Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5640. 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 31-Oct-2016 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\ft614\Desktop\Year3 computational lab\exercise1.2\reac tants_TS_exo_PM6_jmol.chk Default route: MaxDisk=10GB ------------------------------------------------------------- # opt=(calcfc,ts) freq pm6 geom=connectivity gfprint pop=full ------------------------------------------------------------- 1/5=1,10=4,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=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=4,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.05031 -0.00048 1.40165 H 0.00299 -0.0001 1.73262 H 1.65618 -0.00111 2.33422 C 1.46279 -1.15789 0.50692 H 1.22671 -2.18431 0.73778 C 2.53436 -0.70609 -0.28973 H 3.18518 -1.3305 -0.8774 C 1.46387 1.15713 0.50775 H 1.2281 2.18354 0.73883 C 2.53492 0.705 -0.28929 H 3.18619 1.32925 -0.87664 C -0.05561 -0.69828 -0.9281 C -1.13721 -1.46506 -0.25419 C -2.2314 -0.66599 0.39315 C -2.23098 0.66717 0.39324 C -1.13628 1.46566 -0.25403 C -0.05537 0.69831 -0.92817 H 0.46397 -1.24656 -1.71859 H -3.02151 -1.26395 0.85429 H -3.02071 1.26557 0.85447 H 0.46482 1.24639 -1.71834 O -1.15967 2.67939 -0.22579 O -1.16137 -2.67878 -0.22627 Add virtual bond connecting atoms C12 and C4 Dist= 4.04D+00. Add virtual bond connecting atoms C17 and C8 Dist= 4.04D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0984 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.1121 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.52 calculate D2E/DX2 analytically ! ! R4 R(1,8) 1.5199 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.0782 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.4096 calculate D2E/DX2 analytically ! ! R7 R(4,12) 2.1392 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0765 calculate D2E/DX2 analytically ! ! R9 R(6,10) 1.4111 calculate D2E/DX2 analytically ! ! R10 R(8,9) 1.0782 calculate D2E/DX2 analytically ! ! R11 R(8,10) 1.4096 calculate D2E/DX2 analytically ! ! R12 R(8,17) 2.1402 calculate D2E/DX2 analytically ! ! R13 R(10,11) 1.0765 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.4873 calculate D2E/DX2 analytically ! ! R15 R(12,17) 1.3966 calculate D2E/DX2 analytically ! ! R16 R(12,18) 1.0934 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.5016 calculate D2E/DX2 analytically ! ! R18 R(13,23) 1.2143 calculate D2E/DX2 analytically ! ! R19 R(14,15) 1.3332 calculate D2E/DX2 analytically ! ! R20 R(14,19) 1.0929 calculate D2E/DX2 analytically ! ! R21 R(15,16) 1.5016 calculate D2E/DX2 analytically ! ! R22 R(15,20) 1.0929 calculate D2E/DX2 analytically ! ! R23 R(16,17) 1.4872 calculate D2E/DX2 analytically ! ! R24 R(16,22) 1.2143 calculate D2E/DX2 analytically ! ! R25 R(17,21) 1.0933 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 105.4734 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 115.8744 calculate D2E/DX2 analytically ! ! A3 A(2,1,8) 115.8743 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 110.2035 calculate D2E/DX2 analytically ! ! A5 A(3,1,8) 110.205 calculate D2E/DX2 analytically ! ! A6 A(4,1,8) 99.2021 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 122.6444 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 107.1519 calculate D2E/DX2 analytically ! ! A9 A(1,4,12) 92.2154 calculate D2E/DX2 analytically ! ! A10 A(5,4,6) 126.3397 calculate D2E/DX2 analytically ! ! A11 A(5,4,12) 101.1132 calculate D2E/DX2 analytically ! ! A12 A(6,4,12) 95.256 calculate D2E/DX2 analytically ! ! A13 A(4,6,7) 125.6057 calculate D2E/DX2 analytically ! ! A14 A(4,6,10) 108.7016 calculate D2E/DX2 analytically ! ! A15 A(7,6,10) 125.4489 calculate D2E/DX2 analytically ! ! A16 A(1,8,9) 122.6499 calculate D2E/DX2 analytically ! ! A17 A(1,8,10) 107.1581 calculate D2E/DX2 analytically ! ! A18 A(1,8,17) 92.1873 calculate D2E/DX2 analytically ! ! A19 A(9,8,10) 126.3486 calculate D2E/DX2 analytically ! ! A20 A(9,8,17) 101.1072 calculate D2E/DX2 analytically ! ! A21 A(10,8,17) 95.2353 calculate D2E/DX2 analytically ! ! A22 A(6,10,8) 108.7012 calculate D2E/DX2 analytically ! ! A23 A(6,10,11) 125.4482 calculate D2E/DX2 analytically ! ! A24 A(8,10,11) 125.6071 calculate D2E/DX2 analytically ! ! A25 A(4,12,13) 95.8234 calculate D2E/DX2 analytically ! ! A26 A(4,12,17) 102.4016 calculate D2E/DX2 analytically ! ! A27 A(4,12,18) 92.2897 calculate D2E/DX2 analytically ! ! A28 A(13,12,17) 121.0449 calculate D2E/DX2 analytically ! ! A29 A(13,12,18) 114.4977 calculate D2E/DX2 analytically ! ! A30 A(17,12,18) 120.089 calculate D2E/DX2 analytically ! ! A31 A(12,13,14) 116.8019 calculate D2E/DX2 analytically ! ! A32 A(12,13,23) 122.6982 calculate D2E/DX2 analytically ! ! A33 A(14,13,23) 120.4969 calculate D2E/DX2 analytically ! ! A34 A(13,14,15) 122.1371 calculate D2E/DX2 analytically ! ! A35 A(13,14,19) 114.6787 calculate D2E/DX2 analytically ! ! A36 A(15,14,19) 123.1836 calculate D2E/DX2 analytically ! ! A37 A(14,15,16) 122.137 calculate D2E/DX2 analytically ! ! A38 A(14,15,20) 123.1836 calculate D2E/DX2 analytically ! ! A39 A(16,15,20) 114.6787 calculate D2E/DX2 analytically ! ! A40 A(15,16,17) 116.8005 calculate D2E/DX2 analytically ! ! A41 A(15,16,22) 120.493 calculate D2E/DX2 analytically ! ! A42 A(17,16,22) 122.7034 calculate D2E/DX2 analytically ! ! A43 A(8,17,12) 102.3844 calculate D2E/DX2 analytically ! ! A44 A(8,17,16) 95.8078 calculate D2E/DX2 analytically ! ! A45 A(8,17,21) 92.2743 calculate D2E/DX2 analytically ! ! A46 A(12,17,16) 121.0533 calculate D2E/DX2 analytically ! ! A47 A(12,17,21) 120.0933 calculate D2E/DX2 analytically ! ! A48 A(16,17,21) 114.5051 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -47.8545 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 153.0449 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,12) 56.8517 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,5) 71.7785 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,6) -87.3221 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,12) 176.4847 calculate D2E/DX2 analytically ! ! D7 D(8,1,4,5) -172.599 calculate D2E/DX2 analytically ! ! D8 D(8,1,4,6) 28.3003 calculate D2E/DX2 analytically ! ! D9 D(8,1,4,12) -67.8929 calculate D2E/DX2 analytically ! ! D10 D(2,1,8,9) 47.8025 calculate D2E/DX2 analytically ! ! D11 D(2,1,8,10) -153.0417 calculate D2E/DX2 analytically ! ! D12 D(2,1,8,17) -56.8786 calculate D2E/DX2 analytically ! ! D13 D(3,1,8,9) -71.8316 calculate D2E/DX2 analytically ! ! D14 D(3,1,8,10) 87.3242 calculate D2E/DX2 analytically ! ! D15 D(3,1,8,17) -176.5127 calculate D2E/DX2 analytically ! ! D16 D(4,1,8,9) 172.5472 calculate D2E/DX2 analytically ! ! D17 D(4,1,8,10) -28.2971 calculate D2E/DX2 analytically ! ! D18 D(4,1,8,17) 67.866 calculate D2E/DX2 analytically ! ! D19 D(1,4,6,7) 166.5006 calculate D2E/DX2 analytically ! ! D20 D(1,4,6,10) -18.9334 calculate D2E/DX2 analytically ! ! D21 D(5,4,6,7) 8.3951 calculate D2E/DX2 analytically ! ! D22 D(5,4,6,10) -177.0389 calculate D2E/DX2 analytically ! ! D23 D(12,4,6,7) -99.5418 calculate D2E/DX2 analytically ! ! D24 D(12,4,6,10) 75.0242 calculate D2E/DX2 analytically ! ! D25 D(1,4,12,13) -85.649 calculate D2E/DX2 analytically ! ! D26 D(1,4,12,17) 37.9376 calculate D2E/DX2 analytically ! ! D27 D(1,4,12,18) 159.4394 calculate D2E/DX2 analytically ! ! D28 D(5,4,12,13) 38.2508 calculate D2E/DX2 analytically ! ! D29 D(5,4,12,17) 161.8375 calculate D2E/DX2 analytically ! ! D30 D(5,4,12,18) -76.6607 calculate D2E/DX2 analytically ! ! D31 D(6,4,12,13) 166.8975 calculate D2E/DX2 analytically ! ! D32 D(6,4,12,17) -69.5158 calculate D2E/DX2 analytically ! ! D33 D(6,4,12,18) 51.9859 calculate D2E/DX2 analytically ! ! D34 D(4,6,10,8) 0.0081 calculate D2E/DX2 analytically ! ! D35 D(4,6,10,11) -174.5716 calculate D2E/DX2 analytically ! ! D36 D(7,6,10,8) 174.5848 calculate D2E/DX2 analytically ! ! D37 D(7,6,10,11) 0.0051 calculate D2E/DX2 analytically ! ! D38 D(1,8,10,6) 18.9217 calculate D2E/DX2 analytically ! ! D39 D(1,8,10,11) -166.5094 calculate D2E/DX2 analytically ! ! D40 D(9,8,10,6) 177.084 calculate D2E/DX2 analytically ! ! D41 D(9,8,10,11) -8.3471 calculate D2E/DX2 analytically ! ! D42 D(17,8,10,6) -75.0005 calculate D2E/DX2 analytically ! ! D43 D(17,8,10,11) 99.5684 calculate D2E/DX2 analytically ! ! D44 D(1,8,17,12) -37.9263 calculate D2E/DX2 analytically ! ! D45 D(1,8,17,16) 85.6594 calculate D2E/DX2 analytically ! ! D46 D(1,8,17,21) -159.425 calculate D2E/DX2 analytically ! ! D47 D(9,8,17,12) -161.8233 calculate D2E/DX2 analytically ! ! D48 D(9,8,17,16) -38.2377 calculate D2E/DX2 analytically ! ! D49 D(9,8,17,21) 76.6779 calculate D2E/DX2 analytically ! ! D50 D(10,8,17,12) 69.529 calculate D2E/DX2 analytically ! ! D51 D(10,8,17,16) -166.8854 calculate D2E/DX2 analytically ! ! D52 D(10,8,17,21) -51.9697 calculate D2E/DX2 analytically ! ! D53 D(4,12,13,14) 109.5143 calculate D2E/DX2 analytically ! ! D54 D(4,12,13,23) -71.1225 calculate D2E/DX2 analytically ! ! D55 D(17,12,13,14) 1.2525 calculate D2E/DX2 analytically ! ! D56 D(17,12,13,23) -179.3842 calculate D2E/DX2 analytically ! ! D57 D(18,12,13,14) -155.2873 calculate D2E/DX2 analytically ! ! D58 D(18,12,13,23) 24.076 calculate D2E/DX2 analytically ! ! D59 D(4,12,17,8) -0.006 calculate D2E/DX2 analytically ! ! D60 D(4,12,17,16) -104.6699 calculate D2E/DX2 analytically ! ! D61 D(4,12,17,21) 100.0266 calculate D2E/DX2 analytically ! ! D62 D(13,12,17,8) 104.6856 calculate D2E/DX2 analytically ! ! D63 D(13,12,17,16) 0.0217 calculate D2E/DX2 analytically ! ! D64 D(13,12,17,21) -155.2818 calculate D2E/DX2 analytically ! ! D65 D(18,12,17,8) -100.0665 calculate D2E/DX2 analytically ! ! D66 D(18,12,17,16) 155.2696 calculate D2E/DX2 analytically ! ! D67 D(18,12,17,21) -0.0339 calculate D2E/DX2 analytically ! ! D68 D(12,13,14,15) -1.2789 calculate D2E/DX2 analytically ! ! D69 D(12,13,14,19) 178.4235 calculate D2E/DX2 analytically ! ! D70 D(23,13,14,15) 179.3429 calculate D2E/DX2 analytically ! ! D71 D(23,13,14,19) -0.9547 calculate D2E/DX2 analytically ! ! D72 D(13,14,15,16) 0.0011 calculate D2E/DX2 analytically ! ! D73 D(13,14,15,20) 179.6772 calculate D2E/DX2 analytically ! ! D74 D(19,14,15,16) -179.6758 calculate D2E/DX2 analytically ! ! D75 D(19,14,15,20) 0.0003 calculate D2E/DX2 analytically ! ! D76 D(14,15,16,17) 1.2872 calculate D2E/DX2 analytically ! ! D77 D(14,15,16,22) -179.3359 calculate D2E/DX2 analytically ! ! D78 D(20,15,16,17) -178.4144 calculate D2E/DX2 analytically ! ! D79 D(20,15,16,22) 0.9624 calculate D2E/DX2 analytically ! ! D80 D(15,16,17,8) -109.5169 calculate D2E/DX2 analytically ! ! D81 D(15,16,17,12) -1.2839 calculate D2E/DX2 analytically ! ! D82 D(15,16,17,21) 155.3079 calculate D2E/DX2 analytically ! ! D83 D(22,16,17,8) 71.1212 calculate D2E/DX2 analytically ! ! D84 D(22,16,17,12) 179.3542 calculate D2E/DX2 analytically ! ! D85 D(22,16,17,21) -24.054 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 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 1.050313 -0.000480 1.401649 2 1 0 0.002985 -0.000100 1.732618 3 1 0 1.656177 -0.001108 2.334222 4 6 0 1.462791 -1.157892 0.506916 5 1 0 1.226705 -2.184305 0.737783 6 6 0 2.534364 -0.706087 -0.289725 7 1 0 3.185183 -1.330496 -0.877398 8 6 0 1.463868 1.157125 0.507751 9 1 0 1.228095 2.183544 0.738826 10 6 0 2.534922 0.705000 -0.289287 11 1 0 3.186190 1.329249 -0.876637 12 6 0 -0.055611 -0.698282 -0.928101 13 6 0 -1.137209 -1.465064 -0.254190 14 6 0 -2.231404 -0.665986 0.393146 15 6 0 -2.230983 0.667171 0.393236 16 6 0 -1.136276 1.465658 -0.254025 17 6 0 -0.055371 0.698313 -0.928166 18 1 0 0.463966 -1.246559 -1.718588 19 1 0 -3.021513 -1.263952 0.854290 20 1 0 -3.020711 1.265574 0.854465 21 1 0 0.464824 1.246392 -1.718339 22 8 0 -1.159671 2.679393 -0.225789 23 8 0 -1.161369 -2.678780 -0.226270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098379 0.000000 3 H 1.112099 1.759253 0.000000 4 C 1.519963 2.230216 2.171312 0.000000 5 H 2.289306 2.694056 2.738506 1.078221 0.000000 6 C 2.358185 3.316047 2.855399 1.409622 2.225056 7 H 3.394211 4.325335 3.797319 2.216473 2.678327 8 C 1.519911 2.230168 2.171286 2.315017 3.357725 9 H 2.289302 2.693848 2.738840 3.357687 4.367849 10 C 2.358184 3.316017 2.855448 2.292111 3.333825 11 H 3.394221 4.325295 3.797421 3.327190 4.334858 12 C 2.671653 2.751421 3.749536 2.139173 2.574445 13 C 3.109994 2.719112 4.079957 2.726470 2.662594 14 C 3.497091 2.688881 4.395808 3.728537 3.792438 15 C 3.497079 2.688830 4.395911 4.121619 4.495023 16 C 3.109982 2.719028 4.080223 3.770570 4.459775 17 C 2.671870 2.751537 3.749902 2.794597 3.567715 18 H 3.410630 3.698241 4.404292 2.440980 2.737681 19 H 4.298340 3.393578 5.066138 4.498989 4.348331 20 H 4.298318 3.393497 5.066305 5.108402 5.473191 21 H 3.410544 3.698127 4.404410 3.424658 4.287503 22 O 3.835923 3.516648 4.654862 4.705201 5.502619 23 O 3.836007 3.516858 4.654526 3.120397 2.622366 6 7 8 9 10 6 C 0.000000 7 H 1.076481 0.000000 8 C 2.292049 3.327134 0.000000 9 H 3.333800 4.334841 1.078202 0.000000 10 C 1.411087 2.216294 1.409554 2.225063 0.000000 11 H 2.216289 2.659745 2.216427 2.678372 1.076484 12 C 2.667500 3.302274 2.795178 3.568118 3.014655 13 C 3.749368 4.369161 3.771211 4.460166 4.265555 14 C 4.814610 5.603148 4.122124 4.495270 5.006314 15 C 5.006077 5.911010 3.728953 3.792630 4.814677 16 C 4.265132 5.184793 2.726948 2.662961 3.749338 17 C 3.014411 3.823589 2.140199 2.575278 2.667926 18 H 2.572996 2.849503 3.425505 4.288168 3.184390 19 H 5.699803 6.444086 5.108850 5.473365 6.004874 20 H 6.004621 6.946370 4.499269 4.348378 5.699778 21 H 3.183725 3.840298 2.441625 2.738338 2.573053 22 O 5.011133 5.948240 3.120631 2.622551 4.189544 23 O 4.189748 4.597211 4.705829 5.503012 5.011637 11 12 13 14 15 11 H 0.000000 12 C 3.823978 0.000000 13 C 5.185307 1.487268 0.000000 14 C 5.911314 2.545744 1.501610 0.000000 15 C 5.603275 2.888362 2.482323 1.333157 0.000000 16 C 4.369206 2.510946 2.930722 2.482346 1.501636 17 C 3.302795 1.396595 2.510939 2.888303 2.545655 18 H 3.841116 1.093361 2.180818 3.472968 3.922361 19 H 6.946681 3.506205 2.195399 1.092927 2.136994 20 H 6.444097 3.978202 3.497582 2.136994 1.092927 21 H 2.849765 2.162657 3.473073 3.922398 3.472984 22 O 4.597064 3.622275 4.144615 3.566967 2.362189 23 O 5.948827 2.374371 1.214277 2.362200 3.566966 16 17 18 19 20 16 C 0.000000 17 C 1.487158 0.000000 18 H 3.473016 2.162638 0.000000 19 H 3.497607 3.978144 4.332270 0.000000 20 H 2.195422 3.506109 5.007433 2.529526 0.000000 21 H 2.180783 1.093328 2.492951 5.007474 4.332279 22 O 1.214289 2.374340 4.503082 4.492549 2.574743 23 O 4.144607 3.622243 2.630586 2.574778 4.492557 21 22 23 21 H 0.000000 22 O 2.630624 0.000000 23 O 4.503082 5.358173 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 1.050313 -0.000479 1.401649 2 1 0 0.002985 -0.000100 1.732618 3 1 0 1.656177 -0.001107 2.334222 4 6 0 1.462792 -1.157891 0.506916 5 1 0 1.226706 -2.184304 0.737783 6 6 0 2.534364 -0.706085 -0.289725 7 1 0 3.185184 -1.330494 -0.877398 8 6 0 1.463867 1.157126 0.507751 9 1 0 1.228094 2.183545 0.738826 10 6 0 2.534921 0.705002 -0.289287 11 1 0 3.186189 1.329251 -0.876637 12 6 0 -0.055611 -0.698282 -0.928101 13 6 0 -1.137208 -1.465065 -0.254190 14 6 0 -2.231404 -0.665987 0.393146 15 6 0 -2.230983 0.667170 0.393236 16 6 0 -1.136277 1.465657 -0.254025 17 6 0 -0.055372 0.698313 -0.928166 18 1 0 0.463967 -1.246559 -1.718588 19 1 0 -3.021512 -1.263954 0.854290 20 1 0 -3.020712 1.265572 0.854465 21 1 0 0.464823 1.246392 -1.718339 22 8 0 -1.159673 2.679392 -0.225789 23 8 0 -1.161367 -2.678781 -0.226270 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1358622 0.9441243 0.6128400 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.984803821690 -0.000905770936 2.648732867676 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H2 Shell 2 S 6 bf 5 - 5 0.005640729926 -0.000188948443 3.274173636151 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H3 Shell 3 S 6 bf 6 - 6 3.129720856228 -0.002091782283 4.411040436600 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C4 Shell 4 SP 6 bf 7 - 10 2.764275684818 -2.188096972323 0.957932535621 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 11 - 11 2.318139049017 -4.127736728611 1.394207938742 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C6 Shell 6 SP 6 bf 12 - 15 4.789254636866 -1.334307953938 -0.547500780607 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 16 - 16 6.019125068158 -2.514269167521 -1.658041806299 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C8 Shell 8 SP 6 bf 17 - 20 2.766308105053 2.186651151960 0.959510456942 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H9 Shell 9 S 6 bf 21 - 21 2.320760457510 4.126301672876 1.396178923098 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 22 - 25 4.790307388320 1.332260026415 -0.546673080561 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H11 Shell 11 S 6 bf 26 - 26 6.021024788412 2.511920467014 -1.656603724711 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C12 Shell 12 SP 6 bf 27 - 30 -0.105088813643 -1.319561790600 -1.753856590414 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C13 Shell 13 SP 6 bf 31 - 34 -2.149011887196 -2.768571089332 -0.480349362475 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C14 Shell 14 SP 6 bf 35 - 38 -4.216741744760 -1.258533840941 0.742938393482 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C15 Shell 15 SP 6 bf 39 - 42 -4.215947791033 1.260767781710 0.743108468834 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C16 Shell 16 SP 6 bf 43 - 46 -2.147252336154 2.769690863424 -0.480037557663 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C17 Shell 17 SP 6 bf 47 - 50 -0.104636977480 1.319620278249 -1.753979422613 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 51 - 51 0.876770087949 -2.355654533810 -3.247660532021 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 52 - 52 -5.709830642826 -2.388526778405 1.614374261306 