Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5612. 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 18-Dec-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\EXERCUSE 2\631\yf631tsexo .chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts) freq b3lyp/6-31g(d,p) geom=connectivity integral=gri d=ultrafine ---------------------------------------------------------------------- 1/5=1,10=4,14=-1,18=20,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=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; 1/5=1,10=4,14=-1,18=20,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,14=-1,18=20,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.40881 -0.09434 0. C -0.01796 0.49081 1.33315 C -1.33812 0.5567 -0.80394 C -0.01814 2.03177 1.33234 C -1.33843 1.96307 -0.80465 C -0.40952 2.61536 -0.00132 C 1.31333 0.55975 -1.09776 C 1.31331 1.96054 -1.09837 O 2.38203 2.42555 -0.30063 O 2.38238 0.09547 -0.29997 C 3.04649 1.26077 0.25719 H -1.93315 2.50761 -1.53113 H -1.93262 0.01114 -1.52983 H -0.25036 3.6892 -0.09473 H -0.24926 -1.16824 -0.0922 H 1.0531 -0.1567 -1.85356 H 1.05305 2.67645 -1.85465 H 2.90411 1.26107 1.34548 H 4.08827 1.26082 -0.09027 H -0.7366 2.4039 2.0924 H 0.97334 2.42189 1.63856 H -0.73665 0.11935 2.09334 H 0.97346 0.10124 1.64024 Add virtual bond connecting atoms C7 and C1 Dist= 4.05D+00. Add virtual bond connecting atoms C8 and C6 Dist= 4.05D+00. Add virtual bond connecting atoms H18 and H21 Dist= 4.29D+00. Add virtual bond connecting atoms H18 and H23 Dist= 4.29D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5075 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3906 calculate D2E/DX2 analytically ! ! R3 R(1,7) 2.1445 calculate D2E/DX2 analytically ! ! R4 R(1,15) 1.0896 calculate D2E/DX2 analytically ! ! R5 R(2,4) 1.541 calculate D2E/DX2 analytically ! ! R6 R(2,22) 1.1101 calculate D2E/DX2 analytically ! ! R7 R(2,23) 1.1086 calculate D2E/DX2 analytically ! ! R8 R(3,5) 1.4064 calculate D2E/DX2 analytically ! ! R9 R(3,13) 1.0853 calculate D2E/DX2 analytically ! ! R10 R(4,6) 1.5074 calculate D2E/DX2 analytically ! ! R11 R(4,20) 1.1101 calculate D2E/DX2 analytically ! ! R12 R(4,21) 1.1086 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3906 calculate D2E/DX2 analytically ! ! R14 R(5,12) 1.0854 calculate D2E/DX2 analytically ! ! R15 R(6,8) 2.1449 calculate D2E/DX2 analytically ! ! R16 R(6,14) 1.0896 calculate D2E/DX2 analytically ! ! R17 R(7,8) 1.4008 calculate D2E/DX2 analytically ! ! R18 R(7,10) 1.4124 calculate D2E/DX2 analytically ! ! R19 R(7,16) 1.0734 calculate D2E/DX2 analytically ! ! R20 R(8,9) 1.4124 calculate D2E/DX2 analytically ! ! R21 R(8,17) 1.0734 calculate D2E/DX2 analytically ! ! R22 R(9,11) 1.4524 calculate D2E/DX2 analytically ! ! R23 R(10,11) 1.4524 calculate D2E/DX2 analytically ! ! R24 R(11,18) 1.0976 calculate D2E/DX2 analytically ! ! R25 R(11,19) 1.0982 calculate D2E/DX2 analytically ! ! R26 R(18,21) 2.2718 calculate D2E/DX2 analytically ! ! R27 R(18,23) 2.2714 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 120.1862 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 97.2443 calculate D2E/DX2 analytically ! ! A3 A(2,1,15) 114.7996 calculate D2E/DX2 analytically ! ! A4 A(3,1,7) 95.6198 calculate D2E/DX2 analytically ! ! A5 A(3,1,15) 120.6875 calculate D2E/DX2 analytically ! ! A6 A(7,1,15) 98.0316 calculate D2E/DX2 analytically ! ! A7 A(1,2,4) 112.8096 calculate D2E/DX2 analytically ! ! A8 A(1,2,22) 107.9296 calculate D2E/DX2 analytically ! ! A9 A(1,2,23) 109.9034 calculate D2E/DX2 analytically ! ! A10 A(4,2,22) 109.5662 calculate D2E/DX2 analytically ! ! A11 A(4,2,23) 110.589 calculate D2E/DX2 analytically ! ! A12 A(22,2,23) 105.7656 calculate D2E/DX2 analytically ! ! A13 A(1,3,5) 117.9438 calculate D2E/DX2 analytically ! ! A14 A(1,3,13) 121.1565 calculate D2E/DX2 analytically ! ! A15 A(5,3,13) 120.1455 calculate D2E/DX2 analytically ! ! A16 A(2,4,6) 112.8075 calculate D2E/DX2 analytically ! ! A17 A(2,4,20) 109.5684 calculate D2E/DX2 analytically ! ! A18 A(2,4,21) 110.5885 calculate D2E/DX2 analytically ! ! A19 A(6,4,20) 107.9343 calculate D2E/DX2 analytically ! ! A20 A(6,4,21) 109.8979 calculate D2E/DX2 analytically ! ! A21 A(20,4,21) 105.7674 calculate D2E/DX2 analytically ! ! A22 A(3,5,6) 117.9461 calculate D2E/DX2 analytically ! ! A23 A(3,5,12) 120.1441 calculate D2E/DX2 analytically ! ! A24 A(6,5,12) 121.156 calculate D2E/DX2 analytically ! ! A25 A(4,6,5) 120.1944 calculate D2E/DX2 analytically ! ! A26 A(4,6,8) 97.2252 calculate D2E/DX2 analytically ! ! A27 A(4,6,14) 114.8008 calculate D2E/DX2 analytically ! ! A28 A(5,6,8) 95.6167 calculate D2E/DX2 analytically ! ! A29 A(5,6,14) 120.6875 calculate D2E/DX2 analytically ! ! A30 A(8,6,14) 98.0305 calculate D2E/DX2 analytically ! ! A31 A(1,7,8) 107.7714 calculate D2E/DX2 analytically ! ! A32 A(1,7,10) 102.6168 calculate D2E/DX2 analytically ! ! A33 A(1,7,16) 87.8314 calculate D2E/DX2 analytically ! ! A34 A(8,7,10) 109.2064 calculate D2E/DX2 analytically ! ! A35 A(8,7,16) 131.8461 calculate D2E/DX2 analytically ! ! A36 A(10,7,16) 111.2112 calculate D2E/DX2 analytically ! ! A37 A(6,8,7) 107.7637 calculate D2E/DX2 analytically ! ! A38 A(6,8,9) 102.6147 calculate D2E/DX2 analytically ! ! A39 A(6,8,17) 87.8221 calculate D2E/DX2 analytically ! ! A40 A(7,8,9) 109.2069 calculate D2E/DX2 analytically ! ! A41 A(7,8,17) 131.8553 calculate D2E/DX2 analytically ! ! A42 A(9,8,17) 111.2127 calculate D2E/DX2 analytically ! ! A43 A(8,9,11) 107.4018 calculate D2E/DX2 analytically ! ! A44 A(7,10,11) 107.4002 calculate D2E/DX2 analytically ! ! A45 A(9,11,10) 106.6745 calculate D2E/DX2 analytically ! ! A46 A(9,11,18) 108.739 calculate D2E/DX2 analytically ! ! A47 A(9,11,19) 108.2065 calculate D2E/DX2 analytically ! ! A48 A(10,11,18) 108.7404 calculate D2E/DX2 analytically ! ! A49 A(10,11,19) 108.206 calculate D2E/DX2 analytically ! ! A50 A(18,11,19) 115.8983 calculate D2E/DX2 analytically ! ! A51 A(11,18,21) 103.7866 calculate D2E/DX2 analytically ! ! A52 A(11,18,23) 103.8153 calculate D2E/DX2 analytically ! ! A53 A(21,18,23) 61.4324 calculate D2E/DX2 analytically ! ! A54 A(4,21,18) 122.9998 calculate D2E/DX2 analytically ! ! A55 A(2,23,18) 123.0073 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,4) -33.6252 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,22) 87.5681 calculate D2E/DX2 analytically ! ! D3 D(3,1,2,23) -157.5428 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,4) 67.2192 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,22) -171.5874 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,23) -56.6984 calculate D2E/DX2 analytically ! ! D7 D(15,1,2,4) 169.5694 calculate D2E/DX2 analytically ! ! D8 D(15,1,2,22) -69.2372 calculate D2E/DX2 analytically ! ! D9 D(15,1,2,23) 45.6518 calculate D2E/DX2 analytically ! ! D10 D(2,1,3,5) 35.2907 calculate D2E/DX2 analytically ! ! D11 D(2,1,3,13) -154.6453 calculate D2E/DX2 analytically ! ! D12 D(7,1,3,5) -66.4701 calculate D2E/DX2 analytically ! ! D13 D(7,1,3,13) 103.5939 calculate D2E/DX2 analytically ! ! D14 D(15,1,3,5) -169.2762 calculate D2E/DX2 analytically ! ! D15 D(15,1,3,13) 0.7878 calculate D2E/DX2 analytically ! ! D16 D(2,1,7,8) -63.1772 calculate D2E/DX2 analytically ! ! D17 D(2,1,7,10) 52.0208 calculate D2E/DX2 analytically ! ! D18 D(2,1,7,16) 163.2776 calculate D2E/DX2 analytically ! ! D19 D(3,1,7,8) 58.2768 calculate D2E/DX2 analytically ! ! D20 D(3,1,7,10) 173.4748 calculate D2E/DX2 analytically ! ! D21 D(3,1,7,16) -75.2683 calculate D2E/DX2 analytically ! ! D22 D(15,1,7,8) -179.5971 calculate D2E/DX2 analytically ! ! D23 D(15,1,7,10) -64.3991 calculate D2E/DX2 analytically ! ! D24 D(15,1,7,16) 46.8578 calculate D2E/DX2 analytically ! ! D25 D(1,2,4,6) 0.0171 calculate D2E/DX2 analytically ! ! D26 D(1,2,4,20) 120.2819 calculate D2E/DX2 analytically ! ! D27 D(1,2,4,21) -123.5125 calculate D2E/DX2 analytically ! ! D28 D(22,2,4,6) -120.2416 calculate D2E/DX2 analytically ! ! D29 D(22,2,4,20) 0.0232 calculate D2E/DX2 analytically ! ! D30 D(22,2,4,21) 116.2288 calculate D2E/DX2 analytically ! ! D31 D(23,2,4,6) 123.5559 calculate D2E/DX2 analytically ! ! D32 D(23,2,4,20) -116.1792 calculate D2E/DX2 analytically ! ! D33 D(23,2,4,21) 0.0263 calculate D2E/DX2 analytically ! ! D34 D(1,2,23,18) 98.6334 calculate D2E/DX2 analytically ! ! D35 D(4,2,23,18) -26.5671 calculate D2E/DX2 analytically ! ! D36 D(22,2,23,18) -145.1081 calculate D2E/DX2 analytically ! ! D37 D(1,3,5,6) -0.0053 calculate D2E/DX2 analytically ! ! D38 D(1,3,5,12) 170.1657 calculate D2E/DX2 analytically ! ! D39 D(13,3,5,6) -170.1737 calculate D2E/DX2 analytically ! ! D40 D(13,3,5,12) -0.0027 calculate D2E/DX2 analytically ! ! D41 D(2,4,6,5) 33.5965 calculate D2E/DX2 analytically ! ! D42 D(2,4,6,8) -67.2345 calculate D2E/DX2 analytically ! ! D43 D(2,4,6,14) -169.5741 calculate D2E/DX2 analytically ! ! D44 D(20,4,6,5) -87.6015 calculate D2E/DX2 analytically ! ! D45 D(20,4,6,8) 171.5675 calculate D2E/DX2 analytically ! ! D46 D(20,4,6,14) 69.2279 calculate D2E/DX2 analytically ! ! D47 D(21,4,6,5) 157.5077 calculate D2E/DX2 analytically ! ! D48 D(21,4,6,8) 56.6768 calculate D2E/DX2 analytically ! ! D49 D(21,4,6,14) -45.6628 calculate D2E/DX2 analytically ! ! D50 D(2,4,21,18) 26.5165 calculate D2E/DX2 analytically ! ! D51 D(6,4,21,18) -98.677 calculate D2E/DX2 analytically ! ! D52 D(20,4,21,18) 145.0608 calculate D2E/DX2 analytically ! ! D53 D(3,5,6,4) -35.2754 calculate D2E/DX2 analytically ! ! D54 D(3,5,6,8) 66.4627 calculate D2E/DX2 analytically ! ! D55 D(3,5,6,14) 169.2656 calculate D2E/DX2 analytically ! ! D56 D(12,5,6,4) 154.6579 calculate D2E/DX2 analytically ! ! D57 D(12,5,6,8) -103.6039 calculate D2E/DX2 analytically ! ! D58 D(12,5,6,14) -0.801 calculate D2E/DX2 analytically ! ! D59 D(4,6,8,7) 63.2052 calculate D2E/DX2 analytically ! ! D60 D(4,6,8,9) -51.9892 calculate D2E/DX2 analytically ! ! D61 D(4,6,8,17) -163.2454 calculate D2E/DX2 analytically ! ! D62 D(5,6,8,7) -58.2529 calculate D2E/DX2 analytically ! ! D63 D(5,6,8,9) -173.4473 calculate D2E/DX2 analytically ! ! D64 D(5,6,8,17) 75.2965 calculate D2E/DX2 analytically ! ! D65 D(14,6,8,7) 179.6219 calculate D2E/DX2 analytically ! ! D66 D(14,6,8,9) 64.4274 calculate D2E/DX2 analytically ! ! D67 D(14,6,8,17) -46.8287 calculate D2E/DX2 analytically ! ! D68 D(1,7,8,6) -0.0136 calculate D2E/DX2 analytically ! ! D69 D(1,7,8,9) 110.7461 calculate D2E/DX2 analytically ! ! D70 D(1,7,8,17) -103.5122 calculate D2E/DX2 analytically ! ! D71 D(10,7,8,6) -110.7795 calculate D2E/DX2 analytically ! ! D72 D(10,7,8,9) -0.0197 calculate D2E/DX2 analytically ! ! D73 D(10,7,8,17) 145.7219 calculate D2E/DX2 analytically ! ! D74 D(16,7,8,6) 103.5011 calculate D2E/DX2 analytically ! ! D75 D(16,7,8,9) -145.7391 calculate D2E/DX2 analytically ! ! D76 D(16,7,8,17) 0.0025 calculate D2E/DX2 analytically ! ! D77 D(1,7,10,11) -112.0932 calculate D2E/DX2 analytically ! ! D78 D(8,7,10,11) 2.0604 calculate D2E/DX2 analytically ! ! D79 D(16,7,10,11) 155.3118 calculate D2E/DX2 analytically ! ! D80 D(6,8,9,11) 112.1149 calculate D2E/DX2 analytically ! ! D81 D(7,8,9,11) -2.0291 calculate D2E/DX2 analytically ! ! D82 D(17,8,9,11) -155.3008 calculate D2E/DX2 analytically ! ! D83 D(8,9,11,10) 3.229 calculate D2E/DX2 analytically ! ! D84 D(8,9,11,18) -113.8854 calculate D2E/DX2 analytically ! ! D85 D(8,9,11,19) 119.4513 calculate D2E/DX2 analytically ! ! D86 D(7,10,11,9) -3.2407 calculate D2E/DX2 analytically ! ! D87 D(7,10,11,18) 113.8728 calculate D2E/DX2 analytically ! ! D88 D(7,10,11,19) -119.4633 calculate D2E/DX2 analytically ! ! D89 D(9,11,18,21) 26.1448 calculate D2E/DX2 analytically ! ! D90 D(9,11,18,23) 89.612 calculate D2E/DX2 analytically ! ! D91 D(10,11,18,21) -89.6438 calculate D2E/DX2 analytically ! ! D92 D(10,11,18,23) -26.1766 calculate D2E/DX2 analytically ! ! D93 D(19,11,18,21) 148.2503 calculate D2E/DX2 analytically ! ! D94 D(19,11,18,23) -148.2825 calculate D2E/DX2 analytically ! ! D95 D(11,18,21,4) 69.3118 calculate D2E/DX2 analytically ! ! D96 D(23,18,21,4) -29.1041 calculate D2E/DX2 analytically ! ! D97 D(11,18,23,2) -69.2411 calculate D2E/DX2 analytically ! ! D98 D(21,18,23,2) 29.1269 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.408805 -0.094340 0.000000 2 6 0 -0.017956 0.490812 1.333153 3 6 0 -1.338117 0.556696 -0.803944 4 6 0 -0.018138 2.031769 1.332337 5 6 0 -1.338428 1.963067 -0.804654 6 6 0 -0.409524 2.615358 -0.001320 7 6 0 1.313334 0.559751 -1.097762 8 6 0 1.313306 1.960539 -1.098366 9 8 0 2.382035 2.425547 -0.300629 10 8 0 2.382384 0.095473 -0.299971 11 6 0 3.046490 1.260766 0.257187 12 1 0 -1.933151 2.507607 -1.531133 13 1 0 -1.932621 0.011140 -1.529831 14 1 0 -0.250359 3.689201 -0.094733 15 1 0 -0.249264 -1.168240 -0.092197 16 1 0 1.053097 -0.156698 -1.853556 17 1 0 1.053048 2.676445 -1.854648 18 1 0 2.904106 1.261068 1.345478 19 1 0 4.088273 1.260818 -0.090267 20 1 0 -0.736599 2.403901 2.092402 21 1 0 0.973340 2.421892 1.638555 22 1 0 -0.736651 0.119352 2.093335 23 1 0 0.973458 0.101243 1.640235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507469 0.000000 3 C 1.390609 2.512837 0.000000 4 C 2.539307 1.540957 2.912367 0.000000 5 C 2.396788 2.912284 1.406371 2.512890 0.000000 6 C 2.709698 2.539260 2.396785 1.507448 1.390572 7 C 2.144453 2.772442 2.667683 3.137680 3.014473 8 C 2.897344 3.137617 3.014549 2.772388 2.667952 9 O 3.772134 3.488897 4.193502 2.929585 3.782826 10 O 2.813672 2.930020 3.782703 3.489438 4.193692 11 C 3.720419 3.337868 4.565796 3.338014 4.565987 12 H 3.382030 3.992439 2.165392 3.477522 1.085353 13 H 2.161834 3.477457 1.085347 3.992517 2.165402 14 H 3.788042 3.510351 3.390986 2.199440 2.160421 15 H 1.089594 2.199450 2.160460 3.510381 3.391011 16 H 2.361507 3.423673 2.707124 4.010841 3.363479 17 H 3.640602 4.010750 3.363775 3.423437 2.707499 18 H 3.823980 3.021902 4.807558 3.022195 4.807803 19 H 4.697692 4.413632 5.518227 4.413704 5.518386 20 H 3.275180 2.180095 3.487522 1.110120 2.991566 21 H 3.305542 2.192033 3.845464 1.108600 3.394711 22 H 2.129601 1.110127 2.991197 2.180073 3.487085 23 H 2.153898 1.108587 3.394824 2.192030 3.845606 6 7 8 9 10 6 C 0.000000 7 C 2.897576 0.000000 8 C 2.144864 1.400788 0.000000 9 O 2.813968 2.293194 1.412373 0.000000 10 O 3.772766 1.412407 2.293215 2.330074 0.000000 11 C 3.720992 2.308926 2.308925 1.452368 1.452367 12 H 2.161800 3.810724 3.320550 4.487951 5.094899 13 H 3.382029 3.320223 3.810822 5.094758 4.487643 14 H 1.089586 3.639321 2.537834 2.927236 4.459634 15 H 3.788081 2.537484 3.639129 4.458978 2.926724 16 H 3.640650 1.073428 2.262899 3.293273 2.060151 17 H 2.361710 2.262967 1.073414 2.060129 3.293261 18 H 3.824671 