Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6488. 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 07-Feb-2018 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 2\pth115-ex2 -exo-prod-b3lyp.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=calcfc freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultra fine ---------------------------------------------------------------------- 1/10=4,14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/10=4,14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.60991 0.88235 0. C -1.60991 2.22361 0. C -1.48688 2.85527 -1.37091 C -0.17034 2.32618 -2.00617 C -0.17034 0.77979 -2.00617 C -1.48687 0.25069 -1.37092 H -1.6875 0.24323 0.86481 H -1.68751 2.86273 0.86481 H -1.50404 3.96128 -1.3251 H 0.69088 2.7088 -1.43027 H 0.69088 0.39716 -1.43028 H -1.50403 -0.85532 -1.32511 H -0.05436 0.38766 -3.03011 H -0.05435 2.71831 -3.0301 C -4.53677 1.55298 -1.1345 C -2.63859 0.77357 -2.27227 C -2.63859 2.33239 -2.27226 H -4.31859 1.55298 -0.05726 H -2.61639 0.31975 -3.28064 H -2.61639 2.78621 -3.28063 H -5.59957 1.55298 -1.41107 O -3.93362 2.70509 -1.75261 O -3.93362 0.40087 -1.75261 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3413 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5144 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0781 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.5144 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0781 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.5546 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.1071 calculate D2E/DX2 analytically ! ! R8 R(3,17) 1.5532 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5464 calculate D2E/DX2 analytically ! ! R10 R(4,10) 1.1044 calculate D2E/DX2 analytically ! ! R11 R(4,14) 1.1026 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.5546 calculate D2E/DX2 analytically ! ! R13 R(5,11) 1.1044 calculate D2E/DX2 analytically ! ! R14 R(5,13) 1.1026 calculate D2E/DX2 analytically ! ! R15 R(6,12) 1.1071 calculate D2E/DX2 analytically ! ! R16 R(6,16) 1.5532 calculate D2E/DX2 analytically ! ! R17 R(15,18) 1.0991 calculate D2E/DX2 analytically ! ! R18 R(15,21) 1.0982 calculate D2E/DX2 analytically ! ! R19 R(15,22) 1.4399 calculate D2E/DX2 analytically ! ! R20 R(15,23) 1.4399 calculate D2E/DX2 analytically ! ! R21 R(16,17) 1.5588 calculate D2E/DX2 analytically ! ! R22 R(16,19) 1.106 calculate D2E/DX2 analytically ! ! R23 R(16,23) 1.4443 calculate D2E/DX2 analytically ! ! R24 R(17,20) 1.106 calculate D2E/DX2 analytically ! ! R25 R(17,22) 1.4443 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 114.6512 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 126.3559 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 118.9929 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 114.6511 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 126.3559 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 118.9929 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 107.2625 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 112.2081 calculate D2E/DX2 analytically ! ! A9 A(2,3,17) 108.946 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 111.7184 calculate D2E/DX2 analytically ! ! A11 A(4,3,17) 106.037 calculate D2E/DX2 analytically ! ! A12 A(9,3,17) 110.4167 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 109.8977 calculate D2E/DX2 analytically ! ! A14 A(3,4,10) 109.2317 calculate D2E/DX2 analytically ! ! A15 A(3,4,14) 110.3365 calculate D2E/DX2 analytically ! ! A16 A(5,4,10) 110.2699 calculate D2E/DX2 analytically ! ! A17 A(5,4,14) 110.8333 calculate D2E/DX2 analytically ! ! A18 A(10,4,14) 106.2013 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 109.8977 calculate D2E/DX2 analytically ! ! A20 A(4,5,11) 110.2699 calculate D2E/DX2 analytically ! ! A21 A(4,5,13) 110.8333 calculate D2E/DX2 analytically ! ! A22 A(6,5,11) 109.2317 calculate D2E/DX2 analytically ! ! A23 A(6,5,13) 110.3366 calculate D2E/DX2 analytically ! ! A24 A(11,5,13) 106.2013 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 107.2626 calculate D2E/DX2 analytically ! ! A26 A(1,6,12) 112.208 calculate D2E/DX2 analytically ! ! A27 A(1,6,16) 108.946 calculate D2E/DX2 analytically ! ! A28 A(5,6,12) 111.7183 calculate D2E/DX2 analytically ! ! A29 A(5,6,16) 106.0369 calculate D2E/DX2 analytically ! ! A30 A(12,6,16) 110.4169 calculate D2E/DX2 analytically ! ! A31 A(18,15,21) 116.0357 calculate D2E/DX2 analytically ! ! A32 A(18,15,22) 109.7303 calculate D2E/DX2 analytically ! ! A33 A(18,15,23) 109.7303 calculate D2E/DX2 analytically ! ! A34 A(21,15,22) 107.2943 calculate D2E/DX2 analytically ! ! A35 A(21,15,23) 107.2942 calculate D2E/DX2 analytically ! ! A36 A(22,15,23) 106.2893 calculate D2E/DX2 analytically ! ! A37 A(6,16,17) 109.6734 calculate D2E/DX2 analytically ! ! A38 A(6,16,19) 112.0915 calculate D2E/DX2 analytically ! ! A39 A(6,16,23) 111.667 calculate D2E/DX2 analytically ! ! A40 A(17,16,19) 114.2251 calculate D2E/DX2 analytically ! ! A41 A(17,16,23) 104.9542 calculate D2E/DX2 analytically ! ! A42 A(19,16,23) 103.8948 calculate D2E/DX2 analytically ! ! A43 A(3,17,16) 109.6733 calculate D2E/DX2 analytically ! ! A44 A(3,17,20) 112.0914 calculate D2E/DX2 analytically ! ! A45 A(3,17,22) 111.6669 calculate D2E/DX2 analytically ! ! A46 A(16,17,20) 114.2251 calculate D2E/DX2 analytically ! ! A47 A(16,17,22) 104.9544 calculate D2E/DX2 analytically ! ! A48 A(20,17,22) 103.8949 calculate D2E/DX2 analytically ! ! A49 A(15,22,17) 108.879 calculate D2E/DX2 analytically ! ! A50 A(15,23,16) 108.879 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.0002 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -179.999 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 179.9991 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.0002 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 57.6737 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) -179.2734 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,16) -56.69 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,5) -122.3255 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,12) 0.7273 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,16) 123.3107 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) -57.6736 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,9) 179.2735 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,17) 56.6903 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,4) 122.3254 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,9) -0.7276 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,17) -123.3108 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) 54.7623 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,10) -66.3344 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,14) 177.2777 calculate D2E/DX2 analytically ! ! D20 D(9,3,4,5) 178.117 calculate D2E/DX2 analytically ! ! D21 D(9,3,4,10) 57.0203 calculate D2E/DX2 analytically ! ! D22 D(9,3,4,14) -59.3676 calculate D2E/DX2 analytically ! ! D23 D(17,3,4,5) -61.5383 calculate D2E/DX2 analytically ! ! D24 D(17,3,4,10) 177.365 calculate D2E/DX2 analytically ! ! D25 D(17,3,4,14) 60.977 calculate D2E/DX2 analytically ! ! D26 D(2,3,17,16) -53.7685 calculate D2E/DX2 analytically ! ! D27 D(2,3,17,20) 178.2506 calculate D2E/DX2 analytically ! ! D28 D(2,3,17,22) 62.139 calculate D2E/DX2 analytically ! ! D29 D(4,3,17,16) 61.3901 calculate D2E/DX2 analytically ! ! D30 D(4,3,17,20) -66.5909 calculate D2E/DX2 analytically ! ! D31 D(4,3,17,22) 177.2975 calculate D2E/DX2 analytically ! ! D32 D(9,3,17,16) -177.423 calculate D2E/DX2 analytically ! ! D33 D(9,3,17,20) 54.5961 calculate D2E/DX2 analytically ! ! D34 D(9,3,17,22) -61.5155 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,6) -0.0002 calculate D2E/DX2 analytically ! ! D36 D(3,4,5,11) -120.4712 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,13) 122.2208 calculate D2E/DX2 analytically ! ! D38 D(10,4,5,6) 120.4707 calculate D2E/DX2 analytically ! ! D39 D(10,4,5,11) -0.0002 calculate D2E/DX2 analytically ! ! D40 D(10,4,5,13) -117.3083 calculate D2E/DX2 analytically ! ! D41 D(14,4,5,6) -122.2212 calculate D2E/DX2 analytically ! ! D42 D(14,4,5,11) 117.3078 calculate D2E/DX2 analytically ! ! D43 D(14,4,5,13) -0.0002 calculate D2E/DX2 analytically ! ! D44 D(4,5,6,1) -54.762 calculate D2E/DX2 analytically ! ! D45 D(4,5,6,12) -178.1166 calculate D2E/DX2 analytically ! ! D46 D(4,5,6,16) 61.5386 calculate D2E/DX2 analytically ! ! D47 D(11,5,6,1) 66.3346 calculate D2E/DX2 analytically ! ! D48 D(11,5,6,12) -57.02 calculate D2E/DX2 analytically ! ! D49 D(11,5,6,16) -177.3647 calculate D2E/DX2 analytically ! ! D50 D(13,5,6,1) -177.2774 calculate D2E/DX2 analytically ! ! D51 D(13,5,6,12) 59.3681 calculate D2E/DX2 analytically ! ! D52 D(13,5,6,16) -60.9767 calculate D2E/DX2 analytically ! ! D53 D(1,6,16,17) 53.7685 calculate D2E/DX2 analytically ! ! D54 D(1,6,16,19) -178.2505 calculate D2E/DX2 analytically ! ! D55 D(1,6,16,23) -62.1389 calculate D2E/DX2 analytically ! ! D56 D(5,6,16,17) -61.39 calculate D2E/DX2 analytically ! ! D57 D(5,6,16,19) 66.5909 calculate D2E/DX2 analytically ! ! D58 D(5,6,16,23) -177.2974 calculate D2E/DX2 analytically ! ! D59 D(12,6,16,17) 177.4231 calculate D2E/DX2 analytically ! ! D60 D(12,6,16,19) -54.596 calculate D2E/DX2 analytically ! ! D61 D(12,6,16,23) 61.5157 calculate D2E/DX2 analytically ! ! D62 D(18,15,22,17) 94.2121 calculate D2E/DX2 analytically ! ! D63 D(21,15,22,17) -138.9141 calculate D2E/DX2 analytically ! ! D64 D(23,15,22,17) -24.3722 calculate D2E/DX2 analytically ! ! D65 D(18,15,23,16) -94.2121 calculate D2E/DX2 analytically ! ! D66 D(21,15,23,16) 138.9142 calculate D2E/DX2 analytically ! ! D67 D(22,15,23,16) 24.3723 calculate D2E/DX2 analytically ! ! D68 D(6,16,17,3) -0.0001 calculate D2E/DX2 analytically ! ! D69 D(6,16,17,20) 126.7863 calculate D2E/DX2 analytically ! ! D70 D(6,16,17,22) -120.0886 calculate D2E/DX2 analytically ! ! D71 D(19,16,17,3) -126.7866 calculate D2E/DX2 analytically ! ! D72 D(19,16,17,20) -0.0002 calculate D2E/DX2 analytically ! ! D73 D(19,16,17,22) 113.1249 calculate D2E/DX2 analytically ! ! D74 D(23,16,17,3) 120.0885 calculate D2E/DX2 analytically ! ! D75 D(23,16,17,20) -113.1251 calculate D2E/DX2 analytically ! ! D76 D(23,16,17,22) 0.0 calculate D2E/DX2 analytically ! ! D77 D(6,16,23,15) 103.9107 calculate D2E/DX2 analytically ! ! D78 D(17,16,23,15) -14.8442 calculate D2E/DX2 analytically ! ! D79 D(19,16,23,15) -135.0814 calculate D2E/DX2 analytically ! ! D80 D(3,17,22,15) -103.9106 calculate D2E/DX2 analytically ! ! D81 D(16,17,22,15) 14.8442 calculate D2E/DX2 analytically ! ! D82 D(20,17,22,15) 135.0815 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.609907 0.882353 0.000000 2 6 0 -1.609911 2.223607 0.000002 3 6 0 -1.486878 2.855272 -1.370912 4 6 0 -0.170341 2.326181 -2.006170 5 6 0 -0.170340 0.779788 -2.006175 6 6 0 -1.486874 0.250692 -1.370915 7 1 0 -1.687504 0.243230 0.864805 8 1 0 -1.687509 2.862726 0.864808 9 1 0 -1.504041 3.961279 -1.325104 10 1 0 0.690880 2.708802 -1.430267 11 1 0 0.690884 0.397165 -1.430278 12 1 0 -1.504031 -0.855316 -1.325108 13 1 0 -0.054356 0.387663 -3.030109 14 1 0 -0.054354 2.718313 -3.030101 15 6 0 -4.536765 1.552981 -1.134495 16 6 0 -2.638587 0.773572 -2.272265 17 6 0 -2.638589 2.332392 -2.272264 18 1 0 -4.318593 1.552981 -0.057256 19 1 0 -2.616393 0.319753 -3.280636 20 1 0 -2.616393 2.786213 -3.280634 21 1 0 -5.599570 1.552980 -1.411068 22 8 0 -3.933616 2.705095 -1.752609 23 8 0 -3.933615 0.400868 -1.752610 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341254 0.000000 3 C 2.405607 1.514445 0.000000 4 C 2.860368 2.471358 1.554593 0.000000 5 C 2.471358 2.860371 2.538595 1.546393 0.000000 6 C 1.514444 2.405607 2.604580 2.538595 1.554593 7 H 1.078141 2.162359 3.444045 3.857845 3.291232 8 H 2.162358 1.078139 2.244717 3.291230 3.857846 9 H 3.353639 2.187834 1.107088 2.217240 3.516319 10 H 3.267293 2.752221 2.183485 1.104430 2.189627 11 H 2.752225 3.267300 3.284579 2.189626 1.104429 12 H 2.187833 3.353639 3.710910 3.516319 2.217239 13 H 3.441804 3.869369 3.300628 2.195394 1.102568 14 H 3.869368 3.441804 2.196313 1.102568 2.195394 15 C 3.209878 3.209875 3.324705 4.519216 4.519217 16 C 2.496639 2.885130 2.544081 2.928078 2.482556 17 C 2.885131 2.496639 1.553151 2.482558 2.928077 18 H 2.791057 2.791053 3.382346 4.648021 4.648023 19 H 3.477370 3.924315 3.369229 3.410746 2.796258 20 H 3.924316 3.477370 2.219822 2.796258 3.410742 21 H 4.284655 4.284651 4.314141 5.516205 5.516205 22 O 3.434188 2.950098 2.480881 3.790792 4.234779 23 O 2.950100 3.434185 3.486591 4.234779 3.790793 6 7 8 9 10 6 C 0.000000 7 H 2.244716 0.000000 8 H 3.444043 2.619496 0.000000 9 H 3.710909 4.318941 2.456867 0.000000 10 H 3.284576 4.123483 3.308745 2.529315 0.000000 11 H 2.183485 3.308751 4.123489 4.187083 2.311637 12 H 1.107089 2.456865 4.318939 4.816595 4.187079 13 H 2.196314 4.225919 4.895253 4.216558 2.915915 14 H 3.300631 4.895254 4.225916 2.559994 1.764917 15 C 3.324708 3.718997 3.718992 3.877325 5.362059 16 C 1.553151 3.320697 3.887202 3.513657 3.942008 17 C 2.544082 3.887205 3.320697 2.199451 3.454853 18 H 3.382350 3.080304 3.080298 3.915232 5.321269 19 H 2.219824 4.248926 4.951186 4.280437 4.479897 20 H 3.369229 4.951188 4.248926 2.538150 3.790502 21 H 4.314144 4.711614 4.711610 4.751910 6.395784 22 O 3.486593 4.237529 3.452639 2.768320 4.635718 23 O 2.480884 3.452640 4.237525 4.331526 5.178457 11 12 13 14 15 11 H 0.000000 12 H 2.529312 0.000000 13 H 1.764917 2.559997 0.000000 14 H 2.915912 4.216561 2.330650 0.000000 15 C 5.362062 3.877332 5.004329 5.004331 0.000000 16 C 3.454852 2.199454 2.720570 3.321836 2.346290 17 C 3.942009 3.513660 3.321831 2.720574 2.346289 18 H 5.321274 3.915240 5.327245 5.327245 1.099110 19 H 3.790501 2.538154 2.575152 3.518508 3.132826 20 H 4.479894 4.280440 3.518499 2.575155 3.132827 21 H 6.395787 4.751917 5.893102 5.893105 1.098202 22 O 5.178459 4.331532 4.695866 4.084218 1.439868 23 O 4.635720 2.768327 4.084217 4.695871 1.439868 16 17 18 19 20 16 C 0.000000 17 C 1.558820 0.000000 18 H 2.887241 2.887240 0.000000 19 H 1.106009 2.251227 3.848183 0.000000 20 H 2.251227 1.106009 3.848183 2.466460 0.000000 21 H 3.180654 3.180652 1.863789 3.730346 3.730347 22 O 2.382839 1.444314 2.085616 3.124068 2.019039 23 O 1.444315 2.382838 2.085617 2.019039 3.124068 21 22 23 21 H 0.000000 22 O 2.054123 0.000000 23 O 2.054122 2.304227 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.600922 -0.670629 1.469657 2 6 0 0.600918 0.670625 1.469659 3 6 0 0.723951 1.302290 0.098745 4 6 0 2.040488 0.773199 -0.536513 5 6 0 2.040489 -0.773194 -0.536518 6 6 0 0.723955 -1.302290 0.098742 7 1 0 0.523325 -1.309752 2.334462 8 1 0 0.523320 1.309744 2.334465 9 1 0 0.706788 2.408297 0.144553 10 1 0 2.901709 1.155820 0.039390 11 1 0 2.901713 -1.155817 0.039379 12 1 0 0.706798 -2.408298 0.144549 13 1 0 2.156473 -1.165319 -1.560452 14 1 0 2.156475 1.165331 -1.560444 15 6 0 -2.325936 -0.000001 0.335162 16 6 0 -0.427758 -0.779410 -0.802608 17 6 0 -0.427760 0.779410 -0.802607 18 1 0 -2.107764 -0.000001 1.412401 19 1 0 -0.405564 -1.233229 -1.810979 20 1 0 -0.405564 1.233231 -1.810977 21 1 0 -3.388741 -0.000002 0.058589 22 8 0 -1.722787 1.152113 -0.282952 23 8 0 -1.722786 -1.152114 -0.282953 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0271324 1.1688488 1.0614386 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 673.3860596392 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.89D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.580881584 A.U. after 12 cycles NFock= 12 Conv=0.55D-08 -V/T= 2.0096 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.21D-01 9.60D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.07D-02 5.20D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.30D-04 1.72D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 3.47D-07 7.04D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 3.76D-10 1.75D-06. 56 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 2.42D-13 4.55D-08. 2 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 1.85D-16 1.67D-09. InvSVY: IOpt=1 It= 1 EMax= 8.33D-16 Solved reduced A of dimension 388 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14335 -19.14334 -10.27058 -10.23984 -10.23966 Alpha occ. eigenvalues -- -10.19464 -10.19461 -10.18919 -10.18900 -10.18417 Alpha occ. eigenvalues -- -10.18334 -1.06216 -0.97492 -0.86207 -0.74931 Alpha occ. eigenvalues -- -0.74902 -0.74088 -0.63563 -0.60870 -0.59304 Alpha occ. eigenvalues -- -0.59200 -0.52570 -0.49651 -0.49608 -0.47687 Alpha occ. eigenvalues -- -0.46110 -0.43033 -0.42454 -0.41249 -0.39979 Alpha occ. eigenvalues -- -0.38818 -0.38002 -0.37522 -0.34917 -0.34171 Alpha occ. eigenvalues -- -0.31697 -0.30647 -0.30440 -0.26328 -0.25406 Alpha occ. eigenvalues -- -0.23233 Alpha virt. eigenvalues -- 0.01468 0.07643 0.09032 0.11845 0.12090 Alpha virt. eigenvalues -- 0.13802 0.13863 0.14090 0.15925 0.16035 Alpha virt. eigenvalues -- 0.16426 0.18113 0.18348 0.19332 0.20302 Alpha virt. eigenvalues -- 0.20976 0.22025 0.22514 0.23265 0.23919 Alpha virt. eigenvalues -- 0.25355 0.28705 0.30575 0.34322 0.40794 Alpha virt. eigenvalues -- 0.41240 0.48273 0.50694 0.52656 0.53338 Alpha virt. eigenvalues -- 0.53520 0.56046 0.56511 0.58071 0.59861 Alpha virt. eigenvalues -- 0.60463 0.61547 0.63636 0.64226 0.65561 Alpha virt. eigenvalues -- 0.68561 0.68659 0.70671 0.73101 0.74869 Alpha virt. eigenvalues -- 0.79249 0.80420 0.81915 0.82149 0.84078 Alpha virt. eigenvalues -- 0.84231 0.85033 0.85276 0.85972 0.86769 Alpha virt. eigenvalues -- 0.88541 0.89110 0.90078 0.91519 0.93342 Alpha virt. eigenvalues -- 0.94736 0.95289 0.97223 0.98324 1.01667 Alpha virt. eigenvalues -- 1.06262 1.10886 1.11559 1.14435 1.17301 Alpha virt. eigenvalues -- 1.19059 1.21377 1.26274 1.28294 1.30352 Alpha virt. eigenvalues -- 1.39406 1.39422 1.47824 1.48980 1.50920 Alpha virt. eigenvalues -- 1.58524 1.62200 1.64343 1.68477 1.70436 Alpha virt. eigenvalues -- 1.70812 1.71072 1.74894 1.75302 1.76035 Alpha virt. eigenvalues -- 1.80422 1.82711 1.83036 1.86328 1.86729 Alpha virt. eigenvalues -- 1.92184 1.95439 1.96254 1.96592 1.98470 Alpha virt. eigenvalues -- 2.02645 2.03310 2.05967 2.06115 2.10114 Alpha virt. eigenvalues -- 2.10350 2.13542 2.20947 2.22001 2.22761 Alpha virt. eigenvalues -- 2.24023 2.27060 2.29009 2.30068 2.36048 Alpha virt. eigenvalues -- 2.39371 2.40486 2.43608 2.43881 2.46778 Alpha virt. eigenvalues -- 2.47778 2.54210 2.59417 2.61440 2.65741 Alpha virt. eigenvalues -- 2.66288 2.69366 2.69571 2.70086 2.74817 Alpha virt. eigenvalues -- 2.77603 2.84205 2.86884 2.89206 2.92698 Alpha virt. eigenvalues -- 2.97424 3.13487 4.00061 4.17306 4.18050 Alpha virt. eigenvalues -- 4.26865 4.30021 4.42953 4.43185 4.56432 Alpha virt. eigenvalues -- 4.56627 4.71901 4.98240 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.947515 0.660109 -0.042519 -0.031502 -0.031782 0.358601 2 C 0.660109 4.947515 0.358601 -0.031782 -0.031502 -0.042519 3 C -0.042519 0.358601 5.078233 0.324320 -0.043316 0.006084 4 C -0.031502 -0.031782 0.324320 5.119504 0.350695 -0.043316 5 C -0.031782 -0.031502 -0.043316 0.350695 5.119504 0.324320 6 C 0.358601 -0.042519 0.006084 -0.043316 0.324320 5.078233 7 H 0.369117 -0.046774 0.005175 -0.000074 0.003129 -0.044156 8 H -0.046775 0.369118 -0.044156 0.003129 -0.000074 0.005175 9 H 0.005952 -0.036218 0.369025 -0.035462 0.005142 0.000120 10 H 0.002183 -0.004827 -0.025619 0.365799 -0.031508 0.001586 11 H -0.004827 0.002183 0.001586 -0.031508 0.365799 -0.025619 12 H -0.036218 0.005952 0.000120 0.005142 -0.035462 0.369025 13 H 0.005334 0.000992 0.001161 -0.033269 0.360647 -0.035471 14 H 0.000992 0.005334 -0.035471 0.360647 -0.033269 0.001161 15 C -0.000437 -0.000437 -0.000428 -0.000067 -0.000067 -0.000428 16 C -0.026545 -0.027337 -0.047073 -0.015261 -0.036188 0.340614 17 C -0.027337 -0.026545 0.340614 -0.036188 -0.015261 -0.047072 18 H 0.001989 0.001990 0.002873 -0.000109 -0.000109 0.002873 19 H 0.005466 0.000678 0.002812 0.000282 0.000326 -0.056974 20 H 0.000678 0.005466 -0.056974 0.000326 0.000282 0.002812 21 H 0.000434 0.000434 -0.000393 0.000013 0.000013 -0.000393 22 O -0.001084 0.005845 -0.050805 0.002983 0.000216 0.000028 23 O 0.005845 -0.001084 0.000028 0.000216 0.002983 -0.050804 7 8 9 10 11 12 1 C 0.369117 -0.046775 0.005952 0.002183 -0.004827 -0.036218 2 C -0.046774 0.369118 -0.036218 -0.004827 0.002183 0.005952 3 C 0.005175 -0.044156 0.369025 -0.025619 0.001586 0.000120 4 C -0.000074 0.003129 -0.035462 0.365799 -0.031508 0.005142 5 C 0.003129 -0.000074 0.005142 -0.031508 0.365799 -0.035462 6 C -0.044156 0.005175 0.000120 0.001586 -0.025619 0.369025 7 H 0.589132 -0.006058 -0.000128 -0.000019 0.000597 -0.005901 8 H -0.006058 0.589132 -0.005901 0.000597 -0.000019 -0.000128 9 H -0.000128 -0.005901 0.605002 -0.002447 -0.000131 0.000002 10 H -0.000019 0.000597 -0.002447 0.590280 -0.010916 -0.000131 11 H 0.000597 -0.000019 -0.000131 -0.010916 0.590280 -0.002447 12 H -0.005901 -0.000128 0.000002 -0.000131 -0.002447 0.605002 13 H -0.000190 0.000019 -0.000145 0.004491 -0.037317 -0.001910 14 H 0.000019 -0.000190 -0.001910 -0.037317 0.004491 -0.000145 15 C -0.000156 -0.000156 -0.000358 0.000002 0.000002 -0.000358 16 C 0.002319 0.000099 0.005013 0.000212 0.003854 -0.035670 17 C 0.000099 0.002319 -0.035670 0.003854 0.000212 0.005013 18 H 0.000417 0.000417 0.000106 0.000002 0.000002 0.000106 19 H -0.000168 0.000017 -0.000146 0.000020 -0.000217 -0.003869 20 H 0.000017 -0.000168 -0.003869 -0.000217 0.000020 -0.000146 21 H -0.000003 -0.000003 -0.000002 0.000000 0.000000 -0.000002 22 O -0.000030 0.000197 0.000563 -0.000063 0.000001 -0.000059 23 O 0.000197 -0.000030 -0.000059 0.000001 -0.000063 0.000563 13 14 15 16 17 18 1 C 0.005334 0.000992 -0.000437 -0.026545 -0.027337 0.001989 2 C 0.000992 0.005334 -0.000437 -0.027337 -0.026545 0.001990 3 C 0.001161 -0.035471 -0.000428 -0.047073 0.340614 0.002873 4 C -0.033269 0.360647 -0.000067 -0.015261 -0.036188 -0.000109 5 C 0.360647 -0.033269 -0.000067 -0.036188 -0.015261 -0.000109 6 C -0.035471 0.001161 -0.000428 0.340614 -0.047072 0.002873 7 H -0.000190 0.000019 -0.000156 0.002319 0.000099 0.000417 8 H 0.000019 -0.000190 -0.000156 0.000099 0.002319 0.000417 9 H -0.000145 -0.001910 -0.000358 0.005013 -0.035670 0.000106 10 H 0.004491 -0.037317 0.000002 0.000212 0.003854 0.000002 11 H -0.037317 0.004491 0.000002 0.003854 0.000212 0.000002 12 H -0.001910 -0.000145 -0.000358 -0.035670 0.005013 0.000106 13 H 0.608015 -0.008949 -0.000004 -0.004645 0.001408 -0.000003 14 H -0.008949 0.608015 -0.000004 0.001408 -0.004645 -0.000003 15 C -0.000004 -0.000004 4.664808 -0.054723 -0.054723 0.353345 16 C -0.004645 0.001408 -0.054723 4.900715 0.324454 0.000783 17 C 0.001408 -0.004645 -0.054723 0.324454 4.900715 0.000783 18 H -0.000003 -0.000003 0.353345 0.000783 0.000783 0.656885 19 H 0.005093 -0.000350 0.006333 0.365940 -0.032292 -0.000474 20 H -0.000350 0.005093 0.006333 -0.032292 0.365940 -0.000474 21 H 0.000000 0.000000 0.363678 0.003497 0.003497 -0.058047 22 O 0.000001 0.000057 0.254586 -0.036102 0.239100 -0.049121 23 O 0.000057 0.000001 0.254586 0.239099 -0.036101 -0.049121 19 20 21 22 23 1 C 0.005466 0.000678 0.000434 -0.001084 0.005845 2 C 0.000678 0.005466 0.000434 0.005845 -0.001084 3 C 0.002812 -0.056974 -0.000393 -0.050805 0.000028 4 C 0.000282 0.000326 0.000013 0.002983 0.000216 5 C 0.000326 0.000282 0.000013 0.000216 0.002983 6 C -0.056974 0.002812 -0.000393 0.000028 -0.050804 7 H -0.000168 0.000017 -0.000003 -0.000030 0.000197 8 H 0.000017 -0.000168 -0.000003 0.000197 -0.000030 9 H -0.000146 -0.003869 -0.000002 0.000563 -0.000059 10 H 0.000020 -0.000217 0.000000 -0.000063 0.000001 11 H -0.000217 0.000020 0.000000 0.000001 -0.000063 12 H -0.003869 -0.000146 -0.000002 -0.000059 0.000563 13 H 0.005093 -0.000350 0.000000 0.000001 0.000057 14 H -0.000350 0.005093 0.000000 0.000057 0.000001 15 C 0.006333 0.006333 0.363678 0.254586 0.254586 16 C 0.365940 -0.032292 0.003497 -0.036102 0.239099 17 C -0.032292 0.365940 0.003497 0.239100 -0.036101 18 H -0.000474 -0.000474 -0.058047 -0.049121 -0.049121 19 H 0.615746 -0.004912 0.000140 0.002223 -0.042971 20 H -0.004912 0.615746 0.000140 -0.042971 0.002223 21 H 0.000140 0.000140 0.608331 -0.033403 -0.033403 22 O 0.002223 -0.042971 -0.033403 8.276458 -0.048522 23 O -0.042971 0.002223 -0.033403 -0.048522 8.276459 Mulliken charges: 1 1 C -0.115189 2 C -0.115190 3 C -0.143878 4 C -0.274517 5 C -0.274517 6 C -0.143878 7 H 0.133439 8 H 0.133439 9 H 0.131521 10 H 0.144037 11 H 0.144037 12 H 0.131521 13 H 0.135037 14 H 0.135037 15 C 0.208672 16 C 0.127831 17 C 0.127831 18 H 0.134893 19 H 0.137298 20 H 0.137298 21 H 0.145473 22 O -0.520097 23 O -0.520098 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.018250 2 C 0.018249 3 C -0.012358 4 C 0.004557 5 C 0.004557 6 C -0.012358 15 C 0.489038 16 C 0.265129 17 C 0.265129 22 O -0.520097 23 O -0.520098 APT charges: 1 1 C -0.508082 2 C -0.508085 3 C -0.518972 4 C -0.980703 5 C -0.980703 6 C -0.518974 7 H 0.548911 8 H 0.548911 9 H 0.501409 10 H 0.535930 11 H 0.535931 12 H 0.501411 13 H 0.449500 14 H 0.449500 15 C -0.527245 16 C -0.313386 17 C -0.313385 18 H 0.281283 19 H 0.479105 20 H 0.479105 21 H 0.641474 22 O -0.391466 23 O -0.391467 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.040828 2 C 0.040825 3 C -0.017562 4 C 0.004726 5 C 0.004727 6 C -0.017563 15 C 0.395512 16 C 0.165719 17 C 0.165720 22 O -0.391466 23 O -0.391467 Electronic spatial extent (au): = 1341.6417 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.7087 Y= 0.0000 Z= 0.1952 Tot= 1.7198 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.1528 YY= -66.7151 ZZ= -61.9930 XY= 0.0000 XZ= -2.0652 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1992 YY= -1.7615 ZZ= 2.9607 XY= 0.0000 XZ= -2.0652 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -21.7806 YYY= 0.0000 ZZZ= -1.9929 XYY= 6.9893 XXY= 0.0000 XXZ= 3.5993 XZZ= -5.4061 YZZ= 0.0000 YYZ= 1.8716 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -888.9947 YYYY= -449.8457 ZZZZ= -349.8252 XXXY= 0.0000 XXXZ= -5.3207 YYYX= -0.0001 YYYZ= -0.0001 ZZZX= 2.1578 ZZZY= 0.0000 XXYY= -251.4516 XXZZ= -221.3430 YYZZ= -127.8222 XXYZ= 0.0000 YYXZ= 1.2631 ZZXY= 0.0000 N-N= 6.733860596392D+02 E-N=-2.511991549367D+03 KE= 4.958023821682D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 122.715 0.000 144.722 -5.637 0.000 126.445 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 -0.000491083 0.002902086 -0.006847149 2 6 -0.000490519 -0.002902570 -0.006848275 3 6 0.001162309 0.001552760 -0.004313451 4 6 0.008610268 0.008404130 -0.000614966 5 6 0.008610405 -0.008403776 -0.000614861 6 6 0.001162455 -0.001553273 -0.004313818 7 1 -0.000524735 0.000146034 0.007374432 8 1 -0.000524902 -0.000145385 0.007375235 9 1 -0.000183363 -0.008721239 -0.001320331 10 1 -0.005067768 -0.001260431 -0.003104363 11 1 -0.005067755 0.001260382 -0.003104281 12 1 -0.000183726 0.008721757 -0.001320562 13 1 -0.001610881 0.000800544 0.002810929 14 1 -0.001610799 -0.000800623 0.002810900 15 6 0.020189283 -0.000000109 -0.023099268 16 6 -0.013598986 -0.006173492 0.003790684 17 6 -0.013597943 0.006173369 0.003790696 18 1 -0.007749546 -0.000000031 -0.001530319 19 1 0.006692073 0.005445160 0.005100435 20 1 0.006691930 -0.005445233 0.005100343 21 1 0.001504586 0.000000058 0.008242202 22 8 -0.001960878 -0.012021871 0.005317848 23 8 -0.001960424 0.012021751 0.005317940 ------------------------------------------------------------------- Cartesian Forces: Max 0.023099268 RMS 0.006494195 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013977508 RMS 0.002961611 Search for a local minimum. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00146 0.00300 0.00653 0.01075 0.01355 Eigenvalues --- 0.01934 0.02161 0.02585 0.02587 0.03348 Eigenvalues --- 0.03462 0.03998 0.04057 0.04095 0.04366 Eigenvalues --- 0.04527 0.04828 0.05573 0.06116 0.06520 Eigenvalues --- 0.06962 0.07022 0.07849 0.07893 0.08052 Eigenvalues --- 0.08632 0.08913 0.09701 0.10034 0.10053 Eigenvalues --- 0.10590 0.10698 0.10999 0.11421 0.12102 Eigenvalues --- 0.16657 0.16853 0.19307 0.19981 0.21982 Eigenvalues --- 0.22290 0.23702 0.24243 0.25199 0.25359 Eigenvalues --- 0.26711 0.27643 0.28231 0.29803 0.31403 Eigenvalues --- 0.31441 0.31483 0.31653 0.31727 0.31801 Eigenvalues --- 0.32409 0.32654 0.32759 0.34146 0.37645 Eigenvalues --- 0.37823 0.37900 0.52262 RFO step: Lambda=-8.77955038D-03 EMin= 1.46239637D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03115649 RMS(Int)= 0.00090893 Iteration 2 RMS(Cart)= 0.00081892 RMS(Int)= 0.00033156 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00033156 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53460 -0.00463 0.00000 -0.00480 -0.00514 2.52947 R2 2.86188 -0.00010 0.00000 -0.00546 -0.00560 2.85629 R3 2.03739 0.00587 0.00000 0.01535 0.01535 2.05274 R4 2.86189 -0.00010 0.00000 -0.00546 -0.00560 2.85629 R5 2.03739 0.00587 0.00000 0.01535 0.01535 2.05274 R6 2.93776 0.00087 0.00000 0.00469 0.00470 2.94245 R7 2.09209 -0.00876 0.00000 -0.02538 -0.02538 2.06671 R8 2.93503 -0.00284 0.00000 -0.00799 -0.00789 2.92714 R9 2.92226 0.00300 0.00000 0.01567 0.01570 2.93795 R10 2.08707 -0.00601 0.00000 -0.01938 -0.01938 2.06769 R11 2.08355 -0.00306 0.00000 -0.00948 -0.00948 2.07407 R12 2.93776 0.00087 0.00000 0.00469 0.00470 2.94245 R13 2.08707 -0.00601 0.00000 -0.01938 -0.01938 2.06769 R14 2.08355 -0.00306 0.00000 -0.00948 -0.00948 2.07407 R15 2.09210 -0.00877 0.00000 -0.02538 -0.02538 2.06671 R16 2.93503 -0.00284 0.00000 -0.00799 -0.00789 2.92714 R17 2.07702 -0.00304 0.00000 -0.00007 -0.00007 2.07695 R18 2.07530 -0.00353 0.00000 -0.00363 -0.00363 2.07167 R19 2.72096 -0.01398 0.00000 -0.05269 -0.05241 2.66854 R20 2.72096 -0.01398 0.00000 -0.05269 -0.05241 2.66854 R21 2.94574 -0.00412 0.00000 -0.00955 -0.00958 2.93616 R22 2.09005 -0.00675 0.00000 -0.01769 -0.01769 2.07237 R23 2.72936 -0.00620 0.00000 -0.03381 -0.03390 2.69546 R24 2.09005 -0.00675 0.00000 -0.01769 -0.01769 2.07237 R25 2.72936 -0.00620 0.00000 -0.03381 -0.03390 2.69546 A1 2.00104 -0.00010 0.00000 -0.00347 -0.00345 1.99759 A2 2.20533 -0.00453 0.00000 -0.03719 -0.03720 2.16813 A3 2.07682 0.00463 0.00000 0.04066 0.04066 2.11747 A4 2.00104 -0.00010 0.00000 -0.00347 -0.00345 1.99759 A5 2.20533 -0.00453 0.00000 -0.03719 -0.03720 2.16813 A6 2.07682 0.00463 0.00000 0.04066 0.04066 2.11747 A7 1.87208 0.00148 0.00000 0.01470 0.01474 1.88683 A8 1.95840 0.00058 0.00000 0.00726 0.00716 1.96556 A9 1.90147 -0.00122 0.00000 -0.00169 -0.00157 1.89990 A10 1.94985 -0.00170 0.00000 -0.01204 -0.01205 1.93781 A11 1.85069 0.00144 0.00000 0.00181 0.00167 1.85237 A12 1.92714 -0.00049 0.00000 -0.00961 -0.00969 1.91745 A13 1.91808 -0.00160 0.00000 -0.00837 -0.00842 1.90966 A14 1.90645 0.00021 0.00000 -0.00051 -0.00046 1.90599 A15 1.92574 -0.00035 0.00000 -0.01157 -0.01159 1.91414 A16 1.92457 0.00121 0.00000 0.01042 0.01037 1.93494 A17 1.93441 0.00067 0.00000 0.00174 0.00164 1.93605 A18 1.85356 -0.00007 0.00000 0.00888 0.00884 1.86240 A19 1.91808 -0.00160 0.00000 -0.00837 -0.00842 1.90966 A20 1.92457 0.00121 0.00000 0.01042 0.01037 1.93494 A21 1.93441 0.00067 0.00000 0.00174 0.00164 1.93605 A22 1.90645 0.00021 0.00000 -0.00051 -0.00046 1.90599 A23 1.92574 -0.00035 0.00000 -0.01157 -0.01159 1.91414 A24 1.85356 -0.00007 0.00000 0.00888 0.00884 1.86240 A25 1.87209 0.00148 0.00000 0.01469 0.01474 1.88683 A26 1.95840 0.00058 0.00000 0.00726 0.00716 1.96556 A27 1.90147 -0.00122 0.00000 -0.00169 -0.00157 1.89990 A28 1.94985 -0.00170 0.00000 -0.01203 -0.01205 1.93781 A29 1.85069 0.00144 0.00000 0.00181 0.00168 1.85237 A30 1.92714 -0.00049 0.00000 -0.00962 -0.00969 1.91745 A31 2.02521 -0.00737 0.00000 -0.09783 -0.09772 1.92748 A32 1.91516 0.00088 0.00000 0.01556 0.01501 1.93017 A33 1.91516 0.00088 0.00000 0.01556 0.01501 1.93017 A34 1.87264 0.00103 0.00000 0.02542 0.02445 1.89709 A35 1.87264 0.00103 0.00000 0.02542 0.02445 1.89709 A36 1.85510 0.00457 0.00000 0.02599 0.02561 1.88070 A37 1.91416 0.00014 0.00000 -0.00226 -0.00233 1.91183 A38 1.95637 -0.00296 0.00000 -0.04205 -0.04345 1.91292 A39 1.94896 0.00290 0.00000 0.03382 0.03386 1.98282 A40 1.99360 -0.00021 0.00000 -0.02751 -0.02878 1.96482 A41 1.83180 -0.00144 0.00000 -0.00283 -0.00310 1.82870 A42 1.81331 0.00195 0.00000 0.04831 0.04907 1.86238 A43 1.91416 0.00015 0.00000 -0.00226 -0.00233 1.91183 A44 1.95636 -0.00296 0.00000 -0.04205 -0.04345 1.91292 A45 1.94896 0.00290 0.00000 0.03382 0.03387 1.98282 A46 1.99360 -0.00021 0.00000 -0.02751 -0.02878 1.96482 A47 1.83180 -0.00144 0.00000 -0.00283 -0.00310 1.82870 A48 1.81331 0.00195 0.00000 0.04831 0.04907 1.86238 A49 1.90030 -0.00075 0.00000 -0.00487 -0.00459 1.89571 A50 1.90030 -0.00075 0.00000 -0.00487 -0.00459 1.89571 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14158 -0.00006 0.00000 -0.00005 -0.00010 3.14151 D3 3.14158 0.00006 0.00000 0.00005 0.00010 -3.14151 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 1.00660 0.00102 0.00000 0.00215 0.00218 1.00878 D6 -3.12891 0.00027 0.00000 0.00181 0.00195 -3.12697 D7 -0.98943 -0.00082 0.00000 -0.00674 -0.00669 -0.99612 D8 -2.13498 0.00097 0.00000 0.00211 0.00209 -2.13289 D9 0.01269 0.00022 0.00000 0.00177 0.00185 0.01455 D10 2.15218 -0.00088 0.00000 -0.00678 -0.00679 2.14539 D11 -1.00659 -0.00102 0.00000 -0.00215 -0.00219 -1.00878 D12 3.12891 -0.00027 0.00000 -0.00181 -0.00195 3.12697 D13 0.98943 0.00082 0.00000 0.00674 0.00669 0.99612 D14 2.13498 -0.00097 0.00000 -0.00211 -0.00209 2.13289 D15 -0.01270 -0.00022 0.00000 -0.00177 -0.00185 -0.01455 D16 -2.15218 0.00088 0.00000 0.00678 0.00679 -2.14539 D17 0.95578 0.00016 0.00000 -0.00011 -0.00007 0.95571 D18 -1.15775 -0.00047 0.00000 -0.00741 -0.00730 -1.16505 D19 3.09408 -0.00030 0.00000 -0.01124 -0.01109 3.08299 D20 3.10873 0.00081 0.00000 0.01134 0.01120 3.11993 D21 0.99519 0.00019 0.00000 0.00404 0.00398 0.99917 D22 -1.03616 0.00035 0.00000 0.00022 0.00019 -1.03597 D23 -1.07405 0.00015 0.00000 -0.00603 -0.00619 -1.08024 D24 3.09560 -0.00047 0.00000 -0.01332 -0.01342 3.08218 D25 1.06425 -0.00031 0.00000 -0.01715 -0.01721 1.04704 D26 -0.93844 -0.00087 0.00000 -0.00711 -0.00703 -0.94547 D27 3.11106 0.00158 0.00000 0.06355 0.06290 -3.10922 D28 1.08453 -0.00084 0.00000 0.00800 0.00808 1.09261 D29 1.07146 0.00100 0.00000 0.01007 0.01022 1.08168 D30 -1.16223 0.00345 0.00000 0.08073 0.08015 -1.08208 D31 3.09443 0.00104 0.00000 0.02518 0.02533 3.11976 D32 -3.09662 -0.00045 0.00000 -0.00874 -0.00859 -3.10520 D33 0.95288 0.00200 0.00000 0.06193 0.06134 1.01423 D34 -1.07365 -0.00042 0.00000 0.00637 0.00652 -1.06713 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 -2.10262 0.00000 0.00000 -0.00064 -0.00058 -2.10320 D37 2.13316 -0.00107 0.00000 -0.01910 -0.01910 2.11406 D38 2.10261 0.00000 0.00000 0.00064 0.00058 2.10319 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.04742 -0.00107 0.00000 -0.01847 -0.01852 -2.06593 D41 -2.13316 0.00107 0.00000 0.01910 0.01910 -2.11406 D42 2.04741 0.00107 0.00000 0.01847 0.01852 2.06592 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 -0.95578 -0.00016 0.00000 0.00011 0.00007 -0.95571 D45 -3.10872 -0.00081 0.00000 -0.01134 -0.01121 -3.11993 D46 1.07405 -0.00015 0.00000 0.00602 0.00619 1.08024 D47 1.15776 0.00047 0.00000 0.00741 0.00730 1.16506 D48 -0.99519 -0.00019 0.00000 -0.00405 -0.00398 -0.99917 D49 -3.09560 0.00047 0.00000 0.01332 0.01342 -3.08218 D50 -3.09407 0.00030 0.00000 0.01124 0.01109 -3.08299 D51 1.03617 -0.00035 0.00000 -0.00022 -0.00019 1.03598 D52 -1.06424 0.00031 0.00000 0.01715 0.01720 -1.04704 D53 0.93844 0.00087 0.00000 0.00711 0.00703 0.94547 D54 -3.11106 -0.00158 0.00000 -0.06355 -0.06290 3.10922 D55 -1.08453 0.00084 0.00000 -0.00800 -0.00808 -1.09261 D56 -1.07146 -0.00100 0.00000 -0.01006 -0.01022 -1.08168 D57 1.16223 -0.00345 0.00000 -0.08073 -0.08015 1.08208 D58 -3.09442 -0.00104 0.00000 -0.02518 -0.02533 -3.11975 D59 3.09662 0.00045 0.00000 0.00874 0.00859 3.10520 D60 -0.95288 -0.00200 0.00000 -0.06193 -0.06134 -1.01422 D61 1.07365 0.00042 0.00000 -0.00638 -0.00652 1.06713 D62 1.64431 0.00379 0.00000 0.05937 0.05972 1.70404 D63 -2.42451 -0.00414 0.00000 -0.03532 -0.03594 -2.46045 D64 -0.42538 -0.00032 0.00000 0.01793 0.01786 -0.40752 D65 -1.64431 -0.00379 0.00000 -0.05937 -0.05973 -1.70404 D66 2.42451 0.00414 0.00000 0.03532 0.03594 2.46045 D67 0.42538 0.00032 0.00000 -0.01793 -0.01786 0.40752 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 2.21284 -0.00404 0.00000 -0.08006 -0.07980 2.13304 D70 -2.09594 -0.00268 0.00000 -0.03716 -0.03710 -2.13304 D71 -2.21284 0.00404 0.00000 0.08006 0.07980 -2.13304 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 1.97440 0.00136 0.00000 0.04290 0.04270 2.01711 D74 2.09594 0.00268 0.00000 0.03716 0.03710 2.13304 D75 -1.97441 -0.00136 0.00000 -0.04290 -0.04270 -2.01711 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 1.81358 0.00155 0.00000 0.02857 0.02844 1.84203 D78 -0.25908 0.00073 0.00000 0.01529 0.01504 -0.24404 D79 -2.35762 0.00072 0.00000 0.02559 0.02643 -2.33118 D80 -1.81358 -0.00155 0.00000 -0.02857 -0.02844 -1.84202 D81 0.25908 -0.00073 0.00000 -0.01528 -0.01503 0.24404 D82 2.35762 -0.00072 0.00000 -0.02559 -0.02643 2.33119 Item Value Threshold Converged? Maximum Force 0.013978 0.000450 NO RMS Force 0.002962 0.000300 NO Maximum Displacement 0.172076 0.001800 NO RMS Displacement 0.031298 0.001200 NO Predicted change in Energy=-4.875165D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.593180 0.883712 0.012676 2 6 0 -1.593183 2.222248 0.012678 3 6 0 -1.482316 2.847929 -1.358749 4 6 0 -0.172262 2.330334 -2.022339 5 6 0 -0.172262 0.775635 -2.022344 6 6 0 -1.482313 0.258035 -1.358753 7 1 0 -1.665626 0.272756 0.907916 8 1 0 -1.665630 2.833202 0.907920 9 1 0 -1.499854 3.940927 -1.325080 10 1 0 0.688778 2.720027 -1.471005 11 1 0 0.688781 0.385940 -1.471015 12 1 0 -1.499847 -0.834963 -1.325086 13 1 0 -0.096063 0.383609 -3.044656 14 1 0 -0.096061 2.722366 -3.044650 15 6 0 -4.540543 1.552980 -1.182786 16 6 0 -2.645402 0.776108 -2.240882 17 6 0 -2.645403 2.329856 -2.240880 18 1 0 -4.409652 1.552980 -0.091535 19 1 0 -2.557782 0.355096 -3.249697 20 1 0 -2.557782 2.750870 -3.249695 21 1 0 -5.606099 1.552979 -1.440509 22 8 0 -3.936353 2.693652 -1.755445 23 8 0 -3.936351 0.412309 -1.755445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338536 0.000000 3 C 2.398176 1.511483 0.000000 4 C 2.872806 2.484350 1.557080 0.000000 5 C 2.484350 2.872807 2.539882 1.554699 0.000000 6 C 1.511483 2.398176 2.589894 2.539883 1.557080 7 H 1.086265 2.146444 3.435534 3.879454 3.327078 8 H 2.146444 1.086264 2.274118 3.327077 3.879455 9 H 3.338393 2.179946 1.093657 2.200609 3.502535 10 H 3.283397 2.767028 2.177753 1.094175 2.196821 11 H 2.767031 3.283402 3.284457 2.196821 1.094175 12 H 2.179946 3.338393 3.683088 3.502535 2.200609 13 H 3.440748 3.869012 3.291938 2.200154 1.097549 14 H 3.869013 3.440748 2.186259 1.097549 2.200154 15 C 3.250230 3.250229 3.325750 4.515640 4.515640 16 C 2.489432 2.876981 2.534437 2.929129 2.482777 17 C 2.876981 2.489432 1.548976 2.482777 2.929127 18 H 2.896773 2.896771 3.442677 4.720991 4.720992 19 H 3.442815 3.880697 3.308554 3.331468 2.715503 20 H 3.880696 3.442815 2.177550 2.715504 3.331464 21 H 4.320091 4.320089 4.323097 5.519908 5.519908 22 O 3.448564 2.973033 2.490676 3.790991 4.233014 23 O 2.973033 3.448562 3.480215 4.233015 3.790990 6 7 8 9 10 6 C 0.000000 7 H 2.274117 0.000000 8 H 3.435534 2.560446 0.000000 9 H 3.683088 4.297585 2.498164 0.000000 10 H 3.284455 4.146279 3.348930 2.510378 0.000000 11 H 2.177754 3.348934 4.146284 4.177242 2.334087 12 H 1.093657 2.498164 4.297585 4.775890 4.177239 13 H 2.186259 4.254251 4.907841 4.193100 2.924244 14 H 3.291940 4.907841 4.254249 2.532281 1.758503 15 C 3.325751 3.778248 3.778247 3.868893 5.365712 16 C 1.548976 3.335903 3.886713 3.488131 3.935516 17 C 2.534436 3.886714 3.335904 2.178652 3.444082 18 H 3.442679 3.188660 3.188658 3.961168 5.409152 19 H 2.177550 4.253055 4.921659 4.204944 4.392812 20 H 3.308553 4.921659 4.253055 2.497918 3.702005 21 H 4.323098 4.762499 4.762498 4.751513 6.402219 22 O 3.480216 4.255635 3.502737 2.770819 4.633944 23 O 2.490676 3.502736 4.255633 4.309626 5.176706 11 12 13 14 15 11 H 0.000000 12 H 2.510377 0.000000 13 H 1.758503 2.532282 0.000000 14 H 2.924242 4.193102 2.338757 0.000000 15 C 5.365714 3.868895 4.958568 4.958571 0.000000 16 C 3.444081 2.178652 2.701710 3.306524 2.305354 17 C 3.935515 3.488131 3.306519 2.701713 2.305354 18 H 5.409155 3.961172 5.356809 5.356811 1.099073 19 H 3.702004 2.497918 2.470408 3.421416 3.104576 20 H 4.392809 4.204943 3.421408 2.470411 3.104576 21 H 6.402220 4.751515 5.856724 5.856728 1.096280 22 O 5.176707 4.309628 4.663281 4.051015 1.412132 23 O 4.633944 2.770821 4.051012 4.663286 1.412132 16 17 18 19 20 16 C 0.000000 17 C 1.553748 0.000000 18 H 2.887179 2.887178 0.000000 19 H 1.096648 2.219249 3.852057 0.000000 20 H 2.219250 1.096648 3.852057 2.395775 0.000000 21 H 3.163836 3.163836 1.803113 3.741701 3.741702 22 O 2.362029 1.426376 2.072134 3.098725 2.033843 23 O 1.426376 2.362029 2.072134 2.033842 3.098726 21 22 23 21 H 0.000000 22 O 2.046551 0.000000 23 O 2.046551 2.281342 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.623670 -0.669269 1.478004 2 6 0 0.623669 0.669268 1.478004 3 6 0 0.728180 1.294947 0.106077 4 6 0 2.035144 0.777350 -0.563575 5 6 0 2.035144 -0.777349 -0.563578 6 6 0 0.728181 -1.294947 0.106077 7 1 0 0.555373 -1.280224 2.373571 8 1 0 0.555371 1.280222 2.373572 9 1 0 0.710800 2.387945 0.139826 10 1 0 2.898730 1.167043 -0.016238 11 1 0 2.898731 -1.167045 -0.016244 12 1 0 0.710802 -2.387945 0.139826 13 1 0 2.106604 -1.169376 -1.586232 14 1 0 2.106609 1.169381 -1.586228 15 6 0 -2.329200 0.000000 0.296211 16 6 0 -0.438982 -0.776875 -0.770654 17 6 0 -0.438982 0.776874 -0.770654 18 1 0 -2.193254 0.000001 1.386844 19 1 0 -0.356038 -1.197888 -1.779864 20 1 0 -0.356037 1.197887 -1.779865 21 1 0 -3.395939 0.000000 0.043428 22 8 0 -1.727669 1.140671 -0.279242 23 8 0 -1.727669 -1.140671 -0.279241 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0414197 1.1655749 1.0625706 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 675.3639194108 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.95D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 2\pth115-ex2-exo-prod-b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000001 -0.002297 0.000000 Ang= 0.26 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.585625310 A.U. after 11 cycles NFock= 11 Conv=0.39D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000100904 -0.000307720 -0.000344999 2 6 0.000101042 0.000307667 -0.000345066 3 6 0.000526375 -0.000570592 -0.000351091 4 6 0.000498309 0.000612617 -0.000182142 5 6 0.000498333 -0.000612590 -0.000182121 6 6 0.000526458 0.000570618 -0.000351093 7 1 -0.000032070 0.000112083 0.000415446 8 1 -0.000032111 -0.000112040 0.000415494 9 1 -0.000181016 0.000099965 0.000066956 10 1 -0.000053934 0.000123273 0.000063076 11 1 -0.000053946 -0.000123270 0.000063095 12 1 -0.000181065 -0.000099997 0.000066924 13 1 -0.000290513 0.000089199 -0.000012128 14 1 -0.000290527 -0.000089218 -0.000012138 15 6 -0.000335741 0.000000011 -0.000797976 16 6 -0.001185130 -0.000932992 0.000438732 17 6 -0.001185106 0.000933018 0.000438788 18 1 -0.000637028 -0.000000004 0.000266168 19 1 0.000968657 0.000791920 -0.000282031 20 1 0.000968629 -0.000791929 -0.000282034 21 1 -0.000245737 0.000000004 0.000478257 22 8 0.000257607 0.001023669 0.000214924 23 8 0.000257611 -0.001023693 0.000214959 ------------------------------------------------------------------- Cartesian Forces: Max 0.001185130 RMS 0.000481101 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000799635 RMS 0.000219584 Search for a local minimum. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.74D-03 DEPred=-4.88D-03 R= 9.73D-01 TightC=F SS= 1.41D+00 RLast= 3.33D-01 DXNew= 5.0454D-01 9.9765D-01 Trust test= 9.73D-01 RLast= 3.33D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00146 0.00300 0.00653 0.01075 0.01354 Eigenvalues --- 0.01935 0.02160 0.02587 0.02605 0.03347 Eigenvalues --- 0.03460 0.04015 0.04057 0.04095 0.04365 Eigenvalues --- 0.04526 0.04826 0.05585 0.06113 0.06518 Eigenvalues --- 0.06961 0.07018 0.07848 0.07937 0.08125 Eigenvalues --- 0.08640 0.08910 0.09694 0.10024 0.10049 Eigenvalues --- 0.10551 0.10692 0.10956 0.11420 0.12097 Eigenvalues --- 0.16667 0.16845 0.19304 0.19977 0.21981 Eigenvalues --- 0.22294 0.23700 0.24244 0.25192 0.25355 Eigenvalues --- 0.26697 0.27962 0.28226 0.29767 0.31392 Eigenvalues --- 0.31441 0.31483 0.31689 0.31727 0.31802 Eigenvalues --- 0.32409 0.32662 0.32780 0.34218 0.37733 Eigenvalues --- 0.37900 0.38109 0.52305 RFO step: Lambda=-1.18590027D-04 EMin= 1.46237867D-03 Quartic linear search produced a step of 0.06628. Iteration 1 RMS(Cart)= 0.00986591 RMS(Int)= 0.00007935 Iteration 2 RMS(Cart)= 0.00009041 RMS(Int)= 0.00003303 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003303 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52947 0.00025 -0.00034 0.00064 0.00027 2.52974 R2 2.85629 0.00008 -0.00037 -0.00038 -0.00077 2.85552 R3 2.05274 0.00028 0.00102 -0.00026 0.00076 2.05350 R4 2.85629 0.00008 -0.00037 -0.00038 -0.00077 2.85552 R5 2.05274 0.00028 0.00102 -0.00026 0.00076 2.05350 R6 2.94245 0.00007 0.00031 -0.00003 0.00028 2.94274 R7 2.06671 0.00010 -0.00168 0.00226 0.00058 2.06729 R8 2.92714 0.00017 -0.00052 0.00102 0.00050 2.92764 R9 2.93795 0.00029 0.00104 0.00132 0.00237 2.94032 R10 2.06769 0.00003 -0.00128 0.00120 -0.00009 2.06761 R11 2.07407 -0.00004 -0.00063 0.00043 -0.00020 2.07387 R12 2.94245 0.00007 0.00031 -0.00003 0.00028 2.94274 R13 2.06769 0.00003 -0.00128 0.00120 -0.00009 2.06761 R14 2.07407 -0.00004 -0.00063 0.00043 -0.00020 2.07387 R15 2.06671 0.00010 -0.00168 0.00226 0.00058 2.06729 R16 2.92714 0.00017 -0.00052 0.00102 0.00050 2.92764 R17 2.07695 0.00019 0.00000 0.00121 0.00120 2.07815 R18 2.07167 0.00013 -0.00024 0.00087 0.00063 2.07230 R19 2.66854 0.00080 -0.00347 0.00667 0.00321 2.67176 R20 2.66854 0.00080 -0.00347 0.00667 0.00321 2.67176 R21 2.93616 0.00031 -0.00064 0.00055 -0.00007 2.93608 R22 2.07237 0.00003 -0.00117 0.00187 0.00070 2.07306 R23 2.69546 0.00047 -0.00225 -0.00035 -0.00261 2.69285 R24 2.07237 0.00003 -0.00117 0.00187 0.00070 2.07306 R25 2.69546 0.00047 -0.00225 -0.00035 -0.00261 2.69285 A1 1.99759 -0.00004 -0.00023 -0.00003 -0.00025 1.99733 A2 2.16813 -0.00031 -0.00247 -0.00052 -0.00298 2.16514 A3 2.11747 0.00036 0.00269 0.00054 0.00324 2.12071 A4 1.99759 -0.00004 -0.00023 -0.00003 -0.00025 1.99733 A5 2.16813 -0.00031 -0.00247 -0.00052 -0.00298 2.16514 A6 2.11747 0.00036 0.00269 0.00054 0.00324 2.12071 A7 1.88683 0.00006 0.00098 0.00176 0.00274 1.88957 A8 1.96556 0.00006 0.00047 -0.00118 -0.00072 1.96485 A9 1.89990 0.00003 -0.00010 -0.00026 -0.00034 1.89956 A10 1.93781 -0.00010 -0.00080 0.00156 0.00076 1.93857 A11 1.85237 0.00007 0.00011 -0.00116 -0.00107 1.85130 A12 1.91745 -0.00012 -0.00064 -0.00072 -0.00137 1.91608 A13 1.90966 -0.00005 -0.00056 -0.00020 -0.00076 1.90890 A14 1.90599 -0.00003 -0.00003 0.00045 0.00042 1.90641 A15 1.91414 -0.00010 -0.00077 -0.00161 -0.00239 1.91176 A16 1.93494 0.00011 0.00069 0.00126 0.00194 1.93689 A17 1.93605 0.00000 0.00011 -0.00148 -0.00138 1.93467 A18 1.86240 0.00007 0.00059 0.00162 0.00220 1.86461 A19 1.90966 -0.00005 -0.00056 -0.00020 -0.00076 1.90890 A20 1.93494 0.00011 0.00069 0.00126 0.00194 1.93689 A21 1.93605 0.00000 0.00011 -0.00148 -0.00138 1.93467 A22 1.90599 -0.00003 -0.00003 0.00045 0.00042 1.90641 A23 1.91414 -0.00010 -0.00077 -0.00161 -0.00239 1.91176 A24 1.86240 0.00007 0.00059 0.00162 0.00220 1.86461 A25 1.88683 0.00006 0.00098 0.00176 0.00274 1.88957 A26 1.96556 0.00006 0.00047 -0.00118 -0.00072 1.96485 A27 1.89990 0.00003 -0.00010 -0.00026 -0.00034 1.89956 A28 1.93781 -0.00010 -0.00080 0.00156 0.00076 1.93857 A29 1.85237 0.00007 0.00011 -0.00116 -0.00107 1.85130 A30 1.91745 -0.00012 -0.00064 -0.00072 -0.00137 1.91608 A31 1.92748 -0.00059 -0.00648 0.00041 -0.00606 1.92142 A32 1.93017 0.00011 0.00100 -0.00190 -0.00092 1.92925 A33 1.93017 0.00011 0.00100 -0.00190 -0.00092 1.92925 A34 1.89709 0.00026 0.00162 0.00049 0.00206 1.89915 A35 1.89709 0.00026 0.00162 0.00049 0.00206 1.89915 A36 1.88070 -0.00013 0.00170 0.00252 0.00410 1.88480 A37 1.91183 -0.00006 -0.00015 -0.00019 -0.00035 1.91148 A38 1.91292 -0.00024 -0.00288 -0.00180 -0.00484 1.90808 A39 1.98282 0.00026 0.00224 0.00057 0.00283 1.98565 A40 1.96482 -0.00026 -0.00191 -0.00823 -0.01025 1.95458 A41 1.82870 0.00010 -0.00021 0.00276 0.00251 1.83120 A42 1.86238 0.00023 0.00325 0.00696 0.01030 1.87268 A43 1.91183 -0.00006 -0.00015 -0.00019 -0.00035 1.91148 A44 1.91292 -0.00024 -0.00288 -0.00180 -0.00484 1.90808 A45 1.98282 0.00026 0.00224 0.00057 0.00283 1.98565 A46 1.96482 -0.00026 -0.00191 -0.00823 -0.01025 1.95458 A47 1.82870 0.00010 -0.00021 0.00276 0.00251 1.83120 A48 1.86238 0.00023 0.00325 0.00696 0.01030 1.87268 A49 1.89571 0.00002 -0.00030 0.00135 0.00097 1.89668 A50 1.89571 0.00002 -0.00030 0.00135 0.00097 1.89668 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14151 0.00001 -0.00001 -0.00061 -0.00062 3.14089 D3 -3.14151 -0.00001 0.00001 0.00061 0.00062 -3.14089 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 1.00878 0.00004 0.00014 -0.00103 -0.00089 1.00789 D6 -3.12697 0.00000 0.00013 0.00142 0.00156 -3.12541 D7 -0.99612 -0.00009 -0.00044 -0.00046 -0.00090 -0.99702 D8 -2.13289 0.00006 0.00014 -0.00162 -0.00149 -2.13438 D9 0.01455 0.00001 0.00012 0.00083 0.00096 0.01551 D10 2.14539 -0.00007 -0.00045 -0.00105 -0.00150 2.14389 D11 -1.00878 -0.00004 -0.00014 0.00103 0.00089 -1.00789 D12 3.12697 0.00000 -0.00013 -0.00142 -0.00156 3.12541 D13 0.99612 0.00009 0.00044 0.00046 0.00090 0.99702 D14 2.13289 -0.00006 -0.00014 0.00162 0.00149 2.13438 D15 -0.01455 -0.00001 -0.00012 -0.00083 -0.00096 -0.01551 D16 -2.14539 0.00007 0.00045 0.00105 0.00150 -2.14389 D17 0.95571 0.00004 0.00000 -0.00101 -0.00101 0.95470 D18 -1.16505 -0.00004 -0.00048 -0.00271 -0.00318 -1.16824 D19 3.08299 -0.00005 -0.00073 -0.00400 -0.00472 3.07827 D20 3.11993 0.00010 0.00074 -0.00026 0.00048 3.12041 D21 0.99917 0.00001 0.00026 -0.00196 -0.00170 0.99747 D22 -1.03597 0.00000 0.00001 -0.00325 -0.00324 -1.03921 D23 -1.08024 -0.00006 -0.00041 -0.00097 -0.00140 -1.08164 D24 3.08218 -0.00015 -0.00089 -0.00268 -0.00358 3.07861 D25 1.04704 -0.00015 -0.00114 -0.00397 -0.00511 1.04193 D26 -0.94547 -0.00008 -0.00047 -0.00034 -0.00079 -0.94626 D27 -3.10922 0.00046 0.00417 0.01131 0.01543 -3.09380 D28 1.09261 0.00017 0.00054 0.00334 0.00387 1.09648 D29 1.08168 0.00005 0.00068 0.00098 0.00167 1.08335 D30 -1.08208 0.00058 0.00531 0.01263 0.01789 -1.06418 D31 3.11976 0.00029 0.00168 0.00466 0.00634 3.12609 D32 -3.10520 -0.00010 -0.00057 0.00177 0.00122 -3.10398 D33 1.01423 0.00044 0.00407 0.01342 0.01744 1.03166 D34 -1.06713 0.00015 0.00043 0.00545 0.00588 -1.06124 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 -2.10320 0.00000 -0.00004 -0.00122 -0.00125 -2.10445 D37 2.11406 -0.00016 -0.00127 -0.00310 -0.00436 2.10970 D38 2.10319 0.00000 0.00004 0.00122 0.00126 2.10445 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.06593 -0.00016 -0.00123 -0.00187 -0.00310 -2.06904 D41 -2.11406 0.00016 0.00127 0.00310 0.00437 -2.10970 D42 2.06592 0.00016 0.00123 0.00188 0.00311 2.06904 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 -0.95571 -0.00004 0.00000 0.00100 0.00100 -0.95470 D45 -3.11993 -0.00010 -0.00074 0.00025 -0.00048 -3.12041 D46 1.08024 0.00006 0.00041 0.00097 0.00140 1.08164 D47 1.16506 0.00004 0.00048 0.00271 0.00318 1.16824 D48 -0.99917 -0.00001 -0.00026 0.00196 0.00170 -0.99747 D49 -3.08218 0.00015 0.00089 0.00267 0.00357 -3.07861 D50 -3.08299 0.00005 0.00073 0.00400 0.00472 -3.07827 D51 1.03598 0.00000 -0.00001 0.00325 0.00323 1.03921 D52 -1.04704 0.00015 0.00114 0.00396 0.00511 -1.04193 D53 0.94547 0.00008 0.00047 0.00034 0.00079 0.94626 D54 3.10922 -0.00046 -0.00417 -0.01131 -0.01543 3.09380 D55 -1.09261 -0.00017 -0.00054 -0.00335 -0.00387 -1.09648 D56 -1.08168 -0.00005 -0.00068 -0.00098 -0.00168 -1.08335 D57 1.08208 -0.00058 -0.00531 -0.01263 -0.01790 1.06418 D58 -3.11975 -0.00029 -0.00168 -0.00466 -0.00634 -3.12609 D59 3.10520 0.00010 0.00057 -0.00177 -0.00122 3.10398 D60 -1.01422 -0.00044 -0.00407 -0.01342 -0.01744 -1.03166 D61 1.06713 -0.00015 -0.00043 -0.00545 -0.00588 1.06124 D62 1.70404 0.00037 0.00396 0.02097 0.02494 1.72898 D63 -2.46045 -0.00013 -0.00238 0.02061 0.01819 -2.44225 D64 -0.40752 0.00024 0.00118 0.02284 0.02403 -0.38348 D65 -1.70404 -0.00037 -0.00396 -0.02097 -0.02494 -1.72898 D66 2.46045 0.00013 0.00238 -0.02061 -0.01819 2.44225 D67 0.40752 -0.00024 -0.00118 -0.02284 -0.02403 0.38348 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 2.13304 -0.00054 -0.00529 -0.00805 -0.01329 2.11975 D70 -2.13304 -0.00033 -0.00246 -0.00219 -0.00464 -2.13769 D71 -2.13304 0.00054 0.00529 0.00805 0.01329 -2.11975 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 2.01711 0.00020 0.00283 0.00586 0.00864 2.02575 D74 2.13304 0.00033 0.00246 0.00219 0.00465 2.13769 D75 -2.01711 -0.00020 -0.00283 -0.00586 -0.00864 -2.02575 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 1.84203 0.00024 0.00189 0.01530 0.01719 1.85921 D78 -0.24404 0.00011 0.00100 0.01343 0.01441 -0.22963 D79 -2.33118 0.00025 0.00175 0.01820 0.02002 -2.31116 D80 -1.84202 -0.00024 -0.00189 -0.01530 -0.01719 -1.85921 D81 0.24404 -0.00011 -0.00100 -0.01343 -0.01441 0.22963 D82 2.33119 -0.00025 -0.00175 -0.01820 -0.02003 2.31116 Item Value Threshold Converged? Maximum Force 0.000800 0.000450 NO RMS Force 0.000220 0.000300 YES Maximum Displacement 0.070690 0.001800 NO RMS Displacement 0.009867 0.001200 NO Predicted change in Energy=-8.298067D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.585228 0.883641 0.016959 2 6 0 -1.585229 2.222320 0.016961 3 6 0 -1.478704 2.847484 -1.354599 4 6 0 -0.172156 2.330961 -2.026237 5 6 0 -0.172155 0.775008 -2.026239 6 6 0 -1.478701 0.258481 -1.354603 7 1 0 -1.655572 0.275141 0.914525 8 1 0 -1.655575 2.830816 0.914529 9 1 0 -1.497753 3.940749 -1.320492 10 1 0 0.692165 2.722624 -1.481564 11 1 0 0.692167 0.383345 -1.481568 12 1 0 -1.497749 -0.834785 -1.320499 13 1 0 -0.106489 0.384437 -3.049727 14 1 0 -0.106491 2.721535 -3.049723 15 6 0 -4.551563 1.552979 -1.191254 16 6 0 -2.645700 0.776128 -2.232273 17 6 0 -2.645702 2.329837 -2.232270 18 1 0 -4.447059 1.552978 -0.096521 19 1 0 -2.548324 0.365376 -3.244818 20 1 0 -2.548326 2.740592 -3.244815 21 1 0 -5.612592 1.552979 -1.468349 22 8 0 -3.934836 2.696731 -1.748391 23 8 0 -3.934834 0.409230 -1.748394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338679 0.000000 3 C 2.397749 1.511077 0.000000 4 C 2.875092 2.486611 1.557229 0.000000 5 C 2.486611 2.875092 2.540340 1.555952 0.000000 6 C 1.511077 2.397749 2.589004 2.540340 1.557229 7 H 1.086667 2.145244 3.434698 3.882654 3.331440 8 H 2.145244 1.086667 2.276072 3.331440 3.882654 9 H 3.338015 2.179320 1.093963 2.201523 3.503884 10 H 3.288457 2.771715 2.178160 1.094130 2.199301 11 H 2.771715 3.288457 3.286454 2.199301 1.094130 12 H 2.179320 3.338015 3.682476 3.503884 2.201523 13 H 3.440993 3.868987 3.289838 2.200181 1.097444 14 H 3.868987 3.440993 2.184554 1.097444 2.200181 15 C 3.272146 3.272146 3.338396 4.525666 4.525666 16 C 2.489017 2.876651 2.534306 2.928886 2.482112 17 C 2.876651 2.489017 1.549242 2.482112 2.928886 18 H 2.941253 2.941253 3.474139 4.754352 4.754352 19 H 3.440254 3.874919 3.298163 3.315816 2.701650 20 H 3.874919 3.440254 2.174496 2.701650 3.315816 21 H 4.344400 4.344400 4.333326 5.524023 5.524023 22 O 3.453174 2.976942 2.492064 3.790612 4.234145 23 O 2.976942 3.453174 3.483207 4.234145 3.790612 6 7 8 9 10 6 C 0.000000 7 H 2.276072 0.000000 8 H 3.434698 2.555675 0.000000 9 H 3.682476 4.296149 2.500436 0.000000 10 H 3.286454 4.152503 3.356315 2.511078 0.000000 11 H 2.178160 3.356315 4.152503 4.180529 2.339279 12 H 1.093963 2.500436 4.296149 4.775534 4.180529 13 H 2.184554 4.257570 4.909151 4.192043 2.926448 14 H 3.289838 4.909151 4.257570 2.532259 1.759823 15 C 3.338396 3.801833 3.801833 3.878647 5.380430 16 C 1.549242 3.336716 3.886445 3.487686 3.936211 17 C 2.534306 3.886445 3.336716 2.178110 3.443718 18 H 3.474139 3.232256 3.232256 3.987226 5.449591 19 H 2.174496 4.255031 4.916866 4.194046 4.377951 20 H 3.298163 4.916866 4.255031 2.499420 3.689195 21 H 4.333326 4.792594 4.792594 4.759749 6.412348 22 O 3.483207 4.260312 3.507727 2.769486 4.634760 23 O 2.492064 3.507727 4.260312 4.312086 5.179971 11 12 13 14 15 11 H 0.000000 12 H 2.511078 0.000000 13 H 1.759823 2.532259 0.000000 14 H 2.926448 4.192043 2.337097 0.000000 15 C 5.380430 3.878647 4.957630 4.957629 0.000000 16 C 3.443718 2.178110 2.696154 3.301578 2.306410 17 C 3.936211 3.487686 3.301578 2.696154 2.306410 18 H 5.449591 3.987226 5.378426 5.378426 1.099710 19 H 3.689195 2.499420 2.449690 3.398837 3.104914 20 H 4.377951 4.194046 3.398837 2.449690 3.104914 21 H 6.412348 4.759749 5.846658 5.846658 1.096615 22 O 5.179971 4.312086 4.657941 4.043551 1.413832 23 O 4.634760 2.769486 4.043551 4.657941 1.413832 16 17 18 19 20 16 C 0.000000 17 C 1.553709 0.000000 18 H 2.899970 2.899970 0.000000 19 H 1.097018 2.212203 3.863595 0.000000 20 H 2.212203 1.097018 3.863595 2.375216 0.000000 21 H 3.160620 3.160620 1.800105 3.735770 3.735770 22 O 2.363203 1.424997 2.073456 3.097891 2.040494 23 O 1.424997 2.363203 2.073456 2.040494 3.097891 21 22 23 21 H 0.000000 22 O 2.049746 0.000000 23 O 2.049746 2.287501 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.630678 -0.669339 1.479955 2 6 0 0.630678 0.669339 1.479955 3 6 0 0.730829 1.294502 0.107914 4 6 0 2.034240 0.777976 -0.569788 5 6 0 2.034240 -0.777976 -0.569788 6 6 0 0.730829 -1.294502 0.107914 7 1 0 0.564505 -1.277838 2.377839 8 1 0 0.564505 1.277837 2.377839 9 1 0 0.711939 2.387767 0.142107 10 1 0 2.901084 1.169639 -0.029138 11 1 0 2.901084 -1.169639 -0.029138 12 1 0 0.711939 -2.387767 0.142107 13 1 0 2.095148 -1.168549 -1.593569 14 1 0 2.095148 1.168549 -1.593569 15 6 0 -2.341239 0.000000 0.285539 16 6 0 -0.440236 -0.776855 -0.764324 17 6 0 -0.440236 0.776855 -0.764324 18 1 0 -2.231650 0.000000 1.379775 19 1 0 -0.347567 -1.187608 -1.777310 20 1 0 -0.347567 1.187608 -1.777310 21 1 0 -3.403545 0.000000 0.013379 22 8 0 -1.727107 1.143750 -0.274459 23 8 0 -1.727107 -1.143750 -0.274459 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0402385 1.1629003 1.0599226 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.9747682770 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.99D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 2\pth115-ex2-exo-prod-b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000472 0.000000 Ang= 0.05 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.585707343 A.U. after 10 cycles NFock= 10 Conv=0.28D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000068065 -0.000044120 0.000017707 2 6 0.000068073 0.000044106 0.000017707 3 6 -0.000000257 0.000048913 0.000000991 4 6 0.000029367 0.000035231 0.000016492 5 6 0.000029360 -0.000035234 0.000016485 6 6 -0.000000254 -0.000048910 0.000001002 7 1 -0.000003473 -0.000000715 0.000003397 8 1 -0.000003474 0.000000720 0.000003399 9 1 -0.000001009 -0.000027279 -0.000000666 10 1 -0.000008326 0.000006508 -0.000000700 11 1 -0.000008325 -0.000006505 -0.000000700 12 1 -0.000001009 0.000027286 -0.000000668 13 1 0.000001446 0.000001578 0.000002831 14 1 0.000001448 -0.000001583 0.000002831 15 6 0.000019533 -0.000000005 -0.000149232 16 6 0.000143748 -0.000023719 -0.000042639 17 6 0.000143738 0.000023720 -0.000042633 18 1 -0.000047917 0.000000000 -0.000046596 19 1 -0.000094365 -0.000020392 -0.000002939 20 1 -0.000094368 0.000020392 -0.000002940 21 1 -0.000014801 0.000000000 -0.000045839 22 8 -0.000113600 -0.000197391 0.000126353 23 8 -0.000113599 0.000197397 0.000126359 ------------------------------------------------------------------- Cartesian Forces: Max 0.000197397 RMS 0.000060788 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000160042 RMS 0.000041095 Search for a local minimum. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -8.20D-05 DEPred=-8.30D-05 R= 9.89D-01 TightC=F SS= 1.41D+00 RLast= 9.11D-02 DXNew= 8.4853D-01 2.7317D-01 Trust test= 9.89D-01 RLast= 9.11D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00146 0.00300 0.00602 0.01072 0.01354 Eigenvalues --- 0.01944 0.02160 0.02587 0.02745 0.03346 Eigenvalues --- 0.03459 0.04057 0.04070 0.04130 0.04363 Eigenvalues --- 0.04526 0.04826 0.05611 0.06111 0.06536 Eigenvalues --- 0.06961 0.07010 0.07848 0.07894 0.08187 Eigenvalues --- 0.08660 0.08909 0.09703 0.10018 0.10048 Eigenvalues --- 0.10502 0.10690 0.10957 0.11420 0.12096 Eigenvalues --- 0.16720 0.16842 0.19302 0.19975 0.21980 Eigenvalues --- 0.22301 0.23698 0.24247 0.25194 0.25354 Eigenvalues --- 0.26671 0.28181 0.28222 0.29742 0.31391 Eigenvalues --- 0.31441 0.31483 0.31682 0.31726 0.31802 Eigenvalues --- 0.32409 0.32681 0.32775 0.34273 0.37717 Eigenvalues --- 0.37900 0.37914 0.52293 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-7.36822822D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.03288 -0.03288 Iteration 1 RMS(Cart)= 0.00208946 RMS(Int)= 0.00000493 Iteration 2 RMS(Cart)= 0.00000558 RMS(Int)= 0.00000191 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000191 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52974 0.00004 0.00001 0.00009 0.00010 2.52983 R2 2.85552 0.00001 -0.00003 0.00007 0.00005 2.85557 R3 2.05350 0.00000 0.00002 0.00000 0.00002 2.05352 R4 2.85552 0.00001 -0.00003 0.00007 0.00005 2.85557 R5 2.05350 0.00000 0.00002 0.00000 0.00002 2.05352 R6 2.94274 0.00001 0.00001 0.00004 0.00005 2.94278 R7 2.06729 -0.00003 0.00002 -0.00012 -0.00010 2.06719 R8 2.92764 0.00009 0.00002 0.00004 0.00005 2.92770 R9 2.94032 0.00005 0.00008 0.00016 0.00024 2.94057 R10 2.06761 -0.00001 0.00000 -0.00003 -0.00004 2.06757 R11 2.07387 0.00000 -0.00001 -0.00001 -0.00001 2.07386 R12 2.94274 0.00001 0.00001 0.00004 0.00005 2.94278 R13 2.06761 -0.00001 0.00000 -0.00003 -0.00004 2.06757 R14 2.07387 0.00000 -0.00001 -0.00001 -0.00001 2.07386 R15 2.06729 -0.00003 0.00002 -0.00012 -0.00010 2.06719 R16 2.92764 0.00009 0.00002 0.00004 0.00005 2.92770 R17 2.07815 -0.00005 0.00004 0.00009 0.00012 2.07828 R18 2.07230 0.00003 0.00002 0.00024 0.00026 2.07256 R19 2.67176 -0.00016 0.00011 -0.00086 -0.00075 2.67100 R20 2.67176 -0.00016 0.00011 -0.00086 -0.00075 2.67100 R21 2.93608 0.00002 0.00000 -0.00019 -0.00019 2.93589 R22 2.07306 0.00000 0.00002 0.00000 0.00002 2.07308 R23 2.69285 0.00011 -0.00009 0.00035 0.00027 2.69312 R24 2.07306 0.00000 0.00002 0.00000 0.00002 2.07308 R25 2.69285 0.00011 -0.00009 0.00035 0.00027 2.69312 A1 1.99733 0.00000 -0.00001 0.00001 0.00000 1.99734 A2 2.16514 0.00000 -0.00010 0.00000 -0.00010 2.16505 A3 2.12071 0.00000 0.00011 -0.00001 0.00009 2.12080 A4 1.99733 0.00000 -0.00001 0.00001 0.00000 1.99734 A5 2.16514 0.00000 -0.00010 0.00000 -0.00010 2.16505 A6 2.12071 0.00000 0.00011 -0.00001 0.00009 2.12080 A7 1.88957 -0.00004 0.00009 -0.00016 -0.00007 1.88950 A8 1.96485 -0.00001 -0.00002 0.00003 0.00001 1.96486 A9 1.89956 0.00005 -0.00001 -0.00011 -0.00012 1.89943 A10 1.93857 0.00001 0.00003 0.00001 0.00004 1.93861 A11 1.85130 -0.00001 -0.00004 0.00020 0.00017 1.85147 A12 1.91608 -0.00001 -0.00005 0.00003 -0.00001 1.91606 A13 1.90890 0.00000 -0.00003 0.00000 -0.00002 1.90888 A14 1.90641 -0.00001 0.00001 -0.00009 -0.00007 1.90634 A15 1.91176 0.00000 -0.00008 0.00008 0.00000 1.91176 A16 1.93689 0.00001 0.00006 0.00007 0.00013 1.93702 A17 1.93467 0.00000 -0.00005 -0.00005 -0.00010 1.93457 A18 1.86461 0.00000 0.00007 -0.00001 0.00006 1.86466 A19 1.90890 0.00000 -0.00003 0.00000 -0.00002 1.90888 A20 1.93689 0.00001 0.00006 0.00007 0.00013 1.93702 A21 1.93467 0.00000 -0.00005 -0.00005 -0.00010 1.93457 A22 1.90641 -0.00001 0.00001 -0.00009 -0.00007 1.90634 A23 1.91176 0.00000 -0.00008 0.00008 0.00000 1.91176 A24 1.86461 0.00000 0.00007 -0.00001 0.00006 1.86466 A25 1.88957 -0.00004 0.00009 -0.00016 -0.00007 1.88950 A26 1.96485 -0.00001 -0.00002 0.00003 0.00001 1.96486 A27 1.89956 0.00005 -0.00001 -0.00011 -0.00012 1.89943 A28 1.93857 0.00001 0.00003 0.00001 0.00004 1.93861 A29 1.85130 -0.00001 -0.00004 0.00020 0.00017 1.85147 A30 1.91608 -0.00001 -0.00005 0.00003 -0.00001 1.91606 A31 1.92142 0.00000 -0.00020 -0.00047 -0.00067 1.92075 A32 1.92925 0.00001 -0.00003 -0.00012 -0.00014 1.92911 A33 1.92925 0.00001 -0.00003 -0.00012 -0.00014 1.92911 A34 1.89915 0.00001 0.00007 0.00004 0.00011 1.89926 A35 1.89915 0.00001 0.00007 0.00004 0.00011 1.89926 A36 1.88480 -0.00005 0.00013 0.00064 0.00077 1.88557 A37 1.91148 0.00000 -0.00001 0.00007 0.00006 1.91154 A38 1.90808 -0.00001 -0.00016 0.00069 0.00053 1.90861 A39 1.98565 0.00012 0.00009 -0.00037 -0.00027 1.98537 A40 1.95458 0.00003 -0.00034 0.00036 0.00002 1.95460 A41 1.83120 -0.00008 0.00008 -0.00007 0.00001 1.83121 A42 1.87268 -0.00006 0.00034 -0.00072 -0.00038 1.87229 A43 1.91148 0.00000 -0.00001 0.00007 0.00006 1.91154 A44 1.90808 -0.00001 -0.00016 0.00069 0.00053 1.90861 A45 1.98565 0.00012 0.00009 -0.00037 -0.00027 1.98537 A46 1.95458 0.00003 -0.00034 0.00036 0.00002 1.95460 A47 1.83120 -0.00008 0.00008 -0.00007 0.00001 1.83121 A48 1.87268 -0.00006 0.00034 -0.00072 -0.00038 1.87229 A49 1.89668 0.00011 0.00003 0.00116 0.00118 1.89786 A50 1.89668 0.00011 0.00003 0.00116 0.00118 1.89786 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14089 -0.00002 -0.00002 -0.00015 -0.00017 3.14073 D3 -3.14089 0.00002 0.00002 0.00015 0.00017 -3.14073 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 1.00789 0.00003 -0.00003 0.00011 0.00008 1.00797 D6 -3.12541 0.00001 0.00005 0.00003 0.00008 -3.12532 D7 -0.99702 0.00003 -0.00003 0.00001 -0.00002 -0.99704 D8 -2.13438 0.00001 -0.00005 -0.00004 -0.00008 -2.13446 D9 0.01551 -0.00001 0.00003 -0.00011 -0.00008 0.01542 D10 2.14389 0.00001 -0.00005 -0.00013 -0.00018 2.14371 D11 -1.00789 -0.00003 0.00003 -0.00011 -0.00008 -1.00797 D12 3.12541 -0.00001 -0.00005 -0.00003 -0.00008 3.12532 D13 0.99702 -0.00003 0.00003 -0.00001 0.00002 0.99704 D14 2.13438 -0.00001 0.00005 0.00004 0.00008 2.13446 D15 -0.01551 0.00001 -0.00003 0.00011 0.00008 -0.01542 D16 -2.14389 -0.00001 0.00005 0.00013 0.00018 -2.14371 D17 0.95470 0.00002 -0.00003 0.00009 0.00006 0.95476 D18 -1.16824 0.00002 -0.00010 0.00006 -0.00005 -1.16828 D19 3.07827 0.00002 -0.00016 0.00008 -0.00008 3.07819 D20 3.12041 0.00000 0.00002 0.00003 0.00004 3.12045 D21 0.99747 -0.00001 -0.00006 0.00000 -0.00006 0.99741 D22 -1.03921 0.00000 -0.00011 0.00002 -0.00009 -1.03930 D23 -1.08164 -0.00001 -0.00005 0.00020 0.00015 -1.08149 D24 3.07861 -0.00002 -0.00012 0.00017 0.00005 3.07866 D25 1.04193 -0.00001 -0.00017 0.00018 0.00002 1.04195 D26 -0.94626 0.00003 -0.00003 -0.00002 -0.00004 -0.94630 D27 -3.09380 0.00000 0.00051 -0.00096 -0.00045 -3.09425 D28 1.09648 0.00000 0.00013 -0.00029 -0.00016 1.09632 D29 1.08335 0.00001 0.00006 -0.00015 -0.00010 1.08326 D30 -1.06418 -0.00002 0.00059 -0.00110 -0.00051 -1.06469 D31 3.12609 -0.00002 0.00021 -0.00042 -0.00022 3.12588 D32 -3.10398 0.00001 0.00004 0.00000 0.00004 -3.10395 D33 1.03166 -0.00002 0.00057 -0.00095 -0.00037 1.03129 D34 -1.06124 -0.00002 0.00019 -0.00027 -0.00008 -1.06133 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 -2.10445 0.00000 -0.00004 0.00006 0.00002 -2.10443 D37 2.10970 0.00000 -0.00014 0.00007 -0.00007 2.10962 D38 2.10445 0.00000 0.00004 -0.00006 -0.00002 2.10443 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.06904 0.00000 -0.00010 0.00001 -0.00009 -2.06913 D41 -2.10970 0.00000 0.00014 -0.00007 0.00007 -2.10962 D42 2.06904 0.00000 0.00010 -0.00001 0.00009 2.06913 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 -0.95470 -0.00002 0.00003 -0.00009 -0.00006 -0.95476 D45 -3.12041 0.00000 -0.00002 -0.00003 -0.00004 -3.12045 D46 1.08164 0.00001 0.00005 -0.00020 -0.00015 1.08149 D47 1.16824 -0.00002 0.00010 -0.00006 0.00005 1.16828 D48 -0.99747 0.00001 0.00006 0.00000 0.00006 -0.99741 D49 -3.07861 0.00002 0.00012 -0.00017 -0.00005 -3.07866 D50 -3.07827 -0.00002 0.00016 -0.00008 0.00008 -3.07819 D51 1.03921 0.00000 0.00011 -0.00002 0.00009 1.03930 D52 -1.04193 0.00001 0.00017 -0.00018 -0.00002 -1.04195 D53 0.94626 -0.00003 0.00003 0.00002 0.00004 0.94630 D54 3.09380 0.00000 -0.00051 0.00096 0.00045 3.09425 D55 -1.09648 0.00000 -0.00013 0.00029 0.00016 -1.09632 D56 -1.08335 -0.00001 -0.00006 0.00015 0.00010 -1.08326 D57 1.06418 0.00002 -0.00059 0.00110 0.00051 1.06469 D58 -3.12609 0.00002 -0.00021 0.00042 0.00022 -3.12588 D59 3.10398 -0.00001 -0.00004 0.00000 -0.00004 3.10395 D60 -1.03166 0.00002 -0.00057 0.00095 0.00037 -1.03129 D61 1.06124 0.00002 -0.00019 0.00027 0.00008 1.06133 D62 1.72898 0.00004 0.00082 0.00651 0.00733 1.73630 D63 -2.44225 0.00005 0.00060 0.00589 0.00648 -2.43577 D64 -0.38348 0.00005 0.00079 0.00632 0.00711 -0.37638 D65 -1.72898 -0.00004 -0.00082 -0.00651 -0.00733 -1.73630 D66 2.44225 -0.00005 -0.00060 -0.00589 -0.00648 2.43577 D67 0.38348 -0.00005 -0.00079 -0.00632 -0.00711 0.37638 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 2.11975 0.00001 -0.00044 0.00116 0.00073 2.12048 D70 -2.13769 -0.00009 -0.00015 0.00044 0.00029 -2.13740 D71 -2.11975 -0.00001 0.00044 -0.00116 -0.00073 -2.12048 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 2.02575 -0.00009 0.00028 -0.00072 -0.00044 2.02531 D74 2.13769 0.00009 0.00015 -0.00044 -0.00029 2.13740 D75 -2.02575 0.00009 -0.00028 0.00072 0.00044 -2.02531 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 1.85921 0.00004 0.00057 0.00360 0.00417 1.86338 D78 -0.22963 0.00003 0.00047 0.00377 0.00424 -0.22539 D79 -2.31116 0.00006 0.00066 0.00374 0.00440 -2.30677 D80 -1.85921 -0.00004 -0.00057 -0.00360 -0.00417 -1.86338 D81 0.22963 -0.00003 -0.00047 -0.00377 -0.00424 0.22539 D82 2.31116 -0.00006 -0.00066 -0.00374 -0.00440 2.30677 Item Value Threshold Converged? Maximum Force 0.000160 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.016866 0.001800 NO RMS Displacement 0.002089 0.001200 NO Predicted change in Energy=-1.878392D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.583389 0.883615 0.017366 2 6 0 -1.583390 2.222346 0.017368 3 6 0 -1.477848 2.847526 -1.354288 4 6 0 -0.171681 2.331025 -2.026742 5 6 0 -0.171679 0.774944 -2.026745 6 6 0 -1.477845 0.258438 -1.354292 7 1 0 -1.653244 0.275196 0.915038 8 1 0 -1.653246 2.830762 0.915042 9 1 0 -1.496952 3.940739 -1.320183 10 1 0 0.692903 2.722814 -1.482616 11 1 0 0.692905 0.383155 -1.482619 12 1 0 -1.496948 -0.834775 -1.320191 13 1 0 -0.106711 0.384478 -3.050309 14 1 0 -0.106713 2.721494 -3.050306 15 6 0 -4.553832 1.552979 -1.192620 16 6 0 -2.645573 0.776180 -2.230987 17 6 0 -2.645574 2.329786 -2.230985 18 1 0 -4.455985 1.552978 -0.097206 19 1 0 -2.549776 0.365401 -3.243684 20 1 0 -2.549778 2.740568 -3.243681 21 1 0 -5.613477 1.552979 -1.475493 22 8 0 -3.934288 2.696729 -1.745612 23 8 0 -3.934286 0.409233 -1.745615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338731 0.000000 3 C 2.397816 1.511102 0.000000 4 C 2.875116 2.486588 1.557254 0.000000 5 C 2.486588 2.875116 2.540447 1.556080 0.000000 6 C 1.511102 2.397816 2.589088 2.540447 1.557254 7 H 1.086678 2.145247 3.434747 3.882722 3.331496 8 H 2.145247 1.086678 2.276160 3.331496 3.882722 9 H 3.338041 2.179310 1.093912 2.201534 3.503974 10 H 3.288481 2.771630 2.178114 1.094111 2.199494 11 H 2.771630 3.288481 3.286604 2.199494 1.094111 12 H 2.179310 3.338041 3.682509 3.503974 2.201534 13 H 3.440980 3.868977 3.289850 2.200217 1.097438 14 H 3.868977 3.440980 2.184576 1.097438 2.200217 15 C 3.276530 3.276530 3.341208 4.528175 4.528175 16 C 2.488949 2.876582 2.534297 2.929062 2.482311 17 C 2.876582 2.488949 1.549270 2.482311 2.929062 18 H 2.951776 2.951776 3.482156 4.762744 4.762744 19 H 3.440479 3.875127 3.298453 3.316619 2.702594 20 H 3.875127 3.440479 2.174920 2.702594 3.316619 21 H 4.349515 4.349515 4.335202 5.524706 5.524706 22 O 3.452854 2.976551 2.491982 3.790777 4.234326 23 O 2.976551 3.452854 3.483174 4.234326 3.790777 6 7 8 9 10 6 C 0.000000 7 H 2.276160 0.000000 8 H 3.434747 2.555566 0.000000 9 H 3.682509 4.296144 2.500542 0.000000 10 H 3.286604 4.152588 3.356312 2.511015 0.000000 11 H 2.178114 3.356312 4.152588 4.180702 2.339659 12 H 1.093912 2.500542 4.296144 4.775514 4.180702 13 H 2.184576 4.257662 4.909184 4.192028 2.926578 14 H 3.289850 4.909184 4.257662 2.532321 1.759841 15 C 3.341208 3.806359 3.806359 3.881003 5.383386 16 C 1.549270 3.336641 3.886324 3.487597 3.936352 17 C 2.534297 3.886324 3.336641 2.178087 3.443829 18 H 3.482156 3.242333 3.242333 3.994115 5.458839 19 H 2.174920 4.255218 4.916988 4.194203 4.378782 20 H 3.298454 4.916988 4.255218 2.499739 3.690074 21 H 4.335202 4.799043 4.799043 4.761439 6.413969 22 O 3.483174 4.259817 3.507163 2.769324 4.634733 23 O 2.491982 3.507164 4.259817 4.311975 5.180030 11 12 13 14 15 11 H 0.000000 12 H 2.511015 0.000000 13 H 1.759841 2.532321 0.000000 14 H 2.926578 4.192028 2.337016 0.000000 15 C 5.383386 3.881003 4.959163 4.959163 0.000000 16 C 3.443829 2.178087 2.696394 3.301718 2.307179 17 C 3.936352 3.487597 3.301718 2.696394 2.307179 18 H 5.458839 3.994115 5.385388 5.385388 1.099776 19 H 3.690074 2.499739 2.450781 3.399578 3.103780 20 H 4.378782 4.194203 3.399578 2.450781 3.103780 21 H 6.413969 4.761439 5.845504 5.845504 1.096751 22 O 5.180030 4.311975 4.658228 4.043905 1.413435 23 O 4.634733 2.769324 4.043905 4.658228 1.413435 16 17 18 19 20 16 C 0.000000 17 C 1.553606 0.000000 18 H 2.904140 2.904140 0.000000 19 H 1.097029 2.212136 3.865786 0.000000 20 H 2.212136 1.097029 3.865786 2.375167 0.000000 21 H 3.159532 3.159532 1.799851 3.731368 3.731368 22 O 2.363236 1.425137 2.073060 3.097771 2.040343 23 O 1.425137 2.363236 2.073060 2.040343 3.097771 21 22 23 21 H 0.000000 22 O 2.049586 0.000000 23 O 2.049586 2.287497 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.631850 -0.669365 1.479913 2 6 0 0.631850 0.669366 1.479913 3 6 0 0.731304 1.294544 0.107801 4 6 0 2.034472 0.778040 -0.570443 5 6 0 2.034472 -0.778040 -0.570443 6 6 0 0.731303 -1.294544 0.107801 7 1 0 0.565980 -1.277783 2.377888 8 1 0 0.565980 1.277783 2.377887 9 1 0 0.712352 2.387757 0.141989 10 1 0 2.901464 1.169829 -0.030160 11 1 0 2.901464 -1.169829 -0.030160 12 1 0 0.712352 -2.387757 0.141989 13 1 0 2.094897 -1.168508 -1.594286 14 1 0 2.094897 1.168508 -1.594286 15 6 0 -2.343934 0.000000 0.283123 16 6 0 -0.440303 -0.776803 -0.763702 17 6 0 -0.440303 0.776803 -0.763703 18 1 0 -2.241225 0.000000 1.378093 19 1 0 -0.349003 -1.187584 -1.776815 20 1 0 -0.349003 1.187584 -1.776815 21 1 0 -3.404824 0.000000 0.004956 22 8 0 -1.726850 1.143748 -0.272615 23 8 0 -1.726850 -1.143748 -0.272615 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0406933 1.1623642 1.0593369 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.9181544596 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.99D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 2\pth115-ex2-exo-prod-b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000058 0.000000 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.585709536 A.U. after 7 cycles NFock= 7 Conv=0.97D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000017450 0.000012016 0.000009773 2 6 0.000017447 -0.000012013 0.000009773 3 6 -0.000013935 0.000003111 0.000004858 4 6 -0.000015264 -0.000017150 0.000003741 5 6 -0.000015264 0.000017149 0.000003741 6 6 -0.000013935 -0.000003110 0.000004855 7 1 -0.000000519 -0.000002065 -0.000011732 8 1 -0.000000518 0.000002064 -0.000011733 9 1 0.000004131 0.000004558 0.000000060 10 1 0.000003792 -0.000001356 0.000002191 11 1 0.000003793 0.000001356 0.000002191 12 1 0.000004132 -0.000004558 0.000000061 13 1 0.000005998 -0.000001904 -0.000000182 14 1 0.000005998 0.000001904 -0.000000182 15 6 -0.000083245 0.000000000 0.000069037 16 6 -0.000001800 -0.000004025 -0.000005607 17 6 -0.000001800 0.000004024 -0.000005609 18 1 0.000006063 0.000000000 -0.000015379 19 1 -0.000007063 -0.000013880 -0.000001396 20 1 -0.000007062 0.000013880 -0.000001396 21 1 -0.000004416 0.000000000 -0.000036029 22 8 0.000048007 0.000005282 -0.000010516 23 8 0.000048007 -0.000005281 -0.000010517 ------------------------------------------------------------------- Cartesian Forces: Max 0.000083245 RMS 0.000017804 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000036884 RMS 0.000008792 Search for a local minimum. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.19D-06 DEPred=-1.88D-06 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 2.03D-02 DXNew= 8.4853D-01 6.0876D-02 Trust test= 1.17D+00 RLast= 2.03D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00146 0.00300 0.00492 0.01069 0.01354 Eigenvalues --- 0.01948 0.02160 0.02587 0.02751 0.03346 Eigenvalues --- 0.03459 0.04057 0.04062 0.04125 0.04368 Eigenvalues --- 0.04526 0.04826 0.05680 0.06111 0.06468 Eigenvalues --- 0.06961 0.06999 0.07848 0.07980 0.08181 Eigenvalues --- 0.08589 0.08909 0.09699 0.10024 0.10048 Eigenvalues --- 0.10533 0.10689 0.10983 0.11420 0.12096 Eigenvalues --- 0.16406 0.16842 0.19302 0.19975 0.21980 Eigenvalues --- 0.22205 0.23697 0.24260 0.25192 0.25353 Eigenvalues --- 0.26955 0.28221 0.28915 0.29887 0.31391 Eigenvalues --- 0.31441 0.31483 0.31706 0.31726 0.31802 Eigenvalues --- 0.32409 0.32654 0.32779 0.34574 0.37622 Eigenvalues --- 0.37750 0.37900 0.52320 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-3.77732887D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.19014 -0.18597 -0.00416 Iteration 1 RMS(Cart)= 0.00060414 RMS(Int)= 0.00000062 Iteration 2 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000048 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52983 -0.00001 0.00002 -0.00003 -0.00001 2.52982 R2 2.85557 0.00000 0.00001 -0.00001 -0.00001 2.85556 R3 2.05352 -0.00001 0.00001 -0.00003 -0.00002 2.05350 R4 2.85557 0.00000 0.00001 -0.00001 -0.00001 2.85556 R5 2.05352 -0.00001 0.00001 -0.00003 -0.00002 2.05350 R6 2.94278 -0.00001 0.00001 -0.00003 -0.00002 2.94276 R7 2.06719 0.00000 -0.00002 0.00003 0.00001 2.06720 R8 2.92770 0.00001 0.00001 -0.00001 0.00000 2.92769 R9 2.94057 -0.00002 0.00006 -0.00011 -0.00005 2.94051 R10 2.06757 0.00000 -0.00001 0.00002 0.00001 2.06758 R11 2.07386 0.00000 0.00000 0.00001 0.00001 2.07387 R12 2.94278 -0.00001 0.00001 -0.00003 -0.00002 2.94276 R13 2.06757 0.00000 -0.00001 0.00002 0.00001 2.06758 R14 2.07386 0.00000 0.00000 0.00001 0.00001 2.07387 R15 2.06719 0.00000 -0.00002 0.00003 0.00001 2.06720 R16 2.92770 0.00001 0.00001 -0.00001 0.00000 2.92769 R17 2.07828 -0.00001 0.00003 -0.00005 -0.00003 2.07825 R18 2.07256 0.00001 0.00005 0.00001 0.00006 2.07262 R19 2.67100 0.00003 -0.00013 0.00024 0.00011 2.67111 R20 2.67100 0.00003 -0.00013 0.00024 0.00011 2.67111 R21 2.93589 0.00002 -0.00004 0.00003 -0.00001 2.93588 R22 2.07308 0.00001 0.00001 0.00003 0.00003 2.07312 R23 2.69312 -0.00001 0.00004 -0.00016 -0.00012 2.69300 R24 2.07308 0.00001 0.00001 0.00003 0.00003 2.07312 R25 2.69312 -0.00001 0.00004 -0.00016 -0.00012 2.69300 A1 1.99734 0.00000 0.00000 0.00000 0.00000 1.99734 A2 2.16505 0.00001 -0.00003 0.00010 0.00007 2.16512 A3 2.12080 -0.00001 0.00003 -0.00011 -0.00007 2.12073 A4 1.99734 0.00000 0.00000 0.00000 0.00000 1.99734 A5 2.16505 0.00001 -0.00003 0.00010 0.00007 2.16512 A6 2.12080 -0.00001 0.00003 -0.00011 -0.00007 2.12073 A7 1.88950 -0.00001 0.00000 -0.00004 -0.00004 1.88946 A8 1.96486 0.00000 0.00000 0.00001 0.00001 1.96487 A9 1.89943 0.00002 -0.00003 0.00005 0.00003 1.89946 A10 1.93861 0.00000 0.00001 -0.00003 -0.00002 1.93858 A11 1.85147 -0.00001 0.00003 -0.00003 0.00000 1.85147 A12 1.91606 0.00000 -0.00001 0.00003 0.00003 1.91609 A13 1.90888 0.00000 -0.00001 0.00002 0.00001 1.90889 A14 1.90634 0.00000 -0.00001 0.00001 -0.00001 1.90633 A15 1.91176 0.00000 -0.00001 0.00006 0.00005 1.91181 A16 1.93702 0.00000 0.00003 -0.00007 -0.00003 1.93698 A17 1.93457 0.00000 -0.00002 0.00005 0.00002 1.93459 A18 1.86466 0.00000 0.00002 -0.00006 -0.00004 1.86462 A19 1.90888 0.00000 -0.00001 0.00002 0.00001 1.90889 A20 1.93702 0.00000 0.00003 -0.00007 -0.00003 1.93698 A21 1.93457 0.00000 -0.00002 0.00005 0.00002 1.93459 A22 1.90634 0.00000 -0.00001 0.00001 -0.00001 1.90633 A23 1.91176 0.00000 -0.00001 0.00006 0.00005 1.91181 A24 1.86466 0.00000 0.00002 -0.00006 -0.00004 1.86462 A25 1.88950 -0.00001 0.00000 -0.00004 -0.00004 1.88946 A26 1.96486 0.00000 0.00000 0.00001 0.00001 1.96487 A27 1.89943 0.00002 -0.00003 0.00005 0.00003 1.89946 A28 1.93861 0.00000 0.00001 -0.00003 -0.00002 1.93858 A29 1.85147 -0.00001 0.00003 -0.00003 0.00000 1.85147 A30 1.91606 0.00000 -0.00001 0.00003 0.00003 1.91609 A31 1.92075 0.00002 -0.00015 0.00039 0.00024 1.92099 A32 1.92911 0.00000 -0.00003 -0.00006 -0.00009 1.92902 A33 1.92911 0.00000 -0.00003 -0.00006 -0.00009 1.92902 A34 1.89926 0.00000 0.00003 -0.00009 -0.00006 1.89920 A35 1.89926 0.00000 0.00003 -0.00009 -0.00006 1.89920 A36 1.88557 -0.00004 0.00016 -0.00010 0.00006 1.88563 A37 1.91154 0.00000 0.00001 -0.00001 0.00000 1.91153 A38 1.90861 -0.00001 0.00008 -0.00009 -0.00001 1.90859 A39 1.98537 0.00001 -0.00004 -0.00009 -0.00013 1.98524 A40 1.95460 0.00001 -0.00004 0.00011 0.00008 1.95467 A41 1.83121 0.00000 0.00001 0.00005 0.00006 1.83127 A42 1.87229 -0.00001 -0.00003 0.00004 0.00001 1.87231 A43 1.91154 0.00000 0.00001 -0.00001 0.00000 1.91153 A44 1.90861 -0.00001 0.00008 -0.00009 -0.00001 1.90859 A45 1.98537 0.00001 -0.00004 -0.00009 -0.00013 1.98524 A46 1.95460 0.00001 -0.00004 0.00011 0.00008 1.95467 A47 1.83121 0.00000 0.00001 0.00005 0.00006 1.83127 A48 1.87229 -0.00001 -0.00003 0.00004 0.00001 1.87231 A49 1.89786 0.00003 0.00023 0.00013 0.00036 1.89822 A50 1.89786 0.00003 0.00023 0.00013 0.00036 1.89822 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14073 0.00000 -0.00003 0.00002 -0.00002 3.14071 D3 -3.14073 0.00000 0.00003 -0.00002 0.00002 -3.14071 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 1.00797 0.00000 0.00001 0.00000 0.00002 1.00799 D6 -3.12532 0.00000 0.00002 -0.00006 -0.00004 -3.12536 D7 -0.99704 0.00001 -0.00001 0.00003 0.00002 -0.99701 D8 -2.13446 0.00000 -0.00002 0.00002 0.00000 -2.13447 D9 0.01542 0.00000 -0.00001 -0.00004 -0.00005 0.01537 D10 2.14371 0.00001 -0.00004 0.00004 0.00000 2.14372 D11 -1.00797 0.00000 -0.00001 0.00000 -0.00002 -1.00799 D12 3.12532 0.00000 -0.00002 0.00006 0.00004 3.12536 D13 0.99704 -0.00001 0.00001 -0.00003 -0.00002 0.99701 D14 2.13446 0.00000 0.00002 -0.00002 0.00000 2.13447 D15 -0.01542 0.00000 0.00001 0.00004 0.00005 -0.01537 D16 -2.14371 -0.00001 0.00004 -0.00005 0.00000 -2.14372 D17 0.95476 0.00000 0.00001 0.00001 0.00002 0.95478 D18 -1.16828 0.00001 -0.00002 0.00008 0.00006 -1.16823 D19 3.07819 0.00001 -0.00003 0.00012 0.00008 3.07828 D20 3.12045 0.00000 0.00001 -0.00002 -0.00001 3.12044 D21 0.99741 0.00000 -0.00002 0.00004 0.00002 0.99744 D22 -1.03930 0.00000 -0.00003 0.00008 0.00005 -1.03925 D23 -1.08149 -0.00001 0.00002 -0.00002 0.00000 -1.08148 D24 3.07866 0.00000 -0.00001 0.00005 0.00004 3.07870 D25 1.04195 0.00000 -0.00002 0.00009 0.00007 1.04201 D26 -0.94630 0.00001 -0.00001 0.00003 0.00002 -0.94628 D27 -3.09425 0.00000 -0.00002 -0.00004 -0.00006 -3.09431 D28 1.09632 0.00001 -0.00001 0.00003 0.00002 1.09634 D29 1.08326 0.00000 -0.00001 0.00000 -0.00001 1.08324 D30 -1.06469 -0.00001 -0.00002 -0.00007 -0.00010 -1.06479 D31 3.12588 0.00000 -0.00001 0.00000 -0.00002 3.12586 D32 -3.10395 0.00000 0.00001 -0.00004 -0.00003 -3.10397 D33 1.03129 -0.00001 0.00000 -0.00011 -0.00011 1.03118 D34 -1.06133 0.00000 0.00001 -0.00004 -0.00003 -1.06136 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 -2.10443 0.00000 0.00000 0.00002 0.00002 -2.10441 D37 2.10962 0.00000 -0.00003 0.00011 0.00008 2.10970 D38 2.10443 0.00000 0.00000 -0.00002 -0.00002 2.10441 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.06913 0.00000 -0.00003 0.00009 0.00006 -2.06907 D41 -2.10962 0.00000 0.00003 -0.00011 -0.00008 -2.10970 D42 2.06913 0.00000 0.00003 -0.00009 -0.00006 2.06907 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 -0.95476 0.00000 -0.00001 -0.00001 -0.00002 -0.95478 D45 -3.12045 0.00000 -0.00001 0.00002 0.00001 -3.12044 D46 1.08149 0.00001 -0.00002 0.00002 0.00000 1.08148 D47 1.16828 -0.00001 0.00002 -0.00008 -0.00006 1.16823 D48 -0.99741 0.00000 0.00002 -0.00004 -0.00002 -0.99744 D49 -3.07866 0.00000 0.00001 -0.00005 -0.00004 -3.07870 D50 -3.07819 -0.00001 0.00003 -0.00012 -0.00008 -3.07828 D51 1.03930 0.00000 0.00003 -0.00008 -0.00005 1.03925 D52 -1.04195 0.00000 0.00002 -0.00009 -0.00007 -1.04201 D53 0.94630 -0.00001 0.00001 -0.00003 -0.00002 0.94628 D54 3.09425 0.00000 0.00002 0.00004 0.00006 3.09431 D55 -1.09632 -0.00001 0.00001 -0.00003 -0.00002 -1.09634 D56 -1.08326 0.00000 0.00001 0.00000 0.00001 -1.08324 D57 1.06469 0.00001 0.00002 0.00007 0.00010 1.06479 D58 -3.12588 0.00000 0.00001 0.00000 0.00002 -3.12586 D59 3.10395 0.00000 -0.00001 0.00004 0.00003 3.10397 D60 -1.03129 0.00001 0.00000 0.00011 0.00011 -1.03118 D61 1.06133 0.00000 -0.00001 0.00004 0.00003 1.06136 D62 1.73630 0.00000 0.00150 0.00045 0.00195 1.73825 D63 -2.43577 0.00003 0.00131 0.00084 0.00215 -2.43362 D64 -0.37638 0.00002 0.00145 0.00063 0.00208 -0.37430 D65 -1.73630 0.00000 -0.00150 -0.00045 -0.00195 -1.73825 D66 2.43577 -0.00003 -0.00131 -0.00084 -0.00215 2.43362 D67 0.37638 -0.00002 -0.00145 -0.00063 -0.00208 0.37430 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 2.12048 0.00000 0.00008 -0.00005 0.00003 2.12051 D70 -2.13740 -0.00001 0.00004 0.00009 0.00012 -2.13727 D71 -2.12048 0.00000 -0.00008 0.00005 -0.00003 -2.12051 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 2.02531 -0.00001 -0.00005 0.00014 0.00009 2.02540 D74 2.13740 0.00001 -0.00004 -0.00009 -0.00012 2.13727 D75 -2.02531 0.00001 0.00005 -0.00014 -0.00009 -2.02540 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 1.86338 0.00000 0.00086 0.00031 0.00118 1.86456 D78 -0.22539 0.00000 0.00087 0.00034 0.00121 -0.22418 D79 -2.30677 0.00000 0.00092 0.00017 0.00108 -2.30568 D80 -1.86338 0.00000 -0.00086 -0.00031 -0.00118 -1.86456 D81 0.22539 0.00000 -0.00087 -0.00034 -0.00121 0.22418 D82 2.30677 0.00000 -0.00092 -0.00017 -0.00108 2.30568 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.004641 0.001800 NO RMS Displacement 0.000604 0.001200 YES Predicted change in Energy=-1.238251D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.582856 0.883618 0.017502 2 6 0 -1.582857 2.222342 0.017504 3 6 0 -1.477666 2.847523 -1.354175 4 6 0 -0.171657 2.331010 -2.026899 5 6 0 -0.171655 0.774959 -2.026902 6 6 0 -1.477664 0.258441 -1.354179 7 1 0 -1.652492 0.275141 0.915137 8 1 0 -1.652494 2.830817 0.915141 9 1 0 -1.496724 3.940742 -1.320069 10 1 0 0.693046 2.722769 -1.482927 11 1 0 0.693048 0.383200 -1.482931 12 1 0 -1.496720 -0.834778 -1.320077 13 1 0 -0.106824 0.384467 -3.050470 14 1 0 -0.106826 2.721505 -3.050467 15 6 0 -4.554554 1.552979 -1.192915 16 6 0 -2.645582 0.776181 -2.230618 17 6 0 -2.645584 2.329784 -2.230616 18 1 0 -4.458441 1.552978 -0.097360 19 1 0 -2.550040 0.365318 -3.243326 20 1 0 -2.550042 2.740650 -3.243322 21 1 0 -5.613715 1.552979 -1.477721 22 8 0 -3.934053 2.696799 -1.744835 23 8 0 -3.934051 0.409162 -1.744838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338723 0.000000 3 C 2.397808 1.511099 0.000000 4 C 2.875066 2.486540 1.557243 0.000000 5 C 2.486540 2.875066 2.540423 1.556052 0.000000 6 C 1.511099 2.397808 2.589082 2.540423 1.557243 7 H 1.086666 2.145271 3.434748 3.882660 3.331409 8 H 2.145271 1.086666 2.276101 3.331409 3.882660 9 H 3.338042 2.179317 1.093917 2.201511 3.503942 10 H 3.288388 2.771544 2.178103 1.094117 2.199450 11 H 2.771544 3.288388 3.286559 2.199450 1.094117 12 H 2.179317 3.338042 3.682508 3.503942 2.201511 13 H 3.440971 3.868970 3.289875 2.200212 1.097442 14 H 3.868970 3.440971 2.184603 1.097442 2.200212 15 C 3.277826 3.277826 3.342018 4.528869 4.528869 16 C 2.488971 2.876599 2.534293 2.929045 2.482301 17 C 2.876599 2.488971 1.549269 2.482301 2.929045 18 H 2.954695 2.954695 3.484314 4.764973 4.764973 19 H 3.440506 3.875176 3.298518 3.316677 2.702630 20 H 3.875176 3.440506 2.174923 2.702630 3.316677 21 H 4.351041 4.351041 4.335666 5.524756 5.524756 22 O 3.452765 2.976419 2.491820 3.790645 4.234226 23 O 2.976419 3.452765 3.483109 4.234226 3.790645 6 7 8 9 10 6 C 0.000000 7 H 2.276101 0.000000 8 H 3.434748 2.555676 0.000000 9 H 3.682508 4.296166 2.500473 0.000000 10 H 3.286559 4.152487 3.356183 2.510991 0.000000 11 H 2.178103 3.356183 4.152487 4.180638 2.339569 12 H 1.093917 2.500473 4.296166 4.775520 4.180638 13 H 2.184603 4.257591 4.909154 4.192041 2.926541 14 H 3.289875 4.909154 4.257591 2.532317 1.759823 15 C 3.342018 3.807718 3.807718 3.881740 5.384220 16 C 1.549269 3.336622 3.886329 3.487610 3.936329 17 C 2.534293 3.886329 3.336622 2.178109 3.443824 18 H 3.484314 3.245206 3.245206 3.996023 5.461321 19 H 2.174923 4.255178 4.917023 4.194287 4.378834 20 H 3.298518 4.917023 4.255178 2.499720 3.690113 21 H 4.335666 4.801034 4.801034 4.761919 6.414333 22 O 3.483109 4.259742 3.506985 2.769186 4.634579 23 O 2.491820 3.506985 4.259742 4.311966 5.179904 11 12 13 14 15 11 H 0.000000 12 H 2.510991 0.000000 13 H 1.759823 2.532317 0.000000 14 H 2.926541 4.192041 2.337039 0.000000 15 C 5.384220 3.881740 4.959661 4.959661 0.000000 16 C 3.443824 2.178109 2.696459 3.301776 2.307470 17 C 3.936329 3.487610 3.301776 2.696459 2.307470 18 H 5.461321 3.996023 5.387286 5.387286 1.099762 19 H 3.690113 2.499720 2.450891 3.399722 3.103675 20 H 4.378834 4.194287 3.399722 2.450891 3.103675 21 H 6.414333 4.761919 5.845067 5.845067 1.096784 22 O 5.179904 4.311966 4.658246 4.043879 1.413492 23 O 4.634579 2.769186 4.043879 4.658246 1.413492 16 17 18 19 20 16 C 0.000000 17 C 1.553603 0.000000 18 H 2.905281 2.905281 0.000000 19 H 1.097048 2.212202 3.866475 0.000000 20 H 2.212202 1.097048 3.866475 2.375332 0.000000 21 H 3.159126 3.159126 1.800015 3.730147 3.730147 22 O 2.363243 1.425075 2.073037 3.097866 2.040312 23 O 1.425075 2.363243 2.073037 2.040312 3.097866 21 22 23 21 H 0.000000 22 O 2.049619 0.000000 23 O 2.049619 2.287637 0.000000 Stoichiometry C9H12O2 Framework group CS[SG(CH2),X(C8H10O2)] Deg. of freedom 33 Full point group CS NOp 2 Omega: Change in point group or standard orientation. Old FWG=C01 [X(C9H12O2)] New FWG=CS [SG(C1H2),X(C8H10O2)] Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.479911 -0.632217 0.669362 2 6 0 1.479911 -0.632217 -0.669362 3 6 0 0.107783 -0.731394 -1.294541 4 6 0 -0.570660 -2.034441 -0.778026 5 6 0 -0.570660 -2.034441 0.778026 6 6 0 0.107783 -0.731394 1.294541 7 1 0 2.377843 -0.566517 1.277838 8 1 0 2.377843 -0.566517 -1.277838 9 1 0 0.141970 -0.712486 -2.387760 10 1 0 -0.030485 -2.901521 -1.169784 11 1 0 -0.030485 -2.901521 1.169784 12 1 0 0.141970 -0.712486 2.387760 13 1 0 -1.594502 -2.094784 1.168519 14 1 0 -1.594502 -2.094784 -1.168519 15 6 0 0.282533 2.344758 0.000000 16 6 0 -0.763528 0.440355 0.776801 17 6 0 -0.763528 0.440355 -0.776801 18 1 0 1.377656 2.243843 0.000000 19 1 0 -1.776644 0.349254 1.187666 20 1 0 -1.776644 0.349254 -1.187666 21 1 0 0.002373 3.405157 0.000000 22 8 0 -0.272103 1.726682 -1.143818 23 8 0 -0.272103 1.726682 1.143818 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0407748 1.1622541 1.0592023 Standard basis: 6-31G(d) (6D, 7F) There are 100 symmetry adapted cartesian basis functions of A' symmetry. There are 89 symmetry adapted cartesian basis functions of A" symmetry. There are 100 symmetry adapted basis functions of A' symmetry. There are 89 symmetry adapted basis functions of A" symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.9045609529 Hartrees. NAtoms= 23 NActive= 23 NUniq= 13 SFac= 3.13D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 6.36D-04 NBF= 100 89 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 100 89 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 2\pth115-ex2-exo-prod-b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= -0.499989 -0.499989 0.500011 -0.500011 Ang=-240.00 deg. Initial guess orbital symmetries: Occupied (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=241976939. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.585709666 A.U. after 7 cycles NFock= 7 Conv=0.27D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000000287 0.000001292 0.000000300 2 6 -0.000000287 -0.000001292 0.000000300 3 6 -0.000001176 -0.000000027 0.000000937 4 6 -0.000001510 -0.000003377 0.000000864 5 6 -0.000001510 0.000003377 0.000000864 6 6 -0.000001176 0.000000027 0.000000937 7 1 -0.000000986 0.000000047 -0.000000865 8 1 -0.000000986 -0.000000047 -0.000000865 9 1 0.000000211 0.000000896 0.000000322 10 1 0.000000427 -0.000000654 0.000001180 11 1 0.000000427 0.000000654 0.000001180 12 1 0.000000211 -0.000000896 0.000000322 13 1 0.000000845 0.000000016 0.000000628 14 1 0.000000845 -0.000000016 0.000000628 15 6 0.000002523 0.000000000 -0.000001837 16 6 0.000002934 0.000004505 -0.000003987 17 6 0.000002934 -0.000004505 -0.000003987 18 1 -0.000001963 0.000000000 -0.000003806 19 1 0.000001597 -0.000000629 -0.000000274 20 1 0.000001597 0.000000629 -0.000000274 21 1 0.000000470 0.000000000 -0.000000943 22 8 -0.000002571 -0.000001277 0.000004189 23 8 -0.000002571 0.000001277 0.000004189 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004505 RMS 0.000001806 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003498 RMS 0.000000760 Search for a local minimum. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.31D-07 DEPred=-1.24D-07 R= 1.05D+00 Trust test= 1.05D+00 RLast= 5.85D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 0 Eigenvalues --- 0.00146 0.00300 0.00464 0.01069 0.01354 Eigenvalues --- 0.01942 0.02160 0.02587 0.02723 0.03346 Eigenvalues --- 0.03459 0.04057 0.04070 0.04115 0.04366 Eigenvalues --- 0.04526 0.04826 0.05715 0.06111 0.06446 Eigenvalues --- 0.06961 0.07002 0.07848 0.07974 0.08172 Eigenvalues --- 0.08618 0.08909 0.09697 0.10021 0.10048 Eigenvalues --- 0.10529 0.10689 0.10953 0.11420 0.12096 Eigenvalues --- 0.16550 0.16842 0.19302 0.19975 0.21980 Eigenvalues --- 0.22301 0.23697 0.24266 0.25191 0.25353 Eigenvalues --- 0.26947 0.28220 0.28960 0.29846 0.31399 Eigenvalues --- 0.31441 0.31483 0.31726 0.31749 0.31803 Eigenvalues --- 0.32409 0.32640 0.32815 0.34573 0.37699 Eigenvalues --- 0.37791 0.37900 0.52350 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-2.25332124D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.01415 -0.00596 -0.00844 0.00025 Iteration 1 RMS(Cart)= 0.00002637 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 7.98D-09 for atom 20. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52982 0.00000 0.00000 0.00000 0.00000 2.52982 R2 2.85556 0.00000 0.00000 0.00000 0.00000 2.85556 R3 2.05350 0.00000 0.00000 0.00000 0.00000 2.05350 R4 2.85556 0.00000 0.00000 0.00000 0.00000 2.85556 R5 2.05350 0.00000 0.00000 0.00000 0.00000 2.05350 R6 2.94276 0.00000 0.00000 0.00000 0.00000 2.94276 R7 2.06720 0.00000 0.00000 0.00000 0.00000 2.06721 R8 2.92769 0.00000 0.00000 0.00000 0.00000 2.92769 R9 2.94051 0.00000 0.00000 -0.00001 -0.00001 2.94050 R10 2.06758 0.00000 0.00000 0.00000 0.00000 2.06758 R11 2.07387 0.00000 0.00000 0.00000 0.00000 2.07387 R12 2.94276 0.00000 0.00000 0.00000 0.00000 2.94276 R13 2.06758 0.00000 0.00000 0.00000 0.00000 2.06758 R14 2.07387 0.00000 0.00000 0.00000 0.00000 2.07387 R15 2.06720 0.00000 0.00000 0.00000 0.00000 2.06721 R16 2.92769 0.00000 0.00000 0.00000 0.00000 2.92769 R17 2.07825 0.00000 0.00000 -0.00001 -0.00001 2.07824 R18 2.07262 0.00000 0.00000 0.00000 0.00000 2.07262 R19 2.67111 0.00000 -0.00001 -0.00001 -0.00001 2.67110 R20 2.67111 0.00000 -0.00001 -0.00001 -0.00001 2.67110 R21 2.93588 0.00000 0.00000 -0.00002 -0.00002 2.93586 R22 2.07312 0.00000 0.00000 0.00000 0.00000 2.07312 R23 2.69300 0.00000 0.00000 0.00001 0.00001 2.69301 R24 2.07312 0.00000 0.00000 0.00000 0.00000 2.07312 R25 2.69300 0.00000 0.00000 0.00001 0.00001 2.69301 A1 1.99734 0.00000 0.00000 0.00000 0.00000 1.99734 A2 2.16512 0.00000 0.00000 0.00000 0.00000 2.16512 A3 2.12073 0.00000 0.00000 0.00000 -0.00001 2.12072 A4 1.99734 0.00000 0.00000 0.00000 0.00000 1.99734 A5 2.16512 0.00000 0.00000 0.00000 0.00000 2.16512 A6 2.12073 0.00000 0.00000 0.00000 -0.00001 2.12072 A7 1.88946 0.00000 0.00000 0.00000 0.00000 1.88946 A8 1.96487 0.00000 0.00000 0.00000 0.00000 1.96487 A9 1.89946 0.00000 0.00000 -0.00001 -0.00001 1.89946 A10 1.93858 0.00000 0.00000 0.00000 0.00000 1.93859 A11 1.85147 0.00000 0.00000 0.00000 0.00000 1.85147 A12 1.91609 0.00000 0.00000 0.00000 0.00000 1.91609 A13 1.90889 0.00000 0.00000 0.00000 0.00000 1.90889 A14 1.90633 0.00000 0.00000 0.00000 0.00000 1.90633 A15 1.91181 0.00000 0.00000 0.00000 0.00000 1.91181 A16 1.93698 0.00000 0.00000 -0.00001 -0.00001 1.93698 A17 1.93459 0.00000 0.00000 0.00000 0.00000 1.93459 A18 1.86462 0.00000 0.00000 0.00000 0.00000 1.86462 A19 1.90889 0.00000 0.00000 0.00000 0.00000 1.90889 A20 1.93698 0.00000 0.00000 -0.00001 -0.00001 1.93698 A21 1.93459 0.00000 0.00000 0.00000 0.00000 1.93459 A22 1.90633 0.00000 0.00000 0.00000 0.00000 1.90633 A23 1.91181 0.00000 0.00000 0.00000 0.00000 1.91181 A24 1.86462 0.00000 0.00000 0.00000 0.00000 1.86462 A25 1.88946 0.00000 0.00000 0.00000 0.00000 1.88946 A26 1.96487 0.00000 0.00000 0.00000 0.00000 1.96487 A27 1.89946 0.00000 0.00000 -0.00001 -0.00001 1.89946 A28 1.93858 0.00000 0.00000 0.00000 0.00000 1.93859 A29 1.85147 0.00000 0.00000 0.00000 0.00000 1.85147 A30 1.91609 0.00000 0.00000 0.00000 0.00000 1.91609 A31 1.92099 0.00000 0.00000 -0.00001 -0.00002 1.92097 A32 1.92902 0.00000 0.00000 0.00000 0.00000 1.92901 A33 1.92902 0.00000 0.00000 0.00000 0.00000 1.92901 A34 1.89920 0.00000 0.00000 0.00000 0.00000 1.89920 A35 1.89920 0.00000 0.00000 0.00000 0.00000 1.89920 A36 1.88563 0.00000 0.00001 0.00001 0.00002 1.88564 A37 1.91153 0.00000 0.00000 0.00000 0.00000 1.91154 A38 1.90859 0.00000 0.00001 0.00000 0.00000 1.90859 A39 1.98524 0.00000 0.00000 -0.00002 -0.00003 1.98521 A40 1.95467 0.00000 0.00000 0.00001 0.00001 1.95468 A41 1.83127 0.00000 0.00000 0.00000 0.00000 1.83128 A42 1.87231 0.00000 -0.00001 0.00002 0.00001 1.87232 A43 1.91153 0.00000 0.00000 0.00000 0.00000 1.91154 A44 1.90859 0.00000 0.00001 0.00000 0.00000 1.90859 A45 1.98524 0.00000 0.00000 -0.00002 -0.00003 1.98521 A46 1.95467 0.00000 0.00000 0.00001 0.00001 1.95468 A47 1.83127 0.00000 0.00000 0.00000 0.00000 1.83128 A48 1.87231 0.00000 -0.00001 0.00002 0.00001 1.87232 A49 1.89822 0.00000 0.00001 0.00000 0.00001 1.89823 A50 1.89822 0.00000 0.00001 0.00000 0.00001 1.89823 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14071 0.00000 0.00000 -0.00001 -0.00001 3.14070 D3 -3.14071 0.00000 0.00000 0.00001 0.00001 -3.14070 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 1.00799 0.00000 0.00000 0.00000 0.00000 1.00798 D6 -3.12536 0.00000 0.00000 0.00000 0.00000 -3.12536 D7 -0.99701 0.00000 0.00000 0.00000 0.00000 -0.99702 D8 -2.13447 0.00000 0.00000 -0.00001 -0.00001 -2.13448 D9 0.01537 0.00000 0.00000 -0.00001 -0.00001 0.01536 D10 2.14372 0.00000 0.00000 -0.00001 -0.00001 2.14371 D11 -1.00799 0.00000 0.00000 0.00000 0.00000 -1.00798 D12 3.12536 0.00000 0.00000 0.00000 0.00000 3.12536 D13 0.99701 0.00000 0.00000 0.00000 0.00000 0.99702 D14 2.13447 0.00000 0.00000 0.00001 0.00001 2.13448 D15 -0.01537 0.00000 0.00000 0.00001 0.00001 -0.01536 D16 -2.14372 0.00000 0.00000 0.00001 0.00001 -2.14371 D17 0.95478 0.00000 0.00000 0.00000 0.00000 0.95478 D18 -1.16823 0.00000 0.00000 0.00000 0.00000 -1.16822 D19 3.07828 0.00000 0.00000 0.00000 0.00000 3.07828 D20 3.12044 0.00000 0.00000 0.00000 0.00000 3.12044 D21 0.99744 0.00000 0.00000 0.00001 0.00001 0.99744 D22 -1.03925 0.00000 0.00000 0.00001 0.00001 -1.03924 D23 -1.08148 0.00000 0.00000 0.00000 0.00000 -1.08148 D24 3.07870 0.00000 0.00000 0.00001 0.00001 3.07871 D25 1.04201 0.00000 0.00000 0.00001 0.00001 1.04203 D26 -0.94628 0.00000 0.00000 0.00000 0.00000 -0.94628 D27 -3.09431 0.00000 -0.00001 -0.00001 -0.00002 -3.09433 D28 1.09634 0.00000 0.00000 -0.00001 -0.00001 1.09633 D29 1.08324 0.00000 0.00000 0.00000 0.00000 1.08324 D30 -1.06479 0.00000 -0.00001 -0.00001 -0.00002 -1.06481 D31 3.12586 0.00000 0.00000 -0.00001 -0.00001 3.12585 D32 -3.10397 0.00000 0.00000 0.00000 0.00000 -3.10397 D33 1.03118 0.00000 -0.00001 -0.00001 -0.00002 1.03116 D34 -1.06136 0.00000 0.00000 -0.00001 -0.00001 -1.06137 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 -2.10441 0.00000 0.00000 0.00000 0.00000 -2.10441 D37 2.10970 0.00000 0.00000 0.00000 0.00001 2.10971 D38 2.10441 0.00000 0.00000 0.00000 0.00000 2.10441 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.06907 0.00000 0.00000 0.00000 0.00001 -2.06907 D41 -2.10970 0.00000 0.00000 0.00000 -0.00001 -2.10971 D42 2.06907 0.00000 0.00000 0.00000 -0.00001 2.06907 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 -0.95478 0.00000 0.00000 0.00000 0.00000 -0.95478 D45 -3.12044 0.00000 0.00000 0.00000 0.00000 -3.12044 D46 1.08148 0.00000 0.00000 0.00000 0.00000 1.08148 D47 1.16823 0.00000 0.00000 0.00000 0.00000 1.16822 D48 -0.99744 0.00000 0.00000 -0.00001 -0.00001 -0.99744 D49 -3.07870 0.00000 0.00000 -0.00001 -0.00001 -3.07871 D50 -3.07828 0.00000 0.00000 0.00000 0.00000 -3.07828 D51 1.03925 0.00000 0.00000 -0.00001 -0.00001 1.03924 D52 -1.04201 0.00000 0.00000 -0.00001 -0.00001 -1.04203 D53 0.94628 0.00000 0.00000 0.00000 0.00000 0.94628 D54 3.09431 0.00000 0.00001 0.00001 0.00002 3.09433 D55 -1.09634 0.00000 0.00000 0.00001 0.00001 -1.09633 D56 -1.08324 0.00000 0.00000 0.00000 0.00000 -1.08324 D57 1.06479 0.00000 0.00001 0.00001 0.00002 1.06481 D58 -3.12586 0.00000 0.00000 0.00001 0.00001 -3.12585 D59 3.10397 0.00000 0.00000 0.00000 0.00000 3.10397 D60 -1.03118 0.00000 0.00001 0.00001 0.00002 -1.03116 D61 1.06136 0.00000 0.00000 0.00001 0.00001 1.06137 D62 1.73825 0.00000 0.00008 0.00005 0.00013 1.73838 D63 -2.43362 0.00000 