0.15 0.00 0.13 2 1 0.00 -0.07 0.00 -0.18 0.00 0.02 -0.58 0.00 0.11 3 1 0.00 -0.05 0.00 -0.07 0.00 0.11 -0.02 0.00 0.60 4 6 -0.01 -0.06 0.01 -0.05 0.00 -0.02 0.07 0.01 -0.05 5 1 -0.09 -0.05 0.04 -0.06 0.00 -0.01 0.08 0.00 -0.06 6 6 -0.11 -0.05 0.05 0.01 0.00 -0.02 -0.08 0.00 0.00 7 1 -0.25 -0.05 0.10 0.07 0.00 -0.05 -0.18 0.01 0.05 8 6 0.01 -0.06 -0.01 -0.05 0.00 -0.02 0.07 -0.01 -0.05 9 1 0.09 -0.05 -0.04 -0.06 0.00 -0.01 0.08 0.00 -0.06 10 6 0.11 -0.05 -0.05 0.01 0.00 -0.02 -0.08 0.00 0.00 11 1 0.25 -0.05 -0.10 0.07 0.00 -0.05 -0.18 -0.01 0.05 12 6 -0.05 0.05 0.09 0.07 -0.34 0.00 0.06 0.03 -0.01 13 6 -0.22 -0.05 0.24 0.12 -0.04 0.18 0.08 0.01 -0.05 14 6 0.22 -0.05 -0.24 0.12 0.04 0.18 0.08 -0.01 -0.05 15 6 0.05 0.05 -0.09 0.07 0.34 0.00 0.06 -0.03 -0.01 16 6 -0.09 0.07 0.03 -0.08 0.04 -0.04 0.05 0.00 0.06 17 6 0.09 0.07 -0.03 -0.08 -0.04 -0.04 0.05 0.00 0.06 18 1 -0.19 -0.19 0.32 0.04 0.18 0.07 0.15 -0.01 -0.07 19 1 0.19 -0.19 -0.32 0.04 -0.18 0.07 0.15 0.01 -0.07 20 1 -0.18 0.13 0.06 -0.11 -0.19 0.20 -0.02 0.02 0.12 21 1 0.18 0.13 -0.06 -0.11 0.19 0.20 -0.02 -0.02 0.12 22 8 0.08 0.07 0.12 0.00 0.38 -0.10 -0.06 -0.02 -0.04 23 8 -0.08 0.07 -0.12 0.00 -0.38 -0.10 -0.06 0.02 -0.04 13 14 15 A A A Frequencies -- 477.8559 569.7954 585.8132 Red. masses -- 5.1127 3.0216 2.2526 Frc consts -- 0.6879 0.5780 0.4555 IR Inten -- 0.5519 1.1605 0.3696 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 0.00 0.03 0.00 -0.01 0.00 -0.02 2 1 0.00 0.01 0.00 0.00 -0.10 0.00 0.08 0.00 -0.02 3 1 0.00 0.05 0.00 0.00 0.27 0.00 -0.04 0.00 -0.12 4 6 -0.03 0.01 0.00 -0.13 -0.02 0.05 -0.02 0.00 0.01 5 1 0.02 0.02 -0.03 -0.11 -0.02 0.05 -0.04 0.00 0.02 6 6 0.02 0.00 -0.02 0.23 -0.01 -0.07 0.01 0.00 0.00 7 1 0.05 -0.01 -0.04 0.54 0.00 -0.19 0.06 0.00 -0.02 8 6 0.03 0.01 0.00 0.13 -0.02 -0.05 -0.02 0.00 0.01 9 1 -0.02 0.02 0.03 0.11 -0.02 -0.05 -0.04 0.00 0.02 10 6 -0.02 0.00 0.02 -0.23 -0.01 0.07 0.01 0.00 0.00 11 1 -0.05 -0.01 0.04 -0.54 0.00 0.19 0.06 0.00 -0.02 12 6 0.15 -0.02 0.16 -0.04 0.00 0.01 0.16 0.04 -0.14 13 6 0.22 0.06 0.08 -0.04 -0.06 0.02 -0.05 0.00 0.04 14 6 -0.22 0.06 -0.08 0.04 -0.06 -0.02 -0.05 0.00 0.04 15 6 -0.15 -0.02 -0.16 0.04 0.00 -0.01 0.16 -0.04 -0.14 16 6 -0.11 -0.05 -0.18 0.00 0.05 0.02 0.03 0.00 0.01 17 6 0.11 -0.05 0.18 0.00 0.05 -0.02 0.03 0.00 0.01 18 1 0.32 -0.12 0.15 -0.09 -0.11 0.07 -0.19 -0.02 0.11 19 1 -0.32 -0.12 -0.15 0.09 -0.11 -0.07 -0.19 0.02 0.11 20 1 -0.19 0.19 -0.32 -0.01 0.06 0.02 -0.45 0.03 0.42 21 1 0.19 0.19 0.32 0.01 0.06 -0.02 -0.45 -0.03 0.42 22 8 0.09 -0.03 0.11 0.02 0.01 0.04 -0.04 0.00 0.04 23 8 -0.09 -0.03 -0.11 -0.02 0.01 -0.04 -0.04 0.00 0.04 16 17 18 A A A Frequencies -- 630.0224 761.8221 776.1388 Red. masses -- 5.8629 3.7694 3.6844 Frc consts -- 1.3711 1.2889 1.3077 IR Inten -- 0.6644 5.9522 0.2080 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.16 0.00 0.11 0.00 0.02 0.00 2 1 0.00 0.10 0.00 -0.22 0.00 0.10 0.00 -0.09 0.00 3 1 0.00 -0.14 0.00 0.24 0.00 0.46 0.00 0.12 0.00 4 6 0.07 0.02 -0.03 0.00 -0.12 -0.01 -0.02 0.02 0.04 5 1 -0.02 0.02 0.01 0.09 -0.09 -0.17 0.17 0.03 -0.12 6 6 -0.05 0.03 0.00 -0.03 -0.03 -0.11 0.01 -0.05 0.05 7 1 -0.13 0.02 0.03 -0.04 0.08 -0.03 0.06 -0.03 0.04 8 6 -0.07 0.02 0.03 0.00 0.12 -0.01 0.02 0.02 -0.04 9 1 0.02 0.02 -0.01 0.09 0.09 -0.17 -0.17 0.03 0.12 10 6 0.05 0.03 0.00 -0.03 0.03 -0.11 -0.01 -0.05 -0.05 11 1 0.13 0.02 -0.03 -0.04 -0.08 -0.03 -0.06 -0.03 -0.04 12 6 0.03 -0.04 -0.07 -0.01 0.05 0.01 0.04 -0.12 -0.05 13 6 0.05 -0.24 -0.14 0.10 0.06 0.16 -0.07 0.18 0.06 14 6 -0.05 -0.24 0.14 0.10 -0.06 0.16 0.07 0.18 -0.06 15 6 -0.03 -0.04 0.07 -0.01 -0.05 0.01 -0.04 -0.12 0.05 16 6 0.07 0.29 -0.01 -0.11 -0.02 -0.14 0.01 0.13 -0.04 17 6 -0.07 0.29 0.01 -0.11 0.02 -0.14 -0.01 0.13 0.04 18 1 0.11 -0.21 -0.18 -0.20 0.08 0.28 -0.31 0.33 0.06 19 1 -0.11 -0.21 0.18 -0.20 -0.08 0.28 0.31 0.33 -0.06 20 1 0.09 0.38 -0.11 -0.16 -0.07 -0.06 -0.01 0.30 -0.16 21 1 -0.09 0.38 0.11 -0.16 0.07 -0.06 0.01 0.30 0.16 22 8 0.12 -0.06 0.10 0.00 -0.07 0.01 -0.03 -0.16 0.00 23 8 -0.12 -0.06 -0.10 0.00 0.07 0.01 0.03 -0.16 0.00 19 20 21 A A A Frequencies -- 777.4049 792.6486 808.2610 Red. masses -- 1.9716 6.5844 1.5892 Frc consts -- 0.7020 2.4374 0.6117 IR Inten -- 14.3733 0.6098 25.4904 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 0.00 0.07 0.00 0.02 0.00 0.04 0.00 0.04 2 1 -0.06 0.00 0.06 0.00 0.00 0.00 0.01 0.00 0.04 3 1 0.19 0.00 0.24 0.00 0.02 0.00 0.05 0.00 0.05 4 6 -0.03 -0.08 -0.01 0.00 -0.01 0.01 0.02 -0.06 0.01 5 1 -0.45 -0.04 0.10 -0.27 0.00 0.11 0.30 -0.06 -0.16 6 6 0.04 0.00 -0.07 0.03 -0.02 0.01 -0.07 -0.02 -0.03 7 1 -0.40 0.03 0.13 -0.01 -0.01 0.03 0.36 0.08 -0.12 8 6 -0.03 0.08 -0.01 0.00 -0.01 -0.01 0.02 0.06 0.01 9 1 -0.45 0.04 0.10 0.27 0.00 -0.11 0.30 0.06 -0.16 10 6 0.04 0.00 -0.07 -0.03 -0.02 -0.01 -0.07 0.02 -0.03 11 1 -0.40 -0.03 0.13 0.01 -0.01 -0.03 0.36 -0.08 -0.12 12 6 0.00 -0.03 0.00 0.32 0.10 -0.26 0.00 -0.03 -0.02 13 6 -0.07 -0.02 -0.05 -0.10 -0.05 0.11 -0.05 0.00 -0.05 14 6 -0.07 0.02 -0.05 0.10 -0.05 -0.11 -0.05 0.00 -0.05 15 6 0.00 0.03 0.00 -0.32 0.10 0.26 0.00 0.03 -0.02 16 6 0.05 0.01 0.06 0.11 -0.07 -0.12 0.03 0.01 0.08 17 6 0.05 -0.01 0.06 -0.11 -0.07 0.12 0.03 -0.01 0.08 18 1 -0.07 -0.05 -0.03 -0.12 -0.06 0.13 -0.38 -0.08 0.14 19 1 -0.07 0.05 -0.03 0.12 -0.06 -0.13 -0.38 0.08 0.14 20 1 0.03 0.04 0.07 0.26 -0.13 -0.21 0.17 0.04 -0.07 21 1 0.03 -0.04 0.07 -0.26 -0.13 0.21 0.17 -0.04 -0.07 22 8 0.00 0.03 0.00 0.08 0.04 -0.06 0.01 0.04 0.00 23 8 0.00 -0.03 0.00 -0.08 0.04 0.06 0.01 -0.04 0.00 22 23 24 A A A Frequencies -- 808.5857 849.3942 855.7212 Red. masses -- 2.8388 1.4357 1.5630 Frc consts -- 1.0936 0.6103 0.6743 IR Inten -- 1.5147 7.2092 1.9777 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.12 0.00 0.04 