2.998637 2.998713 2.082844 2.082861 19 H 4.698177 3.034275 3.034191 2.076558 2.076551 20 H 2.129639 4.216665 3.818335 3.931023 4.558546 21 H 2.153818 3.327250 2.796276 2.396846 3.339987 22 H 3.274849 3.818310 4.216545 4.558048 3.931522 23 H 3.305770 2.796851 3.327524 3.339675 2.397813 11 12 13 14 15 11 C 0.000000 12 H 5.435948 0.000000 13 H 5.435673 2.496467 0.000000 14 H 4.109788 2.508226 4.291578 0.000000 15 H 4.109031 4.291604 2.508270 4.857442 0.000000 16 H 3.230798 4.014991 3.007903 4.425313 2.412830 17 H 3.230759 3.008414 4.015417 2.412850 4.425365 18 H 1.097566 5.764356 5.763996 4.233283 4.232279 19 H 1.098197 6.315705 6.315473 4.972001 4.971373 20 H 4.357354 3.817394 4.502926 2.583019 4.215467 21 H 2.748516 4.301390 4.928996 2.471396 4.168850 22 H 4.357341 4.502460 3.816987 4.215204 2.583019 23 H 2.748595 4.929152 4.301480 4.169087 2.471428 16 17 18 19 20 16 H 0.000000 17 H 2.833143 0.000000 18 H 3.958549 3.958600 0.000000 19 H 3.785609 3.785450 1.861079 0.000000 20 H 5.032918 4.342386 3.888277 5.417571 0.000000 21 H 4.341696 3.503372 2.271842 3.746962 1.769235 22 H 4.342505 5.032725 3.888177 5.417652 2.284549 23 H 3.504205 4.341913 2.271448 3.747175 2.903616 21 22 23 21 H 0.000000 22 H 2.903891 0.000000 23 H 2.320650 1.769209 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 1.093866 1.354857 0.101724 2 6 0 0.703017 0.769705 1.434877 3 6 0 2.023178 0.703821 -0.702220 4 6 0 0.703199 -0.771252 1.434061 5 6 0 2.023489 -0.702550 -0.702930 6 6 0 1.094585 -1.354841 0.100404 7 6 0 -0.628273 0.700766 -0.996038 8 6 0 -0.628245 -0.700022 -0.996642 9 8 0 -1.696974 -1.165030 -0.198905 10 8 0 -1.697323 1.165044 -0.198247 11 6 0 -2.361429 -0.000249 0.358911 12 1 0 2.618212 -1.247090 -1.429409 13 1 0 2.617682 1.249377 -1.428107 14 1 0 0.935420 -2.428684 0.006991 15 1 0 0.934325 2.428757 0.009527 16 1 0 -0.368036 1.417215 -1.751832 17 1 0 -0.367987 -1.415928 -1.752924 18 1 0 -2.219045 -0.000551 1.447202 19 1 0 -3.403212 -0.000301 0.011457 20 1 0 1.421660 -1.143384 2.194126 21 1 0 -0.288279 -1.161375 1.740279 22 1 0 1.421712 1.141165 2.195059 23 1 0 -0.288397 1.159274 1.741959 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8999739 1.0978479 1.0232279 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 660.4945412941 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 7.71D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=329173426. 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) = -500.499598433 A.U. after 15 cycles NFock= 15 Conv=0.29D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 225 NBasis= 225 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 225 NOA= 41 NOB= 41 NVA= 184 NVB= 184 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=329008707. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 1.27D-01 1.85D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 1.47D-02 3.00D-02. 66 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 1.30D-04 2.35D-03. 66 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 3.07D-07 8.00D-05. 66 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 4.25D-10 3.02D-06. 52 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 4.78D-13 7.48D-08. 8 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 4.73D-16 2.16D-09. InvSVY: IOpt=1 It= 1 EMax= 7.22D-16 Solved reduced A of dimension 390 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.17098 -19.17097 -10.29395 -10.24171 -10.24118 Alpha occ. eigenvalues -- -10.18863 -10.18860 -10.18105 -10.18085 -10.16719 Alpha occ. eigenvalues -- -10.16667 -1.08843 -0.99971 -0.83547 -0.76065 Alpha occ. eigenvalues -- -0.73429 -0.73252 -0.64124 -0.61215 -0.59932 Alpha occ. eigenvalues -- -0.58696 -0.52703 -0.51100 -0.49296 -0.47010 Alpha occ. eigenvalues -- -0.44258 -0.44228 -0.43475 -0.40685 -0.39897 Alpha occ. eigenvalues -- -0.38825 -0.38551 -0.37202 -0.35590 -0.34743 Alpha occ. eigenvalues -- -0.32430 -0.31719 -0.31334 -0.27962 -0.20299 Alpha occ. eigenvalues -- -0.18440 Alpha virt. eigenvalues -- -0.00016 0.01690 0.07996 0.10680 0.11286 Alpha virt. eigenvalues -- 0.12074 0.12475 0.13249 0.14404 0.14629 Alpha virt. eigenvalues -- 0.16372 0.16799 0.17534 0.19147 0.19189 Alpha virt. eigenvalues -- 0.20297 0.22829 0.23499 0.24212 0.25173 Alpha virt. eigenvalues -- 0.30798 0.31199 0.32588 0.35718 0.43454 Alpha virt. eigenvalues -- 0.46899 0.47325 0.48714 0.51055 0.51836 Alpha virt. eigenvalues -- 0.54054 0.54076 0.55055 0.56052 0.57138 Alpha virt. eigenvalues -- 0.60166 0.61519 0.62793 0.64115 0.67546 Alpha virt. eigenvalues -- 0.68293 0.70208 0.71523 0.73886 0.76143 Alpha virt. eigenvalues -- 0.77037 0.78964 0.79364 0.79973 0.82184 Alpha virt. eigenvalues -- 0.83523 0.83812 0.84420 0.86192 0.86467 Alpha virt. eigenvalues -- 0.87181 0.87509 0.87978 0.90288 0.90824 Alpha virt. eigenvalues -- 0.92311 0.93558 0.99406 0.99972 1.01851 Alpha virt. eigenvalues -- 1.02578 1.07831 1.08864 1.11294 1.17072 Alpha virt. eigenvalues -- 1.17638 1.21181 1.22007 1.27046 1.27311 Alpha virt. eigenvalues -- 1.33343 1.34004 1.36823 1.39069 1.39582 Alpha virt. eigenvalues -- 1.44399 1.44528 1.47321 1.49365 1.57980 Alpha virt. eigenvalues -- 1.58872 1.61616 1.66088 1.70212 1.70257 Alpha virt. eigenvalues -- 1.72159 1.72811 1.76997 1.80714 1.84711 Alpha virt. eigenvalues -- 1.85554 1.86999 1.89886 1.91280 1.91390 Alpha virt. eigenvalues -- 1.91752 1.92084 1.94473 1.94765 1.96204 Alpha virt. eigenvalues -- 1.99028 2.00954 2.02046 2.05287 2.06067 Alpha virt. eigenvalues -- 2.06312 2.06701 2.08333 2.13526 2.15168 Alpha virt. eigenvalues -- 2.21537 2.25502 2.26587 2.27568 2.28556 Alpha virt. eigenvalues -- 2.30293 2.32468 2.33999 2.36532 2.39046 Alpha virt. eigenvalues -- 2.39820 2.43139 2.43816 2.44545 2.45308 Alpha virt. eigenvalues -- 2.46766 2.47827 2.49607 2.50472 2.52966 Alpha virt. eigenvalues -- 2.55555 2.55577 2.58725 2.58914 2.60646 Alpha virt. eigenvalues -- 2.61887 2.62136 2.63838 2.69593 2.72018 Alpha virt. eigenvalues -- 2.72877 2.75371 2.76308 2.77378 2.80446 Alpha virt. eigenvalues -- 2.81258 2.83921 2.89000 2.89191 2.91824 Alpha virt. eigenvalues -- 2.95903 2.98218 3.06881 3.09749 3.10845 Alpha virt. eigenvalues -- 3.23882 3.25176 3.26128 3.27564 3.28232 Alpha virt. eigenvalues -- 3.33136 3.35193 3.37728 3.41074 3.47759 Alpha virt. eigenvalues -- 3.53479 3.68076 3.77215 4.08016 4.22004 Alpha virt. eigenvalues -- 4.26330 4.37023 4.41054 4.54291 4.54481 Alpha virt. eigenvalues -- 4.60763 4.68642 4.86216 5.12586 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.001654 0.373582 0.505253 -0.037033 -0.048904 -0.025245 2 C 0.373582 4.950695 -0.026356 0.343823 -0.029158 -0.037045 3 C 0.505253 -0.026356 4.882145 -0.029158 0.550015 -0.048915 4 C -0.037033 0.343823 -0.029158 4.950719 -0.026368 0.373605 5 C -0.048904 -0.029158 0.550015 -0.026368 4.881941 0.505351 6 C -0.025245 -0.037045 -0.048915 0.373605 0.505351 5.001559 7 C 0.159597 -0.009612 -0.034631 -0.018403 -0.032294 -0.013132 8 C -0.013136 -0.018414 -0.032312 -0.009596 -0.034558 0.159533 9 O -0.000632 0.001212 0.001012 -0.008037 0.001011 -0.020233 10 O -0.020250 -0.008007 0.001013 0.001206 0.001011 -0.000628 11 C 0.000248 -0.000269 -0.000137 -0.000271 -0.000137 0.000250 12 H 0.006128 -0.000127 -0.049008 0.005260 0.378598 -0.051765 13 H -0.051765 0.005259 0.378599 -0.000126 -0.049000 0.006128 14 H 0.000176 0.005472 0.007215 -0.048585 -0.040297 0.373932 15 H 0.373931 -0.048579 -0.040294 0.005472 0.007215 0.000176 16 H -0.030500 0.001262 -0.006508 0.000303 0.002430 0.001752 17 H 0.001751 0.000303 0.002432 0.001257 -0.006509 -0.030469 18 H 0.000877 0.000434 -0.000071 0.000440 -0.000071 0.000876 19 H -0.000126 0.000086 0.000013 0.000086 0.000013 -0.000126 20 H 0.002094 -0.032719 0.002143 0.381682 -0.006207 -0.038571 21 H 0.001870 -0.030747 0.000967 0.361411 0.004064 -0.033840 22 H -0.038572 0.381682 -0.006215 -0.032717 0.002147 0.002091 23 H -0.033835 0.361419 0.004066 -0.030754 0.000966 0.001873 7 8 9 10 11 12 1 C 0.159597 -0.013136 -0.000632 -0.020250 0.000248 0.006128 2 C -0.009612 -0.018414 0.001212 -0.008007 -0.000269 -0.000127 3 C -0.034631 -0.032312 0.001012 0.001013 -0.000137 -0.049008 4 C -0.018403 -0.009596 -0.008037 0.001206 -0.000271 0.005260 5 C -0.032294 -0.034558 0.001011 0.001011 -0.000137 0.378598 6 C -0.013132 0.159533 -0.020233 -0.000628 0.000250 -0.051765 7 C 4.898009 0.451569 -0.033165 0.205938 -0.050594 0.000032 8 C 0.451569 4.898027 0.205948 -0.033158 -0.050604 0.001015 9 O -0.033165 0.205948 8.256496 -0.039993 0.245781 -0.000033 10 O 0.205938 -0.033158 -0.039993 8.256525 0.245799 0.000002 11 C -0.050594 -0.050604 0.245781 0.245799 4.559973 0.000000 12 H 0.000032 0.001015 -0.000033 0.000002 0.000000 0.653981 13 H 0.001013 0.000032 0.000002 -0.000033 0.000000 -0.007980 14 H 0.001967 -0.014127 0.001412 -0.000025 -0.000080 -0.008030 15 H -0.014139 0.001970 -0.000025 0.001414 -0.000081 -0.000143 16 H 0.394470 -0.039763 0.002430 -0.036933 0.005391 0.000003 17 H -0.039762 0.394478 -0.036935 0.002428 0.005391 0.000638 18 H 0.005072 0.005080 -0.047568 -0.047565 0.368499 0.000000 19 H 0.002912 0.002907 -0.037342 -0.037349 0.375504 0.000000 20 H 0.000419 0.002561 0.000090 -0.000033 -0.000031 -0.000034 21 H 0.001349 -0.012597 0.016090 -0.000035 -0.001321 -0.000201 22 H 0.002562 0.000420 -0.000033 0.000090 -0.000031 0.000006 23 H -0.012573 0.001348 -0.000036 0.016060 -0.001317 0.000017 13 14 15 16 17 18 1 C -0.051765 0.000176 0.373931 -0.030500 0.001751 0.000877 2 C 0.005259 0.005472 -0.048579 0.001262 0.000303 0.000434 3 C 0.378599 0.007215 -0.040294 -0.006508 0.002432 -0.000071 4 C -0.000126 -0.048585 0.005472 0.000303 0.001257 0.000440 5 C -0.049000 -0.040297 0.007215 0.002430 -0.006509 -0.000071 6 C 0.006128 0.373932 0.000176 0.001752 -0.030469 0.000876 7 C 0.001013 0.001967 -0.014139 0.394470 -0.039762 0.005072 8 C 0.000032 -0.014127 0.001970 -0.039763 0.394478 0.005080 9 O 0.000002 0.001412 -0.000025 0.002430 -0.036935 -0.047568 10 O -0.000033 -0.000025 0.001414 -0.036933 0.002428 -0.047565 11 C 0.000000 -0.000080 -0.000081 0.005391 0.005391 0.368499 12 H -0.007980 -0.008030 -0.000143 0.000003 0.000638 0.000000 13 H 0.653975 -0.000143 -0.008029 0.000640 0.000003 0.000000 14 H -0.000143 0.641900 -0.000004 -0.000049 -0.002128 0.000016 15 H -0.008029 -0.000004 0.641891 -0.002131 -0.000049 0.000016 16 H 0.000640 -0.000049 -0.002131 0.581387 -0.001059 -0.000373 17 H 0.000003 -0.002128 -0.000049 -0.001059 0.581348 -0.000373 18 H 0.000000 0.000016 0.000016 -0.000373 -0.000373 0.674577 19 H 0.000000 0.000001 0.000001 0.000104 0.000104 -0.063814 20 H 0.000007 -0.001069 -0.000133 0.000007 -0.000107 0.000047 21 H 0.000017 -0.001375 -0.000180 -0.000068 0.000720 -0.002278 22 H -0.000034 -0.000133 -0.001069 -0.000107 0.000007 0.000047 23 H -0.000201 -0.000180 -0.001377 0.000719 -0.000068 -0.002278 19 20 21 22 23 1 C -0.000126 0.002094 0.001870 -0.038572 -0.033835 2 C 0.000086 -0.032719 -0.030747 0.381682 0.361419 3 C 0.000013 0.002143 0.000967 -0.006215 0.004066 4 C 0.000086 0.381682 0.361411 -0.032717 -0.030754 5 C 0.000013 -0.006207 0.004064 0.002147 0.000966 6 C -0.000126 -0.038571 -0.033840 0.002091 0.001873 7 C 0.002912 0.000419 0.001349 0.002562 -0.012573 8 C 0.002907 0.002561 -0.012597 0.000420 0.001348 9 O -0.037342 0.000090 0.016090 -0.000033 -0.000036 10 O -0.037349 -0.000033 -0.000035 0.000090 0.016060 11 C 0.375504 -0.000031 -0.001321 -0.000031 -0.001317 12 H 0.000000 -0.000034 -0.000201 0.000006 0.000017 13 H 0.000000 0.000007 0.000017 -0.000034 -0.000201 14 H 0.000001 -0.001069 -0.001375 -0.000133 -0.000180 15 H 0.000001 -0.000133 -0.000180 -0.001069 -0.001377 16 H 0.000104 0.000007 -0.000068 -0.000107 0.000719 17 H 0.000104 -0.000107 0.000720 0.000007 -0.000068 18 H -0.063814 0.000047 -0.002278 0.000047 -0.002278 19 H 0.642198 -0.000002 0.000308 -0.000002 0.000308 20 H -0.000002 0.638807 -0.040854 -0.014870 0.004868 21 H 0.000308 -0.040854 0.645160 0.004870 -0.015444 22 H -0.000002 -0.014870 0.004870 0.638803 -0.040855 23 H 0.000308 0.004868 -0.015444 -0.040855 0.645198 Mulliken charges: 1 1 C -0.127162 2 C -0.184198 3 C -0.061271 4 C -0.184215 5 C -0.061258 6 C -0.127157 7 C 0.133394 8 C 0.133375 9 O -0.507452 10 O -0.507478 11 C 0.298038 12 H 0.071641 13 H 0.071638 14 H 0.084133 15 H 0.084146 16 H 0.126594 17 H 0.126596 18 H 0.108410 19 H 0.114218 20 H 0.101903 21 H 0.102115 22 H 0.101913 23 H 0.102076 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.043016 2 C 0.019792 3 C 0.010367 4 C 0.019803 5 C 0.010383 6 C -0.043025 7 C 0.259988 8 C 0.259972 9 O -0.507452 10 O -0.507478 11 C 0.520666 APT charges: 1 1 C -0.569623 2 C -0.794289 3 C -0.464133 4 C -0.794205 5 C -0.464067 6 C -0.569628 7 C -0.327668 8 C -0.327765 9 O -0.354333 10 O -0.354379 11 C -0.471682 12 H 0.561774 13 H 0.561760 14 H 0.432068 15 H 0.432055 16 H 0.486147 17 H 0.486186 18 H 0.284126 19 H 0.608714 20 H 0.522818 21 H 0.296626 22 H 0.522786 23 H 0.296709 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.137567 2 C 0.025207 3 C 0.097627 4 C 0.025240 5 C 0.097707 6 C -0.137560 7 C 0.158479 8 C 0.158421 9 O -0.354333 10 O -0.354379 11 C 0.421159 Electronic spatial extent (au): = 1390.8592 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3158 Y= -0.0002 Z= -0.1888 Tot= 0.3680 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8455 YY= -66.1933 ZZ= -61.7540 XY= 0.0016 XZ= -2.5548 YZ= -0.0011 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.2479 YY= -1.5957 ZZ= 2.8436 XY= 0.0016 XZ= -2.5548 YZ= -0.0011 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -34.9601 YYY= 0.0065 ZZZ= -2.8173 XYY= 5.2229 XXY= -0.0065 XXZ= 1.5607 XZZ= -3.9989 YZZ= -0.0034 YYZ= -5.0487 XYZ= 0.0022 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -927.5566 YYYY= -455.3375 ZZZZ= -407.6976 XXXY= 0.0168 XXXZ= -19.1321 YYYX= 0.0009 YYYZ= -0.0011 ZZZX= 0.4843 ZZZY= 0.0114 XXYY= -253.8403 XXZZ= -216.7619 YYZZ= -138.1524 XXYZ= -0.0082 YYXZ= -3.4639 ZZXY= -0.0032 N-N= 6.604945412941D+02 E-N=-2.486082316000D+03 KE= 4.958259755564D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 196.417 0.007 177.351 -1.125 0.016 130.407 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 0.019574155 0.000602155 -0.006850811 2 6 0.000937864 -0.009000820 0.012787888 3 6 -0.018939067 0.018644769 0.000128537 4 6 0.000952339 0.009014314 0.012770903 5 6 -0.018934421 -0.018666864 0.000131160 6 6 0.019592674 -0.000587734 -0.006839345 7 6 0.001780340 -0.021426427 0.021769127 8 6 0.001770489 0.021437057 0.021762501 9 8 0.007357248 -0.017405557 -0.001436303 10 8 0.007338754 0.017412933 -0.001435079 11 6 -0.020611821 -0.000013971 -0.021291093 12 1 0.000643460 0.000550142 -0.001835575 13 1 0.000643290 -0.000551836 -0.001839214 14 1 -0.004568427 -0.000181465 0.000220774 15 1 -0.004566858 0.000185599 0.000218402 16 1 0.003227050 0.005658362 -0.009292332 17 1 0.003218617 -0.005661741 -0.009291714 18 1 0.007344699 0.000002175 -0.001536558 19 1 0.000897198 0.000002007 0.008264520 20 1 0.004964477 -0.001841087 -0.004978981 21 1 -0.008800975 -0.000375499 -0.003218528 22 1 0.004968902 0.001835912 -0.004981568 23 1 -0.008789988 0.000367577 -0.003226709 ------------------------------------------------------------------- Cartesian Forces: Max 0.021769127 RMS 0.010035302 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015179797 RMS 0.003632043 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.04334 0.00049 0.00053 0.00207 0.00373 Eigenvalues --- 0.00743 0.01349 0.01372 0.01481 0.01577 Eigenvalues --- 0.01849 0.01955 0.02289 0.02339 0.02501 Eigenvalues --- 0.02866 0.03066 0.03284 0.03285 0.03657 Eigenvalues --- 0.04098 0.04252 0.04690 0.04954 0.05230 Eigenvalues --- 0.05241 0.05361 0.05719 0.06133 0.06362 Eigenvalues --- 0.08173 0.08388 0.08750 0.09429 0.11133 Eigenvalues --- 0.11667 0.12072 0.12670 0.15415 0.16196 Eigenvalues --- 0.16878 0.18773 0.22952 0.23774 0.25410 Eigenvalues --- 0.25937 0.27436 0.28220 0.29700 0.30201 Eigenvalues --- 0.30834 0.31889 0.33115 0.33751 0.34975 Eigenvalues --- 0.34994 0.35868 0.35957 0.38582 0.38714 Eigenvalues --- 0.40542 0.40841 0.43179 Eigenvectors required to have negative eigenvalues: R3 R15 D73 D75 R17 1 0.55284 0.55266 0.18558 -0.18555 -0.13842 D82 D79 D74 D70 D11 1 -0.13785 0.13785 -0.11661 0.11659 -0.11486 RFO step: Lambda0=4.203853781D-03 Lambda=-1.42794928D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.703 Iteration 1 RMS(Cart)= 0.03216354 RMS(Int)= 0.00051933 Iteration 2 RMS(Cart)= 0.00053932 RMS(Int)= 0.00021928 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00021928 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84870 0.00286 0.00000 0.00804 0.00816 2.85686 R2 2.62787 0.01516 0.00000 -0.00323 -0.00348 2.62439 R3 4.05243 0.00092 0.00000 0.17386 0.17403 4.22646 R4 2.05903 -0.00087 0.00000 -0.00175 -0.00175 2.05728 R5 2.91199 0.00324 0.00000 0.02044 0.02036 2.93235 R6 2.09784 -0.00724 0.00000 -0.01596 -0.01596 2.08187 R7 2.09493 -0.00777 0.00000 -0.01727 -0.01712 2.07781 R8 2.65766 -0.01392 0.00000 -0.00272 -0.00325 2.65441 R9 2.05101 0.00115 0.00000 0.00262 0.00262 2.05363 R10 2.84866 0.00286 0.00000 0.00804 0.00816 2.85683 R11 2.09782 -0.00724 0.00000 -0.01596 -0.01596 2.08187 R12 2.09495 -0.00778 0.00000 -0.01728 -0.01713 2.07782 R13 2.62780 0.01518 0.00000 -0.00320 -0.00345 2.62436 R14 2.05102 0.00115 0.00000 0.00261 0.00261 2.05363 R15 4.05321 0.00092 0.00000 0.17378 0.17396 4.22716 R16 2.05902 -0.00087 0.00000 -0.00174 -0.00174 2.05728 R17 2.64711 0.00396 0.00000 -0.01709 -0.01653 2.63058 R18 2.66906 -0.00839 0.00000 -0.02628 -0.02647 2.64259 R19 2.02848 0.00198 0.00000 0.00329 0.00329 2.03177 R20 2.66900 -0.00839 0.00000 -0.02626 -0.02645 2.64255 R21 2.02846 0.00199 0.00000 0.00330 0.00330 2.03176 R22 2.74458 -0.01297 0.00000 -0.03726 -0.03731 2.70727 R23 2.74458 -0.01297 0.00000 -0.03728 -0.03732 2.70725 R24 2.07410 -0.00216 0.00000 -0.00073 -0.00100 2.07310 R25 2.07529 -0.00176 0.00000 0.00065 0.00065 2.07594 R26 4.29316 0.00202 0.00000 0.05698 0.05704 4.35020 R27 4.29242 0.00202 0.00000 0.05700 0.05706 4.34947 A1 2.09765 -0.00056 0.00000 0.00016 0.00068 2.09832 A2 1.69723 -0.00309 0.00000 -0.03410 -0.03417 1.66306 A3 2.00363 0.00028 0.00000 0.01050 0.01045 2.01408 A4 1.66888 0.00670 0.00000 0.03228 0.03204 1.70092 A5 2.10639 -0.00134 0.00000 -0.01289 -0.01333 2.09306 A6 1.71097 0.00004 0.00000 0.00545 0.00598 1.71695 A7 1.96890 -0.00114 0.00000 -0.00097 -0.00134 1.96756 A8 1.88373 0.00026 0.00000 -0.00569 -0.00573 1.87800 A9 1.91818 -0.00006 0.00000 0.00348 0.00386 1.92204 A10 1.91229 0.00044 0.00000 -0.00305 -0.00277 1.90952 A11 1.93014 0.00091 0.00000 0.00746 0.00728 1.93742 A12 1.84596 -0.00038 0.00000 -0.00165 -0.00177 1.84418 A13 2.05851 -0.00018 0.00000 0.00588 0.00564 2.06415 A14 2.11458 -0.00012 0.00000 -0.00874 -0.00882 2.10576 A15 2.09693 -0.00006 0.00000 -0.00188 -0.00203 2.09490 A16 1.96886 -0.00114 0.00000 -0.00097 -0.00134 1.96752 A17 1.91233 0.00043 0.00000 -0.00307 -0.00279 1.90954 A18 1.93013 0.00091 0.00000 0.00748 0.00730 1.93743 A19 1.88381 0.00027 0.00000 -0.00569 -0.00572 1.87809 A20 1.91808 -0.00006 0.00000 0.00349 0.00387 1.92195 A21 1.84599 -0.00038 0.00000 -0.00167 -0.00179 1.84420 A22 2.05855 -0.00018 0.00000 0.00588 0.00565 2.06420 A23 2.09691 -0.00006 0.00000 -0.00187 -0.00202 2.09489 A24 2.11457 -0.00012 0.00000 -0.00875 -0.00883 2.10574 A25 2.09779 -0.00056 0.00000 0.00014 0.00065 2.09844 A26 1.69690 -0.00309 0.00000 -0.03408 -0.03415 1.66275 A27 2.00365 0.00028 0.00000 0.01050 0.01045 2.01411 A28 1.66883 0.00670 0.00000 0.03228 0.03204 1.70087 A29 2.10640 -0.00134 0.00000 -0.01290 -0.01334 2.09306 A30 1.71095 0.00004 0.00000 0.00550 0.00602 1.71697 A31 1.88097 -0.00065 0.00000 -0.00875 -0.00870 1.87227 A32 1.79100 0.00530 0.00000 0.01986 0.01970 1.81070 A33 1.53295 0.00296 0.00000 0.00526 0.00455 1.53750 A34 1.90601 -0.00241 0.00000 -0.00169 -0.00185 1.90417 A35 2.30115 -0.00516 0.00000 -0.03944 -0.03922 2.26192 A36 1.94100 0.00405 0.00000 0.03589 0.03579 1.97679 A37 1.88083 -0.00066 0.00000 -0.00872 -0.00867 1.87216 A38 1.79096 0.00530 0.00000 0.01992 0.01976 1.81072 A39 1.53279 0.00296 0.00000 0.00526 0.00455 1.53733 A40 1.90602 -0.00240 0.00000 -0.00169 -0.00185 1.90417 A41 2.30131 -0.00516 0.00000 -0.03948 -0.03926 2.26205 A42 1.94103 0.00405 0.00000 0.03589 0.03579 1.97682 A43 1.87452 0.00018 0.00000 -0.00416 -0.00416 1.87036 A44 1.87449 0.00019 0.00000 -0.00415 -0.00415 1.87034 A45 1.86182 0.00434 0.00000 0.01031 0.01037 1.87219 A46 1.89785 -0.00032 0.00000 0.00801 0.00778 1.90563 A47 1.88856 0.00122 0.00000 0.01826 0.01789 1.90645 A48 1.89788 -0.00032 0.00000 0.00799 0.00776 1.90563 A49 1.88855 0.00122 0.00000 0.01827 0.01790 1.90645 A50 2.02281 -0.00532 0.00000 -0.05782 -0.05762 1.96519 A51 1.81142 -0.00012 0.00000 -0.00152 -0.00154 1.80988 A52 1.81192 -0.00012 0.00000 -0.00157 -0.00158 1.81034 A53 1.07220 -0.00020 0.00000 -0.00559 -0.00579 1.06641 A54 2.14675 -0.00056 0.00000 0.00469 0.00481 2.15156 A55 2.14688 -0.00056 0.00000 0.00470 0.00483 2.15171 D1 -0.58687 -0.00320 0.00000 0.01039 0.01021 -0.57666 D2 1.52835 -0.00319 0.00000 0.00203 0.00200 1.53035 D3 -2.74964 -0.00352 0.00000 -0.00123 -0.00124 -2.75088 D4 1.17320 0.00267 0.00000 0.02754 0.02712 1.20032 D5 -2.99476 0.00268 0.00000 0.01919 0.01891 -2.97586 D6 -0.98957 0.00235 0.00000 0.01593 0.01567 -0.97390 D7 2.95954 0.00123 0.00000 0.01903 0.01889 2.97843 D8 -1.20842 0.00124 0.00000 0.01067 0.01068 -1.19774 D9 0.79677 0.00091 0.00000 0.00741 0.00744 0.80422 D10 0.61594 0.00368 0.00000 -0.00857 -0.00839 0.60755 D11 -2.69907 0.00135 0.00000 -0.03968 -0.03967 -2.73874 D12 -1.16012 0.00333 0.00000 0.01172 0.01204 -1.14808 D13 1.80805 0.00100 0.00000 -0.01939 -0.01924 1.78881 D14 -2.95443 -0.00063 0.00000 -0.01207 -0.01175 -2.96618 D15 0.01375 -0.00296 0.00000 -0.04318 -0.04304 -0.02929 D16 -1.10265 -0.00276 0.00000 -0.01816 -0.01776 -1.12041 D17 0.90793 -0.00328 0.00000 -0.01441 -0.01433 0.89361 D18 2.84973 0.00178 0.00000 0.02451 0.02472 2.87445 D19 1.01712 -0.00253 0.00000 -0.01783 -0.01758 0.99954 D20 3.02771 -0.00306 0.00000 -0.01408 -0.01415 3.01356 D21 -1.31368 0.00201 0.00000 0.02484 0.02490 -1.28878 D22 -3.13456 -0.00237 0.00000 -0.02262 -0.02230 3.12633 D23 -1.12398 -0.00290 0.00000 -0.01888 -0.01886 -1.14284 D24 0.81782 0.00217 0.00000 0.02004 0.02018 0.83800 D25 0.00030 0.00000 0.00000 -0.00001 -0.00001 0.00029 D26 2.09932 -0.00011 0.00000 -0.00999 -0.01004 2.08927 D27 -2.15570 0.00022 0.00000 -0.00949 -0.00964 -2.16534 D28 -2.09861 0.00011 0.00000 0.00996 0.01001 -2.08860 D29 0.00041 0.00000 0.00000 -0.00002 -0.00002 0.00038 D30 2.02858 0.00033 0.00000 0.00048 0.00038 2.02895 D31 2.15646 -0.00022 0.00000 0.00945 0.00960 2.16605 D32 -2.02771 -0.00033 0.00000 -0.00053 -0.00044 -2.02815 D33 0.00046 0.00000 0.00000 -0.00004 -0.00004 0.00042 D34 1.72148 -0.00029 0.00000 0.02623 0.02625 1.74772 D35 -0.46368 0.00056 0.00000 0.01970 0.01995 -0.44373 D36 -2.53261 -0.00021 0.00000 0.02037 0.02047 -2.51215 D37 -0.00009 0.00000 0.00000 0.00002 0.00002 -0.00007 D38 2.96995 -0.00231 0.00000 -0.03148 -0.03177 2.93819 D39 -2.97009 0.00231 0.00000 0.03152 0.03181 -2.93828 D40 -0.00005 0.00000 0.00000 0.00002 0.00002 -0.00002 D41 0.58637 0.00320 0.00000 -0.01037 -0.01019 0.57618 D42 -1.17346 -0.00267 0.00000 -0.02753 -0.02711 -1.20057 D43 -2.95963 -0.00124 0.00000 -0.01908 -0.01893 -2.97856 D44 -1.52893 0.00319 0.00000 -0.00200 -0.00196 -1.53089 D45 2.99442 -0.00268 0.00000 -0.01915 -0.01887 2.97555 D46 1.20826 -0.00124 0.00000 -0.01070 -0.01070 1.19755 D47 2.74903 0.00352 0.00000 0.00127 0.00129 2.75031 D48 0.98920 -0.00235 0.00000 -0.01588 -0.01563 0.97357 D49 -0.79697 -0.00091 0.00000 -0.00743 -0.00746 -0.80443 D50 0.46280 -0.00056 0.00000 -0.01963 -0.01989 0.44291 D51 -1.72224 0.00029 0.00000 -0.02617 -0.02619 -1.74843 D52 2.53179 0.00021 0.00000 -0.02032 -0.02042 2.51137 D53 -0.61567 -0.00368 0.00000 0.00854 0.00836 -0.60731 D54 1.15999 -0.00333 0.00000 -0.01173 -0.01205 1.14794 D55 2.95424 0.00063 0.00000 0.01211 0.01180 2.96604 D56 2.69929 -0.00135 0.00000 0.03965 0.03963 2.73892 D57 -1.80823 -0.00100 0.00000 0.01937 0.01922 -1.78900 D58 -0.01398 0.00296 0.00000 0.04322 0.04307 0.02909 D59 1.10314 0.00275 0.00000 0.01813 0.01774 1.12088 D60 -0.90738 0.00328 0.00000 0.01436 0.01427 -0.89311 D61 -2.84917 -0.00178 0.00000 -0.02456 -0.02477 -2.87394 D62 -1.01670 0.00253 0.00000 0.01783 0.01758 -0.99912 D63 -3.02723 0.00306 0.00000 0.01405 0.01412 -3.01311 D64 1.31417 -0.00201 0.00000 -0.02487 -0.02493 1.28924 D65 3.13499 0.00237 0.00000 0.02262 0.02229 -3.12590 D66 1.12447 0.00290 0.00000 0.01885 0.01883 1.14330 D67 -0.81732 -0.00217 0.00000 -0.02008 -0.02022 -0.83753 D68 -0.00024 0.00000 0.00000 0.00002 0.00002 -0.00022 D69 1.93288 0.00468 0.00000 0.01802 0.01776 1.95065 D70 -1.80663 -0.00082 0.00000 0.02261 0.02228 -1.78434 D71 -1.93347 -0.00468 0.00000 -0.01790 -0.01765 -1.95111 D72 -0.00034 0.00000 0.00000 0.00009 0.00009 -0.00025 D73 2.54333 -0.00550 0.00000 0.00469 0.00462 2.54794 D74 1.80644 0.00083 0.00000 -0.02258 -0.02226 1.78418 D75 -2.54363 0.00551 0.00000 -0.00459 -0.00451 -2.54814 D76 0.00004 0.00000 0.00000 0.00001 0.00001 0.00005 D77 -1.95640 -0.00004 0.00000 0.01363 0.01361 -1.94279 D78 0.03596 0.00081 0.00000 0.01262 0.01253 0.04849 D79 2.71070 -0.00638 0.00000 -0.00874 -0.00900 2.70170 D80 1.95677 0.00004 0.00000 -0.01373 -0.01371 1.94307 D81 -0.03541 -0.00081 0.00000 -0.01277 -0.01268 -0.04810 D82 -2.71051 0.00638 0.00000 0.00866 0.00892 -2.70159 D83 0.05636 0.00149 0.00000 0.02055 0.02058 0.07694 D84 -1.98768 -0.00029 0.00000 0.00158 0.00166 -1.98601 D85 2.08482 0.00575 0.00000 0.05616 0.05648 2.14130 D86 -0.05656 -0.00149 0.00000 -0.02049 -0.02052 -0.07708 D87 1.98746 0.00029 0.00000 -0.00150 -0.00159 1.98587 D88 -2.08503 -0.00575 0.00000 -0.05609 -0.05641 -2.14144 D89 0.45631 0.00252 0.00000 0.01363 0.01378 0.47009 D90 1.56402 0.00228 0.00000 0.00734 0.00729 1.57131 D91 -1.56458 -0.00228 0.00000 -0.00725 -0.00720 -1.57178 D92 -0.45687 -0.00252 0.00000 -0.01355 -0.01370 -0.47056 D93 2.58746 0.00012 0.00000 0.00319 0.00329 2.59075 D94 -2.58802 -0.00012 0.00000 -0.00310 -0.00320 -2.59122 D95 1.20972 0.00074 0.00000 0.02245 0.02254 1.23226 D96 -0.50796 0.00085 0.00000 0.02441 0.02453 -0.48343 D97 -1.20849 -0.00075 0.00000 -0.02254 -0.02264 -1.23112 D98 0.50836 -0.00085 0.00000 -0.02443 -0.02456 0.48380 Item Value Threshold Converged? Maximum Force 0.015180 0.000450 NO RMS Force 0.003632 0.000300 NO Maximum Displacement 0.122275 0.001800 NO RMS Displacement 0.032164 0.001200 NO Predicted change in Energy=-5.095006D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.449254 -0.099539 0.006275 2 6 0 -0.024181 0.485422 1.333916 3 6 0 -1.387557 0.557557 -0.778891 4 6 0 -0.024356 2.037154 1.333095 5 6 0 -1.387864 1.962208 -0.779595 6 6 0 -0.449942 2.620551 0.004950 7 6 0 1.374804 0.564133 -1.104800 8 6 0 1.374763 1.956174 -1.105390 9 8 0 2.431493 2.414138 -0.312265 10 8 0 2.431776 0.106905 -0.311538 11 6 0 3.069302 1.260770 0.249304 12 1 0 -1.972800 2.505543 -1.516907 13 1 0 -1.972265 0.013215 -1.515636 14 1 0 -0.315064 3.695968 -0.097409 15 1 0 -0.313966 -1.175021 -0.094885 16 1 0 1.103721 -0.121525 -1.887341 17 1 0 1.103629 2.641249 -1.888415 18 1 0 2.922430 1.261094 1.336467 19 1 0 4.130889 1.260811 -0.033222 20 1 0 -0.726934 2.403571 2.098480 21 1 0 0.960736 2.431572 1.621198 22 1 0 -0.726978 0.119680 2.099427 23 1 0 0.960876 0.091543 1.622854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511786 0.000000 3 C 1.388767 2.515542 0.000000 4 C 2.550774 1.551732 2.916849 0.000000 5 C 2.397787 2.916755 1.404651 2.515598 0.000000 6 C 2.720090 2.550725 2.397805 1.511768 1.388749 7 C 2.236545 2.812595 2.781528 3.173448 3.113312 8 C 2.964590 3.173385 3.113381 2.812525 2.781778 9 O 3.836501 3.529900 4.271976 2.980020 3.874291 10 O 2.905849 2.980356 3.874121 3.530335 4.272105 11 C 3.780178 3.368559 4.627666 3.368693 4.627849 12 H 3.380493 4.000650 2.163753 3.484012 1.086735 13 H 2.156035 3.483957 1.086732 4.000744 2.163760 14 H 3.799293 3.527167 3.385894 2.209641 2.149930 15 H 1.088668 2.209642 2.149951 3.527190 3.385896 16 H 2.449081 3.466561 2.810033 4.037780 3.431770 17 H 3.676033 4.037693 3.432029 3.466324 2.810359 18 H 3.871561 3.046997 4.852390 3.047265 4.852619 19 H 4.778056 4.442398 5.612828 4.442475 5.612991 20 H 3.274139 2.181219 3.481875 1.101677 2.985791 21 H 3.317013 2.200022 3.845366 1.099534 3.391170 22 H 2.122845 1.101679 2.985433 2.181204 3.481443 23 H 2.153673 1.099529 3.391267 2.200010 3.845482 6 7 8 9 10 6 C 0.000000 7 C 2.964810 0.000000 8 C 2.236918 1.392041 0.000000 9 O 2.906183 2.273152 1.398377 0.000000 10 O 3.837041 1.398397 2.273165 2.307233 0.000000 11 C 3.780714 2.278207 2.278212 1.432627 1.432616 12 H 2.156009 3.891704 3.417211 4.566981 5.158166 13 H 3.380511 3.416895 3.891785 5.158064 4.566641 14 H 1.088665 3.698497 2.626485 3.038557 4.524639 15 H 3.799318 2.626124 3.698284 4.524031 3.037988 16 H 3.676087 1.075167 2.236458 3.267021 2.073419 17 H 2.449254 2.236515 1.075160 2.073415 3.267020 18 H 3.872202 2.973329 2.973394 2.070953 2.070945 19 H 4.778531 3.038033 3.037977 2.072673 2.072665 20 H 2.122892 4.249922 3.857730 3.973345 4.589152 21 H 2.153598 3.330143 2.798519 2.429344 3.362069 22 H 3.273825 3.857732 4.249809 4.588761 3.973744 23 H 3.317213 2.799067 3.330385 3.361822 