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H20 Shell 20 S 6 bf 53 - 53 -5.708318158097 2.391584608583 1.614704963379 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H21 Shell 21 S 6 bf 54 - 54 0.878388441812 2.355340119935 -3.247189990214 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom O22 Shell 22 SP 6 bf 55 - 58 -2.191463954804 5.063317582876 -0.426679250575 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O23 Shell 23 SP 6 bf 59 - 62 -2.194666194819 -5.062161961809 -0.427588208845 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 434.6467840251 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RPM6) = 0.485271970243E-01 A.U. after 16 cycles NFock= 15 Conv=0.93D-08 -V/T= 1.0012 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 62 NOA= 33 NOB= 33 NVA= 29 NVB= 29 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=9.57D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.31D-03 Max=3.29D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.28D-04 Max=6.78D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.33D-04 Max=1.39D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.98D-05 Max=3.54D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=5.25D-06 Max=3.71D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.08D-06 Max=1.25D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 68 RMS=1.87D-07 Max=1.85D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 30 RMS=4.03D-08 Max=5.70D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 6 RMS=1.11D-08 Max=1.29D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.83D-09 Max=3.23D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17854 -1.17772 -1.14759 -1.07606 -0.97691 Alpha occ. eigenvalues -- -0.92814 -0.92758 -0.88869 -0.80574 -0.78190 Alpha occ. eigenvalues -- -0.73767 -0.70104 -0.66024 -0.63175 -0.62403 Alpha occ. eigenvalues -- -0.61735 -0.60449 -0.55874 -0.54741 -0.54296 Alpha occ. eigenvalues -- -0.52787 -0.50977 -0.50767 -0.50259 -0.50008 Alpha occ. eigenvalues -- -0.49337 -0.48006 -0.44444 -0.42023 -0.39502 Alpha occ. eigenvalues -- -0.37773 -0.36213 -0.34968 Alpha virt. eigenvalues -- -0.06057 -0.01215 -0.00564 0.02403 0.04644 Alpha virt. eigenvalues -- 0.07010 0.09078 0.10821 0.11405 0.11865 Alpha virt. eigenvalues -- 0.12969 0.13599 0.14090 0.15173 0.16055 Alpha virt. eigenvalues -- 0.16684 0.17069 0.18144 0.18298 0.19247 Alpha virt. eigenvalues -- 0.19263 0.19983 0.20122 0.20206 0.20589 Alpha virt. eigenvalues -- 0.20947 0.21047 0.21273 0.21316 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17854 -1.17772 -1.14759 -1.07606 -0.97691 1 1 C 1S 0.00286 0.12109 0.34284 -0.09448 -0.08524 2 1PX 0.00018 0.00808 0.06259 -0.06230 -0.04360 3 1PY -0.01153 0.00028 0.00001 -0.00001 -0.00009 4 1PZ -0.00101 -0.04259 -0.11669 0.02971 -0.01107 5 2 H 1S 0.00130 0.05486 0.11618 0.00802 -0.02389 6 3 H 1S 0.00096 0.04065 0.12416 -0.04563 -0.05311 7 4 C 1S 0.02558 0.12071 0.34039 -0.11987 -0.04873 8 1PX -0.01142 -0.00503 0.04270 -0.06006 -0.06821 9 1PY -0.00602 0.03925 0.13867 -0.04526 -0.03087 10 1PZ -0.00555 -0.00919 -0.01962 0.00129 -0.03368 11 5 H 1S 0.02062 0.04496 0.09227 -0.02949 -0.00236 12 6 C 1S 0.00852 0.09678 0.33526 -0.17120 -0.11966 13 1PX -0.00565 -0.03741 -0.10494 0.02743 -0.01140 14 1PY -0.00419 0.02321 0.08655 -0.04386 -0.03681 15 1PZ 0.00123 0.02184 0.07307 -0.03459 -0.03225 16 7 H 1S 0.00343 0.02458 0.08783 -0.05081 -0.03908 17 8 C 1S -0.01984 0.12177 0.34036 -0.11998 -0.04923 18 1PX 0.01113 -0.00559 0.04260 -0.05999 -0.06816 19 1PY -0.00785 -0.03892 -0.13871 0.04531 0.03089 20 1PZ 0.00510 -0.00946 -0.01970 0.00135 -0.03355 21 9 H 1S -0.01845 0.04589 0.09225 -0.02953 -0.00259 22 10 C 1S -0.00397 0.09708 0.33524 -0.17123 -0.11992 23 1PX 0.00387 -0.03765 -0.10500 0.02749 -0.01126 24 1PY -0.00527 -0.02297 -0.08652 0.04384 0.03667 25 1PZ -0.00020 0.02186 0.07303 -0.03457 -0.03228 26 11 H 1S -0.00227 0.02471 0.08782 -0.05082 -0.03920 27 12 C 1S 0.07647 0.15357 0.17326 0.24035 0.43544 28 1PX -0.03499 -0.03898 0.04148 -0.10052 -0.01058 29 1PY -0.06959 -0.01583 0.06630 0.07117 0.10492 30 1PZ 0.02211 0.04246 0.03386 0.03327 -0.02690 31 13 C 1S 0.34041 0.34412 -0.03791 0.20198 0.05594 32 1PX -0.00361 0.00560 0.03686 -0.03270 0.17376 33 1PY -0.23296 -0.16391 0.15043 0.23633 0.03760 34 1PZ 0.00584 0.00505 -0.00677 0.01119 -0.11295 35 14 C 1S 0.07539 0.12726 0.04372 0.42106 -0.36952 36 1PX 0.03499 0.05641 0.01437 0.06727 0.05593 37 1PY -0.07256 -0.01980 0.03797 0.13083 -0.11218 38 1PZ -0.02029 -0.03053 -0.00253 -0.04047 -0.03678 39 15 C 1S -0.06922 0.13076 0.04368 0.42104 -0.36952 40 1PX -0.03229 0.05805 0.01432 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-- 0.14090 0.15173 0.16055 0.16684 0.17069 1 1 C 1S -0.00002 -0.00008 0.03788 -0.21682 -0.00001 2 1PX -0.00001 -0.00012 -0.00401 0.12453 0.00003 3 1PY -0.01635 -0.12184 -0.00001 -0.00014 0.01269 4 1PZ 0.00002 0.00009 -0.03582 0.34180 0.00006 5 2 H 1S 0.00001 -0.00004 -0.01724 0.23471 0.00003 6 3 H 1S 0.00000 -0.00003 0.00395 -0.21604 -0.00005 7 4 C 1S 0.00217 0.08697 -0.05665 0.37487 0.01717 8 1PX 0.01164 0.23728 -0.00105 0.14297 -0.01239 9 1PY -0.01853 0.06194 -0.00706 0.18613 0.00488 10 1PZ -0.00771 -0.22084 0.00403 -0.07911 -0.00427 11 5 H 1S -0.00471 0.11185 0.03266 -0.10207 -0.01642 12 6 C 1S -0.00833 0.07727 0.02039 -0.19060 -0.00301 13 1PX 0.01351 0.21555 -0.02773 0.24027 0.00122 14 1PY 0.00174 0.53793 -0.01244 0.10345 0.00422 15 1PZ 0.00112 -0.13112 0.01510 -0.18249 -0.00229 16 7 H 1S -0.00062 0.06039 0.00235 -0.03041 0.00455 17 8 C 1S -0.00213 -0.08682 -0.05662 0.37478 -0.01708 18 1PX -0.01163 -0.23730 -0.00106 0.14269 0.01240 19 1PY -0.01854 0.06185 0.00703 -0.18616 0.00484 20 1PZ 0.00772 0.22096 0.00405 -0.07930 0.00427 21 9 H 1S 0.00470 -0.11189 0.03264 -0.10203 0.01635 22 10 C 1S 0.00831 -0.07730 0.02037 -0.19032 0.00298 23 1PX -0.01348 -0.21511 -0.02773 0.24016 -0.00118 24 1PY 0.00173 0.53799 0.01248 -0.10379 0.00420 25 1PZ -0.00114 0.13148 0.01510 -0.18255 0.00226 26 11 H 1S 0.00062 -0.06032 0.00237 -0.03049 -0.00454 27 12 C 1S 0.10733 0.00685 0.07561 0.01974 -0.25101 28 1PX 0.07775 -0.01866 -0.03837 -0.01509 0.02869 29 1PY 0.32209 -0.00680 -0.01093 -0.00989 -0.41172 30 1PZ -0.01852 -0.00973 0.01216 -0.02837 -0.05224 31 13 C 1S -0.18483 -0.00287 0.19728 0.02212 -0.01709 32 1PX 0.15536 -0.00324 -0.01201 -0.00257 0.01418 33 1PY 0.32841 -0.00283 -0.49087 -0.05017 0.03141 34 1PZ -0.10398 0.01537 0.01370 0.01144 -0.00071 35 14 C 1S 0.18398 -0.00252 0.08725 0.00728 0.26034 36 1PX 0.08673 -0.00465 0.00390 -0.00762 0.05499 37 1PY 0.17328 -0.00109 -0.02780 -0.00322 0.42138 38 1PZ -0.04940 -0.00109 -0.00327 -0.00175 -0.03678 39 15 C 1S -0.18407 0.00253 0.08710 0.00734 -0.26029 40 1PX -0.08672 0.00464 0.00381 -0.00761 -0.05472 41 1PY 0.17331 -0.00109 0.02792 0.00311 0.42143 42 1PZ 0.04947 0.00109 -0.00322 -0.00175 0.03684 43 16 C 1S 0.18453 0.00286 0.19736 0.02210 0.01720 44 1PX -0.15531 0.00323 -0.01183 -0.00257 -0.01421 45 1PY 0.32799 -0.00283 0.49101 0.05015 0.03175 46 1PZ 0.10421 -0.01535 0.01393 0.01143 0.00073 47 17 C 1S -0.10734 -0.00683 0.07520 0.01964 0.25112 48 1PX -0.07771 0.01862 -0.03845 -0.01502 -0.02889 49 1PY 0.32217 -0.00679 0.01174 0.01005 -0.41166 50 1PZ 0.01862 0.00971 0.01214 -0.02828 0.05225 51 18 H 1S 0.04134 -0.00917 -0.05862 -0.03661 -0.06093 52 19 H 1S 0.05029 -0.00207 -0.10304 -0.01603 0.08124 53 20 H 1S -0.05029 0.00206 -0.10309 -0.01601 -0.08130 54 21 H 1S -0.04117 0.00914 -0.05868 -0.03658 0.06083 55 22 O 1S -0.13960 0.00096 -0.18493 -0.01832 -0.01275 56 1PX 0.03819 0.00057 -0.00850 0.00368 0.02196 57 1PY 0.31763 -0.00011 0.38485 0.03917 0.02774 58 1PZ -0.02208 0.00593 0.00824 -0.00098 -0.01012 59 23 O 1S 0.13980 -0.00095 -0.18487 -0.01833 0.01263 60 1PX -0.03793 -0.00057 -0.00876 0.00366 -0.02194 61 1PY 0.31809 -0.00011 -0.38467 -0.03919 0.02750 62 1PZ 0.02210 -0.00594 0.00816 -0.00100 0.01013 51 52 53 54 55 V V V V V Eigenvalues -- 0.18144 0.18298 0.19247 0.19263 0.19983 1 1 C 1S 0.13626 0.00016 -0.06463 -0.00133 0.00006 2 1PX 0.56727 0.00095 0.00321 0.00008 0.00000 3 1PY -0.00020 -0.07801 -0.00007 0.00350 0.00029 4 1PZ 0.15138 0.00023 -0.01668 -0.00035 0.00000 5 2 H 1S 0.41182 0.00077 0.03924 0.00082 -0.00004 6 3 H 1S -0.53470 -0.00087 0.05271 0.00108 -0.00004 7 4 C 1S -0.18255 -0.31482 0.00991 -0.00653 -0.00088 8 1PX -0.10824 -0.17001 0.00002 -0.03458 0.00128 9 1PY -0.02108 0.02813 0.02217 -0.01503 -0.00074 10 1PZ -0.04102 0.10659 -0.00006 0.01207 0.00200 11 5 H 1S 0.12118 0.23525 0.00690 -0.01360 0.00015 12 6 C 1S 0.03717 0.46430 -0.01954 0.05579 0.00261 13 1PX -0.09967 -0.13417 0.00207 -0.00786 -0.00075 14 1PY -0.02177 0.13926 0.01030 0.02439 -0.00053 15 1PZ 0.10021 0.08720 0.00462 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0.04636 0.04235 55 22 O 1S 0.00379 0.00727 -0.03638 -0.11771 0.00188 56 1PX 0.00080 0.00332 0.02063 -0.00361 -0.01486 57 1PY -0.00926 -0.01013 0.07516 0.22060 0.00953 58 1PZ -0.00040 -0.00060 -0.00648 0.00642 0.00966 59 23 O 1S 0.00381 -0.00725 -0.04120 0.11599 -0.00187 60 1PX 0.00081 -0.00331 0.02040 0.00461 0.01490 61 1PY 0.00928 -0.01009 -0.08419 0.21708 0.00953 62 1PZ -0.00040 0.00061 -0.00622 -0.00661 -0.00969 56 57 58 59 60 V V V V V Eigenvalues -- 0.20122 0.20206 0.20589 0.20947 0.21047 1 1 C 1S 0.34161 -0.28519 0.00192 -0.00021 -0.00062 2 1PX -0.00316 0.21183 0.02847 0.00013 0.00002 3 1PY 0.00000 0.00002 -0.00006 0.03240 0.08328 4 1PZ 0.17530 -0.26826 0.02909 0.00009 -0.00018 5 2 H 1S -0.26575 0.42888 0.01113 0.00018 0.00042 6 3 H 1S -0.32630 0.25675 -0.03193 0.00003 0.00050 7 4 C 1S 0.09220 0.12212 0.02504 0.07085 0.20729 8 1PX -0.07446 -0.11647 -0.02127 -0.00442 -0.06399 9 1PY -0.21874 -0.28243 -0.01443 -0.06289 -0.22706 10 1PZ 0.02558 0.10640 -0.01362 0.03337 0.07906 11 5 H 1S -0.27058 -0.38088 -0.03616 -0.10246 -0.35880 12 6 C 1S 0.21478 0.03794 -0.00125 0.08605 0.23211 13 1PX 0.09817 -0.06702 0.01677 0.07910 0.16163 14 1PY -0.14269 0.00758 0.00027 -0.02426 0.04095 15 1PZ -0.08595 0.04168 0.00542 -0.08749 -0.15151 16 7 H 1S -0.33610 0.03652 -0.01310 -0.15245 -0.30818 17 8 C 1S 0.09186 0.12196 0.02516 -0.07069 -0.20758 18 1PX -0.07441 -0.11642 -0.02116 0.00420 0.06390 19 1PY 0.21858 0.28232 0.01457 -0.06305 -0.22791 20 1PZ 0.02561 0.10646 -0.01341 -0.03346 -0.07886 21 9 H 1S -0.27017 -0.38066 -0.03628 0.10241 0.35966 22 10 C 1S 0.21479 0.03809 -0.00103 -0.08601 -0.23160 23 1PX 0.09807 -0.06697 0.01696 -0.07887 -0.16133 24 1PY 0.14265 -0.00747 -0.00003 -0.02416 0.04151 25 1PZ -0.08566 0.04170 0.00506 0.08749 0.15118 26 11 H 1S -0.33591 0.03633 -0.01358 0.15218 0.30728 27 12 C 1S 0.01363 0.01494 -0.28835 0.28240 -0.09142 28 1PX 0.00139 0.00918 -0.10426 0.18075 -0.08323 29 1PY -0.00175 -0.00842 0.22246 -0.03660 0.03963 30 1PZ 0.00133 -0.01580 0.18070 -0.28246 0.09737 31 13 C 1S 0.01079 0.00576 0.01661 0.04581 -0.00472 32 1PX -0.01124 -0.00650 0.13441 -0.01270 0.00609 33 1PY -0.01140 -0.01505 -0.01492 0.00317 -0.02823 34 1PZ 0.01360 -0.00704 -0.09900 0.03406 -0.00988 35 14 C 1S -0.02783 0.00432 0.13695 0.00897 0.00623 36 1PX 0.02366 -0.01241 -0.05589 -0.04023 0.01719 37 1PY 0.02661 -0.00599 -0.11637 0.02086 0.00418 38 1PZ -0.00725 -0.00163 0.03380 0.01862 -0.00859 39 15 C 1S -0.02800 0.00424 0.13730 -0.00770 -0.00655 40 1PX 0.02378 -0.01237 -0.05661 0.03978 -0.01711 41 1PY -0.02659 0.00603 0.11622 0.02193 0.00392 42 1PZ -0.00733 -0.00165 0.03421 -0.01834 0.00852 43 16 C 1S 0.01072 0.00571 0.01727 -0.04561 0.00463 44 1PX -0.01126 -0.00651 0.13437 0.01413 -0.00652 45 1PY 0.01134 0.01500 0.01471 0.00338 -0.02833 46 1PZ 0.01360 -0.00704 -0.09865 -0.03512 0.01014 47 17 C 1S 0.01352 0.01483 -0.28488 -0.28577 0.09238 48 1PX 0.00138 0.00917 -0.10207 -0.18213 0.08367 49 1PY 0.00189 0.00853 -0.22203 -0.03911 0.04034 50 1PZ 0.00143 -0.01572 0.17700 0.28453 -0.09800 51 18 H 1S -0.00670 -0.02779 0.46778 -0.47809 0.18603 52 19 H 1S 0.05167 -0.01582 -0.19326 -0.02742 0.01083 53 20 H 1S 0.05190 -0.01576 -0.19405 0.02571 -0.01043 54 21 H 1S -0.00661 -0.02771 0.46177 0.48363 -0.18765 55 22 O 1S -0.00411 -0.00393 -0.00580 0.00209 0.00730 56 1PX 0.00766 0.00797 -0.03840 -0.00871 -0.00329 57 1PY 0.01108 0.01073 0.01258 -0.01543 -0.01274 58 1PZ -0.00142 0.00545 0.03103 0.01268 -0.00782 59 23 O 1S -0.00414 -0.00395 -0.00579 -0.00218 -0.00726 60 1PX 0.00766 0.00797 -0.03846 0.00828 0.00339 61 1PY -0.01115 -0.01078 -0.01239 -0.01560 -0.01266 62 1PZ -0.00142 0.00544 0.03117 -0.01235 0.00772 61 62 V V Eigenvalues -- 0.21273 0.21316 1 1 C 1S 0.32394 0.00152 2 1PX -0.07833 -0.00025 3 1PY 0.00002 0.02972 4 1PZ 0.07429 0.00031 5 2 H 1S -0.27294 -0.00118 6 3 H 1S -0.19934 -0.00095 7 4 C 1S 0.08456 -0.01630 8 1PX 0.07063 0.11605 9 1PY -0.21364 0.27673 10 1PZ -0.07830 -0.09129 11 5 H 1S -0.20218 0.27193 12 6 C 1S -0.23692 -0.04286 13 1PX 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0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.817191 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.817199 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.820463 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.471586 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.471512 Mulliken charges: 1 1 C -0.322919 2 H 0.164216 3 H 0.178069 4 C -0.050166 5 H 0.155186 6 C -0.171850 7 H 0.158067 8 C -0.049916 9 H 0.155187 10 C -0.172059 11 H 0.158092 12 C -0.271478 13 C 0.520895 14 C -0.240950 15 C -0.240851 16 C 0.520947 17 C -0.272012 18 H 0.179494 19 H 0.182809 20 H 0.182801 21 H 0.179537 22 O -0.471586 23 O -0.471512 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.019366 4 C 0.105020 6 C -0.013783 8 C 0.105270 10 C -0.013968 12 C -0.091984 13 C 0.520895 14 C -0.058141 15 C -0.058050 16 C 0.520947 17 C -0.092475 22 O -0.471586 23 O -0.471512 APT charges: 1 1 C -0.322919 2 H 0.164216 3 H 0.178069 4 C -0.050166 5 H 0.155186 6 C -0.171850 7 H 0.158067 8 C -0.049916 9 H 0.155187 10 C -0.172059 11 H 0.158092 12 C -0.271478 13 C 0.520895 14 C -0.240950 15 C -0.240851 16 C 0.520947 17 C -0.272012 18 H 0.179494 19 H 0.182809 20 H 0.182801 21 H 0.179537 22 O -0.471586 23 O -0.471512 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.019366 4 C 0.105020 6 C -0.013783 8 C 0.105270 10 C -0.013968 12 C -0.091984 13 C 0.520895 14 C -0.058141 15 C -0.058050 16 C 0.520947 17 C -0.092475 22 O -0.471586 23 O -0.471512 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.8056 Y= -0.0019 Z= 1.0916 Tot= 2.1099 N-N= 4.346467840251D+02 E-N=-7.838197262138D+02 KE=-4.140641173202D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.178540 -0.973247 2 O -1.177716 -1.014070 3 O -1.147585 -1.121080 4 O -1.076056 -1.040571 5 O -0.976907 -0.987382 6 O -0.928142 -0.924322 7 O -0.927584 -0.954785 8 O -0.888688 -0.850341 9 O -0.805738 -0.790633 10 O -0.781905 -0.736022 11 O -0.737673 -0.752779 12 O -0.701039 -0.720806 13 O -0.660244 -0.653655 14 O -0.631753 -0.569849 15 O -0.624034 -0.542941 16 O -0.617355 -0.582642 17 O -0.604489 -0.568947 18 O -0.558738 -0.552731 19 O -0.547415 -0.420045 20 O -0.542956 -0.474894 21 O -0.527866 -0.446571 22 O -0.509772 -0.470154 23 O -0.507671 -0.429578 24 O -0.502585 -0.484950 25 O -0.500083 -0.478133 26 O -0.493368 -0.485033 27 O -0.480058 -0.474113 28 O -0.444436 -0.466130 29 O -0.420231 -0.388626 30 O -0.395016 -0.263746 31 O -0.377733 -0.302383 32 O -0.362129 -0.392610 33 O -0.349683 -0.389439 34 V -0.060572 -0.289641 35 V -0.012145 -0.306996 36 V -0.005643 -0.297361 37 V 0.024032 -0.227884 38 V 0.046438 -0.257767 39 V 0.070102 -0.242706 40 V 0.090782 -0.245570 41 V 0.108209 -0.239092 42 V 0.114045 -0.226671 43 V 0.118654 -0.206575 44 V 0.129690 -0.226549 45 V 0.135994 -0.179044 46 V 0.140904 -0.129277 47 V 0.151730 -0.187368 48 V 0.160551 -0.069400 49 V 0.166844 -0.242138 50 V 0.170692 -0.197340 51 V 0.181443 -0.266750 52 V 0.182980 -0.265756 53 V 0.192465 -0.262771 54 V 0.192632 -0.132396 55 V 0.199833 -0.261524 56 V 0.201217 -0.272657 57 V 0.202061 -0.268070 58 V 0.205894 -0.266937 59 V 0.209473 -0.273595 60 V 0.210472 -0.261065 61 V 0.212725 -0.256664 62 V 0.213159 -0.217311 Total kinetic energy from orbitals=-4.140641173202D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 84.449 -0.002 130.766 -5.947 0.015 44.233 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 -0.000002825 -0.000000639 -0.000008045 2 1 0.000001836 0.000000361 0.000006122 3 1 0.000004086 -0.000000171 -0.000002440 4 6 0.000024145 0.000010246 -0.000007849 5 1 -0.000002534 0.000001002 -0.000003949 6 6 -0.000016446 -0.000018903 0.000023833 7 1 -0.000002191 -0.000000087 -0.000002347 8 6 0.000011586 -0.000009554 -0.000012101 9 1 -0.000001474 0.000000070 -0.000002626 10 6 -0.000010890 0.000015727 0.000019489 11 1 -0.000001828 0.000000222 -0.000002208 12 6 -0.000001679 0.000023600 -0.000003445 13 6 0.000005782 0.000000852 0.000000636 14 6 -0.000001516 -0.000001687 -0.000000697 15 6 -0.000002112 0.000001490 -0.000000324 16 6 0.000000789 0.000000230 -0.000000826 17 6 0.000004055 -0.000024636 0.000004172 18 1 -0.000005189 0.000002152 -0.000003713 19 1 0.000000015 -0.000000082 -0.000000135 20 1 0.000000086 -0.000000003 -0.000000299 21 1 -0.000003190 -0.000000853 -0.000004131 22 8 0.000000130 0.000001110 0.000000749 23 8 -0.000000635 -0.000000447 0.000000134 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024636 RMS 0.000008154 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000029006 RMS 0.000003784 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 --- -0.08153 0.00143 0.00187 0.00360 0.00667 Eigenvalues --- 0.01044 0.01086 0.01478 0.01537 0.01618 Eigenvalues --- 0.02039 0.02154 0.02453 0.02711 0.02915 Eigenvalues --- 0.03005 0.03065 0.03222 0.03330 0.03651 Eigenvalues --- 0.03885 0.04238 0.04716 0.04761 0.04969 Eigenvalues --- 0.05508 0.06593 0.06756 0.07321 0.07562 Eigenvalues --- 0.09194 0.09443 0.10180 0.10319 0.11856 Eigenvalues --- 0.13104 0.13259 0.13717 0.14578 0.16786 Eigenvalues --- 0.22674 0.24844 0.25334 0.25353 0.25922 Eigenvalues --- 0.26273 0.26756 0.26974 0.27060 0.27615 Eigenvalues --- 0.29180 0.30716 0.31826 0.33436 0.35014 Eigenvalues --- 0.36512 0.39124 0.40469 0.46493 0.57519 Eigenvalues --- 0.71492 0.87370 0.87621 Eigenvectors required to have negative eigenvalues: R7 R12 R15 R6 R11 1 0.59510 0.59475 -0.16283 -0.15510 -0.15500 R9 D66 D64 D17 D8 1 0.15314 0.11292 -0.11288 0.10677 -0.10676 RFO step: Lambda0=2.933045119D-09 Lambda=-2.71211046D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00018708 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07564 0.00000 0.00000 -0.00001 -0.00001 2.07562 R2 2.10156 0.00000 0.00000 0.00002 0.00002 2.10158 R3 2.87231 0.00000 0.00000 -0.00004 -0.00004 2.87227 R4 2.87222 0.00000 0.00000 0.00005 0.00005 2.87227 R5 2.03754 0.00000 0.00000 -0.00001 -0.00001 2.03753 R6 2.66380 -0.00003 0.00000 -0.00011 -0.00011 2.66369 R7 4.04245 0.00001 0.00000 0.00090 0.00090 4.04335 R8 2.03425 0.00000 0.00000 0.00000 0.00000 2.03426 R9 2.66657 0.00001 0.00000 0.00003 0.00003 2.66660 R10 2.03751 0.00000 0.00000 0.00002 0.00002 2.03753 R11 2.66367 -0.00002 0.00000 0.00002 0.00002 2.66369 R12 4.04439 0.00000 0.00000 -0.00105 -0.00105 4.04334 R13 2.03426 0.00000 0.00000 0.00000 0.00000 2.03426 R14 2.81053 0.00000 0.00000 -0.00010 -0.00010 2.81043 R15 2.63918 -0.00002 0.00000 -0.00004 -0.00004 2.63915 R16 2.06615 0.00000 0.00000 -0.00002 -0.00002 2.06613 R17 2.83763 0.00000 0.00000 0.00003 0.00003 2.83766 R18 2.29465 0.00000 0.00000 0.00001 0.00001 2.29466 R19 2.51930 0.00000 0.00000 0.00000 0.00000 2.51930 R20 2.06533 0.00000 0.00000 0.00000 0.00000 2.06533 R21 2.83768 0.00000 0.00000 -0.00002 -0.00002 2.83766 R22 2.06533 0.00000 0.00000 0.00000 0.00000 2.06533 R23 2.81032 0.00000 0.00000 0.00011 0.00011 2.81043 R24 2.29467 0.00000 0.00000 -0.00001 -0.00001 2.29466 R25 2.06609 0.00000 0.00000 0.00004 0.00004 2.06613 A1 1.84086 0.00000 0.00000 0.00000 0.00000 1.84086 A2 2.02239 0.00000 0.00000 0.00006 0.00006 2.02245 A3 2.02239 0.00000 0.00000 0.00006 0.00006 2.02245 A4 1.92341 0.00000 0.00000 -0.00005 -0.00005 1.92337 A5 1.92344 0.00000 0.00000 -0.00007 -0.00007 1.92337 A6 1.73140 0.00000 0.00000 -0.00001 -0.00001 1.73139 A7 2.14055 0.00000 0.00000 0.00006 0.00006 2.14061 A8 1.87015 0.00000 0.00000 0.00003 0.00003 1.87019 A9 1.60946 0.00000 0.00000 -0.00022 -0.00022 1.60924 A10 2.20504 0.00000 0.00000 0.00008 0.00008 2.20513 A11 1.76476 0.00000 0.00000 -0.00012 -0.00012 1.76463 A12 1.66253 0.00000 0.00000 -0.00012 -0.00012 1.66241 A13 2.19223 0.00000 0.00000 0.00003 0.00003 2.19226 A14 1.89720 0.00000 0.00000 -0.00001 -0.00001 1.89719 A15 2.18950 0.00000 0.00000 -0.00002 -0.00002 2.18947 A16 2.14064 0.00000 0.00000 -0.00003 -0.00003 2.14061 A17 1.87026 0.00000 0.00000 -0.00008 -0.00008 1.87018 A18 1.60897 0.00000 0.00000 0.00027 0.00027 1.60924 A19 2.20520 0.00000 0.00000 -0.00007 -0.00007 2.20513 A20 1.76465 0.00000 0.00000 -0.00002 -0.00002 1.76463 A21 1.66217 0.00000 0.00000 0.00024 0.00024 1.66241 A22 1.89719 0.00000 0.00000 0.00000 0.00000 1.89719 A23 2.18948 0.00000 0.00000 -0.00001 -0.00001 2.18947 A24 2.19226 0.00000 0.00000 0.00000 0.00000 2.19226 A25 1.67243 0.00000 0.00000 -0.00017 -0.00017 1.67227 A26 1.78725 0.00000 0.00000 -0.00014 -0.00014 1.78710 A27 1.61076 0.00000 0.00000 -0.00003 -0.00003 1.61073 A28 2.11263 0.00000 0.00000 0.00008 0.00008 2.11271 A29 1.99836 0.00000 0.00000 0.00005 0.00005 1.99841 A30 2.09595 0.00000 0.00000 0.00002 0.00002 2.09597 A31 2.03858 0.00000 0.00000 -0.00002 -0.00002 2.03856 A32 2.14149 0.00000 0.00000 0.00005 0.00005 2.14154 A33 2.10307 0.00000 0.00000 -0.00004 -0.00004 2.10303 A34 2.13169 0.00000 0.00000 0.00000 0.00000 2.13169 A35 2.00152 0.00000 0.00000 0.00000 0.00000 2.00152 A36 2.14996 0.00000 0.00000 0.00000 0.00000 2.14996 A37 2.13169 0.00000 0.00000 0.00000 0.00000 2.13169 A38 2.14996 0.00000 0.00000 0.00000 0.00000 2.14996 A39 2.00152 0.00000 0.00000 0.00000 0.00000 2.00152 A40 2.03855 0.00000 0.00000 0.00001 0.00001 2.03856 A41 2.10300 0.00000 0.00000 0.00003 0.00003 2.10303 A42 2.14158 0.00000 0.00000 -0.00004 -0.00004 2.14154 A43 1.78694 0.00000 0.00000 0.00016 0.00016 1.78710 A44 1.67216 0.00000 0.00000 0.00010 0.00010 1.67227 A45 1.61049 0.00000 0.00000 0.00024 0.00024 1.61073 A46 2.11278 0.00000 0.00000 -0.00007 -0.00007 2.11271 A47 2.09602 0.00000 0.00000 -0.00006 -0.00006 2.09597 A48 1.99849 0.00000 0.00000 -0.00008 -0.00008 1.99841 D1 -0.83522 0.00000 0.00000 0.00066 0.00066 -0.83456 D2 2.67114 0.00000 0.00000 0.00017 0.00017 2.67131 D3 0.99225 0.00000 0.00000 0.00037 0.00037 0.99262 D4 1.25277 0.00000 0.00000 0.00067 0.00067 1.25344 D5 -1.52406 0.00000 0.00000 0.00018 0.00018 -1.52388 D6 3.08024 0.00000 0.00000 0.00038 0.00038 3.08062 D7 -3.01242 0.00000 0.00000 0.00056 0.00056 -3.01186 D8 0.49393 0.00000 0.00000 0.00007 0.00007 0.49401 D9 -1.18495 0.00000 0.00000 0.00027 0.00027 -1.18468 D10 0.83431 0.00000 0.00000 0.00025 0.00025 0.83456 D11 -2.67108 0.00000 0.00000 -0.00023 -0.00023 -2.67131 D12 -0.99272 0.00000 0.00000 0.00010 0.00010 -0.99262 D13 -1.25370 0.00000 0.00000 0.00026 0.00026 -1.25343 D14 1.52409 0.00000 0.00000 -0.00022 -0.00022 1.52388 D15 -3.08073 0.00000 0.00000 0.00011 0.00011 -3.08062 D16 3.01152 0.00000 0.00000 0.00035 0.00035 3.01187 D17 -0.49388 0.00000 0.00000 -0.00013 -0.00013 -0.49401 D18 1.18449 0.00000 0.00000 0.00020 0.00020 1.18468 D19 2.90598 0.00000 0.00000 0.00011 0.00011 2.90609 D20 -0.33045 0.00000 0.00000 0.00003 0.00003 -0.33042 D21 0.14652 0.00000 0.00000 -0.00039 -0.00039 0.14613 D22 -3.08991 0.00000 0.00000 -0.00047 -0.00047 -3.09038 D23 -1.73733 0.00000 0.00000 -0.00016 -0.00016 -1.73749 D24 1.30942 0.00000 0.00000 -0.00023 -0.00023 1.30918 D25 -1.49486 0.00000 0.00000 -0.00009 -0.00009 -1.49495 D26 0.66214 0.00000 0.00000 -0.00010 -0.00010 0.66203 D27 2.78274 0.00000 0.00000 -0.00012 -0.00012 2.78262 D28 0.66760 0.00000 0.00000 -0.00011 -0.00011 0.66750 D29 2.82460 0.00000 0.00000 -0.00012 -0.00012 2.82448 D30 -1.33798 0.00000 0.00000 -0.00013 -0.00013 -1.33812 D31 2.91291 0.00000 0.00000 -0.00009 -0.00009 2.91282 D32 -1.21328 0.00000 0.00000 -0.00010 -0.00010 -1.21338 D33 0.90733 0.00000 0.00000 -0.00012 -0.00012 0.90721 D34 0.00014 0.00000 0.00000 -0.00014 -0.00014 0.00000 D35 -3.04685 0.00000 0.00000 -0.00002 -0.00002 -3.04687 D36 3.04708 0.00000 0.00000 -0.00021 -0.00021 3.04687 D37 0.00009 0.00000 0.00000 -0.00009 -0.00009 0.00000 D38 0.33025 0.00000 0.00000 0.00017 0.00017 0.33042 D39 -2.90614 0.00000 0.00000 0.00005 0.00005 -2.90609 D40 3.09070 0.00000 0.00000 -0.00032 -0.00032 3.09038 D41 -0.14568 0.00000 0.00000 -0.00045 -0.00045 -0.14613 D42 -1.30901 0.00000 0.00000 -0.00018 -0.00018 -1.30919 D43 1.73780 0.00000 0.00000 -0.00031 -0.00031 1.73749 D44 -0.66194 0.00000 0.00000 -0.00009 -0.00009 -0.66203 D45 1.49504 0.00000 0.00000 -0.00009 -0.00009 1.49495 D46 -2.78249 0.00000 0.00000 -0.00013 -0.00013 -2.78262 D47 -2.82435 0.00000 0.00000 -0.00013 -0.00013 -2.82448 D48 -0.66737 0.00000 0.00000 -0.00012 -0.00012 -0.66750 D49 1.33828 0.00000 0.00000 -0.00017 -0.00017 1.33812 D50 1.21351 0.00000 0.00000 -0.00013 -0.00013 1.21338 D51 -2.91270 0.00000 0.00000 -0.00012 -0.00012 -2.91282 D52 -0.90704 0.00000 0.00000 -0.00016 -0.00016 -0.90721 D53 1.91138 0.00000 0.00000 0.00022 0.00022 1.91161 D54 -1.24132 0.00000 0.00000 0.00019 0.00019 -1.24113 D55 0.02186 0.00000 0.00000 0.00049 0.00049 0.02235 D56 -3.13085 0.00000 0.00000 0.00046 0.00046 -3.13039 D57 -2.71027 0.00000 0.00000 0.00012 0.00012 -2.71015 D58 0.42021 0.00000 0.00000 0.00009 0.00009 0.42030 D59 -0.00010 0.00000 0.00000 0.00010 0.00010 0.00000 D60 -1.82683 0.00000 0.00000 -0.00010 -0.00010 -1.82694 D61 1.74579 0.00000 0.00000 0.00047 0.00047 1.74627 D62 1.82711 0.00000 0.00000 -0.00017 -0.00017 1.82694 D63 0.00038 0.00000 0.00000 -0.00038 -0.00038 0.00000 D64 -2.71018 0.00000 0.00000 0.00020 0.00020 -2.70998 D65 -1.74649 0.00000 0.00000 0.00022 0.00022 -1.74627 D66 2.70997 0.00000 0.00000 0.00001 0.00001 2.70998 D67 -0.00059 0.00000 0.00000 0.00059 0.00059 0.00000 D68 -0.02232 0.00000 0.00000 -0.00029 -0.00029 -0.02261 D69 3.11408 0.00000 0.00000 -0.00028 -0.00028 3.11379 D70 3.13012 0.00000 0.00000 -0.00026 -0.00026 3.12987 D71 -0.01666 0.00000 0.00000 -0.00025 -0.00025 -0.01692 D72 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D73 3.13596 0.00000 0.00000 0.00000 0.00000 3.13596 D74 -3.13593 0.00000 0.00000 -0.00002 -0.00002 -3.13596 D75 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D76 0.02247 0.00000 0.00000 0.00014 0.00014 0.02261 D77 -3.13000 0.00000 0.00000 0.00014 0.00014 -3.12987 D78 -3.11392 0.00000 0.00000 0.00013 0.00013 -3.11379 D79 0.01680 0.00000 0.00000 0.00012 0.00012 0.01692 D80 -1.91143 0.00000 0.00000 -0.00018 -0.00018 -1.91161 D81 -0.02241 0.00000 0.00000 0.00006 0.00006 -0.02235 D82 2.71063 0.00000 0.00000 -0.00048 -0.00048 2.71015 D83 1.24130 0.00000 0.00000 -0.00017 -0.00017 1.24113 D84 3.13032 0.00000 0.00000 0.00007 0.00007 3.13039 D85 -0.41982 0.00000 0.00000 -0.00048 -0.00048 -0.42030 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000762 0.001800 YES RMS Displacement 0.000187 0.001200 YES Predicted change in Energy=-1.209403D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0984 -DE/DX = 0.0 ! ! R2 R(1,3) 1.1121 -DE/DX = 0.0 ! ! R3 R(1,4) 1.52 -DE/DX = 0.0 ! ! R4 R(1,8) 1.5199 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0782 -DE/DX = 0.0 ! ! R6 R(4,6) 1.4096 -DE/DX = 0.0 ! ! R7 R(4,12) 2.1392 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0765 -DE/DX = 0.0 ! ! R9 R(6,10) 1.4111 -DE/DX = 0.0 ! ! R10 R(8,9) 1.0782 -DE/DX = 0.0 ! ! R11 R(8,10) 1.4096 -DE/DX = 0.0 ! ! R12 R(8,17) 2.1402 -DE/DX = 0.0 ! ! R13 R(10,11) 1.0765 -DE/DX = 0.0 ! ! R14 R(12,13) 1.4873 -DE/DX = 0.0 ! ! R15 R(12,17) 1.3966 -DE/DX = 0.0 ! ! R16 R(12,18) 1.0934 -DE/DX = 0.0 ! ! R17 R(13,14) 1.5016 -DE/DX = 0.0 ! ! R18 R(13,23) 1.2143 -DE/DX = 0.0 ! ! R19 R(14,15) 1.3332 -DE/DX = 0.0 ! ! R20 R(14,19) 1.0929 -DE/DX = 0.0 ! ! R21 R(15,16) 1.5016 -DE/DX = 0.0 ! ! R22 R(15,20) 1.0929 -DE/DX = 0.0 ! ! R23 R(16,17) 1.4872 -DE/DX = 0.0 ! ! R24 R(16,22) 1.2143 -DE/DX = 0.0 ! ! R25 R(17,21) 1.0933 -DE/DX = 0.0 ! ! A1 A(2,1,3) 105.4734 -DE/DX = 0.0 ! ! A2 A(2,1,4) 115.8744 -DE/DX = 0.0 ! ! A3 A(2,1,8) 115.8743 -DE/DX = 0.0 ! ! A4 A(3,1,4) 110.2035 -DE/DX = 0.0 ! ! A5 A(3,1,8) 110.205 -DE/DX = 0.0 ! ! A6 A(4,1,8) 99.2021 -DE/DX = 0.0 ! ! A7 A(1,4,5) 122.6444 -DE/DX = 0.0 ! ! A8 A(1,4,6) 107.1519 -DE/DX = 0.0 ! ! A9 A(1,4,12) 92.2154 -DE/DX = 0.0 ! ! A10 A(5,4,6) 126.3397 -DE/DX = 0.0 ! ! A11 A(5,4,12) 101.1132 -DE/DX = 0.0 ! ! A12 A(6,4,12) 95.256 -DE/DX = 0.0 ! ! A13 A(4,6,7) 125.6057 -DE/DX = 0.0 ! ! A14 A(4,6,10) 108.7016 -DE/DX = 0.0 ! ! A15 A(7,6,10) 125.4489 -DE/DX = 0.0 ! ! A16 A(1,8,9) 122.6499 -DE/DX = 0.0 ! ! A17 A(1,8,10) 107.1581 -DE/DX = 0.0 ! ! A18 A(1,8,17) 92.1873 -DE/DX = 0.0 ! ! A19 A(9,8,10) 126.3486 -DE/DX = 0.0 ! ! A20 A(9,8,17) 101.1072 -DE/DX = 0.0 ! ! A21 A(10,8,17) 95.2353 -DE/DX = 0.0 ! ! A22 A(6,10,8) 108.7012 -DE/DX = 0.0 ! ! A23 A(6,10,11) 125.4482 -DE/DX = 0.0 ! ! A24 A(8,10,11) 125.6071 -DE/DX = 0.0 ! ! A25 A(4,12,13) 95.8234 -DE/DX = 0.0 ! ! A26 A(4,12,17) 102.4016 -DE/DX = 0.0 ! ! A27 A(4,12,18) 92.2897 -DE/DX = 0.0 ! ! A28 A(13,12,17) 121.0449 -DE/DX = 0.0 ! ! A29 A(13,12,18) 114.4977 -DE/DX = 0.0 ! ! A30 A(17,12,18) 120.089 -DE/DX = 0.0 ! ! A31 A(12,13,14) 116.8019 -DE/DX = 0.0 ! ! A32 A(12,13,23) 122.6982 -DE/DX = 0.0 ! ! A33 A(14,13,23) 120.4969 -DE/DX = 0.0 ! ! A34 A(13,14,15) 122.1371 -DE/DX = 0.0 ! ! A35 A(13,14,19) 114.6787 -DE/DX = 0.0 ! ! A36 A(15,14,19) 123.1836 -DE/DX = 0.0 ! ! A37 A(14,15,16) 122.137 -DE/DX = 0.0 ! ! A38 A(14,15,20) 123.1836 -DE/DX = 0.0 ! ! A39 A(16,15,20) 114.6787 -DE/DX = 0.0 ! ! A40 A(15,16,17) 116.8005 -DE/DX = 0.0 ! ! A41 A(15,16,22) 120.493 -DE/DX = 0.0 ! ! A42 A(17,16,22) 122.7034 -DE/DX = 0.0 ! ! A43 A(8,17,12) 102.3844 -DE/DX = 0.0 ! ! A44 A(8,17,16) 95.8078 -DE/DX = 0.0 ! ! A45 A(8,17,21) 92.2743 -DE/DX = 0.0 ! ! A46 A(12,17,16) 121.0533 -DE/DX = 0.0 ! ! A47 A(12,17,21) 120.0933 -DE/DX = 0.0 ! ! A48 A(16,17,21) 114.5051 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -47.8545 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 153.0449 -DE/DX = 0.0 ! ! D3 D(2,1,4,12) 56.8517 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) 71.7785 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) -87.3221 -DE/DX = 0.0 ! ! D6 D(3,1,4,12) 176.4847 -DE/DX = 0.0 ! ! D7 D(8,1,4,5) -172.599 -DE/DX = 0.0 ! ! D8 D(8,1,4,6) 28.3003 -DE/DX = 0.0 ! ! D9 D(8,1,4,12) -67.8929 -DE/DX = 0.0 ! ! D10 D(2,1,8,9) 47.8025 -DE/DX = 0.0 ! ! D11 D(2,1,8,10) -153.0417 -DE/DX = 0.0 ! ! D12 D(2,1,8,17) -56.8786 -DE/DX = 0.0 ! ! D13 D(3,1,8,9) -71.8316 -DE/DX = 0.0 ! ! D14 D(3,1,8,10) 87.3242 -DE/DX = 0.0 ! ! D15 D(3,1,8,17) -176.5127 -DE/DX = 0.0 ! ! D16 D(4,1,8,9) 172.5472 -DE/DX = 0.0 ! ! D17 D(4,1,8,10) -28.2971 -DE/DX = 0.0 ! ! D18 D(4,1,8,17) 67.866 -DE/DX = 0.0 ! ! D19 D(1,4,6,7) 166.5006 -DE/DX = 0.0 ! ! D20 D(1,4,6,10) -18.9334 -DE/DX = 0.0 ! ! D21 D(5,4,6,7) 8.3951 -DE/DX = 0.0 ! ! D22 D(5,4,6,10) -177.0389 -DE/DX = 0.0 ! ! D23 D(12,4,6,7) -99.5418 -DE/DX = 0.0 ! ! D24 D(12,4,6,10) 75.0242 -DE/DX = 0.0 ! ! D25 D(1,4,12,13) -85.649 -DE/DX = 0.0 ! ! D26 D(1,4,12,17) 37.9376 -DE/DX = 0.0 ! ! D27 D(1,4,12,18) 159.4394 -DE/DX = 0.0 ! ! D28 D(5,4,12,13) 38.2508 -DE/DX = 0.0 ! ! D29 D(5,4,12,17) 161.8375 -DE/DX = 0.0 ! ! D30 D(5,4,12,18) -76.6607 -DE/DX = 0.0 ! ! D31 D(6,4,12,13) 166.8975 -DE/DX = 0.0 ! ! D32 D(6,4,12,17) -69.5158 -DE/DX = 0.0 ! ! D33 D(6,4,12,18) 51.9859 -DE/DX = 0.0 ! ! D34 D(4,6,10,8) 0.0081 -DE/DX = 0.0 ! ! D35 D(4,6,10,11) -174.5716 -DE/DX = 0.0 ! ! D36 D(7,6,10,8) 174.5848 -DE/DX = 0.0 ! ! D37 D(7,6,10,11) 0.0051 -DE/DX = 0.0 ! ! D38 D(1,8,10,6) 18.9217 -DE/DX = 0.0 ! ! D39 D(1,8,10,11) -166.5094 -DE/DX = 0.0 ! ! D40 D(9,8,10,6) 177.084 -DE/DX = 0.0 ! ! D41 D(9,8,10,11) -8.3471 -DE/DX = 0.0 ! ! D42 D(17,8,10,6) -75.0005 -DE/DX = 0.0 ! ! D43 D(17,8,10,11) 99.5684 -DE/DX = 0.0 ! ! D44 D(1,8,17,12) -37.9263 -DE/DX = 0.0 ! ! D45 D(1,8,17,16) 85.6594 -DE/DX = 0.0 ! ! D46 D(1,8,17,21) -159.425 -DE/DX = 0.0 ! ! D47 D(9,8,17,12) -161.8233 -DE/DX = 0.0 ! ! D48 D(9,8,17,16) -38.2377 -DE/DX = 0.0 ! ! D49 D(9,8,17,21) 76.6779 -DE/DX = 0.0 ! ! D50 D(10,8,17,12) 69.529 -DE/DX = 0.0 ! ! D51 D(10,8,17,16) -166.8854 -DE/DX = 0.0 ! ! D52 D(10,8,17,21) -51.9697 -DE/DX = 0.0 ! ! D53 D(4,12,13,14) 109.5143 -DE/DX = 0.0 ! ! D54 D(4,12,13,23) -71.1225 -DE/DX = 0.0 ! ! D55 D(17,12,13,14) 1.2525 -DE/DX = 0.0 ! ! D56 D(17,12,13,23) -179.3842 -DE/DX = 0.0 ! ! D57 D(18,12,13,14) -155.2873 -DE/DX = 0.0 ! ! D58 D(18,12,13,23) 24.076 -DE/DX = 0.0 ! ! D59 D(4,12,17,8) -0.006 -DE/DX = 0.0 ! ! D60 D(4,12,17,16) -104.6699 -DE/DX = 0.0 ! ! D61 D(4,12,17,21) 100.0266 -DE/DX = 0.0 ! ! D62 D(13,12,17,8) 104.6856 -DE/DX = 0.0 ! ! D63 D(13,12,17,16) 0.0217 -DE/DX = 0.0 ! ! D64 D(13,12,17,21) -155.2818 -DE/DX = 0.0 ! ! D65 D(18,12,17,8) -100.0665 -DE/DX = 0.0 ! ! D66 D(18,12,17,16) 155.2696 -DE/DX = 0.0 ! ! D67 D(18,12,17,21) -0.0339 -DE/DX = 0.0 ! ! D68 D(12,13,14,15) -1.2789 -DE/DX = 0.0 ! ! D69 D(12,13,14,19) 178.4235 -DE/DX = 0.0 ! ! D70 D(23,13,14,15) 179.3429 -DE/DX = 0.0 ! ! D71 D(23,13,14,19) -0.9547 -DE/DX = 0.0 ! ! D72 D(13,14,15,16) 0.0011 -DE/DX = 0.0 ! ! D73 D(13,14,15,20) 179.6772 -DE/DX = 0.0 ! ! D74 D(19,14,15,16) -179.6758 -DE/DX = 0.0 ! ! D75 D(19,14,15,20) 0.0003 -DE/DX = 0.0 ! ! D76 D(14,15,16,17) 1.2872 -DE/DX = 0.0 ! ! D77 D(14,15,16,22) -179.3359 -DE/DX = 0.0 ! ! D78 D(20,15,16,17) -178.4144 -DE/DX = 0.0 ! ! D79 D(20,15,16,22) 0.9624 -DE/DX = 0.0 ! ! D80 D(15,16,17,8) -109.5169 -DE/DX = 0.0 ! ! D81 D(15,16,17,12) -1.2839 -DE/DX = 0.0 ! ! D82 D(15,16,17,21) 155.3079 -DE/DX = 0.0 ! ! D83 D(22,16,17,8) 71.1212 -DE/DX = 0.0 ! ! D84 D(22,16,17,12) 179.3542 -DE/DX = 0.0 ! ! D85 D(22,16,17,21) -24.054 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.050313 -0.000480 1.401649 2 1 0 0.002985 -0.000100 1.732618 3 1 0 1.656177 -0.001108 2.334222 4 6 0 1.462791 -1.157892 0.506916 5 1 0 1.226705 -2.184305 0.737783 6 6 0 2.534364 -0.706087 -0.289725 7 1 0 3.185183 -1.330496 -0.877398 8 6 0 1.463868 1.157125 0.507751 9 1 0 1.228095 2.183544 0.738826 10 6 0 2.534922 0.705000 -0.289287 11 1 0 3.186190 1.329249 -0.876637 12 6 0 -0.055611 -0.698282 -0.928101 13 6 0 -1.137209 -1.465064 -0.254190 14 6 0 -2.231404 -0.665986 0.393146 15 6 0 -2.230983 0.667171 0.393236 16 6 0 -1.136276 1.465658 -0.254025 17 6 0 -0.055371 0.698313 -0.928166 18 1 0 0.463966 -1.246559 -1.718588 19 1 0 -3.021513 -1.263952 0.854290 20 1 0 -3.020711 1.265574 0.854465 21 1 0 0.464824 1.246392 -1.718339 22 8 0 -1.159671 2.679393 -0.225789 23 8 0 -1.161369 -2.678780 -0.226270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098379 0.000000 3 H 1.112099 1.759253 0.000000 4 C 1.519963 2.230216 2.171312 0.000000 5 H 2.289306 2.694056 2.738506 1.078221 0.000000 6 C 2.358185 3.316047 2.855399 1.409622 2.225056 7 H 3.394211 4.325335 3.797319 2.216473 2.678327 8 C 1.519911 2.230168 2.171286 2.315017 3.357725 9 H 2.289302 2.693848 2.738840 3.357687 4.367849 10 C 2.358184 3.316017 2.855448 2.292111 3.333825 11 H 3.394221 4.325295 3.797421 3.327190 4.334858 12 C 2.671653 2.751421 3.749536 2.139173 2.574445 13 C 3.109994 2.719112 4.079957 2.726470 2.662594 14 C 3.497091 2.688881 4.395808 3.728537 3.792438 15 C 3.497079 2.688830 4.395911 4.121619 4.495023 16 C 3.109982 2.719028 4.080223 3.770570 4.459775 17 C 2.671870 2.751537 3.749902 2.794597 3.567715 18 H 3.410630 3.698241 4.404292 2.440980 2.737681 19 H 4.298340 3.393578 5.066138 4.498989 4.348331 20 H 4.298318 3.393497 5.066305 5.108402 5.473191 21 H 3.410544 3.698127 4.404410 3.424658 4.287503 22 O 3.835923 3.516648 4.654862 4.705201 5.502619 23 O 3.836007 3.516858 4.654526 3.120397 2.622366 6 7 8 9 10 6 C 0.000000 7 H 1.076481 0.000000 8 C 2.292049 3.327134 0.000000 9 H 3.333800 4.334841 1.078202 0.000000 10 C 1.411087 2.216294 1.409554 2.225063 0.000000 11 H 2.216289 2.659745 2.216427 2.678372 