0.00 0.06 0.00 -0.08 0.00 2 1 0.00 -0.13 0.00 0.14 0.00 0.07 0.00 -0.08 0.00 3 1 0.00 0.18 0.00 0.00 0.00 -0.06 0.00 0.13 0.00 4 6 0.03 0.09 0.11 -0.01 -0.07 0.00 -0.07 -0.01 -0.03 5 1 0.40 0.14 -0.32 -0.02 -0.05 -0.05 0.57 -0.05 -0.21 6 6 0.01 -0.14 0.17 -0.05 0.00 0.00 -0.08 0.06 -0.06 7 1 0.21 -0.03 0.17 0.32 0.11 -0.05 0.13 0.00 -0.20 8 6 -0.03 0.09 -0.11 -0.01 0.07 0.00 0.07 -0.01 0.03 9 1 -0.40 0.15 0.32 -0.02 0.05 -0.05 -0.57 -0.05 0.21 10 6 -0.01 -0.14 -0.17 -0.05 0.00 0.00 0.08 0.06 0.06 11 1 -0.21 -0.03 -0.17 0.32 -0.11 -0.05 -0.13 0.00 0.20 12 6 0.00 0.03 0.00 -0.05 -0.01 0.04 0.02 0.01 -0.02 13 6 0.04 -0.06 0.00 -0.02 -0.01 -0.01 0.02 -0.02 0.03 14 6 -0.04 -0.06 0.00 -0.02 0.01 -0.01 -0.02 -0.02 -0.03 15 6 0.00 0.03 0.00 -0.05 0.01 0.04 -0.02 0.01 0.02 16 6 0.01 -0.02 0.02 0.06 0.00 -0.04 0.03 0.00 0.01 17 6 -0.01 -0.02 -0.01 0.06 0.00 -0.04 -0.03 0.00 -0.01 18 1 0.00 -0.14 0.06 0.37 0.07 -0.24 -0.09 -0.09 0.12 19 1 0.00 -0.14 -0.06 0.37 -0.07 -0.24 0.09 -0.09 -0.12 20 1 0.03 -0.08 0.04 -0.28 0.01 0.26 0.05 -0.04 0.02 21 1 -0.03 -0.08 -0.04 -0.28 -0.01 0.26 -0.05 -0.04 -0.02 22 8 0.01 0.03 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 23 8 -0.01 0.03 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 885.0226 917.3022 931.1908 Red. masses -- 1.6846 1.7413 2.0610 Frc consts -- 0.7774 0.8633 1.0530 IR Inten -- 50.6587 3.7003 3.0086 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.05 0.14 0.00 -0.02 0.00 -0.02 0.00 2 1 0.14 0.00 0.06 -0.26 0.00 -0.03 0.00 -0.07 0.00 3 1 -0.02 0.00 -0.09 0.24 0.00 0.38 0.00 -0.28 0.00 4 6 -0.01 -0.05 -0.01 -0.03 0.13 -0.03 0.01 0.04 0.01 5 1 -0.23 -0.03 0.04 -0.35 0.20 -0.06 -0.13 0.06 0.04 6 6 -0.03 0.01 0.01 -0.04 0.00 0.05 0.05 -0.01 -0.03 7 1 0.21 0.10 -0.01 0.32 -0.12 -0.19 -0.29 -0.11 0.03 8 6 -0.01 0.05 -0.01 -0.03 -0.13 -0.03 -0.01 0.04 -0.01 9 1 -0.23 0.03 0.04 -0.35 -0.20 -0.06 0.13 0.06 -0.04 10 6 -0.03 -0.01 0.01 -0.04 0.00 0.05 -0.05 -0.01 0.03 11 1 0.21 -0.10 -0.01 0.32 0.12 -0.19 0.29 -0.11 -0.03 12 6 0.09 0.02 -0.08 0.00 0.00 0.01 -0.01 0.00 0.00 13 6 0.00 -0.02 0.03 0.01 0.00 -0.01 0.13 0.03 0.08 14 6 0.00 0.02 0.03 0.01 0.00 -0.01 -0.13 0.03 -0.08 15 6 0.09 -0.02 -0.08 0.00 0.00 0.01 0.01 0.00 0.00 16 6 -0.08 0.00 0.04 0.00 0.00 -0.01 0.09 0.03 0.09 17 6 -0.08 0.00 0.04 0.00 0.00 -0.01 -0.09 0.03 -0.09 18 1 0.32 0.09 -0.18 -0.05 -0.04 0.04 -0.20 -0.22 0.38 19 1 0.32 -0.09 -0.18 -0.05 0.04 0.04 0.20 -0.22 -0.38 20 1 0.32 -0.02 -0.31 -0.02 0.00 0.01 0.16 -0.12 0.15 21 1 0.32 0.02 -0.31 -0.02 0.00 0.01 -0.16 -0.12 -0.15 22 8 -0.03 0.00 0.02 0.00 0.00 0.00 0.00 -0.02 0.01 23 8 -0.03 0.00 0.02 0.00 0.00 0.00 0.00 -0.02 -0.01 28 29 30 A A A Frequencies -- 968.8324 980.3941 984.5655 Red. masses -- 1.3749 1.8589 1.6861 Frc consts -- 0.7604 1.0527 0.9630 IR Inten -- 13.2060 6.0751 1.2534 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 0.15 0.00 0.03 0.00 0.19 2 1 0.00 0.00 0.00 0.00 0.67 0.00 0.44 0.00 0.22 3 1 0.00 -0.14 0.00 0.00 0.41 0.00 -0.08 0.00 -0.22 4 6 0.03 0.00 -0.02 0.03 -0.14 -0.01 -0.04 0.09 -0.03 5 1 -0.28 0.02 0.09 0.14 -0.19 0.08 0.10 0.18 -0.46 6 6 -0.10 -0.01 0.03 0.01 0.02 0.02 0.02 -0.03 -0.02 7 1 0.58 0.05 -0.19 0.02 0.20 0.16 -0.20 -0.15 -0.03 8 6 -0.03 0.00 0.02 -0.03 -0.14 0.01 -0.04 -0.09 -0.03 9 1 0.28 0.02 -0.09 -0.14 -0.19 -0.08 0.10 -0.18 -0.46 10 6 0.10 -0.01 -0.03 -0.01 0.02 -0.02 0.02 0.03 -0.02 11 1 -0.58 0.05 0.19 -0.02 0.20 -0.16 -0.20 0.15 -0.03 12 6 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 -0.01 13 6 0.03 0.02 0.03 0.03 0.01 0.04 -0.01 0.01 0.01 14 6 -0.03 0.02 -0.03 -0.03 0.01 -0.04 -0.01 -0.01 0.01 15 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 -0.01 16 6 0.03 0.01 0.03 0.03 0.01 0.04 0.00 0.00 0.01 17 6 -0.03 0.01 -0.03 -0.03 0.01 -0.04 0.00 0.00 0.01 18 1 0.08 -0.02 0.03 0.06 -0.04 0.06 0.04 0.05 -0.05 19 1 -0.08 -0.02 -0.03 -0.06 -0.04 -0.06 0.04 -0.05 -0.05 20 1 0.05 -0.03 0.05 0.07 -0.05 0.06 0.01 0.01 -0.01 21 1 -0.05 -0.03 -0.05 -0.07 -0.05 -0.06 0.01 -0.01 -0.01 22 8 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 23 8 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1005.1700 1017.9261 1029.6375 Red. masses -- 1.4828 1.2997 1.2827 Frc consts -- 0.8827 0.7935 0.8012 IR Inten -- 14.0679 1.0572 0.9192 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.00 -0.09 0.00 -0.03 0.00 0.00 -0.01 0.00 2 1 -0.33 0.00 -0.11 0.00 -0.23 0.00 0.00 -0.04 0.00 3 1 0.17 0.00 0.31 0.00 0.12 0.00 0.00 0.03 0.00 4 6 -0.07 0.00 0.04 -0.02 0.01 -0.01 0.00 0.00 0.00 5 1 0.38 -0.02 -0.16 0.02 0.03 -0.09 0.00 0.01 -0.02 6 6 0.03 -0.02 0.02 0.02 0.00 0.00 0.00 0.00 0.00 7 1 -0.10 -0.10 0.00 -0.09 0.01 0.05 -0.02 0.00 0.01 8 6 -0.07 0.00 0.04 0.02 0.01 0.01 0.00 0.00 0.00 9 1 0.38 0.02 -0.16 -0.02 0.03 0.09 0.00 0.01 0.02 10 6 0.03 0.02 0.02 -0.02 0.00 0.00 0.00 0.00 0.00 11 1 -0.10 0.10 0.00 0.09 0.01 -0.05 0.02 0.00 -0.01 12 6 -0.01 0.00 -0.05 0.02 -0.01 0.01 0.01 0.00 0.00 13 6 -0.04 0.02 0.02 -0.02 0.01 0.07 0.00 0.00 0.01 14 6 -0.04 -0.02 0.02 0.02 0.01 -0.07 0.00 0.00 -0.01 15 6 -0.01 0.00 -0.05 -0.02 -0.01 -0.01 -0.01 0.00 0.00 16 6 0.01 0.01 0.03 0.03 0.02 0.06 0.09 0.01 -0.06 17 6 0.01 -0.01 0.03 -0.03 0.02 -0.06 -0.09 0.01 0.06 18 1 0.21 0.25 -0.23 0.58 0.09 -0.23 0.11 0.02 -0.04 19 1 0.21 -0.25 -0.23 -0.58 0.09 0.23 -0.11 0.02 0.04 20 1 0.02 0.09 -0.04 0.18 -0.06 -0.01 -0.49 0.00 0.48 21 1 0.02 -0.09 -0.04 -0.18 -0.06 0.01 0.49 0.00 -0.48 22 8 0.00 0.01 0.01 0.00 -0.02 0.00 0.00 -0.01 0.00 23 8 0.00 -0.01 0.01 0.00 -0.02 0.00 0.00 -0.01 0.00 34 35 36 A A A Frequencies -- 1082.3464 1099.0053 1109.1344 Red. masses -- 1.5309 1.1950 1.1894 Frc consts -- 1.0567 0.8504 0.8621 IR Inten -- 22.9888 0.4687 19.1999 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.03 0.00 