2.430155 11 12 13 14 15 11 C 0.000000 12 H 5.485596 0.000000 13 H 5.485327 2.492329 0.000000 14 H 4.183818 2.485996 4.280228 0.000000 15 H 4.183067 4.280237 2.486039 4.870989 0.000000 16 H 3.215510 4.062474 3.101292 4.448602 2.516464 17 H 3.215500 3.101749 4.062838 2.516510 4.448623 18 H 1.097039 5.801179 5.800839 4.297205 4.296240 19 H 1.098538 6.403569 6.403322 5.069577 5.068907 20 H 4.374569 3.825390 4.508491 2.581057 4.217548 21 H 2.774693 4.296372 4.928558 2.485955 4.192532 22 H 4.374561 4.508025 3.825017 4.217297 2.581052 23 H 2.774742 4.928687 4.296461 4.192756 2.485968 16 17 18 19 20 16 H 0.000000 17 H 2.762775 0.000000 18 H 3.951237 3.951294 0.000000 19 H 3.809508 3.809417 1.826587 0.000000 20 H 5.061046 4.393493 3.899202 5.426647 0.000000 21 H 4.341498 3.518774 2.302028 3.762666 1.754085 22 H 4.393627 5.060861 3.899117 5.426715 2.283891 23 H 3.519556 4.341704 2.301643 3.762812 2.901792 21 22 23 21 H 0.000000 22 H 2.902055 0.000000 23 H 2.340029 1.754071 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 1.141330 1.360050 0.091362 2 6 0 0.734877 0.775167 1.424855 3 6 0 2.068541 0.702899 -0.706827 4 6 0 0.735021 -0.776566 1.424117 5 6 0 2.068822 -0.701752 -0.707459 6 6 0 1.141966 -1.360040 0.090176 7 6 0 -0.698112 0.696341 -0.994033 8 6 0 -0.698096 -0.695700 -0.994547 9 8 0 -1.743625 -1.153607 -0.186682 10 8 0 -1.743870 1.153626 -0.186076 11 6 0 -2.373496 -0.000201 0.383699 12 1 0 2.643372 -1.245134 -1.452858 13 1 0 2.642884 1.247194 -1.451715 14 1 0 1.005656 -2.435460 -0.010226 15 1 0 1.004652 2.435528 -0.007953 16 1 0 -0.438003 1.381953 -1.780330 17 1 0 -0.437958 -1.380821 -1.781254 18 1 0 -2.211419 -0.000468 1.468698 19 1 0 -3.438934 -0.000244 0.116062 20 1 0 1.448242 -1.142950 2.179611 21 1 0 -0.245945 -1.170955 1.726004 22 1 0 1.448326 1.140941 2.180432 23 1 0 -0.246034 1.169074 1.727534 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9071233 1.0594377 0.9901080 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 656.3730450206 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 8.59D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\EXERCUSE 2\631\yf631tsexo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 0.000026 -0.006057 0.000007 Ang= 0.69 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=329173426. 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) = -500.504726176 A.U. after 13 cycles NFock= 13 Conv=0.23D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008404863 0.000408410 -0.003577237 2 6 -0.000182982 -0.002789342 0.004848030 3 6 -0.008192257 0.005888866 0.001102145 4 6 -0.000177976 0.002794583 0.004839898 5 6 -0.008190179 -0.005895143 0.001102775 6 6 0.008413820 -0.000404425 -0.003575301 7 6 -0.000574666 -0.009493025 0.008755268 8 6 -0.000578906 0.009497577 0.008754547 9 8 0.003948576 -0.005636400 -0.001340127 10 8 0.003939164 0.005638537 -0.001336574 11 6 -0.006997112 -0.000005329 -0.007635346 12 1 0.000667591 0.000149791 -0.000990788 13 1 0.000668154 -0.000150337 -0.000992670 14 1 -0.002396211 0.000083416 0.000487419 15 1 -0.002394912 -0.000081891 0.000485622 16 1 0.001429776 0.002883815 -0.004089738 17 1 0.001424953 -0.002886285 -0.004088406 18 1 0.003871719 0.000003432 0.000273702 19 1 0.000493184 0.000000833 0.003695778 20 1 0.001560396 -0.000606157 -0.001512933 21 1 -0.003352177 0.000513948 -0.001843589 22 1 0.001562653 0.000604414 -0.001513029 23 1 -0.003347472 -0.000519290 -0.001849447 ------------------------------------------------------------------- Cartesian Forces: Max 0.009497577 RMS 0.004017639 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005601193 RMS 0.001382307 Search for a saddle point. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.04196 0.00049 0.00053 0.00207 0.00373 Eigenvalues --- 0.00743 0.01361 0.01372 0.01481 0.01571 Eigenvalues --- 0.01812 0.01955 0.02288 0.02332 0.02500 Eigenvalues --- 0.02861 0.03065 0.03284 0.03284 0.03657 Eigenvalues --- 0.04077 0.04251 0.04689 0.04964 0.05228 Eigenvalues --- 0.05242 0.05360 0.05573 0.06133 0.06362 Eigenvalues --- 0.08170 0.08345 0.08767 0.09376 0.11127 Eigenvalues --- 0.11662 0.12064 0.12666 0.15413 0.16200 Eigenvalues --- 0.16875 0.18784 0.22948 0.23771 0.25405 Eigenvalues --- 0.25928 0.27433 0.28216 0.29687 0.30201 Eigenvalues --- 0.30817 0.31888 0.33145 0.33764 0.34975 Eigenvalues --- 0.34995 0.35868 0.35957 0.38582 0.38714 Eigenvalues --- 0.40538 0.40840 0.43123 Eigenvectors required to have negative eigenvalues: R3 R15 D73 D75 D79 1 -0.55634 -0.55617 -0.18172 0.18169 -0.14241 D82 R17 D74 D70 D11 1 0.14241 0.13465 0.11333 -0.11331 0.11040 RFO step: Lambda0=6.930046191D-04 Lambda=-3.61940806D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02708220 RMS(Int)= 0.00035422 Iteration 2 RMS(Cart)= 0.00034762 RMS(Int)= 0.00016656 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00016656 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85686 0.00116 0.00000 0.00485 0.00489 2.86175 R2 2.62439 0.00560 0.00000 -0.00437 -0.00450 2.61989 R3 4.22646 0.00090 0.00000 0.12390 0.12403 4.35049 R4 2.05728 -0.00026 0.00000 -0.00060 -0.00060 2.05668 R5 2.93235 0.00126 0.00000 0.01149 0.01142 2.94377 R6 2.08187 -0.00225 0.00000 -0.00710 -0.00710 2.07477 R7 2.07781 -0.00233 0.00000 -0.00869 -0.00870 2.06911 R8 2.65441 -0.00452 0.00000 0.00324 0.00298 2.65739 R9 2.05363 0.00039 0.00000 0.00139 0.00139 2.05502 R10 2.85683 0.00116 0.00000 0.00486 0.00490 2.86173 R11 2.08187 -0.00225 0.00000 -0.00710 -0.00710 2.07477 R12 2.07782 -0.00233 0.00000 -0.00870 -0.00870 2.06911 R13 2.62436 0.00560 0.00000 -0.00435 -0.00447 2.61989 R14 2.05363 0.00039 0.00000 0.00139 0.00139 2.05502 R15 4.22716 0.00090 0.00000 0.12367 0.12380 4.35097 R16 2.05728 -0.00026 0.00000 -0.00060 -0.00060 2.05668 R17 2.63058 0.00233 0.00000 -0.00756 -0.00715 2.62343 R18 2.64259 -0.00209 0.00000 -0.01133 -0.01133 2.63126 R19 2.03177 0.00078 0.00000 0.00258 0.00258 2.03435 R20 2.64255 -0.00209 0.00000 -0.01131 -0.01130 2.63125 R21 2.03176 0.00078 0.00000 0.00259 0.00259 2.03435 R22 2.70727 -0.00386 0.00000 -0.01440 -0.01450 2.69277 R23 2.70725 -0.00386 0.00000 -0.01440 -0.01450 2.69275 R24 2.07310 -0.00053 0.00000 0.00221 0.00207 2.07517 R25 2.07594 -0.00047 0.00000 0.00040 0.00040 2.07634 R26 4.35020 0.00151 0.00000 0.07062 0.07061 4.42081 R27 4.34947 0.00151 0.00000 0.07088 0.07087 4.42035 A1 2.09832 -0.00032 0.00000 0.00063 0.00086 2.09919 A2 1.66306 -0.00129 0.00000 -0.02506 -0.02503 1.63804 A3 2.01408 0.00021 0.00000 0.00490 0.00499 2.01908 A4 1.70092 0.00289 0.00000 0.02308 0.02296 1.72388 A5 2.09306 -0.00068 0.00000 -0.01193 -0.01236 2.08070 A6 1.71695 0.00019 0.00000 0.01668 0.01691 1.73386 A7 1.96756 -0.00038 0.00000 -0.00018 -0.00036 1.96721 A8 1.87800 0.00004 0.00000 -0.00053 -0.00056 1.87744 A9 1.92204 0.00003 0.00000 -0.00781 -0.00757 1.91447 A10 1.90952 0.00016 0.00000 -0.00215 -0.00200 1.90752 A11 1.93742 0.00029 0.00000 0.01060 0.01047 1.94788 A12 1.84418 -0.00013 0.00000 -0.00026 -0.00031 1.84387 A13 2.06415 -0.00013 0.00000 0.00329 0.00317 2.06732 A14 2.10576 -0.00009 0.00000 -0.00656 -0.00677 2.09899 A15 2.09490 0.00001 0.00000 -0.00319 -0.00346 2.09145 A16 1.96752 -0.00038 0.00000 -0.00017 -0.00035 1.96717 A17 1.90954 0.00016 0.00000 -0.00217 -0.00201 1.90753 A18 1.93743 0.00029 0.00000 0.01060 0.01047 1.94790 A19 1.87809 0.00004 0.00000 -0.00055 -0.00058 1.87750 A20 1.92195 0.00003 0.00000 -0.00778 -0.00754 1.91441 A21 1.84420 -0.00013 0.00000 -0.00027 -0.00033 1.84387 A22 2.06420 -0.00013 0.00000 0.00328 0.00316 2.06736 A23 2.09489 0.00001 0.00000 -0.00318 -0.00345 2.09144 A24 2.10574 -0.00009 0.00000 -0.00656 -0.00677 2.09897 A25 2.09844 -0.00032 0.00000 0.00059 0.00082 2.09926 A26 1.66275 -0.00129 0.00000 -0.02497 -0.02494 1.63781 A27 2.01411 0.00022 0.00000 0.00489 0.00499 2.01909 A28 1.70087 0.00289 0.00000 0.02310 0.02298 1.72385 A29 2.09306 -0.00068 0.00000 -0.01193 -0.01237 2.08069 A30 1.71697 0.00019 0.00000 0.01673 0.01696 1.73393 A31 1.87227 -0.00033 0.00000 -0.00642 -0.00641 1.86586 A32 1.81070 0.00227 0.00000 0.03095 0.03088 1.84158 A33 1.53750 0.00138 0.00000 0.00818 0.00767 1.54517 A34 1.90417 -0.00093 0.00000 -0.00069 -0.00092 1.90324 A35 2.26192 -0.00235 0.00000 -0.03741 -0.03723 2.22470 A36 1.97679 0.00165 0.00000 0.02266 0.02218 1.99898 A37 1.87216 -0.00033 0.00000 -0.00637 -0.00636 1.86580 A38 1.81072 0.00227 0.00000 0.03100 0.03093 1.84165 A39 1.53733 0.00138 0.00000 0.00822 0.00771 1.54505 A40 1.90417 -0.00093 0.00000 -0.00069 -0.00093 1.90324 A41 2.26205 -0.00235 0.00000 -0.03747 -0.03729 2.22476 A42 1.97682 0.00165 0.00000 0.02266 0.02217 1.99899 A43 1.87036 0.00010 0.00000 -0.00279 -0.00295 1.86741 A44 1.87034 0.00010 0.00000 -0.00278 -0.00294 1.86740 A45 1.87219 0.00157 0.00000 0.00298 0.00263 1.87482 A46 1.90563 -0.00011 0.00000 0.01102 0.01107 1.91670 A47 1.90645 0.00050 0.00000 0.01032 0.01024 1.91669 A48 1.90563 -0.00011 0.00000 0.01100 0.01106 1.91669 A49 1.90645 0.00050 0.00000 0.01032 0.01025 1.91670 A50 1.96519 -0.00218 0.00000 -0.04353 -0.04350 1.92169 A51 1.80988 -0.00016 0.00000 -0.00328 -0.00327 1.80661 A52 1.81034 -0.00016 0.00000 -0.00344 -0.00343 1.80691 A53 1.06641 -0.00022 0.00000 -0.00682 -0.00692 1.05949 A54 2.15156 0.00004 0.00000 0.00466 0.00446 2.15603 A55 2.15171 0.00004 0.00000 0.00462 0.00441 2.15612 D1 -0.57666 -0.00145 0.00000 0.00744 0.00732 -0.56934 D2 1.53035 -0.00145 0.00000 0.00428 0.00423 1.53458 D3 -2.75088 -0.00157 0.00000 -0.00036 -0.00034 -2.75122 D4 1.20032 0.00110 0.00000 0.01935 0.01914 1.21946 D5 -2.97586 0.00110 0.00000 0.01619 0.01605 -2.95981 D6 -0.97390 0.00098 0.00000 0.01156 0.01148 -0.96242 D7 2.97843 0.00070 0.00000 0.02641 0.02640 3.00484 D8 -1.19774 0.00070 0.00000 0.02325 0.02331 -1.17443 D9 0.80422 0.00058 0.00000 0.01861 0.01874 0.82296 D10 0.60755 0.00161 0.00000 -0.00665 -0.00654 0.60101 D11 -2.73874 0.00045 0.00000 -0.04256 -0.04255 -2.78129 D12 -1.14808 0.00143 0.00000 0.00858 0.00870 -1.13938 D13 1.78881 0.00027 0.00000 -0.02733 -0.02731 1.76150 D14 -2.96618 -0.00042 0.00000 -0.02236 -0.02206 -2.98824 D15 -0.02929 -0.00158 0.00000 -0.05826 -0.05807 -0.08736 D16 -1.12041 -0.00100 0.00000 -0.01163 -0.01140 -1.13181 D17 0.89361 -0.00114 0.00000 -0.00084 -0.00083 0.89277 D18 2.87445 0.00107 0.00000 0.02677 0.02691 2.90136 D19 0.99954 -0.00105 0.00000 -0.01189 -0.01177 0.98777 D20 3.01356 -0.00119 0.00000 -0.00111 -0.00120 3.01236 D21 -1.28878 0.00102 0.00000 0.02651 0.02655 -1.26224 D22 3.12633 -0.00098 0.00000 -0.01432 -0.01399 3.11234 D23 -1.14284 -0.00112 0.00000 -0.00354 -0.00342 -1.14626 D24 0.83800 0.00109 0.00000 0.02408 0.02432 0.86233 D25 0.00029 0.00000 0.00000 -0.00007 -0.00007 0.00022 D26 2.08927 -0.00008 0.00000 -0.00235 -0.00240 2.08687 D27 -2.16534 0.00002 0.00000 0.00218 0.00210 -2.16324 D28 -2.08860 0.00008 0.00000 0.00219 0.00223 -2.08637 D29 0.00038 0.00000 0.00000 -0.00010 -0.00010 0.00028 D30 2.02895 0.00010 0.00000 0.00444 0.00440 2.03335 D31 2.16605 -0.00003 0.00000 -0.00237 -0.00229 2.16376 D32 -2.02815 -0.00010 0.00000 -0.00466 -0.00462 -2.03277 D33 0.00042 0.00000 0.00000 -0.00012 -0.00012 0.00030 D34 1.74772 0.00022 0.00000 0.02843 0.02846 1.77619 D35 -0.44373 0.00048 0.00000 0.02672 0.02694 -0.41679 D36 -2.51215 0.00021 0.00000 0.02385 0.02395 -2.48819 D37 -0.00007 0.00000 0.00000 0.00005 0.00005 -0.00002 D38 2.93819 -0.00116 0.00000 -0.03606 -0.03622 2.90196 D39 -2.93828 0.00116 0.00000 0.03614 0.03630 -2.90198 D40 -0.00002 0.00000 0.00000 0.00003 0.00003 0.00001 D41 0.57618 0.00145 0.00000 -0.00731 -0.00720 0.56898 D42 -1.20057 -0.00110 0.00000 -0.01929 -0.01908 -1.21965 D43 -2.97856 -0.00070 0.00000 -0.02644 -0.02643 -3.00499 D44 -1.53089 0.00145 0.00000 -0.00413 -0.00408 -1.53497 D45 2.97555 -0.00110 0.00000 -0.01611 -0.01597 2.95958 D46 1.19755 -0.00070 0.00000 -0.02326 -0.02332 1.17423 D47 2.75031 0.00157 0.00000 0.00052 0.00050 2.75082 D48 0.97357 -0.00097 0.00000 -0.01146 -0.01138 0.96218 D49 -0.80443 -0.00058 0.00000 -0.01861 -0.01873 -0.82316 D50 0.44291 -0.00048 0.00000 -0.02646 -0.02669 0.41623 D51 -1.74843 -0.00022 0.00000 -0.02822 -0.02825 -1.77668 D52 2.51137 -0.00021 0.00000 -0.02361 -0.02372 2.48765 D53 -0.60731 -0.00161 0.00000 0.00655 0.00644 -0.60088 D54 1.14794 -0.00143 0.00000 -0.00857 -0.00869 1.13925 D55 2.96604 0.00042 0.00000 0.02242 0.02213 2.98817 D56 2.73892 -0.00045 0.00000 0.04247 0.04246 2.78139 D57 -1.78900 -0.00027 0.00000 0.02735 0.02733 -1.76167 D58 0.02909 0.00158 0.00000 0.05834 0.05815 0.08724 D59 1.12088 0.00099 0.00000 0.01150 0.01127 1.13214 D60 -0.89311 0.00114 0.00000 0.00067 0.00066 -0.89245 D61 -2.87394 -0.00107 0.00000 -0.02695 -0.02709 -2.90103 D62 -0.99912 0.00105 0.00000 0.01179 0.01166 -0.98746 D63 -3.01311 0.00119 0.00000 0.00096 0.00105 -3.01205 D64 1.28924 -0.00102 0.00000 -0.02666 -0.02669 1.26255 D65 -3.12590 0.00098 0.00000 0.01421 0.01387 -3.11202 D66 1.14330 0.00112 0.00000 0.00338 0.00327 1.14657 D67 -0.83753 -0.00109 0.00000 -0.02424 -0.02448 -0.86201 D68 -0.00022 0.00000 0.00000 0.00007 0.00007 -0.00015 D69 1.95065 0.00203 0.00000 0.03252 0.03234 1.98298 D70 -1.78434 -0.00044 0.00000 0.01309 0.01306 -1.77129 D71 -1.95111 -0.00203 0.00000 -0.03230 -0.03212 -1.98323 D72 -0.00025 0.00000 0.00000 0.00015 0.00015 -0.00010 D73 2.54794 -0.00247 0.00000 -0.01927 -0.01913 2.52881 D74 1.78418 0.00044 0.00000 -0.01304 -0.01300 1.77118 D75 -2.54814 0.00247 0.00000 0.01941 0.01927 -2.52887 D76 0.00005 0.00000 0.00000 -0.00001 -0.00001 0.00004 D77 -1.94279 0.00022 0.00000 0.01921 0.01916 -1.92363 D78 0.04849 0.00056 0.00000 0.02674 0.02676 0.07525 D79 2.70170 -0.00280 0.00000 -0.01004 -0.01057 2.69113 D80 1.94307 -0.00022 0.00000 -0.01937 -0.01931 1.92375 D81 -0.04810 -0.00056 0.00000 -0.02697 -0.02700 -0.07509 D82 -2.70159 0.00279 0.00000 0.00995 0.01048 -2.69111 D83 0.07694 0.00100 0.00000 0.04309 0.04326 0.12020 D84 -1.98601 0.00030 0.00000 0.02241 0.02242 -1.96359 D85 2.14130 0.00275 0.00000 0.06263 0.06269 2.20398 D86 -0.07708 -0.00100 0.00000 -0.04300 -0.04317 -0.12025 D87 1.98587 -0.00030 0.00000 -0.02231 -0.02233 1.96354 D88 -2.14144 -0.00275 0.00000 -0.06253 -0.06259 -2.20404 D89 0.47009 0.00102 0.00000 0.01219 0.01224 0.48233 D90 1.57131 0.00075 0.00000 0.00409 0.00406 1.57537 D91 -1.57178 -0.00074 0.00000 -0.00388 -0.00385 -1.57563 D92 -0.47056 -0.00102 0.00000 -0.01198 -0.01203 -0.48260 D93 2.59075 0.00014 0.00000 0.00416 0.00420 2.59494 D94 -2.59122 -0.00014 0.00000 -0.00394 -0.00399 -2.59520 D95 1.23226 0.00049 0.00000 0.02916 0.02916 1.26142 D96 -0.48343 0.00062 0.00000 0.03255 0.03253 -0.45089 D97 -1.23112 -0.00049 0.00000 -0.02953 -0.02953 -1.26065 D98 0.48380 -0.00062 0.00000 -0.03266 -0.03265 0.45116 Item