1.076484 12 C 2.667500 3.302274 2.795178 3.568118 3.014655 13 C 3.749368 4.369161 3.771211 4.460166 4.265555 14 C 4.814610 5.603148 4.122124 4.495270 5.006314 15 C 5.006077 5.911010 3.728953 3.792630 4.814677 16 C 4.265132 5.184793 2.726948 2.662961 3.749338 17 C 3.014411 3.823589 2.140199 2.575278 2.667926 18 H 2.572996 2.849503 3.425505 4.288168 3.184390 19 H 5.699803 6.444086 5.108850 5.473365 6.004874 20 H 6.004621 6.946370 4.499269 4.348378 5.699778 21 H 3.183725 3.840298 2.441625 2.738338 2.573053 22 O 5.011133 5.948240 3.120631 2.622551 4.189544 23 O 4.189748 4.597211 4.705829 5.503012 5.011637 11 12 13 14 15 11 H 0.000000 12 C 3.823978 0.000000 13 C 5.185307 1.487268 0.000000 14 C 5.911314 2.545744 1.501610 0.000000 15 C 5.603275 2.888362 2.482323 1.333157 0.000000 16 C 4.369206 2.510946 2.930722 2.482346 1.501636 17 C 3.302795 1.396595 2.510939 2.888303 2.545655 18 H 3.841116 1.093361 2.180818 3.472968 3.922361 19 H 6.946681 3.506205 2.195399 1.092927 2.136994 20 H 6.444097 3.978202 3.497582 2.136994 1.092927 21 H 2.849765 2.162657 3.473073 3.922398 3.472984 22 O 4.597064 3.622275 4.144615 3.566967 2.362189 23 O 5.948827 2.374371 1.214277 2.362200 3.566966 16 17 18 19 20 16 C 0.000000 17 C 1.487158 0.000000 18 H 3.473016 2.162638 0.000000 19 H 3.497607 3.978144 4.332270 0.000000 20 H 2.195422 3.506109 5.007433 2.529526 0.000000 21 H 2.180783 1.093328 2.492951 5.007474 4.332279 22 O 1.214289 2.374340 4.503082 4.492549 2.574743 23 O 4.144607 3.622243 2.630586 2.574778 4.492557 21 22 23 21 H 0.000000 22 O 2.630624 0.000000 23 O 4.503082 5.358173 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 1.050313 -0.000479 1.401649 2 1 0 0.002985 -0.000100 1.732618 3 1 0 1.656177 -0.001107 2.334222 4 6 0 1.462792 -1.157891 0.506916 5 1 0 1.226706 -2.184304 0.737783 6 6 0 2.534364 -0.706085 -0.289725 7 1 0 3.185184 -1.330494 -0.877398 8 6 0 1.463867 1.157126 0.507751 9 1 0 1.228094 2.183545 0.738826 10 6 0 2.534921 0.705002 -0.289287 11 1 0 3.186189 1.329251 -0.876637 12 6 0 -0.055611 -0.698282 -0.928101 13 6 0 -1.137208 -1.465065 -0.254190 14 6 0 -2.231404 -0.665987 0.393146 15 6 0 -2.230983 0.667170 0.393236 16 6 0 -1.136277 1.465657 -0.254025 17 6 0 -0.055372 0.698313 -0.928166 18 1 0 0.463967 -1.246559 -1.718588 19 1 0 -3.021512 -1.263954 0.854290 20 1 0 -3.020712 1.265572 0.854465 21 1 0 0.464823 1.246392 -1.718339 22 8 0 -1.159673 2.679392 -0.225789 23 8 0 -1.161367 -2.678781 -0.226270 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1358622 0.9441243 0.6128400 1|1| IMPERIAL COLLEGE-CHWS-291|FTS|RPM6|ZDO|C11H10O2|FT614|31-Oct-2016 |0||# opt=(calcfc,ts) freq pm6 geom=connectivity gfprint pop=full||Tit le Card Required||0,1|C,1.050313,-0.00048,1.401649|H,0.002985,-0.0001, 1.732618|H,1.656177,-0.001108,2.334222|C,1.462791,-1.157892,0.506916|H ,1.226705,-2.184305,0.737783|C,2.534364,-0.706087,-0.289725|H,3.185183 ,-1.330496,-0.877398|C,1.463868,1.157125,0.507751|H,1.228095,2.183544, 0.738826|C,2.534922,0.705,-0.289287|H,3.18619,1.329249,-0.876637|C,-0. 055611,-0.698282,-0.928101|C,-1.137209,-1.465064,-0.25419|C,-2.231404, -0.665986,0.393146|C,-2.230983,0.667171,0.393236|C,-1.136276,1.465658, -0.254025|C,-0.055371,0.698313,-0.928166|H,0.463966,-1.246559,-1.71858 8|H,-3.021513,-1.263952,0.85429|H,-3.020711,1.265574,0.854465|H,0.4648 24,1.246392,-1.718339|O,-1.159671,2.679393,-0.225789|O,-1.161369,-2.67 878,-0.22627||Version=EM64W-G09RevD.01|State=1-A|HF=0.0485272|RMSD=9.2 74e-009|RMSF=8.154e-006|Dipole=0.7103608,-0.0007565,0.429482|Polar=0., 0.,0.,0.,0.,0.|PG=C01 [X(C11H10O2)]||@ THE MORE POWERFUL THE METHOD, THE MORE CATASTROPHIC THE ERRORS. -- M.D. KAMEN Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 39 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 31 16:18:02 2016. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=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=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ft614\Desktop\Year3 computational lab\exercise1.2\reactants_TS_exo_PM6_jmol.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.050313,-0.00048,1.401649 H,0,0.002985,-0.0001,1.732618 H,0,1.656177,-0.001108,2.334222 C,0,1.462791,-1.157892,0.506916 H,0,1.226705,-2.184305,0.737783 C,0,2.534364,-0.706087,-0.289725 H,0,3.185183,-1.330496,-0.877398 C,0,1.463868,1.157125,0.507751 H,0,1.228095,2.183544,0.738826 C,0,2.534922,0.705,-0.289287 H,0,3.18619,1.329249,-0.876637 C,0,-0.055611,-0.698282,-0.928101 C,0,-1.137209,-1.465064,-0.25419 C,0,-2.231404,-0.665986,0.393146 C,0,-2.230983,0.667171,0.393236 C,0,-1.136276,1.465658,-0.254025 C,0,-0.055371,0.698313,-0.928166 H,0,0.463966,-1.246559,-1.718588 H,0,-3.021513,-1.263952,0.85429 H,0,-3.020711,1.265574,0.854465 H,0,0.464824,1.246392,-1.718339 O,0,-1.159671,2.679393,-0.225789 O,0,-1.161369,-2.67878,-0.22627 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0984 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.1121 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.52 calculate D2E/DX2 analytically ! ! R4 R(1,8) 1.5199 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.0782 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.4096 calculate D2E/DX2 analytically ! ! R7 R(4,12) 2.1392 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0765 calculate D2E/DX2 analytically ! ! R9 R(6,10) 1.4111 calculate D2E/DX2 analytically ! ! R10 R(8,9) 1.0782 calculate D2E/DX2 analytically ! ! R11 R(8,10) 1.4096 calculate D2E/DX2 analytically ! ! R12 R(8,17) 2.1402 calculate D2E/DX2 analytically ! ! R13 R(10,11) 1.0765 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.4873 calculate D2E/DX2 analytically ! ! R15 R(12,17) 1.3966 calculate D2E/DX2 analytically ! ! R16 R(12,18) 1.0934 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.5016 calculate D2E/DX2 analytically ! ! R18 R(13,23) 1.2143 calculate D2E/DX2 analytically ! ! R19 R(14,15) 1.3332 calculate D2E/DX2 analytically ! ! R20 R(14,19) 1.0929 calculate D2E/DX2 analytically ! ! R21 R(15,16) 1.5016 calculate D2E/DX2 analytically ! ! R22 R(15,20) 1.0929 calculate D2E/DX2 analytically ! ! R23 R(16,17) 1.4872 calculate D2E/DX2 analytically ! ! R24 R(16,22) 1.2143 calculate D2E/DX2 analytically ! ! R25 R(17,21) 1.0933 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 105.4734 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 115.8744 calculate D2E/DX2 analytically ! ! A3 A(2,1,8) 115.8743 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 110.2035 calculate D2E/DX2 analytically ! ! A5 A(3,1,8) 110.205 calculate D2E/DX2 analytically ! ! A6 A(4,1,8) 99.2021 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 122.6444 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 107.1519 calculate D2E/DX2 analytically ! ! A9 A(1,4,12) 92.2154 calculate D2E/DX2 analytically ! ! A10 A(5,4,6) 126.3397 calculate D2E/DX2 analytically ! ! A11 A(5,4,12) 101.1132 calculate D2E/DX2 analytically ! ! A12 A(6,4,12) 95.256 calculate D2E/DX2 analytically ! ! A13 A(4,6,7) 125.6057 calculate D2E/DX2 analytically ! ! A14 A(4,6,10) 108.7016 calculate D2E/DX2 analytically ! ! A15 A(7,6,10) 125.4489 calculate D2E/DX2 analytically ! ! A16 A(1,8,9) 122.6499 calculate D2E/DX2 analytically ! ! A17 A(1,8,10) 107.1581 calculate D2E/DX2 analytically ! ! A18 A(1,8,17) 92.1873 calculate D2E/DX2 analytically ! ! A19 A(9,8,10) 126.3486 calculate D2E/DX2 analytically ! ! A20 A(9,8,17) 101.1072 calculate D2E/DX2 analytically ! ! A21 A(10,8,17) 95.2353 calculate D2E/DX2 analytically ! ! A22 A(6,10,8) 108.7012 calculate D2E/DX2 analytically ! ! A23 A(6,10,11) 125.4482 calculate D2E/DX2 analytically ! ! A24 A(8,10,11) 125.6071 calculate D2E/DX2 analytically ! ! A25 A(4,12,13) 95.8234 calculate D2E/DX2 analytically ! ! A26 A(4,12,17) 102.4016 calculate D2E/DX2 analytically ! ! A27 A(4,12,18) 92.2897 calculate D2E/DX2 analytically ! ! A28 A(13,12,17) 121.0449 calculate D2E/DX2 analytically ! ! A29 A(13,12,18) 114.4977 calculate D2E/DX2 analytically ! ! A30 A(17,12,18) 120.089 calculate D2E/DX2 analytically ! ! A31 A(12,13,14) 116.8019 calculate D2E/DX2 analytically ! ! A32 A(12,13,23) 122.6982 calculate D2E/DX2 analytically ! ! A33 A(14,13,23) 120.4969 calculate D2E/DX2 analytically ! ! A34 A(13,14,15) 122.1371 calculate D2E/DX2 analytically ! ! A35 A(13,14,19) 114.6787 calculate D2E/DX2 analytically ! ! A36 A(15,14,19) 123.1836 calculate D2E/DX2 analytically ! ! A37 A(14,15,16) 122.137 calculate D2E/DX2 analytically ! ! A38 A(14,15,20) 123.1836 calculate D2E/DX2 analytically ! ! A39 A(16,15,20) 114.6787 calculate D2E/DX2 analytically ! ! A40 A(15,16,17) 116.8005 calculate D2E/DX2 analytically ! ! A41 A(15,16,22) 120.493 calculate D2E/DX2 analytically ! ! A42 A(17,16,22) 122.7034 calculate D2E/DX2 analytically ! ! A43 A(8,17,12) 102.3844 calculate D2E/DX2 analytically ! ! A44 A(8,17,16) 95.8078 calculate D2E/DX2 analytically ! ! A45 A(8,17,21) 92.2743 calculate D2E/DX2 analytically ! ! A46 A(12,17,16) 121.0533 calculate D2E/DX2 analytically ! ! A47 A(12,17,21) 120.0933 calculate D2E/DX2 analytically ! ! A48 A(16,17,21) 114.5051 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -47.8545 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 153.0449 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,12) 56.8517 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,5) 71.7785 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,6) -87.3221 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,12) 176.4847 calculate D2E/DX2 analytically ! ! D7 D(8,1,4,5) -172.599 calculate D2E/DX2 analytically ! ! D8 D(8,1,4,6) 28.3003 calculate D2E/DX2 analytically ! ! D9 D(8,1,4,12) -67.8929 calculate D2E/DX2 analytically ! ! D10 D(2,1,8,9) 47.8025 calculate D2E/DX2 analytically ! ! D11 D(2,1,8,10) -153.0417 calculate D2E/DX2 analytically ! ! D12 D(2,1,8,17) -56.8786 calculate D2E/DX2 analytically ! ! D13 D(3,1,8,9) -71.8316 calculate D2E/DX2 analytically ! ! D14 D(3,1,8,10) 87.3242 calculate D2E/DX2 analytically ! ! D15 D(3,1,8,17) -176.5127 calculate D2E/DX2 analytically ! ! D16 D(4,1,8,9) 172.5472 calculate D2E/DX2 analytically ! ! D17 D(4,1,8,10) -28.2971 calculate D2E/DX2 analytically ! ! D18 D(4,1,8,17) 67.866 calculate D2E/DX2 analytically ! ! D19 D(1,4,6,7) 166.5006 calculate D2E/DX2 analytically ! ! D20 D(1,4,6,10) -18.9334 calculate D2E/DX2 analytically ! ! D21 D(5,4,6,7) 8.3951 calculate D2E/DX2 analytically ! ! D22 D(5,4,6,10) -177.0389 calculate D2E/DX2 analytically ! ! D23 D(12,4,6,7) -99.5418 calculate D2E/DX2 analytically ! ! D24 D(12,4,6,10) 75.0242 calculate D2E/DX2 analytically ! ! D25 D(1,4,12,13) -85.649 calculate D2E/DX2 analytically ! ! D26 D(1,4,12,17) 37.9376 calculate D2E/DX2 analytically ! ! D27 D(1,4,12,18) 159.4394 calculate D2E/DX2 analytically ! ! D28 D(5,4,12,13) 38.2508 calculate D2E/DX2 analytically ! ! D29 D(5,4,12,17) 161.8375 calculate D2E/DX2 analytically ! ! D30 D(5,4,12,18) -76.6607 calculate D2E/DX2 analytically ! ! D31 D(6,4,12,13) 166.8975 calculate D2E/DX2 analytically ! ! D32 D(6,4,12,17) -69.5158 calculate D2E/DX2 analytically ! ! D33 D(6,4,12,18) 51.9859 calculate D2E/DX2 analytically ! ! D34 D(4,6,10,8) 0.0081 calculate D2E/DX2 analytically ! ! D35 D(4,6,10,11) -174.5716 calculate D2E/DX2 analytically ! ! D36 D(7,6,10,8) 174.5848 calculate D2E/DX2 analytically ! ! D37 D(7,6,10,11) 0.0051 calculate D2E/DX2 analytically ! ! D38 D(1,8,10,6) 18.9217 calculate D2E/DX2 analytically ! ! D39 D(1,8,10,11) -166.5094 calculate D2E/DX2 analytically ! ! D40 D(9,8,10,6) 177.084 calculate D2E/DX2 analytically ! ! D41 D(9,8,10,11) -8.3471 calculate D2E/DX2 analytically ! ! D42 D(17,8,10,6) -75.0005 calculate D2E/DX2 analytically ! ! D43 D(17,8,10,11) 99.5684 calculate D2E/DX2 analytically ! ! D44 D(1,8,17,12) -37.9263 calculate D2E/DX2 analytically ! ! D45 D(1,8,17,16) 85.6594 calculate D2E/DX2 analytically ! ! D46 D(1,8,17,21) -159.425 calculate D2E/DX2 analytically ! ! D47 D(9,8,17,12) -161.8233 calculate D2E/DX2 analytically ! ! D48 D(9,8,17,16) -38.2377 calculate D2E/DX2 analytically ! ! D49 D(9,8,17,21) 76.6779 calculate D2E/DX2 analytically ! ! D50 D(10,8,17,12) 69.529 calculate D2E/DX2 analytically ! ! D51 D(10,8,17,16) -166.8854 calculate D2E/DX2 analytically ! ! D52 D(10,8,17,21) -51.9697 calculate D2E/DX2 analytically ! ! D53 D(4,12,13,14) 109.5143 calculate D2E/DX2 analytically ! ! D54 D(4,12,13,23) -71.1225 calculate D2E/DX2 analytically ! ! D55 D(17,12,13,14) 1.2525 calculate D2E/DX2 analytically ! ! D56 D(17,12,13,23) -179.3842 calculate D2E/DX2 analytically ! ! D57 D(18,12,13,14) -155.2873 calculate D2E/DX2 analytically ! ! D58 D(18,12,13,23) 24.076 calculate D2E/DX2 analytically ! ! D59 D(4,12,17,8) -0.006 calculate D2E/DX2 analytically ! ! D60 D(4,12,17,16) -104.6699 calculate D2E/DX2 analytically ! ! D61 D(4,12,17,21) 100.0266 calculate D2E/DX2 analytically ! ! D62 D(13,12,17,8) 104.6856 calculate D2E/DX2 analytically ! ! D63 D(13,12,17,16) 0.0217 calculate D2E/DX2 analytically ! ! D64 D(13,12,17,21) -155.2818 calculate D2E/DX2 analytically ! ! D65 D(18,12,17,8) -100.0665 calculate D2E/DX2 analytically ! ! D66 D(18,12,17,16) 155.2696 calculate D2E/DX2 analytically ! ! D67 D(18,12,17,21) -0.0339 calculate D2E/DX2 analytically ! ! D68 D(12,13,14,15) -1.2789 calculate D2E/DX2 analytically ! ! D69 D(12,13,14,19) 178.4235 calculate D2E/DX2 analytically ! ! D70 D(23,13,14,15) 179.3429 calculate D2E/DX2 analytically ! ! D71 D(23,13,14,19) -0.9547 calculate D2E/DX2 analytically ! ! D72 D(13,14,15,16) 0.0011 calculate D2E/DX2 analytically ! ! D73 D(13,14,15,20) 179.6772 calculate D2E/DX2 analytically ! ! D74 D(19,14,15,16) -179.6758 calculate D2E/DX2 analytically ! ! D75 D(19,14,15,20) 0.0003 calculate D2E/DX2 analytically ! ! D76 D(14,15,16,17) 1.2872 calculate D2E/DX2 analytically ! ! D77 D(14,15,16,22) -179.3359 calculate D2E/DX2 analytically ! ! D78 D(20,15,16,17) -178.4144 calculate D2E/DX2 analytically ! ! D79 D(20,15,16,22) 0.9624 calculate D2E/DX2 analytically ! ! D80 D(15,16,17,8) -109.5169 calculate D2E/DX2 analytically ! ! D81 D(15,16,17,12) -1.2839 calculate D2E/DX2 analytically ! ! D82 D(15,16,17,21) 155.3079 calculate D2E/DX2 analytically ! ! D83 D(22,16,17,8) 71.1212 calculate D2E/DX2 analytically ! ! D84 D(22,16,17,12) 179.3542 calculate D2E/DX2 analytically ! ! D85 D(22,16,17,21) -24.054 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 1.050313 -0.000480 1.401649 2 1 0 0.002985 -0.000100 1.732618 3 1 0 1.656177 -0.001108 2.334222 4 6 0 1.462791 -1.157892 0.506916 5 1 0 1.226705 -2.184305 0.737783 6 6 0 2.534364 -0.706087 -0.289725 7 1 0 3.185183 -1.330496 -0.877398 8 6 0 1.463868 1.157125 0.507751 9 1 0 1.228095 2.183544 0.738826 10 6 0 2.534922 0.705000 -0.289287 11 1 0 3.186190 1.329249 -0.876637 12 6 0 -0.055611 -0.698282 -0.928101 13 6 0 -1.137209 -1.465064 -0.254190 14 6 0 -2.231404 -0.665986 0.393146 15 6 0 -2.230983 0.667171 0.393236 16 6 0 -1.136276 1.465658 -0.254025 17 6 0 -0.055371 0.698313 -0.928166 18 1 0 0.463966 -1.246559 -1.718588 19 1 0 -3.021513 -1.263952 0.854290 20 1 0 -3.020711 1.265574 0.854465 21 1 0 0.464824 1.246392 -1.718339 22 8 0 -1.159671 2.679393 -0.225789 23 8 0 -1.161369 -2.678780 -0.226270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098379 0.000000 3 H 1.112099 1.759253 0.000000 4 C 1.519963 2.230216 2.171312 0.000000 5 H 2.289306 2.694056 2.738506 1.078221 0.000000 6 C 2.358185 3.316047 2.855399 1.409622 2.225056 7 H 3.394211 4.325335 3.797319 2.216473 2.678327 8 C 1.519911 2.230168 2.171286 2.315017 3.357725 9 H 2.289302 2.693848 2.738840 3.357687 4.367849 10 C 2.358184 3.316017 2.855448 2.292111 3.333825 11 H 3.394221 4.325295 3.797421 3.327190 4.334858 12 C 2.671653 2.751421 3.749536 2.139173 2.574445 13 C 3.109994 2.719112 4.079957 2.726470 2.662594 14 C 3.497091 2.688881 4.395808 3.728537 3.792438 15 C 3.497079 2.688830 4.395911 4.121619 4.495023 16 C 3.109982 2.719028 4.080223 3.770570 4.459775 17 C 2.671870 2.751537 3.749902 2.794597 3.567715 18 H 3.410630 3.698241 4.404292 2.440980 2.737681 19 H 4.298340 3.393578 5.066138 4.498989 4.348331 20 H 4.298318 3.393497 5.066305 5.108402 5.473191 21 H 3.410544 3.698127 4.404410 3.424658 4.287503 22 O 3.835923 3.516648 4.654862 4.705201 5.502619 23 O 3.836007 3.516858 4.654526 3.120397 2.622366 6 7 8 9 10 6 C 0.000000 7 H 1.076481 0.000000 8 C 2.292049 3.327134 0.000000 9 H 3.333800 4.334841 1.078202 0.000000 10 C 1.411087 2.216294 1.409554 2.225063 0.000000 11 H 2.216289 2.659745 2.216427 2.678372 1.076484 12 C 2.667500 3.302274 2.795178 3.568118 3.014655 13 C 3.749368 4.369161 3.771211 4.460166 4.265555 14 C 4.814610 5.603148 4.122124 4.495270 5.006314 15 C 5.006077 5.911010 3.728953 3.792630 4.814677 16 C 4.265132 5.184793 2.726948 2.662961 3.749338 17 C 3.014411 3.823589 2.140199 2.575278 2.667926 18 H 2.572996 2.849503 3.425505 4.288168 3.184390 19 H 5.699803 6.444086 5.108850 5.473365 6.004874 20 H 6.004621 6.946370 4.499269 4.348378 5.699778 21 H 3.183725 3.840298 2.441625 2.738338 2.573053 22 O 5.011133 5.948240 3.120631 2.622551 4.189544 23 O 4.189748 4.597211 4.705829 5.503012 5.011637 11 12 13 14 15 11 H 0.000000 12 C 3.823978 0.000000 13 C 5.185307 1.487268 0.000000 14 C 5.911314 2.545744 1.501610 0.000000 15 C 5.603275 2.888362 2.482323 1.333157 0.000000 16 C 4.369206 2.510946 2.930722 2.482346 1.501636 17 C 3.302795 1.396595 2.510939 2.888303 2.545655 18 H 3.841116 1.093361 2.180818 3.472968 3.922361 19 H 6.946681 3.506205 2.195399 1.092927 2.136994 20 H 6.444097 3.978202 3.497582 2.136994 1.092927 21 H 2.849765 2.162657 3.473073 3.922398 3.472984 22 O 4.597064 3.622275 4.144615 3.566967 2.362189 23 O 5.948827 2.374371 1.214277 2.362200 3.566966 16 17 18 19 20 16 C 0.000000 17 C 1.487158 0.000000 18 H 3.473016 2.162638 0.000000 19 H 3.497607 3.978144 4.332270 0.000000 20 H 2.195422 3.506109 5.007433 2.529526 0.000000 21 H 2.180783 1.093328 2.492951 5.007474 4.332279 22 O 1.214289 2.374340 4.503082 4.492549 2.574743 23 O 4.144607 3.622243 