0.02 0.00 -0.01 0.00 -0.03 2 1 0.10 0.00 0.04 0.00 0.00 0.00 -0.05 0.00 -0.04 3 1 -0.05 0.00 -0.09 0.00 0.37 0.00 -0.01 0.00 -0.01 4 6 0.05 0.03 0.00 0.04 0.04 0.05 -0.02 -0.01 -0.03 5 1 -0.12 0.00 0.24 0.15 -0.08 0.49 -0.11 0.08 -0.34 6 6 -0.02 0.01 -0.03 -0.02 -0.03 -0.03 0.03 0.03 0.05 7 1 0.02 -0.04 -0.09 -0.05 -0.31 -0.24 0.06 0.44 0.35 8 6 0.05 -0.03 0.00 -0.04 0.04 -0.05 -0.02 0.01 -0.03 9 1 -0.12 0.00 0.24 -0.15 -0.08 -0.49 -0.11 -0.08 -0.34 10 6 -0.02 -0.01 -0.03 0.02 -0.03 0.03 0.03 -0.03 0.05 11 1 0.02 0.04 -0.09 0.05 -0.31 0.24 0.06 -0.44 0.35 12 6 -0.07 -0.01 -0.06 0.00 0.00 0.00 -0.02 0.00 -0.01 13 6 0.04 0.06 0.03 0.00 0.00 0.00 0.03 0.01 0.01 14 6 0.04 -0.06 0.03 0.00 0.00 0.00 0.03 -0.01 0.01 15 6 -0.07 0.01 -0.06 0.00 0.00 0.00 -0.02 0.00 -0.01 16 6 0.04 0.03 0.04 0.00 0.00 0.00 0.01 0.01 0.01 17 6 0.04 -0.03 0.04 0.00 0.00 0.00 0.01 -0.01 0.01 18 1 -0.17 0.44 -0.11 0.06 0.01 -0.03 -0.10 0.05 0.03 19 1 -0.17 -0.44 -0.11 -0.06 0.01 0.03 -0.10 -0.05 0.03 20 1 -0.11 0.35 -0.10 0.01 0.00 0.01 -0.05 0.15 -0.05 21 1 -0.11 -0.35 -0.10 -0.01 0.00 -0.01 -0.05 -0.15 -0.05 22 8 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1129.6454 1145.7212 1165.0066 Red. masses -- 2.3269 1.1513 1.1242 Frc consts -- 1.7495 0.8904 0.8990 IR Inten -- 4.0040 1.6971 13.9204 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 0.05 0.00 -0.04 0.00 0.01 0.00 0.01 2 1 0.07 0.00 0.06 0.00 -0.47 0.00 0.00 0.00 0.01 3 1 0.07 0.00 0.10 0.00 0.78 0.00 0.02 0.00 0.04 4 6 -0.02 0.13 0.06 0.05 -0.01 -0.05 -0.01 0.00 0.01 5 1 0.27 0.05 0.29 -0.17 0.03 -0.09 0.07 -0.02 0.04 6 6 -0.03 0.14 -0.12 -0.01 0.00 0.00 0.00 0.01 -0.01 7 1 -0.01 0.48 0.11 -0.01 0.11 0.08 -0.02 -0.05 -0.05 8 6 -0.02 -0.13 0.06 -0.05 -0.01 0.05 -0.01 0.00 0.01 9 1 0.27 -0.05 0.29 0.17 0.03 0.09 0.07 0.02 0.04 10 6 -0.03 -0.14 -0.12 0.01 0.00 0.00 0.00 -0.01 -0.01 11 1 -0.01 -0.48 0.11 0.01 0.11 -0.08 -0.02 0.05 -0.05 12 6 0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 -0.01 13 6 -0.02 0.00 0.00 0.02 0.00 -0.02 0.01 -0.05 0.02 14 6 -0.02 0.00 0.00 -0.02 0.00 0.02 0.01 0.05 0.02 15 6 0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.01 16 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.03 0.00 17 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 18 1 0.09 -0.04 -0.03 -0.13 -0.04 0.07 0.18 -0.36 0.14 19 1 0.09 0.04 -0.03 0.13 -0.04 -0.07 0.18 0.36 0.14 20 1 0.04 -0.10 0.04 0.01 -0.01 0.01 -0.18 0.47 -0.21 21 1 0.04 0.10 0.04 -0.01 -0.01 -0.01 -0.18 -0.47 -0.21 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 40 41 42 A A A Frequencies -- 1246.1230 1297.9141 1322.9625 Red. masses -- 1.9885 1.6910 1.5897 Frc consts -- 1.8193 1.6784 1.6393 IR Inten -- 0.0076 3.0851 1.5196 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 0.00 0.22 0.00 0.00 -0.06 0.00 2 1 0.00 0.07 0.00 0.00 -0.82 0.00 0.00 0.04 0.00 3 1 0.00 -0.05 0.00 0.00 -0.37 0.00 0.00 -0.03 0.00 4 6 -0.01 0.01 0.01 0.01 -0.06 0.00 -0.06 0.08 -0.10 5 1 0.01 0.01 -0.01 0.11 -0.11 0.12 0.18 -0.09 0.44 6 6 0.00 0.00 0.01 -0.02 -0.01 -0.06 0.00 -0.07 0.01 7 1 0.01 -0.02 -0.01 0.01 0.15 0.05 0.07 0.37 0.32 8 6 0.01 0.01 -0.01 -0.01 -0.06 0.00 0.06 0.08 0.10 9 1 -0.01 0.01 0.01 -0.11 -0.11 -0.12 -0.18 -0.09 -0.44 10 6 0.00 0.00 -0.01 0.02 -0.01 0.06 0.00 -0.07 -0.01 11 1 -0.01 -0.02 0.01 -0.01 0.15 -0.05 -0.07 0.37 -0.32 12 6 0.12 0.00 0.15 0.00 0.00 0.01 0.00 0.00 0.00 13 6 -0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.03 -0.03 0.04 0.00 0.00 0.00 0.00 0.00 0.00 15 6 -0.12 0.00 -0.15 0.00 0.00 -0.01 0.00 0.00 0.00 16 6 0.03 0.03 0.03 0.00 0.00 0.00 0.00 0.00 0.00 17 6 -0.03 0.03 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.29 0.37 -0.17 -0.02 0.03 -0.01 0.00 -0.03 0.02 19 1 0.29 0.37 0.17 0.02 0.03 0.01 0.00 -0.03 -0.02 20 1 0.18 -0.35 0.21 0.01 -0.02 0.01 0.00 0.00 0.00 21 1 -0.18 -0.35 -0.21 -0.01 -0.02 -0.01 0.00 0.00 0.00 22 8 0.02 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 23 8 -0.02 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1323.1236 1391.4267 1392.5055 Red. masses -- 2.8087 1.5610 3.2578 Frc consts -- 2.8970 1.7806 3.7219 IR Inten -- 159.2362 0.9479 22.6357 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 0.00 0.00 0.00 -0.08 0.00 -0.10 2 1 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.07 0.00 -0.11 3 1 0.00 0.00 -0.01 0.00 0.03 0.00 -0.02 0.00 0.07 4 6 0.00 0.00 0.01 0.00 0.00 0.00 0.12 0.03 0.19 5 1 0.01 0.01 -0.01 -0.01 0.00 0.01 -0.32 0.25 -0.35 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.12 -0.12 7 1 0.00 0.01 0.01 0.00 0.01 0.01 0.00 0.11 0.03 8 6 0.00 0.00 0.01 0.00 0.00 0.00 0.12 -0.03 0.19 9 1 0.01 -0.01 -0.01 0.01 0.00 -0.01 -0.32 -0.25 -0.35 10 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.12 -0.12 11 1 0.00 -0.01 0.01 0.00 0.01 -0.01 0.00 -0.11 0.03 12 6 0.17 0.01 0.19 -0.01 -0.01 -0.01 0.01 0.00 0.00 13 6 -0.06 0.02 -0.06 0.07 -0.07 0.07 -0.05 0.10 0.00 14 6 -0.06 -0.02 -0.06 -0.07 -0.07 -0.07 -0.05 -0.10 0.00 15 6 0.17 -0.01 0.19 0.01 -0.01 0.01 0.01 0.00 0.00 16 6 -0.05 0.01 -0.06 0.04 -0.05 0.06 0.00 0.01 0.00 17 6 -0.05 -0.01 -0.06 -0.04 -0.05 -0.06 0.00 -0.01 0.00 18 1 -0.21 0.34 -0.20 -0.17 0.47 -0.15 0.24 -0.16 0.05 19 1 -0.21 -0.34 -0.20 0.17 0.47 0.15 0.24 0.16 0.05 20 1 -0.19 0.36 -0.23 -0.14 0.40 -0.16 0.00 0.02 -0.01 21 1 -0.19 -0.36 -0.23 0.14 0.40 0.16 0.00 -0.02 -0.01 22 8 -0.02 0.01 -0.03 0.00 0.04 0.00 0.01 0.02 0.00 23 8 -0.02 -0.01 -0.03 0.00 0.04 0.00 0.01 -0.02 0.00 46 47 48 A A A Frequencies -- 1409.7073 1464.4836 1497.1441 Red. masses -- 2.3983 3.1470 1.5027 Frc consts -- 2.8081 3.9766 1.9845 IR Inten -- 0.7329 13.2141 4.6914 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 0.00 0.03 -0.06 0.00 -0.05 2 1 0.00 -0.01 0.00 0.20 0.00 0.05 0.66 0.00 0.01 3 1 