Value Threshold Converged? Maximum Force 0.005601 0.000450 NO RMS Force 0.001382 0.000300 NO Maximum Displacement 0.115899 0.001800 NO RMS Displacement 0.027041 0.001200 NO Predicted change in Energy=-1.621393D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.482802 -0.103082 0.012860 2 6 0 -0.034489 0.482368 1.335579 3 6 0 -1.426081 0.556793 -0.759709 4 6 0 -0.034650 2.040146 1.334764 5 6 0 -1.426355 1.963022 -0.760402 6 6 0 -0.483374 2.624069 0.011521 7 6 0 1.415914 0.566018 -1.103924 8 6 0 1.415833 1.954275 -1.104535 9 8 0 2.481579 2.409098 -0.332467 10 8 0 2.481795 0.111999 -0.331558 11 6 0 3.099567 1.260827 0.242039 12 1 0 -1.993673 2.503488 -1.514480 13 1 0 -1.993177 0.015355 -1.513255 14 1 0 -0.376276 3.702481 -0.088771 15 1 0 -0.375297 -1.181559 -0.086284 16 1 0 1.138240 -0.089195 -1.911710 17 1 0 1.138063 2.608794 -1.912848 18 1 0 2.947757 1.261232 1.329629 19 1 0 4.173672 1.260839 0.010627 20 1 0 -0.724166 2.403240 2.108173 21 1 0 0.947580 2.443575 1.601855 22 1 0 -0.724153 0.119952 2.109175 23 1 0 0.947750 0.079441 1.603391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514372 0.000000 3 C 1.386388 2.516406 0.000000 4 C 2.557674 1.557778 2.919457 0.000000 5 C 2.399377 2.919378 1.406229 2.516449 0.000000 6 C 2.727151 2.557637 2.399400 1.514362 1.386384 7 C 2.302178 2.839338 2.862779 3.197560 3.185612 8 C 3.014317 3.197515 3.185645 2.839270 2.862959 9 O 3.901007 3.581238 4.345500 3.040920 3.956521 10 O 2.992277 3.041087 3.956343 3.581463 4.345554 11 C 3.840071 3.409419 4.688353 3.409502 4.688490 12 H 3.377826 4.005767 2.163669 3.488646 1.087468 13 H 2.150415 3.488613 1.087468 4.005848 2.163673 14 H 3.808409 3.537614 3.383430 2.215066 2.139970 15 H 1.088347 2.215062 2.139980 3.537627 3.383423 16 H 2.516334 3.499552 2.884466 4.055780 3.480554 17 H 3.699976 4.055717 3.480700 3.499371 2.884683 18 H 3.919690 3.082281 4.898165 3.082448 4.898326 19 H 4.852117 4.479970 5.696168 4.480026 5.696302 20 H 3.275705 2.182270 3.482355 1.097921 2.985898 21 H 3.325111 2.209455 3.843331 1.094928 3.383306 22 H 2.121917 1.097921 2.985636 2.182262 3.482021 23 H 2.146994 1.094928 3.383368 2.209442 3.843407 6 7 8 9 10 6 C 0.000000 7 C 3.014480 0.000000 8 C 2.302432 1.388258 0.000000 9 O 2.992572 2.264449 1.392396 0.000000 10 O 3.901337 1.392402 2.264454 2.297099 0.000000 11 C 3.840448 2.264743 2.264750 1.424954 1.424943 12 H 2.150401 3.943049 3.477703 4.629681 5.210407 13 H 3.377845 3.477454 3.943071 5.210346 4.629376 14 H 1.088348 3.752316 2.701786 3.146356 4.595550 15 H 3.808419 2.701491 3.752125 4.595124 3.145859 16 H 3.700034 1.076534 2.214579 3.246542 2.083866 17 H 2.516444 2.214609 1.076532 2.083870 3.246549 18 H 3.920127 2.958386 2.958421 2.073037 2.073018 19 H 4.852472 3.054542 3.054524 2.073498 2.073493 20 H 2.121955 4.274681 3.886214 4.029089 4.634681 21 H 2.146944 3.326530 2.789843 2.468997 3.395314 22 H 3.275473 3.886240 4.274600 4.634492 4.029311 23 H 3.325252 2.790249 3.326705 3.395214 2.469491 11 12 13 14 15 11 C 0.000000 12 H 5.529074 0.000000 13 H 5.528861 2.488134 0.000000 14 H 4.260586 2.467023 4.270646 0.000000 15 H 4.260015 4.270651 2.467060 4.884040 0.000000 16 H 3.210607 4.085178 3.158396 4.471428 2.610791 17 H 3.210615 3.158727 4.085372 2.610868 4.471395 18 H 1.098135 5.835228 5.834983 4.361278 4.360589 19 H 1.098751 6.473506 6.473290 5.164641 5.164090 20 H 4.405508 3.839963 4.519638 2.575969 4.217598 21 H 2.806964 4.285569 4.924248 2.489107 4.212056 22 H 4.405522 4.519270 3.839709 4.217403 2.575980 23 H 2.807004 4.924338 4.285632 4.212229 2.489092 16 17 18 19 20 16 H 0.000000 17 H 2.697989 0.000000 18 H 3.950226 3.950262 0.000000 19 H 3.838205 3.838185 1.800732 0.000000 20 H 5.083330 4.436075 3.923434 5.449184 0.000000 21 H 4.335483 3.523737 2.339391 3.786627 1.747203 22 H 4.436187 5.083192 3.923408 5.449239 2.283287 23 H 3.524295 4.335641 2.339146 3.786710 2.906914 21 22 23 21 H 0.000000 22 H 2.907109 0.000000 23 H 2.364135 1.747202 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 1.181489 1.363578 0.083093 2 6 0 0.768081 0.778429 1.417267 3 6 0 2.104105 0.703496 -0.713865 4 6 0 0.768160 -0.779348 1.416780 5 6 0 2.104306 -0.702733 -0.714265 6 6 0 1.181919 -1.363573 0.082323 7 6 0 -0.745957 0.694326 -0.983245 8 6 0 -0.745946 -0.693932 -0.983561 9 8 0 -1.791045 -1.148542 -0.183646 10 8 0 -1.791147 1.148558 -0.183222 11 6 0 -2.393671 -0.000121 0.406663 12 1 0 2.651582 -1.243385 -1.482882 13 1 0 2.651217 1.244748 -1.482176 14 1 0 1.072178 -2.442001 -0.014888 15 1 0 1.071458 2.442039 -0.013421 16 1 0 -0.489589 1.349355 -1.798192 17 1 0 -0.489549 -1.348634 -1.798757 18 1 0 -2.213321 -0.000302 1.489887 19 1 0 -3.473488 -0.000133 0.203569 20 1 0 1.477756 -1.142309 2.171873 21 1 0 -0.206725 -1.182676 1.709688 22 1 0 1.477858 1.140979 2.172386 23 1 0 -0.206762 1.181458 1.710722 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9111484 1.0259400 0.9602644 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 652.3307709459 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 9.65D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\EXERCUSE 2\631\yf631tsexo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 0.000076 -0.005007 0.000015 Ang= 0.57 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=329173426. 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) = -500.506452618 A.U. after 12 cycles NFock= 12 Conv=0.91D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000898317 -0.000064212 -0.000512503 2 6 -0.000442347 0.000047423 0.000432050 3 6 -0.001268924 0.000220014 0.000017039 4 6 -0.000442789 -0.000046646 0.000429732 5 6 -0.001266464 -0.000218692 0.000017378 6 6 0.000898421 0.000062663 -0.000513920 7 6 -0.000465217 -0.001287258 0.001052947 8 6 -0.000463180 0.001287921 0.001050780 9 8 0.001311256 -0.000045077 -0.000326011 10 8 0.001310822 0.000044281 -0.000325093 11 6 0.000118373 -0.000000425 -0.000635811 12 1 0.000001742 -0.000008625 -0.000051490 13 1 0.000001902 0.000008758 -0.000051719 14 1 -0.000275524 0.000079587 0.000316863 15 1 -0.000275864 -0.000079339 0.000316061 16 1 0.000249137 0.000349705 -0.000514577 17 1 0.000247814 -0.000350446 -0.000514007 18 1 0.000227937 0.000002790 0.000345948 19 1 0.000045940 0.000000134 0.000214481 20 1 0.000001014 -0.000011038 0.000038773 21 1 -0.000207481 0.000216332 -0.000411552 22 1 0.000002424 0.000010805 0.000039746 23 1 -0.000207306 -0.000218656 -0.000415114 ------------------------------------------------------------------- Cartesian Forces: Max 0.001311256 RMS 0.000514602 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000958846 RMS 0.000239416 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.04116 0.00050 0.00053 0.00207 0.00373 Eigenvalues --- 0.00744 0.01372 0.01417 0.01480 0.01525 Eigenvalues --- 0.01765 0.01954 0.02287 0.02329 0.02499 Eigenvalues --- 0.02856 0.03065 0.03279 0.03283 0.03656 Eigenvalues --- 0.04036 0.04247 0.04686 0.04973 0.05224 Eigenvalues --- 0.05235 0.05356 0.05418 0.06136 0.06360 Eigenvalues --- 0.08161 0.08287 0.08770 0.09301 0.11108 Eigenvalues --- 0.11644 0.12038 0.12654 0.15405 0.16191 Eigenvalues --- 0.16866 0.18773 0.22902 0.23765 0.25391 Eigenvalues --- 0.25894 0.27431 0.28196 0.29665 0.30201 Eigenvalues --- 0.30799 0.31877 0.33145 0.33758 0.34975 Eigenvalues --- 0.34995 0.35867 0.35956 0.38582 0.38713 Eigenvalues --- 0.40531 0.40823 0.43036 Eigenvectors required to have negative eigenvalues: R3 R15 D73 D75 D82 1 -0.55858 -0.55846 -0.17881 0.17879 0.14478 D79 R17 D74 D70 D10 1 -0.14478 0.13278 0.11093 -0.11091 0.10569 RFO step: Lambda0=2.138664988D-06 Lambda=-2.08176594D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00861559 RMS(Int)= 0.00009235 Iteration 2 RMS(Cart)= 0.00008455 RMS(Int)= 0.00005312 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005312 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86175 0.00008 0.00000 0.00073 0.00069 2.86244 R2 2.61989 0.00096 0.00000 0.00047 0.00047 2.62036 R3 4.35049 0.00063 0.00000 0.02209 0.02211 4.37260 R4 2.05668 0.00002 0.00000 0.00010 0.00010 2.05677 R5 2.94377 -0.00003 0.00000 0.00036 0.00030 2.94407 R6 2.07477 0.00002 0.00000 0.00013 0.00013 2.07491 R7 2.06911 0.00016 0.00000 -0.00016 -0.00022 2.06889 R8 2.65739 -0.00007 0.00000 0.00183 0.00183 2.65922 R9 2.05502 0.00003 0.00000 0.00010 0.00010 2.05511 R10 2.86173 0.00008 0.00000 0.00076 0.00072 2.86245 R11 2.07477 0.00002 0.00000 0.00013 0.00013 2.07490 R12 2.06911 0.00016 0.00000 -0.00016 -0.00023 2.06889 R13 2.61989 0.00096 0.00000 0.00050 0.00050 2.62039 R14 2.05502 0.00003 0.00000 0.00009 0.00009 2.05511 R15 4.35097 0.00063 0.00000 0.02138 0.02141 4.37237 R16 2.05668 0.00002 0.00000 0.00010 0.00010 2.05678 R17 2.62343 0.00083 0.00000 0.00191 0.00199 2.62542 R18 2.63126 0.00052 0.00000 0.00093 0.00100 2.63226 R19 2.03435 0.00011 0.00000 0.00051 0.00051 2.03487 R20 2.63125 0.00052 0.00000 0.00098 0.00106 2.63230 R21 2.03435 0.00011 0.00000 0.00053 0.00053 2.03488 R22 2.69277 -0.00014 0.00000 0.00075 0.00072 2.69350 R23 2.69275 -0.00014 0.00000 0.00078 0.00075 2.69350 R24 2.07517 0.00025 0.00000 0.00183 0.00187 2.07705 R25 2.07634 0.00000 0.00000 -0.00098 -0.00098 2.07536 R26 4.42081 0.00049 0.00000 -0.01156 -0.01157 4.40924 R27 4.42035 0.00049 0.00000 -0.01113 -0.01114 4.40920 A1 2.09919 -0.00011 0.00000 -0.00060 -0.00060 2.09858 A2 1.63804 -0.00026 0.00000 -0.00368 -0.00371 1.63433 A3 2.01908 0.00000 0.00000 -0.00182 -0.00181 2.01726 A4 1.72388 0.00057 0.00000 0.00442 0.00444 1.72833 A5 2.08070 -0.00004 0.00000 -0.00054 -0.00057 2.08013 A6 1.73386 0.00002 0.00000 0.00596 0.00595 1.73981 A7 1.96721 0.00007 0.00000 0.00043 0.00044 1.96765 A8 1.87744 -0.00004 0.00000 0.00167 0.00169 1.87913 A9 1.91447 0.00000 0.00000 -0.00502 -0.00505 1.90941 A10 1.90752 0.00000 0.00000 -0.00001 -0.00003 1.90749 A11 1.94788 -0.00006 0.00000 0.00265 0.00265 1.95054 A12 1.84387 0.00003 0.00000 0.00028 0.00030 1.84417 A13 2.06732 -0.00010 0.00000 0.00025 0.00024 2.06756 A14 2.09899 0.00007 0.00000 0.00009 0.00009 2.09908 A15 2.09145 0.00001 0.00000 -0.00059 -0.00059 2.09086 A16 1.96717 0.00007 0.00000 0.00046 0.00048 1.96765 A17 1.90753 0.00000 0.00000 -0.00001 -0.00004 1.90750 A18 1.94790 -0.00006 0.00000 0.00264 0.00264 1.95054 A19 1.87750 -0.00004 0.00000 0.00160 0.00162 1.87912 A20 1.91441 0.00000 0.00000 -0.00497 -0.00500 1.90941 A21 1.84387 0.00003 0.00000 0.00029 0.00030 1.84417 A22 2.06736 -0.00010 0.00000 0.00019 0.00019 2.06755 A23 2.09144 0.00001 0.00000 -0.00058 -0.00058 2.09086 A24 2.09897 0.00007 0.00000 0.00011 0.00012 2.09908 A25 2.09926 -0.00011 0.00000 -0.00070 -0.00070 2.09856 A26 1.63781 -0.00026 0.00000 -0.00344 -0.00347 1.63434 A27 2.01909 0.00000 0.00000 -0.00186 -0.00185 2.01724 A28 1.72385 0.00057 0.00000 0.00452 0.00455 1.72840 A29 2.08069 -0.00004 0.00000 -0.00054 -0.00057 2.08012 A30 1.73393 0.00002 0.00000 0.00593 0.00592 1.73985 A31 1.86586 -0.00010 0.00000 -0.00141 -0.00142 1.86444 A32 1.84158 0.00052 0.00000 0.01929 0.01934 1.86092 A33 1.54517 0.00013 0.00000 -0.00048 -0.00052 1.54465 A34 1.90324 -0.00016 0.00000 -0.00081 -0.00093 1.90231 A35 2.22470 -0.00023 0.00000 -0.00763 -0.00763 2.21707 A36 1.99898 0.00010 0.00000 -0.00073 -0.00078 1.99819 A37 1.86580 -0.00010 0.00000 -0.00129 -0.00130 1.86450 A38 1.84165 0.00052 0.00000 0.01927 0.01932 1.86097 A39 1.54505 0.00013 0.00000 -0.00027 -0.00031 1.54474 A40 1.90324 -0.00016 0.00000 -0.00084 -0.00097 1.90228 A41 2.22476 -0.00023 0.00000 -0.00774 -0.00774 2.21702 A42 1.99899 0.00010 0.00000 -0.00078 -0.00084 1.99816 A43 1.86741 -0.00004 0.00000 -0.00130 -0.00157 1.86584 A44 1.86740 -0.00004 0.00000 -0.00130 -0.00157 1.86584 A45 1.87482 0.00037 0.00000 -0.00177 -0.00204 1.87278 A46 1.91670 -0.00022 0.00000 0.00262 0.00276 1.91946 A47 1.91669 -0.00005 0.00000 -0.00021 -0.00017 1.91652 A48 1.91669 -0.00022 0.00000 0.00262 0.00276 1.91945 A49 1.91670 -0.00005 0.00000 -0.00023 -0.00019 1.91651 A50 1.92169 0.00017 0.00000 -0.00298 -0.00306 1.91863 A51 1.80661 0.00013 0.00000 0.01667 0.01660 1.82321 A52 1.80691 0.00013 0.00000 0.01642 0.01636 1.82327 A53 1.05949 -0.00017 0.00000 0.00574 0.00573 1.06522 A54 2.15603 0.00020 0.00000 -0.00282 -0.00284 2.15318 A55 2.15612 0.00020 0.00000 -0.00290 -0.00293 2.15319 D1 -0.56934 -0.00028 0.00000 0.00033 0.00033 -0.56901 D2 1.53458 -0.00026 0.00000 0.00170 0.00171 1.53629 D3 -2.75122 -0.00025 0.00000 0.00037 0.00039 -2.75083 D4 1.21946 0.00021 0.00000 0.00314 0.00316 1.22262 D5 -2.95981 0.00023 0.00000 0.00452 0.00453 -2.95527 D6 -0.96242 0.00024 0.00000 0.00318 0.00321 -0.95920 D7 3.00484 0.00010 0.00000 0.00765 0.00765 3.01249 D8 -1.17443 0.00012 0.00000 0.00903 0.00903 -1.16540 D9 0.82296 0.00013 0.00000 0.00770 0.00771 0.83067 D10 0.60101 0.00024 0.00000 -0.00030 -0.00031 0.60070 D11 -2.78129 0.00014 0.00000 -0.00159 -0.00160 -2.78289 D12 -1.13938 0.00022 0.00000 0.00148 0.00149 -1.13789 D13 1.76150 0.00012 0.00000 0.00020 0.00021 1.76171 D14 -2.98824 -0.00014 0.00000 -0.00820 -0.00820 -2.99644 D15 -0.08736 -0.00024 0.00000 -0.00949 -0.00948 -0.09684 D16 -1.13181 -0.00004 0.00000 -0.00126 -0.00125 -1.13306 D17 0.89277 -0.00003 0.00000 0.00631 0.00629 0.89907 D18 2.90136 0.00017 0.00000 0.00736 0.00737 2.90874 D19 0.98777 -0.00012 0.00000 -0.00193 -0.00193 0.98584 D20 3.01236 -0.00010 0.00000 0.00564 0.00561 3.01797 D21 -1.26224 0.00010 0.00000 0.00669 0.00669 -1.25555 D22 3.11234 0.00001 0.00000 0.00047 0.00049 3.11283 D23 -1.14626 0.00003 0.00000 0.00803 0.00803 -1.13823 D24 0.86233 0.00022 0.00000 0.00909 0.00911 0.87144 D25 0.00022 0.00000 0.00000 -0.00022 -0.00022 0.00000 D26 2.08687 -0.00001 0.00000 0.00208 0.00210 2.08898 D27 -2.16324 -0.00001 0.00000 0.00397 0.00401 -2.15923 D28 -2.08637 0.00000 0.00000 -0.00259 -0.00261 -2.08898 D29 0.00028 0.00000 0.00000 -0.00029 -0.00029 0.00000 D30 2.03335 0.00000 0.00000 0.00160 0.00162 2.03497 D31 2.16376 0.00001 0.00000 -0.00449 -0.00453 2.15923 D32 -2.03277 0.00000 0.00000 -0.00219 -0.00220 -2.03497 D33 0.00030 0.00000 0.00000 -0.00030 -0.00030 0.00000 D34 1.77619 0.00016 0.00000 0.00654 0.00648 1.78267 D35 -0.41679 0.00011 0.00000 0.00779 0.00775 -0.40904 D36 -2.48819 0.00013 0.00000 0.00621 0.00618 -2.48202 D37 -0.00002 0.00000 0.00000 0.00009 0.00009 0.00006 D38 2.90196 -0.00009 0.00000 -0.00119 -0.00119 2.90078 D39 -2.90198 0.00009 0.00000 0.00127 0.00127 -2.90070 D40 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D41 0.56898 0.00028 0.00000 0.00006 0.00006 0.56904 D42 -1.21965 -0.00021 0.00000 -0.00300 -0.00302 -1.22267 D43 -3.00499 -0.00010 0.00000 -0.00759 -0.00759 -3.01258 D44 -1.53497 0.00026 0.00000 -0.00128 -0.00128 -1.53626 D45 2.95958 -0.00023 0.00000 -0.00434 -0.00436 2.95522 D46 1.17423 -0.00012 0.00000 -0.00893 -0.00893 1.16530 D47 2.75082 0.00025 0.00000 0.00006 0.00004 2.75086 D48 0.96218 -0.00024 0.00000 -0.00300 -0.00303 0.95915 D49 -0.82316 -0.00013 0.00000 -0.00759 -0.00760 -0.83076 D50 0.41623 -0.00011 0.00000 -0.00724 -0.00720 0.40903 D51 -1.77668 -0.00016 0.00000 -0.00605 -0.00600 -1.78268 D52 2.48765 -0.00013 0.00000 -0.00567 -0.00564 2.48201 D53 -0.60088 -0.00024 0.00000 0.00007 0.00008 -0.60079 D54 1.13925 -0.00022 0.00000 -0.00139 -0.00141 1.13784 D55 2.98817 0.00014 0.00000 0.00832 0.00831 2.99648 D56 2.78139 -0.00014 0.00000 0.00145 0.00146 2.78285 D57 -1.76167 -0.00012 0.00000 -0.00002 -0.00003 -1.76170 D58 0.08724 0.00024 0.00000 0.00970 0.00969 0.09694 D59 1.13214 0.00004 0.00000 0.00099 0.00098 1.13312 D60 -0.89245 0.00003 0.00000 -0.00659 -0.00657 -0.89902 D61 -2.90103 -0.00017 0.00000 -0.00764 -0.00766 -2.90869 D62 -0.98746 0.00012 0.00000 0.00168 0.00169 -0.98578 D63 -3.01205 0.00010 0.00000 -0.00589 -0.00586 -3.01792 D64 1.26255 -0.00010 0.00000 -0.00695 -0.00695 1.25560 D65 -3.11202 -0.00001 0.00000 -0.00073 -0.00075 -3.11278 D66 1.14657 -0.00003 0.00000 -0.00831 -0.00830 1.13827 D67 -0.86201 -0.00022 0.00000 -0.00937 -0.00939 -0.87140 D68 -0.00015 0.00000 0.00000 0.00012 0.00012 -0.00003 D69 1.98298 0.00048 0.00000 0.02146 0.02148 2.00446 D70 -1.77129 0.00001 0.00000 0.00518 0.00519 -1.76610 D71 -1.98323 -0.00048 0.00000 -0.02120 -0.02122 -2.00445 D72 -0.00010 0.00000 0.00000 0.00014 0.00014 0.00004 D73 2.52881 -0.00047 0.00000 -0.01614 -0.01615 2.51267 D74 1.77118 -0.00001 0.00000 -0.00528 -0.00529 1.76588 D75 -2.52887 0.00047 0.00000 0.01607 0.01607 -2.51280 D76 0.00004 0.00000 0.00000 -0.00022 -0.00022 -0.00018 D77 -1.92363 0.00005 0.00000 0.01824 0.01819 -1.90545 D78 0.07525 0.00013 0.00000 0.02600 0.02600 0.10125 D79 2.69113 -0.00039 0.00000 0.00966 0.00962 2.70075 D80 1.92375 -0.00005 0.00000 -0.01835 -0.01829 1.90546 D81 -0.07509 -0.00013 0.00000 -0.02622 -0.02623 -0.10132 D82 -2.69111 0.00039 0.00000 -0.00955 -0.00951 -2.70062 D83 0.12020 0.00024 0.00000 0.04181 0.04184 0.16203 D84 -1.96359 0.00041 0.00000 0.03822 0.03817 -1.92542 D85 2.20398 0.00037 0.00000 0.04038 0.04031 2.24429 D86 -0.12025 -0.00024 0.00000 -0.04173 -0.04175 -0.16201 D87 1.96354 -0.00041 0.00000 -0.03814 -0.03808 1.92546 D88 -2.20404 -0.00037 0.00000 -0.04030 -0.04023 -2.24427 D89 0.48233 0.00016 0.00000 -0.00479 -0.00497 0.47736 D90 1.57537 0.00002 0.00000 0.00601 0.00602 1.58140 D91 -1.57563 -0.00002 0.00000 -0.00578 -0.00580 -1.58143 D92 -0.48260 -0.00016 0.00000 0.00502 0.00520 -0.47740 D93 2.59494 0.00007 0.00000 -0.00528 -0.00537 2.58957 D94 -2.59520 -0.00007 0.00000 0.00552 0.00562 -2.58958 D95 1.26142 0.00019 0.00000 0.01887 0.01891 1.28033 D96 -0.45089 0.00014 0.00000 0.00779 0.00775 -0.44314 D97 -1.26065 -0.00019 0.00000 -0.01954 -0.01958 -1.28024 D98 0.45116 -0.00014 0.00000 -0.00805 -0.00801 0.44315 Item Value Threshold Converged? Maximum Force 0.000959 0.000450 NO RMS Force 0.000239 0.000300 YES Maximum Displacement 0.042914 0.001800 NO RMS Displacement 0.008602 0.001200 NO Predicted change in Energy=-1.050152D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.488795 -0.103990 0.014112 2 6 0 -0.038398 0.482211 1.336208 3 6 0 -1.433290 0.556357 -0.757011 4 6 0 -0.038553 2.040148 1.335403 5 6 0 -1.433464 1.963556 -0.757718 6 6 0 -0.489065 2.624895 0.012695 7 6 0 1.423971 0.565482 -1.102657 8 6 0 1.423783 1.954792 -1.103306 9 8 0 2.504197 2.408617 -0.350265 10 8 0 2.504442 0.112611 -0.349166 11 6 0 3.109162 1.260963 0.240069 12 1 0 -2.001254 2.503532 -1.511865 13 1 0 -2.000940 0.015483 -1.510620 14 1 0 -0.388030 3.704392 -0.082648 15 1 0 -0.387470 -1.183552 -0.080168 16 1 0 1.142896 -0.083403 -1.914726 17 1 0 1.142667 2.602799 -1.916068 18 1 0 2.935719 1.261455 1.325424 19 1 0 4.187759 1.260972 0.033336 20 1 0 -0.725285 2.403228 2.111390 21 1 0 0.944011 2.446205 1.596722 22 1 0 -0.725056 0.119802 2.112576 23 1 0 0.944250 0.076620 1.597952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514736 0.000000 3 C 1.386636 2.516503 0.000000 4 C 2.558487 1.557937 2.919781 0.000000 5 C 2.400597 2.919780 1.407199 2.516505 0.000000 6 C 2.728885 2.558492 2.400595 1.514743 1.386648 7 C 2.313880 2.844911 2.878106 3.202772 3.199769 8 C 3.024097 3.202764 3.199751 2.844822 2.878084 9 O 3.924788 3.608326 4.370367 3.072917 3.983625 10 O 3.022971 3.072966 3.983588 3.608322 4.370356 11 C 3.854795 3.422733 4.703669 3.422717 4.703686 12 H 3.378654 4.006252 2.164227 3.489104 1.087518 13 H 2.150736 3.489103 1.087519 4.006255 2.164227 14 H 3.810943 3.538056 3.384887 2.214206 2.139897 15 H 1.088398 2.214213 2.139892 3.538054 3.384888 16 H 2.526511 3.504846 2.895916 4.058156 3.488028 17 H 3.703238 4.058215 3.488107 3.504842 2.896006 18 H 3.912963 3.074526 4.891006 3.074534 4.891031 19 H 4.871719 4.490472 5.719905 4.490457 5.719924 20 H 3.277292 2.182436 3.484240 1.097991 2.987743 21 H 3.325821 2.211395 3.842284 1.094807 3.380640 22 H 2.123547 1.097992 2.987759 2.182434 3.484230 23 H 2.143545 1.094811 3.380635 2.211397 3.842295 6 7 8 9 10 6 C 0.000000 7 C 3.024052 0.000000 8 C 2.313759 1.389310 0.000000 9 O 3.022934 2.264978 1.392955 0.000000 10 O 3.924741 1.392932 2.264990 2.296006 0.000000 11 C 3.854769 2.264172 2.264190 1.425337 1.425340 12 H 2.150750 3.956722 3.492694 4.653752 5.231602 13 H 3.378651 3.492699 3.956710 5.231613 4.653695 14 H 1.088399 3.765172 2.717630 3.180508 4.619341 15 H 3.810933 2.717705 3.765190 4.619347 3.180495 16 H 3.703123 1.076806 2.211683 3.242043 2.084036 17 H 2.526492 2.211658 1.076811 2.084037 3.242013 18 H 3.912975 2.943695 2.943705 2.076084 2.076077 19 H 4.871693 3.068014 3.068046 2.073311 2.073306 20 H 2.123549 4.280970 3.892796 4.060705 4.661801 21 H 2.143544 3.324775 2.786005 2.495266 3.415711 22 H 3.277298 3.892900 4.280958 4.661795 4.060773 23 H 3.325829 2.786109 3.324797 3.415727 2.495347 11 12 13 14 15 11 C 0.000000 12 H 5.543428 0.000000 13 H 5.543399 2.488049 0.000000 14 H 4.278416 2.467228 4.271842 0.000000 15 H 4.278391 4.271843 2.467218 4.887944 0.000000 16 H 3.211956 4.091479 3.171243 4.477459 2.630199 17 H 3.211940 3.171351 4.091559 2.630203 4.477533 18 H 1.099126 5.828093 5.828053 4.358660 4.358593 19 H 1.098231 6.498882 6.498849 5.188603 5.188574 20 H 4.416966 3.842673 4.521900 2.573047 4.216875 21 H 2.816591 4.282661 4.923081 2.485488 4.214254 22 H 4.416985 4.521882 3.842696 4.216857 2.573095 23 H 2.816621 4.923094 4.282651 4.214275 2.485477 16 17 18 19 20 16 H 0.000000 17 H 2.686203 0.000000 18 H 3.939725 3.939735 0.000000 19 H 3.856615 3.856587 1.799193 0.000000 20 H 5.087538 4.444040 3.914631 5.455369 0.000000 21 H 4.332291 3.521886 2.333267 3.790890 1.747364 22 H 4.444063 5.087596 3.914620 5.455388 2.283426 23 H 3.521927 4.332353 2.333249 3.790918 2.909308 21 22 23 21 H 0.000000 22 H 2.909303 0.000000 23 H 2.369586 1.747365 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 1.191468 1.364445 0.079805 2 6 0 0.783012 0.778967 1.415771 3 6 0 2.111058 0.703597 -0.720441 4 6 0 0.782984 -0.778971 1.415756 5 6 0 2.111067 -0.703602 -0.720435 6 6 0 1.191417 -1.364440 0.079771 7 6 0 -0.755699 0.694631 -0.975625 8 6 0 -0.755672 -0.694679 -0.975571 9 8 0 -1.811798 -1.147995 -0.188535 10 8 0 -1.811775 1.148010 -0.188600 11 6 0 -2.397690 0.000029 0.420034 12 1 0 2.654689 -1.244026 -1.491871 13 1 0 2.654667 1.244022 -1.491886 14 1 0 1.087311 -2.443973 -0.011780 15 1 0 1.087323 2.443971 -0.011778 16 1 0 -0.500358 1.343072 -1.796501 17 1 0 -0.500443 -1.343131 -1.796479 18 1 0 -2.190039 0.000066 1.499367 19 1 0 -3.482281 0.000041 0.247486 20 1 0 1.493857 -1.141737 2.169841 21 1 0 -0.190873 -1.184780 1.708199 22 1 0 1.493896 1.141689 2.169869 23 1 0 -0.190834 1.184806 1.708227 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9107280 1.0157640 0.9512553 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.9498967778 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.00D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\EXERCUSE 2\631\yf631tsexo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000145 -0.001977 0.000029 Ang= 0.23 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=329173426. 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) = -500.506561834 A.U. after 10 cycles NFock= 10 Conv=0.87D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000353839 0.000044015 -0.000033376 2 6 0.000005462 0.000014037 0.000027280 3 6 0.000040014 -0.000053985 0.000018654 4 6 0.000003992 -0.000013551 0.000026021 5 6 0.000047412 0.000056358 0.000018288 6 6 -0.000360105 -0.000047642 -0.000030827 7 6 0.000270209 0.000225215 0.000037525 8 6 0.000281023 -0.000224790 0.000032500 9 8 0.000153921 -0.000148035 0.000244773 10 8 0.000158477 0.000146651 0.000244329 11 6 0.000102390 0.000000398 -0.000608477 12 1 -0.000011277 0.000006477 0.000018635 13 1 -0.000011610 -0.000006148 0.000018883 14 1 0.000034646 -0.000005336 0.000006274 15 1 0.000032913 0.000005034 0.000007833 16 1 -0.000049172 -0.000005080 0.000041921 17 1 -0.000051188 0.000005267 0.000043944 18 1 -0.000196576 0.000000317 -0.000131271 19 1 -0.000077677 0.000000599 -0.000029174 20 1 -0.000021888 -0.000002688 -0.000050290 21 1 0.000012937 -0.000091814 0.000074155 22 1 -0.000021351 0.000002272 -0.000050589 23 1 0.000011288 0.000092428 0.000072989 ------------------------------------------------------------------- Cartesian Forces: Max 0.000608477 RMS 0.000133571 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000318711 RMS 0.000061260 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.04193 0.00053 0.00119 0.00207 0.00372 Eigenvalues --- 0.00725 0.01372 0.01394 0.01479 0.01502 Eigenvalues --- 0.01802 0.01954 0.02287 0.02339 0.02498 Eigenvalues --- 0.02857 0.03064 0.03273 0.03282 0.03656 Eigenvalues --- 0.04014 0.04246 0.04684 0.04968 0.05223 Eigenvalues --- 0.05225 0.05354 0.05432 0.06128 0.06359 Eigenvalues --- 0.08155 0.08267 0.08767 0.09272 0.11102 Eigenvalues --- 0.11643 0.12033 0.12651 0.15397 0.16183 Eigenvalues --- 0.16857 0.18760 0.22852 0.23761 0.25383 Eigenvalues --- 0.25876 0.27428 0.28166 0.29661 0.30201 Eigenvalues --- 0.30798 0.31873 0.33139 0.33753 0.34975 Eigenvalues --- 0.34995 0.35867 0.35956 0.38582 0.38713 Eigenvalues --- 0.40528 0.40817 0.43037 Eigenvectors required to have negative eigenvalues: R3 R15 D73 D75 D79 1 -0.56319 -0.56288 -0.17265 0.17264 -0.14687 D82 R17 D74 D70 D10 1 0.14686 0.13308 0.11258 -0.11256 0.10560 RFO step: Lambda0=2.279719507D-06 Lambda=-7.40489673D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00195176 RMS(Int)= 0.00000361 Iteration 2 RMS(Cart)= 0.00000305 RMS(Int)= 0.00000198 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000198 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86244 -0.00003 0.00000 0.00031 0.00031 2.86275 R2 2.62036 -0.00007 0.00000 0.00041 0.00041 2.62077 R3 4.37260 0.00023 0.00000 -0.00289 -0.00289 4.36971 R4 2.05677 0.00000 0.00000 0.00002 0.00002 2.05679 R5 2.94407 -0.00013 0.00000 -0.00040 -0.00041 2.94367 R6 2.07491 -0.00002 0.00000 -0.00009 -0.00009 2.07481 R7 2.06889 0.00001 0.00000 0.00003 0.00002 2.06892 R8 2.65922 0.00001 0.00000 -0.00053 -0.00053 2.65869 R9 2.05511 0.00000 0.00000 -0.00002 -0.00002 2.05510 R10 2.86245 -0.00003 0.00000 0.00028 0.00028 2.86273 R11 2.07490 -0.00002 0.00000 -0.00008 -0.00008 2.07482 R12 2.06889 0.00002 0.00000 0.00004 0.00004 2.06892 R13 2.62039 -0.00007 0.00000 0.00036 0.00036 2.62074 R14 2.05511 0.00000 0.00000 -0.00001 -0.00001 2.05510 R15 4.37237 0.00023 0.00000 -0.00211 -0.00211 4.37026 R16 2.05678 0.00000 0.00000 0.00001 0.00001 2.05679 R17 2.62542 -0.00014 0.00000 0.00066 0.00066 2.62607 R18 2.63226 0.00000 0.00000 -0.00007 -0.00007 2.63219 R19 2.03487 -0.00002 0.00000 0.00004 0.00004 2.03491 R20 2.63230 0.00000 0.00000 -0.00017 -0.00017 2.63213 R21 2.03488 -0.00002 0.00000 0.00002 0.00002 2.03490 R22 2.69350 -0.00032 0.00000 -0.00107 -0.00107 2.69243 R23 2.69350 -0.00032 0.00000 -0.00109 -0.00109 2.69241 R24 2.07705 0.00005 0.00000 -0.00023 -0.00023 2.07682 R25 2.07536 -0.00007 0.00000 -0.00013 -0.00013 2.07523 R26 4.40924 0.00002 0.00000 0.01357 0.01357 4.42281 R27 4.40920 0.00003 0.00000 0.01361 0.01361 4.42281 A1 2.09858 0.00002 0.00000 -0.00029 -0.00029 2.09829 A2 1.63433 -0.00006 0.00000 0.00075 0.00075 1.63508 A3 2.01726 -0.00001 0.00000 -0.00038 -0.00038 2.01688 A4 1.72833 0.00007 0.00000 0.00056 0.00056 1.72889 A5 2.08013 -0.00001 0.00000 -0.00010 -0.00010 2.08003 A6 1.73981 -0.00002 0.00000 0.00045 0.00044 1.74026 A7 1.96765 0.00000 0.00000 -0.00018 -0.00018 1.96747 A8 1.87913 -0.00001 0.00000 -0.00020 -0.00020 1.87893 A9 1.90941 0.00000 0.00000 0.00054 0.00054 1.90995 A10 1.90749 -0.00001 0.00000 0.00033 0.00033 1.90783 A11 1.95054 -0.00001 0.00000 -0.00087 -0.00088 1.94966 A12 1.84417 0.00003 0.00000 0.00043 0.00043 1.84460 A13 2.06756 -0.00002 0.00000 -0.00024 -0.00024 2.06733 A14 2.09908 0.00001 0.00000 0.00007 0.00007 2.09915 A15 2.09086 0.00002 0.00000 0.00026 0.00026 2.09112 A16 1.96765 0.00000 0.00000 -0.00018 -0.00018 1.96747 A17 1.90750 -0.00001 0.00000 0.00032 0.00032 1.90782 A18 1.95054 -0.00001 0.00000 -0.00087 -0.00087 1.94966 A19 1.87912 -0.00001 0.00000 -0.00018 -0.00018 1.87894 A20 1.90941 0.00000 0.00000 0.00055 0.00055 1.90996 A21 1.84417 0.00003 0.00000 0.00041 0.00042 1.84459 A22 2.06755 -0.00002 0.00000 -0.00018 -0.00018 2.06737 A23 2.09086 0.00001 0.00000 0.00026 0.00026 2.09111 A24 2.09908 0.00000 0.00000 0.00005 0.00005 2.09913 A25 2.09856 0.00002 0.00000 -0.00022 -0.00022 2.09835 A26 1.63434 -0.00006 0.00000 0.00062 0.00062 1.63495 A27 2.01724 -0.00001 0.00000 -0.00034 -0.00034 2.01690 A28 1.72840 0.00007 0.00000 0.00038 0.00039 1.72878 A29 2.08012 -0.00001 0.00000 -0.00007 -0.00007 2.08005 A30 1.73985 -0.00002 0.00000 0.00041 0.00041 1.74026 A31 1.86444 -0.00002 0.00000 0.00005 0.00005 1.86449 A32 1.86092 0.00010 0.00000 0.00232 0.00232 1.86324 A33 1.54465 -0.00007 0.00000 0.00003 0.00003 1.54467 A34 1.90231 -0.00002 0.00000 -0.00025 -0.00025 1.90206 A35 2.21707 0.00002 0.00000 -0.00103 -0.00103 2.21603 A36 1.99819 -0.00001 0.00000 -0.00005 -0.00005 1.99814 A37 1.86450 -0.00002 0.00000 -0.00013 -0.00013 1.86437 A38 1.86097 0.00010 0.00000 0.00224 0.00224 1.86321 A39 1.54474 -0.00007 0.00000 -0.00024 -0.00024 1.54449 A40 1.90228 -0.00002 0.00000 -0.00015 -0.00015 1.90212 A41 2.21702 0.00003 0.00000 -0.00089 -0.00089 2.21612 A42 1.99816 -0.00001 0.00000 0.00004 0.00004 1.99820 A43 1.86584 -0.00006 0.00000 0.00007 0.00007 1.86591 A44 1.86584 -0.00007 0.00000 0.00009 0.00009 1.86592 A45 1.87278 0.00018 0.00000 0.00083 0.00083 1.87361 A46 1.91946 -0.00014 0.00000 -0.00127 -0.00127 1.91819 A47 1.91652 -0.00001 