0.00008 0.00003 0.00011 -2.43351 D64 -0.37430 0.00000 0.00008 0.00004 0.00012 -0.37418 D65 -1.73825 0.00000 -0.00008 -0.00005 -0.00013 -1.73838 D66 2.43362 0.00000 -0.00008 -0.00003 -0.00011 2.43351 D67 0.37430 0.00000 -0.00008 -0.00004 -0.00012 0.37418 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 2.12051 0.00000 0.00001 0.00000 0.00001 2.12052 D70 -2.13727 0.00000 0.00001 0.00002 0.00003 -2.13725 D71 -2.12051 0.00000 -0.00001 0.00000 -0.00001 -2.12052 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 2.02540 0.00000 0.00000 0.00002 0.00002 2.02542 D74 2.13727 0.00000 -0.00001 -0.00002 -0.00003 2.13725 D75 -2.02540 0.00000 0.00000 -0.00002 -0.00002 -2.02542 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 1.86456 0.00000 0.00005 0.00002 0.00006 1.86462 D78 -0.22418 0.00000 0.00005 0.00003 0.00007 -0.22411 D79 -2.30568 0.00000 0.00005 0.00001 0.00006 -2.30563 D80 -1.86456 0.00000 -0.00005 -0.00002 -0.00006 -1.86462 D81 0.22418 0.00000 -0.00005 -0.00003 -0.00007 0.22411 D82 2.30568 0.00000 -0.00005 -0.00001 -0.00006 2.30563 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000219 0.001800 YES RMS Displacement 0.000026 0.001200 YES Predicted change in Energy=-5.384911D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3387 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5111 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0867 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5111 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0867 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5572 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0939 -DE/DX = 0.0 ! ! R8 R(3,17) 1.5493 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5561 -DE/DX = 0.0 ! ! R10 R(4,10) 1.0941 -DE/DX = 0.0 ! ! R11 R(4,14) 1.0974 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5572 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0941 -DE/DX = 0.0 ! ! R14 R(5,13) 1.0974 -DE/DX = 0.0 ! ! R15 R(6,12) 1.0939 -DE/DX = 0.0 ! ! R16 R(6,16) 1.5493 -DE/DX = 0.0 ! ! R17 R(15,18) 1.0998 -DE/DX = 0.0 ! ! R18 R(15,21) 1.0968 -DE/DX = 0.0 ! ! R19 R(15,22) 1.4135 -DE/DX = 0.0 ! ! R20 R(15,23) 1.4135 -DE/DX = 0.0 ! ! R21 R(16,17) 1.5536 -DE/DX = 0.0 ! ! R22 R(16,19) 1.097 -DE/DX = 0.0 ! ! R23 R(16,23) 1.4251 -DE/DX = 0.0 ! ! R24 R(17,20) 1.097 -DE/DX = 0.0 ! ! R25 R(17,22) 1.4251 -DE/DX = 0.0 ! ! A1 A(2,1,6) 114.439 -DE/DX = 0.0 ! ! A2 A(2,1,7) 124.0522 -DE/DX = 0.0 ! ! A3 A(6,1,7) 121.5087 -DE/DX = 0.0 ! ! A4 A(1,2,3) 114.439 -DE/DX = 0.0 ! ! A5 A(1,2,8) 124.0522 -DE/DX = 0.0 ! ! A6 A(3,2,8) 121.5087 -DE/DX = 0.0 ! ! A7 A(2,3,4) 108.2579 -DE/DX = 0.0 ! ! A8 A(2,3,9) 112.5785 -DE/DX = 0.0 ! ! A9 A(2,3,17) 108.8312 -DE/DX = 0.0 ! ! A10 A(4,3,9) 111.0727 -DE/DX = 0.0 ! ! A11 A(4,3,17) 106.0813 -DE/DX = 0.0 ! ! A12 A(9,3,17) 109.7839 -DE/DX = 0.0 ! ! A13 A(3,4,5) 109.3711 -DE/DX = 0.0 ! ! A14 A(3,4,10) 109.2247 -DE/DX = 0.0 ! ! A15 A(3,4,14) 109.5385 -DE/DX = 0.0 ! ! A16 A(5,4,10) 110.981 -DE/DX = 0.0 ! ! A17 A(5,4,14) 110.8438 -DE/DX = 0.0 ! ! A18 A(10,4,14) 106.8351 -DE/DX = 0.0 ! ! A19 A(4,5,6) 109.3711 -DE/DX = 0.0 ! ! A20 A(4,5,11) 110.981 -DE/DX = 0.0 ! ! A21 A(4,5,13) 110.8438 -DE/DX = 0.0 ! ! A22 A(6,5,11) 109.2247 -DE/DX = 0.0 ! ! A23 A(6,5,13) 109.5385 -DE/DX = 0.0 ! ! A24 A(11,5,13) 106.8351 -DE/DX = 0.0 ! ! A25 A(1,6,5) 108.2579 -DE/DX = 0.0 ! ! A26 A(1,6,12) 112.5785 -DE/DX = 0.0 ! ! A27 A(1,6,16) 108.8312 -DE/DX = 0.0 ! ! A28 A(5,6,12) 111.0727 -DE/DX = 0.0 ! ! A29 A(5,6,16) 106.0813 -DE/DX = 0.0 ! ! A30 A(12,6,16) 109.7839 -DE/DX = 0.0 ! ! A31 A(18,15,21) 110.0645 -DE/DX = 0.0 ! ! A32 A(18,15,22) 110.5245 -DE/DX = 0.0 ! ! A33 A(18,15,23) 110.5245 -DE/DX = 0.0 ! ! A34 A(21,15,22) 108.8161 -DE/DX = 0.0 ! ! A35 A(21,15,23) 108.8161 -DE/DX = 0.0 ! ! A36 A(22,15,23) 108.0385 -DE/DX = 0.0 ! ! A37 A(6,16,17) 109.5229 -DE/DX = 0.0 ! ! A38 A(6,16,19) 109.3544 -DE/DX = 0.0 ! ! A39 A(6,16,23) 113.7459 -DE/DX = 0.0 ! ! A40 A(17,16,19) 111.9946 -DE/DX = 0.0 ! ! A41 A(17,16,23) 104.9243 -DE/DX = 0.0 ! ! A42 A(19,16,23) 107.2752 -DE/DX = 0.0 ! ! A43 A(3,17,16) 109.5229 -DE/DX = 0.0 ! ! A44 A(3,17,20) 109.3544 -DE/DX = 0.0 ! ! A45 A(3,17,22) 113.7459 -DE/DX = 0.0 ! ! A46 A(16,17,20) 111.9946 -DE/DX = 0.0 ! ! A47 A(16,17,22) 104.9243 -DE/DX = 0.0 ! ! A48 A(20,17,22) 107.2752 -DE/DX = 0.0 ! ! A49 A(15,22,17) 108.7597 -DE/DX = 0.0 ! ! A50 A(15,23,16) 108.7597 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 179.9493 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -179.9493 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 57.7534 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) -179.07 -DE/DX = 0.0 ! ! D7 D(2,1,6,16) -57.1247 -DE/DX = 0.0 ! ! D8 D(7,1,6,5) -122.2959 -DE/DX = 0.0 ! ! D9 D(7,1,6,12) 0.8807 -DE/DX = 0.0 ! ! D10 D(7,1,6,16) 122.826 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -57.7534 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) 179.07 -DE/DX = 0.0 ! ! D13 D(1,2,3,17) 57.1247 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) 122.2959 -DE/DX = 0.0 ! ! D15 D(8,2,3,9) -0.8807 -DE/DX = 0.0 ! ! D16 D(8,2,3,17) -122.826 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) 54.7047 -DE/DX = 0.0 ! ! D18 D(2,3,4,10) -66.9344 -DE/DX = 0.0 ! ! D19 D(2,3,4,14) 176.3722 -DE/DX = 0.0 ! ! D20 D(9,3,4,5) 178.788 -DE/DX = 0.0 ! ! D21 D(9,3,4,10) 57.1489 -DE/DX = 0.0 ! ! D22 D(9,3,4,14) -59.5445 -DE/DX = 0.0 ! ! D23 D(17,3,4,5) -61.9645 -DE/DX = 0.0 ! ! D24 D(17,3,4,10) 176.3964 -DE/DX = 0.0 ! ! D25 D(17,3,4,14) 59.703 -DE/DX = 0.0 ! ! D26 D(2,3,17,16) -54.2178 -DE/DX = 0.0 ! ! D27 D(2,3,17,20) -177.291 -DE/DX = 0.0 ! ! D28 D(2,3,17,22) 62.8156 -DE/DX = 0.0 ! ! D29 D(4,3,17,16) 62.0653 -DE/DX = 0.0 ! ! D30 D(4,3,17,20) -61.008 -DE/DX = 0.0 ! ! D31 D(4,3,17,22) 179.0986 -DE/DX = 0.0 ! ! D32 D(9,3,17,16) -177.8445 -DE/DX = 0.0 ! ! D33 D(9,3,17,20) 59.0823 -DE/DX = 0.0 ! ! D34 D(9,3,17,22) -60.8112 -DE/DX = 0.0 ! ! D35 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D36 D(3,4,5,11) -120.5737 -DE/DX = 0.0 ! ! D37 D(3,4,5,13) 120.8771 -DE/DX = 0.0 ! ! D38 D(10,4,5,6) 120.5737 -DE/DX = 0.0 ! ! D39 D(10,4,5,11) 0.0 -DE/DX = 0.0 ! ! D40 D(10,4,5,13) -118.5492 -DE/DX = 0.0 ! ! D41 D(14,4,5,6) -120.8771 -DE/DX = 0.0 ! ! D42 D(14,4,5,11) 118.5492 -DE/DX = 0.0 ! ! D43 D(14,4,5,13) 0.0 -DE/DX = 0.0 ! ! D44 D(4,5,6,1) -54.7047 -DE/DX = 0.0 ! ! D45 D(4,5,6,12) -178.788 -DE/DX = 0.0 ! ! D46 D(4,5,6,16) 61.9645 -DE/DX = 0.0 ! ! D47 D(11,5,6,1) 66.9344 -DE/DX = 0.0 ! ! D48 D(11,5,6,12) -57.1489 -DE/DX = 0.0 ! ! D49 D(11,5,6,16) -176.3964 -DE/DX = 0.0 ! ! D50 D(13,5,6,1) -176.3722 -DE/DX = 0.0 ! ! D51 D(13,5,6,12) 59.5445 -DE/DX = 0.0 ! ! D52 D(13,5,6,16) -59.703 -DE/DX = 0.0 ! ! D53 D(1,6,16,17) 54.2178 -DE/DX = 0.0 ! ! D54 D(1,6,16,19) 177.291 -DE/DX = 0.0 ! ! D55 D(1,6,16,23) -62.8156 -DE/DX = 0.0 ! ! D56 D(5,6,16,17) -62.0653 -DE/DX = 0.0 ! ! D57 D(5,6,16,19) 61.008 -DE/DX = 0.0 ! ! D58 D(5,6,16,23) -179.0986 -DE/DX = 0.0 ! ! D59 D(12,6,16,17) 177.8445 -DE/DX = 0.0 ! ! D60 D(12,6,16,19) -59.0823 -DE/DX = 0.0 ! ! D61 D(12,6,16,23) 60.8112 -DE/DX = 0.0 ! ! D62 D(18,15,22,17) 99.5947 -DE/DX = 0.0 ! ! D63 D(21,15,22,17) -139.4361 -DE/DX = 0.0 ! ! D64 D(23,15,22,17) -21.4458 -DE/DX = 0.0 ! ! D65 D(18,15,23,16) -99.5947 -DE/DX = 0.0 ! ! D66 D(21,15,23,16) 139.4361 -DE/DX = 0.0 ! ! D67 D(22,15,23,16) 21.4458 -DE/DX = 0.0 ! ! D68 D(6,16,17,3) 0.0 -DE/DX = 0.0 ! ! D69 D(6,16,17,20) 121.4962 -DE/DX = 0.0 ! ! D70 D(6,16,17,22) -122.4568 -DE/DX = 0.0 ! ! D71 D(19,16,17,3) -121.4962 -DE/DX = 0.0 ! ! D72 D(19,16,17,20) 0.0 -DE/DX = 0.0 ! ! D73 D(19,16,17,22) 116.047 -DE/DX = 0.0 ! ! D74 D(23,16,17,3) 122.4568 -DE/DX = 0.0 ! ! D75 D(23,16,17,20) -116.047 -DE/DX = 0.0 ! ! D76 D(23,16,17,22) 0.0 -DE/DX = 0.0 ! ! D77 D(6,16,23,15) 106.8313 -DE/DX = 0.0 ! ! D78 D(17,16,23,15) -12.8445 -DE/DX = 0.0 ! ! D79 D(19,16,23,15) -132.1058 -DE/DX = 0.0 ! ! D80 D(3,17,22,15) -106.8313 -DE/DX = 0.0 ! ! D81 D(16,17,22,15) 12.8445 -DE/DX = 0.0 ! ! D82 D(20,17,22,15) 132.1058 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.582856 0.883618 0.017502 2 6 0 -1.582857 2.222342 0.017504 3 6 0 -1.477666 2.847523 -1.354175 4 6 0 -0.171657 2.331010 -2.026899 5 6 0 -0.171655 0.774959 -2.026902 6 6 0 -1.477664 0.258441 -1.354179 7 1 0 -1.652492 0.275141 0.915137 8 1 0 -1.652494 2.830817 0.915141 9 1 0 -1.496724 3.940742 -1.320069 10 1 0 0.693046 2.722769 -1.482927 11 1 0 0.693048 0.383200 -1.482931 12 1 0 -1.496720 -0.834778 -1.320077 13 1 0 -0.106824 0.384467 -3.050470 14 1 0 -0.106826 2.721505 -3.050467 15 6 0 -4.554554 1.552979 -1.192915 16 6 0 -2.645582 0.776181 -2.230618 17 6 0 -2.645584 2.329784 -2.230616 18 1 0 -4.458441 1.552978 -0.097360 19 1 0 -2.550040 0.365318 -3.243326 20 1 0 -2.550042 2.740650 -3.243322 21 1 0 -5.613715 1.552979 -1.477721 22 8 0 -3.934053 2.696799 -1.744835 23 8 0 -3.934051 0.409162 -1.744838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338723 0.000000 3 C 2.397808 1.511099 0.000000 4 C 2.875066 2.486540 1.557243 0.000000 5 C 2.486540 2.875066 2.540423 1.556052 0.000000 6 C 1.511099 2.397808 2.589082 2.540423 1.557243 7 H 1.086666 2.145271 3.434748 3.882660 3.331409 8 H 2.145271 1.086666 2.276101 3.331409 3.882660 9 H 3.338042 2.179317 1.093917 2.201511 3.503942 10 H 3.288388 2.771544 2.178103 1.094117 2.199450 11 H 2.771544 3.288388 3.286559 2.199450 1.094117 12 H 2.179317 3.338042 3.682508 3.503942 2.201511 13 H 3.440971 3.868970 3.289875 2.200212 1.097442 14 H 3.868970 3.440971 2.184603 1.097442 2.200212 15 C 3.277826 3.277826 3.342018 4.528869 4.528869 16 C 2.488971 2.876599 2.534293 2.929045 2.482301 17 C 2.876599 2.488971 1.549269 2.482301 2.929045 18 H 2.954695 2.954695 3.484314 4.764973 4.764973 19 H 3.440506 3.875176 3.298518 3.316677 2.702630 20 H 3.875176 3.440506 2.174923 2.702630 3.316677 21 H 4.351041 4.351041 4.335666 5.524756 5.524756 22 O 3.452765 2.976419 2.491820 3.790645 4.234226 23 O 2.976419 3.452765 3.483109 4.234226 3.790645 6 7 8 9 10 6 C 0.000000 7 H 2.276101 0.000000 8 H 3.434748 2.555676 0.000000 9 H 3.682508 4.296166 2.500473 0.000000 10 H 3.286559 4.152487 3.356183 2.510991 0.000000 11 H 2.178103 3.356183 4.152487 4.180638 2.339569 12 H 1.093917 2.500473 4.296166 4.775520 4.180638 13 H 2.184603 4.257591 4.909154 4.192041 2.926541 14 H 3.289875 4.909154 4.257591 2.532317 1.759823 15 C 3.342018 3.807718 3.807718 3.881740 5.384220 16 C 1.549269 3.336622 3.886329 3.487610 3.936329 17 C 2.534293 3.886329 3.336622 2.178109 3.443824 18 H 3.484314 3.245206 3.245206 3.996023 5.461321 19 H 2.174923 4.255178 4.917023 4.194287 4.378834 20 H 3.298518 4.917023 4.255178 2.499720 3.690113 21 H 4.335666 4.801034 4.801034 4.761919 6.414333 22 O 3.483109 4.259742 3.506985 2.769186 4.634579 23 O 2.491820 3.506985 4.259742 4.311966 5.179904 11 12 13 14 15 11 H 0.000000 12 H 2.510991 0.000000 13 H 1.759823 2.532317 0.000000 14 H 2.926541 4.192041 2.337039 0.000000 15 C 5.384220 3.881740 4.959661 4.959661 0.000000 16 C 3.443824 2.178109 2.696459 3.301776 2.307470 17 C 3.936329 3.487610 3.301776 2.696459 2.307470 18 H 5.461321 3.996023 5.387286 5.387286 1.099762 19 H 3.690113 2.499720 2.450891 3.399722 3.103675 20 H 4.378834 4.194287 3.399722 2.450891 3.103675 21 H 6.414333 4.761919 5.845067 5.845067 1.096784 22 O 5.179904 4.311966 4.658246 4.043879 1.413492 23 O 4.634579 2.769186 4.043879 4.658246 1.413492 16 17 18 19 20 16 C 0.000000 17 C 1.553603 0.000000 18 H 2.905281 2.905281 0.000000 19 H 1.097048 2.212202 3.866475 0.000000 20 H 2.212202 1.097048 3.866475 2.375332 0.000000 21 H 3.159126 3.159126 1.800015 3.730147 3.730147 22 O 2.363243 1.425075 2.073037 3.097866 2.040312 23 O 1.425075 2.363243 2.073037 2.040312 3.097866 21 22 23 21 H 0.000000 22 O 2.049619 0.000000 23 O 2.049619 2.287637 0.000000 Stoichiometry C9H12O2 Framework group CS[SG(CH2),X(C8H10O2)] Deg. of freedom 33 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.479911 -0.632217 0.669362 2 6 0 1.479911 -0.632217 -0.669362 3 6 0 0.107783 -0.731394 -1.294541 4 6 0 -0.570660 -2.034441 -0.778026 5 6 0 -0.570660 -2.034441 0.778026 6 6 0 0.107783 -0.731394 1.294541 7 1 0 2.377843 -0.566517 1.277838 8 1 0 2.377843 -0.566517 -1.277838 9 1 0 0.141970 -0.712486 -2.387760 10 1 0 -0.030485 -2.901521 -1.169784 11 1 0 -0.030485 -2.901521 1.169784 12 1 0 0.141970 -0.712486 2.387760 13 1 0 -1.594502 -2.094784 1.168519 14 1 0 -1.594502 -2.094784 -1.168519 15 6 0 0.282533 2.344758 0.000000 16 6 0 -0.763528 0.440355 0.776801 17 6 0 -0.763528 0.440355 -0.776801 18 1 0 1.377656 2.243843 0.000000 19 1 0 -1.776644 0.349254 1.187666 20 1 0 -1.776644 0.349254 -1.187666 21 1 0 0.002373 3.405157 0.000000 22 8 0 -0.272103 1.726682 -1.143818 23 8 0 -0.272103 1.726682 1.143818 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0407748 1.1622541 1.0592023 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') Virtual (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A") (A") (A") (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A") (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A") (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A") The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.14800 -19.14799 -10.27033 -10.23773 -10.23754 Alpha occ. eigenvalues -- -10.19232 -10.19230 -10.18889 -10.18871 -10.18219 Alpha occ. eigenvalues -- -10.18134 -1.07899 -0.98862 -0.86327 -0.75196 Alpha occ. eigenvalues -- -0.75089 -0.74210 -0.63941 -0.61385 -0.59424 Alpha occ. eigenvalues -- -0.59283 -0.52868 -0.49917 -0.49708 -0.48278 Alpha occ. eigenvalues -- -0.46344 -0.43817 -0.42543 -0.41013 -0.40007 Alpha occ. eigenvalues -- -0.39243 -0.38053 -0.37714 -0.34873 -0.34495 Alpha occ. eigenvalues -- -0.32556 -0.30905 -0.30234 -0.26191 -0.25765 Alpha occ. eigenvalues -- -0.23219 Alpha virt. eigenvalues -- 0.01748 0.07617 0.09737 0.11676 0.12681 Alpha virt. eigenvalues -- 0.13941 0.14529 0.14550 0.16194 0.16359 Alpha virt. eigenvalues -- 0.16518 0.18412 0.18545 0.19512 0.20679 Alpha virt. eigenvalues -- 0.21162 0.22470 0.22839 0.23839 0.23982 Alpha virt. eigenvalues -- 0.25686 0.28437 0.31688 0.34495 0.41229 Alpha virt. eigenvalues -- 0.41458 0.48268 0.50700 0.52715 0.53560 Alpha virt. eigenvalues -- 0.54082 0.55994 0.56467 0.58144 0.59635 Alpha virt. eigenvalues -- 0.60765 0.61677 0.63711 0.63898 0.65524 Alpha virt. eigenvalues -- 0.68624 0.68654 0.70832 0.73029 0.75258 Alpha virt. eigenvalues -- 0.79420 0.80296 0.81773 0.82568 0.83885 Alpha virt. eigenvalues -- 0.84187 0.85425 0.85601 0.85729 0.87662 Alpha virt. eigenvalues -- 0.88861 0.88952 0.89935 0.91901 0.93155 Alpha virt. eigenvalues -- 0.94838 0.96236 0.96400 0.97721 1.00866 Alpha virt. eigenvalues -- 1.07005 1.10728 1.10839 1.14718 1.17859 Alpha virt. eigenvalues -- 1.19557 1.21597 1.27202 1.28476 1.30088 Alpha virt. eigenvalues -- 1.38523 1.39305 1.47972 1.49595 1.50326 Alpha virt. eigenvalues -- 1.56645 1.61879 1.63613 1.68136 1.70707 Alpha virt. eigenvalues -- 1.70783 1.71252 1.74657 1.74990 1.76173 Alpha virt. eigenvalues -- 1.79892 1.83456 1.85152 1.86530 1.87802 Alpha virt. eigenvalues -- 1.92829 1.95746 1.95931 1.99935 2.01313 Alpha virt. eigenvalues -- 2.02659 2.04311 2.04569 2.05991 2.11051 Alpha virt. eigenvalues -- 2.11797 2.13723 2.21862 2.22232 2.24538 Alpha virt. eigenvalues -- 2.25091 2.28198 2.28514 2.31064 2.36416 Alpha virt. eigenvalues -- 2.41741 2.42062 2.44678 2.45426 2.48373 Alpha virt. eigenvalues -- 2.49437 2.54685 2.58989 2.63039 2.66726 Alpha virt. eigenvalues -- 2.67460 2.69678 2.69991 2.70296 2.74319 Alpha virt. eigenvalues -- 2.81978 2.84353 2.87858 2.88833 2.93722 Alpha virt. eigenvalues -- 2.97036 3.14589 4.02869 4.18227 4.20394 Alpha virt. eigenvalues -- 4.27530 4.29376 4.41840 4.42206 4.56473 Alpha virt. eigenvalues -- 4.57009 4.72381 4.98116 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.941685 0.664743 -0.045469 -0.030767 -0.029882 0.360491 2 C 0.664743 4.941685 0.360491 -0.029882 -0.030767 -0.045469 3 C -0.045469 0.360491 5.082367 0.327558 -0.043915 0.008012 4 C -0.030767 -0.029882 0.327558 5.111678 0.351536 -0.043915 5 C -0.029882 -0.030767 -0.043915 0.351536 5.111678 0.327558 6 C 0.360491 -0.045469 0.008012 -0.043915 0.327558 5.082367 7 H 0.367825 -0.047094 0.005446 -0.000116 0.003025 -0.042706 8 H -0.047094 0.367825 -0.042706 0.003025 -0.000116 0.005446 9 H 0.006232 -0.036684 0.369224 -0.036563 0.005288 0.000148 10 H 0.002200 -0.004543 -0.025572 0.367226 -0.030264 0.001518 11 H -0.004543 0.002200 0.001518 -0.030264 0.367226 -0.025572 12 H -0.036684 0.006232 0.000148 0.005288 -0.036563 0.369224 13 H 0.005205 0.000968 0.001132 -0.032472 0.360617 -0.036322 14 H 0.000968 0.005205 -0.036322 0.360617 -0.032472 0.001132 15 C 0.001176 0.001176 0.000411 -0.000047 -0.000047 0.000411 16 C -0.026691 -0.028431 -0.048105 -0.016253 -0.033788 0.343237 17 C -0.028431 -0.026691 0.343237 -0.033788 -0.016253 -0.048105 18 H 0.001422 0.001422 0.002646 -0.000086 -0.000086 0.002646 19 H 0.005961 0.000872 0.002839 0.000491 0.000160 -0.064680 20 H 0.000872 0.005961 -0.064680 0.000160 0.000491 0.002839 21 H 0.000367 0.000367 -0.000444 0.000014 0.000014 -0.000444 22 O -0.000937 0.005344 -0.049857 0.002811 0.000215 0.000024 23 O 0.005344 -0.000937 0.000024 0.000215 0.002811 -0.049857 7 8 9 10 11 12 1 C 0.367825 -0.047094 0.006232 0.002200 -0.004543 -0.036684 2 C -0.047094 0.367825 -0.036684 -0.004543 0.002200 0.006232 3 C 0.005446 -0.042706 0.369224 -0.025572 0.001518 0.000148 4 C -0.000116 0.003025 -0.036563 0.367226 -0.030264 0.005288 5 C 0.003025 -0.000116 0.005288 -0.030264 0.367226 -0.036563 6 C -0.042706 0.005446 0.000148 0.001518 -0.025572 0.369224 7 H 0.592198 -0.006756 -0.000137 -0.000009 0.000506 -0.005660 8 H -0.006756 0.592198 -0.005660 0.000506 -0.000009 -0.000137 9 H -0.000137 -0.005660 0.606814 -0.002562 -0.000133 0.000001 10 H -0.000009 0.000506 -0.002562 0.583373 -0.009859 -0.000133 11 H 0.000506 -0.000009 -0.000133 -0.009859 0.583373 -0.002562 12 H -0.005660 -0.000137 0.000001 -0.000133 -0.002562 0.606814 13 H -0.000170 0.000018 -0.000157 0.004278 -0.036780 -0.001859 14 H 0.000018 -0.000170 -0.001859 -0.036780 0.004278 -0.000157 15 C -0.000082 -0.000082 -0.000365 0.000002 0.000002 -0.000365 16 C 0.002309 0.000063 0.005481 0.000220 0.003783 -0.037270 17 C 0.000063 0.002309 -0.037270 0.003783 0.000220 0.005481 18 H 0.000312 0.000312 0.000090 0.000001 0.000001 0.000090 19 H -0.000173 0.000019 -0.000193 0.000020 -0.000230 -0.003933 20 H 0.000019 -0.000173 -0.003933 -0.000230 0.000020 -0.000193 21 H -0.000003 -0.000003 -0.000004 0.000000 0.000000 -0.000004 22 O -0.000027 0.000133 0.000431 -0.000061 0.000001 -0.000065 23 O 0.000133 -0.000027 -0.000065 0.000001 -0.000061 0.000431 13 14 15 16 17 18 1 C 0.005205 0.000968 0.001176 -0.026691 -0.028431 0.001422 2 C 0.000968 0.005205 0.001176 -0.028431 -0.026691 0.001422 3 C 0.001132 -0.036322 0.000411 -0.048105 0.343237 0.002646 4 C -0.032472 0.360617 -0.000047 -0.016253 -0.033788 -0.000086 5 C 0.360617 -0.032472 -0.000047 -0.033788 -0.016253 -0.000086 6 C -0.036322 0.001132 0.000411 0.343237 -0.048105 0.002646 7 H -0.000170 0.000018 -0.000082 0.002309 0.000063 0.000312 8 H 0.000018 -0.000170 -0.000082 0.000063 0.002309 0.000312 9 H -0.000157 -0.001859 -0.000365 0.005481 -0.037270 0.000090 10 H 0.004278 -0.036780 0.000002 0.000220 0.003783 0.000001 11 H -0.036780 0.004278 0.000002 0.003783 0.000220 0.000001 12 H -0.001859 -0.000157 -0.000365 -0.037270 0.005481 0.000090 13 H 0.605970 -0.008681 -0.000008 -0.005205 0.001435 -0.000003 14 H -0.008681 0.605970 -0.000008 0.001435 -0.005205 -0.000003 15 C -0.000008 -0.000008 4.639500 -0.059580 -0.059580 0.358842 16 C -0.005205 0.001435 -0.059580 4.892596 0.331146 0.001240 17 C 0.001435 -0.005205 -0.059580 0.331146 4.892596 0.001240 18 H -0.000003 -0.000003 0.358842 0.001240 0.001240 0.673693 19 H 0.006535 -0.000441 0.006306 0.365727 -0.034816 -0.000527 20 H -0.000441 0.006535 0.006306 -0.034816 0.365727 -0.000527 21 H 0.000000 0.000000 0.364974 0.003248 0.003248 -0.069900 22 O 0.000001 0.000069 0.264807 -0.036354 0.246268 -0.049628 23 O 0.000069 0.000001 0.264807 0.246268 -0.036354 -0.049628 19 20 21 22 23 1 C 0.005961 0.000872 0.000367 -0.000937 0.005344 2 C 0.000872 0.005961 0.000367 0.005344 -0.000937 3 C 0.002839 -0.064680 -0.000444 -0.049857 0.000024 4 C 0.000491 0.000160 0.000014 0.002811 0.000215 5 C 0.000160 0.000491 0.000014 0.000215 0.002811 6 C -0.064680 0.002839 -0.000444 0.000024 -0.049857 7 H -0.000173 0.000019 -0.000003 -0.000027 0.000133 8 H 0.000019 -0.000173 -0.000003 0.000133 -0.000027 9 H -0.000193 -0.003933 -0.000004 0.000431 -0.000065 10 H 0.000020 -0.000230 0.000000 -0.000061 0.000001 11 H -0.000230 0.000020 0.000000 0.000001 -0.000061 12 H -0.003933 -0.000193 -0.000004 -0.000065 0.000431 13 H 0.006535 -0.000441 0.000000 0.000001 0.000069 14 H -0.000441 0.006535 0.000000 0.000069 0.000001 15 C 0.006306 0.006306 0.364974 0.264807 0.264807 16 C 0.365727 -0.034816 0.003248 -0.036354 0.246268 17 C -0.034816 0.365727 0.003248 0.246268 -0.036354 18 H -0.000527 -0.000527 -0.069900 -0.049628 -0.049628 19 H 0.627313 -0.005574 0.000261 0.002297 -0.041642 20 H -0.005574 0.627313 0.000261 -0.041642 0.002297 21 H 0.000261 0.000261 0.627443 -0.034086 -0.034086 22 O 0.002297 -0.041642 -0.034086 8.247657 -0.048659 23 O -0.041642 0.002297 -0.034086 -0.048659 8.247657 Mulliken charges: 1 1 C -0.113994 2 C -0.113994 3 C -0.147983 4 C -0.276466 5 C -0.276466 6 C -0.147983 7 H 0.131079 8 H 0.131079 9 H 0.131875 10 H 0.146886 11 H 0.146886 12 H 0.131875 13 H 0.135869 14 H 0.135869 15 C 0.211445 16 C 0.129740 17 C 0.129740 18 H 0.126430 19 H 0.133409 20 H 0.133409 21 H 0.138778 22 O -0.508741 23 O -0.508741 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.017085 2 C 0.017085 3 C -0.016108 4 C 0.006289 5 C 0.006289 6 C -0.016108 15 C 0.476653 16 C 0.263149 17 C 0.263149 22 O -0.508741 23 O -0.508741 Electronic spatial extent (au): = 1343.1298 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0873 Y= -1.6759 Z= 0.0000 Tot= 1.6782 Quadrupole moment (field-independent basis, Debye-Ang): XX= -62.1818 YY= -65.8805 ZZ= -66.7227 XY= 1.9471 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.7465 YY= -0.9522 ZZ= -1.7943 XY= 1.9471 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.2839 YYY= 21.3690 ZZZ= 0.0000 XYY= 3.2822 XXY= 5.0447 XXZ= 0.0000 XZZ= 1.6170 YZZ= -6.8175 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -349.6560 YYYY= -894.7650 ZZZZ= -445.5929 XXXY= -2.3184 XXXZ= 0.0000 YYYX= 5.4093 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -222.8247 XXZZ= -128.5660 YYZZ= -250.0613 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.8291 N-N= 6.749045609529D+02 E-N=-2.515049626066D+03 KE= 4.960199780504D+02 Symmetry A' KE= 2.701341310455D+02 Symmetry A" KE= 2.258858470049D+02 1|1| IMPERIAL COLLEGE-CHWS-264|FOpt|RB3LYP|6-31G(d)|C9H12O2|PTH115|07- Feb-2018|0||# opt=calcfc freq b3lyp/6-31g(d) geom=connectivity integra l=grid=ultrafine||Title Card Required||0,1|C,-1.5828560432,0.883618426 5,0.0175022166|C,-1.582857203,2.2223418561,0.0175042565|C,-1.477666470 4,2.8475233754,-1.354174811|C,-0.1716567235,2.3310104498,-2.0268992596 |C,-0.1716553754,0.7749585083,-2.0269016307|C,-1.4776642272,0.25844126 96,-1.3541787562|H,-1.6524922807,0.2751406328,0.9151369271|H,-1.652494 4949,2.8308167935,0.9151408214|H,-1.4967244903,3.9407423109,-1.3200693 064|H,0.6930461037,2.7227687428,-1.4829270259|H,0.6930481306,0.3832000 559,-1.4829305909|H,-1.4967203529,-0.8347778029,-1.3200765832|H,-0.106 8237089,0.3844666946,-3.0504701216|H,-0.1068257336,2.7215054952,-3.050 4665605|C,-4.5545540496,1.5529794111,-1.1929147594|C,-2.6455823701,0.7 761812193,-2.2306181883|C,-2.6455837161,2.329784073,-2.230615821|H,-4. 4584406568,1.552977825,-0.0973602296|H,-2.5500402809,0.3653181527,-3.2 43325693|H,-2.5500423388,2.7406503914,-3.2433220736|H,-5.6137146385,1. 5529789274,-1.4777212042|O,-3.9340533027,2.6967992384,-1.7448345583|O, -3.9340513207,0.4091623408,-1.7448380441||Version=EM64W-G09RevD.01|Sta te=1-A'|HF=-500.5857097|RMSD=2.668e-009|RMSF=1.806e-006|Dipole=0.65921 07,0.0000005,0.0372335|Quadrupole=-0.6951756,-1.334049,2.0292246,0.000 0028,-1.4596561,-0.0000064|PG=CS [SG(C1H2),X(C8H10O2)]||@ IF MATHEMATICALLY YOU END UP WITH THE INCORRECT ANSWER, TRY MULTIPLYING BY THE PAGE NUMBER. Job cpu time: 0 days 0 hours 17 minutes 49.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 07 10:22:01 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 2\pth115-ex2-exo-prod-b3lyp.