0.00 -0.05 0.00 0.06 0.00 0.14 0.15 0.00 0.64 4 6 -0.01 0.00 0.01 -0.04 0.03 -0.13 -0.01 0.02 0.00 5 1 0.02 0.00 -0.01 0.12 -0.12 0.38 0.03 -0.01 0.09 6 6 0.00 0.00 0.00 0.01 -0.12 0.04 0.00 -0.10 -0.02 7 1 0.00 -0.01 -0.01 0.08 0.15 0.25 0.04 0.08 0.12 8 6 0.01 0.00 -0.01 -0.04 -0.03 -0.13 -0.01 -0.02 0.00 9 1 -0.02 0.00 0.01 0.12 0.12 0.38 0.03 0.01 0.09 10 6 0.00 0.00 0.00 0.01 0.12 0.04 0.00 0.10 -0.02 11 1 0.00 -0.01 0.01 0.08 -0.15 0.25 0.04 -0.08 0.12 12 6 0.09 0.00 0.09 0.02 0.01 0.01 0.00 -0.01 0.00 13 6 -0.08 0.06 -0.10 -0.05 0.24 -0.01 0.01 -0.09 0.01 14 6 0.08 0.06 0.10 -0.05 -0.24 -0.01 0.01 0.09 0.01 15 6 -0.09 0.00 -0.09 0.02 -0.01 0.01 0.00 0.01 0.00 16 6 0.10 -0.07 0.11 -0.01 0.03 0.00 0.00 -0.01 0.00 17 6 -0.10 -0.07 -0.11 -0.01 -0.03 0.00 0.00 0.01 0.00 18 1 0.06 -0.37 0.10 0.20 -0.19 0.16 -0.08 0.08 -0.07 19 1 -0.06 -0.37 -0.10 0.20 0.19 0.16 -0.08 -0.08 -0.07 20 1 -0.12 0.50 -0.16 0.00 0.02 0.00 0.00 0.00 0.00 21 1 0.12 0.50 0.16 0.00 -0.02 0.00 0.00 0.00 0.00 22 8 0.01 0.00 0.01 0.01 0.04 0.00 0.00 -0.02 0.00 23 8 -0.01 0.00 -0.01 0.01 -0.04 0.00 0.00 0.02 0.00 49 50 51 A A A Frequencies -- 1509.0750 1509.5963 1670.3100 Red. masses -- 3.2082 2.0360 7.8221 Frc consts -- 4.3046 2.7337 12.8578 IR Inten -- 15.2190 0.7043 22.8149 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 0.00 -0.06 0.00 -0.05 0.00 0.00 0.00 2 1 0.00 -0.31 0.00 0.60 0.00 0.00 0.00 0.00 0.00 3 1 0.00 -0.08 0.00 0.10 0.00 0.52 0.01 0.00 0.01 4 6 -0.06 -0.04 -0.18 0.00 -0.05 0.01 0.00 0.00 0.00 5 1 0.09 -0.17 0.16 -0.06 0.00 -0.19 0.01 0.00 0.00 6 6 0.06 0.09 0.22 0.01 0.17 0.03 0.00 0.00 0.00 7 1 -0.03 -0.50 -0.17 -0.05 -0.17 -0.22 0.00 0.00 0.00 8 6 0.06 -0.04 0.18 0.00 0.05 0.01 0.00 0.00 0.00 9 1 -0.09 -0.17 -0.16 -0.06 0.00 -0.19 0.01 0.00 0.00 10 6 -0.06 0.09 -0.22 0.01 -0.17 0.03 0.00 0.00 0.00 11 1 0.03 -0.50 0.17 -0.05 0.17 -0.22 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.01 0.00 0.02 -0.09 0.00 13 6 0.01 0.00 0.00 -0.01 0.10 -0.01 0.00 -0.03 0.00 14 6 -0.01 0.00 0.00 -0.01 -0.10 -0.01 0.00 0.03 0.00 15 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.02 0.09 0.00 16 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.03 0.53 -0.05 17 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.03 -0.53 -0.05 18 1 -0.04 0.00 0.02 0.04 -0.06 0.07 -0.03 0.02 -0.02 19 1 0.04 0.00 -0.02 0.04 0.06 0.07 -0.03 -0.02 -0.02 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.27 -0.12 0.33 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.27 0.12 0.33 22 8 0.00 0.00 0.00 0.00 0.02 0.00 -0.01 -0.12 0.02 23 8 0.00 0.00 0.00 0.00 -0.02 0.00 -0.01 0.12 0.02 52 53 54 A A A Frequencies -- 1748.6267 1750.6744 3018.9290 Red. masses -- 10.7583 9.9710 1.0716 Frc consts -- 19.3815 18.0053 5.7545 IR Inten -- 397.1853 82.1314 16.0067 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 -0.08 0.00 0.01 2 1 0.00 -0.01 0.00 0.02 0.00 0.00 -0.03 0.00 0.16 3 1 0.00 0.02 0.00 0.00 0.00 0.02 0.95 0.00 -0.26 4 6 0.01 0.00 -0.01 0.01 0.00 0.01 0.00 0.00 0.00 5 1 -0.03 0.00 0.01 -0.03 0.01 0.00 0.00 -0.01 -0.01 6 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 7 1 -0.01 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 8 6 -0.01 0.00 0.01 0.01 0.00 0.01 0.00 0.00 0.00 9 1 0.03 0.00 -0.01 -0.03 -0.01 0.00 0.00 0.01 -0.01 10 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 11 1 0.01 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 12 6 -0.07 0.52 0.04 -0.07 0.49 0.04 0.00 0.00 0.00 13 6 0.01 -0.06 0.01 0.02 -0.08 0.01 0.00 0.00 0.00 14 6 -0.01 -0.06 -0.01 0.02 0.08 0.01 0.00 0.00 0.00 15 6 0.07 0.52 -0.04 -0.07 -0.49 0.04 0.00 0.00 0.00 16 6 0.00 -0.05 0.00 -0.01 0.16 -0.02 0.00 0.00 0.00 17 6 0.00 -0.05 0.00 -0.01 -0.16 -0.02 0.00 0.00 0.00 18 1 -0.09 0.18 -0.08 -0.10 0.18 -0.07 0.00 0.00 0.00 19 1 0.09 0.18 0.08 -0.10 -0.18 -0.07 0.00 0.00 0.00 20 1 -0.08 0.18 -0.10 0.11 -0.19 0.16 0.00 0.00 0.00 21 1 0.08 0.18 0.10 0.11 0.19 0.16 0.00 0.00 0.00 22 8 -0.04 -0.33 0.03 0.04 0.30 -0.03 0.00 0.00 0.00 23 8 0.04 -0.33 -0.03 0.04 -0.30 -0.03 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3140.6551 3189.0875 3189.9345 Red. masses -- 1.0910 1.0875 1.0869 Frc consts -- 6.3404 6.5168 6.5161 IR Inten -- 14.1152 3.7620 2.1660 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 2 1 -0.06 0.00 0.98 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.14 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.01 -0.03 -0.01 0.00 -0.03 -0.01 0.00 -0.01 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.01 0.03 -0.01 0.00 -0.03 0.01 0.00 -0.01 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 -0.02 -0.03 -0.05 0.00 -0.01 -0.01 14 6 0.00 0.00 0.00 0.02 -0.03 0.05 0.00 -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 6 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.03 0.03 0.04 17 6 0.00 0.00 0.00 0.01 -0.01 0.01 -0.03 0.03 -0.04 18 1 -0.01 -0.02 -0.03 0.24 0.34 0.55 0.04 0.06 0.10 19 1 -0.01 0.02 -0.03 -0.24 0.34 -0.55 -0.04 0.06 -0.10 20 1 0.00 0.00 0.00 0.08 0.07 0.08 -0.40 -0.37 -0.43 21 1 0.00 0.00 0.00 -0.08 0.07 -0.08 0.40 -0.37 0.43 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3202.8759 3208.8204 3220.9533 Red. masses -- 1.0927 1.0979 1.0866 Frc consts -- 6.6044 6.6604 6.6419 IR Inten -- 7.0809 8.2290 0.0193 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 0.00 0.05 0.00 0.00 -0.01 0.00 0.00 0.00 3 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.01 5 1 -0.01 -0.04 -0.01 0.00 0.01 0.00 0.06 0.39 0.10 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.03 -0.04 7 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.17 -0.33 0.44 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.01 9 1 -0.01 0.04 -0.01 0.00 -0.01 0.00 -0.06 0.39 -0.10 