0.00000 0.00040 0.00040 1.91692 A48 1.91945 -0.00014 0.00000 -0.00123 -0.00123 1.91821 A49 1.91651 -0.00001 0.00000 0.00042 0.00042 1.91693 A50 1.91863 0.00011 0.00000 0.00085 0.00085 1.91948 A51 1.82321 0.00011 0.00000 -0.00026 -0.00027 1.82294 A52 1.82327 0.00011 0.00000 -0.00030 -0.00030 1.82296 A53 1.06522 -0.00005 0.00000 -0.00461 -0.00460 1.06062 A54 2.15318 0.00002 0.00000 0.00164 0.00163 2.15481 A55 2.15319 0.00002 0.00000 0.00160 0.00159 2.15479 D1 -0.56901 0.00000 0.00000 -0.00129 -0.00129 -0.57030 D2 1.53629 -0.00001 0.00000 -0.00112 -0.00112 1.53517 D3 -2.75083 0.00002 0.00000 -0.00044 -0.00043 -2.75127 D4 1.22262 0.00005 0.00000 -0.00023 -0.00023 1.22239 D5 -2.95527 0.00003 0.00000 -0.00006 -0.00006 -2.95533 D6 -0.95920 0.00006 0.00000 0.00062 0.00063 -0.95858 D7 3.01249 -0.00001 0.00000 0.00058 0.00058 3.01307 D8 -1.16540 -0.00002 0.00000 0.00075 0.00075 -1.16465 D9 0.83067 0.00001 0.00000 0.00143 0.00144 0.83210 D10 0.60070 -0.00001 0.00000 0.00134 0.00134 0.60204 D11 -2.78289 0.00000 0.00000 0.00185 0.00185 -2.78104 D12 -1.13789 0.00002 0.00000 0.00019 0.00019 -1.13771 D13 1.76171 0.00003 0.00000 0.00069 0.00069 1.76240 D14 -2.99644 0.00000 0.00000 -0.00066 -0.00066 -2.99711 D15 -0.09684 0.00001 0.00000 -0.00016 -0.00016 -0.09700 D16 -1.13306 -0.00002 0.00000 0.00004 0.00004 -1.13302 D17 0.89907 0.00000 0.00000 0.00090 0.00090 0.89997 D18 2.90874 -0.00002 0.00000 0.00112 0.00112 2.90986 D19 0.98584 -0.00001 0.00000 0.00001 0.00001 0.98585 D20 3.01797 0.00002 0.00000 0.00087 0.00087 3.01884 D21 -1.25555 0.00000 0.00000 0.00109 0.00109 -1.25446 D22 3.11283 0.00000 0.00000 0.00020 0.00020 3.11302 D23 -1.13823 0.00003 0.00000 0.00106 0.00106 -1.13717 D24 0.87144 0.00001 0.00000 0.00128 0.00128 0.87271 D25 0.00000 0.00000 0.00000 0.00013 0.00013 0.00012 D26 2.08898 -0.00001 0.00000 0.00001 0.00001 2.08898 D27 -2.15923 0.00001 0.00000 0.00020 0.00020 -2.15903 D28 -2.08898 0.00001 0.00000 0.00026 0.00026 -2.08873 D29 0.00000 0.00000 0.00000 0.00014 0.00014 0.00013 D30 2.03497 0.00003 0.00000 0.00034 0.00034 2.03531 D31 2.15923 -0.00001 0.00000 0.00003 0.00003 2.15927 D32 -2.03497 -0.00003 0.00000 -0.00008 -0.00008 -2.03506 D33 0.00000 0.00000 0.00000 0.00011 0.00011 0.00012 D34 1.78267 -0.00005 0.00000 -0.00514 -0.00514 1.77753 D35 -0.40904 -0.00004 0.00000 -0.00468 -0.00468 -0.41373 D36 -2.48202 -0.00005 0.00000 -0.00488 -0.00488 -2.48690 D37 0.00006 0.00000 0.00000 -0.00013 -0.00013 -0.00007 D38 2.90078 0.00000 0.00000 0.00047 0.00047 2.90124 D39 -2.90070 -0.00001 0.00000 -0.00060 -0.00060 -2.90131 D40 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D41 0.56904 0.00000 0.00000 0.00103 0.00103 0.57008 D42 -1.22267 -0.00005 0.00000 0.00024 0.00024 -1.22242 D43 -3.01258 0.00001 0.00000 -0.00047 -0.00047 -3.01305 D44 -1.53626 0.00002 0.00000 0.00086 0.00086 -1.53540 D45 2.95522 -0.00003 0.00000 0.00007 0.00007 2.95529 D46 1.16530 0.00003 0.00000 -0.00064 -0.00064 1.16466 D47 2.75086 -0.00002 0.00000 0.00019 0.00018 2.75104 D48 0.95915 -0.00006 0.00000 -0.00060 -0.00061 0.95854 D49 -0.83076 -0.00001 0.00000 -0.00132 -0.00132 -0.83208 D50 0.40903 0.00004 0.00000 0.00452 0.00452 0.41355 D51 -1.78268 0.00005 0.00000 0.00497 0.00497 -1.77771 D52 2.48201 0.00005 0.00000 0.00469 0.00469 2.48670 D53 -0.60079 0.00001 0.00000 -0.00109 -0.00109 -0.60189 D54 1.13784 -0.00002 0.00000 -0.00018 -0.00018 1.13767 D55 2.99648 0.00000 0.00000 0.00053 0.00053 2.99701 D56 2.78285 0.00000 0.00000 -0.00172 -0.00172 2.78113 D57 -1.76170 -0.00003 0.00000 -0.00081 -0.00081 -1.76250 D58 0.09694 -0.00001 0.00000 -0.00010 -0.00010 0.09684 D59 1.13312 0.00003 0.00000 -0.00006 -0.00006 1.13306 D60 -0.89902 0.00000 0.00000 -0.00091 -0.00091 -0.89993 D61 -2.90869 0.00002 0.00000 -0.00113 -0.00113 -2.90982 D62 -0.98578 0.00000 0.00000 -0.00004 -0.00004 -0.98582 D63 -3.01792 -0.00002 0.00000 -0.00089 -0.00089 -3.01881 D64 1.25560 0.00000 0.00000 -0.00111 -0.00111 1.25449 D65 -3.11278 0.00000 0.00000 -0.00021 -0.00021 -3.11299 D66 1.13827 -0.00003 0.00000 -0.00106 -0.00106 1.13721 D67 -0.87140 -0.00001 0.00000 -0.00128 -0.00128 -0.87268 D68 -0.00003 0.00000 0.00000 0.00002 0.00002 -0.00001 D69 2.00446 0.00010 0.00000 0.00249 0.00249 2.00696 D70 -1.76610 0.00010 0.00000 0.00087 0.00087 -1.76523 D71 -2.00445 -0.00010 0.00000 -0.00258 -0.00258 -2.00704 D72 0.00004 0.00000 0.00000 -0.00011 -0.00011 -0.00007 D73 2.51267 -0.00001 0.00000 -0.00174 -0.00174 2.51093 D74 1.76588 -0.00010 0.00000 -0.00037 -0.00037 1.76552 D75 -2.51280 0.00001 0.00000 0.00210 0.00210 -2.51070 D76 -0.00018 0.00000 0.00000 0.00048 0.00048 0.00030 D77 -1.90545 -0.00008 0.00000 -0.00297 -0.00297 -1.90842 D78 0.10125 -0.00006 0.00000 -0.00183 -0.00183 0.09942 D79 2.70075 -0.00005 0.00000 -0.00412 -0.00412 2.69662 D80 1.90546 0.00008 0.00000 0.00295 0.00295 1.90840 D81 -0.10132 0.00006 0.00000 0.00201 0.00201 -0.09931 D82 -2.70062 0.00005 0.00000 0.00378 0.00378 -2.69684 D83 0.16203 -0.00007 0.00000 -0.00302 -0.00302 0.15901 D84 -1.92542 0.00006 0.00000 -0.00131 -0.00131 -1.92673 D85 2.24429 0.00002 0.00000 -0.00181 -0.00181 2.24248 D86 -0.16201 0.00007 0.00000 0.00295 0.00295 -0.15905 D87 1.92546 -0.00006 0.00000 0.00122 0.00122 1.92667 D88 -2.24427 -0.00002 0.00000 0.00176 0.00176 -2.24252 D89 0.47736 0.00003 0.00000 0.00223 0.00223 0.47959 D90 1.58140 0.00002 0.00000 -0.00268 -0.00267 1.57872 D91 -1.58143 -0.00002 0.00000 0.00273 0.00273 -1.57870 D92 -0.47740 -0.00004 0.00000 -0.00218 -0.00217 -0.47957 D93 2.58957 0.00001 0.00000 0.00246 0.00245 2.59202 D94 -2.58958 -0.00001 0.00000 -0.00245 -0.00245 -2.59203 D95 1.28033 0.00002 0.00000 -0.00554 -0.00554 1.27479 D96 -0.44314 -0.00004 0.00000 -0.00452 -0.00452 -0.44766 D97 -1.28024 -0.00002 0.00000 0.00555 0.00555 -1.27468 D98 0.44315 0.00004 0.00000 0.00459 0.00459 0.44774 Item Value Threshold Converged? Maximum Force 0.000319 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.012244 0.001800 NO RMS Displacement 0.001951 0.001200 NO Predicted change in Energy=-2.562433D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.488679 -0.103655 0.013884 2 6 0 -0.040475 0.482342 1.337004 3 6 0 -1.433120 0.556505 -0.757857 4 6 0 -0.040646 2.040064 1.336229 5 6 0 -1.433315 1.963423 -0.758543 6 6 0 -0.489139 2.624636 0.012590 7 6 0 1.423925 0.565256 -1.100326 8 6 0 1.423854 1.954915 -1.101070 9 8 0 2.505443 2.408466 -0.349719 10 8 0 2.505656 0.112687 -0.348534 11 6 0 3.112528 1.260930 0.237289 12 1 0 -2.001052 2.503640 -1.512546 13 1 0 -2.000704 0.015391 -1.511330 14 1 0 -0.388313 3.704205 -0.082245 15 1 0 -0.387609 -1.183300 -0.079830 16 1 0 1.143036 -0.082786 -1.913164 17 1 0 1.142680 2.602128 -1.914459 18 1 0 2.941917 1.261487 1.322971 19 1 0 4.190341 1.260928 0.026857 20 1 0 -0.728601 2.403443 2.110930 21 1 0 0.941878 2.445246 1.599138 22 1 0 -0.728451 0.119579 2.111971 23 1 0 0.942105 0.077643 1.600430 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514902 0.000000 3 C 1.386854 2.516626 0.000000 4 C 2.558293 1.557722 2.919783 0.000000 5 C 2.400373 2.919747 1.406919 2.516639 0.000000 6 C 2.728291 2.558280 2.400387 1.514890 1.386836 7 C 2.312349 2.844630 2.877511 3.202628 3.199298 8 C 3.023014 3.202645 3.199320 2.844721 2.877640 9 O 3.925268 3.610635 4.371341 3.075827 3.984848 10 O 3.023937 3.075787 3.984781 3.610660 4.371364 11 C 3.857550 3.428848 4.706320 3.428881 4.706364 12 H 3.378646 4.006176 2.164125 3.489071 1.087511 13 H 2.150969 3.489062 1.087510 4.006211 2.164128 14 H 3.810395 3.537748 3.384685 2.214115 2.140030 15 H 1.088408 2.214111 2.140032 3.537751 3.384674 16 H 2.525162 3.504805 2.894825 4.057850 3.486791 17 H 3.701499 4.057753 3.486696 3.504732 2.894794 18 H 3.917437 3.082519 4.895692 3.082538 4.895719 19 H 4.873960 4.496942 5.721478 4.496973 5.721526 20 H 3.277301 2.182454 3.483887 1.097947 2.987326 21 H 3.325119 2.210592 3.842315 1.094827 3.381176 22 H 2.123510 1.097945 2.987202 2.182456 3.483740 23 H 2.144095 1.094823 3.381202 2.210588 3.842335 6 7 8 9 10 6 C 0.000000 7 C 3.023151 0.000000 8 C 2.312641 1.389658 0.000000 9 O 3.024156 2.265064 1.392864 0.000000 10 O 3.925443 1.392894 2.265041 2.295780 0.000000 11 C 3.857744 2.263749 2.263722 1.424770 1.424762 12 H 2.150944 3.956984 3.492907 4.655075 5.232782 13 H 3.378657 3.492758 3.956977 5.232735 4.654981 14 H 1.088406 3.764796 2.716978 3.181871 4.620062 15 H 3.810410 2.716710 3.764667 4.619889 3.181629 16 H 3.701710 1.076830 2.211465 3.241427 2.083988 17 H 2.525244 2.211506 1.076822 2.083996 3.241473 18 H 3.917578 2.943027 2.943014 2.074600 2.074607 19 H 4.874161 3.067175 3.067130 2.073050 2.073052 20 H 2.123511 4.280708 3.892453 4.063725 4.664434 21 H 2.144091 3.324731 2.786368 2.498826 3.417552 22 H 3.277192 3.892326 4.280714 4.664440 4.063690 23 H 3.325187 2.786395 3.324805 3.417579 2.498875 11 12 13 14 15 11 C 0.000000 12 H 5.545715 0.000000 13 H 5.545646 2.488250 0.000000 14 H 4.281072 2.467396 4.271937 0.000000 15 H 4.280862 4.271932 2.467413 4.887505 0.000000 16 H 3.210750 4.090891 3.170838 4.476449 2.629661 17 H 3.210784 3.170849 4.090793 2.629738 4.476283 18 H 1.099006 5.832328 5.832283 4.362560 4.362405 19 H 1.098164 6.499804 6.499725 5.190913 5.190690 20 H 4.423815 3.841712 4.521262 2.572508 4.216685 21 H 2.822934 4.283319 4.923210 2.486249 4.213408 22 H 4.423826 4.521105 3.841587 4.216613 2.572481 23 H 2.822952 4.923237 4.283346 4.213473 2.486240 16 17 18 19 20 16 H 0.000000 17 H 2.684914 0.000000 18 H 3.938986 3.938975 0.000000 19 H 3.854259 3.854318 1.799576 0.000000 20 H 5.087012 4.443526 3.923984 5.463030 0.000000 21 H 4.332167 3.522825 2.340451 3.798314 1.747621 22 H 4.443549 5.086877 3.924038 5.463049 2.283865 23 H 3.522989 4.332170 2.340452 3.798333 2.908817 21 22 23 21 H 0.000000 22 H 2.908904 0.000000 23 H 2.367603 1.747624 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 1.191499 1.364139 0.079125 2 6 0 0.785749 0.778706 1.416123 3 6 0 2.110766 0.703599 -0.722123 4 6 0 0.785797 -0.779016 1.415970 5 6 0 2.110849 -0.703320 -0.722248 6 6 0 1.191744 -1.364152 0.078916 7 6 0 -0.755761 0.694928 -0.973154 8 6 0 -0.755803 -0.694730 -0.973341 9 8 0 -1.812869 -1.147898 -0.187643 10 8 0 -1.812898 1.147882 -0.187375 11 6 0 -2.400821 -0.000081 0.417996 12 1 0 2.654178 -1.243882 -1.493784 13 1 0 2.654027 1.244368 -1.493559 14 1 0 1.087872 -2.443751 -0.012215 15 1 0 1.087556 2.443754 -0.011747 16 1 0 -0.500939 1.342624 -1.794810 17 1 0 -0.500794 -1.342291 -1.795035 18 1 0 -2.195618 -0.000216 1.497674 19 1 0 -3.484806 -0.000081 0.242098 20 1 0 1.498123 -1.142137 2.168447 21 1 0 -0.187853 -1.184017 1.710291 22 1 0 1.498152 1.141728 2.168573 23 1 0 -0.187889 1.183586 1.710637 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9115169 1.0149658 0.9505014 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.8946478071 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.00D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\EXERCUSE 2\631\yf631tsexo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000057 -0.000245 -0.000016 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=329173426. 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) = -500.506564721 A.U. after 9 cycles NFock= 9 Conv=0.53D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000111788 0.000008083 0.000025029 2 6 0.000009365 -0.000001231 -0.000039673 3 6 0.000032118 -0.000053461 0.000005447 4 6 0.000008915 0.000001035 -0.000035934 5 6 0.000025443 0.000052931 0.000002571 6 6 -0.000102610 -0.000006872 0.000023463 7 6 0.000068498 0.000135315 -0.000029743 8 6 0.000055435 -0.000134134 -0.000025991 9 8 -0.000011432 0.000058839 -0.000023822 10 8 -0.000012878 -0.000059243 -0.000022172 11 6 0.000084719 -0.000000681 -0.000009814 12 1 -0.000006254 0.000004632 0.000009112 13 1 -0.000006090 -0.000004877 0.000008837 14 1 0.000028083 -0.000005189 -0.000011423 15 1 0.000030631 0.000005627 -0.000012616 16 1 -0.000021823 -0.000017516 0.000031148 17 1 -0.000018506 0.000017798 0.000028508 18 1 -0.000008710 -0.000000283 0.000010675 19 1 -0.000003281 -0.000000407 -0.000014032 20 1 -0.000011009 -0.000000461 -0.000006949 21 1 -0.000009458 -0.000013150 0.000046527 22 1 -0.000011505 0.000000193 -0.000006954 23 1 -0.000007863 0.000013053 0.000047804 ------------------------------------------------------------------- Cartesian Forces: Max 0.000135315 RMS 0.000039421 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000054979 RMS 0.000012783 Search for a saddle point. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.04032 0.00053 0.00091 0.00207 0.00373 Eigenvalues --- 0.00528 0.01372 0.01424 0.01479 0.01479 Eigenvalues --- 0.01790 0.01954 0.02287 0.02332 0.02498 Eigenvalues --- 0.02858 0.03064 0.03278 0.03283 0.03656 Eigenvalues --- 0.04010 0.04246 0.04684 0.04941 0.05223 Eigenvalues --- 0.05230 0.05355 0.05424 0.06079 0.06359 Eigenvalues --- 0.08155 0.08258 0.08776 0.09274 0.11102 Eigenvalues --- 0.11644 0.12033 0.12652 0.15398 0.16155 Eigenvalues --- 0.16858 0.18777 0.22888 0.23762 0.25385 Eigenvalues --- 0.25875 0.27423 0.28168 0.29653 0.30201 Eigenvalues --- 0.30797 0.31871 0.33141 0.33763 0.34975 Eigenvalues --- 0.34995 0.35867 0.35956 0.38582 0.38713 Eigenvalues --- 0.40529 0.40822 0.43031 Eigenvectors required to have negative eigenvalues: R15 R3 D73 D75 D82 1 -0.56659 -0.56442 -0.17093 0.16970 0.14344 D79 R17 D70 D74 D53 1 -0.14232 0.13253 -0.11646 0.11486 -0.10547 RFO step: Lambda0=2.491505271D-07 Lambda=-1.09899968D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00143097 RMS(Int)= 0.00000238 Iteration 2 RMS(Cart)= 0.00000203 RMS(Int)= 0.00000126 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000126 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86275 -0.00001 0.00000 -0.00015 -0.00015 2.86260 R2 2.62077 -0.00004 0.00000 0.00010 0.00010 2.62088 R3 4.36971 0.00005 0.00000 0.00000 0.00000 4.36971 R4 2.05679 0.00000 0.00000 -0.00002 -0.00002 2.05677 R5 2.94367 -0.00001 0.00000 -0.00009 -0.00010 2.94357 R6 2.07481 0.00000 0.00000 0.00004 0.00004 2.07485 R7 2.06892 0.00001 0.00000 0.00003 0.00003 2.06894 R8 2.65869 0.00003 0.00000 -0.00007 -0.00007 2.65862 R9 2.05510 0.00000 0.00000 0.00001 0.00001 2.05510 R10 2.86273 -0.00001 0.00000 0.00001 0.00001 2.86274 R11 2.07482 0.00000 0.00000 0.00001 0.00001 2.07483 R12 2.06892 0.00001 0.00000 -0.00002 -0.00002 2.06891 R13 2.62074 -0.00003 0.00000 0.00032 0.00032 2.62107 R14 2.05510 0.00000 0.00000 -0.00002 -0.00002 2.05508 R15 4.37026 0.00005 0.00000 -0.00364 -0.00364 4.36662 R16 2.05679 0.00000 0.00000 -0.00001 -0.00001 2.05678 R17 2.62607 -0.00005 0.00000 0.00004 0.00004 2.62611 R18 2.63219 0.00001 0.00000 -0.00017 -0.00017 2.63202 R19 2.03491 -0.00001 0.00000 -0.00006 -0.00006 2.03486 