2.630586 2.574778 4.492557 21 22 23 21 H 0.000000 22 O 2.630624 0.000000 23 O 4.503082 5.358173 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 1.050313 -0.000479 1.401649 2 1 0 0.002985 -0.000100 1.732618 3 1 0 1.656177 -0.001107 2.334222 4 6 0 1.462792 -1.157891 0.506916 5 1 0 1.226706 -2.184304 0.737783 6 6 0 2.534364 -0.706085 -0.289725 7 1 0 3.185184 -1.330494 -0.877398 8 6 0 1.463867 1.157126 0.507751 9 1 0 1.228094 2.183545 0.738826 10 6 0 2.534921 0.705002 -0.289287 11 1 0 3.186189 1.329251 -0.876637 12 6 0 -0.055611 -0.698282 -0.928101 13 6 0 -1.137208 -1.465065 -0.254190 14 6 0 -2.231404 -0.665987 0.393146 15 6 0 -2.230983 0.667170 0.393236 16 6 0 -1.136277 1.465657 -0.254025 17 6 0 -0.055372 0.698313 -0.928166 18 1 0 0.463967 -1.246559 -1.718588 19 1 0 -3.021512 -1.263954 0.854290 20 1 0 -3.020712 1.265572 0.854465 21 1 0 0.464823 1.246392 -1.718339 22 8 0 -1.159673 2.679392 -0.225789 23 8 0 -1.161367 -2.678781 -0.226270 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1358622 0.9441243 0.6128400 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.984803821690 -0.000905770936 2.648732867676 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H2 Shell 2 S 6 bf 5 - 5 0.005640729926 -0.000188948443 3.274173636151 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H3 Shell 3 S 6 bf 6 - 6 3.129720856228 -0.002091782283 4.411040436600 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C4 Shell 4 SP 6 bf 7 - 10 2.764275684818 -2.188096972323 0.957932535621 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 11 - 11 2.318139049017 -4.127736728611 1.394207938742 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C6 Shell 6 SP 6 bf 12 - 15 4.789254636866 -1.334307953938 -0.547500780607 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 16 - 16 6.019125068158 -2.514269167521 -1.658041806299 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C8 Shell 8 SP 6 bf 17 - 20 2.766308105053 2.186651151960 0.959510456942 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H9 Shell 9 S 6 bf 21 - 21 2.320760457510 4.126301672876 1.396178923098 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 22 - 25 4.790307388320 1.332260026415 -0.546673080561 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H11 Shell 11 S 6 bf 26 - 26 6.021024788412 2.511920467014 -1.656603724711 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C12 Shell 12 SP 6 bf 27 - 30 -0.105088813643 -1.319561790600 -1.753856590414 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C13 Shell 13 SP 6 bf 31 - 34 -2.149011887196 -2.768571089332 -0.480349362475 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C14 Shell 14 SP 6 bf 35 - 38 -4.216741744760 -1.258533840941 0.742938393482 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C15 Shell 15 SP 6 bf 39 - 42 -4.215947791033 1.260767781710 0.743108468834 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C16 Shell 16 SP 6 bf 43 - 46 -2.147252336154 2.769690863424 -0.480037557663 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C17 Shell 17 SP 6 bf 47 - 50 -0.104636977480 1.319620278249 -1.753979422613 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 51 - 51 0.876770087949 -2.355654533810 -3.247660532021 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 52 - 52 -5.709830642826 -2.388526778405 1.614374261306 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H20 Shell 20 S 6 bf 53 - 53 -5.708318158097 2.391584608583 1.614704963379 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H21 Shell 21 S 6 bf 54 - 54 0.878388441812 2.355340119935 -3.247189990214 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom O22 Shell 22 SP 6 bf 55 - 58 -2.191463954804 5.063317582876 -0.426679250575 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O23 Shell 23 SP 6 bf 59 - 62 -2.194666194819 -5.062161961809 -0.427588208845 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 434.6467840251 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ft614\Desktop\Year3 computational lab\exercise1.2\reactants_TS_exo_PM6_jmol.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RPM6) = 0.485271970269E-01 A.U. after 2 cycles NFock= 1 Conv=0.25D-08 -V/T= 1.0012 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 62 NOA= 33 NOB= 33 NVA= 29 NVB= 29 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=2.83D-01 Max=4.23D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=5.08D-02 Max=6.48D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=1.17D-02 Max=1.36D-01 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=3.03D-03 Max=4.79D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=6.03D-04 Max=6.68D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=9.82D-05 Max=1.16D-03 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=1.98D-05 Max=1.69D-04 NDo= 72 LinEq1: Iter= 7 NonCon= 71 RMS=2.45D-06 Max=3.22D-05 NDo= 72 LinEq1: Iter= 8 NonCon= 33 RMS=2.99D-07 Max=2.68D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 9 RMS=3.28D-08 Max=2.48D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=4.81D-09 Max=5.74D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 107.08 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17854 -1.17772 -1.14759 -1.07606 -0.97691 Alpha occ. eigenvalues -- -0.92814 -0.92758 -0.88869 -0.80574 -0.78190 Alpha occ. eigenvalues -- -0.73767 -0.70104 -0.66024 -0.63175 -0.62403 Alpha occ. eigenvalues -- -0.61735 -0.60449 -0.55874 -0.54741 -0.54296 Alpha occ. eigenvalues -- -0.52787 -0.50977 -0.50767 -0.50259 -0.50008 Alpha occ. eigenvalues -- -0.49337 -0.48006 -0.44444 -0.42023 -0.39502 Alpha occ. eigenvalues -- -0.37773 -0.36213 -0.34968 Alpha virt. eigenvalues -- -0.06057 -0.01215 -0.00564 0.02403 0.04644 Alpha virt. eigenvalues -- 0.07010 0.09078 0.10821 0.11405 0.11865 Alpha virt. eigenvalues -- 0.12969 0.13599 0.14090 0.15173 0.16055 Alpha virt. eigenvalues -- 0.16684 0.17069 0.18144 0.18298 0.19247 Alpha virt. eigenvalues -- 0.19263 0.19983 0.20122 0.20206 0.20589 Alpha virt. eigenvalues -- 0.20947 0.21047 0.21273 0.21316 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17854 -1.17772 -1.14759 -1.07606 -0.97691 1 1 C 1S 0.00286 0.12109 0.34284 -0.09448 -0.08524 2 1PX 0.00018 0.00808 0.06259 -0.06230 -0.04360 3 1PY -0.01153 0.00028 0.00001 -0.00001 -0.00009 4 1PZ -0.00101 -0.04259 -0.11669 0.02971 -0.01107 5 2 H 1S 0.00130 0.05486 0.11618 0.00802 -0.02389 6 3 H 1S 0.00096 0.04065 0.12416 -0.04563 -0.05311 7 4 C 1S 0.02558 0.12071 0.34039 -0.11987 -0.04873 8 1PX -0.01142 -0.00503 0.04270 -0.06006 -0.06821 9 1PY -0.00602 0.03925 0.13867 -0.04526 -0.03087 10 1PZ -0.00555 -0.00919 -0.01962 0.00129 -0.03368 11 5 H 1S 0.02062 0.04496 0.09227 -0.02949 -0.00236 12 6 C 1S 0.00852 0.09678 0.33526 -0.17120 -0.11966 13 1PX -0.00565 -0.03741 -0.10494 0.02743 -0.01140 14 1PY -0.00419 0.02321 0.08655 -0.04386 -0.03681 15 1PZ 0.00123 0.02184 0.07307 -0.03459 -0.03225 16 7 H 1S 0.00343 0.02458 0.08783 -0.05081 -0.03908 17 8 C 1S -0.01984 0.12177 0.34036 -0.11998 -0.04923 18 1PX 0.01113 -0.00559 0.04260 -0.05999 -0.06816 19 1PY -0.00785 -0.03892 -0.13871 0.04531 0.03089 20 1PZ 0.00510 -0.00946 -0.01970 0.00135 -0.03355 21 9 H 1S -0.01845 0.04589 0.09225 -0.02953 -0.00259 22 10 C 1S -0.00397 0.09708 0.33524 -0.17123 -0.11992 23 1PX 0.00387 -0.03765 -0.10500 0.02749 -0.01126 24 1PY -0.00527 -0.02297 -0.08652 0.04384 0.03667 25 1PZ -0.00020 0.02186 0.07303 -0.03457 -0.03228 26 11 H 1S -0.00227 0.02471 0.08782 -0.05082 -0.03920 27 12 C 1S 0.07647 0.15358 0.17326 0.24035 0.43544 28 1PX -0.03499 -0.03898 0.04148 -0.10052 -0.01058 29 1PY -0.06959 -0.01583 0.06630 0.07117 0.10492 30 1PZ 0.02211 0.04246 0.03386 0.03327 -0.02690 31 13 C 1S 0.34041 0.34413 -0.03791 0.20198 0.05594 32 1PX -0.00361 0.00560 0.03686 -0.03270 0.17376 33 1PY -0.23295 -0.16391 0.15043 0.23633 0.03760 34 1PZ 0.00584 0.00505 -0.00677 0.01119 -0.11295 35 14 C 1S 0.07539 0.12726 0.04372 0.42106 -0.36952 36 1PX 0.03499 0.05641 0.01437 0.06727 0.05593 37 1PY -0.07256 -0.01980 0.03797 0.13083 -0.11218 38 1PZ -0.02029 -0.03053 -0.00253 -0.04047 -0.03678 39 15 C 1S -0.06922 0.13076 0.04368 0.42104 -0.36952 40 1PX -0.03229 0.05805 0.01432 0.06717 0.05599 41 1PY -0.07148 0.02326 -0.03801 -0.13088 0.11216 42 1PZ 0.01879 -0.03147 -0.00253 -0.04049 -0.03676 43 16 C 1S -0.32341 0.36016 -0.03805 0.20193 0.05588 44 1PX 0.00373 0.00552 0.03675 -0.03285 0.17364 45 1PY -0.22469 0.17495 -0.15052 -0.23631 -0.03761 46 1PZ -0.00565 0.00538 -0.00680 0.01114 -0.11293 47 17 C 1S -0.06904 0.15707 0.17316 0.24033 0.43526 48 1PX 0.03302 -0.04062 0.04144 -0.10053 -0.01061 49 1PY -0.06875 0.01919 -0.06638 -0.07113 -0.10503 50 1PZ -0.02007 0.04349 0.03383 0.03329 -0.02689 51 18 H 1S 0.03666 0.05704 0.06600 0.05625 0.17753 52 19 H 1S 0.03723 0.04258 0.00413 0.12500 -0.16281 53 20 H 1S -0.03515 0.04434 0.00412 0.12499 -0.16280 54 21 H 1S -0.03389 0.05873 0.06596 0.05623 0.17741 55 22 O 1S -0.48931 0.45695 -0.22674 -0.20985 -0.03764 56 1PX -0.00496 0.00748 0.00847 -0.01061 0.05360 57 1PY 0.23847 -0.23627 0.07826 -0.00431 -0.01006 58 1PZ 0.00517 -0.00470 0.00184 0.00407 -0.03547 59 23 O 1S 0.51090 0.43280 -0.22656 -0.20984 -0.03779 60 1PX 0.00547 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-- 0.14090 0.15173 0.16055 0.16684 0.17069 1 1 C 1S -0.00002 -0.00008 0.03788 -0.21682 -0.00001 2 1PX -0.00001 -0.00012 -0.00401 0.12453 0.00003 3 1PY -0.01635 -0.12184 -0.00001 -0.00014 0.01269 4 1PZ 0.00002 0.00009 -0.03582 0.34180 0.00006 5 2 H 1S 0.00001 -0.00004 -0.01724 0.23471 0.00003 6 3 H 1S 0.00000 -0.00003 0.00395 -0.21604 -0.00005 7 4 C 1S 0.00217 0.08697 -0.05665 0.37487 0.01717 8 1PX 0.01164 0.23728 -0.00105 0.14297 -0.01239 9 1PY -0.01853 0.06194 -0.00706 0.18613 0.00488 10 1PZ -0.00771 -0.22084 0.00403 -0.07911 -0.00427 11 5 H 1S -0.00471 0.11185 0.03266 -0.10207 -0.01642 12 6 C 1S -0.00833 0.07727 0.02039 -0.19060 -0.00301 13 1PX 0.01351 0.21555 -0.02773 0.24027 0.00122 14 1PY 0.00174 0.53793 -0.01244 0.10345 0.00422 15 1PZ 0.00112 -0.13112 0.01510 -0.18249 -0.00229 16 7 H 1S -0.00062 0.06039 0.00235 -0.03041 0.00455 17 8 C 1S -0.00213 -0.08682 -0.05662 0.37478 -0.01708 18 1PX -0.01163 -0.23730 -0.00106 0.14269 0.01240 19 1PY -0.01854 0.06185 0.00703 -0.18616 0.00484 20 1PZ 0.00772 0.22096 0.00405 -0.07930 0.00427 21 9 H 1S 0.00470 -0.11189 0.03264 -0.10203 0.01635 22 10 C 1S 0.00831 -0.07730 0.02037 -0.19032 0.00298 23 1PX -0.01348 -0.21511 -0.02773 0.24016 -0.00118 24 1PY 0.00173 0.53799 0.01248 -0.10379 0.00420 25 1PZ -0.00114 0.13148 0.01510 -0.18255 0.00226 26 11 H 1S 0.00062 -0.06032 0.00237 -0.03049 -0.00454 27 12 C 1S 0.10733 0.00685 0.07561 0.01974 -0.25101 28 1PX 0.07775 -0.01866 -0.03837 -0.01509 0.02869 29 1PY 0.32209 -0.00680 -0.01093 -0.00989 -0.41172 30 1PZ -0.01852 -0.00973 0.01216 -0.02837 -0.05224 31 13 C 1S -0.18483 -0.00287 0.19728 0.02212 -0.01709 32 1PX 0.15536 -0.00324 -0.01201 -0.00257 0.01418 33 1PY 0.32841 -0.00283 -0.49087 -0.05017 0.03141 34 1PZ -0.10398 0.01537 0.01370 0.01144 -0.00071 35 14 C 1S 0.18398 -0.00252 0.08725 0.00728 0.26034 36 1PX 0.08673 -0.00465 0.00390 -0.00762 0.05499 37 1PY 0.17328 -0.00109 -0.02780 -0.00322 0.42138 38 1PZ -0.04940 -0.00109 -0.00327 -0.00175 -0.03678 39 15 C 1S -0.18407 0.00253 0.08710 0.00734 -0.26029 40 1PX -0.08672 0.00464 0.00381 -0.00761 -0.05472 41 1PY 0.17331 -0.00109 0.02792 0.00311 0.42143 42 1PZ 0.04947 0.00109 -0.00322 -0.00175 0.03684 43 16 C 1S 0.18453 0.00286 0.19736 0.02210 0.01720 44 1PX -0.15531 0.00323 -0.01183 -0.00257 -0.01421 45 1PY 0.32799 -0.00283 0.49101 0.05015 0.03175 46 1PZ 0.10421 -0.01535 0.01393 0.01143 0.00073 47 17 C 1S -0.10734 -0.00683 0.07520 0.01964 0.25112 48 1PX -0.07771 0.01862 -0.03845 -0.01502 -0.02889 49 1PY 0.32217 -0.00679 0.01174 0.01005 -0.41166 50 1PZ 0.01862 0.00971 0.01214 -0.02828 0.05225 51 18 H 1S 0.04134 -0.00917 -0.05862 -0.03661 -0.06093 52 19 H 1S 0.05029 -0.00207 -0.10304 -0.01603 0.08124 53 20 H 1S -0.05029 0.00206 -0.10309 -0.01601 -0.08130 54 21 H 1S -0.04117 0.00914 -0.05868 -0.03658 0.06083 55 22 O 1S -0.13960 0.00096 -0.18493 -0.01832 -0.01275 56 1PX 0.03819 0.00057 -0.00850 0.00368 0.02196 57 1PY 0.31763 -0.00011 0.38485 0.03917 0.02774 58 1PZ -0.02208 0.00593 0.00824 -0.00098 -0.01012 59 23 O 1S 0.13980 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0.04636 0.04235 55 22 O 1S 0.00379 0.00727 -0.03638 -0.11771 0.00188 56 1PX 0.00080 0.00332 0.02063 -0.00361 -0.01486 57 1PY -0.00926 -0.01013 0.07516 0.22060 0.00953 58 1PZ -0.00040 -0.00060 -0.00648 0.00642 0.00966 59 23 O 1S 0.00381 -0.00725 -0.04120 0.11599 -0.00187 60 1PX 0.00081 -0.00331 0.02040 0.00461 0.01490 61 1PY 0.00928 -0.01009 -0.08419 0.21708 0.00953 62 1PZ -0.00040 0.00061 -0.00622 -0.00661 -0.00969 56 57 58 59 60 V V V V V Eigenvalues -- 0.20122 0.20206 0.20589 0.20947 0.21047 1 1 C 1S 0.34161 -0.28519 0.00192 -0.00021 -0.00062 2 1PX -0.00316 0.21183 0.02847 0.00013 0.00003 3 1PY 0.00000 0.00002 -0.00006 0.03240 0.08328 4 1PZ 0.17530 -0.26826 0.02909 0.00009 -0.00018 5 2 H 1S -0.26575 0.42888 0.01113 0.00018 0.00042 6 3 H 1S -0.32630 0.25675 -0.03193 0.00003 0.00050 7 4 C 1S 0.09220 0.12212 0.02504 0.07085 0.20729 8 1PX -0.07446 -0.11647 -0.02127 -0.00443 -0.06399 9 1PY -0.21874 -0.28243 -0.01443 -0.06289 -0.22706 10 1PZ 0.02558 0.10640 -0.01362 0.03337 0.07906 11 5 H 1S -0.27058 -0.38088 -0.03616 -0.10246 -0.35880 12 6 C 1S 0.21478 0.03794 -0.00125 0.08605 0.23211 13 1PX 0.09817 -0.06702 0.01677 0.07910 0.16163 14 1PY -0.14269 0.00758 0.00027 -0.02426 0.04095 15 1PZ -0.08595 0.04168 0.00542 -0.08749 -0.15151 16 7 H 1S -0.33610 0.03652 -0.01310 -0.15245 -0.30818 17 8 C 1S 0.09186 0.12196 0.02516 -0.07069 -0.20758 18 1PX -0.07441 -0.11642 -0.02116 0.00420 0.06390 19 1PY 0.21858 0.28232 0.01457 -0.06305 -0.22791 20 1PZ 0.02561 0.10646 -0.01341 -0.03346 -0.07886 21 9 H 1S -0.27017 -0.38066 -0.03628 0.10241 0.35966 22 10 C 1S 0.21479 0.03809 -0.00103 -0.08601 -0.23160 23 1PX 0.09807 -0.06697 0.01696 -0.07887 -0.16133 24 1PY 0.14265 -0.00747 -0.00003 -0.02416 0.04151 25 1PZ -0.08566 0.04170 0.00506 0.08749 0.15118 26 11 H 1S -0.33591 0.03633 -0.01358 0.15218 0.30728 27 12 C 1S 0.01363 0.01494 -0.28835 0.28240 -0.09142 28 1PX 0.00139 0.00918 -0.10426 0.18075 -0.08323 29 1PY -0.00175 -0.00842 0.22246 -0.03660 0.03963 30 1PZ 0.00133 -0.01580 0.18070 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0.17700 0.28453 -0.09800 51 18 H 1S -0.00670 -0.02779 0.46778 -0.47809 0.18603 52 19 H 1S 0.05167 -0.01582 -0.19326 -0.02742 0.01083 53 20 H 1S 0.05189 -0.01576 -0.19405 0.02571 -0.01043 54 21 H 1S -0.00661 -0.02771 0.46177 0.48363 -0.18765 55 22 O 1S -0.00411 -0.00393 -0.00580 0.00209 0.00730 56 1PX 0.00766 0.00797 -0.03840 -0.00871 -0.00329 57 1PY 0.01108 0.01073 0.01258 -0.01543 -0.01274 58 1PZ -0.00142 0.00545 0.03103 0.01268 -0.00782 59 23 O 1S -0.00414 -0.00395 -0.00579 -0.00218 -0.00726 60 1PX 0.00766 0.00797 -0.03846 0.00828 0.00339 61 1PY -0.01115 -0.01078 -0.01239 -0.01560 -0.01266 62 1PZ -0.00142 0.00544 0.03117 -0.01235 0.00772 61 62 V V Eigenvalues -- 0.21273 0.21316 1 1 C 1S 0.32394 0.00152 2 1PX -0.07833 -0.00025 3 1PY 0.00002 0.02972 4 1PZ 0.07429 0.00031 5 2 H 1S -0.27294 -0.00118 6 3 H 1S -0.19934 -0.00095 7 4 C 1S 0.08456 -0.01630 8 1PX 0.07063 0.11605 9 1PY -0.21364 0.27674 10 1PZ -0.07830 -0.09129 11 5 H 1S -0.20218 0.27193 12 6 C 1S -0.23692 -0.04286 13 1PX 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0.95167 9 1PY 1.03477 10 1PZ 0.92461 11 5 H 1S 0.84481 12 6 C 1S 1.11771 13 1PX 1.00217 14 1PY 1.00997 15 1PZ 1.04200 16 7 H 1S 0.84193 17 8 C 1S 1.13911 18 1PX 0.95153 19 1PY 1.03473 20 1PZ 0.92455 21 9 H 1S 0.84481 22 10 C 1S 1.11769 23 1PX 1.00234 24 1PY 1.00996 25 1PZ 1.04208 26 11 H 1S 0.84191 27 12 C 1S 1.13511 28 1PX 1.04126 29 1PY 1.01061 30 1PZ 1.08450 31 13 C 1S 1.10410 32 1PX 0.82485 33 1PY 0.83490 34 1PZ 0.71526 35 14 C 1S 1.14335 36 1PX 1.06553 37 1PY 1.02461 38 1PZ 1.00746 39 15 C 1S 1.14337 40 1PX 1.06548 41 1PY 1.02463 42 1PZ 1.00736 43 16 C 1S 1.10405 44 1PX 0.82481 45 1PY 0.83488 46 1PZ 0.71530 47 17 C 1S 1.13509 48 1PX 1.04159 49 1PY 1.01061 50 1PZ 1.08473 51 18 H 1S 0.82051 52 19 H 1S 0.81719 53 20 H 1S 0.81720 54 21 H 1S 0.82046 55 22 O 1S 1.85484 56 1PX 1.76885 57 1PY 1.29609 58 1PZ 1.55182 59 23 O 1S 1.85483 60 1PX 1.76885 61 1PY 1.29610 62 1PZ 1.55173 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.322919 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.835784 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.821931 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.050166 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.844814 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.171850 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 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0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 3.479105 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.240950 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.240851 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.479053 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.272012 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.820506 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.817191 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.817199 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.820463 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.471586 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.471512 Mulliken charges: 1 1 C -0.322919 2 H 0.164216 3 H 0.178069 4 C -0.050166 5 H 0.155186 6 C -0.171850 7 H 0.158067 8 C -0.049916 9 H 0.155187 10 C -0.172060 11 H 0.158092 12 C -0.271478 13 C 0.520895 14 C -0.240950 15 C -0.240851 16 C 0.520947 17 C -0.272012 18 H 0.179494 19 H 0.182809 20 H 0.182801 21 H 0.179537 22 O -0.471586 23 O -0.471512 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.019366 4 C 0.105020 6 C -0.013783 8 C 0.105270 10 C -0.013968 12 C -0.091984 13 C 0.520895 14 C -0.058141 15 C -0.058050 16 C 0.520947 17 C -0.092475 22 O -0.471586 23 O -0.471512 APT charges: 1 1 C -0.386500 2 H 0.152681 3 H 0.196735 4 C -0.167231 5 H 0.145370 6 C -0.185545 7 H 0.204118 8 C -0.165997 9 H 0.145206 10 C -0.186041 11 H 0.204107 12 C -0.361201 13 C 1.239324 14 C -0.426097 15 C -0.425868 16 C 1.240038 17 C -0.363295 18 H 0.137843 19 H 0.204556 20 H 0.204532 21 H 0.137973 22 O -0.772470 23 O -0.772293 Sum of APT charges = -0.00006 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.037085 4 C -0.021861 6 C 0.018573 8 C -0.020790 10 C 0.018066 12 C -0.223357 13 C 1.239324 14 C -0.221540 15 C -0.221336 16 C 1.240038 17 C -0.225322 22 O -0.772470 23 O -0.772293 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.8056 Y= -0.0019 Z= 1.0916 Tot= 2.1099 N-N= 4.346467840251D+02 E-N=-7.838197262174D+02 KE=-4.140641172512D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.178540 -0.973247 2 O -1.177716 -1.014070 3 O -1.147585 -1.121080 4 O -1.076056 -1.040571 5 O -0.976907 -0.987382 6 O -0.928142 -0.924322 7 O -0.927584 -0.954785 8 O -0.888688 -0.850341 9 O -0.805738 -0.790633 10 O -0.781905 -0.736022 11 O -0.737673 -0.752779 12 O -0.701039 -0.720806 13 O -0.660244 -0.653655 14 O -0.631753 -0.569849 15 O -0.624034 -0.542941 16 O -0.617355 -0.582642 17 O -0.604489 -0.568947 18 O -0.558738 -0.552731 19 O -0.547415 -0.420045 20 O -0.542956 -0.474894 21 O -0.527866 -0.446571 22 O -0.509772 -0.470154 23 O -0.507671 -0.429578 24 O -0.502585 -0.484950 25 O -0.500083 -0.478133 26 O -0.493368 -0.485033 27 O -0.480058 -0.474113 28 O -0.444436 -0.466130 29 O -0.420231 -0.388626 30 O -0.395016 -0.263746 31 O -0.377733 -0.302383 32 O -0.362129 -0.392610 33 O -0.349683 -0.389439 34 V -0.060572 -0.289641 35 V -0.012145 -0.306996 36 V -0.005643 -0.297361 37 V 0.024032 -0.227884 38 V 0.046438 -0.257767 39 V 0.070102 -0.242706 40 V 0.090782 -0.245570 41 V 0.108209 -0.239092 42 V 0.114045 -0.226671 43 V 0.118654 -0.206575 44 V 0.129690 -0.226549 45 V 0.135994 -0.179044 46 V 0.140904 -0.129277 47 V 0.151730 -0.187368 48 V 0.160551 -0.069400 49 V 0.166844 -0.242138 50 V 0.170692 -0.197340 51 V 0.181443 -0.266750 52 V 0.182980 -0.265756 53 V 0.192465 -0.262771 54 V 0.192632 -0.132396 55 V 0.199833 -0.261524 56 V 0.201217 -0.272657 57 V 0.202061 -0.268070 58 V 0.205894 -0.266937 59 V 0.209473 -0.273595 60 V 0.210472 -0.261065 61 V 0.212725 -0.256664 62 V 0.213159 -0.217311 Total kinetic energy from orbitals=-4.140641172512D+01 Exact polarizability: 117.003 -0.011 145.820 -4.413 0.009 58.428 Approx polarizability: 84.449 -0.002 130.766 -5.947 0.015 44.233 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 --- -815.7876 -1.9394 -0.7561 -0.4907 -0.0149 1.9794 Low frequencies --- 2.6725 58.3586 77.7145 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 49.4472580 39.5022565 89.8348854 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 -- -815.7876 58.3585 77.7145 Red. masses -- 9.6533 6.5253 4.0331 Frc consts -- 3.7851 0.0131 0.0144 IR Inten -- 103.3092 13.0696 1.9001 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.03 -0.02 0.00 0.04 0.00 0.21 0.00 2 1 -0.02 0.00 -0.15 -0.02 0.00 0.04 0.00 0.28 0.00 3 1 -0.11 0.00 0.07 -0.02 0.00 0.04 0.00 0.37 0.00 4 6 0.36 -0.05 0.23 -0.01 0.00 0.04 -0.02 0.05 0.21 5 1 -0.01 0.00 0.02 -0.01 0.00 0.04 -0.11 0.10 0.33 6 6 -0.07 -0.12 0.06 0.00 0.00 0.06 -0.02 -0.12 0.12 7 1 -0.09 0.03 -0.12 0.01 0.00 0.07 -0.05 -0.24 0.22 8 6 0.36 0.05 0.23 -0.01 0.00 0.04 0.02 0.05 -0.21 9 1 -0.01 0.00 0.02 -0.01 0.00 0.04 0.11 0.10 -0.33 10 6 -0.07 0.12 0.06 0.00 0.00 0.06 0.02 -0.12 -0.12 11 1 -0.09 -0.03 -0.12 0.01 0.00 0.07 0.05 -0.24 -0.22 12 6 -0.28 0.14 -0.29 0.02 0.00 0.00 0.00 0.03 -0.01 13 6 -0.02 0.00 0.00 0.00 0.00 -0.04 0.01 -0.01 -0.06 14 6 -0.01 0.00 0.01 0.17 0.00 0.25 0.01 -0.05 -0.02 15 6 -0.01 0.00 0.01 0.17 0.00 0.25 -0.01 -0.05 0.02 16 6 -0.02 0.00 0.00 0.00 0.00 -0.04 -0.01 -0.01 0.06 17 6 -0.28 -0.14 -0.29 0.02 0.00 0.00 0.00 0.03 0.01 18 1 0.18 -0.06 0.15 0.04 0.00 0.01 0.08 0.04 0.04 19 1 -0.01 0.00 0.02 0.28 0.00 0.45 0.02 -0.08 -0.04 20 1 -0.01 0.00 0.02 0.28 0.00 0.45 -0.02 -0.08 0.04 21 1 0.18 0.06 0.15 0.04 0.00 0.01 -0.08 0.04 -0.04 22 8 0.01 -0.01 0.00 -0.15 0.00 -0.30 -0.01 -0.01 0.15 23 8 0.01 0.01 0.00 -0.15 0.00 -0.30 0.01 -0.01 -0.15 4 5 6 A A A Frequencies -- 110.4590 142.2646 158.4295 Red. masses -- 7.7078 5.3800 6.0609 Frc consts -- 0.0554 0.0642 0.0896 IR Inten -- 5.5490 5.0446 0.7550 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.19 0.00 0.00 -0.03 0.00 -0.26 0.00 -0.06 2 1 0.00 0.36 0.00 0.00 -0.24 0.00 -0.27 0.00 -0.10 3 1 0.00 -0.06 0.00 0.00 0.20 0.00 -0.31 0.00 -0.02 4 6 -0.23 0.19 -0.15 0.25 -0.01 0.10 -0.19 0.00 -0.03 5 1 -0.13 0.19 -0.03 0.32 -0.02 0.07 -0.19 0.00 -0.04 6 6 -0.10 0.13 -0.06 0.14 0.14 0.05 -0.12 0.00 0.06 7 1 -0.17 0.09 -0.09 0.25 0.23 0.08 -0.07 0.00 0.12 8 6 0.23 0.19 0.15 -0.25 -0.01 -0.10 -0.19 0.00 -0.03 9 1 0.13 0.19 0.03 -0.32 -0.02 -0.07 -0.19 0.00 -0.04 10 6 0.10 0.13 0.06 -0.14 0.14 -0.05 -0.12 0.00 0.06 11 1 0.17 0.09 0.09 -0.25 0.23 -0.08 -0.07 0.00 0.12 12 6 0.08 -0.15 0.13 -0.04 -0.10 0.00 -0.02 0.00 -0.19 13 6 -0.07 -0.10 0.05 -0.06 -0.03 -0.01 0.09 -0.01 -0.03 14 6 -0.02 -0.05 0.04 -0.01 0.03 0.02 0.17 0.00 0.10 15 6 0.02 -0.05 -0.04 0.02 0.03 -0.02 0.17 0.00 0.10 16 6 0.07 -0.10 -0.05 0.06 -0.03 0.01 0.09 0.01 -0.03 17 6 -0.08 -0.15 -0.13 0.04 -0.10 0.00 -0.02 0.00 -0.19 18 1 -0.03 -0.20 0.07 0.04 -0.15 0.10 -0.04 0.00 -0.19 19 1 -0.03 0.00 0.07 -0.03 0.07 0.03 0.23 0.00 0.21 20 1 0.03 0.00 -0.07 0.03 0.07 -0.03 0.23 0.00 0.21 21 1 0.03 -0.20 -0.07 -0.04 -0.15 -0.10 -0.04 0.00 -0.19 22 8 0.19 -0.10 0.11 0.21 -0.03 0.07 0.18 0.01 0.09 23 8 -0.19 -0.10 -0.11 -0.21 -0.03 -0.07 0.18 -0.01 0.09 7 8 9 A A A Frequencies -- 252.7803 254.4921 398.9678 Red. masses -- 3.8096 3.6352 10.5363 Frc consts -- 0.1434 0.1387 0.9881 IR Inten -- 1.8012 0.0366 40.5505 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.00 -0.18 0.00 -0.04 0.00 0.03 0.00 0.05 2 1 -0.13 0.00 -0.29 0.00 -0.04 0.00 0.02 0.00 0.04 3 1 -0.22 0.00 -0.10 0.00 -0.04 0.00 0.02 0.00 0.05 4 6 0.03 0.00 -0.12 0.01 -0.04 0.00 0.01 0.00 0.05 5 1 0.00 0.00 -0.18 0.02 -0.04 0.00 0.03 0.00 0.09 6 6 0.22 0.00 0.13 0.00 -0.03 0.00 -0.04 0.00 -0.02 7 1 0.39 0.00 0.32 0.01 -0.03 0.00 -0.09 0.00 -0.08 8 6 0.03 0.00 -0.12 -0.01 -0.04 0.00 0.01 0.00 0.05 9 1 0.00 0.00 -0.18 -0.02 -0.04 0.01 0.03 0.00 0.09 10 6 0.22 0.00 0.13 -0.01 -0.03 0.00 -0.04 0.00 -0.02 11 1 0.39 0.00 0.32 -0.01 -0.03 0.00 -0.09 0.00 -0.08 12 6 -0.04 0.00 -0.05 0.02 0.03 0.03 0.14 -0.03 -0.13 13 6 -0.05 0.02 0.01 0.08 0.03 0.12 0.13 -0.05 -0.12 14 6 -0.03 0.00 0.05 0.15 0.01 0.24 0.23 0.02 -0.12 15 6 -0.04 0.00 0.05 -0.15 0.01 -0.24 0.23 -0.02 -0.12 16 6 -0.05 -0.02 0.01 -0.08 0.03 -0.12 0.13 0.05 -0.12 17 6 -0.04 0.00 -0.05 -0.02 0.03 -0.03 0.14 0.03 -0.13 18 1 -0.05 -0.01 -0.03 0.00 0.01 0.03 0.18 0.02 -0.13 19 1 -0.01 -0.01 0.09 0.32 0.00 0.52 0.25 0.02 -0.05 20 1 -0.01 0.01 0.08 -0.32 0.01 -0.52 0.25 -0.02 -0.05 21 1 -0.05 0.01 -0.03 0.00 0.01 -0.03 0.18 -0.02 -0.13 22 8 -0.07 -0.02 0.06 0.00 0.02 0.09 -0.39 0.03 0.25 23 8 -0.07 0.02 0.06 0.00 0.02 -0.09 -0.39 -0.03 0.25 10 11 12 A A A Frequencies -- 423.1404 435.4641 444.3377 Red. masses -- 7.2830 4.0218 2.4163 Frc consts -- 0.7683 0.4493 0.2811 IR Inten -- 1.3483 4.2146 1.5572 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 0.00 -0.10 0.00 -0.07 0.00 0.20 0.00 0.10 2 1 -0.22 0.00 -0.35 0.00 -0.03 0.00 0.32 0.00 0.47 3 1 -0.41 0.00 0.06 0.00 -0.15 0.00 0.61 0.00 -0.15 4 6 0.05 -0.01 -0.01 -0.02 -0.04 -0.05 -0.07 0.01 -0.03 5 1 0.11 -0.01 0.03 0.06 -0.06 -0.01 -0.15 0.01 -0.10 6 6 0.02 0.00 -0.03 0.10 -0.03 0.10 0.03 0.00 0.08 7 1 0.03 0.00 -0.02 0.28 -0.03 0.29 0.09 0.00 0.15 8 6 0.05 0.01 -0.01 0.02 -0.04 0.05 -0.07 -0.01 -0.04 9 1 0.11 0.01 0.03 -0.06 -0.06 0.01 -0.15 -0.01 -0.10 10 6 0.02 0.00 -0.03 -0.10 -0.03 -0.10 0.03 0.00 0.08 11 1 0.03 0.00 -0.02 -0.28 -0.03 -0.29 0.09 0.00 0.15 12 6 -0.12 -0.01 0.15 0.18 -0.03 0.21 -0.09 0.00 -0.06 13 6 0.02 -0.29 0.08 0.03 0.04 0.08 -0.05 -0.06 -0.05 14 6 0.12 -0.02 -0.08 -0.04 0.06 -0.08 0.02 0.00 -0.02 15 6 0.12 0.02 -0.08 0.04 0.06 0.08 0.02 0.00 -0.02 16 6 0.02 0.28 0.08 -0.03 0.04 -0.08 -0.05 0.06 -0.05 17 6 -0.12 0.01 0.15 -0.18 -0.03 -0.21 -0.09 0.00 -0.06 18 1 -0.09 0.13 0.06 0.20 -0.11 0.26 -0.06 0.03 -0.06 19 1 -0.03 0.13 -0.12 -0.13 0.07 -0.21 0.05 0.03 0.08 20 1 -0.03 -0.13 -0.12 0.13 0.07 0.21 0.05 -0.03 0.08 21 1 -0.09 -0.13 0.06 -0.20 -0.11 -0.26 -0.06 -0.03 -0.06 22 8 0.01 0.30 -0.03 -0.06 0.04 0.06 0.02 0.07 0.01 23 8 0.00 -0.30 -0.03 0.06 0.04 -0.06 0.02 -0.07 0.01 13 14 15 A A A Frequencies -- 468.9912 508.7577 563.1765 Red. masses -- 4.9483 2.4648 2.6734 Frc consts -- 0.6413 0.3759 0.4996 IR Inten -- 1.1844 0.8472 0.8354 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 0.02 0.00 -0.02 2 1 0.00 0.05 0.00 0.00 0.09 0.00 0.08 0.00 0.15 3 1 0.00 -0.09 0.00 0.00 -0.20 0.00 0.18 0.00 -0.12 4 6 -0.04 0.00 -0.04 -0.07 0.03 -0.08 -0.04 -0.02 -0.03 5 1 -0.04 0.00 -0.02 -0.14 0.02 -0.15 -0.08 -0.01 -0.06 6 6 0.04 -0.01 0.06 0.10 0.02 0.14 -0.02 -0.01 0.03 7 1 0.13 -0.03 0.17 0.35 -0.01 0.44 0.03 0.01 0.07 8 6 0.04 0.00 0.04 0.07 0.03 0.08 -0.04 0.02 -0.03 9 1 0.04 0.00 0.02 0.14 0.02 0.15 -0.08 0.01 -0.06 10 6 -0.04 -0.01 -0.06 -0.10 0.02 -0.14 -0.02 0.01 0.03 11 1 -0.13 -0.03 -0.17 -0.34 -0.01 -0.44 0.03 -0.01 0.07 12 6 0.17 0.01 -0.09 -0.09 0.02 -0.06 -0.02 0.01 -0.06 13 6 0.18 0.00 -0.12 -0.07 -0.01 -0.02 0.14 0.02 0.20 14 6 0.17 -0.01 -0.08 -0.02 -0.03 0.06 0.02 0.00 0.00 15 6 -0.17 -0.01 0.08 0.02 -0.03 -0.06 0.02 0.00 0.00 16 6 -0.18 0.00 0.12 0.07 -0.01 0.02 0.14 -0.02 0.20 17 6 -0.17 0.01 0.09 0.09 0.02 0.06 -0.02 -0.01 -0.06 18 1 0.25 0.21 -0.17 -0.14 0.04 -0.11 -0.15 -0.01 -0.13 19 1 0.29 -0.22 -0.11 0.00 0.02 0.14 -0.27 -0.01 -0.51 20 1 -0.29 -0.22 0.11 0.00 0.02 -0.14 -0.27 0.01 -0.51 21 1 -0.25 0.21 0.17 0.14 0.04 0.11 -0.15 0.01 -0.13 22 8 0.16 0.01 -0.11 -0.01 -0.02 -0.01 -0.05 -0.02 -0.05 23 8 -0.16 0.01 0.11 0.01 -0.02 0.01 -0.05 0.02 -0.05 16 17 18 A A A Frequencies -- 598.3668 718.4357 727.3071 Red. masses -- 6.8786 4.4127 4.3693 Frc consts -- 1.4511 1.3419 1.3617 IR Inten -- 0.0701 0.3330 0.0019 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.00 -0.09 0.00 0.30 0.00 0.00 0.00 2 1 0.00 0.06 0.00 -0.17 0.00 0.08 0.00 0.06 0.00 3 1 0.00 -0.02 0.00 -0.34 0.00 0.43 0.00 -0.04 0.00 4 6 -0.02 0.01 -0.01 0.01 0.27 0.01 -0.01 0.01 -0.01 5 1 0.01 0.01 0.05 0.07 0.23 -0.06 -0.03 0.01 -0.05 6 6 -0.01 0.02 0.01 0.13 0.04 -0.09 0.00 0.00 0.02 7 1 0.00 0.01 0.03 -0.03 -0.16 -0.05 0.03 -0.01 0.07 8 6 0.02 0.01 0.01 0.01 -0.27 0.01 0.01 0.01 0.01 9 1 -0.01 0.01 -0.05 0.07 -0.23 -0.06 0.03 0.00 0.05 10 6 0.01 0.02 -0.01 0.13 -0.04 -0.09 0.00 0.00 -0.02 11 1 0.00 0.01 -0.03 -0.03 0.16 -0.04 -0.03 -0.01 -0.07 12 6 0.05 -0.29 -0.16 -0.04 -0.01 -0.08 -0.11 0.06 -0.07 13 6 -0.05 -0.02 -0.10 0.00 -0.01 0.02 0.16 -0.07 0.23 14 6 0.13 0.29 -0.03 -0.01 0.00 0.02 0.05 0.11 -0.10 15 6 -0.13 0.29 0.03 -0.01 0.00 0.02 -0.05 0.11 0.10 16 6 0.05 -0.02 0.10 0.00 0.01 0.02 -0.16 -0.07 -0.23 17 6 -0.05 -0.29 0.16 -0.04 0.01 -0.08 0.11 0.06 0.07 18 1 0.02 -0.27 -0.17 -0.18 0.00 -0.18 -0.27 0.09 -0.19 19 1 0.17 0.32 0.09 -0.08 0.00 -0.11 -0.15 0.11 -0.43 20 1 -0.17 0.32 -0.09 -0.09 0.00 -0.11 0.15 0.11 0.43 21 1 -0.02 -0.27 0.17 -0.18 0.00 -0.18 0.27 0.09 0.19 22 8 -0.15 -0.03 0.06 0.00 0.01 -0.01 0.03 -0.10 0.06 23 8 0.15 -0.03 -0.06 0.00 -0.01 -0.01 -0.03 -0.10 -0.06 19 20 21 A A A Frequencies -- 750.0086 765.6171 843.6307 Red. masses -- 6.2617 5.4609 1.1548 Frc consts -- 2.0753 1.8860 0.4843 IR Inten -- 0.3748 2.7991 105.9912 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.19 0.00 0.00 -0.05 0.00 -0.03 0.00 -0.02 2 1 0.00 0.12 0.00 0.00 -0.07 0.00 0.03 0.00 0.15 3 1 0.00 -0.16 0.00 0.00 0.02 0.00 0.14 0.00 -0.10 4 6 -0.13 -0.16 0.15 -0.01 -0.02 0.03 0.00 0.00 0.03 5 1 0.16 -0.25 0.01 -0.03 -0.04 -0.07 0.32 0.00 0.32 6 6 -0.23 0.26 0.19 -0.03 0.03 0.02 -0.03 0.01 -0.06 7 1 -0.28 0.13 0.23 -0.06 0.02 -0.01 0.31 -0.05 0.40 8 6 0.13 -0.16 -0.15 0.01 -0.02 -0.03 0.00 0.00 0.03 9 1 -0.16 -0.25 -0.01 0.03 -0.04 0.07 0.32 0.00 0.32 10 6 0.23 0.26 -0.19 0.03 0.03 -0.02 -0.03 -0.01 -0.06 11 1 0.28 0.13 -0.23 0.06 0.02 0.01 0.31 0.05 0.40 12 6 0.01 -0.02 -0.03 -0.03 0.20 0.18 0.00 -0.01 -0.02 13 6 0.01 0.03 0.02 -0.08 -0.14 -0.14 0.00 0.00 -0.01 14 6 -0.01 -0.03 0.00 0.10 0.16 -0.03 -0.01 0.00 0.01 15 6 0.01 -0.03 0.00 -0.10 0.16 0.03 -0.01 0.00 0.01 16 6 -0.01 0.03 -0.02 0.08 -0.14 0.14 0.00 0.00 -0.01 17 6 -0.01 -0.02 0.03 0.03 0.20 -0.18 0.00 0.01 -0.02 18 1 0.03 -0.03 0.00 0.19 0.25 0.26 -0.02 -0.01 -0.03 19 1 -0.02 -0.05 -0.03 0.17 0.23 0.21 -0.02 -0.01 -0.02 20 1 0.02 -0.05 0.03 -0.17 0.23 -0.21 -0.02 0.01 -0.02 21 1 -0.03 -0.03 0.00 -0.19 0.25 -0.26 -0.02 0.01 -0.03 22 8 0.00 0.03 0.00 -0.01 -0.18 -0.04 0.00 0.00 0.00 23 8 0.00 0.03 0.00 0.01 -0.18 0.04 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 866.9032 870.6892 892.9904 Red. masses -- 2.1639 1.5598 1.1417 Frc consts -- 0.9581 0.6967 0.5364 IR Inten -- 54.1865 0.4435 21.7654 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.01 0.08 0.00 0.01 -0.02 -0.02 -0.01 2 1 0.00 0.00 -0.08 -0.02 0.00 -0.24 0.01 -0.15 0.06 3 1 -0.03 0.00 0.02 -0.17 0.00 0.14 0.06 0.23 -0.05 4 6 -0.01 -0.02 0.00 0.00 -0.05 0.02 0.02 0.02 0.03 5 1 0.03 -0.01 0.06 0.14 -0.05 0.15 -0.42 0.02 -0.42 6 6 0.01 0.01 0.01 0.00 0.01 0.03 0.01 0.01 0.03 7 1 -0.08 0.02 -0.10 -0.07 0.05 -0.10 -0.14 -0.01 -0.12 8 6 -0.01 0.02 0.00 0.00 0.05 0.02 -0.01 0.01 -0.03 9 1 0.03 0.01 0.06 0.14 0.05 0.15 0.45 0.01 0.45 10 6 0.01 -0.01 0.01 0.00 -0.01 0.03 0.00 0.01 -0.03 11 1 -0.08 -0.02 -0.10 -0.07 -0.05 -0.10 0.08 0.00 0.05 12 6 0.09 -0.03 -0.07 0.05 -0.03 -0.06 -0.02 -0.03 0.01 13 6 -0.05 -0.05 -0.07 0.02 -0.02 0.02 0.01 0.01 0.01 14 6 -0.05 -0.01 0.14 -0.09 -0.01 0.00 0.02 -0.01 -0.01 15 6 -0.05 0.01 0.14 -0.09 0.01 0.00 -0.04 -0.01 0.01 16 6 -0.05 0.05 -0.07 0.02 0.02 0.02 0.00 0.02 0.00 17 6 0.09 0.03 -0.07 0.05 0.03 -0.06 0.03 -0.03 -0.02 18 1 0.23 -0.08 0.07 -0.37 0.05 -0.39 0.09 -0.13 0.15 19 1 -0.37 -0.05 -0.47 0.08 -0.04 0.23 0.06 -0.07 -0.02 20 1 -0.37 0.05 -0.47 0.08 0.04 0.23 -0.03 -0.06 0.08 21 1 0.23 0.08 0.07 -0.37 -0.05 -0.39 -0.05 -0.11 -0.13 22 8 0.01 0.07 0.02 0.00 0.04 -0.01 0.00 0.02 0.00 23 8 0.01 -0.07 0.02 0.00 -0.04 -0.01 0.00 0.01 0.00 25 26 27 A A A Frequencies -- 893.2481 913.8879 931.3779 Red. masses -- 1.5727 1.5827 2.1055 Frc consts -- 0.7393 0.7788 1.0761 IR Inten -- 16.6810 21.9759 14.8549 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.00 0.05 0.04 0.00 0.04 0.00 -0.01 0.00 2 1 -0.06 -0.03 -0.45 -0.03 0.00 -0.13 0.00 -0.17 0.00 3 1 -0.40 0.04 0.34 -0.14 0.00 0.13 0.00 0.27 0.00 4 6 0.00 -0.04 0.00 0.00 0.01 -0.01 0.01 0.00 0.02 5 1 -0.21 -0.03 -0.18 -0.28 0.02 -0.27 -0.16 0.00 -0.16 6 6 -0.04 0.00 -0.01 -0.05 -0.02 -0.04 0.02 0.00 0.03 7 1 0.19 0.02 0.22 0.21 -0.03 0.26 -0.12 -0.01 -0.12 8 6 -0.01 0.04 -0.01 0.00 -0.01 -0.01 -0.01 0.00 -0.02 9 1 -0.05 0.03 -0.01 -0.28 -0.02 -0.27 0.16 0.00 0.16 10 6 -0.04 0.00 -0.02 -0.05 0.02 -0.04 -0.02 0.00 -0.03 11 1 0.23 -0.02 0.25 0.21 0.02 0.26 0.12 -0.01 0.12 12 6 -0.05 0.00 0.04 0.06 0.01 -0.04 0.13 0.02 -0.07 13 6 -0.02 0.02 -0.04 0.04 -0.03 0.05 0.02 -0.04 0.01 14 6 0.07 0.00 0.01 -0.08 -0.01 0.00 -0.12 0.03 0.07 15 6 0.06 -0.01 0.01 -0.08 0.01 0.00 0.12 0.03 -0.07 16 6 -0.03 -0.02 -0.04 0.04 0.03 0.05 -0.02 -0.04 -0.01 17 6 -0.04 -0.01 0.03 0.06 -0.01 -0.04 -0.13 0.02 0.07 18 1 -0.13 0.06 -0.07 0.27 -0.11 0.18 0.12 0.30 -0.25 19 1 -0.08 0.01 -0.23 0.09 -0.04 0.24 -0.26 0.27 0.10 20 1 -0.10 -0.04 -0.21 0.09 0.04 0.24 0.26 0.27 -0.10 21 1 -0.16 -0.10 -0.12 0.27 0.11 0.18 -0.12 0.30 0.25 22 8 0.01 -0.03 0.01 -0.01 0.04 -0.01 0.00 -0.04 0.00 23 8 0.01 0.03 0.01 -0.01 -0.04 -0.01 0.00 -0.04 0.00 28 29 30 A A A Frequencies -- 960.6527 987.2908 999.5649 Red. masses -- 1.4804 1.2932 1.3815 Frc consts -- 0.8049 0.7427 0.8132 IR Inten -- 1.8993 0.2843 0.1061 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 2 1 0.00 0.21 0.00 0.00 -0.18 0.00 0.00 -0.34 0.00 3 1 0.00 -0.33 0.00 0.00 0.32 0.00 0.00 0.42 0.00 4 6 -0.01 0.00 -0.02 -0.01 -0.01 0.00 -0.02 0.00 -0.02 5 1 0.09 0.00 0.10 0.02 -0.01 0.00 0.08 -0.01 0.07 6 6 0.09 -0.01 0.11 0.01 0.00 0.02 0.01 0.00 0.03 7 1 -0.39 0.04 -0.48 -0.04 0.00 -0.03 -0.05 -0.01 -0.03 8 6 0.01 0.00 0.02 0.00 -0.01 0.00 0.02 0.00 0.01 9 1 -0.09 0.00 -0.10 -0.02 -0.01 0.00 -0.07 -0.01 -0.07 10 6 -0.09 -0.01 -0.11 -0.01 0.00 -0.02 -0.01 0.00 -0.02 11 1 0.39 0.04 0.48 0.04 0.00 0.03 0.05 -0.01 0.03 12 6 -0.02 0.00 0.00 0.02 -0.01 0.04 0.01 0.00 0.05 13 6 0.00 0.00 0.00 0.00 0.00 0.02 -0.04 0.00 -0.03 14 6 0.01 0.00 -0.01 -0.03 0.00 -0.10 0.08 -0.01 0.07 15 6 -0.01 0.00 0.01 0.03 0.00 0.10 -0.08 -0.01 -0.07 16 6 0.00 0.00 0.00 0.00 0.00 -0.02 0.04 0.00 0.03 17 6 0.02 0.00 0.00 -0.02 -0.01 -0.04 -0.02 0.00 -0.05 18 1 -0.01 -0.01 0.01 -0.35 0.04 -0.25 -0.31 0.04 -0.21 19 1 0.02 -0.02 -0.01 0.28 -0.05 0.38 -0.15 -0.06 -0.39 20 1 -0.02 -0.02 0.01 -0.28 -0.05 -0.38 0.16 -0.06 0.39 21 1 0.01 -0.01 -0.01 0.36 0.04 0.25 0.31 0.04 0.21 22 8 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.01 -0.01 23 8 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.01 0.01 31 32 33 A A A Frequencies -- 1003.4371 1035.4381 1048.0749 Red. masses -- 1.4815 1.3293 1.4319 Frc consts -- 0.8789 0.8397 0.9267 IR Inten -- 21.4933 0.0055 11.4755 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.00 -0.01 0.00 0.07 0.00 -0.05 0.00 0.13 2 1 -0.01 0.01 -0.31 0.00 0.66 0.00 -0.04 0.00 0.11 3 1 -0.21 -0.01 0.17 0.00 -0.23 0.00 -0.04 0.00 0.09 4 6 -0.07 0.02 -0.04 0.04 -0.07 0.04 0.00 -0.07 -0.05 5 1 0.21 0.05 0.37 -0.21 -0.05 -0.15 0.45 -0.23 -0.31 6 6 0.02 0.01 0.03 0.00 0.01 -0.03 -0.01 0.04 0.01 7 1 -0.11 -0.02 -0.08 0.15 0.19 -0.06 0.11 0.27 -0.10 8 6 -0.07 -0.02 -0.04 -0.04 -0.07 -0.04 0.00 0.07 -0.05 9 1 0.21 -0.05 0.37 0.21 -0.05 0.15 0.45 0.23 -0.32 10 6 0.02 -0.01 0.03 0.00 0.01 0.03 -0.01 -0.04 0.01 11 1 -0.11 0.02 -0.09 -0.15 0.19 0.06 0.12 -0.27 -0.10 12 6 -0.04 -0.01 -0.04 0.03 -0.01 0.04 -0.01 0.00 -0.02 13 6 0.00 0.01 0.05 -0.02 0.00 -0.01 -0.01 0.00 0.01 14 6 0.01 0.00 -0.03 0.01 0.00 0.01 0.01 0.00 -0.01 15 6 0.02 0.00 -0.03 -0.01 0.00 -0.01 0.01 0.00 -0.01 16 6 0.00 -0.01 0.05 0.02 0.00 0.01 -0.01 0.00 0.01 17 6 -0.04 0.01 -0.03 -0.03 -0.01 -0.04 -0.01 0.00 -0.02 18 1 0.25 -0.19 0.29 -0.24 0.07 -0.20 0.07 -0.08 0.09 19 1 0.04 0.05 0.08 -0.03 -0.01 -0.06 -0.01 0.03 0.01 20 1 0.04 -0.05 0.08 0.03 -0.01 0.06 -0.01 -0.03 0.01 21 1 0.24 0.19 0.29 0.24 0.07 0.20 0.07 0.08 0.09 22 8 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1063.0073 1093.9170 1116.8942 Red. masses -- 1.4833 1.5232 1.0234 Frc consts -- 0.9875 1.0739 0.7521 IR Inten -- 12.9135 140.0494 0.0048 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.08 0.00 0.02 0.00 0.01 0.00 0.02 0.00 2 1 0.00 0.14 0.00 0.00 0.00 -0.04 0.00 0.37 0.00 3 1 0.00 0.69 0.00 -0.04 0.00 0.04 0.00 0.27 0.00 4 6 -0.05 -0.10 -0.05 -0.02 0.01 -0.02 0.00 0.01 -0.01 5 1 0.00 -0.06 0.12 0.12 -0.02 0.01 0.40 -0.17 -0.38 6 6 0.02 0.00 0.01 0.00 0.00 0.01 0.00 -0.01 0.00 7 1 0.16 0.31 -0.17 -0.03 -0.01 -0.02 -0.11 -0.21 0.07 8 6 0.05 -0.10 0.05 -0.02 -0.01 -0.02 0.00 0.01 0.01 9 1 0.00 -0.06 -0.12 0.12 0.02 0.01 -0.40 -0.17 0.38 10 6 -0.02 0.00 -0.01 0.00 0.00 0.01 0.00 -0.01 0.00 11 1 -0.16 0.31 0.17 -0.03 0.01 -0.02 0.11 -0.21 -0.07 12 6 -0.03 0.01 -0.03 -0.06 0.03 0.03 -0.01 0.00 0.00 13 6 0.01 0.00 0.01 0.10 0.00 -0.05 0.00 0.00 -0.01 14 6 -0.01 0.00 -0.01 -0.06 -0.01 0.03 0.00 0.00 0.00 15 6 0.01 0.00 0.01 -0.06 0.01 0.03 0.00 0.00 0.00 16 6 -0.01 0.00 -0.01 0.10 0.00 -0.05 0.00 0.00 0.01 17 6 0.03 0.01 0.03 -0.06 -0.03 0.03 0.01 0.00 0.00 18 1 0.20 -0.04 0.16 0.24 0.42 -0.06 0.02 0.00 0.01 19 1 0.01 0.00 0.02 0.19 -0.42 -0.10 -0.01 0.00 -0.01 20 1 -0.01 0.00 -0.02 0.19 0.42 -0.10 0.01 0.00 0.01 21 1 -0.20 -0.04 -0.16 0.23 -0.42 -0.06 -0.02 0.00 -0.01 22 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1122.1784 1177.6513 1204.9780 Red. masses -- 1.0287 1.0277 2.4132 Frc consts -- 0.7633 0.8398 2.0644 IR Inten -- 1.3370 4.4016 0.5442 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 2 1 -0.01 0.00 0.07 0.00 0.00 -0.01 0.00 -0.03 0.00 3 1 -0.01 0.00 0.01 -0.01 0.00 0.01 0.00 0.03 0.00 4 6 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 -0.01 5 1 -0.23 0.12 0.26 0.02 0.01 0.02 -0.01 0.00 0.03 6 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 7 1 0.30 0.48 -0.20 0.00 0.01 -0.01 0.00 0.02 0.00 8 6 0.00 0.00 -0.01 0.00 0.00 -0.01 0.01 0.00 0.01 9 1 -0.23 -0.12 0.26 0.02 -0.01 0.02 0.01 0.00 -0.03 10 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 11 1 0.29 -0.48 -0.20 0.00 -0.01 -0.01 0.00 0.02 0.00 12 6 0.00 0.00 0.00 0.01 0.01 -0.01 -0.05 0.00 0.05 13 6 0.01 0.00 0.00 0.00 0.00 0.01 0.19 -0.01 -0.13 14 6 0.00 0.00 0.00 -0.01 0.01 0.00 -0.06 0.01 0.04 15 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.06 0.01 -0.04 16 6 0.01 0.00 0.00 0.00 0.00 0.01 -0.19 -0.01 0.13 17 6 0.00 0.00 0.00 0.01 -0.01 -0.01 0.05 0.00 -0.05 18 1 0.00 0.01 0.00 0.23 0.41 -0.13 -0.32 -0.38 0.09 19 1 0.02 -0.03 -0.01 -0.24 0.43 0.15 -0.23 0.34 0.12 20 1 0.02 0.03 -0.01 -0.24 -0.43 0.15 0.23 0.34 -0.12 21 1 0.00 -0.01 0.00 0.23 -0.41 -0.13 0.32 -0.38 -0.09 22 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.01 -0.01 23 8 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.01 0.01 40 41 42 A A A Frequencies -- 1214.1644 1233.4142 1245.6304 Red. masses -- 2.6803 2.7368 1.3229 Frc consts -- 2.3280 2.4530 1.2093 IR Inten -- 1.3581 13.6945 0.2079 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 -0.17 0.00 0.32 0.00 0.00 0.04 0.00 2 1 0.03 0.00 -0.31 0.00 -0.65 0.00 0.00 -0.35 0.00 3 1 0.15 0.00 -0.15 0.00 -0.42 0.00 0.00 -0.24 0.00 4 6 -0.01 0.18 0.08 0.06 -0.12 -0.07 -0.05 0.04 0.07 5 1 0.26 0.02 -0.36 0.02 -0.11 -0.16 0.25 -0.11 -0.27 6 6 -0.08 0.09 0.05 -0.04 0.03 0.03 -0.03 -0.06 0.02 7 1 0.10 0.38 -0.04 -0.17 -0.20 0.11 0.24 0.40 -0.17 8 6 -0.01 -0.18 0.08 -0.06 -0.12 0.07 0.05 0.04 -0.07 9 1 0.26 -0.02 -0.36 -0.02 -0.11 0.16 -0.25 -0.11 0.27 10 6 -0.08 -0.09 0.05 0.04 0.03 -0.03 0.03 -0.06 -0.02 11 1 0.10 -0.38 -0.04 0.17 -0.20 -0.11 -0.24 0.40 0.17 12 6 0.01 0.00 0.01 0.00 0.00 0.01 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 0.01 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 18 1 -0.05 -0.02 -0.02 0.04 0.03 0.01 -0.01 0.01 -0.01 19 1 -0.01 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.01 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.05 0.02 -0.02 -0.04 0.03 -0.01 0.01 0.01 0.01 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 43 44 45 A A A Frequencies -- 1277.5025 1291.2457 1303.9993 Red. masses -- 1.2466 1.9809 1.5940 Frc consts -- 1.1987 1.9459 1.5969 IR Inten -- 88.1351 2.2510 50.2210 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 -0.10 0.00 -0.01 0.00 0.00 -0.01 0.00 2 1 0.26 0.00 0.69 0.00 -0.01 0.00 0.00 0.00 0.00 3 1 -0.57 0.00 0.32 0.00 0.02 0.00 0.00 0.01 0.00 4 6 -0.02 -0.01 0.04 -0.01 0.00 -0.01 0.00 0.00 0.00 5 1 -0.01 -0.04 -0.06 -0.01 0.01 0.02 0.00 0.00 0.01 6 6 0.02 0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.01 0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 8 6 -0.02 0.01 0.04 0.01 0.00 0.01 0.00 0.00 0.00 9 1 -0.01 0.04 -0.06 0.01 0.01 -0.02 0.00 0.00 -0.01 10 6 0.02 -0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.01 -0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.01 -0.02 -0.01 -0.10 -0.09 0.08 -0.06 -0.06 0.04 13 6 0.00 0.00 0.00 0.07 0.00 -0.04 0.00 0.01 0.01 14 6 0.00 0.00 0.00 -0.08 0.06 0.05 0.09 -0.08 -0.05 15 6 0.00 0.00 0.00 0.08 0.06 -0.05 -0.09 -0.08 0.05 16 6 0.00 0.00 0.00 -0.07 0.00 0.04 0.00 0.01 -0.01 17 6 -0.01 0.02 -0.01 0.10 -0.09 -0.08 0.06 -0.06 -0.04 18 1 0.03 0.01 0.00 0.19 0.49 -0.16 0.16 0.35 -0.11 19 1 0.00 0.01 0.01 0.17 -0.34 -0.10 -0.25 0.48 0.15 20 1 0.00 -0.01 0.01 -0.17 -0.34 0.10 0.25 0.48 -0.15 21 1 0.03 -0.01 0.00 -0.19 0.49 0.16 -0.16 0.35 0.11 22 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.04 0.00 23 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.04 0.00 46 47 48 A A A Frequencies -- 1306.2630 1323.0332 1442.9789 Red. masses -- 3.1475 3.0280 4.8893 Frc consts -- 3.1643 3.1228 5.9982 IR Inten -- 41.8346 329.5982 0.3810 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.03 0.00 0.03 2 1 -0.13 0.00 -0.35 -0.09 0.00 -0.20 0.04 0.00 0.12 3 1 0.28 0.00 -0.17 0.16 0.00 -0.09 -0.03 0.00 0.01 4 6 -0.06 -0.08 0.14 -0.06 -0.06 0.09 0.16 -0.02 -0.13 5 1 -0.17 -0.10 -0.08 -0.10 -0.08 -0.04 -0.28 0.20 0.22 6 6 0.10 0.12 -0.08 0.08 0.08 -0.06 -0.09 0.34 0.07 7 1 0.04 0.01 -0.05 0.02 -0.01 -0.04 -0.30 -0.05 0.23 8 6 -0.06 0.08 0.14 -0.06 0.06 0.09 0.16 0.02 -0.13 9 1 -0.17 0.10 -0.08 -0.10 0.08 -0.04 -0.28 -0.20 0.22 10 6 0.10 -0.12 -0.08 0.08 -0.08 -0.06 -0.09 -0.34 0.07 11 1 0.04 -0.01 -0.05 0.02 0.01 -0.04 -0.30 0.06 0.23 12 6 -0.02 -0.10 -0.06 -0.09 -0.01 0.03 -0.02 -0.03 0.00 13 6 -0.09 0.02 0.09 0.19 0.00 -0.11 0.01 0.00 0.00 14 6 0.04 0.01 -0.03 -0.06 -0.02 0.04 0.00 0.00 0.00 15 6 0.04 -0.01 -0.03 -0.06 0.02 0.04 0.00 0.00 0.00 16 6 -0.09 -0.02 0.09 0.19 0.00 -0.11 0.01 0.00 0.00 17 6 -0.02 0.10 -0.06 -0.09 0.01 0.03 -0.02 0.03 0.00 18 1 0.29 0.26 -0.06 -0.15 -0.31 0.18 0.04 0.00 0.02 19 1 0.17 -0.21 -0.06 -0.24 0.34 0.15 -0.01 0.01 0.01 20 1 0.17 0.21 -0.06 -0.24 -0.34 0.15 -0.01 -0.01 0.01 21 1 0.29 -0.26 -0.07 -0.15 0.31 0.18 0.04 0.00 0.02 22 8 0.01 0.00 -0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 23 8 0.01 0.00 -0.01 -0.01 0.01 0.01 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 1503.6076 1556.7918 1771.9645 Red. masses -- 6.2499 10.1816 12.5233 Frc consts -- 8.3252 14.5387 23.1675 IR Inten -- 15.2957 105.4604 815.5454 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.05 0.00 0.02 0.00 0.00 0.00 0.00 0.00 2 1 0.00 -0.35 0.00 -0.02 0.00 -0.06 0.00 0.00 0.00 3 1 0.00 -0.16 0.00 -0.03 0.00 0.02 0.00 0.01 0.00 4 6 -0.23 -0.09 0.20 -0.11 -0.06 0.04 -0.01 0.00 -0.01 5 1 -0.01 -0.19 -0.05 0.00 -0.05 0.09 0.03 -0.02 0.02 6 6 0.28 0.13 -0.21 0.08 0.17 -0.06 0.00 0.00 0.00 7 1 -0.07 -0.38 0.02 -0.01 0.00 0.00 0.00 0.01 0.00 8 6 0.23 -0.09 -0.20 -0.11 0.06 0.04 0.01 0.00 0.01 9 1 0.01 -0.19 0.05 0.00 0.05 0.09 -0.03 -0.02 -0.02 10 6 -0.28 0.13 0.21 0.08 -0.17 -0.06 0.00 0.00 0.00 11 1 0.07 -0.38 -0.02 -0.01 0.00 0.00 0.00 0.01 0.00 12 6 -0.01 0.01 -0.01 0.12 0.58 -0.03 -0.01 -0.04 0.02 13 6 0.01 0.00 0.00 -0.08 -0.02 0.03 0.02 0.57 -0.02 14 6 0.00 0.00 0.00 0.02 -0.01 -0.01 0.01 -0.04 -0.01 15 6 0.00 0.00 0.00 0.02 0.01 -0.01 -0.01 -0.04 0.01 16 6 -0.01 0.00 0.00 -0.08 0.02 0.03 -0.02 0.57 0.02 17 6 0.01 0.01 0.01 0.12 -0.58 -0.03 0.01 -0.04 -0.02 18 1 -0.02 -0.02 0.00 -0.24 0.04 0.07 0.04 0.07 -0.07 19 1 0.00 0.00 0.00 0.04 -0.08 -0.03 -0.08 0.08 0.05 20 1 0.00 0.00 0.00 0.04 0.08 -0.03 0.08 0.08 -0.05 21 1 0.02 -0.02 0.00 -0.24 -0.04 0.07 -0.04 0.07 0.07 22 8 0.00 0.00 0.00 -0.01 0.04 0.01 0.01 -0.38 -0.01 23 8 0.00 0.00 0.00 -0.01 -0.04 0.01 -0.01 -0.38 0.01 52 53 54 A A A Frequencies -- 1783.9107 1798.0330 2665.6212 Red. masses -- 11.9913 10.3108 1.0822 Frc consts -- 22.4835 19.6398 4.5307 IR Inten -- 50.3656 27.6702 81.6204 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 -0.07 0.00 -0.04 2 1 -0.01 0.00 -0.03 -0.01 0.00 -0.02 0.52 0.00 -0.20 3 1 0.01 0.00 0.00 0.01 0.00 0.00 0.41 0.00 0.72 4 6 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.02 -0.01 0.01 0.01 0.00 0.01 0.00 -0.01 0.00 6 6 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.02 0.01 0.01 0.01 0.00 0.01 0.00 0.01 0.00 10 6 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.02 0.00 0.02 -0.01 0.01 0.01 0.00 0.00 0.00 13 6 0.00 0.53 -0.01 0.03 0.18 -0.02 0.00 0.00 0.00 14 6 0.04 -0.27 -0.03 -0.05 0.59 0.03 0.00 0.00 0.00 15 6 0.04 0.27 -0.03 -0.05 -0.59 0.03 0.00 0.00 0.00 16 6 0.00 -0.52 -0.01 0.03 -0.18 -0.02 0.00 0.00 0.00 17 6 -0.02 0.00 0.02 -0.01 -0.01 0.01 0.00 0.00 0.00 18 1 0.02 0.08 -0.03 -0.01 0.01 0.00 0.00 0.00 0.00 19 1 -0.15 0.03 0.09 0.22 0.15 -0.13 0.01 0.00 0.00 20 1 -0.15 -0.03 0.09 0.22 -0.15 -0.13 0.01 0.00 0.00 21 1 0.02 -0.08 -0.03 -0.01 -0.01 0.00 0.00 0.00 0.00 22 8 -0.01 0.33 0.01 0.01 0.16 0.00 0.00 0.00 0.00 23 8 -0.01 -0.33 0.01 0.01 -0.16 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 2727.9149 2731.0164 2736.2079 Red. masses -- 1.0704 1.0700 1.0725 Frc consts -- 4.6929 4.7019 4.7309 IR Inten -- 46.9975 85.4558 178.4111 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 0.00 0.00 0.00 0.00 0.04 0.00 -0.01 3 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 5 1 -0.01 -0.06 0.01 0.00 -0.01 0.00 0.02 0.08 -0.02 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 0.00 0.00 -0.02 0.02 0.01 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 9 1 0.01 -0.05 -0.01 0.00 -0.01 0.00 0.02 -0.08 -0.02 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 0.00 0.00 -0.02 -0.02 0.01 12 6 0.02 -0.03 -0.04 0.00 0.00 0.00 -0.03 0.02 0.04 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 -0.04 -0.03 0.02 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.04 -0.03 -0.02 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 -0.02 -0.03 0.04 0.00 0.00 0.00 -0.03 -0.02 0.04 18 1 -0.34 0.35 0.51 0.01 -0.01 -0.02 0.33 -0.35 -0.49 19 1 0.02 0.01 -0.01 0.51 0.39 -0.30 0.07 0.05 -0.04 20 1 -0.02 0.01 0.01 -0.51 0.39 0.30 0.07 -0.05 -0.04 21 1 0.34 0.35 -0.50 -0.01 -0.01 0.02 0.34 0.35 -0.50 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 -- 2745.1503 2746.6599 2751.0287 Red. masses -- 1.0794 1.0764 1.0557 Frc consts -- 4.7926 4.7844 4.7074 IR Inten -- 176.6554 127.9238 40.4563 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 -0.03 0.00 0.05 2 1 0.00 0.00 0.00 0.00 0.00 0.00 0.74 0.00 -0.22 3 1 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.30 0.00 -0.45 4 6 0.00 0.01 0.00 -0.01 -0.05 0.01 0.00 0.02 0.00 5 1 -0.02 -0.07 0.02 0.16 0.67 -0.15 -0.05 -0.22 0.05 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.01 -0.01 -0.01 0.04 -0.04 -0.03 0.01 0.00 -0.01 8 6 0.00 -0.01 0.00 0.01 -0.05 -0.01 0.00 -0.02 0.00 9 1 -0.02 0.07 0.02 -0.16 0.66 0.15 -0.05 0.23 0.05 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.01 0.01 -0.01 -0.04 -0.04 0.03 0.01 0.00 -0.01 12 6 0.00 0.00 -0.01 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 -0.04 -0.03 0.02 0.00 0.00 0.00 0.00 0.00 0.00 15 6 -0.04 0.03 0.02 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.04 0.04 0.06 -0.03 0.03 0.04 0.00 0.00 0.00 19 1 0.50 0.38 -0.29 0.01 0.01 -0.01 -0.02 -0.02 0.01 20 1 0.50 -0.38 -0.29 -0.01 0.01 0.01 -0.02 0.02 0.01 21 1 -0.04 -0.04 0.06 0.03 0.03 -0.04 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 -- 2752.0694 2773.1059 2782.8211 Red. masses -- 1.0749 1.0750 1.0849 Frc consts -- 4.7966 4.8709 4.9499 IR Inten -- 68.5417 91.8801 158.6763 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 -0.01 2 1 -0.27 0.00 0.08 0.00 0.00 0.00 -0.07 0.00 0.02 3 1 0.10 0.00 0.15 0.00 0.00 0.00 0.03 0.00 0.04 4 6 0.01 0.05 -0.01 0.00 -0.01 0.00 0.00 0.01 0.00 5 1 -0.14 -0.60 0.14 0.01 0.06 -0.01 -0.03 -0.13 0.03 6 6 0.01 0.00 -0.01 0.03 -0.03 -0.03 -0.04 0.03 0.03 7 1 -0.10 0.09 0.09 -0.43 0.41 0.38 0.42 -0.40 -0.37 8 6 0.01 -0.05 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 9 1 -0.14 0.61 0.14 -0.01 0.06 0.01 -0.03 0.13 0.03 10 6 0.01 0.00 -0.01 -0.03 -0.03 0.03 -0.04 -0.03 0.03 11 1 -0.10 -0.09 0.09 0.43 0.41 -0.38 0.42 0.40 -0.37 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 0.04 -0.04 -0.06 0.00 0.00 0.00 0.02 -0.03 -0.04 19 1 -0.04 -0.03 0.02 0.00 0.00 0.00 -0.01 -0.01 0.01 20 1 -0.04 0.03 0.02 0.00 0.00 0.00 -0.01 0.01 0.01 21 1 0.04 0.04 -0.06 0.00 0.00 0.00 0.02 0.03 -0.04 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 -- 1588.873401911.550452944.88139 X 0.99985 -0.00007 -0.01738 Y 0.00006 1.00000 -0.00012 Z 0.01738 0.00012 0.99985 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05451 0.04531 0.02941 Rotational constants (GHZ): 1.13586 0.94412 0.61284 1 imaginary frequencies ignored. Zero-point vibrational energy 444693.9 (Joules/Mol) 106.28439 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 83.96 111.81 158.93 204.69 227.94 (Kelvin) 363.69 366.16 574.02 608.80 626.53 639.30 674.77 731.99 810.28 860.92 1033.67 1046.43 1079.09 1101.55 1213.79 1247.28 1252.73 1284.81 1285.18 1314.88 1340.04 1382.16 1420.49 1438.15 1443.72 1489.76 1507.94 1529.43 1573.90 1606.96 1614.56 1694.38 1733.69 1746.91 1774.61 1792.18 1838.04 1857.81 1876.16 1879.42 1903.55 2076.12 2163.35 2239.87 2549.46 2566.65 2586.97 3835.23 3924.86 3929.32 3936.79 3949.65 3951.83 3958.11 3959.61 3989.88 4003.85 Zero-point correction= 0.169375 (Hartree/Particle) Thermal correction to Energy= 0.179979 Thermal correction to Enthalpy= 0.180923 Thermal correction to Gibbs Free Energy= 0.132685 Sum of electronic and zero-point Energies= 0.217902 Sum of electronic and thermal Energies= 0.228506 Sum of electronic and thermal Enthalpies= 0.229450 Sum of electronic and thermal Free Energies= 0.181212 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 112.939 41.549 101.527 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.370 Rotational 0.889 2.981 30.571 Vibrational 111.161 35.587 29.586 Vibration 1 0.596 1.974 4.512 Vibration 2 0.599 1.964 3.948 Vibration 3 0.606 1.941 3.261 Vibration 4 0.616 1.911 2.773 Vibration 5 0.621 1.893 2.568 Vibration 6 0.664 1.758 1.711 Vibration 7 0.665 1.755 1.699 Vibration 8 0.765 1.472 0.966 Vibration 9 0.785 1.420 0.881 Vibration 10 0.796 1.393 0.841 Vibration 11 0.804 1.373 0.813 Vibration 12 0.826 1.319 0.740 Vibration 13 0.864 1.231 0.637 Vibration 14 0.919 1.111 0.518 Vibration 15 0.956 1.035 0.452 Q Log10(Q) Ln(Q) Total Bot 0.932164D-61 -61.030507 -140.527937 Total V=0 0.752319D+17 16.876402 38.859352 Vib (Bot) 0.964586D-75 -75.015659 -172.729939 Vib (Bot) 1 0.353919D+01 0.548903 1.263897 Vib (Bot) 2 0.265093D+01 0.423398 0.974910 Vib (Bot) 3 0.185401D+01 0.268111 0.617349 Vib (Bot) 4 0.142840D+01 0.154850 0.356554 Vib (Bot) 5 0.127667D+01 0.106080 0.244258 Vib (Bot) 6 0.771079D+00 -0.112901 -0.259965 Vib (Bot) 7 0.765262D+00 -0.116190 -0.267536 Vib (Bot) 8 0.447081D+00 -0.349614 -0.805015 Vib (Bot) 9 0.413969D+00 -0.383032 -0.881964 Vib (Bot) 10 0.398411D+00 -0.399669 -0.920272 Vib (Bot) 11 0.387707D+00 -0.411496 -0.947505 Vib (Bot) 12 0.359959D+00 -0.443747 -1.021766 Vib (Bot) 13 0.320528D+00 -0.494133 -1.137784 Vib (Bot) 14 0.275120D+00 -0.560477 -1.290547 Vib (Bot) 15 0.249965D+00 -0.602121 -1.386436 Vib (V=0) 0.778485D+03 2.891251 6.657350 Vib (V=0) 1 0.407433D+01 0.610056 1.404706 Vib (V=0) 2 0.319767D+01 0.504834 1.162422 Vib (V=0) 3 0.242024D+01 0.383859 0.883869 Vib (V=0) 4 0.201338D+01 0.303926 0.699816 Vib (V=0) 5 0.187109D+01 0.272095 0.626522 Vib (V=0) 6 0.141900D+01 0.151983 0.349953 Vib (V=0) 7 0.141413D+01 0.150488 0.346512 Vib (V=0) 8 0.117073D+01 0.068458 0.157629 Vib (V=0) 9 0.114913D+01 0.060369 0.139006 Vib (V=0) 10 0.113932D+01 0.056646 0.130432 Vib (V=0) 11 0.113271D+01 0.054117 0.124609 Vib (V=0) 12 0.111609D+01 0.047700 0.109834 Vib (V=0) 13 0.109392D+01 0.038985 0.089766 Vib (V=0) 14 0.107069D+01 0.029665 0.068307 Vib (V=0) 15 0.105900D+01 0.024896 0.057326 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.902680D+08 7.955534 18.318294 Rotational 0.107058D+07 6.029618 13.883708 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002825 -0.000000640 -0.000008046 2 1 0.000001836 0.000000360 0.000006123 3 1 0.000004086 -0.000000171 -0.000002440 4 6 0.000024141 0.000010245 -0.000007851 5 1 -0.000002533 0.000001002 -0.000003949 6 6 -0.000016448 -0.000018901 0.000023833 7 1 -0.000002190 -0.000000087 -0.000002347 8 6 0.000011591 -0.000009556 -0.000012100 9 1 -0.000001475 0.000000071 -0.000002627 10 6 -0.000010889 0.000015728 0.000019489 11 1 -0.000001828 0.000000222 -0.000002208 12 6 -0.000001673 0.000023601 -0.000003444 13 6 0.000005778 0.000000850 0.000000639 