Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8548. 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 06-Feb-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\Exercise2try2\exo_TS2ndopt_PM6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts) freq pm6 geom=connectivity integral=grid=ultrafine p op=full gfprint ---------------------------------------------------------------------- 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=2,75=-5,140=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=1,75=-5,135=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 -0.55728 -0.47988 0. C -0.6055 0.92425 0.05212 C -1.56643 1.51086 0.87416 C -1.45336 -1.19564 0.78232 H 0.05441 -0.97552 -0.74796 H -0.02758 1.51788 -0.64808 H -1.74571 2.58605 0.83499 H -1.58839 -2.26614 0.63824 C -1.88294 -0.67601 2.12846 H -2.8721 -1.09946 2.39706 H -1.1731 -1.06343 2.88906 C -1.91771 0.86325 2.1917 H -1.19078 1.22057 2.95074 H -2.91036 1.21711 2.5345 C -4.96631 0.11391 1.086 H -6.00857 0.11692 0.74002 H -4.82197 0.05778 2.1726 O -4.31869 1.31303 0.58855 O -4.28744 -1.01364 0.46819 C -3.23567 0.90333 -0.22779 H -3.01375 1.65067 -0.96876 C -3.23219 -0.49602 -0.30686 H -2.93543 -1.1788 -1.07763 Add virtual bond connecting atoms C20 and C3 Dist= 3.95D+00. Add virtual bond connecting atoms C22 and C4 Dist= 4.16D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4059 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3883 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0859 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.394 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.0847 calculate D2E/DX2 analytically ! ! R6 R(3,7) 1.0907 calculate D2E/DX2 analytically ! ! R7 R(3,12) 1.5095 calculate D2E/DX2 analytically ! ! R8 R(3,20) 2.0904 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.0886 calculate D2E/DX2 analytically ! ! R10 R(4,9) 1.5055 calculate D2E/DX2 analytically ! ! R11 R(4,22) 2.2 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.109 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.1102 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.5409 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.1101 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.1082 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0982 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.0976 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.4508 calculate D2E/DX2 analytically ! ! R20 R(15,19) 1.4539 calculate D2E/DX2 analytically ! ! R21 R(18,20) 1.4168 calculate D2E/DX2 analytically ! ! R22 R(19,22) 1.4079 calculate D2E/DX2 analytically ! ! R23 R(20,21) 1.0755 calculate D2E/DX2 analytically ! ! R24 R(20,22) 1.4016 calculate D2E/DX2 analytically ! ! R25 R(22,23) 1.0716 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.1567 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.0456 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 121.0908 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 117.7606 calculate D2E/DX2 analytically ! ! A5 A(1,2,6) 120.288 calculate D2E/DX2 analytically ! ! A6 A(3,2,6) 121.1726 calculate D2E/DX2 analytically ! ! A7 A(2,3,7) 120.4602 calculate D2E/DX2 analytically ! ! A8 A(2,3,12) 119.6414 calculate D2E/DX2 analytically ! ! A9 A(2,3,20) 96.736 calculate D2E/DX2 analytically ! ! A10 A(7,3,12) 114.5816 calculate D2E/DX2 analytically ! ! A11 A(7,3,20) 97.8345 calculate D2E/DX2 analytically ! ! A12 A(12,3,20) 98.6033 calculate D2E/DX2 analytically ! ! A13 A(1,4,8) 120.8304 calculate D2E/DX2 analytically ! ! A14 A(1,4,9) 120.6692 calculate D2E/DX2 analytically ! ! A15 A(1,4,22) 94.5285 calculate D2E/DX2 analytically ! ! A16 A(8,4,9) 114.9844 calculate D2E/DX2 analytically ! ! A17 A(8,4,22) 98.448 calculate D2E/DX2 analytically ! ! A18 A(9,4,22) 95.8659 calculate D2E/DX2 analytically ! ! A19 A(4,9,10) 109.8319 calculate D2E/DX2 analytically ! ! A20 A(4,9,11) 108.0406 calculate D2E/DX2 analytically ! ! A21 A(4,9,12) 112.8237 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 105.7309 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 110.5698 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 109.567 calculate D2E/DX2 analytically ! ! A25 A(3,12,9) 112.7976 calculate D2E/DX2 analytically ! ! A26 A(3,12,13) 107.8381 calculate D2E/DX2 analytically ! ! A27 A(3,12,14) 109.9647 calculate D2E/DX2 analytically ! ! A28 A(9,12,13) 109.5617 calculate D2E/DX2 analytically ! ! A29 A(9,12,14) 110.6019 calculate D2E/DX2 analytically ! ! A30 A(13,12,14) 105.7994 calculate D2E/DX2 analytically ! ! A31 A(16,15,17) 115.9025 calculate D2E/DX2 analytically ! ! A32 A(16,15,18) 108.263 calculate D2E/DX2 analytically ! ! A33 A(16,15,19) 108.1432 calculate D2E/DX2 analytically ! ! A34 A(17,15,18) 108.8458 calculate D2E/DX2 analytically ! ! A35 A(17,15,19) 108.639 calculate D2E/DX2 analytically ! ! A36 A(18,15,19) 106.6702 calculate D2E/DX2 analytically ! ! A37 A(15,18,20) 107.445 calculate D2E/DX2 analytically ! ! A38 A(15,19,22) 107.3833 calculate D2E/DX2 analytically ! ! A39 A(3,20,18) 102.8639 calculate D2E/DX2 analytically ! ! A40 A(3,20,21) 89.7974 calculate D2E/DX2 analytically ! ! A41 A(3,20,22) 108.5376 calculate D2E/DX2 analytically ! ! A42 A(18,20,21) 110.7166 calculate D2E/DX2 analytically ! ! A43 A(18,20,22) 108.852 calculate D2E/DX2 analytically ! ! A44 A(21,20,22) 130.8711 calculate D2E/DX2 analytically ! ! A45 A(4,22,19) 102.5078 calculate D2E/DX2 analytically ! ! A46 A(4,22,20) 106.9522 calculate D2E/DX2 analytically ! ! A47 A(4,22,23) 85.9609 calculate D2E/DX2 analytically ! ! A48 A(19,22,20) 109.521 calculate D2E/DX2 analytically ! ! A49 A(19,22,23) 111.6705 calculate D2E/DX2 analytically ! ! A50 A(20,22,23) 132.6409 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,3) -0.9177 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,6) -170.9292 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,3) 169.5556 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,6) -0.456 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,8) 168.1613 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,9) -34.0476 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,22) 65.5171 calculate D2E/DX2 analytically ! ! D8 D(5,1,4,8) -2.2078 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,9) 155.5833 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,22) -104.852 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,7) -170.6678 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,12) 36.47 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,20) -67.4473 calculate D2E/DX2 analytically ! ! D14 D(6,2,3,7) -0.7494 calculate D2E/DX2 analytically ! ! D15 D(6,2,3,12) -153.6116 calculate D2E/DX2 analytically ! ! D16 D(6,2,3,20) 102.4712 calculate D2E/DX2 analytically ! ! D17 D(2,3,12,9) -35.5699 calculate D2E/DX2 analytically ! ! D18 D(2,3,12,13) 85.5474 calculate D2E/DX2 analytically ! ! D19 D(2,3,12,14) -159.5416 calculate D2E/DX2 analytically ! ! D20 D(7,3,12,9) 170.0476 calculate D2E/DX2 analytically ! ! D21 D(7,3,12,13) -68.8351 calculate D2E/DX2 analytically ! ! D22 D(7,3,12,14) 46.0759 calculate D2E/DX2 analytically ! ! D23 D(20,3,12,9) 67.2909 calculate D2E/DX2 analytically ! ! D24 D(20,3,12,13) -171.5918 calculate D2E/DX2 analytically ! ! D25 D(20,3,12,14) -56.6808 calculate D2E/DX2 analytically ! ! D26 D(2,3,20,18) 173.6929 calculate D2E/DX2 analytically ! ! D27 D(2,3,20,21) -75.0811 calculate D2E/DX2 analytically ! ! D28 D(2,3,20,22) 58.4689 calculate D2E/DX2 analytically ! ! D29 D(7,3,20,18) -64.1986 calculate D2E/DX2 analytically ! ! D30 D(7,3,20,21) 47.0274 calculate D2E/DX2 analytically ! ! D31 D(7,3,20,22) -179.4226 calculate D2E/DX2 analytically ! ! D32 D(12,3,20,18) 52.257 calculate D2E/DX2 analytically ! ! D33 D(12,3,20,21) 163.483 calculate D2E/DX2 analytically ! ! D34 D(12,3,20,22) -62.967 calculate D2E/DX2 analytically ! ! D35 D(1,4,9,10) 155.4566 calculate D2E/DX2 analytically ! ! D36 D(1,4,9,11) -89.6722 calculate D2E/DX2 analytically ! ! D37 D(1,4,9,12) 31.6076 calculate D2E/DX2 analytically ! ! D38 D(8,4,9,10) -45.5256 calculate D2E/DX2 analytically ! ! D39 D(8,4,9,11) 69.3456 calculate D2E/DX2 analytically ! ! D40 D(8,4,9,12) -169.3747 calculate D2E/DX2 analytically ! ! D41 D(22,4,9,10) 56.6439 calculate D2E/DX2 analytically ! ! D42 D(22,4,9,11) 171.5152 calculate D2E/DX2 analytically ! ! D43 D(22,4,9,12) -67.2051 calculate D2E/DX2 analytically ! ! D44 D(1,4,22,19) -173.2447 calculate D2E/DX2 analytically ! ! D45 D(1,4,22,20) -58.0659 calculate D2E/DX2 analytically ! ! D46 D(1,4,22,23) 75.4386 calculate D2E/DX2 analytically ! ! D47 D(8,4,22,19) 64.6481 calculate D2E/DX2 analytically ! ! D48 D(8,4,22,20) 179.8269 calculate D2E/DX2 analytically ! ! D49 D(8,4,22,23) -46.6686 calculate D2E/DX2 analytically ! ! D50 D(9,4,22,19) -51.744 calculate D2E/DX2 analytically ! ! D51 D(9,4,22,20) 63.4348 calculate D2E/DX2 analytically ! ! D52 D(9,4,22,23) -163.0607 calculate D2E/DX2 analytically ! ! D53 D(4,9,12,3) 2.2792 calculate D2E/DX2 analytically ! ! D54 D(4,9,12,13) -117.8526 calculate D2E/DX2 analytically ! ! D55 D(4,9,12,14) 125.8991 calculate D2E/DX2 analytically ! ! D56 D(10,9,12,3) -121.1619 calculate D2E/DX2 analytically ! ! D57 D(10,9,12,13) 118.7064 calculate D2E/DX2 analytically ! ! D58 D(10,9,12,14) 2.458 calculate D2E/DX2 analytically ! ! D59 D(11,9,12,3) 122.6886 calculate D2E/DX2 analytically ! ! D60 D(11,9,12,13) 2.5568 calculate D2E/DX2 analytically ! ! D61 D(11,9,12,14) -113.6916 calculate D2E/DX2 analytically ! ! D62 D(16,15,18,20) -119.8427 calculate D2E/DX2 analytically ! ! D63 D(17,15,18,20) 113.3799 calculate D2E/DX2 analytically ! ! D64 D(19,15,18,20) -3.6677 calculate D2E/DX2 analytically ! ! D65 D(16,15,19,22) 119.305 calculate D2E/DX2 analytically ! ! D66 D(17,15,19,22) -114.1348 calculate D2E/DX2 analytically ! ! D67 D(18,15,19,22) 3.0499 calculate D2E/DX2 analytically ! ! D68 D(15,18,20,3) -112.0516 calculate D2E/DX2 analytically ! ! D69 D(15,18,20,21) 153.2167 calculate D2E/DX2 analytically ! ! D70 D(15,18,20,22) 2.9454 calculate D2E/DX2 analytically ! ! D71 D(15,19,22,4) 112.0043 calculate D2E/DX2 analytically ! ! D72 D(15,19,22,20) -1.2945 calculate D2E/DX2 analytically ! ! D73 D(15,19,22,23) -157.3935 calculate D2E/DX2 analytically ! ! D74 D(3,20,22,4) -0.1572 calculate D2E/DX2 analytically ! ! D75 D(3,20,22,19) 110.2253 calculate D2E/DX2 analytically ! ! D76 D(3,20,22,23) -100.5616 calculate D2E/DX2 analytically ! ! D77 D(18,20,22,4) -111.4186 calculate D2E/DX2 analytically ! ! D78 D(18,20,22,19) -1.0361 calculate D2E/DX2 analytically ! ! D79 D(18,20,22,23) 148.177 calculate D2E/DX2 analytically ! ! D80 D(21,20,22,4) 106.416 calculate D2E/DX2 analytically ! ! D81 D(21,20,22,19) -143.2015 calculate D2E/DX2 analytically ! ! D82 D(21,20,22,23) 6.0116 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 -0.557276 -0.479876 0.000000 2 6 0 -0.605501 0.924254 0.052121 3 6 0 -1.566431 1.510861 0.874156 4 6 0 -1.453364 -1.195635 0.782321 5 1 0 0.054407 -0.975515 -0.747959 6 1 0 -0.027581 1.517880 -0.648082 7 1 0 -1.745710 2.586055 0.834994 8 1 0 -1.588387 -2.266142 0.638243 9 6 0 -1.882940 -0.676005 2.128462 10 1 0 -2.872100 -1.099458 2.397058 11 1 0 -1.173098 -1.063430 2.889055 12 6 0 -1.917710 0.863246 2.191696 13 1 0 -1.190785 1.220566 2.950740 14 1 0 -2.910356 1.217109 2.534496 15 6 0 -4.966311 0.113914 1.085996 16 1 0 -6.008574 0.116916 0.740017 17 1 0 -4.821973 0.057778 2.172595 18 8 0 -4.318690 1.313032 0.588549 19 8 0 -4.287437 -1.013640 0.468186 20 6 0 -3.235668 0.903328 -0.227789 21 1 0 -3.013754 1.650669 -0.968763 22 6 0 -3.232192 -0.496021 -0.306859 23 1 0 -2.935433 -1.178797 -1.077628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405924 0.000000 3 C 2.396993 1.394000 0.000000 4 C 1.388276 2.397080 2.710413 0.000000 5 H 1.085936 2.164423 3.382372 2.159533 0.000000 6 H 2.166014 1.084743 2.164559 3.382613 2.496741 7 H 3.392569 2.162071 1.090741 3.793339 4.293127 8 H 2.159002 3.389429 3.784427 1.088566 2.507199 9 C 2.515194 2.916140 2.540835 1.505539 3.480922 10 H 3.389422 3.838178 3.292076 2.151613 4.297783 11 H 3.011048 3.510164 3.292644 2.129403 3.839579 12 C 2.908314 2.510656 1.509541 2.537902 3.988967 13 H 3.464059 2.971927 2.130160 3.257148 4.478130 14 H 3.852326 3.400045 2.156190 3.318776 4.936794 15 C 4.579472 4.554362 3.681782 3.761374 5.455076 16 H 5.533574 5.506196 4.657651 4.740730 6.337761 17 H 4.816314 4.798523 3.794199 3.853756 5.777232 18 O 4.208223 3.771827 2.774101 3.813273 5.113480 19 O 3.797131 4.181530 3.733871 2.857232 4.509110 20 C 3.023065 2.645102 2.090390 2.933015 3.824294 21 H 3.392935 2.714694 2.347475 3.688165 4.044652 22 C 2.692508 3.007583 2.863063 2.200000 3.350555 23 H 2.702851 3.335827 3.594146 2.378281 3.014821 6 7 8 9 10 6 H 0.000000 7 H 2.508482 0.000000 8 H 4.290637 4.858732 0.000000 9 C 3.995583 3.511827 2.199102 0.000000 10 H 4.920836 4.158342 2.470324 1.109006 0.000000 11 H 4.526225 4.226795 2.585563 1.110169 1.769171 12 C 3.473539 2.199613 3.509236 1.540942 2.192086 13 H 3.793805 2.578543 4.202721 2.179954 2.918201 14 H 4.304609 2.473605 4.180480 2.191878 2.320956 15 C 5.419336 4.067770 4.156383 3.349311 2.752612 16 H 6.297761 4.927238 5.022686 4.424631 3.750043 17 H 5.751027 4.200566 4.267425 3.029571 2.278505 18 O 4.470440 2.881241 4.501945 3.501497 3.344164 19 O 5.079471 4.421847 2.980361 2.941449 2.393970 20 C 3.293348 2.486172 3.675471 3.142624 3.321619 21 H 3.006277 2.395083 4.467163 4.035462 4.348795 22 C 3.800232 3.607305 2.593962 2.789922 2.793738 23 H 3.989007 4.387217 2.437430 3.411679 3.476169 11 12 13 14 15 11 H 0.000000 12 C 2.180100 0.000000 13 H 2.284897 1.110065 0.000000 14 H 2.888708 1.108186 1.769236 0.000000 15 C 4.361837 3.328369 4.353912 2.746296 0.000000 16 H 5.421569 4.404492 5.414465 3.745602 1.098191 17 H 3.883904 3.013949 3.891415 2.264796 1.097580 18 O 4.564499 2.921830 3.920751 2.404021 1.450776 19 O 3.944895 3.479769 4.554559 3.337998 1.453938 20 C 4.223393 2.755454 3.792787 2.799019 2.311781 21 H 5.063310 3.436546 4.344043 3.531500 3.224303 22 C 3.843916 3.133408 4.210221 3.333420 2.306347 23 H 4.342086 3.986750 5.002848 4.334563 3.236794 16 17 18 19 20 16 H 0.000000 17 H 1.861128 0.000000 18 O 2.075896 2.082825 0.000000 19 O 2.077104 2.082949 2.329993 0.000000 20 C 3.040411 2.998860 1.416757 2.294638 0.000000 21 H 3.773761 3.959178 2.059630 3.284149 1.075550 22 C 3.029841 2.996963 2.292358 1.407894 1.401585 23 H 3.798276 3.956274 3.301327 2.060275 2.268835 21 22 23 21 H 0.000000 22 C 2.257014 0.000000 23 H 2.832643 1.071603 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.047440 -0.638256 -0.727430 2 6 0 1.999215 0.765874 -0.675309 3 6 0 1.038285 1.352481 0.146726 4 6 0 1.151352 -1.354015 0.054891 5 1 0 2.659123 -1.133895 -1.475389 6 1 0 2.577135 1.359500 -1.375512 7 1 0 0.859006 2.427675 0.107564 8 1 0 1.016330 -2.424522 -0.089187 9 6 0 0.721776 -0.834385 1.401032 10 1 0 -0.267384 -1.257838 1.669628 11 1 0 1.431618 -1.221810 2.161625 12 6 0 0.687006 0.704866 1.464266 13 1 0 1.413931 1.062186 2.223310 14 1 0 -0.305640 1.058729 1.807066 15 6 0 -2.361595 -0.044466 0.358566 16 1 0 -3.403858 -0.041465 0.012587 17 1 0 -2.217257 -0.100602 1.445165 18 8 0 -1.713974 1.154652 -0.138881 19 8 0 -1.682721 -1.172020 -0.259244 20 6 0 -0.630952 0.744948 -0.955219 21 1 0 -0.409038 1.492289 -1.696193 22 6 0 -0.627476 -0.654401 -1.034289 23 1 0 -0.330717 -1.337177 -1.805058 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9003419 1.0970176 1.0224697 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 3.869101240063 -1.206128379531 -1.374643711299 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 C2 Shell 2 SP 6 bf 5 - 8 3.777968695111 1.447292758190 -1.276149295527 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 C3 Shell 3 SP 6 bf 9 - 12 1.962073952435 2.555818992143 0.277271726119 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 C4 Shell 4 SP 6 bf 13 - 16 2.175740585093 -2.558717187169 0.103728726706 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 17 - 17 5.025014767473 -2.142750131537 -2.788081379926 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 H6 Shell 6 S 6 bf 18 - 18 4.870079009515 2.569083530246 -2.599341202952 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 H7 Shell 7 S 6 bf 19 - 19 1.623285356509 4.587641127744 0.203266271303 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 H8 Shell 8 S 6 bf 20 - 20 1.920584476324 -4.581682288797 -0.168539235068 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 C9 Shell 9 SP 6 bf 21 - 24 1.363959405984 -1.576758950377 2.647566552955 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 H10 Shell 10 S 6 bf 25 - 25 -0.505281944171 -2.376969504304 3.155139433343 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 H11 Shell 11 S 6 bf 26 - 26 2.705366522168 -2.308885843532 4.084879021545 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 1.298253077823 1.332003876957 2.767061495242 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 H13 Shell 13 S 6 bf 31 - 31 2.671942119174 2.007241078748 4.201446778052 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 H14 Shell 14 S 6 bf 32 - 32 -0.577576135642 2.000707680494 3.414859613595 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 C15 Shell 15 SP 6 bf 33 - 36 -4.462767632616 -0.084029475997 0.677591310110 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 H16 Shell 16 S 6 bf 37 - 37 -6.432359262129 -0.078356890916 0.023785752380 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 H17 Shell 17 S 6 bf 38 - 38 -4.190008321970 -0.190111090569 2.730965836377 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 O18 Shell 18 SP 6 bf 39 - 42 -3.238941733581 2.181975376641 -0.262447285516 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 O19 Shell 19 SP 6 bf 43 - 46 -3.179881290604 -2.214797493234 -0.489900392048 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 C20 Shell 20 SP 6 bf 47 - 50 -1.192326611158 1.407747408442 -1.805102537383 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 H21 Shell 21 S 6 bf 51 - 51 -0.772970193395 2.820017305687 -3.205340468972 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 C22 Shell 22 SP 6 bf 52 - 55 -1.185757422636 -1.236638964643 -1.954523182711 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 H23 Shell 23 S 6 bf 56 - 56 -0.624963940969 -2.526898508612 -3.411065504429 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 There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.3270543631 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = -0.538080966282E-02 A.U. after 18 cycles NFock= 17 Conv=0.67D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.20D-02 Max=1.10D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.20D-03 Max=3.65D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.93D-04 Max=9.17D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.67D-04 Max=2.78D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.95D-05 Max=4.23D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=9.05D-06 Max=8.23D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.60D-06 Max=1.98D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 68 RMS=3.69D-07 Max=6.18D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 48 RMS=1.02D-07 Max=1.59D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 6 RMS=1.79D-08 Max=1.69D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.73D-09 Max=2.57D-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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17005 -1.08383 -1.06211 -0.97197 -0.94783 Alpha occ. eigenvalues -- -0.94333 -0.87099 -0.80597 -0.78349 -0.76455 Alpha occ. eigenvalues -- -0.65776 -0.64646 -0.62457 -0.59957 -0.57209 Alpha occ. eigenvalues -- -0.57099 -0.55803 -0.52420 -0.50350 -0.50064 Alpha occ. eigenvalues -- -0.49229 -0.49001 -0.47442 -0.46332 -0.43319 Alpha occ. eigenvalues -- -0.42418 -0.42252 -0.39269 -0.31135 -0.29868 Alpha virt. eigenvalues -- 0.00731 0.01861 0.05881 0.07886 0.08652 Alpha virt. eigenvalues -- 0.10953 0.15055 0.15323 0.15880 0.16587 Alpha virt. eigenvalues -- 0.17773 0.17933 0.18461 0.18513 0.19411 Alpha virt. eigenvalues -- 0.20264 0.20732 0.20877 0.21395 0.21798 Alpha virt. eigenvalues -- 0.22345 0.23072 0.23461 0.23713 0.23927 Alpha virt. eigenvalues -- 0.23999 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17005 -1.08383 -1.06211 -0.97197 -0.94783 1 1 C 1S 0.04962 0.35356 -0.02953 0.12585 0.44048 2 1PX -0.02359 -0.09005 0.01129 -0.01060 -0.01178 3 1PY 0.00783 0.05848 0.00895 0.04125 0.04567 4 1PZ 0.01365 0.07634 -0.00643 -0.03947 -0.00377 5 2 C 1S 0.05044 0.35511 0.00036 0.15018 0.30909 6 1PX -0.02407 -0.08818 -0.00659 -0.01879 0.03736 7 1PY -0.00979 -0.06877 0.01397 -0.02184 -0.13648 8 1PZ 0.01321 0.07170 0.00176 -0.03539 -0.04502 9 3 C 1S 0.07806 0.35345 0.03436 0.01260 -0.08118 10 1PX -0.01897 0.04267 -0.01908 0.01703 0.11542 11 1PY -0.02654 -0.10667 0.00676 0.00856 -0.02716 12 1PZ -0.00023 0.00277 -0.00289 -0.13345 -0.13342 13 4 C 1S 0.07268 0.34504 -0.05649 -0.04144 0.16569 14 1PX -0.01766 0.03442 0.01174 0.02146 0.13067 15 1PY 0.02504 0.11040 -0.00200 0.00445 0.03671 16 1PZ 0.00237 0.01044 0.00234 -0.12999 -0.13609 17 5 H 1S 0.01241 0.10580 -0.01083 0.05919 0.19054 18 6 H 1S 0.01269 0.10646 0.00178 0.06982 0.12998 19 7 H 1S 0.02829 0.11413 0.02292 0.01285 -0.05969 20 8 H 1S 0.02583 0.10964 -0.02827 -0.01270 0.05855 21 9 C 1S 0.07994 0.32171 -0.03616 -0.31793 -0.21795 22 1PX -0.01145 0.03451 0.00241 0.00606 0.03988 23 1PY 0.01420 0.05517 0.01234 -0.04716 -0.08163 24 1PZ -0.02243 -0.07592 0.01336 -0.03490 -0.06457 25 10 H 1S 0.04692 0.11178 -0.02392 -0.14769 -0.10460 26 11 H 1S 0.02476 0.12444 -0.01354 -0.14546 -0.09415 27 12 C 1S 0.08156 0.32569 0.01363 -0.29375 -0.33889 28 1PX -0.01146 0.03555 -0.00729 0.00596 0.02293 29 1PY -0.01178 -0.04459 0.01724 0.06505 0.01435 30 1PZ -0.02463 -0.08235 -0.00729 -0.04006 -0.01805 31 13 H 1S 0.02530 0.12717 0.00426 -0.13406 -0.14975 32 14 H 1S 0.04718 0.11355 0.01697 -0.13781 -0.15945 33 15 C 1S 0.33182 -0.11839 0.01471 -0.35091 0.27646 34 1PX 0.15147 -0.02303 0.00041 0.02451 -0.03245 35 1PY 0.00537 0.00596 0.25026 0.00035 0.01698 36 1PZ -0.11796 0.04141 0.00948 -0.04407 0.00095 37 16 H 1S 0.10116 -0.04716 0.00526 -0.15810 0.13631 38 17 H 1S 0.10827 -0.02738 0.00481 -0.18282 0.11068 39 18 O 1S 0.46214 -0.12331 0.63342 -0.05027 0.07460 40 1PX 0.05892 0.03812 0.05355 0.16741 -0.15300 41 1PY -0.20675 0.04939 -0.09275 0.05959 -0.06387 42 1PZ -0.04106 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0.01120 -0.00262 36 1PZ 0.09203 -0.00194 -0.00880 -0.00261 0.02536 37 16 H 1S -0.00022 -0.02295 -0.00791 0.00040 -0.00361 38 17 H 1S -0.13084 -0.04732 -0.01198 0.00401 -0.03051 39 18 O 1S 0.00391 -0.01039 0.02140 -0.00471 0.00090 40 1PX -0.01092 0.04777 0.02770 0.00483 -0.01497 41 1PY -0.01340 0.06465 -0.03119 0.01203 -0.01413 42 1PZ -0.00977 -0.06752 0.00119 -0.00224 0.00552 43 19 O 1S 0.00248 0.00705 -0.02436 0.00439 0.00120 44 1PX -0.01156 0.05447 0.01513 -0.00311 -0.01433 45 1PY 0.01109 -0.02187 -0.06714 0.00931 0.01257 46 1PZ -0.01069 -0.04876 -0.04973 0.00402 0.00608 47 20 C 1S 0.03703 -0.32840 -0.00237 -0.02782 0.05733 48 1PX 0.01451 -0.05536 0.06295 -0.03600 0.00794 49 1PY 0.04002 -0.38474 0.22766 -0.06427 0.06347 50 1PZ -0.02906 0.27928 -0.20963 0.03360 -0.03784 51 21 H 1S -0.07828 0.64720 -0.27132 0.08669 -0.10728 52 22 C 1S 0.02983 -0.22665 -0.22100 0.02297 0.05576 53 1PX 0.01321 -0.02011 -0.11825 0.03572 0.01416 54 1PY -0.01999 0.13684 0.40462 -0.05488 -0.05643 55 1PZ 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0.86242 27 12 C 1S 1.08642 28 1PX 1.14229 29 1PY 0.99790 30 1PZ 1.03399 31 13 H 1S 0.86201 32 14 H 1S 0.85764 33 15 C 1S 1.12627 34 1PX 0.96824 35 1PY 0.69078 36 1PZ 1.00611 37 16 H 1S 0.87174 38 17 H 1S 0.87614 39 18 O 1S 1.85764 40 1PX 1.48836 41 1PY 1.39052 42 1PZ 1.69478 43 19 O 1S 1.85642 44 1PX 1.48809 45 1PY 1.40343 46 1PZ 1.67212 47 20 C 1S 1.13293 48 1PX 0.90079 49 1PY 0.98237 50 1PZ 0.97387 51 21 H 1S 0.82493 52 22 C 1S 1.13156 53 1PX 0.90767 54 1PY 0.97132 55 1PZ 0.98477 56 23 H 1S 0.82173 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.189542 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.213453 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.068953 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.093079 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.858773 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857036 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 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0.862012 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.857639 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.791409 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.871740 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.876144 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.431289 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.420052 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.989973 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.824931 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 3.995322 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.821733 Mulliken charges: 1 1 C -0.189542 2 C -0.213453 3 C -0.068953 4 C -0.093079 5 H 0.141227 6 H 0.142964 7 H 0.129355 8 H 0.130216 9 C -0.255997 10 H 0.142528 11 H 0.137582 12 C -0.260605 13 H 0.137988 14 H 0.142361 15 C 0.208591 16 H 0.128260 17 H 0.123856 18 O -0.431289 19 O -0.420052 20 C 0.010027 21 H 0.175069 22 C 0.004678 23 H 0.178267 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.048315 2 C -0.070488 3 C 0.060402 4 C 0.037137 9 C 0.024114 12 C 0.019744 15 C 0.460707 18 O -0.431289 19 O -0.420052 20 C 0.185096 22 C 0.182945 APT charges: 1 1 C -0.189542 2 C -0.213453 3 C -0.068953 4 C -0.093079 5 H 0.141227 6 H 0.142964 7 H 0.129355 8 H 0.130216 9 C -0.255997 10 H 0.142528 11 H 0.137582 12 C -0.260605 13 H 0.137988 14 H 0.142361 15 C 0.208591 16 H 0.128260 17 H 0.123856 18 O -0.431289 19 O -0.420052 20 C 0.010027 21 H 0.175069 22 C 0.004678 23 H 0.178267 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.048315 2 C -0.070488 3 C 0.060402 4 C 0.037137 9 C 0.024114 12 C 0.019744 15 C 0.460707 18 O -0.431289 19 O -0.420052 20 C 0.185096 22 C 0.182945 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0781 Y= -0.0534 Z= 0.2317 Tot= 0.2503 N-N= 3.833270543631D+02 E-N=-6.903873897273D+02 KE=-3.754827800009D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.170054 -1.024506 2 O -1.083826 -1.115289 3 O -1.062111 -0.869324 4 O -0.971971 -0.974091 5 O -0.947835 -0.967734 6 O -0.943334 -0.979268 7 O -0.870992 -0.804250 8 O -0.805969 -0.745579 9 O -0.783489 -0.807645 10 O -0.764547 -0.793119 11 O -0.657759 -0.622111 12 O -0.646464 -0.619298 13 O -0.624568 -0.617683 14 O -0.599575 -0.643039 15 O -0.572094 -0.473175 16 O -0.570987 -0.539588 17 O -0.558032 -0.580561 18 O -0.524205 -0.499438 19 O -0.503497 -0.521396 20 O -0.500638 -0.471394 21 O -0.492294 -0.516292 22 O -0.490005 -0.351032 23 O -0.474422 -0.404861 24 O -0.463322 -0.466757 25 O -0.433185 -0.424538 26 O -0.424183 -0.436525 27 O -0.422518 -0.442253 28 O -0.392693 -0.386066 29 O -0.311352 -0.357841 30 O -0.298681 -0.319486 31 V 0.007311 -0.290944 32 V 0.018609 -0.291325 33 V 0.058810 -0.187827 34 V 0.078858 -0.152359 35 V 0.086521 -0.258726 36 V 0.109534 -0.133792 37 V 0.150547 -0.219150 38 V 0.153227 -0.228994 39 V 0.158802 -0.148371 40 V 0.165867 -0.165000 41 V 0.177729 -0.273193 42 V 0.179327 -0.222308 43 V 0.184614 -0.186381 44 V 0.185127 -0.245953 45 V 0.194108 -0.229395 46 V 0.202643 -0.265703 47 V 0.207317 -0.258936 48 V 0.208769 -0.244611 49 V 0.213952 -0.269519 50 V 0.217980 -0.266535 51 V 0.223452 -0.252263 52 V 0.230718 -0.263769 53 V 0.234613 -0.250537 54 V 0.237126 -0.260194 55 V 0.239266 -0.217663 56 V 0.239995 -0.246970 Total kinetic energy from orbitals=-3.754827800009D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 82.171 1.605 83.821 -9.843 0.838 46.345 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 0.000013854 0.000013647 -0.000012092 2 6 0.000012879 -0.000011069 -0.000013473 3 6 -0.000012357 0.000010936 0.000012072 4 6 -0.000789862 0.000293741 -0.000463061 5 1 -0.000000055 0.000000133 -0.000000561 6 1 0.000000787 0.000000120 -0.000000021 7 1 0.000001519 -0.000000143 0.000001946 8 1 0.000000252 -0.000000205 0.000000732 9 6 0.000001727 -0.000001473 0.000000075 10 1 -0.000000190 -0.000000299 0.000000358 11 1 0.000000430 -0.000000329 -0.000000316 12 6 -0.000000108 0.000000794 -0.000001664 13 1 -0.000001156 0.000000136 0.000000991 14 1 -0.000001063 0.000002827 -0.000002873 15 6 -0.000000301 -0.000000293 0.000001312 16 1 0.000000237 -0.000000044 -0.000000336 17 1 -0.000000273 -0.000001523 -0.000000814 18 8 0.000000030 -0.000001954 -0.000003541 19 8 -0.000002440 -0.000000517 0.000003354 20 6 -0.000001092 0.000020671 0.000005786 21 1 0.000002332 -0.000001760 0.000002733 22 6 0.000775506 -0.000322258 0.000470427 23 1 -0.000000657 -0.000001141 -0.000001034 ------------------------------------------------------------------- Cartesian Forces: Max 0.000789862 RMS 0.000163881 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000819349 RMS 0.000070807 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 --- -0.10296 0.00103 0.00313 0.00400 0.00435 Eigenvalues --- 0.01074 0.01195 0.01343 0.01697 0.01952 Eigenvalues --- 0.02261 0.02340 0.02532 0.02941 0.02982 Eigenvalues --- 0.03117 0.03274 0.03378 0.03749 0.04143 Eigenvalues --- 0.04602 0.04683 0.05636 0.05734 0.06144 Eigenvalues --- 0.06635 0.06669 0.07056 0.07122 0.07699 Eigenvalues --- 0.08425 0.08552 0.08918 0.09470 0.10323 Eigenvalues --- 0.10387 0.10517 0.11640 0.14430 0.20549 Eigenvalues --- 0.23702 0.24235 0.24516 0.25061 0.25137 Eigenvalues --- 0.25176 0.26316 0.26392 0.26712 0.26789 Eigenvalues --- 0.26948 0.27616 0.28471 0.31275 0.32250 Eigenvalues --- 0.32738 0.34496 0.34895 0.37296 0.42372 Eigenvalues --- 0.48440 0.50957 0.58398 Eigenvectors required to have negative eigenvalues: R8 R11 R24 R1 R4 1 0.61182 0.56742 -0.16619 0.16196 -0.15332 R2 D81 D79 D69 D80 1 -0.14176 -0.13483 0.13196 0.11318 -0.10405 RFO step: Lambda0=2.970209815D-06 Lambda=-1.05812290D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01653313 RMS(Int)= 0.00028245 Iteration 2 RMS(Cart)= 0.00024609 RMS(Int)= 0.00018080 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00018080 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65681 -0.00002 0.00000 0.00062 0.00086 2.65767 R2 2.62346 0.00003 0.00000 0.00443 0.00453 2.62799 R3 2.05212 0.00000 0.00000 -0.00108 -0.00108 2.05104 R4 2.63428 -0.00001 0.00000 -0.00632 -0.00620 2.62808 R5 2.04987 0.00000 0.00000 0.00114 0.00114 2.05101 R6 2.06120 0.00000 0.00000 -0.00238 -0.00238 2.05883 R7 2.85262 -0.00002 0.00000 -0.00410 -0.00409 2.84852 R8 3.95027 -0.00012 0.00000 0.09845 0.09837 4.04864 R9 2.05709 0.00000 0.00000 0.00172 0.00172 2.05881 R10 2.84506 0.00000 0.00000 0.00337 0.00336 2.84842 R11 4.15740 -0.00082 0.00000 -0.10668 -0.10674 4.05066 R12 2.09572 0.00000 0.00000 -0.00075 -0.00075 2.09497 R13 2.09792 0.00000 0.00000 -0.00010 -0.00010 2.09781 R14 2.91196 -0.00001 0.00000 0.00012 0.00012 2.91207 R15 2.09772 0.00000 0.00000 0.00014 0.00014 2.09786 R16 2.09417 0.00000 0.00000 0.00073 0.00073 2.09490 R17 2.07528 0.00000 0.00000 0.00000 0.00000 2.07528 R18 2.07413 0.00000 0.00000 -0.00004 -0.00004 2.07409 R19 2.74157 0.00000 0.00000 0.00295 0.00284 2.74441 R20 2.74755 0.00000 0.00000 -0.00295 -0.00306 2.74449 R21 2.67728 -0.00001 0.00000 -0.00810 -0.00806 2.66923 R22 2.66053 0.00001 0.00000 0.00849 0.00853 2.66907 R23 2.03249 0.00000 0.00000 -0.00417 -0.00417 2.02833 R24 2.64861 0.00005 0.00000 -0.00183 -0.00193 2.64668 R25 2.02504 0.00000 0.00000 0.00317 0.00317 2.02821 A1 2.06222 0.00001 0.00000 -0.00396 -0.00385 2.05837 A2 2.09519 0.00000 0.00000 0.00187 0.00183 2.09702 A3 2.11343 -0.00001 0.00000 0.00117 0.00110 2.11454 A4 2.05531 -0.00003 0.00000 0.00275 0.00288 2.05819 A5 2.09942 0.00001 0.00000 -0.00230 -0.00235 2.09707 A6 2.11486 0.00002 0.00000 -0.00016 -0.00023 2.11463 A7 2.10243 -0.00001 0.00000 0.00448 0.00433 2.10676 A8 2.08814 0.00004 0.00000 0.00937 0.00878 2.09692 A9 1.68836 -0.00005 0.00000 -0.01892 -0.01882 1.66954 A10 1.99983 -0.00002 0.00000 0.00432 0.00411 2.00393 A11 1.70753 0.00008 0.00000 0.00170 0.00168 1.70922 A12 1.72095 -0.00006 0.00000 -0.02266 -0.02249 1.69846 A13 2.10889 0.00000 0.00000 -0.00211 -0.00214 2.10675 A14 2.10608 -0.00001 0.00000 -0.00811 -0.00873 2.09735 A15 1.64983 0.00004 0.00000 0.01925 0.01936 1.66919 A16 2.00686 0.00000 0.00000 -0.00272 -0.00281 2.00405 A17 1.71824 -0.00005 0.00000 -0.00910 -0.00916 1.70908 A18 1.67318 0.00003 0.00000 0.02427 0.02446 1.69763 A19 1.91693 -0.00002 0.00000 0.00120 0.00121 1.91814 A20 1.88566 0.00002 0.00000 -0.00174 -0.00175 1.88392 A21 1.96914 0.00000 0.00000 -0.00045 -0.00045 1.96869 A22 1.84535 0.00000 0.00000 0.00056 0.00056 1.84591 A23 1.92981 0.00001 0.00000 0.00039 0.00039 1.93020 A24 1.91230 -0.00001 0.00000 0.00006 0.00005 1.91235 A25 1.96869 -0.00002 0.00000 0.00004 0.00005 1.96874 A26 1.88213 -0.00001 0.00000 0.00147 0.00148 1.88361 A27 1.91925 0.00002 0.00000 -0.00089 -0.00090 1.91834 A28 1.91221 0.00003 0.00000 0.00008 0.00006 1.91227 A29 1.93037 -0.00002 0.00000 -0.00018 -0.00017 1.93020 A30 1.84655 0.00000 0.00000 -0.00050 -0.00050 1.84605 A31 2.02288 0.00000 0.00000 -0.00010 -0.00011 2.02277 A32 1.88955 -0.00001 0.00000 -0.00096 -0.00094 1.88860 A33 1.88745 0.00000 0.00000 0.00108 0.00110 1.88855 A34 1.89972 0.00001 0.00000 -0.00185 -0.00182 1.89790 A35 1.89611 0.00000 0.00000 0.00174 0.00177 1.89788 A36 1.86175 0.00001 0.00000 0.00013 0.00001 1.86176 A37 1.87527 0.00000 0.00000 -0.00082 -0.00074 1.87453 A38 1.87419 0.00001 0.00000 0.00023 0.00030 1.87449 A39 1.79531 0.00001 0.00000 -0.00477 -0.00465 1.79066 A40 1.56726 0.00003 0.00000 -0.03277 -0.03237 1.53489 A41 1.89434 -0.00006 0.00000 -0.01286 -0.01300 1.88134 A42 1.93237 0.00000 0.00000 0.00862 0.00796 1.94032 A43 1.89983 0.00001 0.00000 0.00624 0.00612 1.90595 A44 2.28413 0.00000 0.00000 0.01737 0.01652 2.30065 A45 1.78910 -0.00003 0.00000 0.00143 0.00153 1.79063 A46 1.86667 0.00011 0.00000 0.01430 0.01415 1.88082 A47 1.50030 -0.00006 0.00000 0.03294 0.03330 1.53360 A48 1.91150 -0.00002 0.00000 -0.00532 -0.00540 1.90610 A49 1.94902 0.00001 0.00000 -0.00771 -0.00830 1.94072 A50 2.31502 0.00000 0.00000 -0.01287 -0.01382 2.30120 D1 -0.01602 0.00002 0.00000 0.01585 0.01585 -0.00017 D2 -2.98328 0.00003 0.00000 0.01404 0.01398 -2.96930 D3 2.95930 0.00002 0.00000 0.00985 0.00992 2.96922 D4 -0.00796 0.00003 0.00000 0.00804 0.00805 0.00009 D5 2.93497 0.00001 0.00000 0.01680 0.01688 2.95185 D6 -0.59424 -0.00001 0.00000 -0.02301 -0.02291 -0.61715 D7 1.14349 0.00004 0.00000 0.01591 0.01602 1.15951 D8 -0.03853 0.00001 0.00000 0.02280 0.02281 -0.01573 D9 2.71544 -0.00001 0.00000 -0.01701 -0.01698 2.69846 D10 -1.83001 0.00005 0.00000 0.02191 0.02194 -1.80807 D11 -2.97872 0.00003 0.00000 0.02633 0.02629 -2.95243 D12 0.63652 0.00000 0.00000 -0.01836 -0.01847 0.61805 D13 -1.17718 0.00008 0.00000 0.01757 0.01747 -1.15971 D14 -0.01308 0.00001 0.00000 0.02794 0.02796 0.01488 D15 -2.68103 -0.00002 0.00000 -0.01676 -0.01680 -2.69783 D16 1.78846 0.00007 0.00000 0.01917 0.01914 1.80760 D17 -0.62081 0.00000 0.00000 0.03130 0.03137 -0.58945 D18 1.49308 0.00002 0.00000 0.03243 0.03248 1.52557 D19 -2.78453 0.00002 0.00000 0.03217 0.03223 -2.75230 D20 2.96789 -0.00003 0.00000 -0.01083 -0.01085 2.95704 D21 -1.20140 -0.00001 0.00000 -0.00970 -0.00973 -1.21113 D22 0.80418 0.00000 0.00000 -0.00996 -0.00999 0.79419 D23 1.17445 -0.00008 0.00000 -0.00247 -0.00246 1.17199 D24 -2.99484 -0.00006 0.00000 -0.00134 -0.00134 -2.99619 D25 -0.98927 -0.00006 0.00000 -0.00159 -0.00160 -0.99087 D26 3.03151 0.00000 0.00000 -0.00418 -0.00408 3.02743 D27 -1.31041 0.00001 0.00000 -0.00370 -0.00381 -1.31422 D28 1.02047 0.00001 0.00000 -0.00368 -0.00355 1.01693 D29 -1.12048 0.00000 0.00000 -0.00364 -0.00361 -1.12409 D30 0.82078 0.00000 0.00000 -0.00316 -0.00334 0.81744 D31 -3.13152 0.00000 0.00000 -0.00314 -0.00308 -3.13459 D32 0.91206 -0.00002 0.00000 -0.00394 -0.00403 0.90803 D33 2.85332 -0.00001 0.00000 -0.00346 -0.00376 2.84956 D34 -1.09898 -0.00001 0.00000 -0.00344 -0.00349 -1.10247 D35 2.71323 0.00002 0.00000 0.03673 0.03668 2.74991 D36 -1.56507 0.00002 0.00000 0.03707 0.03702 -1.52805 D37 0.55166 0.00002 0.00000 0.03565 0.03559 0.58725 D38 -0.79457 0.00000 0.00000 -0.00066 -0.00064 -0.79521 D39 1.21031 0.00000 0.00000 -0.00033 -0.00030 1.21001 D40 -2.95615 -0.00001 0.00000 -0.00174 -0.00173 -2.95788 D41 0.98862 -0.00004 0.00000 0.00067 0.00068 0.98931 D42 2.99350 -0.00004 0.00000 0.00101 0.00102 2.99453 D43 -1.17295 -0.00004 0.00000 -0.00041 -0.00041 -1.17336 D44 -3.02369 -0.00001 0.00000 -0.00352 -0.00364 -3.02733 D45 -1.01344 0.00000 0.00000 -0.00326 -0.00344 -1.01688 D46 1.31665 -0.00001 0.00000 -0.00257 -0.00244 1.31422 D47 1.12832 0.00000 0.00000 -0.00398 -0.00402 1.12430 D48 3.13857 0.00000 0.00000 -0.00373 -0.00381 3.13476 D49 -0.81452 0.00000 0.00000 -0.00303 -0.00281 -0.81733 D50 -0.90310 0.00000 0.00000 -0.00473 -0.00462 -0.90772 D51 1.10715 0.00000 0.00000 -0.00448 -0.00441 1.10273 D52 -2.84595 0.00000 0.00000 -0.00378 -0.00341 -2.84936 D53 0.03978 -0.00002 0.00000 -0.03847 -0.03845 0.00133 D54 -2.05692 -0.00002 0.00000 -0.04041 -0.04040 -2.09731 D55 2.19735 -0.00002 0.00000 -0.03974 -0.03973 2.15763 D56 -2.11467 -0.00001 0.00000 -0.04000 -0.04000 -2.15468 D57 2.07182 -0.00001 0.00000 -0.04195 -0.04195 2.02987 D58 0.04290 -0.00001 0.00000 -0.04128 -0.04127 0.00163 D59 2.14132 -0.00001 0.00000 -0.04093 -0.04093 2.10038 D60 0.04462 -0.00001 0.00000 -0.04288 -0.04288 0.00175 D61 -1.98429 -0.00001 0.00000 -0.04221 -0.04221 -2.02650 D62 -2.09165 0.00000 0.00000 0.00635 0.00636 -2.08529 D63 1.97885 0.00000 0.00000 0.00837 0.00834 1.98719 D64 -0.06401 0.00000 0.00000 0.00720 0.00718 -0.05683 D65 2.08226 0.00001 0.00000 0.00295 0.00293 2.08520 D66 -1.99203 0.00000 0.00000 0.00468 0.00470 -1.98733 D67 0.05323 0.00001 0.00000 0.00346 0.00348 0.05671 D68 -1.95567 0.00004 0.00000 -0.00099 -0.00087 -1.95654 D69 2.67414 0.00000 0.00000 0.03473 0.03458 2.70872 D70 0.05141 -0.00002 0.00000 -0.01532 -0.01535 0.03605 D71 1.95484 0.00007 0.00000 0.00161 0.00149 1.95633 D72 -0.02259 -0.00002 0.00000 -0.01317 -0.01313 -0.03572 D73 -2.74703 0.00000 0.00000 0.03666 0.03677 -2.71026 D74 -0.00274 0.00001 0.00000 0.00274 0.00275 0.00001 D75 1.92379 0.00002 0.00000 0.00899 0.00899 1.93278 D76 -1.75513 -0.00001 0.00000 -0.05277 -0.05237 -1.80750 D77 -1.94462 0.00002 0.00000 0.01162 0.01164 -1.93298 D78 -0.01808 0.00002 0.00000 0.01787 0.01788 -0.00021 D79 2.58618 -0.00001 0.00000 -0.04388 -0.04348 2.54269 D80 1.85731 0.00000 0.00000 -0.04731 -0.04770 1.80961 D81 -2.49934 0.00000 0.00000 -0.04106 -0.04147 -2.54081 D82 0.10492 -0.00003 0.00000 -0.10281 -0.10283 0.00209 Item Value Threshold Converged? Maximum Force 0.000819 0.000450 NO RMS Force 0.000071 0.000300 YES Maximum Displacement 0.073929 0.001800 NO RMS Displacement 0.016532 0.001200 NO Predicted change in Energy=-5.555145D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.568673 -0.476578 -0.004759 2 6 0 -0.594721 0.928117 0.058883 3 6 0 -1.536522 1.525085 0.889992 4 6 0 -1.486085 -1.180869 0.767444 5 1 0 0.035814 -0.977201 -0.754417 6 1 0 -0.010522 1.516517 -0.641457 7 1 0 -1.717463 2.598492 0.844925 8 1 0 -1.627508 -2.251662 0.624744 9 6 0 -1.886872 -0.665120 2.125890 10 1 0 -2.870992 -1.086318 2.414180 11 1 0 -1.161386 -1.058134 2.868566 12 6 0 -1.914559 0.874043 2.195905 13 1 0 -1.201074 1.223815 2.971149 14 1 0 -2.912156 1.231669 2.521226 15 6 0 -4.964377 0.097023 1.085268 16 1 0 -6.006214 0.093686 0.738014 17 1 0 -4.821318 0.050166 2.172456 18 8 0 -4.321927 1.298068 0.581424 19 8 0 -4.279238 -1.029043 0.475521 20 6 0 -3.244851 0.889798 -0.236110 21 1 0 -2.999917 1.643757 -0.959728 22 6 0 -3.219361 -0.509081 -0.299849 23 1 0 -2.946930 -1.185145 -1.087662 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406377 0.000000 3 C 2.396657 1.390720 0.000000 4 C 1.390672 2.396750 2.709197 0.000000 5 H 1.085364 2.165472 3.381976 2.161878 0.000000 6 H 2.165489 1.085347 2.161963 3.382037 2.496705 7 H 3.390831 2.160686 1.089483 3.787230 4.291557 8 H 2.160632 3.390847 3.787143 1.089478 2.508581 9 C 2.512542 2.912144 2.539131 1.507317 3.477109 10 H 3.394661 3.845359 3.305054 2.153752 4.301330 11 H 2.990905 3.487209 3.275439 2.129602 3.816523 12 C 2.911788 2.512323 1.507374 2.539046 3.991925 13 H 3.485298 2.989381 2.129438 3.274149 4.500468 14 H 3.845858 3.394965 2.153923 3.306020 4.929450 15 C 4.565019 4.564875 3.718560 3.719212 5.435100 16 H 5.517587 5.517404 4.695758 4.696480 6.315081 17 H 4.806528 4.806466 3.822301 3.822733 5.763141 18 O 4.192839 3.781796 2.811625 3.771171 5.094235 19 O 3.782087 4.192819 3.770656 2.812467 4.487216 20 C 3.013708 2.666773 2.142448 2.896211 3.810130 21 H 3.364332 2.708261 2.361582 3.640511 4.015873 22 C 2.667262 3.013796 2.895773 2.143516 3.319930 23 H 2.707555 3.363529 3.639466 2.361251 3.008497 6 7 8 9 10 6 H 0.000000 7 H 2.508714 0.000000 8 H 4.291513 4.855983 0.000000 9 C 3.992298 3.510091 2.199505 0.000000 10 H 4.928890 4.167855 2.471105 1.108608 0.000000 11 H 4.502619 4.216072 2.583895 1.110115 1.769184 12 C 3.476889 2.199482 3.510125 1.541003 2.192127 13 H 3.814972 2.584033 4.215021 2.180105 2.904403 14 H 4.301532 2.470928 4.169000 2.192101 2.320822 15 C 5.434816 4.105797 4.106470 3.336884 2.747465 16 H 6.314721 4.967783 4.968556 4.412591 3.745872 17 H 5.762989 4.229683 4.230159 3.020724 2.270197 18 O 4.486800 2.922973 4.456720 3.488406 3.339087 19 O 5.094060 4.456250 2.923822 2.929091 2.396838 20 C 3.319332 2.534006 3.636707 3.137024 3.326987 21 H 3.008981 2.411012 4.423612 4.011337 4.342025 22 C 3.810038 3.636375 2.534848 2.772019 2.796519 23 H 4.015042 4.422939 2.410533 3.423604 3.504059 11 12 13 14 15 11 H 0.000000 12 C 2.180149 0.000000 13 H 2.284599 1.110137 0.000000 14 H 2.903281 1.108571 1.769264 0.000000 15 C 4.356292 3.337464 4.357598 2.749728 0.000000 16 H 5.416483 4.413167 5.417882 3.748072 1.098189 17 H 3.886901 3.021352 3.888641 2.272111 1.097560 18 O 4.557601 2.929466 3.931415 2.398894 1.452278 19 O 3.930459 3.489006 4.558357 3.341353 1.452320 20 C 4.215955 2.772115 3.817735 2.798296 2.308962 21 H 5.033512 3.424687 4.343269 3.506359 3.230093 22 C 3.817797 3.137568 4.216141 3.329122 2.308895 23 H 4.342354 4.010967 5.032400 4.343532 3.230430 16 17 18 19 20 16 H 0.000000 17 H 1.861047 0.000000 18 O 2.076506 2.082794 0.000000 19 O 2.076504 2.082818 2.329911 0.000000 20 C 3.034442 2.998569 1.412494 2.293104 0.000000 21 H 3.784557 3.958233 2.059700 3.292486 1.073345 22 C 3.034310 2.998552 2.293051 1.412408 1.400563 23 H 3.785197 3.958244 3.292843 2.059843 2.262584 21 22 23 21 H 0.000000 22 C 2.262368 0.000000 23 H 2.832289 1.073280 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.023252 -0.702910 -0.702228 2 6 0 2.023023 0.703467 -0.702057 3 6 0 1.092698 1.354524 0.100890 4 6 0 1.093398 -1.354672 0.100608 5 1 0 2.618123 -1.247869 -1.428288 6 1 0 2.617623 1.248836 -1.428005 7 1 0 0.931474 2.427945 0.007352 8 1 0 0.932280 -2.428038 0.006323 9 6 0 0.702732 -0.770871 1.434234 10 1 0 -0.288830 -1.160491 1.740848 11 1 0 1.421201 -1.143220 2.194179 12 6 0 0.703336 0.770132 1.434704 13 1 0 1.423455 1.141377 2.193656 14 1 0 -0.287388 1.160330 1.743155 15 6 0 -2.360711 -0.000098 0.359052 16 1 0 -3.402583 0.000024 0.011887 17 1 0 -2.218068 -0.000460 1.447303 18 8 0 -1.696538 1.164988 -0.198227 19 8 0 -1.696622 -1.164923 -0.198981 20 6 0 -0.627491 0.700533 -0.996074 21 1 0 -0.369068 1.416443 -1.752884 22 6 0 -0.627713 -0.700030 -0.996606 23 1 0 -0.368078 -1.415846 -1.752996 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9003110 1.0984095 1.0237577 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.4075735086 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\Exercise2try2\exo_TS2ndopt_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999699 0.023159 0.000058 0.008110 Ang= 2.81 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = -0.543290770139E-02 A.U. after 16 cycles NFock= 15 Conv=0.67D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000223874 0.000432412 -0.000180166 2 6 0.000218170 -0.000423929 -0.000246081 3 6 -0.000469335 0.000008697 -0.000080366 4 6 -0.000466779 -0.000017884 -0.000096725 5 1 0.000017037 0.000007981 0.000020670 6 1 0.000018781 -0.000007528 0.000022193 7 1 0.000083113 0.000077758 0.000047671 8 1 0.000099704 -0.000077459 0.000055964 9 6 -0.000001185 0.000002312 0.000098043 10 1 0.000001433 0.000004343 0.000009202 11 1 0.000001723 0.000007682 0.000006221 12 6 -0.000002653 -0.000014877 0.000096919 13 1 -0.000009949 -0.000006512 0.000015449 14 1 -0.000004012 -0.000006827 -0.000005833 15 6 -0.000035394 0.000004677 0.000032913 16 1 -0.000006094 0.000000619 -0.000001240 17 1 0.000000925 -0.000001018 0.000006522 18 8 -0.000073442 0.000033984 0.000010574 19 8 -0.000056740 -0.000035344 -0.000010518 20 6 0.000190641 0.000682454 0.000224416 21 1 0.000030121 0.000056753 -0.000092718 22 6 0.000246107 -0.000682801 0.000185143 23 1 -0.000006047 -0.000045494 -0.000118253 ------------------------------------------------------------------- Cartesian Forces: Max 0.000682801 RMS 0.000179521 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000553476 RMS 0.000075079 Search for a saddle point. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.10287 0.00106 0.00313 0.00401 0.00435 Eigenvalues --- 0.01074 0.01196 0.01343 0.01697 0.01952 Eigenvalues --- 0.02260 0.02340 0.02531 0.02941 0.02982 Eigenvalues --- 0.03117 0.03273 0.03377 0.03746 0.04140 Eigenvalues --- 0.04599 0.04681 0.05635 0.05733 0.06143 Eigenvalues --- 0.06635 0.06669 0.07055 0.07122 0.07695 Eigenvalues --- 0.08423 0.08552 0.08918 0.09470 0.10323 Eigenvalues --- 0.10386 0.10516 0.11637 0.14424 0.20547 Eigenvalues --- 0.23702 0.24234 0.24515 0.25061 0.25137 Eigenvalues --- 0.25176 0.26316 0.26392 0.26712 0.26789 Eigenvalues --- 0.26948 0.27616 0.28471 0.31275 0.32250 Eigenvalues --- 0.32737 0.34492 0.34897 0.37294 0.42373 Eigenvalues --- 0.48438 0.50955 0.58395 Eigenvectors required to have negative eigenvalues: R8 R11 R24 R1 R4 1 0.60449 0.57541 -0.16605 0.16197 -0.15330 R2 D79 D81 D69 D73 1 -0.14159 0.13426 -0.13333 0.10911 -0.10530 RFO step: Lambda0=2.793104438D-06 Lambda=-3.01243840D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00093292 RMS(Int)= 0.00000078 Iteration 2 RMS(Cart)= 0.00000087 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65767 -0.00026 0.00000 -0.00009 -0.00009 2.65758 R2 2.62799 0.00035 0.00000 0.00001 0.00001 2.62800 R3 2.05104 -0.00001 0.00000 -0.00003 -0.00003 2.05101 R4 2.62808 0.00036 0.00000 -0.00013 -0.00013 2.62795 R5 2.05101 -0.00001 0.00000 0.00000 0.00000 2.05101 R6 2.05883 0.00006 0.00000 0.00017 0.00017 2.05899 R7 2.84852 0.00011 0.00000 0.00010 0.00010 2.84862 R8 4.04864 -0.00023 0.00000 0.00383 0.00383 4.05247 R9 2.05881 0.00006 0.00000 0.00021 0.00021 2.05902 R10 2.84842 0.00011 0.00000 0.00022 0.00022 2.84864 R11 4.05066 -0.00019 0.00000 0.00186 0.00186 4.05252 R12 2.09497 0.00000 0.00000 -0.00003 -0.00003 2.09494 R13 2.09781 0.00000 0.00000 0.00002 0.00002 2.09784 R14 2.91207 0.00000 0.00000 -0.00007 -0.00007 2.91200 R15 2.09786 0.00000 0.00000 -0.00001 -0.00001 2.09784 R16 2.09490 0.00000 0.00000 0.00004 0.00004 2.09494 R17 2.07528 0.00001 0.00000 0.00000 0.00000 2.07528 R18 2.07409 0.00001 0.00000 0.00001 0.00001 2.07410 R19 2.74441 0.00010 0.00000 0.00018 0.00018 2.74459 R20 2.74449 0.00011 0.00000 0.00009 0.00009 2.74458 R21 2.66923 0.00006 0.00000 -0.00024 -0.00024 2.66898 R22 2.66907 0.00004 0.00000 -0.00002 -0.00002 2.66904 R23 2.02833 0.00011 0.00000 0.00013 0.00013 2.02846 R24 2.64668 0.00055 0.00000 0.00057 0.00057 2.64725 R25 2.02821 0.00011 0.00000 0.00029 0.00029 2.02850 A1 2.05837 0.00001 0.00000 0.00012 0.00012 2.05850 A2 2.09702 -0.00001 0.00000 -0.00003 -0.00003 2.09698 A3 2.11454 0.00000 0.00000 0.00000 0.00000 2.11454 A4 2.05819 0.00001 0.00000 0.00030 0.00030 2.05848 A5 2.09707 -0.00001 0.00000 -0.00008 -0.00008 2.09699 A6 2.11463 0.00000 0.00000 -0.00008 -0.00008 2.11455 A7 2.10676 0.00001 0.00000 -0.00036 -0.00036 2.10639 A8 2.09692 -0.00002 0.00000 0.00074 0.00074 2.09766 A9 1.66954 0.00001 0.00000 -0.00053 -0.00053 1.66902 A10 2.00393 -0.00001 0.00000 -0.00021 -0.00021 2.00372 A11 1.70922 0.00001 0.00000 0.00141 0.00141 1.71063 A12 1.69846 0.00002 0.00000 -0.00128 -0.00128 1.69719 A13 2.10675 0.00001 0.00000 -0.00042 -0.00042 2.10633 A14 2.09735 -0.00002 0.00000 0.00029 0.00029 2.09764 A15 1.66919 0.00001 0.00000 -0.00018 -0.00018 1.66901 A16 2.00405 -0.00001 0.00000 -0.00041 -0.00041 2.00363 A17 1.70908 0.00002 0.00000 0.00211 0.00211 1.71120 A18 1.69763 0.00002 0.00000 -0.00059 -0.00059 1.69705 A19 1.91814 0.00000 0.00000 0.00006 0.00006 1.91820 A20 1.88392 0.00001 0.00000 -0.00016 -0.00016 1.88375 A21 1.96869 0.00001 0.00000 0.00017 0.00017 1.96886 A22 1.84591 0.00000 0.00000 0.00004 0.00003 1.84594 A23 1.93020 0.00001 0.00000 -0.00004 -0.00004 1.93015 A24 1.91235 -0.00003 0.00000 -0.00007 -0.00007 1.91228 A25 1.96874 0.00001 0.00000 0.00012 0.00012 1.96886 A26 1.88361 0.00001 0.00000 0.00014 0.00014 1.88375 A27 1.91834 0.00000 0.00000 -0.00014 -0.00014 1.91820 A28 1.91227 -0.00003 0.00000 0.00002 0.00002 1.91229 A29 1.93020 0.00001 0.00000 -0.00005 -0.00005 1.93015 A30 1.84605 0.00000 0.00000 -0.00010 -0.00010 1.84595 A31 2.02277 0.00000 0.00000 0.00006 0.00006 2.02283 A32 1.88860 -0.00002 0.00000 -0.00005 -0.00005 1.88855 A33 1.88855 -0.00002 0.00000 0.00000 0.00000 1.88855 A34 1.89790 -0.00002 0.00000 -0.00003 -0.00003 1.89787 A35 1.89788 -0.00002 0.00000 0.00000 0.00000 1.89788 A36 1.86176 0.00009 0.00000 0.00003 0.00003 1.86179 A37 1.87453 0.00001 0.00000 -0.00001 -0.00001 1.87452 A38 1.87449 0.00001 0.00000 0.00003 0.00003 1.87453 A39 1.79066 0.00007 0.00000 0.00056 0.00056 1.79122 A40 1.53489 0.00001 0.00000 -0.00187 -0.00187 1.53303 A41 1.88134 -0.00003 0.00000 -0.00055 -0.00055 1.88079 A42 1.94032 0.00004 0.00000 0.00063 0.00063 1.94096 A43 1.90595 -0.00005 0.00000 0.00006 0.00006 1.90601 A44 2.30065 0.00000 0.00000 0.00051 0.00051 2.30116 A45 1.79063 0.00008 0.00000 0.00066 0.00066 1.79129 A46 1.88082 -0.00004 0.00000 0.00017 0.00017 1.88099 A47 1.53360 0.00003 0.00000 -0.00077 -0.00077 1.53284 A48 1.90610 -0.00006 0.00000 -0.00014 -0.00014 1.90596 A49 1.94072 0.00003 0.00000 0.00024 0.00024 1.94095 A50 2.30120 0.00000 0.00000 -0.00004 -0.00004 2.30116 D1 -0.00017 0.00000 0.00000 0.00022 0.00022 0.00005 D2 -2.96930 -0.00004 0.00000 -0.00062 -0.00062 -2.96992 D3 2.96922 0.00004 0.00000 0.00081 0.00081 2.97003 D4 0.00009 0.00000 0.00000 -0.00003 -0.00003 0.00006 D5 2.95185 0.00006 0.00000 0.00267 0.00267 2.95451 D6 -0.61715 0.00000 0.00000 0.00111 0.00111 -0.61604 D7 1.15951 0.00003 0.00000 0.00037 0.00037 1.15988 D8 -0.01573 0.00003 0.00000 0.00207 0.00207 -0.01365 D9 2.69846 -0.00003 0.00000 0.00052 0.00052 2.69898 D10 -1.80807 -0.00001 0.00000 -0.00022 -0.00022 -1.80829 D11 -2.95243 -0.00006 0.00000 -0.00163 -0.00163 -2.95406 D12 0.61805 -0.00001 0.00000 -0.00204 -0.00204 0.61601 D13 -1.15971 -0.00004 0.00000 -0.00038 -0.00038 -1.16008 D14 0.01488 -0.00002 0.00000 -0.00079 -0.00079 0.01409 D15 -2.69783 0.00003 0.00000 -0.00119 -0.00119 -2.69902 D16 1.80760 0.00000 0.00000 0.00047 0.00047 1.80807 D17 -0.58945 0.00001 0.00000 0.00256 0.00256 -0.58688 D18 1.52557 -0.00002 0.00000 0.00276 0.00276 1.52833 D19 -2.75230 -0.00001 0.00000 0.00265 0.00265 -2.74966 D20 2.95704 0.00005 0.00000 0.00223 0.00223 2.95928 D21 -1.21113 0.00003 0.00000 0.00243 0.00243 -1.20870 D22 0.79419 0.00003 0.00000 0.00231 0.00231 0.79650 D23 1.17199 0.00004 0.00000 0.00133 0.00133 1.17332 D24 -2.99619 0.00001 0.00000 0.00153 0.00153 -2.99465 D25 -0.99087 0.00001 0.00000 0.00141 0.00141 -0.98945 D26 3.02743 -0.00005 0.00000 0.00018 0.00018 3.02761 D27 -1.31422 -0.00001 0.00000 0.00044 0.00044 -1.31379 D28 1.01693 -0.00001 0.00000 0.00008 0.00008 1.01701 D29 -1.12409 -0.00004 0.00000 -0.00002 -0.00002 -1.12411 D30 0.81744 0.00001 0.00000 0.00023 0.00023 0.81767 D31 -3.13459 0.00001 0.00000 -0.00012 -0.00012 -3.13472 D32 0.90803 -0.00004 0.00000 -0.00022 -0.00022 0.90781 D33 2.84956 0.00001 0.00000 0.00003 0.00003 2.84959 D34 -1.10247 0.00001 0.00000 -0.00032 -0.00032 -1.10280 D35 2.74991 0.00002 0.00000 -0.00035 -0.00035 2.74956 D36 -1.52805 0.00002 0.00000 -0.00037 -0.00037 -1.52842 D37 0.58725 0.00000 0.00000 -0.00046 -0.00046 0.58679 D38 -0.79521 -0.00004 0.00000 -0.00184 -0.00184 -0.79705 D39 1.21001 -0.00003 0.00000 -0.00185 -0.00185 1.20816 D40 -2.95788 -0.00006 0.00000 -0.00195 -0.00195 -2.95982 D41 0.98931 0.00000 0.00000 0.00015 0.00015 0.98946 D42 2.99453 0.00000 0.00000 0.00014 0.00014 2.99466 D43 -1.17336 -0.00003 0.00000 0.00004 0.00004 -1.17332 D44 -3.02733 0.00005 0.00000 -0.00010 -0.00010 -3.02744 D45 -1.01688 0.00000 0.00000 0.00011 0.00011 -1.01677 D46 1.31422 0.00000 0.00000 -0.00021 -0.00021 1.31401 D47 1.12430 0.00003 0.00000 -0.00006 -0.00006 1.12424 D48 3.13476 -0.00001 0.00000 0.00015 0.00015 3.13491 D49 -0.81733 -0.00001 0.00000 -0.00017 -0.00017 -0.81750 D50 -0.90772 0.00004 0.00000 0.00005 0.00005 -0.90768 D51 1.10273 -0.00001 0.00000 0.00026 0.00026 1.10299 D52 -2.84936 -0.00001 0.00000 -0.00006 -0.00006 -2.84942 D53 0.00133 0.00000 0.00000 -0.00126 -0.00126 0.00006 D54 -2.09731 0.00000 0.00000 -0.00154 -0.00154 -2.09885 D55 2.15763 0.00001 0.00000 -0.00139 -0.00139 2.15623 D56 -2.15468 -0.00002 0.00000 -0.00143 -0.00143 -2.15611 D57 2.02987 -0.00001 0.00000 -0.00171 -0.00171 2.02817 D58 0.00163 0.00000 0.00000 -0.00156 -0.00156 0.00006 D59 2.10038 -0.00001 0.00000 -0.00141 -0.00141 2.09898 D60 0.00175 0.00000 0.00000 -0.00168 -0.00168 0.00007 D61 -2.02650 0.00000 0.00000 -0.00154 -0.00154 -2.02804 D62 -2.08529 -0.00001 0.00000 -0.00036 -0.00036 -2.08565 D63 1.98719 0.00001 0.00000 -0.00038 -0.00038 1.98681 D64 -0.05683 0.00000 0.00000 -0.00038 -0.00038 -0.05721 D65 2.08520 0.00001 0.00000 0.00049 0.00049 2.08568 D66 -1.98733 -0.00001 0.00000 0.00056 0.00056 -1.98677 D67 0.05671 0.00000 0.00000 0.00053 0.00053 0.05724 D68 -1.95654 0.00002 0.00000 0.00042 0.00042 -1.95612 D69 2.70872 -0.00003 0.00000 0.00210 0.00210 2.71081 D70 0.03605 0.00000 0.00000 0.00008 0.00008 0.03613 D71 1.95633 -0.00003 0.00000 -0.00004 -0.00004 1.95629 D72 -0.03572 0.00000 0.00000 -0.00049 -0.00049 -0.03622 D73 -2.71026 0.00003 0.00000 -0.00056 -0.00056 -2.71082 D74 0.00001 0.00000 0.00000 -0.00012 -0.00012 -0.00011 D75 1.93278 0.00004 0.00000 0.00066 0.00066 1.93344 D76 -1.80750 0.00001 0.00000 0.00084 0.00084 -1.80666 D77 -1.93298 -0.00004 0.00000 -0.00052 -0.00052 -1.93350 D78 -0.00021 0.00000 0.00000 0.00026 0.00026 0.00005 D79 2.54269 -0.00004 0.00000 0.00044 0.00044 2.54313 D80 1.80961 -0.00002 0.00000 -0.00311 -0.00311 1.80650 D81 -2.54081 0.00003 0.00000 -0.00233 -0.00233 -2.54313 D82 0.00209 -0.00001 0.00000 -0.00215 -0.00215 -0.00005 Item Value Threshold Converged? Maximum Force 0.000553 0.000450 NO RMS Force 0.000075 0.000300 YES Maximum Displacement 0.005281 0.001800 NO RMS Displacement 0.000933 0.001200 YES Predicted change in Energy=-1.096299D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.568683 -0.476623 -0.005433 2 6 0 -0.594580 0.928019 0.058375 3 6 0 -1.535325 1.525301 0.890338 4 6 0 -1.485478 -1.181081 0.767357 5 1 0 0.035611 -0.977178 -0.755268 6 1 0 -0.010410 1.516370 -0.642032 7 1 0 -1.714668 2.599101 0.846126 8 1 0 -1.624908 -2.252413 0.625918 9 6 0 -1.886595 -0.665153 2.125769 10 1 0 -2.870528 -1.086682 2.414161 11 1 0 -1.160886 -1.057774 2.868452 12 6 0 -1.914894 0.873963 2.195719 13 1 0 -1.202791 1.223993 2.972105 14 1 0 -2.913127 1.231217 2.519566 15 6 0 -4.965210 0.097143 1.085315 16 1 0 -6.007135 0.093738 0.738325 17 1 0 -4.821806 0.050474 2.172472 18 8 0 -4.322940 1.298238 0.581082 19 8 0 -4.280183 -1.029030 0.475525 20 6 0 -3.245869 0.889948 -0.236226 21 1 0 -2.999194 1.644237 -0.959013 22 6 0 -3.220113 -0.509240 -0.299674 23 1 0 -2.947141 -1.185483 -1.087354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406329 0.000000 3 C 2.396769 1.390651 0.000000 4 C 1.390676 2.396802 2.709634 0.000000 5 H 1.085347 2.165393 3.382050 2.161869 0.000000 6 H 2.165398 1.085349 2.161852 3.382077 2.496541 7 H 3.390946 2.160478 1.089571 3.787943 4.291586 8 H 2.160474 3.390992 3.788016 1.089586 2.508231 9 C 2.512859 2.912322 2.539246 1.507435 3.477443 10 H 3.394864 3.845606 3.305641 2.153889 4.301502 11 H 2.991264 3.487207 3.274969 2.129593 3.816995 12 C 2.912291 2.512845 1.507426 2.539256 3.992432 13 H 3.487108 2.991211 2.129582 3.274936 4.502455 14 H 3.845616 3.394857 2.153882 3.305692 4.929159 15 C 4.566003 4.565891 3.720451 3.720684 5.436002 16 H 5.518627 5.518524 4.697825 4.698020 6.316047 17 H 4.807303 4.807175 3.823603 3.823894 5.763873 18 O 4.193874 3.782982 2.813893 3.772653 5.095126 19 O 3.783081 4.193771 3.772389 2.814011 4.488164 20 C 3.014649 2.667878 2.144477 2.897468 3.810994 21 H 3.363740 2.707437 2.361600 3.640620 4.015391 22 C 2.667906 3.014520 2.897239 2.144501 3.320583 23 H 2.707415 3.363648 3.640445 2.361447 3.008401 6 7 8 9 10 6 H 0.000000 7 H 2.508270 0.000000 8 H 4.291623 4.857339 0.000000 9 C 3.992472 3.510327 2.199416 0.000000 10 H 4.929145 4.168902 2.471500 1.108594 0.000000 11 H 4.502590 4.215355 2.582913 1.110128 1.769207 12 C 3.477438 2.199453 3.510355 1.540964 2.192050 13 H 3.816968 2.583162 4.215232 2.180079 2.903768 14 H 4.301486 2.471399 4.169064 2.192045 2.320686 15 C 5.435804 4.108896 4.109632 3.337890 2.748630 16 H 6.315851 4.971291 4.972019 4.413589 3.747015 17 H 5.763664 4.231903 4.232644 3.021551 2.271349 18 O 4.487929 2.926700 4.459654 3.489518 3.340288 19 O 5.094993 4.458984 2.927417 2.930013 2.397658 20 C 3.320434 2.537177 3.639401 3.137672 3.327537 21 H 3.008265 2.412530 4.425444 4.010865 4.341979 22 C 3.810840 3.638819 2.537726 2.772247 2.796525 23 H 4.015310 4.424976 2.412870 3.423400 3.503747 11 12 13 14 15 11 H 0.000000 12 C 2.180071 0.000000 13 H 2.284505 1.110130 0.000000 14 H 2.903714 1.108592 1.769207 0.000000 15 C 4.357327 3.337794 4.357243 2.748498 0.000000 16 H 5.417523 4.413522 5.417469 3.746940 1.098190 17 H 3.887794 3.021392 3.887652 2.271054 1.097567 18 O 4.558667 2.930144 3.931645 2.397871 1.452374 19 O 3.931532 3.489274 4.558439 3.340009 1.452367 20 C 4.216611 2.772383 3.818264 2.796708 2.308926 21 H 5.032865 3.423647 4.342506 3.504070 3.230788 22 C 3.818158 3.137488 4.216423 3.327393 2.308951 23 H 4.342283 4.010663 5.032648 4.341829 3.230824 16 17 18 19 20 16 H 0.000000 17 H 1.861089 0.000000 18 O 2.076550 2.082860 0.000000 19 O 2.076544 2.082862 2.330053 0.000000 20 C 3.034516 2.998353 1.412365 2.293222 0.000000 21 H 3.785857 3.958307 2.060075 3.293203 1.073416 22 C 3.034553 2.998367 2.293236 1.412396 1.400862 23 H 3.785905 3.958337 3.293232 2.060114 2.262979 21 22 23 21 H 0.000000 22 C 2.262962 0.000000 23 H 2.833108 1.073434 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.023541 -0.702764 -0.702773 2 6 0 2.023334 0.703565 -0.702345 3 6 0 1.093983 1.354821 0.101447 4 6 0 1.094332 -1.354812 0.100584 5 1 0 2.618297 -1.247559 -1.429025 6 1 0 2.617881 1.248982 -1.428303 7 1 0 0.934269 2.428634 0.008808 8 1 0 0.935299 -2.428704 0.007511 9 6 0 0.703239 -0.770945 1.434191 10 1 0 -0.288118 -1.161005 1.740861 11 1 0 1.421945 -1.142888 2.194128 12 6 0 0.703088 0.770018 1.434692 13 1 0 1.421771 1.141617 2.194822 14 1 0 -0.288325 1.159681 1.741677 15 6 0 -2.361343 -0.000205 0.359105 16 1 0 -3.403292 -0.000211 0.012170 17 1 0 -2.218391 -0.000442 1.447323 18 8 0 -1.697436 1.165011 -0.198468 19 8 0 -1.697242 -1.165041 -0.199014 20 6 0 -0.628323 0.700694 -0.996079 21 1 0 -0.368192 1.417010 -1.752018 22 6 0 -0.628157 -0.700168 -0.996392 23 1 0 -0.367892 -1.416098 -1.752677 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9000246 1.0978029 1.0231853 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.3647130761 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\Exercise2try2\exo_TS2ndopt_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000030 -0.000017 -0.000032 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = -0.543299699757E-02 A.U. after 14 cycles NFock= 13 Conv=0.37D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006738 -0.000002947 0.000004847 2 6 0.000008357 -0.000007052 -0.000007529 3 6 -0.000020800 0.000008023 -0.000007271 4 6 0.000016910 0.000006125 0.000004660 5 1 -0.000000550 -0.000000276 -0.000000135 6 1 0.000000462 -0.000000462 0.000000349 7 1 0.000009802 0.000007145 0.000007748 8 1 -0.000011224 0.000007164 -0.000008790 9 6 -0.000000665 0.000000531 0.000000093 10 1 -0.000000249 -0.000000266 -0.000000496 11 1 0.000000226 0.000000010 0.000000310 12 6 -0.000000859 0.000000329 0.000001929 13 1 -0.000000191 -0.000000408 -0.000000024 14 1 -0.000000199 0.000000273 0.000000123 15 6 0.000000071 -0.000000129 0.000000559 16 1 -0.000000120 -0.000000133 0.000000034 17 1 -0.000000080 0.000000162 -0.000000022 18 8 -0.000007473 0.000000745 0.000004563 19 8 0.000008131 0.000000495 -0.000003723 20 6 0.000012890 -0.000012589 0.000004962 21 1 0.000004569 0.000004206 -0.000002015 22 6 -0.000010850 -0.000012567 -0.000004230 23 1 -0.000001421 0.000001621 0.000004055 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020800 RMS 0.000005998 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010436 RMS 0.000002604 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.10263 0.00095 0.00311 0.00400 0.00435 Eigenvalues --- 0.01075 0.01192 0.01353 0.01697 0.01956 Eigenvalues --- 0.02250 0.02342 0.02531 0.02968 0.02989 Eigenvalues --- 0.03116 0.03269 0.03378 0.03745 0.04140 Eigenvalues --- 0.04599 0.04679 0.05635 0.05733 0.06137 Eigenvalues --- 0.06635 0.06669 0.07055 0.07122 0.07695 Eigenvalues --- 0.08421 0.08552 0.08918 0.09468 0.10323 Eigenvalues --- 0.10386 0.10516 0.11637 0.14424 0.20548 Eigenvalues --- 0.23702 0.24234 0.24515 0.25061 0.25137 Eigenvalues --- 0.25176 0.26316 0.26392 0.26712 0.26789 Eigenvalues --- 0.26948 0.27616 0.28471 0.31275 0.32250 Eigenvalues --- 0.32736 0.34492 0.34897 0.37293 0.42371 Eigenvalues --- 0.48438 0.50955 0.58395 Eigenvectors required to have negative eigenvalues: R8 R11 R24 R1 R4 1 0.60458 0.57490 -0.16615 0.16196 -0.15277 R2 D79 D81 D69 D73 1 -0.14202 0.13453 -0.13363 0.10918 -0.10555 RFO step: Lambda0=1.757357940D-10 Lambda=-2.27004055D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00013917 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65758 0.00000 0.00000 0.00000 0.00000 2.65758 R2 2.62800 -0.00001 0.00000 -0.00001 -0.00001 2.62799 R3 2.05101 0.00000 0.00000 0.00000 0.00000 2.05101 R4 2.62795 0.00001 0.00000 0.00001 0.00001 2.62796 R5 2.05101 0.00000 0.00000 0.00000 0.00000 2.05101 R6 2.05899 0.00001 0.00000 0.00001 0.00001 2.05900 R7 2.84862 0.00000 0.00000 0.00000 0.00000 2.84863 R8 4.05247 0.00000 0.00000 0.00027 0.00027 4.05275 R9 2.05902 0.00000 0.00000 -0.00001 -0.00001 2.05901 R10 2.84864 0.00000 0.00000 0.00000 0.00000 2.84864 R11 4.05252 -0.00001 0.00000 -0.00029 -0.00029 4.05223 R12 2.09494 0.00000 0.00000 0.00000 0.00000 2.09494 R13 2.09784 0.00000 0.00000 0.00000 0.00000 2.09784 R14 2.91200 0.00000 0.00000 0.00000 0.00000 2.91200 R15 2.09784 0.00000 0.00000 0.00000 0.00000 2.09784 R16 2.09494 0.00000 0.00000 0.00001 0.00001 2.09494 R17 2.07528 0.00000 0.00000 0.00000 0.00000 2.07528 R18 2.07410 0.00000 0.00000 0.00000 0.00000 2.07410 R19 2.74459 0.00000 0.00000 0.00000 0.00000 2.74459 R20 2.74458 0.00000 0.00000 0.00000 0.00000 2.74458 R21 2.66898 0.00001 0.00000 0.00001 0.00001 2.66899 R22 2.66904 -0.00001 0.00000 -0.00001 -0.00001 2.66903 R23 2.02846 0.00001 0.00000 0.00001 0.00001 2.02847 R24 2.64725 0.00000 0.00000 -0.00001 -0.00001 2.64724 R25 2.02850 0.00000 0.00000 -0.00001 -0.00001 2.02849 A1 2.05850 0.00000 0.00000 -0.00002 -0.00002 2.05848 A2 2.09698 0.00000 0.00000 0.00001 0.00001 2.09699 A3 2.11454 0.00000 0.00000 0.00001 0.00001 2.11455 A4 2.05848 0.00000 0.00000 0.00002 0.00002 2.05850 A5 2.09699 0.00000 0.00000 -0.00001 -0.00001 2.09698 A6 2.11455 0.00000 0.00000 -0.00001 -0.00001 2.11454 A7 2.10639 0.00000 0.00000 -0.00003 -0.00003 2.10636 A8 2.09766 0.00000 0.00000 0.00002 0.00002 2.09768 A9 1.66902 0.00000 0.00000 -0.00005 -0.00005 1.66897 A10 2.00372 0.00000 0.00000 -0.00003 -0.00003 2.00369 A11 1.71063 0.00001 0.00000 0.00029 0.00029 1.71092 A12 1.69719 0.00000 0.00000 -0.00015 -0.00015 1.69704 A13 2.10633 0.00000 0.00000 0.00003 0.00003 2.10636 A14 2.09764 0.00000 0.00000 -0.00002 -0.00002 2.09762 A15 1.66901 0.00000 0.00000 0.00005 0.00005 1.66906 A16 2.00363 0.00000 0.00000 0.00005 0.00005 2.00368 A17 1.71120 -0.00001 0.00000 -0.00033 -0.00033 1.71087 A18 1.69705 0.00000 0.00000 0.00013 0.00013 1.69718 A19 1.91820 0.00000 0.00000 0.00000 0.00000 1.91820 A20 1.88375 0.00000 0.00000 -0.00001 -0.00001 1.88374 A21 1.96886 0.00000 0.00000 0.00000 0.00000 1.96886 A22 1.84594 0.00000 0.00000 0.00001 0.00001 1.84595 A23 1.93015 0.00000 0.00000 0.00000 0.00000 1.93015 A24 1.91228 0.00000 0.00000 0.00000 0.00000 1.91228 A25 1.96886 0.00000 0.00000 0.00000 0.00000 1.96886 A26 1.88375 0.00000 0.00000 0.00002 0.00002 1.88377 A27 1.91820 0.00000 0.00000 -0.00002 -0.00002 1.91819 A28 1.91229 0.00000 0.00000 0.00000 0.00000 1.91229 A29 1.93015 0.00000 0.00000 0.00000 0.00000 1.93015 A30 1.84595 0.00000 0.00000 -0.00001 -0.00001 1.84594 A31 2.02283 0.00000 0.00000 0.00000 0.00000 2.02283 A32 1.88855 0.00000 0.00000 0.00000 0.00000 1.88855 A33 1.88855 0.00000 0.00000 0.00000 0.00000 1.88855 A34 1.89787 0.00000 0.00000 0.00000 0.00000 1.89787 A35 1.89788 0.00000 0.00000 0.00000 0.00000 1.89788 A36 1.86179 0.00000 0.00000 0.00000 0.00000 1.86179 A37 1.87452 0.00000 0.00000 0.00000 0.00000 1.87452 A38 1.87453 0.00000 0.00000 0.00000 0.00000 1.87452 A39 1.79122 0.00000 0.00000 0.00003 0.00003 1.79125 A40 1.53303 0.00000 0.00000 -0.00022 -0.00022 1.53280 A41 1.88079 0.00001 0.00000 0.00007 0.00007 1.88086 A42 1.94096 0.00000 0.00000 0.00002 0.00002 1.94098 A43 1.90601 0.00000 0.00000 -0.00001 -0.00001 1.90600 A44 2.30116 0.00000 0.00000 0.00006 0.00006 2.30122 A45 1.79129 0.00000 0.00000 -0.00003 -0.00003 1.79126 A46 1.88099 -0.00001 0.00000 -0.00007 -0.00007 1.88093 A47 1.53284 0.00000 0.00000 0.00014 0.00014 1.53298 A48 1.90596 0.00000 0.00000 0.00001 0.00001 1.90597 A49 1.94095 0.00000 0.00000 -0.00002 -0.00002 1.94093 A50 2.30116 0.00000 0.00000 -0.00002 -0.00002 2.30114 D1 0.00005 0.00000 0.00000 -0.00002 -0.00002 0.00003 D2 -2.96992 0.00000 0.00000 -0.00003 -0.00003 -2.96995 D3 2.97003 0.00000 0.00000 -0.00004 -0.00004 2.96999 D4 0.00006 0.00000 0.00000 -0.00006 -0.00006 0.00001 D5 2.95451 0.00000 0.00000 -0.00020 -0.00020 2.95431 D6 -0.61604 0.00000 0.00000 -0.00004 -0.00004 -0.61608 D7 1.15988 0.00000 0.00000 0.00015 0.00015 1.16003 D8 -0.01365 0.00000 0.00000 -0.00018 -0.00018 -0.01383 D9 2.69898 0.00000 0.00000 -0.00002 -0.00002 2.69896 D10 -1.80829 0.00000 0.00000 0.00017 0.00017 -1.80812 D11 -2.95406 0.00000 0.00000 -0.00016 -0.00016 -2.95422 D12 0.61601 0.00000 0.00000 -0.00005 -0.00005 0.61596 D13 -1.16008 0.00000 0.00000 0.00015 0.00015 -1.15993 D14 0.01409 0.00000 0.00000 -0.00014 -0.00014 0.01395 D15 -2.69902 0.00000 0.00000 -0.00004 -0.00004 -2.69906 D16 1.80807 0.00000 0.00000 0.00017 0.00017 1.80824 D17 -0.58688 0.00000 0.00000 0.00019 0.00019 -0.58669 D18 1.52833 0.00000 0.00000 0.00020 0.00020 1.52853 D19 -2.74966 0.00000 0.00000 0.00020 0.00020 -2.74946 D20 2.95928 0.00000 0.00000 0.00029 0.00029 2.95956 D21 -1.20870 0.00000 0.00000 0.00030 0.00030 -1.20840 D22 0.79650 0.00000 0.00000 0.00030 0.00030 0.79680 D23 1.17332 0.00000 0.00000 0.00004 0.00004 1.17336 D24 -2.99465 0.00000 0.00000 0.00005 0.00005 -2.99460 D25 -0.98945 0.00000 0.00000 0.00005 0.00005 -0.98940 D26 3.02761 0.00000 0.00000 -0.00010 -0.00010 3.02752 D27 -1.31379 0.00000 0.00000 -0.00012 -0.00012 -1.31391 D28 1.01701 0.00000 0.00000 -0.00013 -0.00013 1.01688 D29 -1.12411 0.00000 0.00000 -0.00008 -0.00008 -1.12419 D30 0.81767 0.00000 0.00000 -0.00010 -0.00010 0.81757 D31 -3.13472 0.00000 0.00000 -0.00011 -0.00011 -3.13482 D32 0.90781 0.00000 0.00000 -0.00008 -0.00008 0.90773 D33 2.84959 0.00000 0.00000 -0.00010 -0.00010 2.84949 D34 -1.10280 0.00000 0.00000 -0.00011 -0.00011 -1.10291 D35 2.74956 0.00000 0.00000 0.00018 0.00018 2.74974 D36 -1.52842 0.00000 0.00000 0.00018 0.00018 -1.52824 D37 0.58679 0.00000 0.00000 0.00018 0.00018 0.58696 D38 -0.79705 0.00000 0.00000 0.00033 0.00033 -0.79672 D39 1.20816 0.00000 0.00000 0.00033 0.00033 1.20849 D40 -2.95982 0.00000 0.00000 0.00033 0.00033 -2.95950 D41 0.98946 0.00000 0.00000 0.00004 0.00004 0.98950 D42 2.99466 0.00000 0.00000 0.00004 0.00004 2.99470 D43 -1.17332 0.00000 0.00000 0.00004 0.00004 -1.17328 D44 -3.02744 0.00000 0.00000 -0.00010 -0.00010 -3.02753 D45 -1.01677 0.00000 0.00000 -0.00012 -0.00012 -1.01689 D46 1.31401 0.00000 0.00000 -0.00011 -0.00011 1.31391 D47 1.12424 0.00000 0.00000 -0.00007 -0.00007 1.12417 D48 3.13491 0.00000 0.00000 -0.00010 -0.00010 3.13481 D49 -0.81750 0.00000 0.00000 -0.00008 -0.00008 -0.81758 D50 -0.90768 0.00000 0.00000 -0.00008 -0.00008 -0.90775 D51 1.10299 0.00000 0.00000 -0.00010 -0.00010 1.10289 D52 -2.84942 0.00000 0.00000 -0.00009 -0.00009 -2.84950 D53 0.00006 0.00000 0.00000 -0.00023 -0.00023 -0.00016 D54 -2.09885 0.00000 0.00000 -0.00025 -0.00025 -2.09910 D55 2.15623 0.00000 0.00000 -0.00024 -0.00024 2.15599 D56 -2.15611 0.00000 0.00000 -0.00023 -0.00023 -2.15634 D57 2.02817 0.00000 0.00000 -0.00025 -0.00025 2.02791 D58 0.00006 0.00000 0.00000 -0.00025 -0.00025 -0.00019 D59 2.09898 0.00000 0.00000 -0.00024 -0.00024 2.09874 D60 0.00007 0.00000 0.00000 -0.00026 -0.00026 -0.00020 D61 -2.02804 0.00000 0.00000 -0.00026 -0.00026 -2.02829 D62 -2.08565 0.00000 0.00000 -0.00001 -0.00001 -2.08567 D63 1.98681 0.00000 0.00000 -0.00001 -0.00001 1.98680 D64 -0.05721 0.00000 0.00000 -0.00001 -0.00001 -0.05723 D65 2.08568 0.00000 0.00000 0.00000 0.00000 2.08568 D66 -1.98677 0.00000 0.00000 0.00000 0.00000 -1.98677 D67 0.05724 0.00000 0.00000 0.00000 0.00000 0.05725 D68 -1.95612 0.00000 0.00000 -0.00008 -0.00008 -1.95620 D69 2.71081 0.00000 0.00000 0.00015 0.00015 2.71097 D70 0.03613 0.00000 0.00000 0.00002 0.00002 0.03615 D71 1.95629 0.00000 0.00000 -0.00008 -0.00008 1.95621 D72 -0.03622 0.00000 0.00000 0.00001 0.00001 -0.03621 D73 -2.71082 0.00000 0.00000 0.00006 0.00006 -2.71076 D74 -0.00011 0.00000 0.00000 0.00011 0.00011 0.00000 D75 1.93344 0.00000 0.00000 0.00005 0.00005 1.93349 D76 -1.80666 0.00000 0.00000 -0.00001 -0.00001 -1.80668 D77 -1.93350 0.00000 0.00000 0.00005 0.00005 -1.93345 D78 0.00005 0.00000 0.00000 -0.00002 -0.00002 0.00004 D79 2.54313 0.00000 0.00000 -0.00008 -0.00008 2.54306 D80 1.80650 0.00000 0.00000 -0.00011 -0.00011 1.80639 D81 -2.54313 0.00000 0.00000 -0.00017 -0.00017 -2.54330 D82 -0.00005 0.00000 0.00000 -0.00023 -0.00023 -0.00028 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000774 0.001800 YES RMS Displacement 0.000139 0.001200 YES Predicted change in Energy=-1.126234D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4063 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3907 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0853 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3907 -DE/DX = 0.0 ! ! R5 R(2,6) 1.0853 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0896 -DE/DX = 0.0 ! ! R7 R(3,12) 1.5074 -DE/DX = 0.0 ! ! R8 R(3,20) 2.1445 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0896 -DE/DX = 0.0 ! ! R10 R(4,9) 1.5074 -DE/DX = 0.0 ! ! R11 R(4,22) 2.1445 -DE/DX = 0.0 ! ! R12 R(9,10) 1.1086 -DE/DX = 0.0 ! ! R13 R(9,11) 1.1101 -DE/DX = 0.0 ! ! R14 R(9,12) 1.541 -DE/DX = 0.0 ! ! R15 R(12,13) 1.1101 -DE/DX = 0.0 ! ! R16 R(12,14) 1.1086 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0982 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0976 -DE/DX = 0.0 ! ! R19 R(15,18) 1.4524 -DE/DX = 0.0 ! ! R20 R(15,19) 1.4524 -DE/DX = 0.0 ! ! R21 R(18,20) 1.4124 -DE/DX = 0.0 ! ! R22 R(19,22) 1.4124 -DE/DX = 0.0 ! ! R23 R(20,21) 1.0734 -DE/DX = 0.0 ! ! R24 R(20,22) 1.4009 -DE/DX = 0.0 ! ! R25 R(22,23) 1.0734 -DE/DX = 0.0 ! ! A1 A(2,1,4) 117.9433 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.1482 -DE/DX = 0.0 ! ! A3 A(4,1,5) 121.1542 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.9424 -DE/DX = 0.0 ! ! A5 A(1,2,6) 120.1485 -DE/DX = 0.0 ! ! A6 A(3,2,6) 121.1546 -DE/DX = 0.0 ! ! A7 A(2,3,7) 120.6874 -DE/DX = 0.0 ! ! A8 A(2,3,12) 120.1871 -DE/DX = 0.0 ! ! A9 A(2,3,20) 95.6276 -DE/DX = 0.0 ! ! A10 A(7,3,12) 114.8046 -DE/DX = 0.0 ! ! A11 A(7,3,20) 98.0118 -DE/DX = 0.0 ! ! A12 A(12,3,20) 97.2418 -DE/DX = 0.0 ! ! A13 A(1,4,8) 120.6837 -DE/DX = 0.0 ! ! A14 A(1,4,9) 120.1858 -DE/DX = 0.0 ! ! A15 A(1,4,22) 95.6272 -DE/DX = 0.0 ! ! A16 A(8,4,9) 114.7998 -DE/DX = 0.0 ! ! A17 A(8,4,22) 98.0443 -DE/DX = 0.0 ! ! A18 A(9,4,22) 97.2338 -DE/DX = 0.0 ! ! A19 A(4,9,10) 109.9047 -DE/DX = 0.0 ! ! A20 A(4,9,11) 107.9312 -DE/DX = 0.0 ! ! A21 A(4,9,12) 112.8076 -DE/DX = 0.0 ! ! A22 A(10,9,11) 105.7649 -DE/DX = 0.0 ! ! A23 A(10,9,12) 110.5897 -DE/DX = 0.0 ! ! A24 A(11,9,12) 109.5656 -DE/DX = 0.0 ! ! A25 A(3,12,9) 112.8074 -DE/DX = 0.0 ! ! A26 A(3,12,13) 107.9308 -DE/DX = 0.0 ! ! A27 A(3,12,14) 109.9049 -DE/DX = 0.0 ! ! A28 A(9,12,13) 109.5661 -DE/DX = 0.0 ! ! A29 A(9,12,14) 110.5895 -DE/DX = 0.0 ! ! A30 A(13,12,14) 105.7649 -DE/DX = 0.0 ! ! A31 A(16,15,17) 115.8998 -DE/DX = 0.0 ! ! A32 A(16,15,18) 108.2059 -DE/DX = 0.0 ! ! A33 A(16,15,19) 108.2058 -DE/DX = 0.0 ! ! A34 A(17,15,18) 108.7398 -DE/DX = 0.0 ! ! A35 A(17,15,19) 108.7404 -DE/DX = 0.0 ! ! A36 A(18,15,19) 106.6728 -DE/DX = 0.0 ! ! A37 A(15,18,20) 107.4021 -DE/DX = 0.0 ! ! A38 A(15,19,22) 107.4024 -DE/DX = 0.0 ! ! A39 A(3,20,18) 102.6293 -DE/DX = 0.0 ! ! A40 A(3,20,21) 87.8359 -DE/DX = 0.0 ! ! A41 A(3,20,22) 107.761 -DE/DX = 0.0 ! ! A42 A(18,20,21) 111.2087 -DE/DX = 0.0 ! ! A43 A(18,20,22) 109.2061 -DE/DX = 0.0 ! ! A44 A(21,20,22) 131.8465 -DE/DX = 0.0 ! ! A45 A(4,22,19) 102.6334 -DE/DX = 0.0 ! ! A46 A(4,22,20) 107.773 -DE/DX = 0.0 ! ! A47 A(4,22,23) 87.8252 -DE/DX = 0.0 ! ! A48 A(19,22,20) 109.2034 -DE/DX = 0.0 ! ! A49 A(19,22,23) 111.2085 -DE/DX = 0.0 ! ! A50 A(20,22,23) 131.8466 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) 0.0029 -DE/DX = 0.0 ! ! D2 D(4,1,2,6) -170.1637 -DE/DX = 0.0 ! ! D3 D(5,1,2,3) 170.1703 -DE/DX = 0.0 ! ! D4 D(5,1,2,6) 0.0037 -DE/DX = 0.0 ! ! D5 D(2,1,4,8) 169.2812 -DE/DX = 0.0 ! ! D6 D(2,1,4,9) -35.2965 -DE/DX = 0.0 ! ! D7 D(2,1,4,22) 66.4562 -DE/DX = 0.0 ! ! D8 D(5,1,4,8) -0.7823 -DE/DX = 0.0 ! ! D9 D(5,1,4,9) 154.64 -DE/DX = 0.0 ! ! D10 D(5,1,4,22) -103.6073 -DE/DX = 0.0 ! ! D11 D(1,2,3,7) -169.2554 -DE/DX = 0.0 ! ! D12 D(1,2,3,12) 35.2948 -DE/DX = 0.0 ! ! D13 D(1,2,3,20) -66.4679 -DE/DX = 0.0 ! ! D14 D(6,2,3,7) 0.8074 -DE/DX = 0.0 ! ! D15 D(6,2,3,12) -154.6425 -DE/DX = 0.0 ! ! D16 D(6,2,3,20) 103.5948 -DE/DX = 0.0 ! ! D17 D(2,3,12,9) -33.6259 -DE/DX = 0.0 ! ! D18 D(2,3,12,13) 87.5667 -DE/DX = 0.0 ! ! D19 D(2,3,12,14) -157.5436 -DE/DX = 0.0 ! ! D20 D(7,3,12,9) 169.554 -DE/DX = 0.0 ! ! D21 D(7,3,12,13) -69.2533 -DE/DX = 0.0 ! ! D22 D(7,3,12,14) 45.6363 -DE/DX = 0.0 ! ! D23 D(20,3,12,9) 67.2263 -DE/DX = 0.0 ! ! D24 D(20,3,12,13) -171.581 -DE/DX = 0.0 ! ! D25 D(20,3,12,14) -56.6914 -DE/DX = 0.0 ! ! D26 D(2,3,20,18) 173.4696 -DE/DX = 0.0 ! ! D27 D(2,3,20,21) -75.2746 -DE/DX = 0.0 ! ! D28 D(2,3,20,22) 58.2703 -DE/DX = 0.0 ! ! D29 D(7,3,20,18) -64.4067 -DE/DX = 0.0 ! ! D30 D(7,3,20,21) 46.8492 -DE/DX = 0.0 ! ! D31 D(7,3,20,22) -179.606 -DE/DX = 0.0 ! ! D32 D(12,3,20,18) 52.0135 -DE/DX = 0.0 ! ! D33 D(12,3,20,21) 163.2694 -DE/DX = 0.0 ! ! D34 D(12,3,20,22) -63.1857 -DE/DX = 0.0 ! ! D35 D(1,4,9,10) 157.5384 -DE/DX = 0.0 ! ! D36 D(1,4,9,11) -87.572 -DE/DX = 0.0 ! ! D37 D(1,4,9,12) 33.6204 -DE/DX = 0.0 ! ! D38 D(8,4,9,10) -45.6674 -DE/DX = 0.0 ! ! D39 D(8,4,9,11) 69.2222 -DE/DX = 0.0 ! ! D40 D(8,4,9,12) -169.5854 -DE/DX = 0.0 ! ! D41 D(22,4,9,10) 56.6919 -DE/DX = 0.0 ! ! D42 D(22,4,9,11) 171.5815 -DE/DX = 0.0 ! ! D43 D(22,4,9,12) -67.2261 -DE/DX = 0.0 ! ! D44 D(1,4,22,19) -173.4593 -DE/DX = 0.0 ! ! D45 D(1,4,22,20) -58.2564 -DE/DX = 0.0 ! ! D46 D(1,4,22,23) 75.2873 -DE/DX = 0.0 ! ! D47 D(8,4,22,19) 64.4143 -DE/DX = 0.0 ! ! D48 D(8,4,22,20) 179.6171 -DE/DX = 0.0 ! ! D49 D(8,4,22,23) -46.8392 -DE/DX = 0.0 ! ! D50 D(9,4,22,19) -52.0061 -DE/DX = 0.0 ! ! D51 D(9,4,22,20) 63.1967 -DE/DX = 0.0 ! ! D52 D(9,4,22,23) -163.2596 -DE/DX = 0.0 ! ! D53 D(4,9,12,3) 0.0036 -DE/DX = 0.0 ! ! D54 D(4,9,12,13) -120.2552 -DE/DX = 0.0 ! ! D55 D(4,9,12,14) 123.5431 -DE/DX = 0.0 ! ! D56 D(10,9,12,3) -123.5359 -DE/DX = 0.0 ! ! D57 D(10,9,12,13) 116.2053 -DE/DX = 0.0 ! ! D58 D(10,9,12,14) 0.0036 -DE/DX = 0.0 ! ! D59 D(11,9,12,3) 120.2626 -DE/DX = 0.0 ! ! D60 D(11,9,12,13) 0.0038 -DE/DX = 0.0 ! ! D61 D(11,9,12,14) -116.198 -DE/DX = 0.0 ! ! D62 D(16,15,18,20) -119.499 -DE/DX = 0.0 ! ! D63 D(17,15,18,20) 113.8358 -DE/DX = 0.0 ! ! D64 D(19,15,18,20) -3.2781 -DE/DX = 0.0 ! ! D65 D(16,15,19,22) 119.5008 -DE/DX = 0.0 ! ! D66 D(17,15,19,22) -113.8336 -DE/DX = 0.0 ! ! D67 D(18,15,19,22) 3.2799 -DE/DX = 0.0 ! ! D68 D(15,18,20,3) -112.0774 -DE/DX = 0.0 ! ! D69 D(15,18,20,21) 155.3183 -DE/DX = 0.0 ! ! D70 D(15,18,20,22) 2.0703 -DE/DX = 0.0 ! ! D71 D(15,19,22,4) 112.0872 -DE/DX = 0.0 ! ! D72 D(15,19,22,20) -2.075 -DE/DX = 0.0 ! ! D73 D(15,19,22,23) -155.3187 -DE/DX = 0.0 ! ! D74 D(3,20,22,4) -0.0065 -DE/DX = 0.0 ! ! D75 D(3,20,22,19) 110.778 -DE/DX = 0.0 ! ! D76 D(3,20,22,23) -103.5142 -DE/DX = 0.0 ! ! D77 D(18,20,22,4) -110.7816 -DE/DX = 0.0 ! ! D78 D(18,20,22,19) 0.003 -DE/DX = 0.0 ! ! D79 D(18,20,22,23) 145.7108 -DE/DX = 0.0 ! ! D80 D(21,20,22,4) 103.5047 -DE/DX = 0.0 ! ! D81 D(21,20,22,19) -145.7108 -DE/DX = 0.0 ! ! D82 D(21,20,22,23) -0.003 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.568683 -0.476623 -0.005433 2 6 0 -0.594580 0.928019 0.058375 3 6 0 -1.535325 1.525301 0.890338 4 6 0 -1.485478 -1.181081 0.767357 5 1 0 0.035611 -0.977178 -0.755268 6 1 0 -0.010410 1.516370 -0.642032 7 1 0 -1.714668 2.599101 0.846126 8 1 0 -1.624908 -2.252413 0.625918 9 6 0 -1.886595 -0.665153 2.125769 10 1 0 -2.870528 -1.086682 2.414161 11 1 0 -1.160886 -1.057774 2.868452 12 6 0 -1.914894 0.873963 2.195719 13 1 0 -1.202791 1.223993 2.972105 14 1 0 -2.913127 1.231217 2.519566 15 6 0 -4.965210 0.097143 1.085315 16 1 0 -6.007135 0.093738 0.738325 17 1 0 -4.821806 0.050474 2.172472 18 8 0 -4.322940 1.298238 0.581082 19 8 0 -4.280183 -1.029030 0.475525 20 6 0 -3.245869 0.889948 -0.236226 21 1 0 -2.999194 1.644237 -0.959013 22 6 0 -3.220113 -0.509240 -0.299674 23 1 0 -2.947141 -1.185483 -1.087354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406329 0.000000 3 C 2.396769 1.390651 0.000000 4 C 1.390676 2.396802 2.709634 0.000000 5 H 1.085347 2.165393 3.382050 2.161869 0.000000 6 H 2.165398 1.085349 2.161852 3.382077 2.496541 7 H 3.390946 2.160478 1.089571 3.787943 4.291586 8 H 2.160474 3.390992 3.788016 1.089586 2.508231 9 C 2.512859 2.912322 2.539246 1.507435 3.477443 10 H 3.394864 3.845606 3.305641 2.153889 4.301502 11 H 2.991264 3.487207 3.274969 2.129593 3.816995 12 C 2.912291 2.512845 1.507426 2.539256 3.992432 13 H 3.487108 2.991211 2.129582 3.274936 4.502455 14 H 3.845616 3.394857 2.153882 3.305692 4.929159 15 C 4.566003 4.565891 3.720451 3.720684 5.436002 16 H 5.518627 5.518524 4.697825 4.698020 6.316047 17 H 4.807303 4.807175 3.823603 3.823894 5.763873 18 O 4.193874 3.782982 2.813893 3.772653 5.095126 19 O 3.783081 4.193771 3.772389 2.814011 4.488164 20 C 3.014649 2.667878 2.144477 2.897468 3.810994 21 H 3.363740 2.707437 2.361600 3.640620 4.015391 22 C 2.667906 3.014520 2.897239 2.144501 3.320583 23 H 2.707415 3.363648 3.640445 2.361447 3.008401 6 7 8 9 10 6 H 0.000000 7 H 2.508270 0.000000 8 H 4.291623 4.857339 0.000000 9 C 3.992472 3.510327 2.199416 0.000000 10 H 4.929145 4.168902 2.471500 1.108594 0.000000 11 H 4.502590 4.215355 2.582913 1.110128 1.769207 12 C 3.477438 2.199453 3.510355 1.540964 2.192050 13 H 3.816968 2.583162 4.215232 2.180079 2.903768 14 H 4.301486 2.471399 4.169064 2.192045 2.320686 15 C 5.435804 4.108896 4.109632 3.337890 2.748630 16 H 6.315851 4.971291 4.972019 4.413589 3.747015 17 H 5.763664 4.231903 4.232644 3.021551 2.271349 18 O 4.487929 2.926700 4.459654 3.489518 3.340288 19 O 5.094993 4.458984 2.927417 2.930013 2.397658 20 C 3.320434 2.537177 3.639401 3.137672 3.327537 21 H 3.008265 2.412530 4.425444 4.010865 4.341979 22 C 3.810840 3.638819 2.537726 2.772247 2.796525 23 H 4.015310 4.424976 2.412870 3.423400 3.503747 11 12 13 14 15 11 H 0.000000 12 C 2.180071 0.000000 13 H 2.284505 1.110130 0.000000 14 H 2.903714 1.108592 1.769207 0.000000 15 C 4.357327 3.337794 4.357243 2.748498 0.000000 16 H 5.417523 4.413522 5.417469 3.746940 1.098190 17 H 3.887794 3.021392 3.887652 2.271054 1.097567 18 O 4.558667 2.930144 3.931645 2.397871 1.452374 19 O 3.931532 3.489274 4.558439 3.340009 1.452367 20 C 4.216611 2.772383 3.818264 2.796708 2.308926 21 H 5.032865 3.423647 4.342506 3.504070 3.230788 22 C 3.818158 3.137488 4.216423 3.327393 2.308951 23 H 4.342283 4.010663 5.032648 4.341829 3.230824 16 17 18 19 20 16 H 0.000000 17 H 1.861089 0.000000 18 O 2.076550 2.082860 0.000000 19 O 2.076544 2.082862 2.330053 0.000000 20 C 3.034516 2.998353 1.412365 2.293222 0.000000 21 H 3.785857 3.958307 2.060075 3.293203 1.073416 22 C 3.034553 2.998367 2.293236 1.412396 1.400862 23 H 3.785905 3.958337 3.293232 2.060114 2.262979 21 22 23 21 H 0.000000 22 C 2.262962 0.000000 23 H 2.833108 1.073434 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.023541 -0.702764 -0.702773 2 6 0 2.023334 0.703565 -0.702345 3 6 0 1.093983 1.354821 0.101447 4 6 0 1.094332 -1.354812 0.100584 5 1 0 2.618297 -1.247559 -1.429025 6 1 0 2.617881 1.248982 -1.428303 7 1 0 0.934269 2.428634 0.008808 8 1 0 0.935299 -2.428704 0.007511 9 6 0 0.703239 -0.770945 1.434191 10 1 0 -0.288118 -1.161005 1.740861 11 1 0 1.421945 -1.142888 2.194128 12 6 0 0.703088 0.770018 1.434692 13 1 0 1.421771 1.141617 2.194822 14 1 0 -0.288325 1.159681 1.741677 15 6 0 -2.361343 -0.000205 0.359105 16 1 0 -3.403292 -0.000211 0.012170 17 1 0 -2.218391 -0.000442 1.447323 18 8 0 -1.697436 1.165011 -0.198468 19 8 0 -1.697242 -1.165041 -0.199014 20 6 0 -0.628323 0.700694 -0.996079 21 1 0 -0.368192 1.417010 -1.752018 22 6 0 -0.628157 -0.700168 -0.996392 23 1 0 -0.367892 -1.416098 -1.752677 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9000246 1.0978029 1.0231853 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16990 -1.08389 -1.06195 -0.97186 -0.94750 Alpha occ. eigenvalues -- -0.94382 -0.87094 -0.80574 -0.78358 -0.76468 Alpha occ. eigenvalues -- -0.65774 -0.64637 -0.62452 -0.59962 -0.57201 Alpha occ. eigenvalues -- -0.57093 -0.55800 -0.52432 -0.50339 -0.50086 Alpha occ. eigenvalues -- -0.49232 -0.48980 -0.47426 -0.46324 -0.43306 Alpha occ. eigenvalues -- -0.42410 -0.42274 -0.39272 -0.30820 -0.30190 Alpha virt. eigenvalues -- 0.01160 0.01458 0.05898 0.07900 0.08625 Alpha virt. eigenvalues -- 0.10960 0.15053 0.15320 0.15900 0.16613 Alpha virt. eigenvalues -- 0.17783 0.17930 0.18452 0.18523 0.19413 Alpha virt. eigenvalues -- 0.20262 0.20760 0.20875 0.21392 0.21796 Alpha virt. eigenvalues -- 0.22341 0.23072 0.23448 0.23711 0.23925 Alpha virt. eigenvalues -- 0.23990 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16990 -1.08389 -1.06195 -0.97186 -0.94750 1 1 C 1S 0.05036 0.35475 0.01501 0.14088 0.38463 2 1PX -0.02395 -0.08928 -0.00891 -0.01439 0.01171 3 1PY 0.00885 0.06367 -0.01133 0.03199 0.09505 4 1PZ 0.01353 0.07424 0.00400 -0.03794 -0.02303 5 2 C 1S 0.05037 0.35477 -0.01503 0.14095 0.38463 6 1PX -0.02396 -0.08927 0.00892 -0.01440 0.01174 7 1PY -0.00886 -0.06373 -0.01132 -0.03193 -0.09503 8 1PZ 0.01353 0.07420 -0.00401 -0.03794 -0.02308 9 3 C 1S 0.07569 0.34946 -0.04558 -0.01408 0.04374 10 1PX -0.01825 0.03888 0.01517 0.02025 0.12740 11 1PY -0.02592 -0.10882 -0.00250 0.00172 -0.03208 12 1PZ 0.00110 0.00646 0.00276 -0.13299 -0.13714 13 4 C 1S 0.07567 0.34943 0.04557 -0.01420 0.04374 14 1PX -0.01825 0.03885 -0.01517 0.02024 0.12739 15 1PY 0.02592 0.10882 -0.00249 -0.00162 0.03219 16 1PZ 0.00112 0.00654 -0.00275 -0.13297 -0.13711 17 5 H 1S 0.01265 0.10626 0.00633 0.06573 0.16452 18 6 H 1S 0.01265 0.10627 -0.00634 0.06576 0.16452 19 7 H 1S 0.02720 0.11187 -0.02572 0.00013 -0.00057 20 8 H 1S 0.02718 0.11186 0.02570 0.00006 -0.00056 21 9 C 1S 0.08108 0.32368 0.02501 -0.30793 -0.28367 22 1PX -0.01142 0.03522 -0.00482 0.00652 0.03093 23 1PY 0.01309 0.05001 -0.01501 -0.05623 -0.05010 24 1PZ -0.02365 -0.07930 -0.01048 -0.03813 -0.04065 25 10 H 1S 0.04718 0.11257 0.02051 -0.14378 -0.13428 26 11 H 1S 0.02515 0.12582 0.00897 -0.14070 -0.12412 27 12 C 1S 0.08109 0.32370 -0.02500 -0.30789 -0.28367 28 1PX -0.01142 0.03523 0.00481 0.00652 0.03092 29 1PY -0.01307 -0.04995 -0.01503 0.05628 0.05014 30 1PZ -0.02367 -0.07935 0.01047 -0.03811 -0.04062 31 13 H 1S 0.02515 0.12582 -0.00897 -0.14068 -0.12411 32 14 H 1S 0.04719 0.11257 -0.02050 -0.14377 -0.13428 33 15 C 1S 0.33187 -0.11907 0.00004 -0.34958 0.29622 34 1PX 0.15155 -0.02325 0.00003 0.02437 -0.03454 35 1PY 0.00005 -0.00002 -0.25060 -0.00001 0.00000 36 1PZ -0.11792 0.04121 -0.00007 -0.04428 0.00186 37 16 H 1S 0.10120 -0.04737 0.00002 -0.15741 0.14581 38 17 H 1S 0.10829 -0.02762 0.00002 -0.18248 0.12004 39 18 O 1S 0.47134 -0.14692 -0.62422 -0.04710 0.05201 40 1PX 0.05744 0.03527 -0.05469 0.16516 -0.14870 41 1PY -0.21079 0.05207 0.08855 0.04784 -0.05378 42 1PZ -0.03226 -0.00505 0.03466 -0.15667 0.10292 43 19 O 1S 0.47128 -0.14688 0.62427 -0.04702 0.05200 44 1PX 0.05739 0.03528 0.05466 0.16514 -0.14871 45 1PY 0.21081 -0.05205 0.08861 -0.04772 0.05370 46 1PZ -0.03215 -0.00508 -0.03460 -0.15668 0.10294 47 20 C 1S 0.29182 0.07907 -0.15746 0.36396 -0.22063 48 1PX -0.13048 0.09778 0.11556 0.00273 0.01709 49 1PY -0.07009 -0.01763 -0.11102 -0.07825 0.04172 50 1PZ 0.10478 -0.00692 -0.08469 -0.04914 0.00419 51 21 H 1S 0.07242 0.05047 -0.06544 0.16181 -0.08342 52 22 C 1S 0.29179 0.07908 0.15746 0.36393 -0.22062 53 1PX -0.13048 0.09777 -0.11555 0.00268 0.01710 54 1PY 0.07003 0.01764 -0.11106 0.07830 -0.04171 55 1PZ 0.10479 -0.00690 0.08464 -0.04910 0.00417 56 23 H 1S 0.07241 0.05048 0.06543 0.16179 -0.08342 6 7 8 9 10 O O O O O Eigenvalues -- -0.94382 -0.87094 -0.80574 -0.78358 -0.76468 1 1 C 1S 0.23775 -0.07763 0.00978 0.29743 -0.19333 2 1PX -0.07872 -0.02542 -0.00870 -0.01655 -0.17506 3 1PY -0.16946 -0.01740 -0.00559 -0.19921 -0.22359 4 1PZ 0.06385 -0.01098 -0.02739 -0.01135 0.15034 5 2 C 1S -0.23767 -0.07766 -0.00973 -0.29740 -0.19337 6 1PX 0.07877 -0.02542 0.00872 0.01663 -0.17513 7 1PY -0.16942 0.01738 -0.00566 -0.19923 0.22342 8 1PZ -0.06397 -0.01098 0.02737 0.01121 0.15048 9 3 C 1S -0.45394 -0.02357 0.05752 -0.06514 0.36561 10 1PX -0.03379 -0.04073 0.02487 -0.17616 -0.02626 11 1PY -0.01885 -0.00080 -0.00327 0.00854 0.13715 12 1PZ -0.00207 -0.01771 0.11102 0.23803 -0.01586 13 4 C 1S 0.45395 -0.02353 -0.05759 0.06511 0.36562 14 1PX 0.03383 -0.04072 -0.02487 0.17617 -0.02617 15 1PY -0.01882 0.00080 -0.00315 0.00875 -0.13714 16 1PZ 0.00204 -0.01771 -0.11102 -0.23801 -0.01597 17 5 H 1S 0.10909 -0.03511 0.01380 0.19245 -0.13853 18 6 H 1S -0.10905 -0.03512 -0.01379 -0.19243 -0.13856 19 7 H 1S -0.21778 -0.00844 0.01275 -0.01916 0.25249 20 8 H 1S 0.21778 -0.00843 -0.01285 0.01915 0.25249 21 9 C 1S 0.23449 -0.02637 -0.17096 -0.31602 -0.15479 22 1PX 0.02804 -0.02641 -0.01192 0.02752 0.03890 23 1PY -0.13933 -0.00032 0.09398 0.17134 -0.15144 24 1PZ -0.07895 -0.00225 -0.00721 -0.03220 -0.19140 25 10 H 1S 0.10596 0.00699 -0.09157 -0.19323 -0.08800 26 11 H 1S 0.11099 -0.02196 -0.10082 -0.17610 -0.10278 27 12 C 1S -0.23454 -0.02637 0.17097 0.31602 -0.15474 28 1PX -0.02799 -0.02642 0.01189 -0.02755 0.03886 29 1PY -0.13938 0.00031 0.09395 0.17131 0.15160 30 1PZ 0.07885 -0.00224 0.00728 0.03233 -0.19130 31 13 H 1S -0.11101 -0.02196 0.10082 0.17611 -0.10276 32 14 H 1S -0.10600 0.00700 0.09158 0.19323 -0.08797 33 15 C 1S -0.00006 0.43115 -0.00003 -0.00001 0.04223 34 1PX 0.00000 -0.09796 0.00000 0.00001 -0.02503 35 1PY 0.06684 -0.00001 0.27616 -0.10148 0.00002 36 1PZ 0.00000 0.08085 0.00006 -0.00002 0.01772 37 16 H 1S -0.00003 0.23011 -0.00002 -0.00001 0.03095 38 17 H 1S -0.00004 0.23109 -0.00001 0.00000 0.02118 39 18 O 1S 0.09095 -0.37411 0.10979 -0.04681 0.03742 40 1PX -0.05508 -0.09073 -0.28285 0.11640 -0.01522 41 1PY -0.02226 -0.16768 -0.06261 0.02362 0.03603 42 1PZ 0.02394 0.07006 0.24508 -0.06974 0.03438 43 19 O 1S -0.09093 -0.37414 -0.10976 0.04680 0.03741 44 1PX 0.05514 -0.09074 0.28288 -0.11639 -0.01517 45 1PY -0.02226 0.16762 -0.06245 0.02357 -0.03606 46 1PZ -0.02401 0.07012 -0.24512 0.06974 0.03430 47 20 C 1S -0.08246 0.26143 -0.33696 0.09357 -0.04198 48 1PX -0.05058 0.11501 0.02723 -0.02453 0.06283 49 1PY -0.05902 -0.21535 -0.22903 0.06338 0.08142 50 1PZ -0.00121 -0.11230 0.03613 0.00897 0.03025 51 21 H 1S -0.07182 0.10568 -0.25181 0.05403 0.01550 52 22 C 1S 0.08256 0.26146 0.33697 -0.09356 -0.04191 53 1PX 0.05057 0.11496 -0.02721 0.02450 0.06283 54 1PY -0.05900 0.21540 -0.22898 0.06340 -0.08147 55 1PZ 0.00117 -0.11220 -0.03622 -0.00895 0.03019 56 23 H 1S 0.07187 0.10570 0.25180 -0.05403 0.01556 11 12 13 14 15 O O O O O Eigenvalues -- -0.65774 -0.64637 -0.62452 -0.59962 -0.57201 1 1 C 1S -0.01425 0.02940 -0.03586 -0.23071 0.01936 2 1PX -0.06883 0.07039 -0.19178 -0.12892 0.05217 3 1PY 0.06251 -0.03260 0.19561 0.13111 0.06937 4 1PZ 0.11714 -0.16559 0.15878 0.10415 0.04291 5 2 C 1S -0.01426 0.02933 -0.03589 0.23071 0.01922 6 1PX -0.06882 0.07035 -0.19171 0.12889 0.05209 7 1PY -0.06261 0.03268 -0.19577 0.13125 -0.06946 8 1PZ 0.11711 -0.16557 0.15867 -0.10407 0.04309 9 3 C 1S 0.02669 -0.01464 -0.05583 -0.22117 0.00951 10 1PX 0.01838 -0.11321 -0.03098 0.13860 -0.00530 11 1PY -0.12929 0.12160 -0.29054 -0.17463 -0.02448 12 1PZ 0.03986 -0.06273 -0.01515 0.00374 0.08088 13 4 C 1S 0.02668 -0.01467 -0.05583 0.22118 0.00917 14 1PX 0.01836 -0.11310 -0.03110 -0.13849 -0.00537 15 1PY 0.12926 -0.12151 0.29058 -0.17470 0.02461 16 1PZ 0.03995 -0.06279 -0.01500 -0.00384 0.08076 17 5 H 1S -0.10088 0.11988 -0.21942 -0.25446 -0.01370 18 6 H 1S -0.10089 0.11982 -0.21944 0.25448 -0.01394 19 7 H 1S -0.07861 0.08657 -0.20883 -0.24496 -0.01420 20 8 H 1S -0.07859 0.08647 -0.20888 0.24496 -0.01447 21 9 C 1S -0.03705 -0.02631 -0.01674 -0.16839 -0.00845 22 1PX 0.01442 -0.23283 -0.02055 0.00302 0.01557 23 1PY 0.03136 -0.06324 0.14516 0.06479 -0.02055 24 1PZ -0.12958 0.02850 -0.14803 -0.17457 -0.08595 25 10 H 1S -0.05287 0.16721 -0.04681 -0.12668 -0.02199 26 11 H 1S -0.07537 -0.08120 -0.11862 -0.17286 -0.03342 27 12 C 1S -0.03708 -0.02637 -0.01676 0.16836 -0.00866 28 1PX 0.01443 -0.23286 -0.02049 -0.00301 0.01569 29 1PY -0.03129 0.06316 -0.14508 0.06473 0.02053 30 1PZ -0.12962 0.02852 -0.14812 0.17464 -0.08622 31 13 H 1S -0.07539 -0.08126 -0.11862 0.17288 -0.03362 32 14 H 1S -0.05289 0.16719 -0.04685 0.12669 -0.02224 33 15 C 1S -0.09886 0.01922 0.03062 0.00001 0.14286 34 1PX 0.32123 0.22117 -0.05172 0.00008 -0.31591 35 1PY 0.00002 -0.00006 -0.00009 -0.15655 -0.00052 36 1PZ -0.05326 0.41436 0.23578 0.00007 0.15187 37 16 H 1S -0.23989 -0.20487 0.00456 -0.00006 0.25919 38 17 H 1S -0.07022 0.30832 0.16747 0.00009 0.15715 39 18 O 1S -0.14364 -0.00055 0.12566 0.02635 -0.15310 40 1PX 0.11176 0.23595 0.02284 0.12731 0.31814 41 1PY -0.27359 0.06624 0.21348 0.04268 -0.00380 42 1PZ 0.09814 0.21832 0.10826 -0.11787 -0.29436 43 19 O 1S -0.14364 -0.00055 0.12564 -0.02636 -0.15331 44 1PX 0.11167 0.23598 0.02283 -0.12722 0.31738 45 1PY 0.27356 -0.06631 -0.21350 0.04260 0.00432 46 1PZ 0.09830 0.21826 0.10823 0.11795 -0.29389 47 20 C 1S -0.07134 0.01611 0.04089 -0.03964 -0.02192 48 1PX -0.05312 0.09266 0.14224 -0.10805 -0.25492 49 1PY -0.25478 0.06639 0.09479 -0.02867 0.18023 50 1PZ 0.25135 0.13366 -0.03155 0.05789 0.20336 51 21 H 1S -0.26671 0.00222 0.09418 -0.08632 -0.07262 52 22 C 1S -0.07136 0.01613 0.04090 0.03967 -0.02138 53 1PX -0.05315 0.09263 0.14230 0.10804 -0.25439 54 1PY 0.25466 -0.06643 -0.09474 -0.02866 -0.18071 55 1PZ 0.25146 0.13362 -0.03160 -0.05790 0.20257 56 23 H 1S -0.26671 0.00222 0.09420 0.08635 -0.07174 16 17 18 19 20 O O O O O Eigenvalues -- -0.57093 -0.55800 -0.52432 -0.50339 -0.50086 1 1 C 1S -0.05165 -0.00175 -0.00946 0.01730 0.01888 2 1PX -0.03360 0.00225 0.24118 -0.18615 -0.03795 3 1PY 0.02473 -0.11419 0.27995 0.02392 0.16961 4 1PZ 0.07537 0.12483 -0.07038 0.24700 0.07121 5 2 C 1S 0.05171 -0.00183 -0.00946 -0.01732 0.01885 6 1PX 0.03372 0.00212 0.24121 0.18616 -0.03785 7 1PY 0.02462 0.11407 -0.27984 0.02402 -0.16966 8 1PZ -0.07513 0.12502 -0.07049 -0.24711 0.07109 9 3 C 1S -0.11593 -0.02134 0.01449 -0.08574 -0.00381 10 1PX -0.01802 0.20345 -0.15323 -0.15813 -0.00609 11 1PY -0.06133 0.01628 0.04508 0.38784 0.01164 12 1PZ -0.04892 -0.02948 0.35749 -0.06288 0.01684 13 4 C 1S 0.11594 -0.02149 0.01444 0.08573 -0.00381 14 1PX 0.01817 0.20345 -0.15326 0.15786 -0.00613 15 1PY -0.06126 -0.01619 -0.04547 0.38785 -0.01151 16 1PZ 0.04912 -0.02950 0.35745 0.06315 0.01680 17 5 H 1S -0.08440 -0.01869 0.02544 -0.19946 -0.10404 18 6 H 1S 0.08431 -0.01884 0.02538 0.19948 -0.10403 19 7 H 1S -0.09275 -0.02008 0.03735 0.26624 0.01291 20 8 H 1S 0.09268 -0.02013 0.03744 -0.26621 0.01280 21 9 C 1S -0.07159 -0.02975 -0.00610 0.03422 -0.00921 22 1PX 0.03935 0.37887 0.19591 0.19736 -0.07127 23 1PY 0.02614 -0.00868 -0.26767 0.01284 -0.07342 24 1PZ -0.10055 0.20946 -0.22524 -0.13321 0.00880 25 10 H 1S -0.08457 -0.18892 -0.10308 -0.14755 0.06239 26 11 H 1S -0.07029 0.26067 0.04168 0.04033 -0.01850 27 12 C 1S 0.07154 -0.02983 -0.00610 -0.03421 -0.00923 28 1PX -0.03911 0.37892 0.19589 -0.19708 -0.07125 29 1PY 0.02612 0.00858 0.26785 0.01266 0.07341 30 1PZ 0.10039 0.20932 -0.22514 0.13321 0.00889 31 13 H 1S 0.07030 0.26057 0.04167 -0.04021 -0.01847 32 14 H 1S 0.08440 -0.18901 -0.10313 0.14735 0.06237 33 15 C 1S 0.00021 0.04239 -0.00936 0.00001 0.06156 34 1PX -0.00040 0.16948 0.03564 -0.00001 0.35319 35 1PY 0.33312 -0.00013 -0.00002 -0.03267 0.00004 36 1PZ 0.00042 0.31608 0.06648 -0.00004 -0.10017 37 16 H 1S 0.00029 -0.16528 -0.04649 0.00003 -0.20864 38 17 H 1S 0.00032 0.24252 0.03331 -0.00003 0.00031 39 18 O 1S -0.08290 -0.00319 0.04432 0.01777 -0.12837 40 1PX -0.27822 0.12096 -0.04545 0.06777 -0.01424 41 1PY -0.12355 0.01069 0.06043 0.07612 -0.29011 42 1PZ 0.15977 0.06714 0.07993 0.10106 -0.06323 43 19 O 1S 0.08250 -0.00323 0.04432 -0.01777 -0.12839 44 1PX 0.27922 0.12082 -0.04547 -0.06775 -0.01417 45 1PY -0.12345 -0.01063 -0.06047 0.07617 0.29020 46 1PZ -0.16059 0.06716 0.07988 -0.10098 -0.06297 47 20 C 1S 0.19174 0.03200 0.03618 -0.03519 -0.06866 48 1PX 0.17307 -0.05625 0.03751 0.02215 -0.08318 49 1PY 0.11878 0.01997 -0.06590 -0.00342 0.37831 50 1PZ -0.25269 -0.04587 -0.06039 0.03285 -0.18569 51 21 H 1S 0.31449 0.03726 0.01936 -0.02165 0.23007 52 22 C 1S -0.19178 0.03210 0.03617 0.03519 -0.06864 53 1PX -0.17384 -0.05620 0.03749 -0.02206 -0.08306 54 1PY 0.11813 -0.02002 0.06593 -0.00343 -0.37824 55 1PZ 0.25327 -0.04603 -0.06036 -0.03274 -0.18580 56 23 H 1S -0.31467 0.03742 0.01935 0.02163 0.23006 21 22 23 24 25 O O O O O Eigenvalues -- -0.49232 -0.48980 -0.47426 -0.46324 -0.43306 1 1 C 1S -0.04981 0.01922 -0.03626 0.03286 -0.03489 2 1PX 0.14919 -0.00560 0.09589 0.12825 -0.11428 3 1PY -0.27619 -0.00564 -0.00182 -0.13900 0.00590 4 1PZ -0.14288 -0.02195 -0.01915 0.20986 0.11041 5 2 C 1S -0.04984 -0.01914 0.03627 0.03284 0.03487 6 1PX 0.14912 0.00539 -0.09587 0.12834 0.11418 7 1PY 0.27632 -0.00602 -0.00192 0.13893 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0.11198 15 1PY -0.05913 0.10410 -0.02177 -0.00552 0.31633 16 1PZ 0.00171 -0.01715 -0.02747 -0.12873 -0.00103 17 5 H 1S 0.11816 0.03730 0.01896 0.18670 0.22851 18 6 H 1S 0.11815 0.03726 -0.01892 -0.18670 0.22842 19 7 H 1S 0.06439 0.10237 0.05971 0.25945 0.41767 20 8 H 1S 0.06432 0.10234 -0.05958 -0.25954 0.41763 21 9 C 1S 0.06152 -0.02224 -0.00190 -0.08799 -0.12990 22 1PX 0.38352 0.04428 0.01780 0.08846 -0.04513 23 1PY -0.03413 0.00035 0.01899 0.01883 0.04126 24 1PZ 0.05098 0.01765 0.00391 0.06448 -0.09312 25 10 H 1S 0.30651 0.05261 0.02901 0.14676 0.08175 26 11 H 1S -0.35506 -0.02564 -0.00713 -0.03097 0.17586 27 12 C 1S 0.06151 -0.02222 0.00188 0.08804 -0.12985 28 1PX 0.38357 0.04431 -0.01782 -0.08851 -0.04478 29 1PY 0.03421 -0.00035 0.01899 0.01888 -0.04124 30 1PZ 0.05099 0.01763 -0.00391 -0.06445 -0.09303 31 13 H 1S -0.35512 -0.02567 0.00716 0.03095 0.17553 32 14 H 1S 0.30653 0.05264 -0.02901 -0.14685 0.08200 33 15 C 1S 0.04663 0.07709 0.00003 -0.00002 0.00082 34 1PX 0.00432 0.02592 0.00001 0.00000 -0.01176 35 1PY -0.00002 -0.00002 0.05828 -0.01135 -0.00001 36 1PZ 0.09267 -0.00558 0.00001 -0.00001 0.02576 37 16 H 1S -0.00035 -0.02404 -0.00001 0.00001 -0.00366 38 17 H 1S -0.13183 -0.04748 -0.00001 0.00003 -0.03074 39 18 O 1S 0.00320 -0.00211 -0.02447 0.00471 0.00109 40 1PX -0.01073 0.05550 -0.00727 -0.00394 -0.01492 41 1PY -0.01181 0.04689 0.05375 -0.01102 -0.01363 42 1PZ -0.01087 -0.06293 -0.02687 0.00335 0.00598 43 19 O 1S 0.00321 -0.00214 0.02447 -0.00471 0.00109 44 1PX -0.01074 0.05549 0.00731 0.00393 -0.01491 45 1PY 0.01182 -0.04691 0.05370 -0.01101 0.01362 46 1PZ -0.01086 -0.06297 0.02684 -0.00334 0.00599 47 20 C 1S 0.03058 -0.29941 -0.11917 0.02612 0.05792 48 1PX 0.01382 -0.04548 -0.09085 0.03656 0.01149 49 1PY 0.02695 -0.27536 -0.34105 0.06162 0.06122 50 1PZ -0.01910 0.18576 0.31127 -0.03636 -0.03985 51 21 H 1S -0.05937 0.50085 0.49276 -0.08525 -0.10786 52 22 C 1S 0.03059 -0.29949 0.11891 -0.02606 0.05785 53 1PX 0.01383 -0.04563 0.09088 -0.03656 0.01147 54 1PY -0.02697 0.27559 -0.34065 0.06155 -0.06121 55 1PZ -0.01914 0.18617 -0.31126 0.03636 -0.03986 56 23 H 1S -0.05941 0.50129 -0.49232 0.08516 -0.10779 51 52 53 54 55 V V V V V Eigenvalues -- 0.22341 0.23072 0.23448 0.23711 0.23925 1 1 C 1S 0.04171 -0.20585 0.31078 -0.03020 -0.08665 2 1PX -0.00140 -0.08893 0.15959 0.15228 0.20059 3 1PY -0.09047 0.17995 0.10883 -0.02326 -0.25316 4 1PZ 0.01830 0.10953 -0.19183 -0.14810 -0.24512 5 2 C 1S -0.04193 -0.20577 -0.31087 0.03037 0.08640 6 1PX 0.00136 -0.08882 -0.15963 -0.15224 -0.20055 7 1PY -0.09060 -0.18002 0.10860 -0.02326 -0.25357 8 1PZ -0.01827 0.10940 0.19191 0.14804 0.24509 9 3 C 1S 0.09358 0.18458 -0.18506 -0.09372 -0.00779 10 1PX 0.07728 0.02553 0.05284 -0.08333 -0.07873 11 1PY 0.05219 0.20410 -0.20874 0.04550 0.32546 12 1PZ -0.00143 -0.03745 -0.03996 0.08579 -0.03263 13 4 C 1S -0.09367 0.18458 0.18510 0.09367 0.00783 14 1PX -0.07723 0.02570 -0.05267 0.08324 0.07869 15 1PY 0.05237 -0.20407 -0.20878 0.04560 0.32541 16 1PZ 0.00140 -0.03755 0.03987 -0.08565 0.03258 17 5 H 1S -0.06336 0.33009 -0.35424 -0.14241 -0.27474 18 6 H 1S 0.06367 0.32999 0.35434 0.14219 0.27507 19 7 H 1S -0.10276 -0.30091 0.29254 0.01170 -0.25924 20 8 H 1S 0.10302 -0.30089 -0.29255 -0.01165 0.25914 21 9 C 1S 0.07000 -0.17828 -0.07979 0.34682 -0.20257 22 1PX 0.43293 0.02835 0.05006 -0.12567 -0.04764 23 1PY -0.01644 0.11689 0.09680 -0.06363 -0.05410 24 1PZ 0.14256 -0.10103 0.01066 0.21314 -0.00593 25 10 H 1S 0.28228 0.19449 0.11916 -0.37970 0.07813 26 11 H 1S -0.40615 0.17556 0.04274 -0.27851 0.13849 27 12 C 1S -0.07013 -0.17837 0.07971 -0.34693 0.20295 28 1PX -0.43288 0.02854 -0.05011 0.12568 0.04762 29 1PY -0.01648 -0.11684 0.09675 -0.06354 -0.05387 30 1PZ -0.14264 -0.10113 -0.01063 -0.21321 0.00599 31 13 H 1S 0.40626 0.17554 -0.04263 0.27858 -0.13880 32 14 H 1S -0.28210 0.19469 -0.11911 0.37978 -0.07846 33 15 C 1S 0.00000 0.02495 0.00000 0.00002 -0.00002 34 1PX -0.00001 -0.00725 0.00000 0.00000 0.00001 35 1PY 0.00717 -0.00001 -0.00113 -0.01216 0.00394 36 1PZ 0.00001 0.02460 0.00000 0.00001 -0.00002 37 16 H 1S 0.00000 -0.01282 0.00000 -0.00001 0.00001 38 17 H 1S 0.00000 -0.05199 0.00000 -0.00004 0.00005 39 18 O 1S 0.00009 0.00125 0.00094 0.00095 -0.00030 40 1PX 0.00271 0.00202 -0.00144 -0.00702 0.00114 41 1PY 0.00379 0.00067 -0.00270 -0.00712 0.00350 42 1PZ 0.00369 -0.00978 0.00165 -0.01180 0.00205 43 19 O 1S -0.00009 0.00125 -0.00093 -0.00095 0.00029 44 1PX -0.00272 0.00202 0.00144 0.00702 -0.00113 45 1PY 0.00380 -0.00067 -0.00269 -0.00713 0.00349 46 1PZ -0.00369 -0.00978 -0.00166 0.01179 -0.00203 47 20 C 1S 0.00294 -0.01429 0.00690 -0.00474 0.00405 48 1PX 0.00101 -0.00288 0.01419 0.01213 -0.00099 49 1PY 0.00079 -0.01271 0.02187 0.00370 -0.01159 50 1PZ 0.00155 0.00164 -0.00438 -0.00306 0.00904 51 21 H 1S 0.00174 0.01986 -0.02897 -0.00349 0.00985 52 22 C 1S -0.00291 -0.01426 -0.00689 0.00474 -0.00406 53 1PX -0.00101 -0.00286 -0.01418 -0.01212 0.00098 54 1PY 0.00076 0.01272 0.02185 0.00370 -0.01157 55 1PZ -0.00156 0.00164 0.00438 0.00306 -0.00902 56 23 H 1S -0.00178 0.01983 0.02894 0.00348 -0.00982 56 V Eigenvalues -- 0.23990 1 1 C 1S -0.21731 2 1PX -0.02931 3 1PY 0.17156 4 1PZ 0.07008 5 2 C 1S -0.21744 6 1PX -0.02908 7 1PY -0.17131 8 1PZ 0.06975 9 3 C 1S 0.02705 10 1PX 0.12056 11 1PY 0.00246 12 1PZ -0.17843 13 4 C 1S 