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.03 0.04 11 1 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.17 -0.33 -0.44 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 -0.02 -0.03 -0.05 0.01 0.01 0.01 0.00 0.00 0.00 14 6 -0.02 0.03 -0.05 0.01 -0.01 0.01 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.01 -0.01 -0.01 -0.03 -0.04 -0.04 0.00 0.00 0.00 17 6 -0.01 0.01 -0.01 -0.03 0.04 -0.04 0.00 0.00 0.00 18 1 0.23 0.34 0.54 -0.06 -0.08 -0.13 0.01 0.01 0.02 19 1 0.23 -0.34 0.54 -0.06 0.08 -0.13 -0.01 0.01 -0.02 20 1 0.09 0.09 0.10 0.39 0.36 0.43 0.00 0.00 0.00 21 1 0.09 -0.09 0.10 0.39 -0.36 0.43 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3228.7816 3237.0320 3247.0072 Red. masses -- 1.0915 1.0954 1.1038 Frc consts -- 6.7040 6.7627 6.8564 IR Inten -- 3.7557 6.6468 3.2337 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 0.00 0.05 0.00 0.00 0.00 0.00 0.00 -0.03 3 1 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 4 6 -0.01 -0.05 -0.01 -0.01 -0.05 -0.01 0.00 0.03 0.01 5 1 0.09 0.58 0.14 0.08 0.55 0.14 -0.05 -0.34 -0.09 6 6 -0.01 0.02 -0.02 0.01 -0.02 0.03 -0.02 0.03 -0.04 7 1 0.11 -0.21 0.27 -0.12 0.23 -0.31 0.18 -0.35 0.46 8 6 -0.01 0.05 -0.01 0.01 -0.05 0.01 0.00 -0.03 0.01 9 1 0.09 -0.58 0.14 -0.08 0.55 -0.14 -0.05 0.34 -0.09 10 6 -0.01 -0.02 -0.02 -0.01 -0.02 -0.03 -0.02 -0.03 -0.04 11 1 0.11 0.21 0.27 0.12 0.23 0.31 0.18 0.35 0.46 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 0.02 0.03 0.01 0.01 0.02 0.00 -0.01 -0.01 19 1 0.01 -0.02 0.03 -0.01 0.01 -0.02 0.00 0.01 -0.01 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 174.06808 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1727.280071824.844172710.03343 X 0.99941 0.00000 0.03446 Y 0.00000 1.00000 0.00000 Z -0.03446 0.00000 0.99941 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05014 0.04746 0.03196 Rotational constants (GHZ): 1.04485 0.98898 0.66595 1 imaginary frequencies ignored. Zero-point vibrational energy 475618.8 (Joules/Mol) 113.67562 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 120.23 145.43 182.67 191.01 266.78 (Kelvin) 392.85 409.36 580.04 627.42 655.69 680.29 687.53 819.81 842.85 906.46 1096.09 1116.69 1118.51 1140.44 1162.91 1163.37 1222.09 1231.19 1273.35 1319.79 1339.77 1393.93 1410.57 1416.57 1446.21 1464.57 1481.42 1557.25 1581.22 1595.80 1625.31 1648.44 1676.18 1792.89 1867.41 1903.45 1903.68 2001.95 2003.50 2028.25 2107.06 2154.05 2171.22 2171.97 2403.20 2515.88 2518.83 4343.56 4518.70 4588.38 4589.60 4608.22 4616.77 4634.23 4645.49 4657.36 4671.71 Zero-point correction= 0.181154 (Hartree/Particle) Thermal correction to Energy= 0.191373 Thermal correction to Enthalpy= 0.192317 Thermal correction to Gibbs Free Energy= 0.145293 Sum of electronic and zero-point Energies= -575.347994 Sum of electronic and thermal Energies= -575.337775 Sum of electronic and thermal Enthalpies= -575.336830 Sum of electronic and thermal Free Energies= -575.383855 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 120.088 40.753 98.971 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.370 Rotational 0.889 2.981 30.525 Vibrational 118.311 34.791 27.076 Vibration 1 0.600 1.960 3.805 Vibration 2 0.604 1.948 3.433 Vibration 3 0.611 1.926 2.992 Vibration 4 0.613 1.921 2.906 Vibration 5 0.631 1.860 2.273 Vibration 6 0.676 1.723 1.577 Vibration 7 0.683 1.702 1.506 Vibration 8 0.769 1.463 0.951 Vibration 9 0.797 1.392 0.839 Vibration 10 0.814 1.348 0.779 Vibration 11 0.830 1.310 0.730 Vibration 12 0.834 1.299 0.716 Vibration 13 0.926 1.097 0.505 Vibration 14 0.943 1.062 0.475 Q Log10(Q) Ln(Q) Total Bot 0.147925D-66 -66.829958 -153.881665 Total V=0 0.312430D+17 16.494753 37.980573 Vib (Bot) 0.156632D-80 -80.805120 -186.060664 Vib (Bot) 1 0.246306D+01 0.391474 0.901403 Vib (Bot) 2 0.202994D+01 0.307484 0.708008 Vib (Bot) 3 0.160689D+01 0.205985 0.474298 Vib (Bot) 4 0.153450D+01 0.185967 0.428205 Vib (Bot) 5 0.108117D+01 0.033894 0.078044 Vib (Bot) 6 0.706690D+00 -0.150771 -0.347163 Vib (Bot) 7 0.674113D+00 -0.171268 -0.394358 Vib (Bot) 8 0.441092D+00 -0.355471 -0.818502 Vib (Bot) 9 0.397656D+00 -0.400492 -0.922168 Vib (Bot) 10 0.374538D+00 -0.426504 -0.982061 Vib (Bot) 11 0.355885D+00 -0.448690 -1.033148 Vib (Bot) 12 0.350637D+00 -0.455143 -1.048005 Vib (Bot) 13 0.270161D+00 -0.568377 -1.308737 Vib (Bot) 14 0.258605D+00 -0.587363 -1.352454 Vib (V=0) 0.330820D+03 2.519591 5.801573 Vib (V=0) 1 0.301329D+01 0.479041 1.103034 Vib (V=0) 2 0.259062D+01 0.413403 0.951896 Vib (V=0) 3 0.218288D+01 0.339030 0.780645 Vib (V=0) 4 0.211391D+01 0.325086 0.748538 Vib (V=0) 5 0.169119D+01 0.228192 0.525431 Vib (V=0) 6 0.136569D+01 0.135351 0.311656 Vib (V=0) 7 0.133930D+01 0.126878 0.292149 Vib (V=0) 8 0.116675D+01 0.066980 0.154226 Vib (V=0) 9 0.113885D+01 0.056467 0.130020 Vib (V=0) 10 0.112472D+01 0.051046 0.117537 Vib (V=0) 11 0.111372D+01 0.046777 0.107707 Vib (V=0) 12 0.111069D+01 0.045594 0.104984 Vib (V=0) 13 0.106832D+01 0.028701 0.066087 Vib (V=0) 14 0.106292D+01 0.026500 0.061018 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.902680D+08 7.955534 18.318294 Rotational 0.104623D+07 6.019628 13.860706 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003052 -0.000000126 0.000001142 2 1 -0.000000910 0.000000038 -0.000001009 3 1 -0.000000384 -0.000000033 -0.000000460 4 6 0.000000988 -0.000005655 -0.000015610 5 1 0.000000379 0.000000892 0.000004067 6 6 -0.000006504 -0.000004738 -0.000005167 7 1 -0.000001089 0.000000082 0.000000143 8 6 0.000001184 0.000006295 -0.000014743 9 1 0.000000141 -0.000000926 0.000003777 10 6 -0.000007045 0.000004475 -0.000006072 11 1 -0.000001153 -0.000000110 0.000000147 12 6 -0.000000495 -0.000001644 0.000002587 13 6 0.000005586 0.000010886 0.000009693 14 6 0.000005012 -0.000011054 