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.5828560432,0.8836184265,0.0175022166 C,0,-1.582857203,2.2223418561,0.0175042565 C,0,-1.4776664704,2.8475233754,-1.354174811 C,0,-0.1716567235,2.3310104498,-2.0268992596 C,0,-0.1716553754,0.7749585083,-2.0269016307 C,0,-1.4776642272,0.2584412696,-1.3541787562 H,0,-1.6524922807,0.2751406328,0.9151369271 H,0,-1.6524944949,2.8308167935,0.9151408214 H,0,-1.4967244903,3.9407423109,-1.3200693064 H,0,0.6930461037,2.7227687428,-1.4829270259 H,0,0.6930481306,0.3832000559,-1.4829305909 H,0,-1.4967203529,-0.8347778029,-1.3200765832 H,0,-0.1068237089,0.3844666946,-3.0504701216 H,0,-0.1068257336,2.7215054952,-3.0504665605 C,0,-4.5545540496,1.5529794111,-1.1929147594 C,0,-2.6455823701,0.7761812193,-2.2306181883 C,0,-2.6455837161,2.329784073,-2.230615821 H,0,-4.4584406568,1.552977825,-0.0973602296 H,0,-2.5500402809,0.3653181527,-3.243325693 H,0,-2.5500423388,2.7406503914,-3.2433220736 H,0,-5.6137146385,1.5529789274,-1.4777212042 O,0,-3.9340533027,2.6967992384,-1.7448345583 O,0,-3.9340513207,0.4091623408,-1.7448380441 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3387 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5111 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0867 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.5111 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0867 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.5572 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0939 calculate D2E/DX2 analytically ! ! R8 R(3,17) 1.5493 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5561 calculate D2E/DX2 analytically ! ! R10 R(4,10) 1.0941 calculate D2E/DX2 analytically ! ! R11 R(4,14) 1.0974 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.5572 calculate D2E/DX2 analytically ! ! R13 R(5,11) 1.0941 calculate D2E/DX2 analytically ! ! R14 R(5,13) 1.0974 calculate D2E/DX2 analytically ! ! R15 R(6,12) 1.0939 calculate D2E/DX2 analytically ! ! R16 R(6,16) 1.5493 calculate D2E/DX2 analytically ! ! R17 R(15,18) 1.0998 calculate D2E/DX2 analytically ! ! R18 R(15,21) 1.0968 calculate D2E/DX2 analytically ! ! R19 R(15,22) 1.4135 calculate D2E/DX2 analytically ! ! R20 R(15,23) 1.4135 calculate D2E/DX2 analytically ! ! R21 R(16,17) 1.5536 calculate D2E/DX2 analytically ! ! R22 R(16,19) 1.097 calculate D2E/DX2 analytically ! ! R23 R(16,23) 1.4251 calculate D2E/DX2 analytically ! ! R24 R(17,20) 1.097 calculate D2E/DX2 analytically ! ! R25 R(17,22) 1.4251 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 114.439 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 124.0522 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 121.5087 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 114.439 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 124.0522 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 121.5087 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 108.2579 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 112.5785 calculate D2E/DX2 analytically ! ! A9 A(2,3,17) 108.8312 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 111.0727 calculate D2E/DX2 analytically ! ! A11 A(4,3,17) 106.0813 calculate D2E/DX2 analytically ! ! A12 A(9,3,17) 109.7839 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 109.3711 calculate D2E/DX2 analytically ! ! A14 A(3,4,10) 109.2247 calculate D2E/DX2 analytically ! ! A15 A(3,4,14) 109.5385 calculate D2E/DX2 analytically ! ! A16 A(5,4,10) 110.981 calculate D2E/DX2 analytically ! ! A17 A(5,4,14) 110.8438 calculate D2E/DX2 analytically ! ! A18 A(10,4,14) 106.8351 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 109.3711 calculate D2E/DX2 analytically ! ! A20 A(4,5,11) 110.981 calculate D2E/DX2 analytically ! ! A21 A(4,5,13) 110.8438 calculate D2E/DX2 analytically ! ! A22 A(6,5,11) 109.2247 calculate D2E/DX2 analytically ! ! A23 A(6,5,13) 109.5385 calculate D2E/DX2 analytically ! ! A24 A(11,5,13) 106.8351 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 108.2579 calculate D2E/DX2 analytically ! ! A26 A(1,6,12) 112.5785 calculate D2E/DX2 analytically ! ! A27 A(1,6,16) 108.8312 calculate D2E/DX2 analytically ! ! A28 A(5,6,12) 111.0727 calculate D2E/DX2 analytically ! ! A29 A(5,6,16) 106.0813 calculate D2E/DX2 analytically ! ! A30 A(12,6,16) 109.7839 calculate D2E/DX2 analytically ! ! A31 A(18,15,21) 110.0645 calculate D2E/DX2 analytically ! ! A32 A(18,15,22) 110.5245 calculate D2E/DX2 analytically ! ! A33 A(18,15,23) 110.5245 calculate D2E/DX2 analytically ! ! A34 A(21,15,22) 108.8161 calculate D2E/DX2 analytically ! ! A35 A(21,15,23) 108.8161 calculate D2E/DX2 analytically ! ! A36 A(22,15,23) 108.0385 calculate D2E/DX2 analytically ! ! A37 A(6,16,17) 109.5229 calculate D2E/DX2 analytically ! ! A38 A(6,16,19) 109.3544 calculate D2E/DX2 analytically ! ! A39 A(6,16,23) 113.7459 calculate D2E/DX2 analytically ! ! A40 A(17,16,19) 111.9946 calculate D2E/DX2 analytically ! ! A41 A(17,16,23) 104.9243 calculate D2E/DX2 analytically ! ! A42 A(19,16,23) 107.2752 calculate D2E/DX2 analytically ! ! A43 A(3,17,16) 109.5229 calculate D2E/DX2 analytically ! ! A44 A(3,17,20) 109.3544 calculate D2E/DX2 analytically ! ! A45 A(3,17,22) 113.7459 calculate D2E/DX2 analytically ! ! A46 A(16,17,20) 111.9946 calculate D2E/DX2 analytically ! ! A47 A(16,17,22) 104.9243 calculate D2E/DX2 analytically ! ! A48 A(20,17,22) 107.2752 calculate D2E/DX2 analytically ! ! A49 A(15,22,17) 108.7597 calculate D2E/DX2 analytically ! ! A50 A(15,23,16) 108.7597 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 179.9493 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -179.9493 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 57.7534 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) -179.07 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,16) -57.1247 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,5) -122.2959 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,12) 0.8807 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,16) 122.826 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) -57.7534 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,9) 179.07 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,17) 57.1247 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,4) 122.2959 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,9) -0.8807 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,17) -122.826 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) 54.7047 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,10) -66.9344 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,14) 176.3722 calculate D2E/DX2 analytically ! ! D20 D(9,3,4,5) 178.788 calculate D2E/DX2 analytically ! ! D21 D(9,3,4,10) 57.1489 calculate D2E/DX2 analytically ! ! D22 D(9,3,4,14) -59.5445 calculate D2E/DX2 analytically ! ! D23 D(17,3,4,5) -61.9645 calculate D2E/DX2 analytically ! ! D24 D(17,3,4,10) 176.3964 calculate D2E/DX2 analytically ! ! D25 D(17,3,4,14) 59.703 calculate D2E/DX2 analytically ! ! D26 D(2,3,17,16) -54.2178 calculate D2E/DX2 analytically ! ! D27 D(2,3,17,20) -177.291 calculate D2E/DX2 analytically ! ! D28 D(2,3,17,22) 62.8156 calculate D2E/DX2 analytically ! ! D29 D(4,3,17,16) 62.0653 calculate D2E/DX2 analytically ! ! D30 D(4,3,17,20) -61.008 calculate D2E/DX2 analytically ! ! D31 D(4,3,17,22) 179.0986 calculate D2E/DX2 analytically ! ! D32 D(9,3,17,16) -177.8445 calculate D2E/DX2 analytically ! ! D33 D(9,3,17,20) 59.0823 calculate D2E/DX2 analytically ! ! D34 D(9,3,17,22) -60.8112 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,6) 0.0 calculate D2E/DX2 analytically ! ! D36 D(3,4,5,11) -120.5737 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,13) 120.8771 calculate D2E/DX2 analytically ! ! D38 D(10,4,5,6) 120.5737 calculate D2E/DX2 analytically ! ! D39 D(10,4,5,11) 0.0 calculate D2E/DX2 analytically ! ! D40 D(10,4,5,13) -118.5492 calculate D2E/DX2 analytically ! ! D41 D(14,4,5,6) -120.8771 calculate D2E/DX2 analytically ! ! D42 D(14,4,5,11) 118.5492 calculate D2E/DX2 analytically ! ! D43 D(14,4,5,13) 0.0 calculate D2E/DX2 analytically ! ! D44 D(4,5,6,1) -54.7047 calculate D2E/DX2 analytically ! ! D45 D(4,5,6,12) -178.788 calculate D2E/DX2 analytically ! ! D46 D(4,5,6,16) 61.9645 calculate D2E/DX2 analytically ! ! D47 D(11,5,6,1) 66.9344 calculate D2E/DX2 analytically ! ! D48 D(11,5,6,12) -57.1489 calculate D2E/DX2 analytically ! ! D49 D(11,5,6,16) -176.3964 calculate D2E/DX2 analytically ! ! D50 D(13,5,6,1) -176.3722 calculate D2E/DX2 analytically ! ! D51 D(13,5,6,12) 59.5445 calculate D2E/DX2 analytically ! ! D52 D(13,5,6,16) -59.703 calculate D2E/DX2 analytically ! ! D53 D(1,6,16,17) 54.2178 calculate D2E/DX2 analytically ! ! D54 D(1,6,16,19) 177.291 calculate D2E/DX2 analytically ! ! D55 D(1,6,16,23) -62.8156 calculate D2E/DX2 analytically ! ! D56 D(5,6,16,17) -62.0653 calculate D2E/DX2 analytically ! ! D57 D(5,6,16,19) 61.008 calculate D2E/DX2 analytically ! ! D58 D(5,6,16,23) -179.0986 calculate D2E/DX2 analytically ! ! D59 D(12,6,16,17) 177.8445 calculate D2E/DX2 analytically ! ! D60 D(12,6,16,19) -59.0823 calculate D2E/DX2 analytically ! ! D61 D(12,6,16,23) 60.8112 calculate D2E/DX2 analytically ! ! D62 D(18,15,22,17) 99.5947 calculate D2E/DX2 analytically ! ! D63 D(21,15,22,17) -139.4361 calculate D2E/DX2 analytically ! ! D64 D(23,15,22,17) -21.4458 calculate D2E/DX2 analytically ! ! D65 D(18,15,23,16) -99.5947 calculate D2E/DX2 analytically ! ! D66 D(21,15,23,16) 139.4361 calculate D2E/DX2 analytically ! ! D67 D(22,15,23,16) 21.4458 calculate D2E/DX2 analytically ! ! D68 D(6,16,17,3) 0.0 calculate D2E/DX2 analytically ! ! D69 D(6,16,17,20) 121.4962 calculate D2E/DX2 analytically ! ! D70 D(6,16,17,22) -122.4568 calculate D2E/DX2 analytically ! ! D71 D(19,16,17,3) -121.4962 calculate D2E/DX2 analytically ! ! D72 D(19,16,17,20) 0.0 calculate D2E/DX2 analytically ! ! D73 D(19,16,17,22) 116.047 calculate D2E/DX2 analytically ! ! D74 D(23,16,17,3) 122.4568 calculate D2E/DX2 analytically ! ! D75 D(23,16,17,20) -116.047 calculate D2E/DX2 analytically ! ! D76 D(23,16,17,22) 0.0 calculate D2E/DX2 analytically ! ! D77 D(6,16,23,15) 106.8313 calculate D2E/DX2 analytically ! ! D78 D(17,16,23,15) -12.8445 calculate D2E/DX2 analytically ! ! D79 D(19,16,23,15) -132.1058 calculate D2E/DX2 analytically ! ! D80 D(3,17,22,15) -106.8313 calculate D2E/DX2 analytically ! ! D81 D(16,17,22,15) 12.8445 calculate D2E/DX2 analytically ! ! D82 D(20,17,22,15) 132.1058 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.582856 0.883618 0.017502 2 6 0 -1.582857 2.222342 0.017504 3 6 0 -1.477666 2.847523 -1.354175 4 6 0 -0.171657 2.331010 -2.026899 5 6 0 -0.171655 0.774959 -2.026902 6 6 0 -1.477664 0.258441 -1.354179 7 1 0 -1.652492 0.275141 0.915137 8 1 0 -1.652494 2.830817 0.915141 9 1 0 -1.496724 3.940742 -1.320069 10 1 0 0.693046 2.722769 -1.482927 11 1 0 0.693048 0.383200 -1.482931 12 1 0 -1.496720 -0.834778 -1.320077 13 1 0 -0.106824 0.384467 -3.050470 14 1 0 -0.106826 2.721505 -3.050467 15 6 0 -4.554554 1.552979 -1.192915 16 6 0 -2.645582 0.776181 -2.230618 17 6 0 -2.645584 2.329784 -2.230616 18 1 0 -4.458441 1.552978 -0.097360 19 1 0 -2.550040 0.365318 -3.243326 20 1 0 -2.550042 2.740650 -3.243322 21 1 0 -5.613715 1.552979 -1.477721 22 8 0 -3.934053 2.696799 -1.744835 23 8 0 -3.934051 0.409162 -1.744838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338723 0.000000 3 C 2.397808 1.511099 0.000000 4 C 2.875066 2.486540 1.557243 0.000000 5 C 2.486540 2.875066 2.540423 1.556052 0.000000 6 C 1.511099 2.397808 2.589082 2.540423 1.557243 7 H 1.086666 2.145271 3.434748 3.882660 3.331409 8 H 2.145271 1.086666 2.276101 3.331409 3.882660 9 H 3.338042 2.179317 1.093917 2.201511 3.503942 10 H 3.288388 2.771544 2.178103 1.094117 2.199450 11 H 2.771544 3.288388 3.286559 2.199450 1.094117 12 H 2.179317 3.338042 3.682508 3.503942 2.201511 13 H 3.440971 3.868970 3.289875 2.200212 1.097442 14 H 3.868970 3.440971 2.184603 1.097442 2.200212 15 C 3.277826 3.277826 3.342018 4.528869 4.528869 16 C 2.488971 2.876599 2.534293 2.929045 2.482301 17 C 2.876599 2.488971 1.549269 2.482301 2.929045 18 H 2.954695 2.954695 3.484314 4.764973 4.764973 19 H 3.440506 3.875176 3.298518 3.316677 2.702630 20 H 3.875176 3.440506 2.174923 2.702630 3.316677 21 H 4.351041 4.351041 4.335666 5.524756 5.524756 22 O 3.452765 2.976419 2.491820 3.790645 4.234226 23 O 2.976419 3.452765 3.483109 4.234226 3.790645 6 7 8 9 10 6 C 0.000000 7 H 2.276101 0.000000 8 H 3.434748 2.555676 0.000000 9 H 3.682508 4.296166 2.500473 0.000000 10 H 3.286559 4.152487 3.356183 2.510991 0.000000 11 H 2.178103 3.356183 4.152487 4.180638 2.339569 12 H 1.093917 2.500473 4.296166 4.775520 4.180638 13 H 2.184603 4.257591 4.909154 4.192041 2.926541 14 H 3.289875 4.909154 4.257591 2.532317 1.759823 15 C 3.342018 3.807718 3.807718 3.881740 5.384220 16 C 1.549269 3.336622 3.886329 3.487610 3.936329 17 C 2.534293 3.886329 3.336622 2.178109 3.443824 18 H 3.484314 3.245206 3.245206 3.996023 5.461321 19 H 2.174923 4.255178 4.917023 4.194287 4.378834 20 H 3.298518 4.917023 4.255178 2.499720 3.690113 21 H 4.335666 4.801034 4.801034 4.761919 6.414333 22 O 3.483109 4.259742 3.506985 2.769186 4.634579 23 O 2.491820 3.506985 4.259742 4.311966 5.179904 11 12 13 14 15 11 H 0.000000 12 H 2.510991 0.000000 13 H 1.759823 2.532317 0.000000 14 H 2.926541 4.192041 2.337039 0.000000 15 C 5.384220 3.881740 4.959661 4.959661 0.000000 16 C 3.443824 2.178109 2.696459 3.301776 2.307470 17 C 3.936329 3.487610 3.301776 2.696459 2.307470 18 H 5.461321 3.996023 5.387286 5.387286 1.099762 19 H 3.690113 2.499720 2.450891 3.399722 3.103675 20 H 4.378834 4.194287 3.399722 2.450891 3.103675 21 H 6.414333 4.761919 5.845067 5.845067 1.096784 22 O 5.179904 4.311966 4.658246 4.043879 1.413492 23 O 4.634579 2.769186 4.043879 4.658246 1.413492 16 17 18 19 20 16 C 0.000000 17 C 1.553603 0.000000 18 H 2.905281 2.905281 0.000000 19 H 1.097048 2.212202 3.866475 0.000000 20 H 2.212202 1.097048 3.866475 2.375332 0.000000 21 H 3.159126 3.159126 1.800015 3.730147 3.730147 22 O 2.363243 1.425075 2.073037 3.097866 2.040312 23 O 1.425075 2.363243 2.073037 2.040312 3.097866 21 22 23 21 H 0.000000 22 O 2.049619 0.000000 23 O 2.049619 2.287637 0.000000 Stoichiometry C9H12O2 Framework group CS[SG(CH2),X(C8H10O2)] Deg. of freedom 33 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.479911 -0.632217 0.669362 2 6 0 1.479911 -0.632217 -0.669362 3 6 0 0.107783 -0.731394 -1.294541 4 6 0 -0.570660 -2.034441 -0.778026 5 6 0 -0.570660 -2.034441 0.778026 6 6 0 0.107783 -0.731394 1.294541 7 1 0 2.377843 -0.566517 1.277838 8 1 0 2.377843 -0.566517 -1.277838 9 1 0 0.141970 -0.712486 -2.387760 10 1 0 -0.030485 -2.901521 -1.169784 11 1 0 -0.030485 -2.901521 1.169784 12 1 0 0.141970 -0.712486 2.387760 13 1 0 -1.594502 -2.094784 1.168519 14 1 0 -1.594502 -2.094784 -1.168519 15 6 0 0.282533 2.344758 0.000000 16 6 0 -0.763528 0.440355 0.776801 17 6 0 -0.763528 0.440355 -0.776801 18 1 0 1.377656 2.243843 0.000000 19 1 0 -1.776644 0.349254 1.187666 20 1 0 -1.776644 0.349254 -1.187666 21 1 0 0.002373 3.405157 0.000000 22 8 0 -0.272103 1.726682 -1.143818 23 8 0 -0.272103 1.726682 1.143818 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0407748 1.1622541 1.0592023 Standard basis: 6-31G(d) (6D, 7F) There are 100 symmetry adapted cartesian basis functions of A' symmetry. There are 89 symmetry adapted cartesian basis functions of A" symmetry. There are 100 symmetry adapted basis functions of A' symmetry. There are 89 symmetry adapted basis functions of A" symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.9045609529 Hartrees. NAtoms= 23 NActive= 23 NUniq= 13 SFac= 3.13D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 6.36D-04 NBF= 100 89 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 100 89 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 2\pth115-ex2-exo-prod-b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') Virtual (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A") (A") (A") (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A") (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A") (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=241976939. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.585709666 A.U. after 1 cycles NFock= 1 Conv=0.14D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=241857311. There are 42 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 42. 42 vectors produced by pass 0 Test12= 1.44D-14 2.38D-09 XBig12= 7.50D+01 3.70D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 1.44D-14 2.38D-09 XBig12= 2.11D+01 1.21D+00. 42 vectors produced by pass 2 Test12= 1.44D-14 2.38D-09 XBig12= 3.00D-01 7.43D-02. 42 vectors produced by pass 3 Test12= 1.44D-14 2.38D-09 XBig12= 2.48D-03 8.58D-03. 42 vectors produced by pass 4 Test12= 1.44D-14 2.38D-09 XBig12= 9.45D-06 4.53D-04. 42 vectors produced by pass 5 Test12= 1.44D-14 2.38D-09 XBig12= 1.25D-08 1.23D-05. 11 vectors produced by pass 6 Test12= 1.44D-14 2.38D-09 XBig12= 1.39D-11 4.06D-07. 3 vectors produced by pass 7 Test12= 1.44D-14 2.38D-09 XBig12= 2.05D-14 2.19D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 266 with 42 vectors. Isotropic polarizability for W= 0.000000 88.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') Virtual (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A") (A") (A") (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A") (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A") (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A") The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.14800 -19.14799 -10.27033 -10.23773 -10.23754 Alpha occ. eigenvalues -- -10.19232 -10.19230 -10.18889 -10.18871 -10.18219 Alpha occ. eigenvalues -- -10.18134 -1.07899 -0.98862 -0.86327 -0.75196 Alpha occ. eigenvalues -- -0.75089 -0.74210 -0.63941 -0.61385 -0.59424 Alpha occ. eigenvalues -- -0.59283 -0.52868 -0.49917 -0.49708 -0.48278 Alpha occ. eigenvalues -- -0.46344 -0.43817 -0.42543 -0.41013 -0.40007 Alpha occ. eigenvalues -- -0.39243 -0.38053 -0.37714 -0.34873 -0.34495 Alpha occ. eigenvalues -- -0.32556 -0.30905 -0.30234 -0.26191 -0.25765 Alpha occ. eigenvalues -- -0.23219 Alpha virt. eigenvalues -- 0.01748 0.07617 0.09737 0.11676 0.12681 Alpha virt. eigenvalues -- 0.13941 0.14529 0.14550 0.16194 0.16359 Alpha virt. eigenvalues -- 0.16518 0.18412 0.18545 0.19512 0.20679 Alpha virt. eigenvalues -- 0.21162 0.22470 0.22839 0.23839 0.23982 Alpha virt. eigenvalues -- 0.25686 0.28437 0.31688 0.34495 0.41229 Alpha virt. eigenvalues -- 0.41458 0.48268 0.50700 0.52715 0.53560 Alpha virt. eigenvalues -- 0.54082 0.55994 0.56467 0.58144 0.59635 Alpha virt. eigenvalues -- 0.60765 0.61677 0.63711 0.63898 0.65524 Alpha virt. eigenvalues -- 0.68624 0.68654 0.70832 0.73029 0.75258 Alpha virt. eigenvalues -- 0.79420 0.80296 0.81773 0.82568 0.83885 Alpha virt. eigenvalues -- 0.84187 0.85425 0.85601 0.85729 0.87662 Alpha virt. eigenvalues -- 0.88861 0.88952 0.89935 0.91901 0.93155 Alpha virt. eigenvalues -- 0.94838 0.96236 0.96400 0.97721 1.00866 Alpha virt. eigenvalues -- 1.07005 1.10728 1.10839 1.14718 1.17859 Alpha virt. eigenvalues -- 1.19557 1.21597 1.27202 1.28476 1.30088 Alpha virt. eigenvalues -- 1.38523 1.39305 1.47972 1.49595 1.50326 Alpha virt. eigenvalues -- 1.56645 1.61879 1.63613 1.68136 1.70707 Alpha virt. eigenvalues -- 1.70783 1.71252 1.74657 1.74990 1.76173 Alpha virt. eigenvalues -- 1.79892 1.83456 1.85152 1.86530 1.87802 Alpha virt. eigenvalues -- 1.92829 1.95746 1.95931 1.99935 2.01313 Alpha virt. eigenvalues -- 2.02659 2.04311 2.04569 2.05991 2.11051 Alpha virt. eigenvalues -- 2.11797 2.13723 2.21862 2.22232 2.24538 Alpha virt. eigenvalues -- 2.25091 2.28198 2.28514 2.31064 2.36416 Alpha virt. eigenvalues -- 2.41741 2.42062 2.44678 2.45426 2.48373 Alpha virt. eigenvalues -- 2.49437 2.54685 2.58989 2.63039 2.66726 Alpha virt. eigenvalues -- 2.67460 2.69678 2.69991 2.70296 2.74319 Alpha virt. eigenvalues -- 2.81978 2.84353 2.87858 2.88833 2.93722 Alpha virt. eigenvalues -- 2.97036 3.14589 4.02869 4.18227 4.20394 Alpha virt. eigenvalues -- 4.27530 4.29376 4.41840 4.42206 4.56473 Alpha virt. eigenvalues -- 4.57009 4.72381 4.98116 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.941685 0.664743 -0.045469 -0.030767 -0.029882 0.360491 2 C 0.664743 4.941685 0.360491 -0.029882 -0.030767 -0.045469 3 C -0.045469 0.360491 5.082367 0.327558 -0.043915 0.008012 4 C -0.030767 -0.029882 0.327558 5.111679 0.351536 -0.043915 5 C -0.029882 -0.030767 -0.043915 0.351536 5.111679 0.327558 6 C 0.360491 -0.045469 0.008012 -0.043915 0.327558 5.082367 7 H 0.367825 -0.047094 0.005446 -0.000116 0.003025 -0.042706 8 H -0.047094 0.367825 -0.042706 0.003025 -0.000116 0.005446 9 H 0.006232 -0.036684 0.369224 -0.036563 0.005288 0.000148 10 H 0.002200 -0.004543 -0.025572 0.367226 -0.030264 0.001518 11 H -0.004543 0.002200 0.001518 -0.030264 0.367226 -0.025572 12 H -0.036684 0.006232 0.000148 0.005288 -0.036563 0.369224 13 H 0.005205 0.000968 0.001132 -0.032472 0.360617 -0.036322 14 H 0.000968 0.005205 -0.036322 0.360617 -0.032472 0.001132 15 C 0.001176 0.001176 0.000411 -0.000047 -0.000047 0.000411 16 C -0.026691 -0.028431 -0.048105 -0.016253 -0.033788 0.343237 17 C -0.028431 -0.026691 0.343237 -0.033788 -0.016253 -0.048105 18 H 0.001422 0.001422 0.002646 -0.000086 -0.000086 0.002646 19 H 0.005961 0.000872 0.002839 0.000491 0.000160 -0.064680 20 H 0.000872 0.005961 -0.064680 0.000160 0.000491 0.002839 21 H 0.000367 0.000367 -0.000444 0.000014 0.000014 -0.000444 22 O -0.000937 0.005344 -0.049857 0.002811 0.000215 0.000024 23 O 0.005344 -0.000937 0.000024 0.000215 0.002811 -0.049857 7 8 9 10 11 12 1 C 0.367825 -0.047094 0.006232 0.002200 -0.004543 -0.036684 2 C -0.047094 0.367825 -0.036684 -0.004543 0.002200 0.006232 3 C 0.005446 -0.042706 0.369224 -0.025572 0.001518 0.000148 4 C -0.000116 0.003025 -0.036563 0.367226 -0.030264 0.005288 5 C 0.003025 -0.000116 0.005288 -0.030264 0.367226 -0.036563 6 C -0.042706 0.005446 0.000148 0.001518 -0.025572 0.369224 7 H 0.592198 -0.006756 -0.000137 -0.000009 0.000506 -0.005660 8 H -0.006756 0.592198 -0.005660 0.000506 -0.000009 -0.000137 9 H -0.000137 -0.005660 0.606814 -0.002562 -0.000133 0.000001 10 H -0.000009 0.000506 -0.002562 0.583372 -0.009859 -0.000133 11 H 0.000506 -0.000009 -0.000133 -0.009859 0.583372 -0.002562 12 H -0.005660 -0.000137 0.000001 -0.000133 -0.002562 0.606814 13 H -0.000170 0.000018 -0.000157 0.004278 -0.036780 -0.001859 14 H 0.000018 -0.000170 -0.001859 -0.036780 0.004278 -0.000157 15 C -0.000082 -0.000082 -0.000365 0.000002 0.000002 -0.000365 16 C 0.002309 0.000063 0.005481 0.000220 0.003783 -0.037270 17 C 0.000063 0.002309 -0.037270 0.003783 0.000220 0.005481 18 H 0.000312 0.000312 0.000090 0.000001 0.000001 0.000090 19 H -0.000173 0.000019 -0.000193 0.000020 -0.000230 -0.003933 20 H 0.000019 -0.000173 -0.003933 -0.000230 0.000020 -0.000193 21 H -0.000003 -0.000003 -0.000004 0.000000 0.000000 -0.000004 22 O -0.000027 0.000133 0.000431 -0.000061 0.000001 -0.000065 23 O 0.000133 -0.000027 -0.000065 0.000001 -0.000061 0.000431 13 14 15 16 17 18 1 C 0.005205 0.000968 0.001176 -0.026691 -0.028431 0.001422 2 C 0.000968 0.005205 0.001176 -0.028431 -0.026691 0.001422 3 C 0.001132 -0.036322 0.000411 -0.048105 0.343237 0.002646 4 C -0.032472 0.360617 -0.000047 -0.016253 -0.033788 -0.000086 5 C 0.360617 -0.032472 -0.000047 -0.033788 -0.016253 -0.000086 6 C -0.036322 0.001132 0.000411 0.343237 -0.048105 0.002646 7 H -0.000170 0.000018 -0.000082 0.002309 0.000063 0.000312 8 H 0.000018 -0.000170 -0.000082 0.000063 0.002309 0.000312 9 H -0.000157 -0.001859 -0.000365 0.005481 -0.037270 0.000090 10 H 0.004278 -0.036780 0.000002 0.000220 0.003783 0.000001 11 H -0.036780 0.004278 0.000002 0.003783 0.000220 0.000001 12 H -0.001859 -0.000157 -0.000365 -0.037270 0.005481 0.000090 13 H 0.605970 -0.008681 -0.000008 -0.005205 0.001435 -0.000003 14 H -0.008681 0.605970 -0.000008 0.001435 -0.005205 -0.000003 15 C -0.000008 -0.000008 4.639500 -0.059580 -0.059580 0.358842 16 C -0.005205 0.001435 -0.059580 4.892596 0.331146 0.001240 17 C 0.001435 -0.005205 -0.059580 0.331146 4.892596 0.001240 18 H -0.000003 -0.000003 0.358842 0.001240 0.001240 0.673693 19 H 0.006535 -0.000441 0.006306 0.365727 -0.034816 -0.000527 20 H -0.000441 0.006535 0.006306 -0.034816 0.365727 -0.000527 21 H 0.000000 0.000000 0.364974 0.003248 0.003248 -0.069900 22 O 0.000001 0.000069 0.264807 -0.036354 0.246268 -0.049628 23 O 0.000069 0.000001 0.264807 0.246268 -0.036354 -0.049628 19 20 21 22 23 1 C 0.005961 0.000872 0.000367 -0.000937 0.005344 2 C 0.000872 0.005961 0.000367 0.005344 -0.000937 3 C 0.002839 -0.064680 -0.000444 -0.049857 0.000024 4 C 0.000491 0.000160 0.000014 0.002811 0.000215 5 C 0.000160 0.000491 0.000014 0.000215 0.002811 6 C -0.064680 0.002839 -0.000444 0.000024 -0.049857 7 H -0.000173 0.000019 -0.000003 -0.000027 0.000133 8 H 0.000019 -0.000173 -0.000003 0.000133 -0.000027 9 H -0.000193 -0.003933 -0.000004 0.000431 -0.000065 10 H 0.000020 -0.000230 0.000000 -0.000061 0.000001 11 H -0.000230 0.000020 0.000000 0.000001 -0.000061 12 H -0.003933 -0.000193 -0.000004 -0.000065 0.000431 13 H 0.006535 -0.000441 0.000000 0.000001 0.000069 14 H -0.000441 0.006535 0.000000 0.000069 0.000001 15 C 0.006306 0.006306 0.364974 0.264807 0.264807 16 C 0.365727 -0.034816 0.003248 -0.036354 0.246268 17 C -0.034816 0.365727 0.003248 0.246268 -0.036354 18 H -0.000527 -0.000527 -0.069900 -0.049628 -0.049628 19 H 0.627313 -0.005574 0.000261 0.002297 -0.041642 20 H -0.005574 0.627313 0.000261 -0.041642 0.002297 21 H 0.000261 0.000261 0.627443 -0.034086 -0.034086 22 O 0.002297 -0.041642 -0.034086 8.247657 -0.048659 23 O -0.041642 0.002297 -0.034086 -0.048659 8.247657 Mulliken charges: 1 1 C -0.113994 2 C -0.113994 3 C -0.147983 4 C -0.276466 5 C -0.276466 6 C -0.147983 7 H 0.131079 8 H 0.131079 9 H 0.131875 10 H 0.146886 11 H 0.146886 12 H 0.131875 13 H 0.135869 14 H 0.135869 15 C 0.211445 16 C 0.129740 17 C 0.129740 18 H 0.126430 19 H 0.133409 20 H 0.133409 21 H 0.138778 22 O -0.508741 23 O -0.508741 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.017085 2 C 0.017085 3 C -0.016108 4 C 0.006289 5 C 0.006289 6 C -0.016108 15 C 0.476653 16 C 0.263149 17 C 0.263149 22 O -0.508741 23 O -0.508741 APT charges: 1 1 C -0.035092 2 C -0.035092 3 C 0.049114 4 C 0.091028 5 C 0.091028 6 C 0.049114 7 H 0.011825 8 H 0.011825 9 H -0.043167 10 H -0.040314 11 H -0.040314 12 H -0.043167 13 H -0.042339 14 H -0.042339 15 C 0.839650 