0.02707 14 1PX 0.12051 15 1PY -0.00269 16 1PZ -0.17849 17 5 H 1S 0.26510 18 6 H 1S 0.26486 19 7 H 1S -0.01455 20 8 H 1S -0.01486 21 9 C 1S 0.31647 22 1PX -0.06472 23 1PY -0.18804 24 1PZ 0.08947 25 10 H 1S -0.30376 26 11 H 1S -0.23683 27 12 C 1S 0.31606 28 1PX -0.06472 29 1PY 0.18800 30 1PZ 0.08949 31 13 H 1S -0.23655 32 14 H 1S -0.30345 33 15 C 1S -0.02696 34 1PX 0.01301 35 1PY 0.00000 36 1PZ -0.03741 37 16 H 1S 0.01445 38 17 H 1S 0.07144 39 18 O 1S -0.00268 40 1PX 0.00288 41 1PY 0.00666 42 1PZ 0.01517 43 19 O 1S -0.00268 44 1PX 0.00289 45 1PY -0.00667 46 1PZ 0.01518 47 20 C 1S 0.00726 48 1PX -0.00837 49 1PY 0.00431 50 1PZ 0.00741 51 21 H 1S -0.00403 52 22 C 1S 0.00727 53 1PX -0.00838 54 1PY -0.00431 55 1PZ 0.00742 56 23 H 1S -0.00402 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10313 2 1PX 0.04832 1.02336 3 1PY -0.03875 -0.02678 1.00409 4 1PZ -0.03297 0.00959 0.01637 1.07077 5 2 C 1S 0.28542 0.02241 0.48680 0.02339 1.10312 6 1PX 0.02256 0.37320 0.02450 0.25368 0.04831 7 1PY -0.48681 -0.02433 -0.64927 -0.00753 0.03878 8 1PZ 0.02310 0.25364 0.00702 0.33116 -0.03296 9 3 C 1S 0.00142 0.00025 -0.00289 -0.00485 0.29512 10 1PX -0.00388 -0.00792 -0.02123 -0.03310 0.34401 11 1PY 0.00606 0.01198 0.00813 -0.01241 -0.23376 12 1PZ -0.00256 -0.01448 0.00676 -0.01368 -0.26494 13 4 C 1S 0.29511 -0.37191 -0.22006 0.25779 0.00142 14 1PX 0.34395 0.13080 -0.30453 0.62470 -0.00388 15 1PY 0.23404 -0.33901 -0.04056 0.10241 -0.00607 16 1PZ -0.26479 0.51618 0.16713 0.09005 -0.00256 17 5 H 1S 0.57343 0.42926 -0.39952 -0.53930 -0.01553 18 6 H 1S -0.01553 -0.00487 -0.01930 -0.00404 0.57342 19 7 H 1S 0.04534 0.00314 0.06535 0.00573 -0.01937 20 8 H 1S -0.01937 0.02775 0.00939 -0.00570 0.04534 21 9 C 1S 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0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.425843 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.993124 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.823256 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 3.993065 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.823255 Mulliken charges: 1 1 C -0.201347 2 C -0.201397 3 C -0.080762 4 C -0.080821 5 H 0.142131 6 H 0.142137 7 H 0.129824 8 H 0.129818 9 C -0.258250 10 H 0.142550 11 H 0.137792 12 C -0.258261 13 H 0.137800 14 H 0.142542 15 C 0.208686 16 H 0.128151 17 H 0.123784 18 O -0.425834 19 O -0.425843 20 C 0.006876 21 H 0.176744 22 C 0.006935 23 H 0.176745 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.059216 2 C -0.059260 3 C 0.049062 4 C 0.048997 9 C 0.022092 12 C 0.022081 15 C 0.460621 18 O -0.425834 19 O -0.425843 20 C 0.183621 22 C 0.183680 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0679 Y= -0.0001 Z= 0.2347 Tot= 0.2443 N-N= 3.833647130761D+02 E-N=-6.904632825867D+02 KE=-3.754906940745D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.169896 -1.024692 2 O -1.083891 -1.115495 3 O -1.061951 -0.869014 4 O -0.971861 -0.974435 5 O -0.947496 -0.964104 6 O -0.943818 -0.982712 7 O -0.870943 -0.804202 8 O -0.805741 -0.745586 9 O -0.783582 -0.807155 10 O -0.764681 -0.793702 11 O -0.657741 -0.622426 12 O -0.646370 -0.619386 13 O -0.624523 -0.617281 14 O -0.599625 -0.643700 15 O -0.572007 -0.472066 16 O -0.570925 -0.540381 17 O -0.558003 -0.580342 18 O -0.524324 -0.499592 19 O -0.503387 -0.527382 20 O -0.500863 -0.465162 21 O -0.492316 -0.516471 22 O -0.489802 -0.350448 23 O -0.474261 -0.404817 24 O -0.463244 -0.468008 25 O -0.433057 -0.424585 26 O -0.424105 -0.433302 27 O -0.422742 -0.444425 28 O -0.392719 -0.386258 29 O -0.308197 -0.376310 30 O -0.301896 -0.301094 31 V 0.011601 -0.282775 32 V 0.014580 -0.299755 33 V 0.058981 -0.187661 34 V 0.079003 -0.152301 35 V 0.086245 -0.259063 36 V 0.109595 -0.133739 37 V 0.150529 -0.219136 38 V 0.153201 -0.229131 39 V 0.158996 -0.146475 40 V 0.166129 -0.166936 41 V 0.177834 -0.273431 42 V 0.179296 -0.222141 43 V 0.184520 -0.186226 44 V 0.185229 -0.246042 45 V 0.194131 -0.229545 46 V 0.202625 -0.265676 47 V 0.207601 -0.260454 48 V 0.208745 -0.242836 49 V 0.213923 -0.269469 50 V 0.217960 -0.266528 51 V 0.223407 -0.252214 52 V 0.230723 -0.264172 53 V 0.234484 -0.249921 54 V 0.237109 -0.260399 55 V 0.239251 -0.215194 56 V 0.239902 -0.249481 Total kinetic energy from orbitals=-3.754906940745D+01 1|1| IMPERIAL COLLEGE-CHWS-265|FTS|RPM6|ZDO|C9H12O2|FM1914|06-Feb-2017 |0||# opt=(calcfc,ts) freq pm6 geom=connectivity integral=grid=ultrafi ne pop=full gfprint||Title Card Required||0,1|C,-0.5686831011,-0.47662 30525,-0.0054332631|C,-0.5945803443,0.9280188478,0.0583746703|C,-1.535 3254058,1.5253011471,0.8903378853|C,-1.4854779007,-1.1810811484,0.7673 572647|H,0.0356105875,-0.9771775293,-0.755268303|H,-0.0104100962,1.516 3699565,-0.6420320076|H,-1.7146682017,2.5991009135,0.8461262404|H,-1.6 249079437,-2.2524132301,0.6259180815|C,-1.8865948504,-0.6651525921,2.1 257694313|H,-2.8705277194,-1.0866823407,2.4141613807|H,-1.1608855327,- 1.0577743265,2.8684522871|C,-1.9148942379,0.8739627703,2.1957187387|H, -1.2027907661,1.2239934168,2.9721049092|H,-2.9131272102,1.2312172693,2 .5195662675|C,-4.9652095664,0.0971432932,1.0853147878|H,-6.007134805,0 .0937379196,0.7383249133|H,-4.8218064214,0.0504740917,2.1724718291|O,- 4.3229398986,1.2982379424,0.5810819757|O,-4.2801826122,-1.0290296721,0 .4755250198|C,-3.2458692589,0.8899479191,-0.2362260395|H,-2.9991941067 ,1.6442370652,-0.9590128253|C,-3.2201132437,-0.50923965,-0.2996737509| H,-2.9471407845,-1.1854834607,-1.087354493||Version=EM64W-G09RevD.01|S tate=1-A|HF=-0.005433|RMSD=3.690e-009|RMSF=5.998e-006|Dipole=-0.026654 3,-0.0046995,0.092224|PG=C01 [X(C9H12O2)]||@ NOT WHAT WE DID SHALL BE THE TEST WHEN ACT AND WILL ARE DONE, BUT WHAT OUR LORD INFERS WE WOULD- HAD WE DIVINER BEEN. EMILY DICKINSON POEMS NO. CLXXV Job cpu time: 0 days 0 hours 0 minutes 15.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 06 16:56:59 2017. 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=2,75=-5,116=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: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\Exercise2try2\exo_TS2ndopt_PM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.5686831011,-0.4766230525,-0.0054332631 C,0,-0.5945803443,0.9280188478,0.0583746703 C,0,-1.5353254058,1.5253011471,0.8903378853 C,0,-1.4854779007,-1.1810811484,0.7673572647 H,0,0.0356105875,-0.9771775293,-0.755268303 H,0,-0.0104100962,1.5163699565,-0.6420320076 H,0,-1.7146682017,2.5991009135,0.8461262404 H,0,-1.6249079437,-2.2524132301,0.6259180815 C,0,-1.8865948504,-0.6651525921,2.1257694313 H,0,-2.8705277194,-1.0866823407,2.4141613807 H,0,-1.1608855327,-1.0577743265,2.8684522871 C,0,-1.9148942379,0.8739627703,2.1957187387 H,0,-1.2027907661,1.2239934168,2.9721049092 H,0,-2.9131272102,1.2312172693,2.5195662675 C,0,-4.9652095664,0.0971432932,1.0853147878 H,0,-6.007134805,0.0937379196,0.7383249133 H,0,-4.8218064214,0.0504740917,2.1724718291 O,0,-4.3229398986,1.2982379424,0.5810819757 O,0,-4.2801826122,-1.0290296721,0.4755250198 C,0,-3.2458692589,0.8899479191,-0.2362260395 H,0,-2.9991941067,1.6442370652,-0.9590128253 C,0,-3.2201132437,-0.50923965,-0.2996737509 H,0,-2.9471407845,-1.1854834607,-1.087354493 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4063 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3907 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0853 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3907 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.0853 calculate D2E/DX2 analytically ! ! R6 R(3,7) 1.0896 calculate D2E/DX2 analytically ! ! R7 R(3,12) 1.5074 calculate D2E/DX2 analytically ! ! R8 R(3,20) 2.1445 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.0896 calculate D2E/DX2 analytically ! ! R10 R(4,9) 1.5074 calculate D2E/DX2 analytically ! ! R11 R(4,22) 2.1445 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.1086 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.1101 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.541 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.1101 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.1086 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0982 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.0976 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.4524 calculate D2E/DX2 analytically ! ! R20 R(15,19) 1.4524 calculate D2E/DX2 analytically ! ! R21 R(18,20) 1.4124 calculate D2E/DX2 analytically ! ! R22 R(19,22) 1.4124 calculate D2E/DX2 analytically ! ! R23 R(20,21) 1.0734 calculate D2E/DX2 analytically ! ! R24 R(20,22) 1.4009 calculate D2E/DX2 analytically ! ! R25 R(22,23) 1.0734 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 117.9433 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.1482 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 121.1542 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 117.9424 calculate D2E/DX2 analytically ! ! A5 A(1,2,6) 120.1485 calculate D2E/DX2 analytically ! ! A6 A(3,2,6) 121.1546 calculate D2E/DX2 analytically ! ! A7 A(2,3,7) 120.6874 calculate D2E/DX2 analytically ! ! A8 A(2,3,12) 120.1871 calculate D2E/DX2 analytically ! ! A9 A(2,3,20) 95.6276 calculate D2E/DX2 analytically ! ! A10 A(7,3,12) 114.8046 calculate D2E/DX2 analytically ! ! A11 A(7,3,20) 98.0118 calculate D2E/DX2 analytically ! ! A12 A(12,3,20) 97.2418 calculate D2E/DX2 analytically ! ! A13 A(1,4,8) 120.6837 calculate D2E/DX2 analytically ! ! A14 A(1,4,9) 120.1858 calculate D2E/DX2 analytically ! ! A15 A(1,4,22) 95.6272 calculate D2E/DX2 analytically ! ! A16 A(8,4,9) 114.7998 calculate D2E/DX2 analytically ! ! A17 A(8,4,22) 98.0443 calculate D2E/DX2 analytically ! ! A18 A(9,4,22) 97.2338 calculate D2E/DX2 analytically ! ! A19 A(4,9,10) 109.9047 calculate D2E/DX2 analytically ! ! A20 A(4,9,11) 107.9312 calculate D2E/DX2 analytically ! ! A21 A(4,9,12) 112.8076 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 105.7649 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 110.5897 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 109.5656 calculate D2E/DX2 analytically ! ! A25 A(3,12,9) 112.8074 calculate D2E/DX2 analytically ! ! A26 A(3,12,13) 107.9308 calculate D2E/DX2 analytically ! ! A27 A(3,12,14) 109.9049 calculate D2E/DX2 analytically ! ! A28 A(9,12,13) 109.5661 calculate D2E/DX2 analytically ! ! A29 A(9,12,14) 110.5895 calculate D2E/DX2 analytically ! ! A30 A(13,12,14) 105.7649 calculate D2E/DX2 analytically ! ! A31 A(16,15,17) 115.8998 calculate D2E/DX2 analytically ! ! A32 A(16,15,18) 108.2059 calculate D2E/DX2 analytically ! ! A33 A(16,15,19) 108.2058 calculate D2E/DX2 analytically ! ! A34 A(17,15,18) 108.7398 calculate D2E/DX2 analytically ! ! A35 A(17,15,19) 108.7404 calculate D2E/DX2 analytically ! ! A36 A(18,15,19) 106.6728 calculate D2E/DX2 analytically ! ! A37 A(15,18,20) 107.4021 calculate D2E/DX2 analytically ! ! A38 A(15,19,22) 107.4024 calculate D2E/DX2 analytically ! ! A39 A(3,20,18) 102.6293 calculate D2E/DX2 analytically ! ! A40 A(3,20,21) 87.8359 calculate D2E/DX2 analytically ! ! A41 A(3,20,22) 107.761 calculate D2E/DX2 analytically ! ! A42 A(18,20,21) 111.2087 calculate D2E/DX2 analytically ! ! A43 A(18,20,22) 109.2061 calculate D2E/DX2 analytically ! ! A44 A(21,20,22) 131.8465 calculate D2E/DX2 analytically ! ! A45 A(4,22,19) 102.6334 calculate D2E/DX2 analytically ! ! A46 A(4,22,20) 107.773 calculate D2E/DX2 analytically ! ! A47 A(4,22,23) 87.8252 calculate D2E/DX2 analytically ! ! A48 A(19,22,20) 109.2034 calculate D2E/DX2 analytically ! ! A49 A(19,22,23) 111.2085 calculate D2E/DX2 analytically ! ! A50 A(20,22,23) 131.8466 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,3) 0.0029 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,6) -170.1637 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,3) 170.1703 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,6) 0.0037 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,8) 169.2812 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,9) -35.2965 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,22) 66.4562 calculate D2E/DX2 analytically ! ! D8 D(5,1,4,8) -0.7823 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,9) 154.64 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,22) -103.6073 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,7) -169.2554 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,12) 35.2948 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,20) -66.4679 calculate D2E/DX2 analytically ! ! D14 D(6,2,3,7) 0.8074 calculate D2E/DX2 analytically ! ! D15 D(6,2,3,12) -154.6425 calculate D2E/DX2 analytically ! ! D16 D(6,2,3,20) 103.5948 calculate D2E/DX2 analytically ! ! D17 D(2,3,12,9) -33.6259 calculate D2E/DX2 analytically ! ! D18 D(2,3,12,13) 87.5667 calculate D2E/DX2 analytically ! ! D19 D(2,3,12,14) -157.5436 calculate D2E/DX2 analytically ! ! D20 D(7,3,12,9) 169.554 calculate D2E/DX2 analytically ! ! D21 D(7,3,12,13) -69.2533 calculate D2E/DX2 analytically ! ! D22 D(7,3,12,14) 45.6363 calculate D2E/DX2 analytically ! ! D23 D(20,3,12,9) 67.2263 calculate D2E/DX2 analytically ! ! D24 D(20,3,12,13) -171.581 calculate D2E/DX2 analytically ! ! D25 D(20,3,12,14) -56.6914 calculate D2E/DX2 analytically ! ! D26 D(2,3,20,18) 173.4696 calculate D2E/DX2 analytically ! ! D27 D(2,3,20,21) -75.2746 calculate D2E/DX2 analytically ! ! D28 D(2,3,20,22) 58.2703 calculate D2E/DX2 analytically ! ! D29 D(7,3,20,18) -64.4067 calculate D2E/DX2 analytically ! ! D30 D(7,3,20,21) 46.8492 calculate D2E/DX2 analytically ! ! D31 D(7,3,20,22) -179.606 calculate D2E/DX2 analytically ! ! D32 D(12,3,20,18) 52.0135 calculate D2E/DX2 analytically ! ! D33 D(12,3,20,21) 163.2694 calculate D2E/DX2 analytically ! ! D34 D(12,3,20,22) -63.1857 calculate D2E/DX2 analytically ! ! D35 D(1,4,9,10) 157.5384 calculate D2E/DX2 analytically ! ! D36 D(1,4,9,11) -87.572 calculate D2E/DX2 analytically ! ! D37 D(1,4,9,12) 33.6204 calculate D2E/DX2 analytically ! ! D38 D(8,4,9,10) -45.6674 calculate D2E/DX2 analytically ! ! D39 D(8,4,9,11) 69.2222 calculate D2E/DX2 analytically ! ! D40 D(8,4,9,12) -169.5854 calculate D2E/DX2 analytically ! ! D41 D(22,4,9,10) 56.6919 calculate D2E/DX2 analytically ! ! D42 D(22,4,9,11) 171.5815 calculate D2E/DX2 analytically ! ! D43 D(22,4,9,12) -67.2261 calculate D2E/DX2 analytically ! ! D44 D(1,4,22,19) -173.4593 calculate D2E/DX2 analytically ! ! D45 D(1,4,22,20) -58.2564 calculate D2E/DX2 analytically ! ! D46 D(1,4,22,23) 75.2873 calculate D2E/DX2 analytically ! ! D47 D(8,4,22,19) 64.4143 calculate D2E/DX2 analytically ! ! D48 D(8,4,22,20) 179.6171 calculate D2E/DX2 analytically ! ! D49 D(8,4,22,23) -46.8392 calculate D2E/DX2 analytically ! ! D50 D(9,4,22,19) -52.0061 calculate D2E/DX2 analytically ! ! D51 D(9,4,22,20) 63.1967 calculate D2E/DX2 analytically ! ! D52 D(9,4,22,23) -163.2596 calculate D2E/DX2 analytically ! ! D53 D(4,9,12,3) 0.0036 calculate D2E/DX2 analytically ! ! D54 D(4,9,12,13) -120.2552 calculate D2E/DX2 analytically ! ! D55 D(4,9,12,14) 123.5431 calculate D2E/DX2 analytically ! ! D56 D(10,9,12,3) -123.5359 calculate D2E/DX2 analytically ! ! D57 D(10,9,12,13) 116.2053 calculate D2E/DX2 analytically ! ! D58 D(10,9,12,14) 0.0036 calculate D2E/DX2 analytically ! ! D59 D(11,9,12,3) 120.2626 calculate D2E/DX2 analytically ! ! D60 D(11,9,12,13) 0.0038 calculate D2E/DX2 analytically ! ! D61 D(11,9,12,14) -116.198 calculate D2E/DX2 analytically ! ! D62 D(16,15,18,20) -119.499 calculate D2E/DX2 analytically ! ! D63 D(17,15,18,20) 113.8358 calculate D2E/DX2 analytically ! ! D64 D(19,15,18,20) -3.2781 calculate D2E/DX2 analytically ! ! D65 D(16,15,19,22) 119.5008 calculate D2E/DX2 analytically ! ! D66 D(17,15,19,22) -113.8336 calculate D2E/DX2 analytically ! ! D67 D(18,15,19,22) 3.2799 calculate D2E/DX2 analytically ! ! D68 D(15,18,20,3) -112.0774 calculate D2E/DX2 analytically ! ! D69 D(15,18,20,21) 155.3183 calculate D2E/DX2 analytically ! ! D70 D(15,18,20,22) 2.0703 calculate D2E/DX2 analytically ! ! D71 D(15,19,22,4) 112.0872 calculate D2E/DX2 analytically ! ! D72 D(15,19,22,20) -2.075 calculate D2E/DX2 analytically ! ! D73 D(15,19,22,23) -155.3187 calculate D2E/DX2 analytically ! ! D74 D(3,20,22,4) -0.0065 calculate D2E/DX2 analytically ! ! D75 D(3,20,22,19) 110.778 calculate D2E/DX2 analytically ! ! D76 D(3,20,22,23) -103.5142 calculate D2E/DX2 analytically ! ! D77 D(18,20,22,4) -110.7816 calculate D2E/DX2 analytically ! ! D78 D(18,20,22,19) 0.003 calculate D2E/DX2 analytically ! ! D79 D(18,20,22,23) 145.7108 calculate D2E/DX2 analytically ! ! D80 D(21,20,22,4) 103.5047 calculate D2E/DX2 analytically ! ! D81 D(21,20,22,19) -145.7108 calculate D2E/DX2 analytically ! ! D82 D(21,20,22,23) -0.003 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 -0.568683 -0.476623 -0.005433 2 6 0 -0.594580 0.928019 0.058375 3 6 0 -1.535325 1.525301 0.890338 4 6 0 -1.485478 -1.181081 0.767357 5 1 0 0.035611 -0.977178 -0.755268 6 1 0 -0.010410 1.516370 -0.642032 7 1 0 -1.714668 2.599101 0.846126 8 1 0 -1.624908 -2.252413 0.625918 9 6 0 -1.886595 -0.665153 2.125769 10 1 0 -2.870528 -1.086682 2.414161 11 1 0 -1.160886 -1.057774 2.868452 12 6 0 -1.914894 0.873963 2.195719 13 1 0 -1.202791 1.223993 2.972105 14 1 0 -2.913127 1.231217 2.519566 15 6 0 -4.965210 0.097143 1.085315 16 1 0 -6.007135 0.093738 0.738325 17 1 0 -4.821806 0.050474 2.172472 18 8 0 -4.322940 1.298238 0.581082 19 8 0 -4.280183 -1.029030 0.475525 20 6 0 -3.245869 0.889948 -0.236226 21 1 0 -2.999194 1.644237 -0.959013 22 6 0 -3.220113 -0.509240 -0.299674 23 1 0 -2.947141 -1.185483 -1.087354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406329 0.000000 3 C 2.396769 1.390651 0.000000 4 C 1.390676 2.396802 2.709634 0.000000 5 H 1.085347 2.165393 3.382050 2.161869 0.000000 6 H 2.165398 1.085349 2.161852 3.382077 2.496541 7 H 3.390946 2.160478 1.089571 3.787943 4.291586 8 H 2.160474 3.390992 3.788016 1.089586 2.508231 9 C 2.512859 2.912322 2.539246 1.507435 3.477443 10 H 3.394864 3.845606 3.305641 2.153889 4.301502 11 H 2.991264 3.487207 3.274969 2.129593 3.816995 12 C 2.912291 2.512845 1.507426 2.539256 3.992432 13 H 3.487108 2.991211 2.129582 3.274936 4.502455 14 H 3.845616 3.394857 2.153882 3.305692 4.929159 15 C 4.566003 4.565891 3.720451 3.720684 5.436002 16 H 5.518627 5.518524 4.697825 4.698020 6.316047 17 H 4.807303 4.807175 3.823603 3.823894 5.763873 18 O 4.193874 3.782982 2.813893 3.772653 5.095126 19 O 3.783081 4.193771 3.772389 2.814011 4.488164 20 C 3.014649 2.667878 2.144477 2.897468 3.810994 21 H 3.363740 2.707437 2.361600 3.640620 4.015391 22 C 2.667906 3.014520 2.897239 2.144501 3.320583 23 H 2.707415 3.363648 3.640445 2.361447 3.008401 6 7 8 9 10 6 H 0.000000 7 H 2.508270 0.000000 8 H 4.291623 4.857339 0.000000 9 C 3.992472 3.510327 2.199416 0.000000 10 H 4.929145 4.168902 2.471500 1.108594 0.000000 11 H 4.502590 4.215355 2.582913 1.110128 1.769207 12 C 3.477438 2.199453 3.510355 1.540964 2.192050 13 H 3.816968 2.583162 4.215232 2.180079 2.903768 14 H 4.301486 2.471399 4.169064 2.192045 2.320686 15 C 5.435804 4.108896 4.109632 3.337890 2.748630 16 H 6.315851 4.971291 4.972019 4.413589 3.747015 17 H 5.763664 4.231903 4.232644 3.021551 2.271349 18 O 4.487929 2.926700 4.459654 3.489518 3.340288 19 O 5.094993 4.458984 2.927417 2.930013 2.397658 20 C 3.320434 2.537177 3.639401 3.137672 3.327537 21 H 3.008265 2.412530 4.425444 4.010865 4.341979 22 C 3.810840 3.638819 2.537726 2.772247 2.796525 23 H 4.015310 4.424976 2.412870 3.423400 3.503747 11 12 13 14 15 11 H 0.000000 12 C 2.180071 0.000000 13 H 2.284505 1.110130 0.000000 14 H 2.903714 1.108592 1.769207 0.000000 15 C 4.357327 3.337794 4.357243 2.748498 0.000000 16 H 5.417523 4.413522 5.417469 3.746940 1.098190 17 H 3.887794 3.021392 3.887652 2.271054 1.097567 18 O 4.558667 2.930144 3.931645 2.397871 1.452374 19 O 3.931532 3.489274 4.558439 3.340009 1.452367 20 C 4.216611 2.772383 3.818264 2.796708 2.308926 21 H 5.032865 3.423647 4.342506 3.504070 3.230788 22 C 3.818158 3.137488 4.216423 3.327393 2.308951 23 H 4.342283 4.010663 5.032648 4.341829 3.230824 16 17 18 19 20 16 H 0.000000 17 H 1.861089 0.000000 18 O 2.076550 2.082860 0.000000 19 O 2.076544 2.082862 2.330053 0.000000 20 C 3.034516 2.998353 1.412365 2.293222 0.000000 21 H 3.785857 3.958307 2.060075 3.293203 1.073416 22 C 3.034553 2.998367 2.293236 1.412396 1.400862 23 H 3.785905 3.958337 3.293232 2.060114 2.262979 21 22 23 21 H 0.000000 22 C 2.262962 0.000000 23 H 2.833108 1.073434 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.023541 -0.702764 -0.702773 2 6 0 2.023334 0.703565 -0.702345 3 6 0 1.093983 1.354821 0.101447 4 6 0 1.094332 -1.354812 0.100584 5 1 0 2.618297 -1.247559 -1.429025 6 1 0 2.617881 1.248982 -1.428303 7 1 0 0.934269 2.428634 0.008808 8 1 0 0.935299 -2.428704 0.007511 9 6 0 0.703239 -0.770945 1.434191 10 1 0 -0.288118 -1.161005 1.740861 11 1 0 1.421945 -1.142888 2.194128 12 6 0 0.703088 0.770018 1.434692 13 1 0 1.421771 1.141617 2.194822 14 1 0 -0.288325 1.159681 1.741677 15 6 0 -2.361343 -0.000205 0.359105 16 1 0 -3.403292 -0.000211 0.012170 17 1 0 -2.218391 -0.000442 1.447323 18 8 0 -1.697436 1.165011 -0.198468 19 8 0 -1.697242 -1.165041 -0.199014 20 6 0 -0.628323 0.700694 -0.996079 21 1 0 -0.368192 1.417010 -1.752018 22 6 0 -0.628157 -0.700168 -0.996392 23 1 0 -0.367892 -1.416098 -1.752677 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9000246 1.0978029 1.0231853 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 3.823939128315 -1.328031112562 -1.328047786137 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 C2 Shell 2 SP 6 bf 5 - 8 3.823547028635 1.329545218007 -1.327240242020 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 C3 Shell 3 SP 6 bf 9 - 12 2.067327341028 2.560240562280 0.191706813034 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 C4 Shell 4 SP 6 bf 13 - 16 2.067988701188 -2.560224521808 0.190076828521 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 17 - 17 4.947863935963 -2.357544577047 -2.700465989631 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 H6 Shell 6 S 6 bf 18 - 18 4.947078294529 2.360234861307 -2.699101899388 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 H7 Shell 7 S 6 bf 19 - 19 1.765512401711 4.589452847839 0.016645463921 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 H8 Shell 8 S 6 bf 20 - 20 1.767458904738 -4.589586258088 0.014194520453 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 C9 Shell 9 SP 6 bf 21 - 24 1.328928469801 -1.456875620356 2.710227340838 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 H10 Shell 10 S 6 bf 25 - 25 -0.544463849351 -2.193981699046 3.289750586878 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 H11 Shell 11 S 6 bf 26 - 26 2.687085812343 -2.159744968772 4.146300217204 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 1.328644585820 1.455124036343 2.711174024222 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 H13 Shell 13 S 6 bf 31 - 31 2.686757769869 2.157343971790 4.147612073046 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 H14 Shell 14 S 6 bf 32 - 32 -0.544854984183 2.191478991999 3.291292590143 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 C15 Shell 15 SP 6 bf 33 - 36 -4.462291345333 -0.000387044590 0.678610511176 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 H16 Shell 16 S 6 bf 37 - 37 -6.431289840129 -0.000399115627 0.022998662671 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 H17 Shell 17 S 6 bf 38 - 38 -4.192151988052 -0.000835029683 2.735043878561 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 O18 Shell 18 SP 6 bf 39 - 42 -3.207688270106 2.201552054321 -0.375050594714 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 O19 Shell 19 SP 6 bf 43 - 46 -3.207322510984 -2.201609053291 -0.376081706651 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 C20 Shell 20 SP 6 bf 47 - 50 -1.187358336171 1.324119933953 -1.882315742111 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 H21 Shell 21 S 6 bf 51 - 51 -0.695781881807 2.677760430705 -3.310835131489 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 C22 Shell 22 SP 6 bf 52 - 55 -1.187044512519 -1.323125844954 -1.882907898183 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 H23 Shell 23 S 6 bf 56 - 56 -0.695214691496 -2.676037101489 -3.312079657497 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 There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.3647130761 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\Exercise2try2\exo_TS2ndopt_PM6.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=911009. 