14 6 -0.000001516 -0.000001687 -0.000000698 15 6 -0.000002113 0.000001489 -0.000000326 16 6 0.000000794 0.000000228 -0.000000833 17 6 0.000004048 -0.000024632 0.000004178 18 1 -0.000005190 0.000002152 -0.000003714 19 1 0.000000016 -0.000000082 -0.000000134 20 1 0.000000087 -0.000000002 -0.000000298 21 1 -0.000003191 -0.000000853 -0.000004131 22 8 0.000000130 0.000001109 0.000000750 23 8 -0.000000635 -0.000000446 0.000000134 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024632 RMS 0.000008153 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000029006 RMS 0.000003784 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 --- -0.08153 0.00143 0.00187 0.00360 0.00667 Eigenvalues --- 0.01044 0.01086 0.01478 0.01537 0.01618 Eigenvalues --- 0.02039 0.02154 0.02453 0.02711 0.02915 Eigenvalues --- 0.03005 0.03065 0.03222 0.03330 0.03651 Eigenvalues --- 0.03885 0.04238 0.04716 0.04761 0.04969 Eigenvalues --- 0.05508 0.06593 0.06756 0.07321 0.07562 Eigenvalues --- 0.09194 0.09443 0.10180 0.10319 0.11856 Eigenvalues --- 0.13104 0.13259 0.13717 0.14578 0.16786 Eigenvalues --- 0.22674 0.24844 0.25334 0.25353 0.25922 Eigenvalues --- 0.26273 0.26756 0.26974 0.27060 0.27615 Eigenvalues --- 0.29180 0.30716 0.31826 0.33436 0.35014 Eigenvalues --- 0.36512 0.39124 0.40469 0.46493 0.57519 Eigenvalues --- 0.71492 0.87370 0.87621 Eigenvectors required to have negative eigenvalues: R7 R12 R15 R6 R11 1 0.59510 0.59475 -0.16283 -0.15510 -0.15500 R9 D66 D64 D17 D8 1 0.15314 0.11292 -0.11288 0.10677 -0.10676 Angle between quadratic step and forces= 79.65 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00018698 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07564 0.00000 0.00000 -0.00001 -0.00001 2.07562 R2 2.10156 0.00000 0.00000 0.00002 0.00002 2.10158 R3 2.87231 0.00000 0.00000 -0.00004 -0.00004 2.87227 R4 2.87222 0.00000 0.00000 0.00005 0.00005 2.87227 R5 2.03754 0.00000 0.00000 -0.00001 -0.00001 2.03753 R6 2.66380 -0.00003 0.00000 -0.00011 -0.00011 2.66369 R7 4.04245 0.00001 0.00000 0.00090 0.00090 4.04335 R8 2.03425 0.00000 0.00000 0.00000 0.00000 2.03426 R9 2.66657 0.00001 0.00000 0.00003 0.00003 2.66660 R10 2.03751 0.00000 0.00000 0.00002 0.00002 2.03753 R11 2.66367 -0.00002 0.00000 0.00002 0.00002 2.66369 R12 4.04439 0.00000 0.00000 -0.00105 -0.00105 4.04334 R13 2.03426 0.00000 0.00000 0.00000 0.00000 2.03426 R14 2.81053 0.00000 0.00000 -0.00010 -0.00010 2.81043 R15 2.63918 -0.00002 0.00000 -0.00004 -0.00004 2.63915 R16 2.06615 0.00000 0.00000 -0.00002 -0.00002 2.06613 R17 2.83763 0.00000 0.00000 0.00003 0.00003 2.83766 R18 2.29465 0.00000 0.00000 0.00001 0.00001 2.29466 R19 2.51930 0.00000 0.00000 0.00000 0.00000 2.51930 R20 2.06533 0.00000 0.00000 0.00000 0.00000 2.06533 R21 2.83768 0.00000 0.00000 -0.00002 -0.00002 2.83766 R22 2.06533 0.00000 0.00000 0.00000 0.00000 2.06533 R23 2.81032 0.00000 0.00000 0.00011 0.00011 2.81043 R24 2.29467 0.00000 0.00000 -0.00001 -0.00001 2.29466 R25 2.06609 0.00000 0.00000 0.00004 0.00004 2.06613 A1 1.84086 0.00000 0.00000 0.00000 0.00000 1.84086 A2 2.02239 0.00000 0.00000 0.00006 0.00006 2.02245 A3 2.02239 0.00000 0.00000 0.00006 0.00006 2.02245 A4 1.92341 0.00000 0.00000 -0.00005 -0.00005 1.92337 A5 1.92344 0.00000 0.00000 -0.00007 -0.00007 1.92337 A6 1.73140 0.00000 0.00000 -0.00001 -0.00001 1.73139 A7 2.14055 0.00000 0.00000 0.00006 0.00006 2.14061 A8 1.87015 0.00000 0.00000 0.00003 0.00003 1.87018 A9 1.60946 0.00000 0.00000 -0.00022 -0.00022 1.60924 A10 2.20504 0.00000 0.00000 0.00008 0.00008 2.20513 A11 1.76476 0.00000 0.00000 -0.00012 -0.00012 1.76463 A12 1.66253 0.00000 0.00000 -0.00012 -0.00012 1.66241 A13 2.19223 0.00000 0.00000 0.00003 0.00003 2.19226 A14 1.89720 0.00000 0.00000 -0.00001 -0.00001 1.89719 A15 2.18950 0.00000 0.00000 -0.00002 -0.00002 2.18947 A16 2.14064 0.00000 0.00000 -0.00003 -0.00003 2.14061 A17 1.87026 0.00000 0.00000 -0.00008 -0.00008 1.87018 A18 1.60897 0.00000 0.00000 0.00027 0.00027 1.60924 A19 2.20520 0.00000 0.00000 -0.00007 -0.00007 2.20513 A20 1.76465 0.00000 0.00000 -0.00002 -0.00002 1.76463 A21 1.66217 0.00000 0.00000 0.00024 0.00024 1.66241 A22 1.89719 0.00000 0.00000 0.00000 0.00000 1.89719 A23 2.18948 0.00000 0.00000 -0.00001 -0.00001 2.18947 A24 2.19226 0.00000 0.00000 0.00000 0.00000 2.19226 A25 1.67243 0.00000 0.00000 -0.00017 -0.00017 1.67227 A26 1.78725 0.00000 0.00000 -0.00014 -0.00014 1.78710 A27 1.61076 0.00000 0.00000 -0.00003 -0.00003 1.61073 A28 2.11263 0.00000 0.00000 0.00008 0.00008 2.11271 A29 1.99836 0.00000 0.00000 0.00005 0.00005 1.99841 A30 2.09595 0.00000 0.00000 0.00002 0.00002 2.09597 A31 2.03858 0.00000 0.00000 -0.00002 -0.00002 2.03856 A32 2.14149 0.00000 0.00000 0.00005 0.00005 2.14154 A33 2.10307 0.00000 0.00000 -0.00004 -0.00004 2.10303 A34 2.13169 0.00000 0.00000 0.00000 0.00000 2.13169 A35 2.00152 0.00000 0.00000 0.00000 0.00000 2.00152 A36 2.14996 0.00000 0.00000 0.00000 0.00000 2.14996 A37 2.13169 0.00000 0.00000 0.00000 0.00000 2.13169 A38 2.14996 0.00000 0.00000 0.00000 0.00000 2.14996 A39 2.00152 0.00000 0.00000 0.00000 0.00000 2.00152 A40 2.03855 0.00000 0.00000 0.00001 0.00001 2.03856 A41 2.10300 0.00000 0.00000 0.00003 0.00003 2.10303 A42 2.14158 0.00000 0.00000 -0.00004 -0.00004 2.14154 A43 1.78694 0.00000 0.00000 0.00016 0.00016 1.78710 A44 1.67216 0.00000 0.00000 0.00010 0.00010 1.67227 A45 1.61049 0.00000 0.00000 0.00024 0.00024 1.61073 A46 2.11278 0.00000 0.00000 -0.00007 -0.00007 2.11271 A47 2.09602 0.00000 0.00000 -0.00006 -0.00006 2.09597 A48 1.99849 0.00000 0.00000 -0.00008 -0.00008 1.99841 D1 -0.83522 0.00000 0.00000 0.00066 0.00066 -0.83456 D2 2.67114 0.00000 0.00000 0.00017 0.00017 2.67131 D3 0.99225 0.00000 0.00000 0.00037 0.00037 0.99262 D4 1.25277 0.00000 0.00000 0.00067 0.00067 1.25344 D5 -1.52406 0.00000 0.00000 0.00018 0.00018 -1.52388 D6 3.08024 0.00000 0.00000 0.00038 0.00038 3.08062 D7 -3.01242 0.00000 0.00000 0.00056 0.00056 -3.01186 D8 0.49393 0.00000 0.00000 0.00007 0.00007 0.49401 D9 -1.18495 0.00000 0.00000 0.00027 0.00027 -1.18468 D10 0.83431 0.00000 0.00000 0.00025 0.00025 0.83456 D11 -2.67108 0.00000 0.00000 -0.00023 -0.00023 -2.67131 D12 -0.99272 0.00000 0.00000 0.00010 0.00010 -0.99262 D13 -1.25370 0.00000 0.00000 0.00026 0.00026 -1.25343 D14 1.52409 0.00000 0.00000 -0.00022 -0.00022 1.52388 D15 -3.08073 0.00000 0.00000 0.00011 0.00011 -3.08062 D16 3.01152 0.00000 0.00000 0.00035 0.00035 3.01187 D17 -0.49388 0.00000 0.00000 -0.00013 -0.00013 -0.49401 D18 1.18449 0.00000 0.00000 0.00020 0.00020 1.18468 D19 2.90598 0.00000 0.00000 0.00011 0.00011 2.90609 D20 -0.33045 0.00000 0.00000 0.00003 0.00003 -0.33042 D21 0.14652 0.00000 0.00000 -0.00039 -0.00039 0.14613 D22 -3.08991 0.00000 0.00000 -0.00047 -0.00047 -3.09038 D23 -1.73733 0.00000 0.00000 -0.00016 -0.00016 -1.73749 D24 1.30942 0.00000 0.00000 -0.00023 -0.00023 1.30918 D25 -1.49486 0.00000 0.00000 -0.00009 -0.00009 -1.49495 D26 0.66214 0.00000 0.00000 -0.00010 -0.00010 0.66203 D27 2.78274 0.00000 0.00000 -0.00012 -0.00012 2.78262 D28 0.66760 0.00000 0.00000 -0.00011 -0.00011 0.66750 D29 2.82460 0.00000 0.00000 -0.00012 -0.00012 2.82448 D30 -1.33798 0.00000 0.00000 -0.00013 -0.00013 -1.33812 D31 2.91291 0.00000 0.00000 -0.00009 -0.00009 2.91282 D32 -1.21328 0.00000 0.00000 -0.00010 -0.00010 -1.21338 D33 0.90733 0.00000 0.00000 -0.00012 -0.00012 0.90721 D34 0.00014 0.00000 0.00000 -0.00014 -0.00014 0.00000 D35 -3.04685 0.00000 0.00000 -0.00002 -0.00002 -3.04687 D36 3.04708 0.00000 0.00000 -0.00021 -0.00021 3.04687 D37 0.00009 0.00000 0.00000 -0.00009 -0.00009 0.00000 D38 0.33025 0.00000 0.00000 0.00017 0.00017 0.33042 D39 -2.90614 0.00000 0.00000 0.00004 0.00004 -2.90609 D40 3.09070 0.00000 0.00000 -0.00032 -0.00032 3.09038 D41 -0.14568 0.00000 0.00000 -0.00045 -0.00045 -0.14613 D42 -1.30901 0.00000 0.00000 -0.00018 -0.00018 -1.30919 D43 1.73780 0.00000 0.00000 -0.00031 -0.00031 1.73749 D44 -0.66194 0.00000 0.00000 -0.00009 -0.00009 -0.66203 D45 1.49504 0.00000 0.00000 -0.00009 -0.00009 1.49495 D46 -2.78249 0.00000 0.00000 -0.00013 -0.00013 -2.78262 D47 -2.82435 0.00000 0.00000 -0.00013 -0.00013 -2.82448 D48 -0.66737 0.00000 0.00000 -0.00012 -0.00012 -0.66750 D49 1.33828 0.00000 0.00000 -0.00017 -0.00017 1.33812 D50 1.21351 0.00000 0.00000 -0.00013 -0.00013 1.21338 D51 -2.91270 0.00000 0.00000 -0.00012 -0.00012 -2.91282 D52 -0.90704 0.00000 0.00000 -0.00016 -0.00016 -0.90721 D53 1.91138 0.00000 0.00000 0.00022 0.00022 1.91161 D54 -1.24132 0.00000 0.00000 0.00019 0.00019 -1.24113 D55 0.02186 0.00000 0.00000 0.00049 0.00049 0.02235 D56 -3.13085 0.00000 0.00000 0.00046 0.00046 -3.13039 D57 -2.71027 0.00000 0.00000 0.00012 0.00012 -2.71015 D58 0.42021 0.00000 0.00000 0.00009 0.00009 0.42030 D59 -0.00010 0.00000 0.00000 0.00010 0.00010 0.00000 D60 -1.82683 0.00000 0.00000 -0.00010 -0.00010 -1.82694 D61 1.74579 0.00000 0.00000 0.00047 0.00047 1.74627 D62 1.82711 0.00000 0.00000 -0.00017 -0.00017 1.82694 D63 0.00038 0.00000 0.00000 -0.00038 -0.00038 0.00000 D64 -2.71018 0.00000 0.00000 0.00020 0.00020 -2.70998 D65 -1.74649 0.00000 0.00000 0.00022 0.00022 -1.74627 D66 2.70997 0.00000 0.00000 0.00001 0.00001 2.70998 D67 -0.00059 0.00000 0.00000 0.00059 0.00059 0.00000 D68 -0.02232 0.00000 0.00000 -0.00029 -0.00029 -0.02261 D69 3.11408 0.00000 0.00000 -0.00028 -0.00028 3.11379 D70 3.13012 0.00000 0.00000 -0.00026 -0.00026 3.12987 D71 -0.01666 0.00000 0.00000 -0.00025 -0.00025 -0.01692 D72 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D73 3.13596 0.00000 0.00000 0.00000 0.00000 3.13596 D74 -3.13593 0.00000 0.00000 -0.00002 -0.00002 -3.13596 D75 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D76 0.02247 0.00000 0.00000 0.00014 0.00014 0.02261 D77 -3.13000 0.00000 0.00000 0.00014 0.00014 -3.12987 D78 -3.11392 0.00000 0.00000 0.00013 0.00013 -3.11379 D79 0.01680 0.00000 0.00000 0.00012 0.00012 0.01692 D80 -1.91143 0.00000 0.00000 -0.00018 -0.00018 -1.91161 D81 -0.02241 0.00000 0.00000 0.00006 0.00006 -0.02235 D82 2.71063 0.00000 0.00000 -0.00048 -0.00048 2.71015 D83 1.24130 0.00000 0.00000 -0.00017 -0.00017 1.24113 D84 3.13032 0.00000 0.00000 0.00007 0.00007 3.13039 D85 -0.41982 0.00000 0.00000 -0.00047 -0.00047 -0.42030 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000762 0.001800 YES RMS Displacement 0.000187 0.001200 YES Predicted change in Energy=-1.208690D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0984 -DE/DX = 0.0 ! ! R2 R(1,3) 1.1121 -DE/DX = 0.0 ! ! R3 R(1,4) 1.52 -DE/DX = 0.0 ! ! R4 R(1,8) 1.5199 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0782 -DE/DX = 0.0 ! ! R6 R(4,6) 1.4096 -DE/DX = 0.0 ! ! R7 R(4,12) 2.1392 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0765 -DE/DX = 0.0 ! ! R9 R(6,10) 1.4111 -DE/DX = 0.0 ! ! R10 R(8,9) 1.0782 -DE/DX = 0.0 ! ! R11 R(8,10) 1.4096 -DE/DX = 0.0 ! ! R12 R(8,17) 2.1402 -DE/DX = 0.0 ! ! R13 R(10,11) 1.0765 -DE/DX = 0.0 ! ! R14 R(12,13) 1.4873 -DE/DX = 0.0 ! ! R15 R(12,17) 1.3966 -DE/DX = 0.0 ! ! R16 R(12,18) 1.0934 -DE/DX = 0.0 ! ! R17 R(13,14) 1.5016 -DE/DX = 0.0 ! ! R18 R(13,23) 1.2143 -DE/DX = 0.0 ! ! R19 R(14,15) 1.3332 -DE/DX = 0.0 ! ! R20 R(14,19) 1.0929 -DE/DX = 0.0 ! ! R21 R(15,16) 1.5016 -DE/DX = 0.0 ! ! R22 R(15,20) 1.0929 -DE/DX = 0.0 ! ! R23 R(16,17) 1.4872 -DE/DX = 0.0 ! ! R24 R(16,22) 1.2143 -DE/DX = 0.0 ! ! R25 R(17,21) 1.0933 -DE/DX = 0.0 ! ! A1 A(2,1,3) 105.4734 -DE/DX = 0.0 ! ! A2 A(2,1,4) 115.8744 -DE/DX = 0.0 ! ! A3 A(2,1,8) 115.8743 -DE/DX = 0.0 ! ! A4 A(3,1,4) 110.2035 -DE/DX = 0.0 ! ! A5 A(3,1,8) 110.205 -DE/DX = 0.0 ! ! A6 A(4,1,8) 99.2021 -DE/DX = 0.0 ! ! A7 A(1,4,5) 122.6444 -DE/DX = 0.0 ! ! A8 A(1,4,6) 107.1519 -DE/DX = 0.0 ! ! A9 A(1,4,12) 92.2154 -DE/DX = 0.0 ! ! A10 A(5,4,6) 126.3397 -DE/DX = 0.0 ! ! A11 A(5,4,12) 101.1132 -DE/DX = 0.0 ! ! A12 A(6,4,12) 95.256 -DE/DX = 0.0 ! ! A13 A(4,6,7) 125.6057 -DE/DX = 0.0 ! ! A14 A(4,6,10) 108.7016 -DE/DX = 0.0 ! ! A15 A(7,6,10) 125.4489 -DE/DX = 0.0 ! ! A16 A(1,8,9) 122.6499 -DE/DX = 0.0 ! ! A17 A(1,8,10) 107.1581 -DE/DX = 0.0 ! ! A18 A(1,8,17) 92.1873 -DE/DX = 0.0 ! ! A19 A(9,8,10) 126.3486 -DE/DX = 0.0 ! ! A20 A(9,8,17) 101.1072 -DE/DX = 0.0 ! ! A21 A(10,8,17) 95.2353 -DE/DX = 0.0 ! ! A22 A(6,10,8) 108.7012 -DE/DX = 0.0 ! ! A23 A(6,10,11) 125.4482 -DE/DX = 0.0 ! ! A24 A(8,10,11) 125.6071 -DE/DX = 0.0 ! ! A25 A(4,12,13) 95.8234 -DE/DX = 0.0 ! ! A26 A(4,12,17) 102.4016 -DE/DX = 0.0 ! ! A27 A(4,12,18) 92.2897 -DE/DX = 0.0 ! ! A28 A(13,12,17) 121.0449 -DE/DX = 0.0 ! ! A29 A(13,12,18) 114.4977 -DE/DX = 0.0 ! ! A30 A(17,12,18) 120.089 -DE/DX = 0.0 ! ! A31 A(12,13,14) 116.8019 -DE/DX = 0.0 ! ! A32 A(12,13,23) 122.6982 -DE/DX = 0.0 ! ! A33 A(14,13,23) 120.4969 -DE/DX = 0.0 ! ! A34 A(13,14,15) 122.1371 -DE/DX = 0.0 ! ! A35 A(13,14,19) 114.6787 -DE/DX = 0.0 ! ! A36 A(15,14,19) 123.1836 -DE/DX = 0.0 ! ! A37 A(14,15,16) 122.137 -DE/DX = 0.0 ! ! A38 A(14,15,20) 123.1836 -DE/DX = 0.0 ! ! A39 A(16,15,20) 114.6787 -DE/DX = 0.0 ! ! A40 A(15,16,17) 116.8005 -DE/DX = 0.0 ! ! A41 A(15,16,22) 120.493 -DE/DX = 0.0 ! ! A42 A(17,16,22) 122.7034 -DE/DX = 0.0 ! ! A43 A(8,17,12) 102.3844 -DE/DX = 0.0 ! ! A44 A(8,17,16) 95.8078 -DE/DX = 0.0 ! ! A45 A(8,17,21) 92.2743 -DE/DX = 0.0 ! ! A46 A(12,17,16) 121.0533 -DE/DX = 0.0 ! ! A47 A(12,17,21) 120.0933 -DE/DX = 0.0 ! ! A48 A(16,17,21) 114.5051 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -47.8545 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 153.0449 -DE/DX = 0.0 ! ! D3 D(2,1,4,12) 56.8517 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) 71.7785 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) -87.3221 -DE/DX = 0.0 ! ! D6 D(3,1,4,12) 176.4847 -DE/DX = 0.0 ! ! D7 D(8,1,4,5) -172.599 -DE/DX = 0.0 ! ! D8 D(8,1,4,6) 28.3003 -DE/DX = 0.0 ! ! D9 D(8,1,4,12) -67.8929 -DE/DX = 0.0 ! ! D10 D(2,1,8,9) 47.8025 -DE/DX = 0.0 ! ! D11 D(2,1,8,10) -153.0417 -DE/DX = 0.0 ! ! D12 D(2,1,8,17) -56.8786 -DE/DX = 0.0 ! ! D13 D(3,1,8,9) -71.8316 -DE/DX = 0.0 ! ! D14 D(3,1,8,10) 87.3242 -DE/DX = 0.0 ! ! D15 D(3,1,8,17) -176.5127 -DE/DX = 0.0 ! ! D16 D(4,1,8,9) 172.5472 -DE/DX = 0.0 ! ! D17 D(4,1,8,10) -28.2971 -DE/DX = 0.0 ! ! D18 D(4,1,8,17) 67.866 -DE/DX = 0.0 ! ! D19 D(1,4,6,7) 166.5006 -DE/DX = 0.0 ! ! D20 D(1,4,6,10) -18.9334 -DE/DX = 0.0 ! ! D21 D(5,4,6,7) 8.3951 -DE/DX = 0.0 ! ! D22 D(5,4,6,10) -177.0389 -DE/DX = 0.0 ! ! D23 D(12,4,6,7) -99.5418 -DE/DX = 0.0 ! ! D24 D(12,4,6,10) 75.0242 -DE/DX = 0.0 ! ! D25 D(1,4,12,13) -85.649 -DE/DX = 0.0 ! ! D26 D(1,4,12,17) 37.9376 -DE/DX = 0.0 ! ! D27 D(1,4,12,18) 159.4394 -DE/DX = 0.0 ! ! D28 D(5,4,12,13) 38.2508 -DE/DX = 0.0 ! ! D29 D(5,4,12,17) 161.8375 -DE/DX = 0.0 ! ! D30 D(5,4,12,18) -76.6607 -DE/DX = 0.0 ! ! D31 D(6,4,12,13) 166.8975 -DE/DX = 0.0 ! ! D32 D(6,4,12,17) -69.5158 -DE/DX = 0.0 ! ! D33 D(6,4,12,18) 51.9859 -DE/DX = 0.0 ! ! D34 D(4,6,10,8) 0.0081 -DE/DX = 0.0 ! ! D35 D(4,6,10,11) -174.5716 -DE/DX = 0.0 ! ! D36 D(7,6,10,8) 174.5848 -DE/DX = 0.0 ! ! D37 D(7,6,10,11) 0.0051 -DE/DX = 0.0 ! ! D38 D(1,8,10,6) 18.9217 -DE/DX = 0.0 ! ! D39 D(1,8,10,11) -166.5094 -DE/DX = 0.0 ! ! D40 D(9,8,10,6) 177.084 -DE/DX = 0.0 ! ! D41 D(9,8,10,11) -8.3471 -DE/DX = 0.0 ! ! D42 D(17,8,10,6) -75.0005 -DE/DX = 0.0 ! ! D43 D(17,8,10,11) 99.5684 -DE/DX = 0.0 ! ! D44 D(1,8,17,12) -37.9263 -DE/DX = 0.0 ! ! D45 D(1,8,17,16) 85.6594 -DE/DX = 0.0 ! ! D46 D(1,8,17,21) -159.425 -DE/DX = 0.0 ! ! D47 D(9,8,17,12) -161.8233 -DE/DX = 0.0 ! ! D48 D(9,8,17,16) -38.2377 -DE/DX = 0.0 ! ! D49 D(9,8,17,21) 76.6779 -DE/DX = 0.0 ! ! D50 D(10,8,17,12) 69.529 -DE/DX = 0.0 ! ! D51 D(10,8,17,16) -166.8854 -DE/DX = 0.0 ! ! D52 D(10,8,17,21) -51.9697 -DE/DX = 0.0 ! ! D53 D(4,12,13,14) 109.5143 -DE/DX = 0.0 ! ! D54 D(4,12,13,23) -71.1225 -DE/DX = 0.0 ! ! D55 D(17,12,13,14) 1.2525 -DE/DX = 0.0 ! ! D56 D(17,12,13,23) -179.3842 -DE/DX = 0.0 ! ! D57 D(18,12,13,14) -155.2873 -DE/DX = 0.0 ! ! D58 D(18,12,13,23) 24.076 -DE/DX = 0.0 ! ! D59 D(4,12,17,8) -0.006 -DE/DX = 0.0 ! ! D60 D(4,12,17,16) -104.6699 -DE/DX = 0.0 ! ! D61 D(4,12,17,21) 100.0266 -DE/DX = 0.0 ! ! D62 D(13,12,17,8) 104.6856 -DE/DX = 0.0 ! ! D63 D(13,12,17,16) 0.0217 -DE/DX = 0.0 ! ! D64 D(13,12,17,21) -155.2818 -DE/DX = 0.0 ! ! D65 D(18,12,17,8) -100.0665 -DE/DX = 0.0 ! ! D66 D(18,12,17,16) 155.2696 -DE/DX = 0.0 ! ! D67 D(18,12,17,21) -0.0339 -DE/DX = 0.0 ! ! D68 D(12,13,14,15) -1.2789 -DE/DX = 0.0 ! ! D69 D(12,13,14,19) 178.4235 -DE/DX = 0.0 ! ! D70 D(23,13,14,15) 179.3429 -DE/DX = 0.0 ! ! D71 D(23,13,14,19) -0.9547 -DE/DX = 0.0 ! ! D72 D(13,14,15,16) 0.0011 -DE/DX = 0.0 ! ! D73 D(13,14,15,20) 179.6772 -DE/DX = 0.0 ! ! D74 D(19,14,15,16) -179.6758 -DE/DX = 0.0 ! ! D75 D(19,14,15,20) 0.0003 -DE/DX = 0.0 ! ! D76 D(14,15,16,17) 1.2872 -DE/DX = 0.0 ! ! D77 D(14,15,16,22) -179.3359 -DE/DX = 0.0 ! ! D78 D(20,15,16,17) -178.4144 -DE/DX = 0.0 ! ! D79 D(20,15,16,22) 0.9624 -DE/DX = 0.0 ! ! D80 D(15,16,17,8) -109.5169 -DE/DX = 0.0 ! ! D81 D(15,16,17,12) -1.2839 -DE/DX = 0.0 ! ! D82 D(15,16,17,21) 155.3079 -DE/DX = 0.0 ! ! D83 D(22,16,17,8) 71.1212 -DE/DX = 0.0 ! ! D84 D(22,16,17,12) 179.3542 -DE/DX = 0.0 ! ! D85 D(22,16,17,21) -24.054 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-291|Freq|RPM6|ZDO|C11H10O2|FT614|31-Oct-201 6|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Ti tle Card Required||0,1|C,1.050313,-0.00048,1.401649|H,0.002985,-0.0001 ,1.732618|H,1.656177,-0.001108,2.334222|C,1.462791,-1.157892,0.506916| H,1.226705,-2.184305,0.737783|C,2.534364,-0.706087,-0.289725|H,3.18518 3,-1.330496,-0.877398|C,1.463868,1.157125,0.507751|H,1.228095,2.183544 ,0.738826|C,2.534922,0.705,-0.289287|H,3.18619,1.329249,-0.876637|C,-0 .055611,-0.698282,-0.928101|C,-1.137209,-1.465064,-0.25419|C,-2.231404 ,-0.665986,0.393146|C,-2.230983,0.667171,0.393236|C,-1.136276,1.465658 ,-0.254025|C,-0.055371,0.698313,-0.928166|H,0.463966,-1.246559,-1.7185 88|H,-3.021513,-1.263952,0.85429|H,-3.020711,1.265574,0.854465|H,0.464 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File lengths (MBytes): RWF= 39 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 31 16:18:05 2016.