16 C 0.434878 17 C 0.434878 18 H -0.093142 19 H -0.070864 20 H -0.070864 21 H -0.080076 22 O -0.688284 23 O -0.688284 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.023267 2 C -0.023267 3 C 0.005947 4 C 0.008375 5 C 0.008375 6 C 0.005947 15 C 0.666431 16 C 0.364014 17 C 0.364014 22 O -0.688284 23 O -0.688284 Electronic spatial extent (au): = 1343.1298 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0873 Y= -1.6759 Z= 0.0000 Tot= 1.6782 Quadrupole moment (field-independent basis, Debye-Ang): XX= -62.1818 YY= -65.8805 ZZ= -66.7227 XY= 1.9471 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.7465 YY= -0.9522 ZZ= -1.7943 XY= 1.9471 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.2839 YYY= 21.3690 ZZZ= 0.0000 XYY= 3.2822 XXY= 5.0447 XXZ= 0.0000 XZZ= 1.6170 YZZ= -6.8175 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -349.6560 YYYY= -894.7649 ZZZZ= -445.5929 XXXY= -2.3184 XXXZ= 0.0000 YYYX= 5.4093 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -222.8247 XXZZ= -128.5660 YYZZ= -250.0613 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.8291 N-N= 6.749045609529D+02 E-N=-2.515049629128D+03 KE= 4.960199789222D+02 Symmetry A' KE= 2.701341316656D+02 Symmetry A" KE= 2.258858472565D+02 Exact polarizability: 85.070 4.525 91.665 0.000 0.000 87.260 Approx polarizability: 125.784 5.898 121.206 0.000 0.000 141.878 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -6.3548 0.0003 0.0003 0.0007 9.0325 9.5545 Low frequencies --- 81.9678 179.5465 221.6270 Diagonal vibrational polarizability: 7.4780981 11.8489405 3.6618258 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A" A' A" Frequencies -- 81.9677 179.5419 221.6265 Red. masses -- 4.7995 2.3090 1.8452 Frc consts -- 0.0190 0.0439 0.0534 IR Inten -- 0.0560 6.1777 0.0038 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.06 0.12 0.02 -0.07 0.00 0.02 -0.03 -0.07 2 6 0.03 0.06 0.12 0.02 -0.07 0.00 -0.02 0.03 -0.07 3 6 0.07 0.06 0.03 0.02 -0.03 0.00 -0.04 0.00 -0.01 4 6 0.11 0.00 -0.07 -0.05 0.01 0.00 0.13 -0.08 0.00 5 6 -0.11 0.00 -0.07 -0.05 0.01 0.00 -0.13 0.08 0.00 6 6 -0.07 -0.06 0.03 0.02 -0.03 0.00 0.04 0.00 -0.01 7 1 -0.07 -0.10 0.17 0.02 -0.10 0.00 0.04 -0.04 -0.09 8 1 0.07 0.10 0.17 0.02 -0.10 0.00 -0.04 0.04 -0.09 9 1 0.13 0.12 0.04 0.02 -0.03 0.00 -0.08 0.01 -0.01 10 1 0.25 0.05 0.00 -0.09 -0.02 0.00 0.42 0.01 0.19 11 1 -0.25 -0.05 0.00 -0.09 -0.02 0.00 -0.42 -0.01 0.19 12 1 -0.13 -0.12 0.04 0.02 -0.03 0.00 0.08 -0.01 -0.01 13 1 -0.17 0.10 -0.22 -0.05 0.06 0.00 -0.22 0.38 -0.17 14 1 0.17 -0.10 -0.22 -0.05 0.06 0.00 0.22 -0.38 -0.17 15 6 0.00 0.00 -0.15 -0.21 0.19 0.00 0.00 0.00 0.03 16 6 0.05 0.03 0.04 0.05 0.00 0.00 0.02 0.01 0.04 17 6 -0.05 -0.03 0.04 0.05 0.00 0.00 -0.02 -0.01 0.04 18 1 0.00 0.00 -0.40 -0.16 0.64 0.00 0.00 0.00 0.07 19 1 0.05 0.18 0.10 0.04 0.00 -0.02 0.03 -0.03 0.06 20 1 -0.05 -0.18 0.10 0.04 0.00 0.02 -0.03 0.03 0.06 21 1 0.00 0.00 -0.06 -0.63 0.09 0.00 0.00 0.00 -0.01 22 8 -0.28 0.04 -0.03 0.07 -0.02 -0.02 0.05 -0.03 0.02 23 8 0.28 -0.04 -0.03 0.07 -0.02 0.02 -0.05 0.03 0.02 4 5 6 A' A" A' Frequencies -- 223.0692 340.7750 349.3910 Red. masses -- 4.2823 4.5556 2.5008 Frc consts -- 0.1255 0.3117 0.1799 IR Inten -- 5.8865 0.1459 1.0235 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.20 0.00 -0.03 0.04 -0.06 0.07 0.12 0.00 2 6 -0.12 0.20 0.00 0.03 -0.04 -0.06 0.07 0.12 0.00 3 6 -0.11 -0.02 0.00 0.04 -0.06 -0.05 0.07 -0.03 0.00 4 6 0.04 -0.09 0.00 0.04 -0.04 0.16 -0.13 0.09 0.00 5 6 0.04 -0.09 0.00 -0.04 0.04 0.16 -0.13 0.09 0.00 6 6 -0.11 -0.02 0.00 -0.04 0.06 -0.05 0.07 -0.03 0.00 7 1 -0.14 0.44 0.00 -0.05 0.09 -0.03 0.05 0.37 0.00 8 1 -0.14 0.44 0.00 0.05 -0.09 -0.03 0.05 0.37 0.00 9 1 -0.12 -0.02 0.00 0.03 -0.29 -0.06 0.08 -0.04 0.00 10 1 0.14 -0.02 0.00 0.12 -0.04 0.26 -0.35 -0.05 0.00 11 1 0.14 -0.02 0.00 -0.12 0.04 0.26 -0.35 -0.05 0.00 12 1 -0.12 -0.02 0.00 -0.03 0.29 -0.06 0.08 -0.04 0.00 13 1 0.05 -0.21 0.00 -0.06 0.16 0.12 -0.15 0.34 0.00 14 1 0.05 -0.21 0.00 0.06 -0.16 0.12 -0.15 0.34 0.00 15 6 0.04 0.01 0.00 0.00 0.00 0.12 -0.02 -0.08 0.00 16 6 -0.06 0.00 0.00 -0.05 -0.06 -0.18 0.04 -0.08 0.01 17 6 -0.06 0.00 0.00 0.05 0.06 -0.18 0.04 -0.08 -0.01 18 1 0.06 0.25 0.00 0.00 0.00 0.03 -0.02 -0.07 0.00 19 1 -0.07 0.14 0.01 -0.09 -0.05 -0.27 0.04 -0.12 0.00 20 1 -0.07 0.14 -0.01 0.09 0.05 -0.27 0.04 -0.12 0.00 21 1 -0.18 -0.04 0.00 0.00 0.00 0.32 -0.02 -0.08 0.00 22 8 0.19 -0.10 -0.02 -0.10 0.21 0.04 -0.01 -0.07 0.00 23 8 0.19 -0.10 0.02 0.10 -0.21 0.04 -0.01 -0.07 0.00 7 8 9 A" A' A" Frequencies -- 408.3499 482.7961 568.3688 Red. masses -- 4.3971 3.6532 4.1838 Frc consts -- 0.4320 0.5017 0.7963 IR Inten -- 0.3747 1.2700 1.0321 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.26 -0.03 0.00 -0.03 0.00 0.14 0.14 0.16 2 6 0.05 -0.26 -0.03 0.00 -0.03 0.00 -0.14 -0.14 0.16 3 6 0.05 -0.13 -0.05 -0.01 0.15 -0.02 -0.16 0.03 0.05 4 6 -0.01 -0.09 -0.12 0.07 0.19 -0.01 -0.04 -0.04 -0.08 5 6 0.01 0.09 -0.12 0.07 0.19 0.01 0.04 0.04 -0.08 6 6 -0.05 0.13 -0.05 -0.01 0.15 0.02 0.16 -0.03 0.05 7 1 -0.09 0.52 0.00 0.03 -0.49 0.00 0.22 0.29 0.03 8 1 0.09 -0.52 0.00 0.03 -0.49 0.00 -0.22 -0.29 0.03 9 1 0.04 -0.01 -0.05 -0.01 0.22 -0.01 0.05 0.06 0.06 10 1 -0.06 -0.15 -0.06 0.08 0.18 0.02 0.19 0.10 -0.07 11 1 0.06 0.15 -0.06 0.08 0.18 -0.02 -0.19 -0.10 -0.07 12 1 -0.04 0.01 -0.05 -0.01 0.22 0.01 -0.05 -0.06 0.06 13 1 0.02 0.05 -0.12 0.06 0.14 -0.02 0.03 0.30 -0.09 14 1 -0.02 -0.05 -0.12 0.06 0.14 0.02 -0.03 -0.30 -0.09 15 6 0.00 0.00 0.04 -0.04 -0.12 0.00 0.00 0.00 0.00 16 6 -0.05 0.08 0.07 -0.10 -0.03 0.00 0.08 -0.09 -0.04 17 6 0.05 -0.08 0.07 -0.10 -0.03 0.00 -0.08 0.09 -0.04 18 1 0.00 0.00 0.00 -0.04 -0.01 0.00 0.00 0.00 0.01 19 1 -0.06 0.15 0.04 -0.09 -0.04 0.04 0.12 -0.21 0.03 20 1 0.06 -0.15 0.04 -0.09 -0.04 -0.04 -0.12 0.21 0.03 21 1 0.00 0.00 -0.02 -0.15 -0.14 0.00 0.00 0.00 0.13 22 8 -0.06 -0.05 0.10 0.05 -0.16 -0.01 0.03 0.10 -0.07 23 8 0.06 0.05 0.10 0.05 -0.16 0.01 -0.03 -0.10 -0.07 10 11 12 A' A" A' Frequencies -- 641.3673 652.8370 734.0048 Red. masses -- 5.7701 4.1350 1.7522 Frc consts -- 1.3984 1.0383 0.5562 IR Inten -- 1.0202 0.0467 38.7829 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 0.04 -0.01 -0.07 0.16 -0.10 0.03 -0.13 0.00 2 6 0.23 0.04 0.01 0.07 -0.16 -0.10 0.03 -0.13 0.00 3 6 0.00 0.02 0.30 0.03 0.15 0.07 -0.01 -0.01 0.03 4 6 -0.07 -0.12 0.04 0.08 0.17 0.08 0.03 0.07 0.01 5 6 -0.07 -0.12 -0.04 -0.08 -0.17 0.08 0.03 0.07 -0.01 6 6 0.00 0.02 -0.30 -0.03 -0.15 0.07 -0.01 -0.01 -0.03 7 1 0.10 -0.23 0.22 -0.10 0.38 -0.09 -0.05 0.66 0.03 8 1 0.10 -0.23 -0.22 0.10 -0.38 -0.09 -0.05 0.66 -0.03 9 1 -0.04 0.06 0.30 -0.16 0.13 0.06 -0.01 -0.01 0.03 10 1 -0.11 -0.09 -0.09 0.19 0.28 -0.01 0.11 0.09 0.06 11 1 -0.11 -0.09 0.09 -0.19 -0.28 -0.01 0.11 0.09 -0.06 12 1 -0.04 0.06 -0.30 0.16 -0.13 0.06 -0.01 -0.01 -0.03 13 1 -0.05 0.04 0.03 -0.12 -0.12 -0.02 0.05 -0.03 0.01 14 1 -0.05 0.04 -0.03 0.12 0.12 -0.02 0.05 -0.03 -0.01 15 6 0.01 0.00 0.00 0.00 0.00 -0.08 -0.03 -0.03 0.00 16 6 -0.19 0.08 -0.05 -0.06 -0.06 0.09 -0.05 0.04 0.01 17 6 -0.19 0.08 0.05 0.06 0.06 0.09 -0.05 0.04 -0.01 18 1 0.01 0.02 0.00 0.00 0.00 -0.04 -0.03 -0.06 0.00 19 1 -0.10 0.07 0.17 -0.08 0.00 0.05 -0.03 0.02 0.05 20 1 -0.10 0.07 -0.17 0.08 0.00 0.05 -0.03 0.02 -0.05 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 22 8 0.03 -0.01 -0.01 0.03 0.04 -0.07 0.01 0.00 -0.06 23 8 0.03 -0.01 0.01 -0.03 -0.04 -0.07 0.01 0.00 0.06 13 14 15 A' A' A" Frequencies -- 744.4184 791.7271 812.5403 Red. masses -- 7.1327 2.1546 4.8456 Frc consts -- 2.3288 0.7957 1.8849 IR Inten -- 3.8423 4.4235 6.3596 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.08 0.00 0.01 -0.02 0.00 -0.08 -0.05 -0.04 2 6 -0.01 -0.08 0.00 0.01 -0.02 0.00 0.08 0.05 -0.04 3 6 -0.02 0.02 0.05 0.05 -0.05 -0.10 0.03 -0.06 0.04 4 6 0.02 0.06 0.00 0.07 -0.02 -0.02 -0.05 -0.17 -0.05 5 6 0.02 0.06 0.00 0.07 -0.02 0.02 0.05 0.17 -0.05 6 6 -0.02 0.02 -0.05 0.05 -0.05 0.10 -0.03 0.06 0.04 7 1 -0.06 0.36 0.03 0.05 0.02 -0.07 -0.13 -0.18 0.04 8 1 -0.06 0.36 -0.03 0.05 0.02 0.07 0.13 0.18 0.04 9 1 -0.08 0.13 0.05 0.11 -0.09 -0.10 -0.10 0.20 0.05 10 1 0.07 0.08 0.02 -0.32 -0.19 -0.20 -0.18 -0.29 0.04 11 1 0.07 0.08 -0.02 -0.32 -0.19 0.20 0.18 0.29 0.04 12 1 -0.08 0.13 -0.05 0.11 -0.09 0.10 0.10 -0.20 0.05 13 1 0.03 0.01 0.01 -0.05 0.31 -0.24 0.09 0.06 0.03 14 1 0.03 0.01 -0.01 -0.05 0.31 0.24 -0.09 -0.06 0.03 15 6 0.13 0.15 0.00 0.03 0.04 0.00 0.00 0.00 -0.03 16 6 -0.03 -0.08 -0.14 -0.15 0.02 0.08 -0.09 -0.03 0.20 17 6 -0.03 -0.08 0.14 -0.15 0.02 -0.08 0.09 0.03 0.20 18 1 0.18 0.41 0.00 0.04 0.09 0.00 0.00 0.00 0.03 19 1 0.02 0.00 -0.01 -0.09 0.11 0.23 -0.09 -0.06 0.23 20 1 0.02 0.00 0.01 -0.09 0.11 -0.23 0.09 0.06 0.23 21 1 -0.04 0.12 0.00 0.00 0.04 0.00 0.00 0.00 0.30 22 8 -0.03 -0.05 0.40 0.02 0.02 0.03 0.04 0.18 -0.14 23 8 -0.03 -0.05 -0.40 0.02 0.02 -0.03 -0.04 -0.18 -0.14 16 17 18 A' A" A' Frequencies -- 834.6819 859.3615 865.8361 Red. masses -- 2.1962 2.7224 2.1308 Frc consts -- 0.9015 1.1846 0.9412 IR Inten -- 0.1428 4.1384 9.2154 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.00 -0.01 -0.13 0.02 0.04 0.00 0.04 0.00 2 6 -0.10 0.00 0.01 0.13 -0.02 0.04 0.00 0.04 0.00 3 6 -0.02 -0.03 0.12 0.01 0.06 -0.15 0.00 -0.11 0.03 4 6 0.11 0.02 0.09 -0.01 -0.03 0.05 0.00 0.10 0.13 5 6 0.11 0.02 -0.09 0.01 0.03 0.05 0.00 0.10 -0.13 6 6 -0.02 -0.03 -0.12 -0.01 -0.06 -0.15 0.00 -0.11 -0.03 7 1 -0.12 -0.04 0.02 -0.32 0.12 0.30 -0.01 -0.19 0.03 8 1 -0.12 -0.04 -0.02 0.32 -0.12 0.30 -0.01 -0.19 -0.03 9 1 -0.11 -0.08 0.12 0.00 0.06 -0.15 0.01 -0.45 0.03 10 1 -0.23 -0.04 -0.24 -0.06 -0.09 0.12 0.17 0.11 0.34 11 1 -0.23 -0.04 0.24 0.06 0.09 0.12 0.17 0.11 -0.34 12 1 -0.11 -0.08 -0.12 0.00 -0.06 -0.15 0.01 -0.45 -0.03 13 1 -0.02 0.37 -0.35 0.05 0.08 0.14 0.09 -0.08 0.06 14 1 -0.02 0.37 0.35 -0.05 -0.08 0.14 0.09 -0.08 -0.06 15 6 -0.01 0.00 0.00 0.00 0.00 0.02 0.02 0.02 0.00 16 6 0.07 0.00 -0.06 0.16 -0.06 0.01 -0.03 -0.02 0.08 17 6 0.07 0.00 0.06 -0.16 0.06 0.01 -0.03 -0.02 -0.08 18 1 -0.01 -0.05 0.00 0.00 0.00 -0.01 0.02 0.06 0.00 19 1 0.05 -0.05 -0.13 0.26 -0.15 0.23 0.00 0.03 0.17 20 1 0.05 -0.05 0.13 -0.26 0.15 0.23 0.00 0.03 -0.17 21 1 0.02 0.00 0.00 0.00 0.00 0.03 0.00 0.02 0.00 22 8 -0.01 0.00 -0.03 0.02 -0.02 -0.01 0.00 0.02 0.02 23 8 -0.01 0.00 0.03 -0.02 0.02 -0.01 0.00 0.02 -0.02 19 20 21 A" A' A" Frequencies -- 916.2446 959.7183 971.4267 Red. masses -- 2.3678 2.3707 1.3478 Frc consts -- 1.1712 1.2865 0.7494 IR Inten -- 12.2024 0.0118 0.7718 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.02 0.15 0.01 0.04 0.03 -0.11 0.00 2 6 -0.01 0.01 -0.02 0.15 0.01 -0.04 -0.03 0.11 0.00 3 6 0.03 -0.10 0.06 -0.13 -0.02 -0.11 0.01 0.02 0.00 4 6 0.12 0.04 -0.02 0.02 0.01 0.07 0.00 -0.02 0.00 5 6 -0.12 -0.04 -0.02 0.02 0.01 -0.07 0.00 0.02 0.00 6 6 -0.03 0.10 0.06 -0.13 -0.02 0.11 -0.01 -0.02 0.00 7 1 0.05 0.08 -0.08 0.17 0.00 0.04 0.00 0.69 -0.04 8 1 -0.05 -0.08 -0.08 0.17 0.00 -0.04 0.00 -0.69 -0.04 9 1 0.03 -0.26 0.06 -0.41 -0.10 -0.12 0.04 0.06 0.00 10 1 -0.15 -0.09 -0.10 -0.06 0.00 -0.01 -0.05 -0.06 0.02 11 1 0.15 0.09 -0.10 -0.06 0.00 0.01 0.05 0.06 0.02 12 1 -0.03 0.26 0.06 -0.41 -0.10 0.12 -0.04 -0.06 0.00 13 1 -0.13 -0.42 -0.12 -0.07 -0.06 -0.30 0.01 -0.03 0.02 14 1 0.13 0.42 -0.12 -0.07 -0.06 0.30 -0.01 0.03 0.02 15 6 0.00 0.00 0.12 -0.01 -0.01 0.00 0.00 0.00 -0.02 16 6 0.13 0.00 0.00 0.02 0.02 -0.05 -0.01 0.00 0.00 17 6 -0.13 0.00 0.00 0.02 0.02 0.05 0.01 0.00 0.00 18 1 0.00 0.00 0.06 -0.02 -0.04 0.00 0.00 0.00 0.00 19 1 0.20 0.00 0.17 -0.10 0.11 -0.30 -0.02 0.00 -0.02 20 1 -0.20 0.00 0.17 -0.10 0.11 0.30 0.02 0.00 -0.02 21 1 0.00 0.00 0.25 0.00 -0.01 0.00 0.00 0.00 -0.02 22 8 0.01 0.02 -0.06 -0.01 -0.01 0.00 0.00 0.00 0.01 23 8 -0.01 -0.02 -0.06 -0.01 -0.01 0.00 0.00 0.00 0.01 22 23 24 A" A' A" Frequencies -- 997.6351 999.5684 1003.2220 Red. masses -- 3.1248 4.9562 2.1907 Frc consts -- 1.8324 2.9176 1.2991 IR Inten -- 51.8215 10.0764 3.8806 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.02 -0.02 0.02 0.01 0.01 0.13 0.06 0.01 2 6 0.06 0.02 -0.02 0.02 0.01 -0.01 -0.13 -0.06 0.01 3 6 -0.02 0.05 0.05 -0.02 -0.07 -0.01 0.08 0.09 -0.08 4 6 -0.08 0.00 -0.01 0.02 0.07 -0.07 0.05 -0.04 0.05 5 6 0.08 0.00 -0.01 0.02 0.07 0.07 -0.05 0.04 0.05 6 6 0.02 -0.05 0.05 -0.02 -0.07 0.01 -0.08 -0.09 -0.08 7 1 -0.11 0.08 0.05 0.00 -0.07 0.04 0.26 -0.10 -0.17 8 1 0.11 -0.08 0.05 0.00 -0.07 -0.04 -0.26 0.10 -0.17 9 1 -0.12 0.17 0.05 -0.14 0.17 0.00 0.27 0.33 -0.07 10 1 0.14 0.14 -0.01 0.01 -0.01 0.11 -0.17 -0.22 0.14 11 1 -0.14 -0.14 -0.01 0.01 -0.01 -0.11 0.17 0.22 0.14 12 1 0.12 -0.17 0.05 -0.14 0.17 0.00 -0.27 -0.33 -0.07 13 1 0.08 0.25 0.02 0.05 0.07 0.16 -0.01 -0.12 0.14 14 1 -0.08 -0.25 0.02 0.05 0.07 -0.16 0.01 0.12 0.14 15 6 0.00 0.00 0.29 0.20 0.26 0.00 0.00 0.00 0.07 16 6 0.00 0.11 -0.05 -0.11 -0.22 -0.13 -0.01 0.02 0.02 17 6 0.00 -0.11 -0.05 -0.11 -0.22 0.13 0.01 -0.02 0.02 18 1 0.00 0.00 0.16 0.19 0.18 0.00 0.00 0.00 0.03 19 1 0.00 0.39 -0.01 -0.12 -0.27 -0.19 -0.01 0.13 0.05 20 1 0.00 -0.39 -0.01 -0.12 -0.27 0.19 0.01 -0.13 0.05 21 1 0.00 0.00 0.37 0.25 0.28 0.00 0.00 0.00 0.12 22 8 -0.04 -0.05 -0.11 -0.01 0.05 -0.15 -0.01 -0.02 -0.04 23 8 0.04 0.05 -0.11 -0.01 0.05 0.15 0.01 0.02 -0.04 25 26 27 A" A' A' Frequencies -- 1035.0133 1050.6950 1055.9101 Red. masses -- 3.8636 2.7541 2.4283 Frc consts -- 2.4385 1.7914 1.5952 IR Inten -- 0.6983 6.8675 9.2998 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.03 -0.09 0.01 -0.03 0.00 -0.05 -0.01 -0.01 2 6 0.08 -0.03 -0.09 0.01 -0.03 0.00 -0.05 -0.01 0.01 3 6 0.05 0.10 0.21 -0.02 0.16 0.00 0.12 0.03 -0.04 4 6 -0.01 -0.14 -0.03 -0.04 -0.06 0.14 -0.03 -0.04 0.15 5 6 0.01 0.14 -0.03 -0.04 -0.06 -0.14 -0.03 -0.04 -0.15 6 6 -0.05 -0.10 0.21 -0.02 0.16 0.00 0.12 0.03 0.04 7 1 -0.01 -0.04 -0.18 -0.02 0.14 0.02 0.10 0.04 -0.26 8 1 0.01 0.04 -0.18 -0.02 0.14 -0.02 0.10 0.04 0.26 9 1 0.16 0.26 0.22 -0.06 0.14 0.00 0.12 0.15 -0.04 10 1 -0.15 -0.25 0.01 -0.01 0.05 -0.06 -0.08 -0.21 0.45 11 1 0.15 0.25 0.01 -0.01 0.05 0.06 -0.08 -0.21 -0.45 12 1 -0.16 -0.26 0.22 -0.06 0.14 0.00 0.12 0.15 0.04 13 1 0.04 -0.05 0.02 -0.12 -0.17 -0.37 0.02 -0.05 -0.04 14 1 -0.04 0.05 0.02 -0.12 -0.17 0.37 0.02 -0.05 0.04 15 6 0.00 0.00 -0.02 0.05 0.05 0.00 0.00 0.01 0.00 16 6 0.10 -0.10 -0.11 0.02 -0.13 0.10 -0.05 0.06 -0.11 17 6 -0.10 0.10 -0.11 0.02 -0.13 -0.10 -0.05 0.06 0.11 18 1 0.00 0.00 -0.08 0.07 0.13 0.00 -0.01 -0.05 0.00 19 1 0.04 -0.11 -0.27 0.13 -0.20 0.35 -0.09 -0.01 -0.22 20 1 -0.04 0.11 -0.27 0.13 -0.20 -0.35 -0.09 -0.01 0.22 21 1 0.00 0.00 -0.20 0.00 0.04 0.00 0.05 0.02 0.00 22 8 -0.01 -0.04 0.04 0.00 0.02 -0.02 0.00 -0.02 -0.02 23 8 0.01 0.04 0.04 0.00 0.02 0.02 0.00 -0.02 0.02 28 29 30 A" A" A' Frequencies -- 1108.5534 1114.8166 1140.4743 Red. masses -- 6.9919 1.7379 2.7944 Frc consts -- 5.0624 1.2726 2.1414 IR Inten -- 18.1025 0.1951 165.9219 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 0.00 -0.01 0.01 0.03 0.00 -0.01 0.00 2 6 0.03 -0.03 0.00 0.01 -0.01 0.03 0.00 -0.01 0.00 3 6 0.01 0.06 0.02 -0.11 0.03 -0.01 0.00 0.03 0.00 4 6 0.00 0.01 0.02 0.11 -0.05 0.00 -0.01 -0.01 0.00 5 6 0.00 -0.01 0.02 -0.11 0.05 0.00 -0.01 -0.01 0.00 6 6 -0.01 -0.06 0.02 0.11 -0.03 -0.01 0.00 0.03 0.00 7 1 0.02 -0.02 -0.07 -0.11 -0.01 0.18 -0.02 0.02 0.03 8 1 -0.02 0.02 -0.07 0.11 0.01 0.18 -0.02 0.02 -0.03 9 1 -0.03 0.25 0.02 -0.44 0.17 -0.02 0.19 -0.23 0.00 10 1 0.01 0.05 -0.04 -0.18 -0.17 -0.13 0.03 0.07 -0.14 11 1 -0.01 -0.05 -0.04 0.18 0.17 -0.13 0.03 0.07 0.14 12 1 0.03 -0.25 0.02 0.44 -0.17 -0.02 0.19 -0.23 0.00 13 1 0.01 0.01 0.05 -0.05 -0.26 0.10 -0.02 -0.03 -0.02 14 1 -0.01 -0.01 0.05 0.05 0.26 0.10 -0.02 -0.03 0.02 15 6 0.00 0.00 -0.22 0.00 0.00 0.02 0.24 0.08 0.00 16 6 0.19 0.37 -0.03 -0.05 0.02 -0.03 0.03 0.10 0.05 17 6 -0.19 -0.37 -0.03 0.05 -0.02 -0.03 0.03 0.10 -0.05 18 1 0.00 0.00 0.30 0.00 0.00 0.05 0.27 0.56 0.00 19 1 0.11 0.23 -0.23 -0.09 0.01 -0.16 -0.08 0.00 -0.22 20 1 -0.11 -0.23 -0.23 0.09 -0.01 -0.16 -0.08 0.00 0.22 21 1 0.00 0.00 0.12 0.00 0.00 -0.07 -0.34 -0.09 0.00 22 8 0.11 0.18 0.08 -0.02 0.00 0.00 -0.11 -0.11 -0.05 23 8 -0.11 -0.18 0.08 0.02 0.00 0.00 -0.11 -0.11 0.05 31 32 33 A' A' A' Frequencies -- 1152.8553 1175.9338 1195.8418 Red. masses -- 1.0373 1.3445 1.7367 Frc consts -- 0.8123 1.0954 1.4632 IR Inten -- 1.5597 14.4960 112.5638 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.02 0.00 0.00 -0.01 0.00 0.01 0.02 2 6 0.01 0.00 -0.02 0.00 0.00 0.01 0.00 0.01 -0.02 3 6 0.00 0.00 -0.02 0.01 0.04 0.00 -0.01 -0.05 0.00 4 6 0.00 0.01 0.01 -0.02 -0.01 0.00 0.02 0.01 -0.01 5 6 0.00 0.01 -0.01 -0.02 -0.01 0.00 0.02 0.01 0.01 6 6 0.00 0.00 0.02 0.01 0.04 0.00 -0.01 -0.05 0.00 7 1 -0.31 -0.02 0.49 0.05 0.02 -0.10 -0.05 -0.03 0.10 8 1 -0.31 -0.02 -0.49 0.05 0.02 0.10 -0.05 -0.03 -0.10 9 1 0.30 0.07 -0.01 0.16 -0.29 0.00 -0.17 0.30 -0.01 10 1 -0.03 -0.06 0.09 0.08 0.16 -0.23 -0.06 -0.13 0.19 11 1 -0.03 -0.06 -0.09 0.08 0.16 0.23 -0.06 -0.13 -0.19 12 1 0.30 0.07 0.01 0.16 -0.29 0.00 -0.17 0.30 0.01 13 1 -0.04 -0.07 -0.13 -0.03 -0.04 -0.03 -0.01 -0.03 -0.05 14 1 -0.04 -0.07 0.13 -0.03 -0.04 0.03 -0.01 -0.03 0.05 15 6 -0.02 0.00 0.00 -0.06 0.12 0.00 0.00 0.13 0.00 16 6 0.00 -0.01 0.00 -0.01 0.00 0.01 0.04 0.08 0.02 17 6 0.00 -0.01 0.00 -0.01 0.00 -0.01 0.04 0.08 -0.02 18 1 -0.02 -0.05 0.00 -0.12 -0.41 0.00 -0.06 -0.27 0.00 19 1 -0.07 0.05 -0.15 -0.09 -0.02 -0.18 0.18 -0.03 0.36 20 1 -0.07 0.05 0.15 -0.09 -0.02 0.18 0.18 -0.03 -0.36 21 1 0.04 0.02 0.00 0.45 0.27 0.00 0.32 0.22 0.00 22 8 0.01 0.01 0.01 0.02 -0.05 0.01 -0.03 -0.09 -0.01 23 8 0.01 0.01 -0.01 0.02 -0.05 -0.01 -0.03 -0.09 0.01 34 35 36 A' A" A" Frequencies -- 1212.2139 1222.9839 1262.3965 Red. masses -- 1.2451 1.0643 1.2669 Frc consts -- 1.0780 0.9379 1.1895 IR Inten -- 2.6925 0.1576 0.1127 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.04 0.00 0.00 0.00 0.01 0.00 0.00 2 6 -0.01 -0.02 -0.04 0.00 0.00 0.00 -0.01 0.00 0.00 3 6 0.02 0.07 -0.02 0.00 0.00 0.00 0.01 -0.07 0.00 4 6 0.01 -0.05 0.03 0.00 0.00 0.00 -0.04 0.06 0.01 5 6 0.01 -0.05 -0.03 0.00 0.00 0.00 0.04 -0.06 0.01 6 6 0.02 0.07 0.02 0.00 0.00 0.00 -0.01 0.07 0.00 7 1 -0.13 0.04 0.22 0.00 0.00 -0.01 -0.01 0.00 0.03 8 1 -0.13 0.04 -0.22 0.00 0.00 -0.01 0.01 0.00 0.03 9 1 -0.30 -0.21 -0.04 0.04 -0.01 0.00 -0.14 0.42 0.00 10 1 -0.05 -0.10 0.06 0.00 0.00 0.01 -0.01 -0.09 0.38 11 1 -0.05 -0.10 -0.06 0.00 0.00 0.01 0.01 0.09 0.38 12 1 -0.30 -0.21 0.04 -0.04 0.01 0.00 0.14 -0.42 0.00 13 1 0.15 0.30 0.40 0.00 0.00 -0.01 -0.08 -0.06 -0.30 14 1 0.15 0.30 -0.40 0.00 0.00 -0.01 0.08 0.06 -0.30 15 6 0.00 0.02 0.00 0.00 0.00 0.03 0.00 0.00 0.01 16 6 0.00 -0.01 0.02 0.00 0.00 0.00 0.03 -0.02 0.00 17 6 0.00 -0.01 -0.02 0.00 0.00 0.00 -0.03 0.02 0.00 18 1 -0.01 -0.03 0.00 0.00 0.00 0.68 0.00 0.00 0.01 19 1 -0.01 -0.02 -0.02 0.03 -0.01 0.09 -0.03 -0.10 -0.17 20 1 -0.01 -0.02 0.02 -0.03 0.01 0.09 0.03 0.10 -0.17 21 1 0.04 0.03 0.00 0.00 0.00 -0.71 0.00 0.00 -0.02 22 8 0.00 -0.01 0.00 -0.03 0.02 -0.02 -0.01 0.00 0.00 23 8 0.00 -0.01 0.00 0.03 -0.02 -0.02 0.01 0.00 0.00 37 38 39 A' A" A" Frequencies -- 1271.8956 1284.1466 1326.5942 Red. masses -- 1.6800 1.3373 1.3868 Frc consts -- 1.6012 1.2993 1.4380 IR Inten -- 1.6249 0.8287 0.3983 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 -0.04 0.02 0.01 0.01 -0.02 0.00 0.00 2 6 0.02 -0.01 0.04 -0.02 -0.01 0.01 0.02 0.00 0.00 3 6 -0.10 0.03 0.05 0.02 0.09 -0.01 -0.04 0.00 0.01 4 6 0.04 -0.01 -0.01 -0.06 -0.04 0.01 -0.01 -0.01 0.03 5 6 0.04 -0.01 0.01 0.06 0.04 0.01 0.01 0.01 0.03 6 6 -0.10 0.03 -0.05 -0.02 -0.09 -0.01 0.04 0.00 0.01 7 1 0.13 0.04 -0.20 0.02 0.00 0.02 -0.01 0.00 -0.03 8 1 0.13 0.04 0.20 -0.02 0.00 0.02 0.01 0.00 -0.03 9 1 0.22 0.14 0.06 -0.26 -0.39 -0.02 0.13 0.20 0.02 10 1 -0.14 -0.27 0.32 -0.02 -0.11 0.19 0.01 0.01 0.01 11 1 -0.14 -0.27 -0.32 0.02 0.11 0.19 -0.01 -0.01 0.01 12 1 0.22 0.14 -0.06 0.26 0.39 -0.02 -0.13 -0.20 0.02 13 1 0.06 0.15 0.10 -0.09 -0.17 -0.41 -0.06 -0.13 -0.18 14 1 0.06 0.15 -0.10 0.09 0.17 -0.41 0.06 0.13 -0.18 15 6 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 16 6 0.03 -0.04 0.10 0.00 0.01 0.00 -0.07 0.03 -0.08 17 6 0.03 -0.04 -0.10 0.00 -0.01 0.00 0.07 -0.03 -0.08 18 1 -0.01 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 -0.20 19 1 -0.13 0.19 -0.24 0.00 0.11 0.03 0.20 -0.01 0.56 20 1 -0.13 0.19 0.24 0.00 -0.11 0.03 -0.20 0.01 0.56 21 1 0.07 0.05 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 22 8 0.00 0.00 0.01 0.01 0.00 0.00 0.01 0.01 0.02 23 8 0.00 0.00 -0.01 -0.01 0.00 0.00 -0.01 -0.01 0.02 40 41 42 A" A' A" Frequencies -- 1344.2133 1357.8597 1359.2056 Red. masses -- 1.3240 1.2299 1.4599 Frc consts -- 1.4095 1.3361 1.5890 IR Inten -- 0.2711 2.5590 0.3588 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 -0.04 0.01 0.00 0.00 0.02 0.00 0.03 2 6 -0.04 0.00 -0.04 0.01 0.00 0.00 -0.02 0.00 0.03 3 6 -0.02 -0.01 -0.01 0.00 -0.03 -0.02 0.10 -0.04 -0.01 4 6 -0.03 -0.06 0.07 -0.01 -0.02 0.07 -0.02 -0.04 0.04 5 6 0.03 0.06 0.07 -0.01 -0.02 -0.07 0.02 0.04 0.04 6 6 0.02 0.01 -0.01 0.00 -0.03 0.02 -0.10 0.04 -0.01 7 1 -0.17 -0.01 0.26 0.01 0.00 0.00 0.10 0.00 -0.09 8 1 0.17 0.01 0.26 0.01 0.00 0.00 -0.10 0.00 -0.09 9 1 0.26 0.09 0.00 0.13 0.22 -0.01 -0.42 0.19 -0.03 10 1 0.11 0.20 -0.31 0.12 0.19 -0.20 0.11 0.20 -0.32 11 1 -0.11 -0.20 -0.31 0.12 0.19 0.20 -0.11 -0.20 -0.32 12 1 -0.26 -0.09 0.00 0.13 0.22 0.01 0.42 -0.19 -0.03 13 1 -0.09 -0.20 -0.27 0.07 0.15 0.16 0.00 0.01 0.00 14 1 0.09 0.20 -0.27 0.07 0.15 -0.16 0.00 -0.01 0.00 15 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 16 6 0.01 0.01 0.03 0.01 -0.04 -0.03 0.03 -0.05 -0.02 17 6 -0.01 -0.01 0.03 0.01 -0.04 0.03 -0.03 0.05 -0.02 18 1 0.00 0.00 0.09 0.00 0.00 0.00 0.00 0.00 -0.11 19 1 -0.06 -0.10 -0.16 0.03 0.52 0.11 0.05 0.24 0.09 20 1 0.06 0.10 -0.16 0.03 0.52 -0.11 -0.05 -0.24 0.09 21 1 0.00 0.00 0.06 0.02 0.02 0.00 0.00 0.00 -0.16 22 8 -0.01 -0.01 -0.01 -0.02 -0.01 -0.02 0.02 0.01 0.01 23 8 0.01 0.01 -0.01 -0.02 -0.01 0.02 -0.02 -0.01 0.01 43 44 45 A" A' A' Frequencies -- 1369.0803 1377.1990 1416.7928 Red. masses -- 1.2695 1.4328 1.4800 Frc consts -- 1.4020 1.6011 1.7504 IR Inten -- 0.0054 2.1214 1.6874 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.00 -0.04 0.00 0.00 0.01 -0.02 0.00 0.01 2 6 -0.06 0.00 -0.04 0.00 0.00 -0.01 -0.02 0.00 -0.01 3 6 -0.02 -0.01 0.02 0.02 -0.06 0.00 0.11 0.01 0.04 4 6 0.01 0.02 -0.02 -0.01 -0.01 0.05 -0.01 0.02 -0.05 5 6 -0.01 -0.02 -0.02 -0.01 -0.01 -0.05 -0.01 0.02 0.05 6 6 0.02 0.01 0.02 0.02 -0.06 0.00 0.11 0.01 -0.04 7 1 -0.19 -0.02 0.31 -0.01 -0.01 0.02 -0.04 0.00 0.02 8 1 0.19 0.02 0.31 -0.01 -0.01 -0.02 -0.04 0.00 -0.02 9 1 0.13 -0.01 0.02 -0.13 0.41 0.00 -0.41 0.01 0.03 10 1 -0.05 -0.07 0.11 0.09 0.17 -0.18 0.01 -0.03 0.07 11 1 0.05 0.07 0.11 0.09 0.17 0.18 0.01 -0.03 -0.07 12 1 -0.13 0.01 0.02 -0.13 0.41 0.00 -0.41 0.01 -0.03 13 1 0.01 0.04 0.05 0.05 0.08 0.10 -0.09 -0.16 -0.20 14 1 -0.01 -0.04 0.05 0.05 0.08 -0.10 -0.09 -0.16 0.20 15 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 16 6 0.02 -0.05 0.00 -0.01 0.03 0.10 0.00 -0.04 0.06 17 6 -0.02 0.05 0.00 -0.01 0.03 -0.10 0.00 -0.04 -0.06 18 1 0.00 0.00 -0.17 0.00 0.00 0.00 0.00 0.02 0.00 19 1 -0.02 0.53 0.02 -0.16 -0.31 -0.29 -0.13 0.42 -0.18 20 1 0.02 -0.53 0.02 -0.16 -0.31 0.29 -0.13 0.42 0.18 21 1 0.00 0.00 -0.20 0.01 0.01 0.00 0.05 0.03 0.00 22 8 0.03 0.03 0.02 0.02 0.01 0.02 -0.01 -0.01 0.00 23 8 -0.03 -0.03 0.02 0.02 0.01 -0.02 -0.01 -0.01 0.00 46 47 48 A" A" A" Frequencies -- 1429.8696 1457.1482 1517.7385 Red. masses -- 1.6314 1.2828 1.0785 Frc consts -- 1.9652 1.6048 1.4638 IR Inten -- 0.5508 10.9715 0.4947 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 -0.01 0.05 0.00 0.00 0.00 0.01 0.00 0.00 2 6 0.11 0.01 0.05 0.00 0.00 0.00 -0.01 0.00 0.00 3 6 -0.09 -0.01 -0.04 -0.01 -0.01 0.00 0.01 0.01 0.01 4 6 0.00 -0.01 0.03 0.00 0.00 0.00 0.02 0.04 0.04 5 6 0.00 0.01 0.03 0.00 0.00 0.00 -0.02 -0.04 0.04 6 6 0.09 0.01 -0.04 0.01 0.01 0.00 -0.01 -0.01 0.01 7 1 0.18 0.01 -0.39 0.01 0.00 -0.02 -0.01 0.00 0.03 8 1 -0.18 -0.01 -0.39 -0.01 0.00 -0.02 0.01 0.00 0.03 9 1 0.23 0.00 -0.04 -0.01 0.04 0.00 -0.01 -0.01 0.01 10 1 -0.04 0.01 -0.07 -0.03 -0.02 0.00 -0.41 -0.13 -0.24 11 1 0.04 -0.01 -0.07 0.03 0.02 0.00 0.41 0.13 -0.24 12 1 -0.23 0.00 -0.04 0.01 -0.04 0.00 0.01 0.01 0.01 13 1 -0.07 -0.08 -0.19 -0.01 0.01 -0.02 -0.13 0.42 -0.24 14 1 0.07 0.08 -0.19 0.01 -0.01 -0.02 0.13 -0.42 -0.24 15 6 0.00 0.00 0.01 0.00 0.00 -0.12 0.00 0.00 0.00 16 6 0.01 -0.04 0.04 -0.01 -0.05 -0.02 0.00 0.01 0.00 17 6 -0.01 0.04 0.04 0.01 0.05 -0.02 0.00 -0.01 0.00 18 1 0.00 0.00 -0.11 0.00 0.00 0.71 0.00 0.00 -0.02 19 1 -0.10 0.35 -0.18 0.01 0.21 0.08 0.01 -0.04 0.01 20 1 0.10 -0.35 -0.18 -0.01 -0.21 0.08 -0.01 0.04 0.01 21 1 0.00 0.00 -0.13 0.00 0.00 0.60 0.00 0.00 -0.01 22 8 0.01 0.01 0.00 -0.02 -0.03 0.01 0.00 0.00 0.00 23 8 -0.01 -0.01 0.00 0.02 0.03 0.01 0.00 0.00 0.00 49 50 51 A' A' A' Frequencies -- 1536.8252 1580.7921 1693.7963 Red. masses -- 1.0947 1.0964 5.6937 Frc consts -- 1.5234 1.6142 9.6242 IR Inten -- 3.5015 4.6100 1.2282 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 -0.01 -0.05 0.00 0.45 2 6 0.00 0.00 -0.01 0.00 0.00 0.01 -0.05 0.00 -0.45 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.06 4 6 -0.02 -0.04 -0.04 0.00 0.00 0.00 0.00 0.01 -0.01 5 6 -0.02 -0.04 0.04 0.00 0.00 0.00 0.00 0.01 0.01 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 7 1 0.01 0.00 0.00 0.00 0.00 0.00 0.41 0.03 -0.12 8 1 0.01 0.00 0.00 0.00 0.00 0.00 0.41 0.03 0.12 9 1 0.01 -0.02 -0.01 0.01 0.00 0.00 0.28 0.02 0.07 10 1 0.41 0.12 0.24 0.00 0.00 0.00 -0.06 -0.03 0.00 11 1 0.41 0.12 -0.24 0.00 0.00 0.00 -0.06 -0.03 0.00 12 1 0.01 -0.02 0.01 0.01 0.00 0.00 0.28 0.02 -0.07 13 1 -0.14 0.42 -0.24 0.00 0.01 0.00 0.01 -0.07 0.00 14 1 -0.14 0.42 0.24 0.00 0.01 0.00 0.01 -0.07 0.00 15 6 0.00 0.00 0.00 -0.05 -0.07 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 0.01 17 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 -0.01 18 1 0.00 -0.01 0.00 0.05 0.70 0.00 0.00 0.04 0.00 19 1 0.00 -0.03 0.01 0.01 -0.02 0.01 -0.01 0.05 -0.02 20 1 0.00 -0.03 -0.01 0.01 -0.02 -0.01 -0.01 0.05 0.02 21 1 -0.01 0.00 0.00 0.69 0.16 0.00 0.05 0.01 0.00 22 8 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 52 53 54 A' A" A" Frequencies -- 3016.8923 3042.4954 3046.0694 Red. masses -- 1.0618 1.0766 1.0772 Frc consts -- 5.6940 5.8716 5.8889 IR Inten -- 105.8197 1.1205 32.8618 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 -0.01 4 6 0.00 0.00 0.00 -0.03 -0.01 -0.02 0.03 0.01 0.02 5 6 0.00 0.00 0.00 0.03 0.01 -0.02 -0.03 -0.01 0.02 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.08 10 1 0.00 0.00 0.00 -0.10 0.13 0.06 0.10 -0.14 -0.06 11 1 0.00 0.00 0.00 0.10 -0.13 0.06 -0.10 0.14 -0.06 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.08 13 1 0.00 0.00 0.00 -0.46 -0.02 0.17 0.42 0.02 -0.15 14 1 0.00 0.00 0.00 0.46 0.02 0.17 -0.42 -0.02 -0.15 15 6 -0.07 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 -0.04 0.00 0.02 -0.04 0.00 0.02 17 6 0.00 0.00 0.00 0.04 0.00 0.02 0.04 0.00 0.02 18 1 0.92 -0.