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) = -0.543299699876E-02 A.U. after 2 cycles NFock= 1 Conv=0.34D-09 -V/T= 0.9999 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=2.54D-01 Max=4.37D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.12D-02 Max=2.79D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=5.22D-03 Max=5.71D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=9.30D-04 Max=1.14D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=2.37D-04 Max=3.21D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=4.54D-05 Max=4.63D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=7.17D-06 Max=5.72D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=1.06D-06 Max=8.49D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 48 RMS=1.27D-07 Max=1.24D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 7 RMS=2.41D-08 Max=3.09D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=5.64D-09 Max=6.16D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 83.32 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16990 -1.08389 -1.06195 -0.97186 -0.94750 Alpha occ. eigenvalues -- -0.94382 -0.87094 -0.80574 -0.78358 -0.76468 Alpha occ. eigenvalues -- -0.65774 -0.64637 -0.62452 -0.59962 -0.57201 Alpha occ. eigenvalues -- -0.57093 -0.55800 -0.52432 -0.50339 -0.50086 Alpha occ. eigenvalues -- -0.49232 -0.48980 -0.47426 -0.46324 -0.43306 Alpha occ. eigenvalues -- -0.42410 -0.42274 -0.39272 -0.30820 -0.30190 Alpha virt. eigenvalues -- 0.01160 0.01458 0.05898 0.07900 0.08625 Alpha virt. eigenvalues -- 0.10960 0.15053 0.15320 0.15900 0.16613 Alpha virt. eigenvalues -- 0.17783 0.17930 0.18452 0.18523 0.19413 Alpha virt. eigenvalues -- 0.20262 0.20760 0.20875 0.21392 0.21796 Alpha virt. eigenvalues -- 0.22341 0.23072 0.23448 0.23711 0.23925 Alpha virt. eigenvalues -- 0.23990 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16990 -1.08389 -1.06195 -0.97186 -0.94750 1 1 C 1S 0.05036 0.35475 0.01501 0.14088 0.38463 2 1PX -0.02395 -0.08928 -0.00891 -0.01439 0.01171 3 1PY 0.00885 0.06367 -0.01133 0.03199 0.09505 4 1PZ 0.01353 0.07424 0.00400 -0.03794 -0.02303 5 2 C 1S 0.05037 0.35477 -0.01503 0.14095 0.38463 6 1PX -0.02396 -0.08927 0.00892 -0.01440 0.01174 7 1PY -0.00886 -0.06373 -0.01132 -0.03193 -0.09503 8 1PZ 0.01353 0.07420 -0.00401 -0.03794 -0.02308 9 3 C 1S 0.07569 0.34946 -0.04558 -0.01408 0.04374 10 1PX -0.01825 0.03888 0.01517 0.02025 0.12740 11 1PY -0.02592 -0.10882 -0.00250 0.00172 -0.03208 12 1PZ 0.00110 0.00646 0.00276 -0.13299 -0.13714 13 4 C 1S 0.07567 0.34943 0.04557 -0.01420 0.04374 14 1PX -0.01825 0.03885 -0.01517 0.02024 0.12739 15 1PY 0.02592 0.10882 -0.00249 -0.00162 0.03219 16 1PZ 0.00112 0.00654 -0.00275 -0.13297 -0.13711 17 5 H 1S 0.01265 0.10626 0.00633 0.06573 0.16452 18 6 H 1S 0.01265 0.10627 -0.00634 0.06576 0.16452 19 7 H 1S 0.02720 0.11187 -0.02572 0.00013 -0.00057 20 8 H 1S 0.02718 0.11186 0.02570 0.00006 -0.00056 21 9 C 1S 0.08108 0.32368 0.02501 -0.30793 -0.28367 22 1PX -0.01142 0.03522 -0.00482 0.00652 0.03093 23 1PY 0.01309 0.05001 -0.01501 -0.05623 -0.05010 24 1PZ -0.02365 -0.07930 -0.01048 -0.03813 -0.04065 25 10 H 1S 0.04718 0.11257 0.02051 -0.14378 -0.13428 26 11 H 1S 0.02515 0.12582 0.00897 -0.14070 -0.12412 27 12 C 1S 0.08109 0.32370 -0.02500 -0.30789 -0.28367 28 1PX -0.01142 0.03523 0.00481 0.00652 0.03092 29 1PY -0.01307 -0.04995 -0.01503 0.05628 0.05014 30 1PZ -0.02367 -0.07935 0.01047 -0.03811 -0.04062 31 13 H 1S 0.02515 0.12582 -0.00897 -0.14068 -0.12411 32 14 H 1S 0.04719 0.11257 -0.02050 -0.14377 -0.13428 33 15 C 1S 0.33187 -0.11907 0.00004 -0.34958 0.29622 34 1PX 0.15155 -0.02325 0.00003 0.02437 -0.03454 35 1PY 0.00005 -0.00002 -0.25060 -0.00001 0.00000 36 1PZ -0.11792 0.04121 -0.00007 -0.04428 0.00186 37 16 H 1S 0.10120 -0.04737 0.00002 -0.15741 0.14581 38 17 H 1S 0.10829 -0.02762 0.00002 -0.18248 0.12004 39 18 O 1S 0.47134 -0.14692 -0.62422 -0.04710 0.05201 40 1PX 0.05744 0.03527 -0.05469 0.16516 -0.14870 41 1PY -0.21079 0.05207 0.08855 0.04784 -0.05378 42 1PZ -0.03226 -0.00505 0.03466 -0.15667 0.10292 43 19 O 1S 0.47128 -0.14688 0.62427 -0.04702 0.05200 44 1PX 0.05739 0.03528 0.05466 0.16514 -0.14871 45 1PY 0.21081 -0.05205 0.08861 -0.04772 0.05370 46 1PZ -0.03215 -0.00508 -0.03460 -0.15668 0.10294 47 20 C 1S 0.29182 0.07907 -0.15746 0.36396 -0.22063 48 1PX -0.13048 0.09778 0.11556 0.00273 0.01709 49 1PY -0.07009 -0.01763 -0.11102 -0.07825 0.04172 50 1PZ 0.10478 -0.00692 -0.08469 -0.04914 0.00419 51 21 H 1S 0.07242 0.05047 -0.06544 0.16181 -0.08342 52 22 C 1S 0.29179 0.07908 0.15746 0.36393 -0.22062 53 1PX -0.13048 0.09777 -0.11555 0.00268 0.01710 54 1PY 0.07003 0.01764 -0.11106 0.07830 -0.04171 55 1PZ 0.10479 -0.00690 0.08464 -0.04910 0.00417 56 23 H 1S 0.07241 0.05048 0.06543 0.16179 -0.08342 6 7 8 9 10 O O O O O Eigenvalues -- -0.94382 -0.87094 -0.80574 -0.78358 -0.76468 1 1 C 1S 0.23775 -0.07763 0.00978 0.29743 -0.19333 2 1PX -0.07872 -0.02542 -0.00870 -0.01655 -0.17506 3 1PY -0.16946 -0.01740 -0.00559 -0.19921 -0.22359 4 1PZ 0.06385 -0.01098 -0.02739 -0.01135 0.15034 5 2 C 1S -0.23767 -0.07766 -0.00973 -0.29740 -0.19337 6 1PX 0.07877 -0.02542 0.00872 0.01663 -0.17513 7 1PY -0.16942 0.01738 -0.00566 -0.19923 0.22342 8 1PZ -0.06397 -0.01098 0.02737 0.01121 0.15048 9 3 C 1S -0.45394 -0.02357 0.05752 -0.06514 0.36561 10 1PX -0.03379 -0.04073 0.02487 -0.17616 -0.02626 11 1PY -0.01885 -0.00080 -0.00327 0.00854 0.13715 12 1PZ -0.00207 -0.01771 0.11102 0.23803 -0.01586 13 4 C 1S 0.45395 -0.02353 -0.05759 0.06511 0.36562 14 1PX 0.03383 -0.04072 -0.02487 0.17617 -0.02617 15 1PY -0.01882 0.00080 -0.00315 0.00875 -0.13714 16 1PZ 0.00204 -0.01771 -0.11102 -0.23801 -0.01597 17 5 H 1S 0.10909 -0.03511 0.01380 0.19245 -0.13853 18 6 H 1S -0.10905 -0.03512 -0.01379 -0.19243 -0.13856 19 7 H 1S -0.21778 -0.00844 0.01275 -0.01916 0.25249 20 8 H 1S 0.21778 -0.00843 -0.01285 0.01915 0.25249 21 9 C 1S 0.23449 -0.02637 -0.17096 -0.31602 -0.15479 22 1PX 0.02804 -0.02641 -0.01192 0.02752 0.03890 23 1PY -0.13933 -0.00032 0.09398 0.17134 -0.15144 24 1PZ -0.07895 -0.00225 -0.00721 -0.03220 -0.19140 25 10 H 1S 0.10596 0.00699 -0.09157 -0.19323 -0.08800 26 11 H 1S 0.11099 -0.02196 -0.10082 -0.17610 -0.10278 27 12 C 1S -0.23454 -0.02637 0.17097 0.31602 -0.15474 28 1PX -0.02799 -0.02642 0.01189 -0.02755 0.03886 29 1PY -0.13938 0.00031 0.09395 0.17131 0.15160 30 1PZ 0.07885 -0.00224 0.00728 0.03233 -0.19130 31 13 H 1S -0.11101 -0.02196 0.10082 0.17611 -0.10276 32 14 H 1S -0.10600 0.00700 0.09158 0.19323 -0.08797 33 15 C 1S -0.00006 0.43115 -0.00003 -0.00001 0.04223 34 1PX 0.00000 -0.09796 0.00000 0.00001 -0.02503 35 1PY 0.06684 -0.00001 0.27616 -0.10148 0.00002 36 1PZ 0.00000 0.08085 0.00006 -0.00002 0.01772 37 16 H 1S -0.00003 0.23011 -0.00002 -0.00001 0.03095 38 17 H 1S -0.00004 0.23109 -0.00001 0.00000 0.02118 39 18 O 1S 0.09095 -0.37411 0.10979 -0.04681 0.03742 40 1PX -0.05508 -0.09073 -0.28285 0.11640 -0.01522 41 1PY -0.02226 -0.16768 -0.06261 0.02362 0.03603 42 1PZ 0.02394 0.07006 0.24508 -0.06974 0.03438 43 19 O 1S -0.09093 -0.37414 -0.10976 0.04680 0.03741 44 1PX 0.05514 -0.09074 0.28288 -0.11639 -0.01517 45 1PY -0.02226 0.16762 -0.06245 0.02357 -0.03606 46 1PZ -0.02401 0.07012 -0.24512 0.06974 0.03430 47 20 C 1S -0.08246 0.26143 -0.33696 0.09357 -0.04198 48 1PX -0.05058 0.11501 0.02723 -0.02453 0.06283 49 1PY -0.05902 -0.21535 -0.22903 0.06338 0.08142 50 1PZ -0.00121 -0.11230 0.03613 0.00897 0.03025 51 21 H 1S -0.07182 0.10568 -0.25181 0.05403 0.01550 52 22 C 1S 0.08256 0.26146 0.33697 -0.09356 -0.04191 53 1PX 0.05057 0.11496 -0.02721 0.02450 0.06283 54 1PY -0.05900 0.21540 -0.22898 0.06340 -0.08147 55 1PZ 0.00117 -0.11220 -0.03622 -0.00895 0.03019 56 23 H 1S 0.07187 0.10570 0.25180 -0.05403 0.01556 11 12 13 14 15 O O O O O Eigenvalues -- -0.65774 -0.64637 -0.62452 -0.59962 -0.57201 1 1 C 1S -0.01425 0.02940 -0.03586 -0.23071 0.01936 2 1PX -0.06883 0.07039 -0.19178 -0.12892 0.05217 3 1PY 0.06251 -0.03260 0.19561 0.13111 0.06937 4 1PZ 0.11714 -0.16559 0.15878 0.10415 0.04291 5 2 C 1S -0.01426 0.02933 -0.03589 0.23071 0.01922 6 1PX -0.06882 0.07035 -0.19171 0.12889 0.05209 7 1PY -0.06261 0.03268 -0.19577 0.13125 -0.06946 8 1PZ 0.11711 -0.16557 0.15867 -0.10407 0.04309 9 3 C 1S 0.02669 -0.01464 -0.05583 -0.22117 0.00951 10 1PX 0.01838 -0.11321 -0.03098 0.13860 -0.00530 11 1PY -0.12929 0.12160 -0.29054 -0.17463 -0.02448 12 1PZ 0.03986 -0.06273 -0.01515 0.00374 0.08088 13 4 C 1S 0.02668 -0.01467 -0.05583 0.22118 0.00917 14 1PX 0.01836 -0.11310 -0.03110 -0.13849 -0.00537 15 1PY 0.12926 -0.12151 0.29058 -0.17470 0.02461 16 1PZ 0.03995 -0.06279 -0.01500 -0.00384 0.08076 17 5 H 1S -0.10088 0.11988 -0.21942 -0.25446 -0.01370 18 6 H 1S -0.10089 0.11982 -0.21944 0.25448 -0.01394 19 7 H 1S -0.07861 0.08657 -0.20883 -0.24496 -0.01420 20 8 H 1S -0.07859 0.08647 -0.20888 0.24496 -0.01447 21 9 C 1S -0.03705 -0.02631 -0.01674 -0.16839 -0.00845 22 1PX 0.01442 -0.23283 -0.02055 0.00302 0.01557 23 1PY 0.03136 -0.06324 0.14516 0.06479 -0.02055 24 1PZ -0.12958 0.02850 -0.14803 -0.17457 -0.08595 25 10 H 1S -0.05287 0.16721 -0.04681 -0.12668 -0.02199 26 11 H 1S -0.07537 -0.08120 -0.11862 -0.17286 -0.03342 27 12 C 1S -0.03708 -0.02637 -0.01676 0.16836 -0.00866 28 1PX 0.01443 -0.23286 -0.02049 -0.00301 0.01569 29 1PY -0.03129 0.06316 -0.14508 0.06473 0.02053 30 1PZ -0.12962 0.02852 -0.14812 0.17464 -0.08622 31 13 H 1S -0.07539 -0.08126 -0.11862 0.17288 -0.03362 32 14 H 1S -0.05289 0.16719 -0.04685 0.12669 -0.02224 33 15 C 1S -0.09886 0.01922 0.03062 0.00001 0.14286 34 1PX 0.32123 0.22117 -0.05172 0.00008 -0.31591 35 1PY 0.00002 -0.00006 -0.00009 -0.15655 -0.00052 36 1PZ -0.05326 0.41436 0.23578 0.00007 0.15187 37 16 H 1S -0.23989 -0.20487 0.00456 -0.00006 0.25919 38 17 H 1S -0.07022 0.30832 0.16747 0.00009 0.15715 39 18 O 1S -0.14364 -0.00055 0.12566 0.02635 -0.15310 40 1PX 0.11176 0.23595 0.02284 0.12731 0.31814 41 1PY -0.27359 0.06624 0.21348 0.04268 -0.00380 42 1PZ 0.09814 0.21832 0.10826 -0.11787 -0.29436 43 19 O 1S -0.14364 -0.00055 0.12564 -0.02636 -0.15331 44 1PX 0.11167 0.23598 0.02283 -0.12722 0.31738 45 1PY 0.27356 -0.06631 -0.21350 0.04260 0.00432 46 1PZ 0.09830 0.21826 0.10823 0.11795 -0.29389 47 20 C 1S -0.07134 0.01611 0.04089 -0.03964 -0.02192 48 1PX -0.05312 0.09266 0.14224 -0.10805 -0.25492 49 1PY -0.25478 0.06639 0.09479 -0.02867 0.18023 50 1PZ 0.25135 0.13366 -0.03155 0.05789 0.20336 51 21 H 1S -0.26671 0.00222 0.09418 -0.08632 -0.07262 52 22 C 1S -0.07136 0.01613 0.04090 0.03967 -0.02138 53 1PX -0.05315 0.09263 0.14230 0.10804 -0.25439 54 1PY 0.25466 -0.06643 -0.09474 -0.02866 -0.18071 55 1PZ 0.25146 0.13362 -0.03160 -0.05790 0.20257 56 23 H 1S -0.26671 0.00222 0.09420 0.08635 -0.07173 16 17 18 19 20 O O O O O Eigenvalues -- -0.57093 -0.55800 -0.52432 -0.50339 -0.50086 1 1 C 1S -0.05165 -0.00175 -0.00946 0.01730 0.01888 2 1PX -0.03360 0.00225 0.24118 -0.18615 -0.03795 3 1PY 0.02473 -0.11419 0.27995 0.02392 0.16961 4 1PZ 0.07537 0.12483 -0.07038 0.24700 0.07121 5 2 C 1S 0.05171 -0.00183 -0.00946 -0.01732 0.01885 6 1PX 0.03372 0.00212 0.24121 0.18616 -0.03785 7 1PY 0.02462 0.11407 -0.27984 0.02402 -0.16966 8 1PZ -0.07513 0.12502 -0.07049 -0.24711 0.07109 9 3 C 1S -0.11593 -0.02134 0.01449 -0.08574 -0.00381 10 1PX -0.01802 0.20345 -0.15323 -0.15813 -0.00609 11 1PY -0.06133 0.01628 0.04508 0.38784 0.01164 12 1PZ -0.04892 -0.02948 0.35749 -0.06288 0.01684 13 4 C 1S 0.11594 -0.02149 0.01444 0.08573 -0.00381 14 1PX 0.01817 0.20345 -0.15326 0.15786 -0.00613 15 1PY -0.06126 -0.01619 -0.04547 0.38785 -0.01151 16 1PZ 0.04912 -0.02950 0.35745 0.06315 0.01680 17 5 H 1S -0.08440 -0.01869 0.02544 -0.19946 -0.10404 18 6 H 1S 0.08431 -0.01884 0.02538 0.19948 -0.10403 19 7 H 1S -0.09275 -0.02008 0.03735 0.26624 0.01291 20 8 H 1S 0.09268 -0.02013 0.03744 -0.26621 0.01280 21 9 C 1S -0.07159 -0.02975 -0.00610 0.03422 -0.00921 22 1PX 0.03935 0.37887 0.19591 0.19736 -0.07127 23 1PY 0.02614 -0.00868 -0.26767 0.01284 -0.07342 24 1PZ -0.10055 0.20946 -0.22524 -0.13321 0.00880 25 10 H 1S -0.08457 -0.18892 -0.10308 -0.14755 0.06239 26 11 H 1S -0.07029 0.26067 0.04168 0.04033 -0.01850 27 12 C 1S 0.07154 -0.02983 -0.00610 -0.03421 -0.00923 28 1PX -0.03911 0.37892 0.19589 -0.19708 -0.07125 29 1PY 0.02612 0.00858 0.26785 0.01266 0.07341 30 1PZ 0.10039 0.20932 -0.22514 0.13321 0.00889 31 13 H 1S 0.07030 0.26057 0.04167 -0.04021 -0.01847 32 14 H 1S 0.08440 -0.18901 -0.10313 0.14735 0.06237 33 15 C 1S 0.00021 0.04239 -0.00936 0.00001 0.06156 34 1PX -0.00040 0.16948 0.03564 -0.00001 0.35319 35 1PY 0.33312 -0.00013 -0.00002 -0.03267 0.00004 36 1PZ 0.00042 0.31608 0.06648 -0.00004 -0.10017 37 16 H 1S 0.00030 -0.16528 -0.04649 0.00003 -0.20864 38 17 H 1S 0.00032 0.24252 0.03331 -0.00003 0.00031 39 18 O 1S -0.08290 -0.00319 0.04432 0.01777 -0.12837 40 1PX -0.27822 0.12096 -0.04545 0.06777 -0.01424 41 1PY -0.12355 0.01069 0.06043 0.07612 -0.29011 42 1PZ 0.15977 0.06714 0.07993 0.10106 -0.06323 43 19 O 1S 0.08250 -0.00323 0.04432 -0.01777 -0.12839 44 1PX 0.27922 0.12082 -0.04547 -0.06775 -0.01417 45 1PY -0.12345 -0.01063 -0.06047 0.07617 0.29020 46 1PZ -0.16059 0.06716 0.07988 -0.10098 -0.06297 47 20 C 1S 0.19174 0.03200 0.03618 -0.03519 -0.06866 48 1PX 0.17307 -0.05625 0.03751 0.02215 -0.08318 49 1PY 0.11878 0.01997 -0.06590 -0.00342 0.37831 50 1PZ -0.25269 -0.04587 -0.06039 0.03285 -0.18569 51 21 H 1S 0.31449 0.03726 0.01936 -0.02165 0.23007 52 22 C 1S -0.19178 0.03210 0.03617 0.03519 -0.06864 53 1PX -0.17384 -0.05620 0.03749 -0.02206 -0.08306 54 1PY 0.11813 -0.02002 0.06593 -0.00343 -0.37824 55 1PZ 0.25327 -0.04603 -0.06036 -0.03274 -0.18580 56 23 H 1S -0.31467 0.03742 0.01935 0.02163 0.23006 21 22 23 24 25 O O O O O Eigenvalues -- -0.49232 -0.48980 -0.47426 -0.46324 -0.43306 1 1 C 1S -0.04981 0.01922 -0.03626 0.03286 -0.03489 2 1PX 0.14919 -0.00560 0.09589 0.12825 -0.11428 3 1PY -0.27619 -0.00564 -0.00182 -0.13900 0.00590 4 1PZ -0.14288 -0.02195 -0.01915 0.20986 0.11041 5 2 C 1S -0.04984 -0.01914 0.03627 0.03284 0.03487 6 1PX 0.14912 0.00539 -0.09587 0.12834 0.11418 7 1PY 0.27632 -0.00602 -0.00192 0.13893 0.00582 8 1PZ -0.14266 0.02218 0.01919 0.20982 -0.11053 9 3 C 1S 0.01073 -0.00473 0.01376 0.01674 0.03819 10 1PX -0.03069 0.05491 -0.08393 0.21090 -0.15273 11 1PY -0.07751 0.05150 -0.21803 -0.03110 -0.11170 12 1PZ 0.09085 0.01550 -0.06888 0.11259 0.19955 13 4 C 1S 0.01073 0.00472 -0.01378 0.01671 -0.03818 14 1PX -0.03086 -0.05484 0.08401 0.21099 0.15267 15 1PY 0.07754 0.05138 -0.21807 0.03132 -0.11166 16 1PZ 0.09083 -0.01560 0.06876 0.11259 -0.19968 17 5 H 1S 0.21422 0.02184 0.03013 0.02040 -0.14130 18 6 H 1S 0.21417 -0.02214 -0.03016 0.02051 0.14124 19 7 H 1S -0.05417 0.03208 -0.14361 -0.05207 -0.06752 20 8 H 1S -0.05423 -0.03201 0.14367 -0.05220 0.06767 21 9 C 1S 0.07683 -0.00372 -0.01634 0.00299 -0.02703 22 1PX 0.10245 -0.10202 0.21853 -0.19428 0.21482 23 1PY 0.35723 0.00623 -0.01093 -0.07753 0.01844 24 1PZ -0.27591 -0.05674 0.11458 -0.09557 0.33315 25 10 H 1S -0.17746 0.06047 -0.14740 0.13996 -0.08596 26 11 H 1S -0.14196 -0.08125 0.16228 -0.13129 0.28053 27 12 C 1S 0.07684 0.00360 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-0.00154 0.00371 0.02889 53 1PX -0.04782 0.01221 -0.01992 -0.00605 -0.00731 54 1PY -0.01031 0.02853 -0.01495 -0.00472 -0.02630 55 1PZ 0.04068 0.01972 0.01709 0.02322 -0.03454 56 23 H 1S 0.03386 -0.00188 0.00466 0.01225 -0.05926 46 47 48 49 50 V V V V V Eigenvalues -- 0.20262 0.20760 0.20875 0.21392 0.21796 1 1 C 1S 0.04255 -0.04746 -0.05175 -0.41138 -0.17395 2 1PX -0.12527 0.01526 0.02696 0.12980 -0.04907 3 1PY -0.03203 0.02177 0.00569 -0.04703 0.09444 4 1PZ 0.14397 0.00549 -0.02690 -0.08504 0.05064 5 2 C 1S 0.04254 -0.04742 0.05171 0.41141 -0.17378 6 1PX -0.12529 0.01525 -0.02696 -0.12982 -0.04908 7 1PY 0.03201 -0.02174 0.00565 -0.04712 -0.09451 8 1PZ 0.14402 0.00547 0.02691 0.08502 0.05060 9 3 C 1S -0.17505 -0.02306 -0.06703 -0.33510 -0.16757 10 1PX -0.11659 0.00413 -0.02391 -0.12702 0.11208 11 1PY 0.05905 -0.10407 -0.02190 -0.00554 -0.31623 12 1PZ 0.00179 -0.01721 0.02745 0.12879 -0.00112 13 4 C 1S -0.17499 -0.02301 0.06699 0.33511 -0.16749 14 1PX -0.11655 0.00408 0.02395 0.12707 0.11198 15 1PY -0.05913 0.10410 -0.02177 -0.00552 0.31633 16 1PZ 0.00171 -0.01715 -0.02747 -0.12873 -0.00103 17 5 H 1S 0.11816 0.03730 0.01896 0.18670 0.22851 18 6 H 1S 0.11815 0.03726 -0.01892 -0.18670 0.22842 19 7 H 1S 0.06439 0.10237 0.05971 0.25945 0.41767 20 8 H 1S 0.06432 0.10234 -0.05958 -0.25954 0.41763 21 9 C 1S 0.06152 -0.02224 -0.00190 -0.08799 -0.12990 22 1PX 0.38352 0.04428 0.01780 0.08846 -0.04513 23 1PY -0.03413 0.00035 0.01899 0.01883 0.04126 24 1PZ 0.05098 0.01765 0.00391 0.06448 -0.09312 25 10 H 1S 0.30651 0.05261 0.02901 0.14676 0.08175 26 11 H 1S -0.35506 -0.02564 -0.00713 -0.03097 0.17586 27 12 C 1S 0.06151 -0.02222 0.00188 0.08804 -0.12985 28 1PX 0.38357 0.04431 -0.01782 -0.08851 -0.04478 29 1PY 0.03421 -0.00035 0.01899 0.01888 -0.04124 30 1PZ 0.05099 0.01763 -0.00391 -0.06445 -0.09303 31 13 H 1S -0.35512 -0.02567 0.00716 0.03095 0.17553 32 14 H 1S 0.30653 0.05264 -0.02901 -0.14685 0.08200 33 15 C 1S 0.04663 0.07709 0.00003 -0.00002 0.00082 34 1PX 0.00432 0.02592 0.00001 0.00000 -0.01176 35 1PY -0.00002 -0.00002 0.05828 -0.01135 -0.00001 36 1PZ 0.09267 -0.00558 0.00001 -0.00001 0.02576 37 16 H 1S -0.00035 -0.02404 -0.00001 0.00001 -0.00366 38 17 H 1S -0.13183 -0.04748 -0.00001 0.00003 -0.03074 39 18 O 1S 0.00320 -0.00211 -0.02447 0.00471 0.00109 40 1PX -0.01073 0.05550 -0.00727 -0.00394 -0.01492 41 1PY -0.01181 0.04689 0.05375 -0.01102 -0.01363 42 1PZ -0.01087 -0.06293 -0.02687 0.00335 0.00598 43 19 O 1S 0.00321 -0.00214 0.02447 -0.00471 0.00109 44 1PX -0.01074 0.05549 0.00731 0.00393 -0.01491 45 1PY 0.01182 -0.04691 0.05370 -0.01101 0.01362 46 1PZ -0.01086 -0.06297 0.02684 -0.00334 0.00599 47 20 C 1S 0.03058 -0.29941 -0.11917 0.02612 0.05792 48 1PX 0.01382 -0.04548 -0.09085 0.03656 0.01149 49 1PY 0.02695 -0.27536 -0.34105 0.06162 0.06122 50 1PZ -0.01910 0.18576 0.31126 -0.03636 -0.03985 51 21 H 1S -0.05937 0.50085 0.49276 -0.08525 -0.10786 52 22 C 1S 0.03059 -0.29949 0.11891 -0.02606 0.05785 53 1PX 0.01383 -0.04563 0.09088 -0.03656 0.01147 54 1PY -0.02697 0.27559 -0.34065 0.06155 -0.06121 55 1PZ -0.01914 0.18617 -0.31126 0.03636 -0.03986 56 23 H 1S -0.05941 0.50129 -0.49232 0.08516 -0.10779 51 52 53 54 55 V V V V V Eigenvalues -- 0.22341 0.23072 0.23448 0.23711 0.23925 1 1 C 1S 0.04171 -0.20585 0.31078 -0.03020 -0.08665 2 1PX -0.00140 -0.08893 0.15959 0.15228 0.20059 3 1PY -0.09047 0.17995 0.10883 -0.02326 -0.25316 4 1PZ 0.01830 0.10953 -0.19183 -0.14810 -0.24512 5 2 C 1S -0.04193 -0.20577 -0.31087 0.03037 0.08640 6 1PX 0.00136 -0.08882 -0.15963 -0.15224 -0.20055 7 1PY -0.09060 -0.18002 0.10860 -0.02326 -0.25357 8 1PZ -0.01827 0.10940 0.19191 0.14804 0.24509 9 3 C 1S 0.09358 0.18458 -0.18506 -0.09372 -0.00779 10 1PX 0.07728 0.02553 0.05284 -0.08333 -0.07873 11 1PY 0.05219 0.20410 -0.20874 0.04550 0.32546 12 1PZ -0.00143 -0.03745 -0.03996 0.08579 -0.03263 13 4 C 1S -0.09367 0.18458 0.18510 0.09367 0.00783 14 1PX -0.07723 0.02570 -0.05267 0.08324 0.07869 15 1PY 0.05237 -0.20407 -0.20878 0.04560 0.32541 16 1PZ 0.00140 -0.03755 0.03987 -0.08565 0.03258 17 5 H 1S -0.06336 0.33009 -0.35424 -0.14241 -0.27474 18 6 H 1S 0.06367 0.32999 0.35434 0.14219 0.27507 19 7 H 1S -0.10276 -0.30091 0.29254 0.01170 -0.25924 20 8 H 1S 0.10302 -0.30089 -0.29255 -0.01165 0.25914 21 9 C 1S 0.07000 -0.17828 -0.07979 0.34682 -0.20257 22 1PX 0.43293 0.02835 0.05006 -0.12567 -0.04764 23 1PY -0.01644 0.11689 0.09680 -0.06363 -0.05410 24 1PZ 0.14256 -0.10103 0.01066 0.21314 -0.00593 25 10 H 1S 0.28228 0.19449 0.11916 -0.37970 0.07813 26 11 H 1S -0.40615 0.17556 0.04274 -0.27851 0.13849 27 12 C 1S -0.07013 -0.17837 0.07971 -0.34693 0.20295 28 1PX -0.43288 0.02854 -0.05011 0.12568 0.04762 29 1PY -0.01648 -0.11684 0.09675 -0.06354 -0.05387 30 1PZ -0.14264 -0.10113 -0.01063 -0.21321 0.00599 31 13 H 1S 0.40626 0.17554 -0.04263 0.27858 -0.13880 32 14 H 1S -0.28210 0.19469 -0.11911 0.37978 -0.07846 33 15 C 1S 0.00000 0.02495 0.00000 0.00002 -0.00002 34 1PX -0.00001 -0.00725 0.00000 0.00000 0.00001 35 1PY 0.00717 -0.00001 -0.00113 -0.01216 0.00394 36 1PZ 0.00001 0.02460 0.00000 0.00001 -0.00002 37 16 H 1S 0.00000 -0.01282 0.00000 -0.00001 0.00001 38 17 H 1S 0.00000 -0.05199 0.00000 -0.00004 0.00005 39 18 O 1S 0.00009 0.00125 0.00094 0.00095 -0.00030 40 1PX 0.00271 0.00202 -0.00144 -0.00702 0.00114 41 1PY 0.00379 0.00067 -0.00270 -0.00712 0.00350 42 1PZ 0.00369 -0.00978 0.00165 -0.01180 0.00205 43 19 O 1S -0.00009 0.00125 -0.00093 -0.00095 0.00029 44 1PX -0.00272 0.00202 0.00144 0.00702 -0.00113 45 1PY 0.00380 -0.00067 -0.00269 -0.00713 0.00349 46 1PZ -0.00369 -0.00978 -0.00166 0.01179 -0.00203 47 20 C 1S 0.00294 -0.01429 0.00690 -0.00474 0.00405 48 1PX 0.00101 -0.00288 0.01419 0.01213 -0.00099 49 1PY 0.00079 -0.01271 0.02187 0.00370 -0.01159 50 1PZ 0.00155 0.00164 -0.00438 -0.00306 0.00904 51 21 H 1S 0.00174 0.01986 -0.02897 -0.00349 0.00985 52 22 C 1S -0.00291 -0.01426 -0.00689 0.00474 -0.00406 53 1PX -0.00101 -0.00286 -0.01418 -0.01212 0.00098 54 1PY 0.00076 0.01272 0.02185 0.00370 -0.01157 55 1PZ -0.00156 0.00164 0.00438 0.00306 -0.00902 56 23 H 1S -0.00178 0.01983 0.02894 0.00348 -0.00982 56 V Eigenvalues -- 0.23990 1 1 C 1S -0.21731 2 1PX -0.02931 3 1PY 0.17156 4 1PZ 0.07008 5 2 C 1S -0.21744 6 1PX -0.02908 7 1PY -0.17131 8 1PZ 0.06975 9 3 C 1S 0.02705 10 1PX 0.12056 11 1PY 0.00246 12 1PZ -0.17843 13 4 C 1S 0.02707 14 1PX 0.12051 15 1PY -0.00269 16 1PZ -0.17849 17 5 H 1S 0.26510 18 6 H 1S 0.26486 19 7 H 1S -0.01455 20 8 H 1S -0.01486 21 9 C 1S 0.31647 22 1PX -0.06472 23 1PY -0.18804 24 1PZ 0.08947 25 10 H 1S -0.30376 26 11 H 1S -0.23683 27 12 C 1S 0.31606 28 1PX -0.06472 29 1PY 0.18800 30 1PZ 0.08949 31 13 H 1S -0.23655 32 14 H 1S -0.30345 33 15 C 1S -0.02696 34 1PX 0.01301 35 1PY 0.00000 36 1PZ -0.03741 37 16 H 1S 0.01445 38 17 H 1S 0.07144 39 18 O 1S -0.00268 40 1PX 0.00288 41 1PY 0.00666 42 1PZ 0.01517 43 19 O 1S -0.00268 44 1PX 0.00289 45 1PY -0.00667 46 1PZ 0.01518 47 20 C 1S 0.00726 48 1PX -0.00837 49 1PY 0.00431 50 1PZ 0.00741 51 21 H 1S -0.00403 52 22 C 1S 0.00727 53 1PX -0.00838 54 1PY -0.00431 55 1PZ 0.00742 56 23 H 1S -0.00402 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10313 2 1PX 0.04832 1.02336 3 1PY -0.03875 -0.02678 1.00409 4 1PZ -0.03297 0.00959 0.01637 1.07077 5 2 C 1S 0.28542 0.02241 0.48680 0.02339 1.10312 6 1PX 0.02256 0.37320 0.02450 0.25368 0.04831 7 1PY -0.48681 -0.02433 -0.64927 -0.00753 0.03878 8 1PZ 0.02310 0.25364 0.00702 0.33116 -0.03296 9 3 C 1S 0.00142 0.00025 -0.00289 -0.00485 0.29512 10 1PX -0.00388 -0.00792 -0.02123 -0.03310 0.34401 11 1PY 0.00606 0.01198 0.00813 -0.01241 -0.23376 12 1PZ -0.00256 -0.01448 0.00676 -0.01368 -0.26494 13 4 C 1S 0.29511 -0.37191 -0.22006 0.25779 0.00142 14 1PX 0.34395 0.13080 -0.30453 0.62470 -0.00388 15 1PY 0.23404 -0.33901 -0.04056 0.10241 -0.00607 16 1PZ -0.26479 0.51618 0.16713 0.09005 -0.00256 17 5 H 1S 0.57343 0.42926 -0.39952 -0.53930 -0.01553 18 6 H 1S -0.01553 -0.00487 -0.01930 -0.00404 0.57342 19 7 H 1S 0.04534 0.00314 0.06535 0.00573 -0.01937 20 8 H 1S -0.01937 0.02775 0.00939 -0.00570 0.04534 21 9 C 1S 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0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.425843 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.993124 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.823256 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 3.993065 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.823255 Mulliken charges: 1 1 C -0.201347 2 C -0.201397 3 C -0.080762 4 C -0.080821 5 H 0.142131 6 H 0.142137 7 H 0.129824 8 H 0.129818 9 C -0.258250 10 H 0.142550 11 H 0.137792 12 C -0.258261 13 H 0.137800 14 H 0.142542 15 C 0.208686 16 H 0.128151 17 H 0.123784 18 O -0.425834 19 O -0.425843 20 C 0.006876 21 H 0.176744 22 C 0.006935 23 H 0.176745 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.059216 2 C -0.059260 3 C 0.049062 4 C 0.048997 9 C 0.022092 12 C 0.022081 15 C 0.460621 18 O -0.425834 19 O -0.425843 20 C 0.183621 22 C 0.183680 APT charges: 1 1 C -0.239729 2 C -0.239840 3 C -0.040472 4 C -0.040574 5 H 0.168961 6 H 0.168971 7 H 0.120355 8 H 0.120358 9 C -0.258908 10 H 0.127618 11 H 0.131498 12 C -0.258930 13 H 0.131508 14 H 0.127606 15 C 0.403181 16 H 0.102915 17 H 0.065654 18 O -0.611905 19 O -0.611937 20 C 0.173799 21 H 0.142956 22 C 0.173870 23 H 0.142946 Sum of APT charges = -0.00010 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.070767 2 C -0.070869 3 C 0.079884 4 C 0.079784 9 C 0.000208 12 C 0.000184 15 C 0.571750 18 O -0.611905 19 O -0.611937 20 C 0.316755 22 C 0.316816 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0679 Y= -0.0001 Z= 0.2347 Tot= 0.2443 N-N= 3.833647130761D+02 E-N=-6.904632825880D+02 KE=-3.754906940792D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.169896 -1.024692 2 O -1.083891 -1.115495 3 O -1.061951 -0.869014 4 O -0.971861 -0.974435 5 O -0.947496 -0.964104 6 O -0.943818 -0.982712 7 O -0.870943 -0.804202 8 O -0.805741 -0.745586 9 O -0.783582 -0.807155 10 O -0.764681 -0.793702 11 O -0.657741 -0.622426 12 O -0.646370 -0.619386 13 O -0.624523 -0.617281 14 O -0.599625 -0.643700 15 O -0.572007 -0.472066 16 O -0.570925 -0.540381 17 O -0.558003 -0.580342 18 O -0.524324 -0.499592 19 O -0.503387 -0.527382 20 O -0.500863 -0.465162 21 O -0.492316 -0.516471 22 O -0.489802 -0.350448 23 O -0.474261 -0.404817 24 O -0.463244 -0.468008 25 O -0.433057 -0.424585 26 O -0.424105 -0.433302 27 O -0.422742 -0.444425 28 O -0.392719 -0.386258 29 O -0.308197 -0.376310 30 O -0.301896 -0.301094 31 V 0.011601 -0.282775 32 V 0.014580 -0.299755 33 V 0.058981 -0.187661 34 V 0.079003 -0.152301 35 V 0.086245 -0.259063 36 V 0.109595 -0.133739 37 V 0.150529 -0.219136 38 V 0.153201 -0.229131 39 V 0.158996 -0.146475 40 V 0.166129 -0.166936 41 V 0.177834 -0.273431 42 V 0.179296 -0.222141 43 V 0.184520 -0.186226 44 V 0.185229 -0.246042 45 V 0.194131 -0.229545 46 V 0.202625 -0.265676 47 V 0.207601 -0.260454 48 V 0.208745 -0.242836 49 V 