0.000009398 15 6 0.000000044 0.000001542 0.000002505 16 6 0.000002717 -0.000002379 0.000002182 17 6 0.000002784 0.000002398 0.000002129 18 1 -0.000001325 -0.000000426 0.000000000 19 1 -0.000000928 0.000000338 0.000000371 20 1 0.000000087 0.000000485 0.000001134 21 1 0.000000129 -0.000000450 0.000001148 22 8 -0.000001173 -0.000000027 0.000001321 23 8 -0.000001096 0.000000140 0.000001317 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015610 RMS 0.000004385 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000013429 RMS 0.000003043 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.02348 0.00351 0.00502 0.00605 0.00847 Eigenvalues --- 0.01246 0.01268 0.01437 0.01553 0.01665 Eigenvalues --- 0.01986 0.02146 0.02218 0.02538 0.02601 Eigenvalues --- 0.03066 0.03430 0.03573 0.03624 0.03884 Eigenvalues --- 0.04251 0.04284 0.04944 0.05151 0.05420 Eigenvalues --- 0.06068 0.07194 0.07527 0.07939 0.08931 Eigenvalues --- 0.10263 0.10330 0.10979 0.11918 0.13571 Eigenvalues --- 0.15563 0.15939 0.17624 0.20708 0.21717 Eigenvalues --- 0.22922 0.25020 0.25723 0.28518 0.30681 Eigenvalues --- 0.31427 0.31663 0.32534 0.33877 0.34929 Eigenvalues --- 0.35999 0.36055 0.36200 0.36213 0.36761 Eigenvalues --- 0.36765 0.36817 0.37099 0.39334 0.43233 Eigenvalues --- 0.55729 0.81313 0.81378 Eigenvectors required to have negative eigenvalues: R12 R7 D68 D70 D8 1 0.57025 0.57024 0.14771 -0.14771 -0.14535 D17 D58 D77 R17 D5 1 0.14535 0.11654 -0.11654 -0.10920 -0.10844 Angle between quadratic step and forces= 69.51 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00012512 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06238 0.00000 0.00000 0.00000 0.00000 2.06239 R2 2.08362 0.00000 0.00000 0.00000 0.00000 2.08362 R3 2.85758 0.00000 0.00000 -0.00002 -0.00002 2.85756 R4 2.85758 0.00000 0.00000 -0.00002 -0.00002 2.85756 R5 2.04975 0.00000 0.00000 0.00000 0.00000 2.04975 R6 2.65629 0.00000 0.00000 -0.00004 -0.00004 2.65625 R7 4.16605 -0.00001 0.00000 0.00023 0.00023 4.16628 R8 2.04927 0.00000 0.00000 0.00000 0.00000 2.04928 R9 2.64421 -0.00001 0.00000 0.00001 0.00001 2.64422 R10 2.04975 0.00000 0.00000 0.00000 0.00000 2.04975 R11 2.65629 0.00000 0.00000 -0.00004 -0.00004 2.65625 R12 4.16607 -0.00001 0.00000 0.00021 0.00021 4.16628 R13 2.04927 0.00000 0.00000 0.00000 0.00000 2.04928 R14 2.79741 0.00000 0.00000 0.00000 0.00000 2.79741 R15 2.81286 0.00000 0.00000 -0.00001 -0.00001 2.81285 R16 2.31923 0.00000 0.00000 0.00000 0.00000 2.31923 R17 2.66466 0.00001 0.00000 -0.00003 -0.00003 2.66464 R18 2.05259 0.00000 0.00000 0.00000 0.00000 2.05259 R19 2.79741 0.00000 0.00000 -0.00001 -0.00001 2.79741 R20 2.05259 0.00000 0.00000 0.00000 0.00000 2.05259 R21 2.81286 0.00000 0.00000 -0.00001 -0.00001 2.81285 R22 2.31923 0.00000 0.00000 0.00000 0.00000 2.31923 R23 2.54159 0.00000 0.00000 0.00000 0.00000 2.54159 R24 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R25 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 A1 1.88270 0.00000 0.00000 0.00000 0.00000 1.88270 A2 2.02699 0.00000 0.00000 0.00000 0.00000 2.02699 A3 2.02699 0.00000 0.00000 0.00000 0.00000 2.02699 A4 1.89062 0.00000 0.00000 -0.00001 -0.00001 1.89060 A5 1.89062 0.00000 0.00000 -0.00001 -0.00001 1.89060 A6 1.73714 0.00000 0.00000 0.00002 0.00002 1.73716 A7 2.15969 0.00000 0.00000 0.00004 0.00004 2.15973 A8 1.85838 0.00000 0.00000 0.00004 0.00004 1.85842 A9 1.55569 0.00001 0.00000 0.00003 0.00003 1.55572 A10 2.16626 0.00000 0.00000 -0.00002 -0.00002 2.16624 A11 1.77785 0.00000 0.00000 0.00004 0.00004 1.77789 A12 1.77578 -0.00001 0.00000 -0.00018 -0.00018 1.77560 A13 2.18470 0.00000 0.00000 0.00000 0.00000 2.18470 A14 1.90026 0.00000 0.00000 0.00000 0.00000 1.90026 A15 2.19029 0.00000 0.00000 -0.00001 -0.00001 2.19029 A16 2.15969 0.00000 0.00000 0.00004 0.00004 2.15973 A17 1.85838 0.00000 0.00000 0.00004 0.00004 1.85842 A18 1.55569 0.00001 0.00000 0.00004 0.00004 1.55572 A19 2.16626 0.00000 0.00000 -0.00002 -0.00002 2.16624 A20 1.77786 0.00000 0.00000 0.00003 0.00003 1.77789 A21 1.77578 -0.00001 0.00000 -0.00018 -0.00018 1.77560 A22 1.90026 0.00000 0.00000 0.00000 0.00000 1.90026 A23 2.19029 0.00000 0.00000 -0.00001 -0.00001 2.19029 A24 2.18470 0.00000 0.00000 0.00000 0.00000 2.18470 A25 2.03345 0.00000 0.00000 0.00000 0.00000 2.03344 A26 2.14287 0.00000 0.00000 0.00001 0.00001 2.14287 A27 2.10685 0.00000 0.00000 0.00000 0.00000 2.10684 A28 1.73603 0.00000 0.00000 -0.00007 -0.00007 1.73596 A29 1.77606 0.00000 0.00000 -0.00001 -0.00001 1.77606 A30 1.59929 0.00000 0.00000 -0.00003 -0.00003 1.59927 A31 2.10666 0.00000 0.00000 0.00000 0.00000 2.10666 A32 1.99032 0.00000 0.00000 0.00003 0.00003 1.99034 A33 2.09242 0.00000 0.00000 0.00002 0.00002 2.09244 A34 1.77606 0.00000 0.00000 -0.00001 -0.00001 1.77606 A35 1.73603 0.00000 0.00000 -0.00007 -0.00007 1.73596 A36 1.59930 0.00000 0.00000 -0.00003 -0.00003 1.59927 A37 2.10666 0.00000 0.00000 0.00001 0.00001 2.10666 A38 2.09242 0.00000 0.00000 0.00002 0.00002 2.09244 A39 1.99031 0.00000 0.00000 0.00003 0.00003 1.99034 A40 2.03345 0.00000 0.00000 0.00000 0.00000 2.03344 A41 2.14287 0.00000 0.00000 0.00001 0.00001 2.14287 A42 2.10685 0.00000 0.00000 0.00000 0.00000 2.10684 A43 2.12899 0.00000 0.00000 0.00000 0.00000 2.12899 A44 2.01868 0.00000 0.00000 0.00000 0.00000 2.01868 A45 2.13417 0.00000 0.00000 0.00000 0.00000 2.13417 A46 2.12899 0.00000 0.00000 0.00000 0.00000 2.12899 A47 2.01868 0.00000 0.00000 0.00000 0.00000 2.01868 A48 2.13417 0.00000 0.00000 0.00000 0.00000 2.13417 D1 -0.88921 0.00000 0.00000 -0.00002 -0.00002 -0.88923 D2 2.70117 0.00000 0.00000 -0.00012 -0.00012 2.70105 D3 0.92102 0.00001 0.00000 0.00005 0.00005 0.92108 D4 1.23150 0.00000 0.00000 -0.00003 -0.00003 1.23147 D5 -1.46131 0.00000 0.00000 -0.00013 -0.00013 -1.46144 D6 3.04173 0.00001 0.00000 0.00005 0.00005 3.04178 D7 -3.07871 0.00000 0.00000 -0.00004 -0.00004 -3.07874 D8 0.51168 0.00000 0.00000 -0.00014 -0.00014 0.51153 D9 -1.26847 0.00001 0.00000 0.00004 0.00004 -1.26844 D10 0.88922 0.00000 0.00000 0.00001 0.00001 0.88923 D11 -2.70117 0.00000 0.00000 0.00013 0.00013 -2.70105 D12 -0.92103 -0.00001 0.00000 -0.00005 -0.00005 -0.92108 D13 -1.23149 0.00000 0.00000 0.00002 0.00002 -1.23147 D14 1.46131 0.00000 0.00000 0.00014 0.00014 1.46144 D15 -3.04173 -0.00001 0.00000 -0.00004 -0.00004 -3.04178 D16 3.07871 0.00000 0.00000 0.00003 0.00003 3.07874 D17 -0.51168 0.00000 0.00000 0.00015 0.00015 -0.51153 D18 1.26847 -0.00001 0.00000 -0.00003 -0.00003 1.26844 D19 2.93001 0.00000 0.00000 0.00011 0.00011 2.93013 D20 -0.34080 0.00000 0.00000 0.00009 0.00009 -0.34071 D21 0.23934 0.00000 0.00000 -0.00001 -0.00001 0.23933 D22 -3.03147 0.00000 0.00000 -0.00003 -0.00003 -3.03150 D23 -1.73696 0.00000 0.00000 0.00010 0.00010 -1.73686 D24 1.27542 0.00001 0.00000 0.00008 0.00008 1.27550 D25 2.85071 0.00000 0.00000 -0.00004 -0.00004 2.85067 D26 0.68136 0.00000 0.00000 -0.00002 -0.00002 0.68134 D27 -1.43058 0.00000 0.00000 -0.00003 -0.00003 -1.43061 D28 -1.26190 0.00000 0.00000 0.00001 0.00001 -1.26189 D29 2.85193 0.00000 0.00000 0.00003 0.00003 2.85196 D30 0.73999 0.00000 0.00000 0.00002 0.00002 0.74001 D31 0.98924 0.00000 0.00000 -0.00008 -0.00008 0.98916 D32 -1.18011 0.00000 0.00000 -0.00006 -0.00006 -1.18017 D33 2.99113 0.00000 0.00000 -0.00007 -0.00007 2.99107 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 -3.01186 0.00000 0.00000 0.00002 0.00002 -3.01184 D36 3.01185 0.00000 0.00000 -0.00002 -0.00002 3.01184 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 0.34080 0.00000 0.00000 -0.00010 -0.00010 0.34071 D39 -2.93001 0.00000 0.00000 -0.00012 -0.00012 -2.93013 D40 3.03147 0.00000 0.00000 0.00003 0.00003 3.03150 D41 -0.23935 0.00000 0.00000 0.00002 0.00002 -0.23933 D42 -1.27541 -0.00001 0.00000 -0.00009 -0.00009 -1.27550 D43 1.73696 0.00000 0.00000 -0.00011 -0.00011 1.73686 D44 -0.68135 0.00000 0.00000 0.00002 0.00002 -0.68134 D45 -2.85071 0.00000 0.00000 0.00004 0.00004 -2.85067 D46 1.43058 0.00000 0.00000 0.00003 0.00003 1.43061 D47 -2.85193 0.00000 0.00000 -0.00003 -0.00003 -2.85196 D48 1.26191 0.00000 0.00000 -0.00001 -0.00001 1.26189 D49 -0.73999 0.00000 0.00000 -0.00002 -0.00002 -0.74001 D50 1.18011 0.00000 0.00000 0.00006 0.00006 1.18017 D51 -0.98924 0.00000 0.00000 0.00008 0.00008 -0.98916 D52 -2.99114 0.00000 0.00000 0.00007 0.00007 -2.99107 D53 -1.74095 0.00000 0.00000 0.00006 0.00006 -1.74089 D54 0.17608 0.00000 0.00000 0.00000 0.00000 0.17608 D55 2.86524 0.00000 0.00000 0.00012 0.00012 2.86535 D56 1.40797 0.00000 0.00000 0.00006 0.00006 1.40804 D57 -2.95818 0.00000 0.00000 0.00001 0.00001 -2.95818 D58 -0.26902 0.00000 0.00000 0.00012 0.00012 -0.26890 D59 -0.17851 0.00000 0.00000 0.00000 0.00000 -0.17851 D60 3.01760 0.00000 0.00000 0.00002 0.00002 3.01762 D61 2.95591 0.00000 0.00000 0.00000 0.00000 2.95590 D62 -0.13117 0.00000 0.00000 0.00002 0.00002 -0.13115 D63 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D64 1.89551 0.00000 0.00000 -0.00009 -0.00009 1.89542 D65 -1.72463 0.00000 0.00000 0.00004 0.00004 -1.72460 D66 -1.89551 0.00000 0.00000 0.00009 0.00009 -1.89542 D67 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D68 2.66304 0.00000 0.00000 0.00013 0.00013 2.66317 D69 1.72463 0.00000 0.00000 -0.00003 -0.00003 1.72460 D70 -2.66305 0.00000 0.00000 -0.00012 -0.00012 -2.66317 D71 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D72 1.74095 0.00000 0.00000 -0.00006 -0.00006 1.74089 D73 -1.40798 0.00000 0.00000 -0.00006 -0.00006 -1.40804 D74 -0.17608 0.00000 0.00000 0.00000 0.00000 -0.17608 D75 2.95818 0.00000 0.00000 0.00000 0.00000 2.95818 D76 -2.86523 0.00000 0.00000 -0.00012 -0.00012 -2.86535 D77 0.26903 0.00000 0.00000 -0.00013 -0.00013 0.26890 D78 0.17851 0.00000 0.00000 0.00000 0.00000 0.17851 D79 -3.01760 0.00000 0.00000 -0.00002 -0.00002 -3.01762 D80 -2.95591 0.00000 0.00000 0.00000 0.00000 -2.95590 D81 0.13117 0.00000 0.00000 -0.00002 -0.00002 0.13115 D82 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D83 3.08347 0.00000 0.00000 -0.00002 -0.00002 3.08344 D84 -3.08347 0.00000 0.00000 0.00002 0.00002 -3.08344 D85 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000686 0.001800 YES RMS Displacement 0.000125 0.001200 YES Predicted change in Energy=-5.060510D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0914 -DE/DX = 0.0 ! ! R2 R(1,3) 1.1026 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5122 -DE/DX = 0.0 ! ! R4 R(1,8) 1.5122 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0847 -DE/DX = 0.0 ! ! R6 R(4,6) 1.4056 -DE/DX = 0.0 ! ! R7 R(4,13) 2.2046 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0844 -DE/DX = 0.0 ! ! R9 R(6,10) 1.3993 -DE/DX = 0.0 ! ! R10 R(8,9) 1.0847 -DE/DX = 0.0 ! ! R11 R(8,10) 1.4056 -DE/DX = 0.0 ! ! R12 R(8,14) 2.2046 -DE/DX = 0.0 ! ! R13 R(10,11) 1.0844 -DE/DX = 0.0 ! ! R14 R(12,13) 1.4803 -DE/DX = 0.0 ! ! R15 R(12,17) 1.4885 -DE/DX = 0.0 ! ! R16 R(12,23) 1.2273 -DE/DX = 0.0 ! ! R17 R(13,14) 1.4101 -DE/DX = 0.0 ! ! R18 R(13,18) 1.0862 -DE/DX = 0.0 ! ! R19 R(14,15) 1.4803 -DE/DX = 0.0 ! ! R20 R(14,19) 1.0862 -DE/DX = 0.0 ! ! R21 R(15,16) 1.4885 -DE/DX = 0.0 ! ! R22 R(15,22) 1.2273 -DE/DX = 0.0 ! ! R23 R(16,17) 1.3449 -DE/DX = 0.0 ! ! R24 R(16,20) 1.0873 -DE/DX = 0.0 ! ! R25 R(17,21) 1.0873 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.8709 -DE/DX = 0.0 ! ! A2 A(2,1,4) 116.138 -DE/DX = 0.0 ! ! A3 A(2,1,8) 116.138 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.3244 -DE/DX = 0.0 ! ! A5 A(3,1,8) 108.3244 -DE/DX = 0.0 ! ! A6 A(4,1,8) 99.5309 -DE/DX = 0.0 ! ! A7 A(1,4,5) 123.7412 -DE/DX = 0.0 ! ! A8 A(1,4,6) 106.4775 -DE/DX = 0.0 ! ! A9 A(1,4,13) 89.1344 -DE/DX = 0.0 ! ! A10 A(5,4,6) 124.1177 -DE/DX = 0.0 ! ! A11 A(5,4,13) 101.8633 -DE/DX = 0.0 ! ! A12 A(6,4,13) 101.7447 -DE/DX = 0.0 ! ! A13 A(4,6,7) 125.1738 -DE/DX = 0.0 ! ! A14 A(4,6,10) 108.8766 -DE/DX = 0.0 ! ! A15 A(7,6,10) 125.4945 -DE/DX = 0.0 ! ! A16 A(1,8,9) 123.7412 -DE/DX = 0.0 ! ! A17 A(1,8,10) 106.4774 -DE/DX = 0.0 ! ! A18 A(1,8,14) 89.1342 -DE/DX = 0.0 ! ! A19 A(9,8,10) 124.1176 -DE/DX = 0.0 ! ! A20 A(9,8,14) 101.8638 -DE/DX = 0.0 ! ! A21 A(10,8,14) 101.7447 -DE/DX = 0.0 ! ! A22 A(6,10,8) 108.8766 -DE/DX = 0.0 ! ! A23 A(6,10,11) 125.4945 -DE/DX = 0.0 ! ! A24 A(8,10,11) 125.1738 -DE/DX = 0.0 ! ! A25 A(13,12,17) 116.5079 -DE/DX = 0.0 ! ! A26 A(13,12,23) 122.7772 -DE/DX = 0.0 ! ! A27 A(17,12,23) 120.7135 -DE/DX = 0.0 ! ! A28 A(4,13,12) 99.4673 -DE/DX = 0.0 ! ! A29 A(4,13,14) 101.761 -DE/DX = 0.0 ! ! A30 A(4,13,18) 91.6327 -DE/DX = 0.0 ! ! A31 A(12,13,14) 120.7027 -DE/DX = 0.0 ! ! A32 A(12,13,18) 114.0367 -DE/DX = 0.0 ! ! A33 A(14,13,18) 119.8868 -DE/DX = 0.0 ! ! A34 A(8,14,13) 101.7609 -DE/DX = 0.0 ! ! A35 A(8,14,15) 99.4675 -DE/DX = 0.0 ! ! A36 A(8,14,19) 91.6331 -DE/DX = 0.0 ! ! A37 A(13,14,15) 120.7026 -DE/DX = 0.0 ! ! A38 A(13,14,19) 119.8867 -DE/DX = 0.0 ! ! A39 A(15,14,19) 114.0366 -DE/DX = 0.0 ! ! A40 A(14,15,16) 116.5079 -DE/DX = 0.0 ! ! A41 A(14,15,22) 122.7772 -DE/DX = 0.0 ! ! A42 A(16,15,22) 120.7135 -DE/DX = 0.0 ! ! A43 A(15,16,17) 121.9823 -DE/DX = 0.0 ! ! A44 A(15,16,20) 115.6616 -DE/DX = 0.0 ! ! A45 A(17,16,20) 122.2792 -DE/DX = 0.0 ! ! A46 A(12,17,16) 121.9823 -DE/DX = 0.0 ! ! A47 A(12,17,21) 115.6616 -DE/DX = 0.0 ! ! A48 A(16,17,21) 122.2792 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -50.948 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 154.7656 -DE/DX = 0.0 ! ! D3 D(2,1,4,13) 52.7707 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) 70.5595 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) -83.7268 -DE/DX = 0.0 ! ! D6 D(3,1,4,13) 174.2783 -DE/DX = 0.0 ! ! D7 D(8,1,4,5) -176.3968 -DE/DX = 0.0 ! ! D8 D(8,1,4,6) 29.3168 -DE/DX = 0.0 ! ! D9 D(8,1,4,13) -72.6781 -DE/DX = 0.0 ! ! D10 D(2,1,8,9) 50.9483 -DE/DX = 0.0 ! ! D11 D(2,1,8,10) -154.7657 -DE/DX = 0.0 ! ! D12 D(2,1,8,14) -52.7709 -DE/DX = 0.0 ! ! D13 D(3,1,8,9) -70.5592 -DE/DX = 0.0 ! ! D14 D(3,1,8,10) 83.7267 -DE/DX = 0.0 ! ! D15 D(3,1,8,14) -174.2785 -DE/DX = 0.0 ! ! D16 D(4,1,8,9) 176.3971 -DE/DX = 0.0 ! ! D17 D(4,1,8,10) -29.3169 -DE/DX = 0.0 ! ! D18 D(4,1,8,14) 72.6779 -DE/DX = 0.0 ! ! D19 D(1,4,6,7) 167.8773 -DE/DX = 0.0 ! ! D20 D(1,4,6,10) -19.5264 -DE/DX = 0.0 ! ! D21 D(5,4,6,7) 13.7132 -DE/DX = 0.0 ! ! D22 D(5,4,6,10) -173.6905 -DE/DX = 0.0 ! ! D23 D(13,4,6,7) -99.5204 -DE/DX = 0.0 ! ! D24 D(13,4,6,10) 73.076 -DE/DX = 0.0 ! ! D25 D(1,4,13,12) 163.3337 -DE/DX = 0.0 ! ! D26 D(1,4,13,14) 39.0388 -DE/DX = 0.0 ! ! D27 D(1,4,13,18) -81.9663 -DE/DX = 0.0 ! ! D28 D(5,4,13,12) -72.3017 -DE/DX = 0.0 ! ! D29 D(5,4,13,14) 163.4034 -DE/DX = 0.0 ! ! D30 D(5,4,13,18) 42.3983 -DE/DX = 0.0 ! ! D31 D(6,4,13,12) 56.6794 -DE/DX = 0.0 ! ! D32 D(6,4,13,14) -67.6155 -DE/DX = 0.0 ! ! D33 D(6,4,13,18) 171.3794 -DE/DX = 0.0 ! ! D34 D(4,6,10,8) -0.0002 -DE/DX = 0.0 ! ! D35 D(4,6,10,11) -172.5667 -DE/DX = 0.0 ! ! D36 D(7,6,10,8) 172.5666 -DE/DX = 0.0 ! ! D37 D(7,6,10,11) 0.0 -DE/DX = 0.0 ! ! D38 D(1,8,10,6) 19.5267 -DE/DX = 0.0 ! ! D39 D(1,8,10,11) -167.8772 -DE/DX = 0.0 ! ! D40 D(9,8,10,6) 173.6903 -DE/DX = 0.0 ! ! D41 D(9,8,10,11) -13.7135 -DE/DX = 0.0 ! ! D42 D(14,8,10,6) -73.0755 -DE/DX = 0.0 ! ! D43 D(14,8,10,11) 99.5207 -DE/DX = 0.0 ! ! D44 D(1,8,14,13) -39.0387 -DE/DX = 0.0 ! ! D45 D(1,8,14,15) -163.3336 -DE/DX = 0.0 ! ! D46 D(1,8,14,19) 81.9664 -DE/DX = 0.0 ! ! D47 D(9,8,14,13) -163.4033 -DE/DX = 0.0 ! ! D48 D(9,8,14,15) 72.3018 -DE/DX = 0.0 ! ! D49 D(9,8,14,19) -42.3982 -DE/DX = 0.0 ! ! D50 D(10,8,14,13) 67.6154 -DE/DX = 0.0 ! ! D51 D(10,8,14,15) -56.6794 -DE/DX = 0.0 ! ! D52 D(10,8,14,19) -171.3794 -DE/DX = 0.0 ! ! D53 D(17,12,13,4) -99.7492 -DE/DX = 0.0 ! ! D54 D(17,12,13,14) 10.0884 -DE/DX = 0.0 ! ! D55 D(17,12,13,18) 164.1659 -DE/DX = 0.0 ! ! D56 D(23,12,13,4) 80.6709 -DE/DX = 0.0 ! ! D57 D(23,12,13,14) -169.4914 -DE/DX = 0.0 ! ! D58 D(23,12,13,18) -15.4139 -DE/DX = 0.0 ! ! D59 D(13,12,17,16) -10.228 -DE/DX = 0.0 ! ! D60 D(13,12,17,21) 172.8955 -DE/DX = 0.0 ! ! D61 D(23,12,17,16) 169.3611 -DE/DX = 0.0 ! ! D62 D(23,12,17,21) -7.5153 -DE/DX = 0.0 ! ! D63 D(4,13,14,8) 0.0 -DE/DX = 0.0 ! ! D64 D(4,13,14,15) 108.6047 -DE/DX = 0.0 ! ! D65 D(4,13,14,19) -98.8143 -DE/DX = 0.0 ! ! D66 D(12,13,14,8) -108.6047 -DE/DX = 0.0 ! ! D67 D(12,13,14,15) 0.0 -DE/DX = 0.0 ! ! D68 D(12,13,14,19) 152.5811 -DE/DX = 0.0 ! ! D69 D(18,13,14,8) 98.8138 -DE/DX = 0.0 ! ! D70 D(18,13,14,15) -152.5814 -DE/DX = 0.0 ! ! D71 D(18,13,14,19) -0.0004 -DE/DX = 0.0 ! ! D72 D(8,14,15,16) 99.7491 -DE/DX = 0.0 ! ! D73 D(8,14,15,22) -80.6711 -DE/DX = 0.0 ! ! D74 D(13,14,15,16) -10.0885 -DE/DX = 0.0 ! ! D75 D(13,14,15,22) 169.4914 -DE/DX = 0.0 ! ! D76 D(19,14,15,16) -164.1656 -DE/DX = 0.0 ! ! D77 D(19,14,15,22) 15.4143 -DE/DX = 0.0 ! ! D78 D(14,15,16,17) 10.2281 -DE/DX = 0.0 ! ! D79 D(14,15,16,20) -172.8955 -DE/DX = 0.0 ! ! D80 D(22,15,16,17) -169.361 -DE/DX = 0.0 ! ! D81 D(22,15,16,20) 7.5154 -DE/DX = 0.0 ! ! D82 D(15,16,17,12) 0.0 -DE/DX = 0.0 ! ! D83 D(15,16,17,21) 176.6696 -DE/DX = 0.0 ! ! D84 D(20,16,17,12) -176.6697 -DE/DX = 0.0 ! ! 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THEIR UNIVERSE, AND IF YOU DO NOT LIKE IT, YOU MUST MAKE YOUR OWN. -- E. R. HARRISON IN "COSMOLOGY" (1980) Job cpu time: 0 days 0 hours 15 minutes 57.0 seconds. File lengths (MBytes): RWF= 132 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 02 12:20:10 2016.