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.03 0.00 -0.01 0.44 0.04 -0.18 0.47 0.03 -0.19 20 1 0.03 0.00 0.01 -0.44 -0.04 -0.18 -0.47 -0.03 -0.19 21 1 -0.11 0.33 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A' A' A' Frequencies -- 3055.9767 3061.8557 3075.5458 Red. masses -- 1.0735 1.0793 1.1052 Frc consts -- 5.9066 5.9614 6.1596 IR Inten -- 5.8995 102.6910 88.7260 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 0.01 0.00 0.00 0.00 4 6 -0.03 -0.02 -0.02 -0.02 -0.01 -0.02 0.00 0.00 0.00 5 6 -0.03 -0.02 0.02 -0.02 -0.01 0.02 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 -0.02 0.00 0.00 -0.14 0.00 0.00 0.05 10 1 -0.12 0.17 0.07 -0.10 0.15 0.06 0.01 -0.02 -0.01 11 1 -0.12 0.17 -0.07 -0.10 0.15 -0.06 0.01 -0.02 0.01 12 1 0.00 0.00 0.02 0.00 0.00 0.14 0.00 0.00 -0.05 13 1 0.49 0.02 -0.18 0.33 0.01 -0.12 -0.02 0.00 0.01 14 1 0.49 0.02 0.18 0.33 0.01 0.12 -0.02 0.00 -0.01 15 6 -0.01 0.00 0.00 0.01 -0.01 0.00 0.05 -0.08 0.00 16 6 0.03 0.00 -0.01 -0.04 0.00 0.02 0.01 0.00 0.00 17 6 0.03 0.00 0.01 -0.04 0.00 -0.02 0.01 0.00 0.00 18 1 0.05 0.00 0.00 -0.10 0.01 0.00 -0.31 0.02 0.00 19 1 -0.37 -0.03 0.16 0.50 0.04 -0.21 -0.13 -0.01 0.05 20 1 -0.37 -0.03 -0.16 0.50 0.04 0.21 -0.13 -0.01 -0.05 21 1 0.02 -0.06 0.00 -0.04 0.16 0.00 -0.25 0.89 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A" A" A' Frequencies -- 3093.6886 3098.6385 3100.2317 Red. masses -- 1.0977 1.0874 1.0885 Frc consts -- 6.1901 6.1517 6.1639 IR Inten -- 3.3272 68.4461 10.5444 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 0.03 0.00 0.00 -0.05 0.00 0.00 -0.06 4 6 0.04 -0.04 -0.01 0.02 -0.02 -0.01 -0.01 0.00 0.00 5 6 -0.04 0.04 -0.01 -0.02 0.02 -0.01 -0.01 0.00 0.00 6 6 0.00 0.00 0.03 0.00 0.00 -0.05 0.00 0.00 0.06 7 1 0.02 0.00 0.01 -0.04 0.00 -0.03 0.03 0.00 0.03 8 1 -0.02 0.00 0.01 0.04 0.00 -0.03 0.03 0.00 -0.03 9 1 0.01 0.00 -0.30 -0.02 -0.01 0.63 -0.02 -0.01 0.68 10 1 -0.30 0.47 0.21 -0.15 0.24 0.10 0.02 -0.03 -0.01 11 1 0.30 -0.47 0.21 0.15 -0.24 0.10 0.02 -0.03 0.01 12 1 -0.01 0.00 -0.30 0.02 0.01 0.63 -0.02 -0.01 -0.68 13 1 0.22 0.02 -0.08 0.05 0.00 -0.02 0.12 0.01 -0.04 14 1 -0.22 -0.02 -0.08 -0.05 0.00 -0.02 0.12 0.01 0.04 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 19 1 0.03 0.00 -0.01 -0.05 0.00 0.02 0.10 0.00 -0.04 20 1 -0.03 0.00 -0.01 0.05 0.00 0.02 0.10 0.00 0.04 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.03 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A' A" A' Frequencies -- 3113.4279 3185.4093 3207.5611 Red. masses -- 1.1002 1.0858 1.1018 Frc consts -- 6.2836 6.4911 6.6790 IR Inten -- 45.4533 7.6575 26.1213 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.05 0.00 -0.03 -0.05 0.00 -0.04 2 6 0.00 0.00 0.00 0.05 0.00 -0.03 -0.05 0.00 0.04 3 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.05 -0.04 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.05 -0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.01 0.00 0.01 0.58 0.04 0.39 0.58 0.04 0.40 8 1 0.01 0.00 -0.01 -0.58 -0.04 0.39 0.58 0.04 -0.40 9 1 0.00 0.00 0.09 0.00 0.00 0.05 0.00 0.00 -0.04 10 1 -0.32 0.51 0.23 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.32 0.51 -0.23 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 -0.09 0.00 0.00 0.05 0.00 0.00 0.04 13 1 -0.26 -0.02 0.10 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.26 -0.02 -0.10 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 19 1 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 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 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 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 1 and mass 1.00783 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 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 884.341191552.793951703.86828 X -0.02521 0.00000 0.99968 Y 0.99968 0.00000 0.02521 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09794 0.05578 0.05083 Rotational constants (GHZ): 2.04077 1.16225 1.05920 Zero-point vibrational energy 525095.5 (Joules/Mol) 125.50084 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 117.93 258.32 318.87 320.95 490.30 (Kelvin) 502.70 587.52 694.64 817.75 922.78 939.29 1056.07 1071.05 1139.12 1169.06 1200.92 1236.43 1245.74 1318.27 1380.82 1397.66 1435.37 1438.15 1443.41 1489.15 1511.71 1519.22 1594.96 1603.97 1640.89 1658.70 1691.90 1720.55 1744.10 1759.60 1816.30 1829.97 1847.60 1908.67 1934.02 1953.65 1955.59 1969.80 1981.48 2038.45 2057.26 2096.51 2183.68 2211.15 2274.40 2436.99 4340.63 4377.47 4382.61 4396.86 4405.32 4425.02 4451.12 4458.24 4460.54 4479.52 4583.09 4614.96 Zero-point correction= 0.199998 (Hartree/Particle) Thermal correction to Energy= 0.208132 Thermal correction to Enthalpy= 0.209076 Thermal correction to Gibbs Free Energy= 0.167016 Sum of electronic and zero-point Energies= -500.385711 Sum of electronic and thermal Energies= -500.377577 Sum of electronic and thermal Enthalpies= -500.376633 Sum of electronic and thermal Free Energies= -500.418694 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 130.605 33.799 88.523 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.238 Vibrational 128.827 27.837 18.317 Vibration 1 0.600 1.961 3.843 Vibration 2 0.629 1.867 2.333 Vibration 3 0.648 1.808 1.946 Vibration 4 0.649 1.806 1.934 Vibration 5 0.720 1.594 1.209 Vibration 6 0.727 1.576 1.169 Vibration 7 0.773 1.452 0.932 Vibration 8 0.839 1.288 0.703 Vibration 9 0.924 1.100 0.507 Q Log10(Q) Ln(Q) Total Bot 0.150694D-76 -76.821905 -176.888974 Total V=0 0.148162D+16 15.170737 34.931912 Vib (Bot) 0.373322D-90 -90.427916 -208.217972 Vib (Bot) 1 0.251172D+01 0.399971 0.920968 Vib (Bot) 2 0.111886D+01 0.048776 0.112312 Vib (Bot) 3 0.891899D+00 -0.049684 -0.114402 Vib (Bot) 4 0.885589D+00 -0.052768 -0.121502 Vib (Bot) 5 0.544624D+00 -0.263904 -0.607661 Vib (Bot) 6 0.528269D+00 -0.277145 -0.638150 Vib (Bot) 7 0.433796D+00 -0.362715 -0.835182 Vib (Bot) 8 0.345581D+00 -0.461450 -1.062529 Vib (Bot) 9 0.271221D+00 -0.566677 -1.304823 Vib (V=0) 0.367051D+02 1.564726 3.602915 Vib (V=0) 1 0.306100D+01 0.485864 1.118743 Vib (V=0) 2 0.172550D+01 0.236915 0.545517 Vib (V=0) 3 0.152249D+01 0.182554 0.420347 Vib (V=0) 4 0.151699D+01 0.180983 0.416728 Vib (V=0) 5 0.123933D+01 0.093188 0.214574 Vib (V=0) 6 0.122737D+01 0.088976 0.204874 Vib (V=0) 7 0.116195D+01 0.065188 0.150100 Vib (V=0) 8 0.110780D+01 0.044463 0.102380 Vib (V=0) 9 0.106882D+01 0.028906 0.066559 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.547559D+06 5.738431 13.213226 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000285 0.000001260 0.000000293 2 6 -0.000000285 -0.000001260 0.000000293 3 6 -0.000001192 -0.000000012 0.000000935 4 6 -0.000001518 -0.000003337 0.000000870 5 6 -0.000001518 0.000003337 0.000000870 6 6 -0.000001192 0.000000012 0.000000935 7 1 -0.000000985 0.000000052 -0.000000865 8 1 -0.000000985 -0.000000052 -0.000000865 9 1 0.000000214 0.000000882 0.000000321 10 1 0.000000432 -0.000000658 0.000001180 11 1 0.000000432 0.000000658 0.000001180 12 1 0.000000214 -0.000000882 0.000000321 13 1 0.000000848 0.000000020 0.000000625 14 1 0.000000848 -0.000000020 0.000000625 15 6 0.000002523 0.000000000 -0.000001815 16 6 0.000002953 0.000004492 -0.000003974 17 6 0.000002953 -0.000004492 -0.000003974 18 1 -0.000001965 0.000000000 -0.000003808 19 1 0.000001594 -0.000000627 -0.000000278 20 1 0.000001594 0.000000627 -0.000000278 21 1 0.000000457 0.000000000 -0.000000949 22 8 -0.000002569 -0.000001252 0.000004179 23 8 -0.000002569 0.000001252 0.000004179 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004492 RMS 0.000001801 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000003469 RMS 0.000000758 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00160 0.00354 0.00461 0.01043 0.01355 Eigenvalues --- 0.01947 0.02189 0.02607 0.02745 0.03355 Eigenvalues --- 0.03885 0.04075 0.04080 0.04212 0.04365 Eigenvalues --- 0.04564 0.04953 0.05620 0.06003 0.06334 Eigenvalues --- 0.06823 0.06828 0.07810 0.08035 0.08551 Eigenvalues --- 0.08625 0.08783 0.09606 0.09856 0.10489 Eigenvalues --- 0.10782 0.11098 0.11204 0.11524 0.12400 Eigenvalues --- 0.17098 0.17398 0.19647 0.20341 0.22137 Eigenvalues --- 0.22979 0.24099 0.24609 0.24665 0.27054 Eigenvalues --- 0.27549 0.29846 0.30182 0.31519 0.32394 Eigenvalues --- 0.32907 0.32978 0.33284 0.33620 0.33939 Eigenvalues --- 0.34010 0.34080 0.34313 0.35091 0.35990 Eigenvalues --- 0.36084 0.39998 0.53280 Angle between quadratic step and forces= 71.73 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00002661 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.23D-08 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52982 0.00000 0.00000 0.00000 0.00000 2.52982 R2 2.85556 0.00000 0.00000 0.00000 0.00000 2.85556 R3 2.05350 0.00000 0.00000 0.00000 0.00000 2.05350 R4 2.85556 0.00000 0.00000 0.00000 0.00000 2.85556 R5 2.05350 0.00000 0.00000 0.00000 0.00000 2.05350 R6 2.94276 0.00000 0.00000 0.00000 0.00000 2.94276 R7 2.06720 0.00000 0.00000 0.00000 0.00000 2.06721 R8 2.92769 0.00000 0.00000 0.00000 0.00000 2.92769 R9 2.94051 0.00000 0.00000 -0.00002 -0.00002 2.94050 R10 2.06758 0.00000 0.00000 0.00000 0.00000 2.06758 R11 2.07387 0.00000 0.00000 0.00000 0.00000 2.07387 R12 2.94276 0.00000 0.00000 0.00000 0.00000 2.94276 R13 2.06758 0.00000 0.00000 0.00000 0.00000 2.06758 R14 2.07387 0.00000 0.00000 0.00000 0.00000 2.07387 R15 2.06720 0.00000 0.00000 0.00000 0.00000 2.06721 R16 2.92769 0.00000 0.00000 0.00000 0.00000 2.92769 R17 2.07825 0.00000 0.00000 -0.00001 -0.00001 2.07824 R18 2.07262 0.00000 0.00000 0.00000 0.00000 2.07262 R19 2.67111 0.00000 0.00000 -0.00001 -0.00001 2.67110 R20 2.67111 0.00000 0.00000 -0.00001 -0.00001 2.67110 R21 2.93588 0.00000 0.00000 -0.00002 -0.00002 2.93587 R22 2.07312 0.00000 0.00000 0.00000 0.00000 2.07312 R23 2.69300 0.00000 0.00000 0.00001 0.00001 2.69301 R24 2.07312 0.00000 0.00000 0.00000 0.00000 2.07312 R25 2.69300 0.00000 0.00000 0.00001 0.00001 2.69301 A1 1.99734 0.00000 0.00000 0.00000 0.00000 1.99734 A2 2.16512 0.00000 0.00000 0.00000 0.00000 2.16512 A3 2.12073 0.00000 0.00000 0.00000 0.00000 2.12072 A4 1.99734 0.00000 0.00000 0.00000 0.00000 1.99734 A5 2.16512 0.00000 0.00000 0.00000 0.00000 2.16512 A6 2.12073 0.00000 0.00000 0.00000 0.00000 2.12072 A7 1.88946 0.00000 0.00000 0.00000 0.00000 1.88946 A8 1.96487 0.00000 0.00000 0.00000 0.00000 1.96487 A9 1.89946 0.00000 0.00000 -0.00001 -0.00001 1.89946 A10 1.93858 0.00000 0.00000 0.00000 0.00000 1.93859 A11 1.85147 0.00000 0.00000 0.00000 0.00000 1.85147 A12 1.91609 0.00000 0.00000 0.00000 0.00000 1.91609 A13 1.90889 0.00000 0.00000 0.00000 0.00000 1.90889 A14 1.90633 0.00000 0.00000 0.00000 0.00000 1.90633 A15 1.91181 0.00000 0.00000 0.00000 0.00000 1.91181 A16 1.93698 0.00000 0.00000 -0.00001 -0.00001 1.93698 A17 1.93459 0.00000 0.00000 0.00000 0.00000 1.93459 A18 1.86462 0.00000 0.00000 0.00000 0.00000 1.86462 A19 1.90889 0.00000 0.00000 0.00000 0.00000 1.90889 A20 1.93698 0.00000 0.00000 -0.00001 -0.00001 1.93698 A21 1.93459 0.00000 0.00000 0.00000 0.00000 1.93459 A22 1.90633 0.00000 0.00000 0.00000 0.00000 1.90633 A23 1.91181 0.00000 0.00000 0.00000 0.00000 1.91181 A24 1.86462 0.00000 0.00000 0.00000 0.00000 1.86462 A25 1.88946 0.00000 0.00000 0.00000 0.00000 1.88946 A26 1.96487 0.00000 0.00000 0.00000 0.00000 1.96487 A27 1.89946 0.00000 0.00000 -0.00001 -0.00001 1.89946 A28 1.93858 0.00000 0.00000 0.00000 0.00000 1.93859 A29 1.85147 0.00000 0.00000 0.00000 0.00000 1.85147 A30 1.91609 0.00000 0.00000 0.00000 0.00000 1.91609 A31 1.92099 0.00000 0.00000 -0.00001 -0.00001 1.92097 A32 1.92902 0.00000 0.00000 0.00000 0.00000 1.92901 A33 1.92902 0.00000 0.00000 0.00000 0.00000 1.92901 A34 1.89920 0.00000 0.00000 0.00000 0.00000 1.89920 A35 1.89920 0.00000 0.00000 0.00000 0.00000 1.89920 A36 1.88563 0.00000 0.00000 0.00002 0.00002 1.88564 A37 1.91153 0.00000 0.00000 0.00000 0.00000 1.91154 A38 1.90859 0.00000 0.00000 0.00000 0.00000 1.90859 A39 1.98524 0.00000 0.00000 -0.00003 -0.00003 1.98521 A40 1.95467 0.00000 0.00000 0.00001 0.00001 1.95468 A41 1.83127 0.00000 0.00000 0.00000 0.00000 1.83128 A42 1.87231 0.00000 0.00000 0.00001 0.00001 1.87232 A43 1.91153 0.00000 0.00000 0.00000 0.00000 1.91154 A44 1.90859 0.00000 0.00000 0.00000 0.00000 1.90859 A45 1.98524 0.00000 0.00000 -0.00003 -0.00003 1.98521 A46 1.95467 0.00000 0.00000 0.00001 0.00001 1.95468 A47 1.83127 0.00000 0.00000 0.00000 0.00000 1.83128 A48 1.87231 0.00000 0.00000 0.00001 0.00001 1.87232 A49 1.89822 0.00000 0.00000 0.00002 0.00002 1.89823 A50 1.89822 0.00000 0.00000 0.00002 0.00002 1.89823 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14071 0.00000 0.00000 -0.00001 -0.00001 3.14070 D3 -3.14071 0.00000 0.00000 0.00001 0.00001 -3.14070 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 1.00799 0.00000 0.00000 0.00000 0.00000 1.00798 D6 -3.12536 0.00000 0.00000 0.00000 0.00000 -3.12536 D7 -0.99701 0.00000 0.00000 0.00000 0.00000 -0.99702 D8 -2.13447 0.00000 0.00000 -0.00001 -0.00001 -2.13448 D9 0.01537 0.00000 0.00000 -0.00001 -0.00001 0.01536 D10 2.14372 0.00000 0.00000 -0.00001 -0.00001 2.14371 D11 -1.00799 0.00000 0.00000 0.00000 0.00000 -1.00798 D12 3.12536 0.00000 0.00000 0.00000 0.00000 3.12536 D13 0.99701 0.00000 0.00000 0.00000 0.00000 0.99702 D14 2.13447 0.00000 0.00000 0.00001 0.00001 2.13448 D15 -0.01537 0.00000 0.00000 0.00001 0.00001 -0.01536 D16 -2.14372 0.00000 0.00000 0.00001 0.00001 -2.14371 D17 0.95478 0.00000 0.00000 0.00000 0.00000 0.95477 D18 -1.16823 0.00000 0.00000 0.00000 0.00000 -1.16822 D19 3.07828 0.00000 0.00000 0.00000 0.00000 3.07828 D20 3.12044 0.00000 0.00000 0.00000 0.00000 3.12044 D21 0.99744 0.00000 0.00000 0.00001 0.00001 0.99744 D22 -1.03925 0.00000 0.00000 0.00001 0.00001 -1.03924 D23 -1.08148 0.00000 0.00000 0.00000 0.00000 -1.08148 D24 3.07870 0.00000 0.00000 0.00001 0.00001 3.07871 D25 1.04201 0.00000 0.00000 0.00001 0.00001 1.04203 D26 -0.94628 0.00000 0.00000 0.00000 0.00000 -0.94628 D27 -3.09431 0.00000 0.00000 -0.00002 -0.00002 -3.09433 D28 1.09634 0.00000 0.00000 -0.00001 -0.00001 1.09633 D29 1.08324 0.00000 0.00000 0.00000 0.00000 1.08324 D30 -1.06479 0.00000 0.00000 -0.00002 -0.00002 -1.06481 D31 3.12586 0.00000 0.00000 -0.00001 -0.00001 3.12585 D32 -3.10397 0.00000 0.00000 0.00000 0.00000 -3.10397 D33 1.03118 0.00000 0.00000 -0.00002 -0.00002 1.03116 D34 -1.06136 0.00000 0.00000 -0.00001 -0.00001 -1.06137 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 -2.10441 0.00000 0.00000 0.00000 0.00000 -2.10441 D37 2.10970 0.00000 0.00000 0.00001 0.00001 2.10971 D38 2.10441 0.00000 0.00000 0.00000 0.00000 2.10441 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.06907 0.00000 0.00000 0.00001 0.00001 -2.06907 D41 -2.10970 0.00000 0.00000 -0.00001 -0.00001 -2.10971 D42 2.06907 0.00000 0.00000 -0.00001 -0.00001 2.06907 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 -0.95478 0.00000 0.00000 0.00000 0.00000 -0.95477 D45 -3.12044 0.00000 0.00000 0.00000 0.00000 -3.12044 D46 1.08148 0.00000 0.00000 0.00000 0.00000 1.08148 D47 1.16823 0.00000 0.00000 0.00000 0.00000 1.16822 D48 -0.99744 0.00000 0.00000 -0.00001 -0.00001 -0.99744 D49 -3.07870 0.00000 0.00000 -0.00001 -0.00001 -3.07871 D50 -3.07828 0.00000 0.00000 0.00000 0.00000 -3.07828 D51 1.03925 0.00000 0.00000 -0.00001 -0.00001 1.03924 D52 -1.04201 0.00000 0.00000 -0.00001 -0.00001 -1.04203 D53 0.94628 0.00000 0.00000 0.00000 0.00000 0.94628 D54 3.09431 0.00000 0.00000 0.00002 0.00002 3.09433 D55 -1.09634 0.00000 0.00000 0.00001 0.00001 -1.09633 D56 -1.08324 0.00000 0.00000 0.00000 0.00000 -1.08324 D57 1.06479 0.00000 0.00000 0.00002 0.00002 1.06481 D58 -3.12586 0.00000 0.00000 0.00001 0.00001 -3.12585 D59 3.10397 0.00000 0.00000 0.00000 0.00000 3.10397 D60 -1.03118 0.00000 0.00000 0.00002 0.00002 -1.03116 D61 1.06136 0.00000 0.00000 0.00001 0.00001 1.06137 D62 1.73825 0.00000 0.00000 0.00013 0.00013 1.73839 D63 -2.43362 0.00000 0.00000 0.00011 0.00011 -2.43351 D64 -0.37430 0.00000 0.00000 0.00013 0.00013 -0.37417 D65 -1.73825 0.00000 0.00000 -0.00013 -0.00013 -1.73839 D66 2.43362 0.00000 0.00000 -0.00011 -0.00011 2.43351 D67 0.37430 0.00000 0.00000 -0.00013 -0.00013 0.37417 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 2.12051 0.00000 0.00000 0.00001 0.00001 2.12052 D70 -2.13727 0.00000 0.00000 0.00003 0.00003 -2.13724 D71 -2.12051 0.00000 0.00000 -0.00001 -0.00001 -2.12052 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 2.02540 0.00000 0.00000 0.00002 0.00002 2.02542 D74 2.13727 0.00000 0.00000 -0.00003 -0.00003 2.13724 D75 -2.02540 0.00000 0.00000 -0.00002 -0.00002 -2.02542 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 1.86456 0.00000 0.00000 0.00007 0.00007 1.86462 D78 -0.22418 0.00000 0.00000 0.00008 0.00008 -0.22410 D79 -2.30568 0.00000 0.00000 0.00006 0.00006 -2.30563 D80 -1.86456 0.00000 0.00000 -0.00007 -0.00007 -1.86462 D81 0.22418 0.00000 0.00000 -0.00008 -0.00008 0.22410 D82 2.30568 0.00000 0.00000 -0.00006 -0.00006 2.30563 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000220 0.001800 YES RMS Displacement 0.000027 0.001200 YES Predicted change in Energy=-5.374177D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3387 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5111 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0867 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5111 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0867 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5572 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0939 -DE/DX = 0.0 ! ! R8 R(3,17) 1.5493 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5561 -DE/DX = 0.0 ! ! R10 R(4,10) 1.0941 -DE/DX = 0.0 ! ! R11 R(4,14) 1.0974 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5572 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0941 -DE/DX = 0.0 ! ! R14 R(5,13) 1.0974 -DE/DX = 0.0 ! ! R15 R(6,12) 1.0939 -DE/DX = 0.0 ! ! R16 R(6,16) 1.5493 -DE/DX = 0.0 ! ! R17 R(15,18) 1.0998 -DE/DX = 0.0 ! ! R18 R(15,21) 1.0968 -DE/DX = 0.0 ! ! R19 R(15,22) 1.4135 -DE/DX = 0.0 ! ! R20 R(15,23) 1.4135 -DE/DX = 0.0 ! ! R21 R(16,17) 1.5536 -DE/DX = 0.0 ! ! R22 R(16,19) 1.097 -DE/DX = 0.0 ! ! R23 R(16,23) 1.4251 -DE/DX = 0.0 ! ! R24 R(17,20) 1.097 -DE/DX = 0.0 ! ! R25 R(17,22) 1.4251 -DE/DX = 0.0 ! ! A1 A(2,1,6) 114.439 -DE/DX = 0.0 ! ! A2 A(2,1,7) 124.0522 -DE/DX = 0.0 ! ! A3 A(6,1,7) 121.5087 -DE/DX = 0.0 ! ! A4 A(1,2,3) 114.439 -DE/DX = 0.0 ! ! A5 A(1,2,8) 124.0522 -DE/DX = 0.0 ! ! A6 A(3,2,8) 121.5087 -DE/DX = 0.0 ! ! A7 A(2,3,4) 108.2579 -DE/DX = 0.0 ! ! A8 A(2,3,9) 112.5785 -DE/DX = 0.0 ! ! A9 A(2,3,17) 108.8312 -DE/DX = 0.0 ! ! A10 A(4,3,9) 111.0727 -DE/DX = 0.0 ! ! A11 A(4,3,17) 106.0813 -DE/DX = 0.0 ! ! A12 A(9,3,17) 109.7839 -DE/DX = 0.0 ! ! A13 A(3,4,5) 109.3711 -DE/DX = 0.0 ! ! A14 A(3,4,10) 109.2247 -DE/DX = 0.0 ! ! A15 A(3,4,14) 109.5385 -DE/DX = 0.0 ! ! A16 A(5,4,10) 110.981 -DE/DX = 0.0 ! ! A17 A(5,4,14) 110.8438 -DE/DX = 0.0 ! ! A18 A(10,4,14) 106.8351 -DE/DX = 0.0 ! ! A19 A(4,5,6) 109.3711 -DE/DX = 0.0 ! ! A20 A(4,5,11) 110.981 -DE/DX = 0.0 ! ! A21 A(4,5,13) 110.8438 -DE/DX = 0.0 ! ! A22 A(6,5,11) 109.2247 -DE/DX = 0.0 ! ! A23 A(6,5,13) 109.5385 -DE/DX = 0.0 ! ! A24 A(11,5,13) 106.8351 -DE/DX = 0.0 ! ! A25 A(1,6,5) 108.2579 -DE/DX = 0.0 ! ! A26 A(1,6,12) 112.5785 -DE/DX = 0.0 ! ! A27 A(1,6,16) 108.8312 -DE/DX = 0.0 ! ! A28 A(5,6,12) 111.0727 -DE/DX = 0.0 ! ! A29 A(5,6,16) 106.0813 -DE/DX = 0.0 ! ! A30 A(12,6,16) 109.7839 -DE/DX = 0.0 ! ! A31 A(18,15,21) 110.0645 -DE/DX = 0.0 ! ! A32 A(18,15,22) 110.5245 -DE/DX = 0.0 ! ! A33 A(18,15,23) 110.5245 -DE/DX = 0.0 ! ! A34 A(21,15,22) 108.8161 -DE/DX = 0.0 ! ! A35 A(21,15,23) 108.8161 -DE/DX = 0.0 ! ! A36 A(22,15,23) 108.0385 -DE/DX = 0.0 ! ! A37 A(6,16,17) 109.5229 -DE/DX = 0.0 ! ! A38 A(6,16,19) 109.3544 -DE/DX = 0.0 ! ! A39 A(6,16,23) 113.7459 -DE/DX = 0.0 ! ! A40 A(17,16,19) 111.9946 -DE/DX = 0.0 ! ! A41 A(17,16,23) 104.9243 -DE/DX = 0.0 ! ! A42 A(19,16,23) 107.2752 -DE/DX = 0.0 ! ! A43 A(3,17,16) 109.5229 -DE/DX = 0.0 ! ! A44 A(3,17,20) 109.3544 -DE/DX = 0.0 ! ! A45 A(3,17,22) 113.7459 -DE/DX = 0.0 ! ! A46 A(16,17,20) 111.9946 -DE/DX = 0.0 ! ! A47 A(16,17,22) 104.9243 -DE/DX = 0.0 ! ! A48 A(20,17,22) 107.2752 -DE/DX = 0.0 ! ! A49 A(15,22,17) 108.7597 -DE/DX = 0.0 ! ! A50 A(15,23,16) 108.7597 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 179.9493 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -179.9493 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 57.7534 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) -179.07 -DE/DX = 0.0 ! ! D7 D(2,1,6,16) -57.1247 -DE/DX = 0.0 ! ! D8 D(7,1,6,5) -122.2959 -DE/DX = 0.0 ! ! D9 D(7,1,6,12) 0.8807 -DE/DX = 0.0 ! ! D10 D(7,1,6,16) 122.826 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -57.7534 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) 179.07 -DE/DX = 0.0 ! ! D13 D(1,2,3,17) 57.1247 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) 122.2959 -DE/DX = 0.0 ! ! D15 D(8,2,3,9) -0.8807 -DE/DX = 0.0 ! ! D16 D(8,2,3,17) -122.826 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) 54.7047 -DE/DX = 0.0 ! ! D18 D(2,3,4,10) -66.9344 -DE/DX = 0.0 ! ! D19 D(2,3,4,14) 176.3722 -DE/DX = 0.0 ! ! D20 D(9,3,4,5) 178.788 -DE/DX = 0.0 ! ! D21 D(9,3,4,10) 57.1489 -DE/DX = 0.0 ! ! D22 D(9,3,4,14) -59.5445 -DE/DX = 0.0 ! ! D23 D(17,3,4,5) -61.9645 -DE/DX = 0.0 ! ! D24 D(17,3,4,10) 176.3964 -DE/DX = 0.0 ! ! D25 D(17,3,4,14) 59.703 -DE/DX = 0.0 ! ! D26 D(2,3,17,16) -54.2178 -DE/DX = 0.0 ! ! D27 D(2,3,17,20) -177.291 -DE/DX = 0.0 ! ! D28 D(2,3,17,22) 62.8156 -DE/DX = 0.0 ! ! D29 D(4,3,17,16) 62.0653 -DE/DX = 0.0 ! ! D30 D(4,3,17,20) -61.008 -DE/DX = 0.0 ! ! D31 D(4,3,17,22) 179.0986 -DE/DX = 0.0 ! ! D32 D(9,3,17,16) -177.8445 -DE/DX = 0.0 ! ! D33 D(9,3,17,20) 59.0823 -DE/DX = 0.0 ! ! D34 D(9,3,17,22) -60.8112 -DE/DX = 0.0 ! ! D35 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D36 D(3,4,5,11) -120.5737 -DE/DX = 0.0 ! ! D37 D(3,4,5,13) 120.8771 -DE/DX = 0.0 ! ! D38 D(10,4,5,6) 120.5737 -DE/DX = 0.0 ! ! D39 D(10,4,5,11) 0.0 -DE/DX = 0.0 ! ! D40 D(10,4,5,13) -118.5492 -DE/DX = 0.0 ! ! D41 D(14,4,5,6) -120.8771 -DE/DX = 0.0 ! ! D42 D(14,4,5,11) 118.5492 -DE/DX = 0.0 ! ! D43 D(14,4,5,13) 0.0 -DE/DX = 0.0 ! ! D44 D(4,5,6,1) -54.7047 -DE/DX = 0.0 ! ! D45 D(4,5,6,12) -178.788 -DE/DX = 0.0 ! ! D46 D(4,5,6,16) 61.9645 -DE/DX = 0.0 ! ! D47 D(11,5,6,1) 66.9344 -DE/DX = 0.0 ! ! D48 D(11,5,6,12) -57.1489 -DE/DX = 0.0 ! ! D49 D(11,5,6,16) -176.3964 -DE/DX = 0.0 ! ! D50 D(13,5,6,1) -176.3722 -DE/DX = 0.0 ! ! D51 D(13,5,6,12) 59.5445 -DE/DX = 0.0 ! ! D52 D(13,5,6,16) -59.703 -DE/DX = 0.0 ! ! D53 D(1,6,16,17) 54.2178 -DE/DX = 0.0 ! ! D54 D(1,6,16,19) 177.291 -DE/DX = 0.0 ! ! D55 D(1,6,16,23) -62.8156 -DE/DX = 0.0 ! ! D56 D(5,6,16,17) -62.0653 -DE/DX = 0.0 ! ! D57 D(5,6,16,19) 61.008 -DE/DX = 0.0 ! ! D58 D(5,6,16,23) -179.0986 -DE/DX = 0.0 ! ! D59 D(12,6,16,17) 177.8445 -DE/DX = 0.0 ! ! D60 D(12,6,16,19) -59.0823 -DE/DX = 0.0 ! ! D61 D(12,6,16,23) 60.8112 -DE/DX = 0.0 ! ! D62 D(18,15,22,17) 99.5947 -DE/DX = 0.0 ! ! D63 D(21,15,22,17) -139.4361 -DE/DX = 0.0 ! ! D64 D(23,15,22,17) -21.4458 -DE/DX = 0.0 ! ! D65 D(18,15,23,16) -99.5947 -DE/DX = 0.0 ! ! D66 D(21,15,23,16) 139.4361 -DE/DX = 0.0 ! ! D67 D(22,15,23,16) 21.4458 -DE/DX = 0.0 ! ! D68 D(6,16,17,3) 0.0 -DE/DX = 0.0 ! ! D69 D(6,16,17,20) 121.4962 -DE/DX = 0.0 ! ! D70 D(6,16,17,22) -122.4568 -DE/DX = 0.0 ! ! D71 D(19,16,17,3) -121.4962 -DE/DX = 0.0 ! ! D72 D(19,16,17,20) 0.0 -DE/DX = 0.0 ! ! D73 D(19,16,17,22) 116.047 -DE/DX = 0.0 ! ! D74 D(23,16,17,3) 122.4568 -DE/DX = 0.0 ! ! D75 D(23,16,17,20) -116.047 -DE/DX = 0.0 ! ! D76 D(23,16,17,22) 0.0 -DE/DX = 0.0 ! ! D77 D(6,16,23,15) 106.8313 -DE/DX = 0.0 ! ! D78 D(17,16,23,15) -12.8445 -DE/DX = 0.0 ! ! D79 D(19,16,23,15) -132.1058 -DE/DX = 0.0 ! ! D80 D(3,17,22,15) -106.8313 -DE/DX = 0.0 ! ! D81 D(16,17,22,15) 12.8445 -DE/DX = 0.0 ! ! 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JR. HIGH SCHOOL, FARGO, N.D. Job cpu time: 0 days 0 hours 7 minutes 5.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 07 10:29:07 2018.