0.213923 -0.269469 50 V 0.217960 -0.266528 51 V 0.223407 -0.252214 52 V 0.230723 -0.264172 53 V 0.234484 -0.249921 54 V 0.237109 -0.260399 55 V 0.239251 -0.215194 56 V 0.239902 -0.249481 Total kinetic energy from orbitals=-3.754906940792D+01 Exact polarizability: 101.004 0.000 86.915 -7.302 0.004 62.030 Approx polarizability: 81.516 0.000 83.841 -10.166 0.008 46.268 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 --- -959.4176 -2.6578 -2.0049 -0.6239 -0.0081 1.0739 Low frequencies --- 3.2152 90.7427 111.7845 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 15.9814950 7.8752274 13.0166787 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 -- -959.4176 90.7426 111.7845 Red. masses -- 6.6450 4.4319 5.2245 Frc consts -- 3.6038 0.0215 0.0385 IR Inten -- 15.8100 0.2244 0.7020 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.11 0.05 -0.08 -0.07 0.02 -0.09 0.06 -0.09 2 6 -0.04 0.11 0.05 0.08 -0.07 -0.02 0.09 0.06 0.09 3 6 0.31 0.07 0.12 0.20 0.07 -0.01 0.23 0.09 0.19 4 6 0.31 -0.07 0.12 -0.20 0.07 0.01 -0.23 0.09 -0.19 5 1 -0.15 0.05 -0.16 -0.13 -0.17 0.05 -0.15 0.07 -0.14 6 1 -0.15 -0.05 -0.16 0.13 -0.17 -0.05 0.15 0.07 0.14 7 1 0.01 0.02 0.02 0.29 0.07 -0.07 0.23 0.09 0.21 8 1 0.01 -0.02 0.02 -0.29 0.07 0.07 -0.23 0.09 -0.21 9 6 -0.01 0.00 -0.02 -0.08 0.15 0.02 0.00 -0.01 -0.06 10 1 -0.01 -0.01 -0.07 -0.10 0.26 0.08 0.06 -0.03 0.09 11 1 -0.04 0.02 0.04 -0.07 0.10 -0.01 0.15 -0.07 -0.23 12 6 -0.01 0.00 -0.02 0.08 0.15 -0.02 0.00 -0.01 0.06 13 1 -0.04 -0.02 0.04 0.07 0.10 0.02 -0.15 -0.07 0.23 14 1 -0.01 0.01 -0.07 0.10 0.26 -0.08 -0.06 -0.03 -0.09 15 6 -0.02 0.00 0.01 0.00 -0.18 0.00 0.00 0.02 0.00 16 1 -0.02 0.00 0.01 0.00 -0.13 0.00 0.00 -0.05 0.00 17 1 -0.01 0.00 0.01 0.00 -0.32 0.00 0.00 0.21 0.00 18 8 0.00 0.01 0.01 -0.01 -0.09 0.17 -0.03 -0.03 -0.18 19 8 0.00 -0.01 0.01 0.01 -0.09 -0.17 0.03 -0.03 0.18 20 6 -0.26 -0.14 -0.19 -0.05 0.04 0.06 -0.05 -0.11 -0.10 21 1 0.30 0.13 0.28 -0.03 0.16 0.18 0.21 -0.12 0.01 22 6 -0.26 0.14 -0.19 0.05 0.04 -0.06 0.05 -0.11 0.10 23 1 0.30 -0.13 0.28 0.03 0.16 -0.18 -0.21 -0.12 -0.01 4 5 6 A A A Frequencies -- 166.4864 207.8403 214.4962 Red. masses -- 2.4615 4.3839 1.9815 Frc consts -- 0.0402 0.1116 0.0537 IR Inten -- 8.9381 9.8850 0.0531 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.04 -0.07 0.00 -0.03 -0.03 -0.06 -0.02 2 6 0.01 0.00 -0.04 -0.07 0.00 -0.03 0.03 -0.06 0.02 3 6 0.04 0.00 0.00 0.01 0.00 0.08 0.01 -0.03 -0.01 4 6 0.04 0.00 0.00 0.01 0.00 0.08 -0.01 -0.03 0.01 5 1 -0.02 0.00 -0.06 -0.17 0.00 -0.11 -0.08 -0.07 -0.06 6 1 -0.02 0.00 -0.06 -0.17 0.00 -0.11 0.08 -0.07 0.06 7 1 0.05 0.00 0.01 -0.01 0.00 0.10 0.10 -0.02 -0.01 8 1 0.05 0.00 0.01 -0.01 0.00 0.10 -0.10 -0.02 0.01 9 6 0.08 0.00 0.01 0.20 0.00 0.13 0.15 -0.01 0.05 10 1 0.07 0.02 0.02 0.24 0.01 0.27 0.30 -0.17 0.29 11 1 0.08 -0.01 0.00 0.32 0.00 0.03 0.41 0.19 -0.09 12 6 0.08 0.00 0.01 0.20 0.00 0.13 -0.15 -0.01 -0.05 13 1 0.08 0.01 0.00 0.32 0.00 0.03 -0.41 0.19 0.09 14 1 0.07 -0.02 0.02 0.24 -0.01 0.27 -0.30 -0.17 -0.29 15 6 -0.22 0.00 -0.20 -0.01 0.00 -0.01 0.00 -0.01 0.00 16 1 -0.09 0.00 -0.61 -0.09 0.00 0.25 0.00 -0.06 0.00 17 1 -0.65 0.00 -0.15 0.27 0.00 -0.05 0.00 -0.01 0.00 18 8 -0.01 0.00 0.07 -0.15 -0.01 -0.19 -0.06 0.02 0.00 19 8 -0.01 0.00 0.07 -0.15 0.01 -0.19 0.06 0.02 0.00 20 6 0.00 0.00 0.07 0.02 0.00 0.04 -0.02 0.08 0.01 21 1 0.01 0.00 0.07 0.09 -0.01 0.05 -0.04 0.11 0.03 22 6 0.00 0.00 0.07 0.02 0.00 0.04 0.02 0.08 -0.01 23 1 0.01 0.00 0.07 0.09 0.01 0.05 0.04 0.11 -0.03 7 8 9 A A A Frequencies -- 226.8055 258.4452 357.8158 Red. masses -- 4.7580 4.7865 2.7923 Frc consts -- 0.1442 0.1884 0.2106 IR Inten -- 0.4111 0.8418 1.8024 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.07 -0.03 0.24 0.00 0.07 0.06 0.00 0.13 2 6 0.01 0.07 0.03 0.24 0.00 0.07 0.06 0.00 0.13 3 6 -0.01 0.04 0.02 0.09 -0.01 -0.09 -0.11 -0.02 -0.05 4 6 0.01 0.04 -0.02 0.09 0.01 -0.09 -0.11 0.02 -0.05 5 1 -0.04 0.09 -0.07 0.40 -0.01 0.21 0.18 0.00 0.23 6 1 0.04 0.09 0.07 0.40 0.01 0.21 0.18 0.00 0.23 7 1 -0.04 0.04 0.00 0.11 -0.01 -0.12 -0.26 -0.05 -0.14 8 1 0.04 0.04 0.00 0.11 0.01 -0.12 -0.26 0.05 -0.14 9 6 0.12 0.04 0.02 -0.01 0.00 -0.11 0.11 0.00 0.02 10 1 0.22 -0.09 0.18 -0.02 -0.01 -0.17 0.19 0.00 0.24 11 1 0.30 0.18 -0.09 -0.06 0.00 -0.06 0.30 0.01 -0.15 12 6 -0.12 0.04 -0.02 -0.01 0.00 -0.11 0.11 0.00 0.02 13 1 -0.30 0.18 0.09 -0.06 0.00 -0.06 0.30 -0.01 -0.15 14 1 -0.22 -0.09 -0.18 -0.02 0.01 -0.17 0.19 0.00 0.24 15 6 0.00 0.06 0.00 -0.10 0.00 0.09 -0.01 0.00 -0.02 16 1 0.00 0.31 0.00 -0.16 0.00 0.28 0.01 0.00 -0.09 17 1 0.00 -0.08 0.00 0.09 0.00 0.07 -0.08 0.00 -0.01 18 8 0.25 -0.02 0.13 -0.19 -0.01 -0.04 0.02 0.01 0.03 19 8 -0.26 -0.02 -0.13 -0.19 0.01 -0.04 0.02 -0.01 0.03 20 6 0.07 -0.16 -0.01 -0.05 0.00 0.12 -0.11 -0.01 -0.13 21 1 0.11 -0.22 -0.06 -0.02 0.00 0.13 -0.13 0.00 -0.13 22 6 -0.07 -0.16 0.01 -0.05 0.00 0.12 -0.11 0.01 -0.13 23 1 -0.11 -0.22 0.06 -0.02 0.00 0.13 -0.13 0.00 -0.13 10 11 12 A A A Frequencies -- 452.5246 517.8586 558.1774 Red. masses -- 2.6288 4.4166 4.9164 Frc consts -- 0.3172 0.6979 0.9025 IR Inten -- 1.7747 0.6701 0.0531 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.00 0.15 -0.16 0.13 0.04 0.03 -0.11 -0.16 2 6 -0.14 0.00 -0.15 0.16 0.13 -0.04 -0.03 -0.11 0.15 3 6 0.08 0.02 0.04 0.04 0.03 -0.13 -0.08 -0.05 0.05 4 6 -0.08 0.02 -0.04 -0.04 0.03 0.13 0.08 -0.05 -0.05 5 1 0.42 -0.06 0.43 -0.37 0.06 -0.10 -0.07 0.00 -0.30 6 1 -0.42 -0.06 -0.43 0.37 0.06 0.10 0.07 0.00 0.30 7 1 0.03 0.01 0.07 -0.09 0.01 -0.01 -0.11 -0.07 -0.11 8 1 -0.03 0.01 -0.07 0.09 0.01 0.01 0.11 -0.07 0.11 9 6 0.00 -0.05 0.01 -0.04 -0.17 0.17 0.02 0.09 -0.09 10 1 0.06 -0.08 0.13 -0.06 -0.12 0.17 -0.04 0.10 -0.24 11 1 0.12 -0.05 -0.10 -0.10 -0.14 0.23 -0.10 0.05 -0.01 12 6 0.00 -0.05 -0.01 0.04 -0.17 -0.17 -0.02 0.09 0.09 13 1 -0.12 -0.05 0.10 0.10 -0.14 -0.23 0.10 0.05 0.01 14 1 -0.06 -0.08 -0.13 0.06 -0.12 -0.17 0.04 0.10 0.24 15 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 16 1 0.00 0.02 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 17 1 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 18 8 0.02 0.02 0.03 0.01 0.01 0.04 0.02 0.04 0.08 19 8 -0.02 0.02 -0.03 -0.01 0.01 -0.04 -0.02 0.04 -0.08 20 6 -0.10 0.01 -0.08 -0.12 0.01 -0.13 -0.23 0.00 -0.22 21 1 -0.04 0.02 -0.03 -0.16 -0.03 -0.16 -0.25 -0.05 -0.24 22 6 0.10 0.01 0.08 0.12 0.01 0.13 0.23 0.00 0.22 23 1 0.04 0.03 0.03 0.16 -0.03 0.16 0.25 -0.05 0.24 13 14 15 A A A Frequencies -- 571.8385 696.3204 770.5262 Red. masses -- 5.9360 6.8905 5.6676 Frc consts -- 1.1436 1.9684 1.9825 IR Inten -- 1.9414 0.6823 4.7893 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 -0.02 0.16 0.01 0.00 -0.01 -0.06 0.04 0.03 2 6 -0.15 0.02 0.16 0.01 0.00 -0.01 0.06 0.04 -0.03 3 6 -0.03 0.35 -0.03 0.00 -0.02 -0.01 0.04 -0.07 0.02 4 6 -0.03 -0.35 -0.03 0.00 0.02 -0.01 -0.04 -0.07 -0.02 5 1 0.00 0.19 0.10 0.01 -0.01 0.00 0.00 0.03 0.08 6 1 0.00 -0.19 0.11 0.01 0.01 0.00 0.00 0.03 -0.08 7 1 0.02 0.33 -0.04 -0.05 -0.03 -0.04 -0.31 -0.13 -0.18 8 1 0.02 -0.33 -0.04 -0.05 0.03 -0.04 0.31 -0.13 0.18 9 6 0.05 -0.04 -0.19 -0.02 0.00 -0.01 -0.01 0.02 -0.03 10 1 0.09 0.05 0.02 0.02 -0.05 0.04 0.02 0.04 0.07 11 1 0.16 0.12 -0.20 0.03 0.03 -0.03 0.09 0.04 -0.11 12 6 0.05 0.04 -0.19 -0.02 0.00 -0.01 0.02 0.02 0.03 13 1 0.16 -0.12 -0.20 0.03 -0.03 -0.03 -0.10 0.05 0.11 14 1 0.09 -0.05 0.02 0.02 0.05 0.04 -0.02 0.03 -0.08 15 6 0.01 0.00 -0.01 0.22 0.00 -0.18 0.00 0.17 0.00 16 1 0.02 0.00 -0.01 0.24 0.00 -0.19 0.00 -0.13 0.00 17 1 0.02 0.00 -0.01 0.36 0.00 -0.21 0.00 -0.09 0.00 18 8 0.01 0.01 -0.01 -0.01 0.37 0.00 -0.16 0.15 0.10 19 8 0.01 0.00 -0.01 -0.01 -0.37 0.00 0.16 0.15 -0.10 20 6 0.07 0.00 0.09 -0.14 0.02 0.14 -0.12 -0.25 0.17 21 1 0.11 -0.03 0.08 0.17 -0.31 -0.08 -0.15 -0.27 0.15 22 6 0.07 0.00 0.09 -0.14 -0.02 0.14 0.12 -0.25 -0.17 23 1 0.11 0.03 0.08 0.17 0.31 -0.08 0.14 -0.27 -0.15 16 17 18 A A A Frequencies -- 772.0482 792.4479 829.4508 Red. masses -- 1.2638 1.1543 2.3441 Frc consts -- 0.4438 0.4271 0.9502 IR Inten -- 8.7467 63.8815 11.0663 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.01 -0.03 0.01 -0.05 0.10 -0.07 -0.06 2 6 -0.01 -0.01 0.01 -0.03 -0.01 -0.05 -0.10 -0.07 0.06 3 6 0.00 0.04 0.01 0.02 0.02 0.02 -0.03 0.12 -0.02 4 6 0.00 -0.04 0.01 0.02 -0.02 0.02 0.03 0.12 0.02 5 1 0.07 0.01 0.07 0.33 -0.05 0.30 -0.02 -0.03 -0.16 6 1 0.07 -0.01 0.07 0.33 0.05 0.30 0.02 -0.03 0.16 7 1 0.06 0.05 0.04 0.39 0.09 0.24 0.30 0.17 0.13 8 1 0.06 -0.05 0.04 0.39 -0.09 0.24 -0.30 0.17 -0.13 9 6 0.09 0.00 0.02 -0.02 0.01 0.01 0.03 -0.04 0.10 10 1 -0.15 0.24 -0.31 0.06 -0.09 0.12 -0.04 -0.05 -0.09 11 1 -0.30 -0.25 0.23 0.11 0.09 -0.06 -0.16 -0.05 0.24 12 6 0.09 0.00 0.02 -0.02 -0.01 0.01 -0.03 -0.04 -0.10 13 1 -0.30 0.25 0.22 0.11 -0.09 -0.06 0.16 -0.05 -0.24 14 1 -0.15 -0.24 -0.31 0.06 0.09 0.12 0.04 -0.05 0.09 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 16 1 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 0.05 0.00 17 1 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 18 8 -0.01 0.01 0.01 0.00 0.00 0.00 -0.01 0.02 0.01 19 8 -0.01 -0.02 0.01 0.00 0.00 0.00 0.01 0.02 -0.01 20 6 -0.02 0.02 -0.03 -0.02 0.02 -0.03 -0.07 -0.07 0.05 21 1 -0.22 -0.08 -0.20 -0.11 -0.01 -0.08 0.25 0.10 0.32 22 6 -0.02 -0.02 -0.03 -0.02 -0.02 -0.03 0.07 -0.07 -0.05 23 1 -0.22 0.09 -0.20 -0.11 0.01 -0.08 -0.25 0.10 -0.32 19 20 21 A A A Frequencies -- 858.9021 860.6361 933.3064 Red. masses -- 1.3225 1.1745 1.7243 Frc consts -- 0.5748 0.5126 0.8849 IR Inten -- 20.4826 19.4798 3.0769 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.03 -0.02 -0.05 -0.01 -0.03 0.01 0.04 0.12 2 6 -0.03 -0.03 0.02 -0.05 0.01 -0.03 -0.01 0.04 -0.12 3 6 0.01 0.07 0.01 -0.03 -0.02 -0.01 -0.01 -0.08 -0.01 4 6 -0.01 0.07 -0.01 -0.03 0.03 -0.02 0.01 -0.08 0.01 5 1 -0.02 -0.04 -0.05 0.28 -0.06 0.28 -0.31 0.08 -0.18 6 1 0.01 -0.04 0.04 0.28 0.06 0.28 0.31 0.08 0.18 7 1 0.20 0.10 0.09 -0.16 -0.04 -0.03 0.43 0.02 0.30 8 1 -0.19 0.10 -0.09 -0.16 0.04 -0.03 -0.43 0.02 -0.30 9 6 0.00 -0.02 0.01 0.03 0.01 0.00 0.06 0.03 -0.04 10 1 0.00 -0.04 0.01 -0.05 0.12 -0.09 -0.01 0.06 -0.20 11 1 0.00 -0.06 -0.01 -0.08 -0.13 0.02 -0.07 0.04 0.07 12 6 0.00 -0.02 -0.01 0.03 -0.01 0.00 -0.06 0.03 0.04 13 1 0.01 -0.06 0.01 -0.08 0.13 0.02 0.07 0.04 -0.07 14 1 0.00 -0.03 0.00 -0.05 -0.12 -0.09 0.01 0.06 0.20 15 6 0.00 0.02 0.00 0.01 0.00 0.00 0.00 0.03 0.00 16 1 0.00 -0.08 0.00 0.01 0.00 0.00 0.00 0.03 0.00 17 1 0.00 -0.04 0.00 0.02 0.00 0.00 0.00 0.02 0.00 18 8 -0.03 0.01 0.02 0.01 0.00 0.00 0.00 -0.01 0.00 19 8 0.03 0.01 -0.02 0.01 0.00 0.00 0.00 -0.01 0.00 20 6 0.06 -0.01 0.02 0.00 -0.02 0.01 -0.02 -0.02 -0.01 21 1 -0.42 -0.28 -0.41 0.35 0.16 0.32 -0.05 0.01 0.01 22 6 -0.06 -0.01 -0.02 0.00 0.02 0.01 0.02 -0.02 0.01 23 1 0.41 -0.27 0.40 0.37 -0.17 0.33 0.05 0.01 -0.01 22 23 24 A A A Frequencies -- 945.8585 957.8810 978.2251 Red. masses -- 1.4045 1.4636 2.1225 Frc consts -- 0.7403 0.7912 1.1967 IR Inten -- 0.1633 1.4326 45.9809 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.06 -0.10 0.03 -0.07 -0.01 0.00 -0.01 2 6 0.02 -0.01 0.06 0.10 0.03 0.07 0.01 0.00 0.01 3 6 -0.06 -0.05 -0.01 -0.01 -0.04 0.00 0.00 0.01 0.00 4 6 -0.06 0.05 -0.01 0.01 -0.04 0.00 0.00 0.01 0.00 5 1 -0.25 0.01 -0.16 0.40 -0.01 0.38 0.03 -0.02 0.04 6 1 -0.25 -0.01 -0.16 -0.40 -0.01 -0.38 -0.03 -0.02 -0.04 7 1 0.41 0.05 0.32 0.26 0.02 0.14 -0.05 0.00 -0.05 8 1 0.41 -0.05 0.32 -0.26 0.02 -0.14 0.05 0.00 0.05 9 6 0.03 0.05 -0.05 0.06 0.01 0.02 0.00 0.00 -0.01 10 1 -0.02 0.15 -0.05 -0.03 0.04 -0.18 0.00 -0.02 0.00 11 1 -0.01 -0.08 -0.08 -0.13 0.03 0.18 0.03 -0.02 -0.03 12 6 0.03 -0.05 -0.05 -0.06 0.01 -0.02 0.00 0.00 0.01 13 1 -0.01 0.08 -0.08 0.13 0.03 -0.18 -0.03 -0.02 0.03 14 1 -0.02 -0.15 -0.05 0.03 0.04 0.18 0.00 -0.02 0.00 15 6 0.02 0.00 -0.01 0.00 0.01 0.00 0.00 0.23 0.00 16 1 0.02 0.00 -0.01 0.00 -0.01 0.00 0.00 0.56 0.00 17 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.06 0.00 18 8 -0.01 0.01 0.01 -0.01 0.00 0.01 -0.01 -0.13 -0.01 19 8 -0.01 -0.01 0.01 0.01 0.00 -0.01 0.01 -0.13 0.01 20 6 -0.01 0.01 -0.02 0.00 -0.01 -0.01 -0.03 0.01 0.03 21 1 0.13 0.18 0.19 -0.02 -0.03 -0.03 -0.43 0.29 0.14 22 6 -0.01 -0.01 -0.02 0.00 -0.01 0.01 0.03 0.01 -0.03 23 1 0.13 -0.18 0.19 0.02 -0.03 0.03 0.43 0.29 -0.14 25 26 27 A A A Frequencies -- 986.9221 1001.0054 1008.2497 Red. masses -- 1.4889 2.3661 1.6367 Frc consts -- 0.8545 1.3969 0.9803 IR Inten -- 1.2126 10.6458 2.0290 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.04 -0.02 0.01 -0.02 -0.02 0.05 2 6 0.00 0.00 0.00 -0.04 0.02 0.01 0.02 -0.02 -0.05 3 6 0.00 0.00 0.00 0.02 -0.07 0.09 0.06 0.07 0.01 4 6 0.00 0.00 0.00 0.02 0.07 0.09 -0.06 0.07 -0.01 5 1 0.00 0.00 0.00 0.01 -0.13 0.14 -0.15 -0.20 0.07 6 1 0.00 0.00 0.00 0.01 0.13 0.14 0.15 -0.20 -0.07 7 1 0.00 0.00 -0.01 -0.33 -0.11 0.25 -0.28 -0.02 -0.25 8 1 0.00 0.00 -0.01 -0.33 0.11 0.25 0.28 -0.02 0.25 9 6 0.00 0.00 0.00 0.03 0.16 -0.13 0.13 -0.01 -0.04 10 1 0.00 -0.01 0.00 0.03 0.13 -0.09 0.01 -0.13 -0.43 11 1 -0.01 -0.01 0.01 0.04 0.24 -0.05 -0.15 -0.12 0.14 12 6 0.00 0.00 0.00 0.03 -0.16 -0.13 -0.13 -0.01 0.04 13 1 -0.01 0.01 0.01 0.04 -0.24 -0.05 0.15 -0.12 -0.14 14 1 0.00 0.01 0.00 0.03 -0.13 -0.09 -0.01 -0.13 0.43 15 6 0.13 0.00 0.14 -0.03 0.00 0.03 0.00 -0.01 0.00 16 1 0.32 0.00 -0.62 -0.02 0.00 0.00 0.00 -0.01 0.00 17 1 -0.66 0.00 0.18 -0.06 0.00 0.03 0.00 -0.01 0.00 18 8 -0.03 0.00 -0.04 0.01 -0.01 -0.02 0.00 0.00 0.00 19 8 -0.03 0.00 -0.04 0.01 0.01 -0.02 0.00 0.00 0.00 20 6 -0.01 0.00 0.00 0.01 -0.01 0.03 0.01 0.01 0.00 21 1 0.01 -0.01 0.00 -0.09 -0.26 -0.24 0.01 -0.02 -0.02 22 6 -0.01 0.00 0.00 0.01 0.01 0.03 -0.01 0.01 0.00 23 1 0.01 0.01 0.00 -0.09 0.26 -0.24 -0.01 -0.02 0.02 28 29 30 A A A Frequencies -- 1029.7610 1045.1203 1052.9776 Red. masses -- 1.0700 1.8259 2.1231 Frc consts -- 0.6685 1.1751 1.3870 IR Inten -- 0.3715 41.2181 14.0646 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 0.06 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 3 6 0.00 0.01 -0.01 0.02 0.00 0.03 0.08 -0.08 0.11 4 6 0.00 0.01 0.01 0.02 0.00 0.03 -0.08 -0.08 -0.11 5 1 0.00 -0.02 0.01 0.02 -0.02 0.03 0.08 0.30 -0.21 6 1 0.00 -0.02 -0.01 0.02 0.02 0.03 -0.08 0.30 0.21 7 1 0.01 0.01 -0.01 -0.16 -0.03 -0.01 -0.23 -0.12 -0.05 8 1 -0.01 0.01 0.01 -0.16 0.03 -0.01 0.23 -0.12 0.05 9 6 0.00 0.00 -0.01 0.00 0.02 -0.02 0.04 0.01 0.13 10 1 0.01 -0.02 0.00 0.02 -0.03 -0.03 -0.08 0.26 0.04 11 1 0.01 0.00 -0.02 -0.01 0.14 0.06 -0.18 0.13 0.32 12 6 0.00 0.00 0.01 0.00 -0.02 -0.02 -0.04 0.01 -0.13 13 1 -0.01 0.00 0.02 -0.01 -0.14 0.06 0.18 0.13 -0.32 14 1 -0.01 -0.02 0.00 0.02 0.03 -0.03 0.08 0.26 -0.04 15 6 0.00 0.03 0.00 0.17 0.00 -0.14 0.00 0.04 0.00 16 1 0.00 -0.62 0.00 0.14 0.00 -0.13 0.00 -0.09 0.00 17 1 0.00 0.77 0.00 0.16 0.00 -0.11 0.00 0.05 0.00 18 8 0.02 -0.02 0.02 -0.06 -0.05 0.04 -0.02 -0.02 0.02 19 8 -0.02 -0.02 -0.02 -0.06 0.05 0.04 0.02 -0.02 -0.02 20 6 -0.01 0.00 0.02 0.00 0.03 0.01 0.05 0.02 -0.01 21 1 -0.07 0.06 0.05 -0.41 0.40 0.22 -0.05 -0.01 -0.06 22 6 0.01 0.00 -0.02 0.00 -0.03 0.01 -0.05 0.02 0.01 23 1 0.07 0.06 -0.05 -0.41 -0.40 0.21 0.05 -0.01 0.06 31 32 33 A A A Frequencies -- 1068.6778 1086.3493 1108.8388 Red. masses -- 4.2524 3.3630 1.4943 Frc consts -- 2.8614 2.3384 1.0825 IR Inten -- 1.8294 30.9540 2.3789 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 -0.01 -0.01 0.01 0.06 -0.06 -0.04 2 6 0.00 0.01 0.00 -0.01 0.01 0.01 0.06 0.06 -0.04 3 6 0.02 -0.03 0.02 0.00 -0.03 -0.03 0.01 0.07 -0.02 4 6 -0.02 -0.03 -0.02 0.00 0.03 -0.03 0.01 -0.07 -0.02 5 1 0.03 0.08 -0.03 -0.01 0.01 0.00 0.04 -0.01 -0.09 6 1 -0.03 0.08 0.03 -0.01 -0.01 0.00 0.04 0.01 -0.09 7 1 -0.04 -0.04 -0.04 0.16 0.00 -0.02 -0.22 0.05 0.27 8 1 0.04 -0.04 0.04 0.16 0.00 -0.02 -0.22 -0.05 0.27 9 6 0.02 0.00 0.03 -0.01 -0.01 0.01 -0.05 0.05 0.04 10 1 -0.02 0.06 -0.01 -0.04 0.16 0.11 -0.07 0.35 0.31 11 1 -0.04 0.03 0.08 0.02 -0.31 -0.18 0.03 -0.28 -0.19 12 6 -0.02 0.00 -0.03 -0.01 0.01 0.01 -0.05 -0.05 0.04 13 1 0.04 0.03 -0.08 0.02 0.31 -0.18 0.03 0.28 -0.19 14 1 0.02 0.06 0.01 -0.04 -0.16 0.11 -0.07 -0.35 0.31 15 6 0.00 -0.22 0.00 0.12 0.00 -0.11 0.00 0.00 0.00 16 1 0.00 0.36 0.00 0.12 0.00 -0.16 -0.01 0.00 0.02 17 1 0.00 0.22 0.00 0.21 0.00 -0.10 -0.03 0.00 0.01 18 8 0.14 0.05 -0.12 0.07 -0.17 -0.04 -0.02 0.02 0.01 19 8 -0.14 0.05 0.12 0.07 0.17 -0.04 -0.02 -0.02 0.01 20 6 -0.16 0.03 0.21 -0.15 -0.04 0.15 0.03 0.00 -0.01 21 1 -0.48 -0.09 -0.10 0.02 -0.38 -0.12 -0.06 0.04 -0.01 22 6 0.16 0.03 -0.21 -0.15 0.04 0.15 0.03 0.00 -0.01 23 1 0.48 -0.09 0.10 0.02 0.38 -0.12 -0.06 -0.04 -0.01 34 35 36 A A A Frequencies -- 1142.5797 1143.5662 1168.6146 Red. masses -- 1.1135 1.4775 2.0578 Frc consts -- 0.8564 1.1384 1.6558 IR Inten -- 1.0343 15.3071 118.6638 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.05 -0.04 -0.02 0.02 -0.01 -0.01 2 6 0.00 0.00 0.00 0.05 0.04 -0.02 0.02 0.01 -0.01 3 6 0.01 0.00 0.02 -0.05 0.06 -0.06 -0.01 0.01 0.02 4 6 -0.01 0.00 -0.02 -0.05 -0.06 -0.06 -0.01 -0.01 0.02 5 1 -0.01 -0.02 0.01 0.06 0.11 -0.12 -0.13 -0.30 0.08 6 1 0.01 -0.02 -0.01 0.06 -0.11 -0.12 -0.13 0.30 0.08 7 1 -0.05 0.00 0.09 -0.13 0.07 0.36 0.03 0.02 -0.02 8 1 0.05 0.00 -0.09 -0.13 -0.07 0.36 0.03 -0.02 -0.02 9 6 -0.07 0.00 -0.01 0.01 0.04 0.05 0.01 -0.03 -0.01 10 1 0.07 -0.41 -0.13 0.05 -0.22 -0.13 -0.01 0.02 0.02 11 1 -0.01 0.50 0.19 -0.11 0.33 0.29 -0.01 0.04 0.03 12 6 0.06 0.00 0.01 0.01 -0.04 0.05 0.01 0.03 -0.01 13 1 0.01 0.51 -0.19 -0.11 -0.33 0.29 -0.01 -0.04 0.03 14 1 -0.07 -0.41 0.13 0.05 0.22 -0.13 -0.01 -0.02 0.02 15 6 0.00 0.00 0.00 0.01 0.00 -0.01 0.11 0.00 -0.09 16 1 0.00 0.01 0.00 0.01 0.00 -0.03 0.03 0.00 0.05 17 1 0.00 0.00 0.00 0.04 0.00 -0.01 -0.04 0.00 -0.03 18 8 0.00 0.00 0.00 0.02 -0.03 -0.01 -0.11 -0.04 0.09 19 8 0.00 0.00 0.00 0.02 0.03 -0.01 -0.11 0.04 0.09 20 6 0.00 0.00 0.00 -0.05 0.00 0.01 0.05 0.00 -0.06 21 1 0.00 -0.02 -0.02 0.16 -0.06 0.02 0.44 -0.33 -0.20 22 6 0.00 0.00 0.00 -0.05 0.00 0.01 0.05 0.00 -0.06 23 1 0.00 -0.02 0.02 0.16 0.06 0.02 0.44 0.33 -0.20 37 38 39 A A A Frequencies -- 1173.5840 1189.6926 1192.1824 Red. masses -- 1.3212 1.0305 1.3216 Frc consts -- 1.0722 0.8593 1.1068 IR Inten -- 54.9580 0.2396 0.7280 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.04 0.02 0.00 0.01 0.01 0.00 0.00 0.00 2 6 -0.04 -0.04 0.02 0.00 0.01 -0.01 0.00 0.00 0.00 3 6 0.02 -0.03 -0.01 0.02 -0.01 -0.01 0.00 0.00 0.00 4 6 0.02 0.03 -0.01 -0.02 -0.01 0.01 0.00 0.00 0.00 5 1 0.25 0.60 -0.17 0.13 0.31 -0.11 0.00 0.00 0.00 6 1 0.25 -0.60 -0.17 -0.13 0.31 0.11 0.00 0.00 0.00 7 1 0.00 -0.04 -0.03 0.30 -0.01 -0.49 -0.01 0.00 0.02 8 1 0.00 0.04 -0.04 -0.30 -0.01 0.49 0.01 0.00 -0.02 9 6 -0.01 0.05 0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 10 1 0.00 -0.01 -0.02 0.04 -0.18 -0.06 0.01 -0.01 0.00 11 1 0.03 -0.06 -0.07 0.00 -0.05 -0.03 -0.02 0.01 0.01 12 6 -0.01 -0.05 0.01 0.01 -0.01 0.01 0.00 0.00 0.00 13 1 0.03 0.06 -0.07 0.00 -0.05 0.03 0.02 0.01 -0.01 14 1 0.00 0.01 -0.02 -0.04 -0.18 0.06 -0.01 -0.01 0.00 15 6 0.03 0.00 -0.03 0.00 0.00 0.00 0.00 -0.03 0.00 16 1 0.01 0.00 0.03 0.00 -0.01 0.00 0.00 -0.38 0.00 17 1 -0.02 0.00 -0.01 0.00 -0.02 0.00 0.00 -0.38 0.00 18 8 -0.04 -0.01 0.03 0.00 0.00 0.00 0.03 0.05 -0.03 19 8 -0.04 0.01 0.03 0.00 0.00 0.00 -0.03 0.05 0.03 20 6 0.03 -0.01 -0.02 0.00 0.00 0.00 0.05 -0.06 -0.04 21 1 0.10 -0.10 -0.08 0.01 0.01 0.01 -0.38 0.39 0.22 22 6 0.03 0.01 -0.02 0.00 0.00 0.00 -0.05 -0.06 0.04 23 1 0.10 0.10 -0.08 -0.01 0.01 -0.01 0.38 0.39 -0.22 40 41 42 A A A Frequencies -- 1201.3538 1271.8226 1282.0646 Red. masses -- 1.0819 1.1163 1.3952 Frc consts -- 0.9200 1.0638 1.3512 IR Inten -- 8.0432 15.4828 2.9424 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 -0.02 0.00 0.00 0.00 -0.01 0.00 0.01 2 6 0.01 -0.03 -0.02 0.00 0.00 0.00 -0.01 0.00 0.01 3 6 -0.01 0.01 0.01 0.00 0.00 0.00 0.01 0.02 -0.02 4 6 -0.01 -0.01 0.01 0.00 0.00 0.00 0.01 -0.02 -0.02 5 1 0.02 0.05 -0.03 0.00 0.00 0.00 -0.06 -0.11 0.04 6 1 0.02 -0.05 -0.03 0.00 0.00 0.00 -0.06 0.11 0.04 7 1 0.14 0.00 -0.28 0.02 0.00 -0.04 0.08 0.01 -0.20 8 1 0.14 0.00 -0.28 -0.02 0.00 0.04 0.08 -0.01 -0.20 9 6 0.00 0.04 -0.01 -0.02 -0.03 0.06 0.00 0.12 0.01 10 1 -0.04 0.37 0.29 -0.24 0.19 -0.41 0.19 -0.29 0.17 11 1 -0.11 0.32 0.23 0.38 0.18 -0.23 -0.23 -0.24 0.08 12 6 0.00 -0.04 -0.01 0.02 -0.03 -0.06 0.00 -0.12 0.01 13 1 -0.11 -0.32 0.23 -0.38 0.18 0.23 -0.23 0.24 0.08 14 1 -0.04 -0.37 0.29 0.24 0.19 0.41 0.19 0.29 0.17 15 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.04 0.00 0.03 16 1 0.00 0.00 0.01 0.00 -0.06 0.00 0.10 0.00 -0.38 17 1 -0.01 0.00 0.00 0.00 -0.06 0.00 0.39 0.00 -0.03 18 8 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 19 8 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 20 6 -0.02 0.01 0.00 0.00 0.00 0.00 0.02 -0.01 -0.01 21 1 0.06 0.01 0.02 0.00 0.00 0.00 0.01 -0.01 -0.01 22 6 -0.02 -0.01 0.00 0.00 0.00 0.00 0.02 0.01 -0.01 23 1 0.06 -0.01 0.02 0.00 0.00 0.00 0.01 0.01 -0.01 43 44 45 A A A Frequencies -- 1284.7738 1287.6817 1301.6404 Red. masses -- 1.5387 1.1846 1.5576 Frc consts -- 1.4965 1.1572 1.5549 IR Inten -- 5.0841 36.5303 5.4414 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.01 0.00 0.00 0.00 -0.01 -0.02 0.01 2 6 -0.01 0.01 0.01 0.00 0.00 0.00 0.01 -0.02 -0.01 3 6 0.01 0.03 -0.04 0.00 -0.02 0.02 0.01 0.01 -0.02 4 6 0.01 -0.03 -0.04 0.00 0.02 0.02 -0.01 0.01 0.02 5 1 -0.07 -0.14 0.05 0.03 0.07 -0.02 0.06 0.13 -0.05 6 1 -0.07 0.14 0.05 0.03 -0.06 -0.02 -0.06 0.13 0.05 7 1 0.11 0.02 -0.23 -0.05 -0.01 0.12 -0.05 0.01 0.09 8 1 0.11 -0.02 -0.23 -0.05 0.01 0.12 0.05 0.01 -0.09 9 6 -0.01 0.12 0.06 0.02 -0.04 -0.07 0.00 0.01 0.00 10 1 0.00 -0.09 -0.16 0.19 -0.18 0.34 -0.02 -0.02 -0.09 11 1 0.07 -0.03 -0.08 -0.30 -0.18 0.18 0.05 -0.02 -0.05 12 6 -0.01 -0.12 0.06 0.02 0.04 -0.07 0.00 0.01 0.00 13 1 0.07 0.03 -0.08 -0.30 0.18 0.18 -0.05 -0.02 0.05 14 1 0.00 0.09 -0.16 0.19 0.18 0.34 0.02 -0.02 0.09 15 6 0.06 0.00 -0.05 0.03 0.00 -0.03 0.00 -0.14 0.00 16 1 -0.15 0.00 0.56 -0.10 0.00 0.35 0.00 0.64 0.00 17 1 -0.58 0.00 0.04 -0.36 0.00 0.02 0.00 0.61 0.00 18 8 0.01 0.01 -0.01 0.01 0.00 -0.01 -0.05 0.04 0.03 19 8 0.01 -0.01 -0.01 0.01 0.00 -0.01 0.05 0.04 -0.03 20 6 -0.01 -0.01 0.01 -0.01 0.00 0.01 0.06 -0.05 -0.05 21 1 -0.03 0.01 0.02 -0.02 0.01 0.01 -0.11 0.15 0.09 22 6 -0.01 0.01 0.01 -0.01 0.00 0.01 -0.06 -0.05 0.05 23 1 -0.03 -0.01 0.02 -0.02 -0.01 0.01 0.11 0.15 -0.09 46 47 48 A A A Frequencies -- 1305.0283 1346.7362 1384.7704 Red. masses -- 1.3364 1.8657 4.6628 Frc consts -- 1.3410 1.9937 5.2681 IR Inten -- 0.2861 20.1903 28.2887 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.06 -0.02 0.01 0.03 0.00 0.07 0.16 -0.06 2 6 -0.03 0.06 0.02 -0.01 0.03 0.00 0.07 -0.16 -0.06 3 6 -0.04 -0.02 0.07 -0.03 -0.05 0.07 -0.01 0.08 0.15 4 6 0.04 -0.02 -0.07 0.03 -0.05 -0.07 -0.01 -0.08 0.15 5 1 -0.19 -0.41 0.15 -0.10 -0.20 0.07 -0.02 0.06 -0.07 6 1 0.20 -0.41 -0.15 0.10 -0.20 -0.07 -0.02 -0.06 -0.07 7 1 0.21 -0.01 -0.33 0.02 -0.03 0.01 -0.19 0.01 -0.08 8 1 -0.21 -0.01 0.33 -0.02 -0.03 -0.01 -0.19 -0.02 -0.08 9 6 -0.01 -0.04 0.00 -0.04 0.11 0.13 -0.01 0.03 -0.03 10 1 -0.03 0.16 0.13 0.09 -0.42 -0.17 0.01 -0.13 -0.12 11 1 -0.03 0.16 0.10 0.01 -0.39 -0.19 0.09 -0.22 -0.21 12 6 0.01 -0.04 0.00 0.04 0.11 -0.13 -0.01 -0.03 -0.03 13 1 0.03 0.16 -0.10 -0.01 -0.39 0.19 0.09 0.22 -0.21 14 1 0.03 0.16 -0.13 -0.09 -0.42 0.17 0.01 0.13 -0.12 15 6 0.00 -0.03 0.00 0.00 0.00 0.00 -0.02 0.00 0.02 16 1 0.00 0.16 0.00 0.00 0.01 0.00 -0.03 0.00 0.03 17 1 0.00 0.15 0.00 0.00 0.00 0.00 -0.03 0.00 0.02 18 8 -0.01 0.01 0.01 0.00 0.00 0.00 0.03 -0.03 -0.01 19 8 0.01 0.01 -0.01 0.00 0.00 0.00 0.03 0.03 -0.01 20 6 0.02 -0.01 -0.01 0.00 0.00 0.00 -0.10 0.30 -0.02 21 1 -0.04 0.04 0.02 -0.01 0.00 -0.01 0.38 0.11 -0.02 22 6 -0.02 -0.01 0.01 0.00 0.00 0.00 -0.10 -0.30 -0.02 23 1 0.04 0.04 -0.02 0.01 0.00 0.01 0.38 -0.11 -0.02 49 50 51 A A A Frequencies -- 1443.8235 1549.3715 1598.3269 Red. masses -- 3.5459 8.6812 7.9384 Frc consts -- 4.3552 12.2784 11.9485 IR Inten -- 2.2807 20.7808 6.8984 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.23 0.07 -0.14 -0.35 0.11 0.26 0.19 -0.23 2 6 -0.07 -0.23 0.07 -0.14 0.35 0.11 -0.26 0.19 0.23 3 6 0.14 -0.01 -0.18 0.12 -0.13 -0.16 0.24 -0.15 -0.28 4 6 0.14 0.01 -0.18 0.12 0.13 -0.16 -0.24 -0.15 0.28 5 1 -0.23 -0.19 0.20 0.02 -0.04 0.06 -0.06 -0.32 0.00 6 1 -0.23 0.19 0.20 0.02 0.04 0.06 0.06 -0.32 0.00 7 1 -0.27 -0.06 0.35 0.07 -0.09 -0.09 -0.03 -0.15 0.10 8 1 -0.27 0.06 0.35 0.07 0.09 -0.09 0.03 -0.15 -0.10 9 6 -0.02 -0.01 0.04 0.00 -0.02 0.02 0.02 0.01 -0.05 10 1 -0.01 0.13 0.15 0.01 0.10 0.11 -0.02 -0.10 -0.16 11 1 -0.03 0.08 0.07 -0.04 0.10 0.09 0.04 -0.05 -0.05 12 6 -0.02 0.01 0.04 0.00 0.02 0.02 -0.02 0.01 0.05 13 1 -0.03 -0.08 0.07 -0.04 -0.10 0.09 -0.04 -0.05 0.05 14 1 -0.01 -0.13 0.15 0.01 -0.10 0.11 0.02 -0.10 0.16 15 6 0.00 0.00 0.00 -0.02 0.00 0.02 0.00 0.00 0.00 16 1 0.00 0.00 0.00 -0.02 0.00 -0.01 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.01 0.00 18 8 0.00 0.00 0.00 0.00 -0.02 0.00 -0.01 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.02 0.00 0.01 0.00 0.00 20 6 0.00 0.03 0.00 0.01 0.37 0.02 0.01 0.01 0.01 21 1 0.04 0.00 -0.01 0.16 0.09 -0.22 0.00 -0.01 -0.02 22 6 0.00 -0.03 0.00 0.01 -0.37 0.02 -0.01 0.01 -0.01 23 1 0.04 0.00 -0.01 0.16 -0.09 -0.22 0.00 -0.01 0.02 52 53 54 A A A Frequencies -- 2651.0630 2657.0475 2673.2256 Red. masses -- 1.0787 1.0953 1.0897 Frc consts -- 4.4668 4.5559 4.5880 IR Inten -- 0.1842 25.9076 76.3102 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 8 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 9 6 -0.05 0.00 -0.01 0.00 0.00 0.00 -0.06 0.00 -0.02 10 1 0.43 0.18 -0.16 -0.02 -0.01 0.01 0.43 0.18 -0.16 11 1 0.31 -0.18 0.36 -0.01 0.00 -0.01 0.30 -0.18 0.36 12 6 0.05 0.00 0.01 0.00 0.00 0.00 -0.06 0.00 -0.02 13 1 -0.31 -0.17 -0.36 -0.01 0.00 -0.01 0.30 0.18 0.36 14 1 -0.43 0.18 0.16 -0.02 0.01 0.01 0.43 -0.18 -0.16 15 6 0.00 0.00 0.00 -0.05 0.00 -0.07 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.64 0.00 0.17 0.05 0.00 0.01 17 1 0.00 0.00 0.00 0.05 0.00 0.74 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 2697.1546 2732.6529 2733.9129 Red. masses -- 1.0403 1.0531 1.0457 Frc consts -- 4.4588 4.6335 4.6051 IR Inten -- 30.3680 9.0409 43.2447 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 0.01 4 6 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.01 0.01 5 1 0.00 0.00 0.00 -0.01 0.01 0.01 0.01 0.00 -0.01 6 1 0.00 0.00 0.00 0.01 0.01 -0.01 0.01 0.00 -0.01 7 1 0.00 0.00 0.00 0.02 -0.13 0.01 -0.02 0.12 -0.01 8 1 0.00 0.00 0.00 -0.02 -0.13 -0.01 -0.02 -0.12 -0.01 9 6 0.00 0.00 0.00 -0.01 -0.03 0.03 -0.01 -0.02 0.03 10 1 -0.01 0.00 0.00 0.45 0.17 -0.13 0.45 0.17 -0.13 11 1 -0.02 0.01 -0.02 -0.32 0.16 -0.33 -0.32 0.15 -0.33 12 6 0.00 0.00 0.00 0.01 -0.03 -0.03 -0.01 0.02 0.03 13 1 -0.02 -0.01 -0.02 0.32 0.16 0.33 -0.32 -0.15 -0.33 14 1 -0.01 0.00 0.00 -0.45 0.17 0.13 0.45 -0.17 -0.13 15 6 -0.04 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.70 0.00 0.23 0.00 0.00 0.00 -0.01 0.00 0.00 17 1 -0.09 0.00 -0.66 0.00 0.00 0.00 0.00 0.00 0.02 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.01 0.01 -0.02 0.01 0.01 -0.01 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.01 -0.01 -0.02 -0.01 0.01 0.01 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 2737.3250 2741.4509 2747.5167 Red. masses -- 1.0702 1.0715 1.0746 Frc consts -- 4.7246 4.7445 4.7794 IR Inten -- 32.2022 38.6699 176.3212 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 0.01 0.00 -0.01 0.00 0.00 0.00 2 6 0.01 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 3 6 0.01 -0.05 0.00 0.01 -0.05 0.00 0.00 -0.02 0.00 4 6 -0.01 -0.05 0.00 0.01 0.05 0.00 0.00 -0.02 0.00 5 1 0.08 -0.07 -0.09 -0.07 0.06 0.08 0.04 -0.03 -0.04 6 1 -0.08 -0.07 0.09 -0.07 -0.07 0.09 -0.04 -0.03 0.04 7 1 -0.10 0.62 -0.05 -0.11 0.65 -0.06 -0.04 0.23 -0.02 8 1 0.10 0.63 0.05 -0.10 -0.64 -0.06 0.04 0.23 0.02 9 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 10 1 0.09 0.03 -0.03 -0.09 -0.03 0.03 0.02 0.01 -0.01 11 1 -0.06 0.03 -0.06 0.05 -0.02 0.05 -0.01 0.00 -0.01 12 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 13 1 0.06 0.03 0.06 0.05 0.02 0.05 0.01 0.00 0.01 14 1 -0.09 0.03 0.03 -0.09 0.03 0.03 -0.02 0.01 0.01 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.01 -0.01 0.00 0.01 -0.01 -0.01 -0.04 0.03 21 1 -0.06 -0.16 0.17 -0.05 -0.13 0.13 0.17 0.43 -0.46 22 6 0.00 0.01 0.01 0.00 -0.01 -0.01 0.01 -0.04 -0.03 23 1 0.06 -0.16 -0.17 -0.05 0.12 0.13 -0.18 0.44 0.47 61 62 63 A A A Frequencies -- 2752.6235 2759.1062 2770.1334 Red. masses -- 1.0806 1.0699 1.0777 Frc consts -- 4.8238 4.7988 4.8727 IR Inten -- 80.5763 75.1755 144.5042 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 0.03 -0.03 -0.03 0.03 -0.02 -0.04 2 6 -0.01 0.00 0.01 -0.03 -0.03 0.03 0.03 0.02 -0.04 3 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 4 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 5 1 0.10 -0.09 -0.12 -0.38 0.34 0.46 -0.37 0.34 0.44 6 1 0.10 0.09 -0.12 0.38 0.34 -0.46 -0.37 -0.34 0.44 7 1 0.02 -0.15 0.01 -0.03 0.15 -0.01 0.03 -0.16 0.01 8 1 0.02 0.15 0.01 0.03 0.15 0.01 0.03 0.16 0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.02 0.01 -0.01 0.01 0.00 0.00 0.03 0.01 -0.01 11 1 -0.01 0.01 -0.01 0.00 0.00 0.00 -0.02 0.01 -0.02 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.01 -0.01 -0.01 0.00 0.00 0.00 -0.02 -0.01 -0.02 14 1 0.02 -0.01 -0.01 -0.01 0.00 0.00 0.03 -0.01 -0.01 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.02 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 17 1 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 -0.01 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.01 0.04 -0.04 0.00 0.00 0.00 0.00 0.01 -0.01 21 1 -0.17 -0.44 0.47 0.00 0.01 -0.01 -0.04 -0.09 0.10 22 6 0.01 -0.04 -0.04 0.00 0.00 0.00 0.00 -0.01 -0.01 23 1 -0.17 0.44 0.46 0.00 0.01 0.01 -0.04 0.09 0.10 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 949.851511643.957441763.84597 X 0.99984 0.00000 -0.01798 Y 0.00000 1.00000 -0.00008 Z 0.01798 0.00008 0.99984 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09119 0.05269 0.04911 Rotational constants (GHZ): 1.90002 1.09780 1.02319 1 imaginary frequencies ignored. Zero-point vibrational energy 469170.3 (Joules/Mol) 112.13439 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 130.56 160.83 239.54 299.04 308.61 (Kelvin) 326.32 371.84 514.82 651.08 745.08 803.09 822.75 1001.85 1108.61 1110.80 1140.15 1193.39 1235.77 1238.26 1342.82 1360.88 1378.18 1407.45 1419.96 1440.22 1450.64 1481.59 1503.69 1515.00 1537.59 1563.01 1595.37 1643.92 1645.33 1681.37 1688.52 1711.70 1715.28 1728.48 1829.87 1844.60 1848.50 1852.68 1872.77 1877.64 1937.65 1992.37 2077.34 2229.20 2299.63 3814.28 3822.89 3846.17 3880.60 3931.67 3933.49 3938.40 3944.33 3953.06 3960.41 3969.73 3985.60 Zero-point correction= 0.178698 (Hartree/Particle) Thermal correction to Energy= 0.188135 Thermal correction to Enthalpy= 0.189079 Thermal correction to Gibbs Free Energy= 0.144336 Sum of electronic and zero-point Energies= 0.173265 Sum of electronic and thermal Energies= 0.182702 Sum of electronic and thermal Enthalpies= 0.183646 Sum of electronic and thermal Free Energies= 0.138903 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 118.056 37.563 94.170 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.400 Vibrational 116.279 31.602 23.802 Vibration 1 0.602 1.956 3.644 Vibration 2 0.607 1.940 3.238 Vibration 3 0.624 1.884 2.475 Vibration 4 0.641 1.829 2.063 Vibration 5 0.644 1.819 2.005 Vibration 6 0.650 1.800 1.904 Vibration 7 0.667 1.748 1.672 Vibration 8 0.733 1.559 1.132 Vibration 9 0.811 1.355 0.788 Vibration 10 0.873 1.210 0.615 Vibration 11 0.914 1.122 0.527 Vibration 12 0.928 1.092 0.501 Q Log10(Q) Ln(Q) Total Bot 0.407534D-66 -66.389837 -152.868248 Total V=0 0.638473D+16 15.805142 36.392685 Vib (Bot) 0.930538D-80 -80.031266 -184.278800 Vib (Bot) 1 0.226551D+01 0.355166 0.817800 Vib (Bot) 2 0.183150D+01 0.262807 0.605136 Vib (Bot) 3 0.121184D+01 0.083445 0.192140 Vib (Bot) 4 0.956443D+00 -0.019341 -0.044534 Vib (Bot) 5 0.924283D+00 -0.034195 -0.078737 Vib (Bot) 6 0.869608D+00 -0.060676 -0.139712 Vib (Bot) 7 0.752113D+00 -0.123717 -0.284869 Vib (Bot) 8 0.512992D+00 -0.289889 -0.667495 Vib (Bot) 9 0.378179D+00 -0.422302 -0.972387 Vib (Bot) 10 0.312306D+00 -0.505419 -1.163770 Vib (Bot) 11 0.278940D+00 -0.554489 -1.276757 Vib (Bot) 12 0.268652D+00 -0.570809 -1.314337 Vib (V=0) 0.145785D+03 2.163713 4.982133 Vib (V=0) 1 0.282003D+01 0.450254 1.036747 Vib (V=0) 2 0.239853D+01 0.379944 0.874854 Vib (V=0) 3 0.181094D+01 0.257903 0.593844 Vib (V=0) 4 0.157925D+01 0.198451 0.456951 Vib (V=0) 5 0.155086D+01 0.190571 0.438807 Vib (V=0) 6 0.150310D+01 0.176989 0.407533 Vib (V=0) 7 0.140315D+01 0.147103 0.338717 Vib (V=0) 8 0.121635D+01 0.085059 0.195857 Vib (V=0) 9 0.112691D+01 0.051890 0.119482 Vib (V=0) 10 0.108952D+01 0.037236 0.085738 Vib (V=0) 11 0.107254D+01 0.030416 0.070034 Vib (V=0) 12 0.106760D+01 0.028410 0.065417 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.594087D+06 5.773850 13.294781 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006738 -0.000002947 0.000004847 2 6 0.000008358 -0.000007052 -0.000007528 3 6 -0.000020800 0.000008023 -0.000007271 4 6 0.000016911 0.000006125 0.000004661 5 1 -0.000000550 -0.000000276 -0.000000135 6 1 0.000000463 -0.000000462 0.000000350 7 1 0.000009802 0.000007145 0.000007748 8 1 -0.000011225 0.000007164 -0.000008790 9 6 -0.000000665 0.000000531 0.000000094 10 1 -0.000000249 -0.000000266 -0.000000496 11 1 0.000000227 0.000000010 0.000000310 12 6 -0.000000858 0.000000329 0.000001929 13 1 -0.000000191 -0.000000408 -0.000000024 14 1 -0.000000199 0.000000273 0.000000123 15 6 0.000000071 -0.000000129 0.000000559 16 1 -0.000000120 -0.000000133 0.000000034 17 1 -0.000000080 0.000000162 -0.000000022 18 8 -0.000007472 0.000000745 0.000004562 19 8 0.000008130 0.000000495 -0.000003722 20 6 0.000012889 -0.000012589 0.000004961 21 1 0.000004569 0.000004206 -0.000002014 22 6 -0.000010849 -0.000012567 -0.000004230 23 1 -0.000001421 0.000001622 0.000004055 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020800 RMS 0.000005998 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000010436 RMS 0.000002604 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 --- -0.10269 0.00111 0.00314 0.00405 0.00433 Eigenvalues --- 0.01076 0.01200 0.01350 0.01697 0.01960 Eigenvalues --- 0.02263 0.02326 0.02532 0.02977 0.03053 Eigenvalues --- 0.03087 0.03188 0.03375 0.03748 0.04121 Eigenvalues --- 0.04634 0.04652 0.05649 0.05776 0.06105 Eigenvalues --- 0.06637 0.06664 0.07052 0.07122 0.07697 Eigenvalues --- 0.08434 0.08552 0.08919 0.09478 0.10337 Eigenvalues --- 0.10372 0.10505 0.11633 0.14424 0.20567 Eigenvalues --- 0.23707 0.24238 0.24518 0.25061 0.25145 Eigenvalues --- 0.25168 0.26334 0.26395 0.26709 0.26794 Eigenvalues --- 0.26946 0.27615 0.28478 0.31288 0.32234 Eigenvalues --- 0.32740 0.34505 0.34934 0.37306 0.42364 Eigenvalues --- 0.48550 0.51013 0.58431 Eigenvectors required to have negative eigenvalues: R11 R8 R24 R1 R2 1 0.59044 0.59033 -0.16531 0.16216 -0.14699 R4 D79 D81 D73 D69 1 -0.14696 0.13419 -0.13417 -0.10742 0.10740 Angle between quadratic step and forces= 52.85 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00010062 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65758 0.00000 0.00000 0.00000 0.00000 2.65757 R2 2.62800 -0.00001 0.00000 -0.00002 -0.00002 2.62797 R3 2.05101 0.00000 0.00000 0.00000 0.00000 2.05101 R4 2.62795 0.00001 0.00000 0.00002 0.00002 2.62797 R5 2.05101 0.00000 0.00000 0.00000 0.00000 2.05101 R6 2.05899 0.00001 0.00000 0.00002 0.00002 2.05901 R7 2.84862 0.00000 0.00000 0.00001 0.00001 2.84863 R8 4.05247 0.00000 0.00000 0.00002 0.00002 4.05249 R9 2.05902 0.00000 0.00000 -0.00001 -0.00001 2.05901 R10 2.84864 0.00000 0.00000 0.00000 0.00000 2.84863 R11 4.05252 -0.00001 0.00000 -0.00003 -0.00003 4.05249 R12 2.09494 0.00000 0.00000 0.00000 0.00000 2.09494 R13 2.09784 0.00000 0.00000 0.00000 0.00000 2.09784 R14 2.91200 0.00000 0.00000 0.00000 0.00000 2.91200 R15 2.09784 0.00000 0.00000 0.00000 0.00000 2.09784 R16 2.09494 0.00000 0.00000 0.00000 0.00000 2.09494 R17 2.07528 0.00000 0.00000 0.00000 0.00000 2.07528 R18 2.07410 0.00000 0.00000 0.00000 0.00000 2.07410 R19 2.74459 0.00000 0.00000 0.00000 0.00000 2.74458 R20 2.74458 0.00000 0.00000 0.00001 0.00001 2.74458 R21 2.66898 0.00001 0.00000 0.00003 0.00003 2.66901 R22 2.66904 -0.00001 0.00000 -0.00003 -0.00003 2.66901 R23 2.02846 0.00001 0.00000 0.00002 0.00002 2.02848 R24 2.64725 0.00000 0.00000 -0.00001 -0.00001 2.64724 R25 2.02850 0.00000 0.00000 -0.00002 -0.00002 2.02848 A1 2.05850 0.00000 0.00000 -0.00001 -0.00001 2.05849 A2 2.09698 0.00000 0.00000 0.00000 0.00000 2.09698 A3 2.11454 0.00000 0.00000 0.00000 0.00000 2.11454 A4 2.05848 0.00000 0.00000 0.00001 0.00001 2.05849 A5 2.09699 0.00000 0.00000 0.00000 0.00000 2.09698 A6 2.11455 0.00000 0.00000 0.00000 0.00000 2.11454 A7 2.10639 0.00000 0.00000 -0.00003 -0.00003 2.10636 A8 2.09766 0.00000 0.00000 -0.00001 -0.00001 2.09765 A9 1.66902 0.00000 0.00000 0.00000 0.00000 1.66902 A10 2.00372 0.00000 0.00000 -0.00004 -0.00004 2.00368 A11 1.71063 0.00001 0.00000 0.00027 0.00027 1.71090 A12 1.69719 0.00000 0.00000 -0.00008 -0.00008 1.69711 A13 2.10633 0.00000 0.00000 0.00003 0.00003 2.10636 A14 2.09764 0.00000 0.00000 0.00001 0.00001 2.09765 A15 1.66901 0.00000 0.00000 0.00001 0.00001 1.66902 A16 2.00363 0.00000 0.00000 0.00005 0.00005 2.00368 A17 1.71120 -0.00001 0.00000 -0.00029 -0.00029 1.71090 A18 1.69705 0.00000 0.00000 0.00006 0.00006 1.69711 A19 1.91820 0.00000 0.00000 0.00000 0.00000 1.91820 A20 1.88375 0.00000 0.00000 0.00000 0.00000 1.88375 A21 1.96886 0.00000 0.00000 0.00000 0.00000 1.96886 A22 1.84594 0.00000 0.00000 0.00000 0.00000 1.84595 A23 1.93015 0.00000 0.00000 0.00000 0.00000 1.93016 A24 1.91228 0.00000 0.00000 0.00000 0.00000 1.91228 A25 1.96886 0.00000 0.00000 0.00000 0.00000 1.96886 A26 1.88375 0.00000 0.00000 0.00000 0.00000 1.88375 A27 1.91820 0.00000 0.00000 0.00000 0.00000 1.91820 A28 1.91229 0.00000 0.00000 -0.00001 -0.00001 1.91228 A29 1.93015 0.00000 0.00000 0.00001 0.00001 1.93016 A30 1.84595 0.00000 0.00000 0.00000 0.00000 1.84595 A31 2.02283 0.00000 0.00000 0.00000 0.00000 2.02283 A32 1.88855 0.00000 0.00000 0.00000 0.00000 1.88855 A33 1.88855 0.00000 0.00000 0.00000 0.00000 1.88855 A34 1.89787 0.00000 0.00000 0.00001 0.00001 1.89787 A35 1.89788 0.00000 0.00000 0.00000 0.00000 1.89787 A36 1.86179 0.00000 0.00000 0.00000 0.00000 1.86179 A37 1.87452 0.00000 0.00000 0.00000 0.00000 1.87452 A38 1.87453 0.00000 0.00000 0.00000 0.00000 1.87452 A39 1.79122 0.00000 0.00000 0.00003 0.00003 1.79125 A40 1.53303 0.00000 0.00000 -0.00013 -0.00013 1.53290 A41 1.88079 0.00001 0.00000 0.00011 0.00011 1.88089 A42 1.94096 0.00000 0.00000 0.00000 0.00000 1.94096 A43 1.90601 0.00000 0.00000 -0.00002 -0.00002 1.90598 A44 2.30116 0.00000 0.00000 0.00002 0.00002 2.30118 A45 1.79129 0.00000 0.00000 -0.00004 -0.00004 1.79125 A46 1.88099 -0.00001 0.00000 -0.00010 -0.00010 1.88089 A47 1.53284 0.00000 0.00000 0.00006 0.00006 1.53290 A48 1.90596 0.00000 0.00000 0.00003 0.00003 1.90598 A49 1.94095 0.00000 0.00000 0.00000 0.00000 1.94096 A50 2.30116 0.00000 0.00000 0.00002 0.00002 2.30118 D1 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 D2 -2.96992 0.00000 0.00000 -0.00006 -0.00006 -2.96997 D3 2.97003 0.00000 0.00000 -0.00006 -0.00006 2.96997 D4 0.00006 0.00000 0.00000 -0.00006 -0.00006 0.00000 D5 2.95451 0.00000 0.00000 -0.00024 -0.00024 2.95427 D6 -0.61604 0.00000 0.00000 0.00002 0.00002 -0.61602 D7 1.15988 0.00000 0.00000 0.00010 0.00010 1.15998 D8 -0.01365 0.00000 0.00000 -0.00023 -0.00023 -0.01389 D9 2.69898 0.00000 0.00000 0.00003 0.00003 2.69900 D10 -1.80829 0.00000 0.00000 0.00010 0.00010 -1.80818 D11 -2.95406 0.00000 0.00000 -0.00021 -0.00021 -2.95427 D12 0.61601 0.00000 0.00000 0.00001 0.00001 0.61602 D13 -1.16008 0.00000 0.00000 0.00011 0.00011 -1.15998 D14 0.01409 0.00000 0.00000 -0.00020 -0.00020 0.01389 D15 -2.69902 0.00000 0.00000 0.00002 0.00002 -2.69900 D16 1.80807 0.00000 0.00000 0.00011 0.00011 1.80818 D17 -0.58688 0.00000 0.00000 0.00005 0.00005 -0.58683 D18 1.52833 0.00000 0.00000 0.00005 0.00005 1.52837 D19 -2.74966 0.00000 0.00000 0.00005 0.00005 -2.74961 D20 2.95928 0.00000 0.00000 0.00026 0.00026 2.95954 D21 -1.20870 0.00000 0.00000 0.00026 0.00026 -1.20844 D22 0.79650 0.00000 0.00000 0.00026 0.00026 0.79676 D23 1.17332 0.00000 0.00000 0.00000 0.00000 1.17332 D24 -2.99465 0.00000 0.00000 0.00000 0.00000 -2.99466 D25 -0.98945 0.00000 0.00000 0.00000 0.00000 -0.98945 D26 3.02761 0.00000 0.00000 -0.00009 -0.00009 3.02752 D27 -1.31379 0.00000 0.00000 -0.00012 -0.00012 -1.31391 D28 1.01701 0.00000 0.00000 -0.00013 -0.00013 1.01688 D29 -1.12411 0.00000 0.00000 -0.00007 -0.00007 -1.12418 D30 0.81767 0.00000 0.00000 -0.00010 -0.00010 0.81757 D31 -3.13472 0.00000 0.00000 -0.00010 -0.00010 -3.13482 D32 0.90781 0.00000 0.00000 -0.00007 -0.00007 0.90774 D33 2.84959 0.00000 0.00000 -0.00010 -0.00010 2.84949 D34 -1.10280 0.00000 0.00000 -0.00010 -0.00010 -1.10290 D35 2.74956 0.00000 0.00000 0.00004 0.00004 2.74961 D36 -1.52842 0.00000 0.00000 0.00004 0.00004 -1.52837 D37 0.58679 0.00000 0.00000 0.00004 0.00004 0.58683 D38 -0.79705 0.00000 0.00000 0.00029 0.00029 -0.79676 D39 1.20816 0.00000 0.00000 0.00029 0.00029 1.20844 D40 -2.95982 0.00000 0.00000 0.00029 0.00029 -2.95954 D41 0.98946 0.00000 0.00000 -0.00001 -0.00001 0.98945 D42 2.99466 0.00000 0.00000 0.00000 0.00000 2.99466 D43 -1.17332 0.00000 0.00000 0.00000 0.00000 -1.17332 D44 -3.02744 0.00000 0.00000 -0.00009 -0.00009 -3.02752 D45 -1.01677 0.00000 0.00000 -0.00012 -0.00012 -1.01688 D46 1.31401 0.00000 0.00000 -0.00010 -0.00010 1.31391 D47 1.12424 0.00000 0.00000 -0.00006 -0.00006 1.12418 D48 3.13491 0.00000 0.00000 -0.00009 -0.00009 3.13482 D49 -0.81750 0.00000 0.00000 -0.00008 -0.00008 -0.81757 D50 -0.90768 0.00000 0.00000 -0.00006 -0.00006 -0.90774 D51 1.10299 0.00000 0.00000 -0.00009 -0.00009 1.10290 D52 -2.84942 0.00000 0.00000 -0.00008 -0.00008 -2.84949 D53 0.00006 0.00000 0.00000 -0.00006 -0.00006 0.00000 D54 -2.09885 0.00000 0.00000 -0.00006 -0.00006 -2.09891 D55 2.15623 0.00000 0.00000 -0.00006 -0.00006 2.15617 D56 -2.15611 0.00000 0.00000 -0.00006 -0.00006 -2.15617 D57 2.02817 0.00000 0.00000 -0.00006 -0.00006 2.02810 D58 0.00006 0.00000 0.00000 -0.00006 -0.00006 0.00000 D59 2.09898 0.00000 0.00000 -0.00006 -0.00006 2.09891 D60 0.00007 0.00000 0.00000 -0.00007 -0.00007 0.00000 D61 -2.02804 0.00000 0.00000 -0.00007 -0.00007 -2.02810 D62 -2.08565 0.00000 0.00000 -0.00001 -0.00001 -2.08566 D63 1.98681 0.00000 0.00000 -0.00001 -0.00001 1.98680 D64 -0.05721 0.00000 0.00000 -0.00001 -0.00001 -0.05722 D65 2.08568 0.00000 0.00000 -0.00002 -0.00002 2.08566 D66 -1.98677 0.00000 0.00000 -0.00003 -0.00003 -1.98680 D67 0.05724 0.00000 0.00000 -0.00002 -0.00002 0.05722 D68 -1.95612 0.00000 0.00000 -0.00009 -0.00009 -1.95621 D69 2.71081 0.00000 0.00000 0.00004 0.00004 2.71085 D70 0.03613 0.00000 0.00000 0.00004 0.00004 0.03617 D71 1.95629 0.00000 0.00000 -0.00008 -0.00008 1.95621 D72 -0.03622 0.00000 0.00000 0.00005 0.00005 -0.03617 D73 -2.71082 0.00000 0.00000 -0.00003 -0.00003 -2.71085 D74 -0.00011 0.00000 0.00000 0.00011 0.00011 0.00000 D75 1.93344 0.00000 0.00000 0.00003 0.00003 1.93347 D76 -1.80666 0.00000 0.00000 0.00012 0.00012 -1.80654 D77 -1.93350 0.00000 0.00000 0.00003 0.00003 -1.93347 D78 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 D79 2.54313 0.00000 0.00000 0.00004 0.00004 2.54318 D80 1.80650 0.00000 0.00000 0.00004 0.00004 1.80654 D81 -2.54313 0.00000 0.00000 -0.00004 -0.00004 -2.54318 D82 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000567 0.001800 YES RMS Displacement 0.000101 0.001200 YES Predicted change in Energy=-1.080035D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4063 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3907 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0853 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3907 -DE/DX = 0.0 ! ! R5 R(2,6) 1.0853 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0896 -DE/DX = 0.0 ! ! R7 R(3,12) 1.5074 -DE/DX = 0.0 ! ! R8 R(3,20) 2.1445 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0896 -DE/DX = 0.0 ! ! R10 R(4,9) 1.5074 -DE/DX = 0.0 ! ! R11 R(4,22) 2.1445 -DE/DX = 0.0 ! ! R12 R(9,10) 1.1086 -DE/DX = 0.0 ! ! R13 R(9,11) 1.1101 -DE/DX = 0.0 ! ! R14 R(9,12) 1.541 -DE/DX = 0.0 ! ! R15 R(12,13) 1.1101 -DE/DX = 0.0 ! ! R16 R(12,14) 1.1086 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0982 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0976 -DE/DX = 0.0 ! ! R19 R(15,18) 1.4524 -DE/DX = 0.0 ! ! R20 R(15,19) 1.4524 -DE/DX = 0.0 ! ! R21 R(18,20) 1.4124 -DE/DX = 0.0 ! ! R22 R(19,22) 1.4124 -DE/DX = 0.0 ! ! R23 R(20,21) 1.0734 -DE/DX = 0.0 ! ! R24 R(20,22) 1.4009 -DE/DX = 0.0 ! ! R25 R(22,23) 1.0734 -DE/DX = 0.0 ! ! A1 A(2,1,4) 117.9433 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.1482 -DE/DX = 0.0 ! ! A3 A(4,1,5) 121.1542 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.9424 -DE/DX = 0.0 ! ! A5 A(1,2,6) 120.1485 -DE/DX = 0.0 ! ! A6 A(3,2,6) 121.1546 -DE/DX = 0.0 ! ! A7 A(2,3,7) 120.6874 -DE/DX = 0.0 ! ! A8 A(2,3,12) 120.1871 -DE/DX = 0.0 ! ! A9 A(2,3,20) 95.6276 -DE/DX = 0.0 ! ! A10 A(7,3,12) 114.8046 -DE/DX = 0.0 ! ! A11 A(7,3,20) 98.0118 -DE/DX = 0.0 ! ! A12 A(12,3,20) 97.2418 -DE/DX = 0.0 ! ! A13 A(1,4,8) 120.6837 -DE/DX = 0.0 ! ! A14 A(1,4,9) 120.1858 -DE/DX = 0.0 ! ! A15 A(1,4,22) 95.6272 -DE/DX = 0.0 ! ! A16 A(8,4,9) 114.7998 -DE/DX = 0.0 ! ! A17 A(8,4,22) 98.0443 -DE/DX = 0.0 ! ! A18 A(9,4,22) 97.2338 -DE/DX = 0.0 ! ! A19 A(4,9,10) 109.9047 -DE/DX = 0.0 ! ! A20 A(4,9,11) 107.9312 -DE/DX = 0.0 ! ! A21 A(4,9,12) 112.8076 -DE/DX = 0.0 ! ! A22 A(10,9,11) 105.7649 -DE/DX = 0.0 ! ! A23 A(10,9,12) 110.5897 -DE/DX = 0.0 ! ! A24 A(11,9,12) 109.5656 -DE/DX = 0.0 ! ! A25 A(3,12,9) 112.8074 -DE/DX = 0.0 ! ! A26 A(3,12,13) 107.9308 -DE/DX = 0.0 ! ! A27 A(3,12,14) 109.9049 -DE/DX = 0.0 ! ! A28 A(9,12,13) 109.5661 -DE/DX = 0.0 ! ! A29 A(9,12,14) 110.5895 -DE/DX = 0.0 ! ! A30 A(13,12,14) 105.7649 -DE/DX = 0.0 ! ! A31 A(16,15,17) 115.8998 -DE/DX = 0.0 ! ! A32 A(16,15,18) 108.2059 -DE/DX = 0.0 ! ! A33 A(16,15,19) 108.2058 -DE/DX = 0.0 ! ! A34 A(17,15,18) 108.7398 -DE/DX = 0.0 ! ! A35 A(17,15,19) 108.7404 -DE/DX = 0.0 ! ! A36 A(18,15,19) 106.6728 -DE/DX = 0.0 ! ! A37 A(15,18,20) 107.4021 -DE/DX = 0.0 ! ! A38 A(15,19,22) 107.4024 -DE/DX = 0.0 ! ! A39 A(3,20,18) 102.6293 -DE/DX = 0.0 ! ! A40 A(3,20,21) 87.8359 -DE/DX = 0.0 ! ! A41 A(3,20,22) 107.761 -DE/DX = 0.0 ! ! A42 A(18,20,21) 111.2087 -DE/DX = 0.0 ! ! A43 A(18,20,22) 109.2061 -DE/DX = 0.0 ! ! A44 A(21,20,22) 131.8465 -DE/DX = 0.0 ! ! A45 A(4,22,19) 102.6334 -DE/DX = 0.0 ! ! A46 A(4,22,20) 107.773 -DE/DX = 0.0 ! ! A47 A(4,22,23) 87.8252 -DE/DX = 0.0 ! ! A48 A(19,22,20) 109.2034 -DE/DX = 0.0 ! ! A49 A(19,22,23) 111.2085 -DE/DX = 0.0 ! ! A50 A(20,22,23) 131.8466 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) 0.0029 -DE/DX = 0.0 ! ! D2 D(4,1,2,6) -170.1637 -DE/DX = 0.0 ! ! D3 D(5,1,2,3) 170.1703 -DE/DX = 0.0 ! ! D4 D(5,1,2,6) 0.0037 -DE/DX = 0.0 ! ! D5 D(2,1,4,8) 169.2812 -DE/DX = 0.0 ! ! D6 D(2,1,4,9) -35.2965 -DE/DX = 0.0 ! ! D7 D(2,1,4,22) 66.4562 -DE/DX = 0.0 ! ! D8 D(5,1,4,8) -0.7823 -DE/DX = 0.0 ! ! D9 D(5,1,4,9) 154.64 -DE/DX = 0.0 ! ! D10 D(5,1,4,22) -103.6073 -DE/DX = 0.0 ! ! D11 D(1,2,3,7) -169.2554 -DE/DX = 0.0 ! ! D12 D(1,2,3,12) 35.2948 -DE/DX = 0.0 ! ! D13 D(1,2,3,20) -66.4679 -DE/DX = 0.0 ! ! D14 D(6,2,3,7) 0.8074 -DE/DX = 0.0 ! ! D15 D(6,2,3,12) -154.6425 -DE/DX = 0.0 ! ! D16 D(6,2,3,20) 103.5948 -DE/DX = 0.0 ! ! D17 D(2,3,12,9) -33.6259 -DE/DX = 0.0 ! ! D18 D(2,3,12,13) 87.5667 -DE/DX = 0.0 ! ! D19 D(2,3,12,14) -157.5436 -DE/DX = 0.0 ! ! D20 D(7,3,12,9) 169.554 -DE/DX = 0.0 ! ! D21 D(7,3,12,13) -69.2533 -DE/DX = 0.0 ! ! D22 D(7,3,12,14) 45.6363 -DE/DX = 0.0 ! ! D23 D(20,3,12,9) 67.2263 -DE/DX = 0.0 ! ! D24 D(20,3,12,13) -171.581 -DE/DX = 0.0 ! ! D25 D(20,3,12,14) -56.6914 -DE/DX = 0.0 ! ! D26 D(2,3,20,18) 173.4696 -DE/DX = 0.0 ! ! D27 D(2,3,20,21) -75.2746 -DE/DX = 0.0 ! ! D28 D(2,3,20,22) 58.2703 -DE/DX = 0.0 ! ! D29 D(7,3,20,18) -64.4067 -DE/DX = 0.0 ! ! D30 D(7,3,20,21) 46.8492 -DE/DX = 0.0 ! ! D31 D(7,3,20,22) -179.606 -DE/DX = 0.0 ! ! D32 D(12,3,20,18) 52.0135 -DE/DX = 0.0 ! ! D33 D(12,3,20,21) 163.2694 -DE/DX = 0.0 ! ! D34 D(12,3,20,22) -63.1857 -DE/DX = 0.0 ! ! D35 D(1,4,9,10) 157.5384 -DE/DX = 0.0 ! ! D36 D(1,4,9,11) -87.572 -DE/DX = 0.0 ! ! D37 D(1,4,9,12) 33.6204 -DE/DX = 0.0 ! ! D38 D(8,4,9,10) -45.6674 -DE/DX = 0.0 ! ! D39 D(8,4,9,11) 69.2222 -DE/DX = 0.0 ! ! D40 D(8,4,9,12) -169.5854 -DE/DX = 0.0 ! ! D41 D(22,4,9,10) 56.6919 -DE/DX = 0.0 ! ! D42 D(22,4,9,11) 171.5815 -DE/DX = 0.0 ! ! D43 D(22,4,9,12) -67.2261 -DE/DX = 0.0 ! ! D44 D(1,4,22,19) -173.4593 -DE/DX = 0.0 ! ! D45 D(1,4,22,20) -58.2564 -DE/DX = 0.0 ! ! D46 D(1,4,22,23) 75.2873 -DE/DX = 0.0 ! ! D47 D(8,4,22,19) 64.4143 -DE/DX = 0.0 ! ! D48 D(8,4,22,20) 179.6171 -DE/DX = 0.0 ! ! D49 D(8,4,22,23) -46.8392 -DE/DX = 0.0 ! ! D50 D(9,4,22,19) -52.0061 -DE/DX = 0.0 ! ! D51 D(9,4,22,20) 63.1967 -DE/DX = 0.0 ! ! D52 D(9,4,22,23) -163.2596 -DE/DX = 0.0 ! ! D53 D(4,9,12,3) 0.0036 -DE/DX = 0.0 ! ! D54 D(4,9,12,13) -120.2552 -DE/DX = 0.0 ! ! D55 D(4,9,12,14) 123.5431 -DE/DX = 0.0 ! ! D56 D(10,9,12,3) -123.5359 -DE/DX = 0.0 ! ! D57 D(10,9,12,13) 116.2053 -DE/DX = 0.0 ! ! D58 D(10,9,12,14) 0.0036 -DE/DX = 0.0 ! ! D59 D(11,9,12,3) 120.2626 -DE/DX = 0.0 ! ! D60 D(11,9,12,13) 0.0038 -DE/DX = 0.0 ! ! D61 D(11,9,12,14) -116.198 -DE/DX = 0.0 ! ! D62 D(16,15,18,20) -119.499 -DE/DX = 0.0 ! ! D63 D(17,15,18,20) 113.8358 -DE/DX = 0.0 ! ! D64 D(19,15,18,20) -3.2781 -DE/DX = 0.0 ! ! D65 D(16,15,19,22) 119.5008 -DE/DX = 0.0 ! ! D66 D(17,15,19,22) -113.8336 -DE/DX = 0.0 ! ! D67 D(18,15,19,22) 3.2799 -DE/DX = 0.0 ! ! D68 D(15,18,20,3) -112.0774 -DE/DX = 0.0 ! ! D69 D(15,18,20,21) 155.3183 -DE/DX = 0.0 ! ! D70 D(15,18,20,22) 2.0703 -DE/DX = 0.0 ! ! D71 D(15,19,22,4) 112.0872 -DE/DX = 0.0 ! ! D72 D(15,19,22,20) -2.075 -DE/DX = 0.0 ! ! D73 D(15,19,22,23) -155.3187 -DE/DX = 0.0 ! ! D74 D(3,20,22,4) -0.0065 -DE/DX = 0.0 ! ! D75 D(3,20,22,19) 110.778 -DE/DX = 0.0 ! ! D76 D(3,20,22,23) -103.5142 -DE/DX = 0.0 ! ! D77 D(18,20,22,4) -110.7816 -DE/DX = 0.0 ! ! D78 D(18,20,22,19) 0.003 -DE/DX = 0.0 ! ! D79 D(18,20,22,23) 145.7108 -DE/DX = 0.0 ! ! D80 D(21,20,22,4) 103.5047 -DE/DX = 0.0 ! ! D81 D(21,20,22,19) -145.7108 -DE/DX = 0.0 ! ! 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EMILY DICKINSON POEMS NO. CLXXV Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 06 16:57:06 2017.