R20 2.63213 0.00001 0.00000 0.00022 0.00022 2.63235 R21 2.03490 -0.00001 0.00000 0.00003 0.00003 2.03493 R22 2.69243 0.00003 0.00000 0.00026 0.00026 2.69269 R23 2.69241 0.00002 0.00000 0.00039 0.00039 2.69280 R24 2.07682 0.00005 0.00000 0.00001 0.00001 2.07683 R25 2.07523 0.00000 0.00000 0.00004 0.00004 2.07527 R26 4.42281 0.00002 0.00000 0.01156 0.01156 4.43437 R27 4.42281 0.00002 0.00000 0.01144 0.01145 4.43426 A1 2.09829 0.00000 0.00000 -0.00017 -0.00017 2.09812 A2 1.63508 0.00000 0.00000 0.00045 0.00045 1.63553 A3 2.01688 0.00000 0.00000 0.00010 0.00010 2.01698 A4 1.72889 0.00000 0.00000 -0.00033 -0.00032 1.72856 A5 2.08003 0.00000 0.00000 0.00023 0.00023 2.08026 A6 1.74026 -0.00001 0.00000 -0.00050 -0.00050 1.73976 A7 1.96747 0.00000 0.00000 -0.00008 -0.00008 1.96739 A8 1.87893 -0.00001 0.00000 -0.00018 -0.00018 1.87875 A9 1.90995 0.00001 0.00000 0.00064 0.00064 1.91060 A10 1.90783 0.00000 0.00000 -0.00012 -0.00012 1.90771 A11 1.94966 -0.00001 0.00000 -0.00016 -0.00016 1.94950 A12 1.84460 0.00000 0.00000 -0.00011 -0.00011 1.84449 A13 2.06733 0.00000 0.00000 0.00001 0.00001 2.06733 A14 2.09915 0.00000 0.00000 -0.00001 -0.00001 2.09915 A15 2.09112 0.00001 0.00000 0.00008 0.00008 2.09120 A16 1.96747 0.00000 0.00000 -0.00003 -0.00003 1.96743 A17 1.90782 0.00000 0.00000 -0.00009 -0.00009 1.90773 A18 1.94966 -0.00001 0.00000 -0.00019 -0.00019 1.94947 A19 1.87894 -0.00001 0.00000 -0.00032 -0.00032 1.87862 A20 1.90996 0.00001 0.00000 0.00065 0.00065 1.91061 A21 1.84459 0.00000 0.00000 -0.00002 -0.00002 1.84457 A22 2.06737 -0.00001 0.00000 -0.00026 -0.00026 2.06711 A23 2.09111 0.00001 0.00000 0.00012 0.00012 2.09123 A24 2.09913 0.00000 0.00000 0.00012 0.00012 2.09925 A25 2.09835 0.00000 0.00000 -0.00055 -0.00055 2.09779 A26 1.63495 0.00000 0.00000 0.00127 0.00127 1.63622 A27 2.01690 0.00000 0.00000 -0.00007 -0.00007 2.01683 A28 1.72878 0.00000 0.00000 0.00040 0.00040 1.72918 A29 2.08005 0.00000 0.00000 0.00009 0.00009 2.08014 A30 1.74026 -0.00001 0.00000 -0.00048 -0.00048 1.73978 A31 1.86449 0.00000 0.00000 -0.00034 -0.00034 1.86416 A32 1.86324 0.00000 0.00000 0.00052 0.00052 1.86376 A33 1.54467 -0.00002 0.00000 -0.00100 -0.00100 1.54367 A34 1.90206 0.00002 0.00000 0.00030 0.00030 1.90236 A35 2.21603 0.00001 0.00000 0.00024 0.00024 2.21627 A36 1.99814 -0.00002 0.00000 0.00001 0.00001 1.99815 A37 1.86437 0.00000 0.00000 0.00047 0.00047 1.86484 A38 1.86321 0.00000 0.00000 0.00071 0.00071 1.86392 A39 1.54449 -0.00002 0.00000 0.00020 0.00020 1.54469 A40 1.90212 0.00002 0.00000 -0.00009 -0.00009 1.90204 A41 2.21612 0.00001 0.00000 -0.00036 -0.00036 2.21576 A42 1.99820 -0.00002 0.00000 -0.00038 -0.00038 1.99782 A43 1.86591 -0.00001 0.00000 0.00014 0.00013 1.86605 A44 1.86592 -0.00001 0.00000 0.00007 0.00006 1.86599 A45 1.87361 0.00000 0.00000 0.00004 0.00003 1.87364 A46 1.91819 -0.00001 0.00000 0.00000 0.00000 1.91819 A47 1.91692 0.00000 0.00000 0.00002 0.00002 1.91694 A48 1.91821 -0.00001 0.00000 -0.00012 -0.00012 1.91809 A49 1.91693 0.00000 0.00000 -0.00007 -0.00007 1.91686 A50 1.91948 0.00002 0.00000 0.00013 0.00013 1.91961 A51 1.82294 0.00001 0.00000 -0.00105 -0.00106 1.82189 A52 1.82296 0.00001 0.00000 -0.00125 -0.00125 1.82171 A53 1.06062 -0.00001 0.00000 -0.00325 -0.00324 1.05738 A54 2.15481 0.00001 0.00000 0.00035 0.00034 2.15515 A55 2.15479 0.00001 0.00000 0.00057 0.00056 2.15535 D1 -0.57030 0.00000 0.00000 -0.00017 -0.00017 -0.57048 D2 1.53517 0.00000 0.00000 -0.00049 -0.00049 1.53468 D3 -2.75127 0.00000 0.00000 -0.00039 -0.00039 -2.75166 D4 1.22239 0.00000 0.00000 -0.00031 -0.00031 1.22207 D5 -2.95533 0.00000 0.00000 -0.00063 -0.00063 -2.95596 D6 -0.95858 0.00000 0.00000 -0.00053 -0.00053 -0.95911 D7 3.01307 -0.00001 0.00000 -0.00062 -0.00062 3.01244 D8 -1.16465 -0.00001 0.00000 -0.00094 -0.00094 -1.16559 D9 0.83210 -0.00001 0.00000 -0.00084 -0.00084 0.83126 D10 0.60204 0.00000 0.00000 0.00044 0.00044 0.60249 D11 -2.78104 0.00000 0.00000 0.00083 0.00083 -2.78020 D12 -1.13771 0.00000 0.00000 0.00015 0.00015 -1.13755 D13 1.76240 0.00000 0.00000 0.00054 0.00054 1.76294 D14 -2.99711 0.00001 0.00000 0.00087 0.00087 -2.99623 D15 -0.09700 0.00001 0.00000 0.00126 0.00126 -0.09574 D16 -1.13302 0.00000 0.00000 0.00013 0.00013 -1.13289 D17 0.89997 0.00002 0.00000 0.00057 0.00057 0.90054 D18 2.90986 -0.00001 0.00000 0.00032 0.00032 2.91017 D19 0.98585 0.00000 0.00000 0.00001 0.00001 0.98586 D20 3.01884 0.00002 0.00000 0.00044 0.00044 3.01928 D21 -1.25446 0.00000 0.00000 0.00019 0.00019 -1.25427 D22 3.11302 0.00000 0.00000 0.00001 0.00001 3.11303 D23 -1.13717 0.00002 0.00000 0.00044 0.00044 -1.13673 D24 0.87271 -0.00001 0.00000 0.00019 0.00019 0.87290 D25 0.00012 0.00000 0.00000 -0.00085 -0.00085 -0.00073 D26 2.08898 -0.00001 0.00000 -0.00135 -0.00135 2.08764 D27 -2.15903 -0.00001 0.00000 -0.00154 -0.00154 -2.16057 D28 -2.08873 0.00001 0.00000 -0.00049 -0.00049 -2.08922 D29 0.00013 0.00000 0.00000 -0.00098 -0.00098 -0.00085 D30 2.03531 0.00000 0.00000 -0.00118 -0.00118 2.03413 D31 2.15927 0.00001 0.00000 -0.00019 -0.00019 2.15908 D32 -2.03506 0.00000 0.00000 -0.00068 -0.00068 -2.03573 D33 0.00012 0.00000 0.00000 -0.00087 -0.00087 -0.00076 D34 1.77753 -0.00001 0.00000 -0.00287 -0.00287 1.77466 D35 -0.41373 -0.00001 0.00000 -0.00313 -0.00313 -0.41686 D36 -2.48690 -0.00001 0.00000 -0.00284 -0.00284 -2.48973 D37 -0.00007 0.00000 0.00000 0.00048 0.00048 0.00041 D38 2.90124 0.00000 0.00000 0.00038 0.00038 2.90163 D39 -2.90131 0.00000 0.00000 0.00010 0.00010 -2.90121 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 0.57008 0.00000 0.00000 0.00175 0.00175 0.57183 D42 -1.22242 0.00000 0.00000 0.00062 0.00062 -1.22181 D43 -3.01305 0.00001 0.00000 0.00053 0.00053 -3.01252 D44 -1.53540 0.00000 0.00000 0.00211 0.00211 -1.53329 D45 2.95529 0.00000 0.00000 0.00097 0.00097 2.95626 D46 1.16466 0.00001 0.00000 0.00089 0.00089 1.16555 D47 2.75104 0.00000 0.00000 0.00197 0.00197 2.75302 D48 0.95854 0.00000 0.00000 0.00084 0.00084 0.95938 D49 -0.83208 0.00001 0.00000 0.00075 0.00075 -0.83133 D50 0.41355 0.00001 0.00000 0.00446 0.00446 0.41801 D51 -1.77771 0.00001 0.00000 0.00416 0.00416 -1.77355 D52 2.48670 0.00001 0.00000 0.00424 0.00424 2.49094 D53 -0.60189 0.00000 0.00000 -0.00156 -0.00156 -0.60344 D54 1.13767 0.00000 0.00000 0.00005 0.00005 1.13772 D55 2.99701 -0.00001 0.00000 -0.00024 -0.00024 2.99677 D56 2.78113 0.00000 0.00000 -0.00146 -0.00146 2.77967 D57 -1.76250 0.00000 0.00000 0.00014 0.00014 -1.76236 D58 0.09684 -0.00001 0.00000 -0.00015 -0.00015 0.09669 D59 1.13306 0.00000 0.00000 -0.00040 -0.00040 1.13266 D60 -0.89993 -0.00002 0.00000 -0.00087 -0.00087 -0.90080 D61 -2.90982 0.00001 0.00000 -0.00061 -0.00061 -2.91043 D62 -0.98582 0.00000 0.00000 -0.00019 -0.00019 -0.98601 D63 -3.01881 -0.00002 0.00000 -0.00066 -0.00066 -3.01947 D64 1.25449 0.00000 0.00000 -0.00040 -0.00040 1.25409 D65 -3.11299 0.00000 0.00000 -0.00027 -0.00027 -3.11325 D66 1.13721 -0.00002 0.00000 -0.00074 -0.00074 1.13647 D67 -0.87268 0.00001 0.00000 -0.00048 -0.00048 -0.87316 D68 -0.00001 0.00000 0.00000 0.00005 0.00005 0.00004 D69 2.00696 0.00001 0.00000 0.00107 0.00107 2.00803 D70 -1.76523 0.00002 0.00000 -0.00044 -0.00044 -1.76567 D71 -2.00704 -0.00001 0.00000 -0.00054 -0.00054 -2.00757 D72 -0.00007 0.00000 0.00000 0.00049 0.00049 0.00042 D73 2.51093 0.00001 0.00000 -0.00103 -0.00103 2.50990 D74 1.76552 -0.00002 0.00000 -0.00146 -0.00146 1.76406 D75 -2.51070 -0.00001 0.00000 -0.00043 -0.00043 -2.51114 D76 0.00030 0.00000 0.00000 -0.00195 -0.00195 -0.00165 D77 -1.90842 -0.00001 0.00000 -0.00188 -0.00188 -1.91030 D78 0.09942 0.00000 0.00000 -0.00185 -0.00185 0.09757 D79 2.69662 0.00002 0.00000 -0.00098 -0.00098 2.69564 D80 1.90840 0.00001 0.00000 0.00194 0.00194 1.91035 D81 -0.09931 0.00000 0.00000 0.00107 0.00107 -0.09824 D82 -2.69684 -0.00002 0.00000 0.00238 0.00238 -2.69446 D83 0.15901 0.00000 0.00000 -0.00220 -0.00220 0.15681 D84 -1.92673 0.00002 0.00000 -0.00207 -0.00207 -1.92880 D85 2.24248 0.00000 0.00000 -0.00225 -0.00225 2.24023 D86 -0.15905 0.00000 0.00000 0.00250 0.00250 -0.15655 D87 1.92667 -0.00002 0.00000 0.00245 0.00245 1.92913 D88 -2.24252 0.00000 0.00000 0.00249 0.00249 -2.24002 D89 0.47959 0.00000 0.00000 0.00184 0.00184 0.48143 D90 1.57872 -0.00001 0.00000 -0.00191 -0.00191 1.57681 D91 -1.57870 0.00001 0.00000 0.00187 0.00187 -1.57683 D92 -0.47957 0.00000 0.00000 -0.00188 -0.00188 -0.48145 D93 2.59202 0.00001 0.00000 0.00196 0.00195 2.59397 D94 -2.59203 0.00000 0.00000 -0.00180 -0.00180 -2.59383 D95 1.27479 -0.00001 0.00000 -0.00548 -0.00548 1.26931 D96 -0.44766 -0.00001 0.00000 -0.00402 -0.00402 -0.45169 D97 -1.27468 0.00001 0.00000 0.00457 0.00457 -1.27012 D98 0.44774 0.00001 0.00000 0.00343 0.00343 0.45118 Item Value Threshold Converged? Maximum Force 0.000055 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.009498 0.001800 NO RMS Displacement 0.001431 0.001200 NO Predicted change in Energy=-4.249499D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.488882 -0.103720 0.014121 2 6 0 -0.041771 0.482200 1.337555 3 6 0 -1.432891 0.556567 -0.758139 4 6 0 -0.041966 2.039870 1.336714 5 6 0 -1.432835 1.963448 -0.758966 6 6 0 -0.488271 2.624333 0.012280 7 6 0 1.423954 0.565411 -1.099562 8 6 0 1.423352 1.955090 -1.100020 9 8 0 2.505497 2.408823 -0.349369 10 8 0 2.505919 0.112737 -0.348336 11 6 0 3.114470 1.261190 0.235830 12 1 0 -2.000380 2.503800 -1.513005 13 1 0 -2.000493 0.015403 -1.511567 14 1 0 -0.386805 3.703836 -0.082584 15 1 0 -0.387222 -1.183275 -0.079872 16 1 0 1.142360 -0.082758 -1.912014 17 1 0 1.142423 2.602064 -1.913707 18 1 0 2.946943 1.261592 1.321996 19 1 0 4.191672 1.261249 0.022191 20 1 0 -0.731623 2.403175 2.109942 21 1 0 0.939995 2.444882 1.601936 22 1 0 -0.730691 0.119571 2.111774 23 1 0 0.940500 0.077689 1.602472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514823 0.000000 3 C 1.386909 2.516482 0.000000 4 C 2.558117 1.557670 2.919464 0.000000 5 C 2.400394 2.919684 1.406881 2.516392 0.000000 6 C 2.728054 2.558212 2.400315 1.514896 1.387008 7 C 2.312351 2.845139 2.877188 3.202873 3.198712 8 C 3.022688 3.202775 3.198574 2.844648 2.876490 9 O 3.925723 3.611947 4.371367 3.077105 3.984543 10 O 3.024411 3.077249 3.984865 3.611781 4.371216 11 C 3.859569 3.432561 4.707755 3.432401 4.707522 12 H 3.378742 4.006084 2.164158 3.488770 1.087503 13 H 2.151018 3.488838 1.087513 4.005870 2.164145 14 H 3.810152 3.537624 3.384668 2.214070 2.140239 15 H 1.088397 2.214101 2.140214 3.537595 3.384721 16 H 2.524161 3.504433 2.893456 4.057391 3.485414 17 H 3.701208 4.057937 3.485921 3.504866 2.893651 18 H 3.921671 3.088706 4.899691 3.088610 4.899537 19 H 4.875530 4.501015 5.721993 4.500880 5.721745 20 H 3.276570 2.182343 3.482474 1.097951 2.985915 21 H 3.325390 2.210403 3.842691 1.094818 3.381709 22 H 2.123318 1.097964 2.986712 2.182340 3.483394 23 H 2.144505 1.094837 3.381537 2.210435 3.842551 6 7 8 9 10 6 C 0.000000 7 C 3.021913 0.000000 8 C 2.310715 1.389679 0.000000 9 O 3.023224 2.265104 1.392978 0.000000 10 O 3.924708 1.392804 2.265225 2.296086 0.000000 11 C 3.858481 2.263896 2.264039 1.424910 1.424966 12 H 2.151162 3.956558 3.491931 4.654675 5.232625 13 H 3.378675 3.492720 3.956573 5.232887 4.655140 14 H 1.088403 3.763351 2.714767 3.180195 4.618926 15 H 3.810063 2.716253 3.764069 4.619915 3.181507 16 H 3.700029 1.076799 2.211587 3.241602 2.083891 17 H 2.523705 2.211346 1.076840 2.083859 3.241336 18 H 3.920856 2.944165 2.944220 2.074723 2.074700 19 H 4.874419 3.066396 3.066654 2.073203 2.073194 20 H 2.123279 4.280748 3.892114 4.065364 4.665931 21 H 2.144563 3.326368 2.788207 2.501937 3.419734 22 H 3.277266 3.892808 4.280731 4.665921 4.065445 23 H 3.324980 2.787936 3.325845 3.419515 2.501483 11 12 13 14 15 11 C 0.000000 12 H 5.546548 0.000000 13 H 5.546911 2.488397 0.000000 14 H 4.280985 2.467756 4.272063 0.000000 15 H 4.282163 4.272080 2.467634 4.887112 0.000000 16 H 3.210709 4.089781 3.169782 4.474758 2.628213 17 H 3.210518 3.169768 4.090288 2.627823 4.475663 18 H 1.099009 5.835779 5.836025 4.364777 4.365692 19 H 1.098183 6.499405 6.499804 5.190343 5.191569 20 H 4.428188 3.840002 4.519603 2.572506 4.216221 21 H 2.827669 4.283939 4.923691 2.486558 4.213491 22 H 4.428061 4.520584 3.840813 4.216684 2.572682 23 H 2.827459 4.923514 4.283755 4.213086 2.486596 16 17 18 19 20 16 H 0.000000 17 H 2.684823 0.000000 18 H 3.939876 3.939916 0.000000 19 H 3.853026 3.852714 1.799679 0.000000 20 H 5.086040 4.443124 3.931401 5.468229 0.000000 21 H 4.333332 3.524973 2.346569 3.803944 1.747602 22 H 4.442987 5.086829 3.931025 5.468039 2.283605 23 H 3.523933 4.333216 2.346509 3.803711 2.908850 21 22 23 21 H 0.000000 22 H 2.908298 0.000000 23 H 2.367193 1.747577 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 1.192036 1.364060 0.077969 2 6 0 0.787644 0.779737 1.415774 3 6 0 2.110504 0.702641 -0.723566 4 6 0 0.787409 -0.777932 1.416665 5 6 0 2.110057 -0.704239 -0.722821 6 6 0 1.190660 -1.363993 0.079192 7 6 0 -0.755860 0.694262 -0.972762 8 6 0 -0.755633 -0.695417 -0.971689 9 8 0 -1.813149 -1.148001 -0.186058 10 8 0 -1.812944 1.148085 -0.187573 11 6 0 -2.402655 0.000459 0.417177 12 1 0 2.652874 -1.245593 -1.494151 13 1 0 2.653677 1.242804 -1.495493 14 1 0 1.085911 -2.443570 -0.011149 15 1 0 1.087681 2.443541 -0.013904 16 1 0 -0.500420 1.341448 -1.794587 17 1 0 -0.501233 -1.343375 -1.793282 18 1 0 -2.200221 0.001210 1.497381 19 1 0 -3.486181 0.000481 0.238354 20 1 0 1.501525 -1.140585 2.167676 21 1 0 -0.185602 -1.182361 1.713837 22 1 0 1.501244 1.143020 2.166991 23 1 0 -0.185478 1.184831 1.711748 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9116373 1.0146818 0.9502268 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.8565146853 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.00D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\EXERCUSE 2\631\yf631tsexo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000364 -0.000166 0.000085 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=329173426. 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) = -500.506564978 A.U. after 8 cycles NFock= 8 Conv=0.96D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000040632 0.000004590 -0.000012689 2 6 -0.000008833 -0.000004634 0.000020165 3 6 -0.000024701 0.000018822 -0.000007491 4 6 -0.000007649 0.000007928 0.000004487 5 6 0.000016009 -0.000013233 0.000001559 6 6 -0.000008467 -0.000016841 0.000001060 7 6 -0.000043203 -0.000041764 0.000028582 8 6 0.000030000 0.000036788 0.000005484 9 8 0.000011473 -0.000054544 0.000022041 10 8 0.000026802 0.000056607 0.000016762 11 6 -0.000048901 0.000002580 -0.000040134 12 1 0.000001645 -0.000000415 -0.000002352 13 1 -0.000000065 0.000001836 -0.000000451 14 1 0.000002159 -0.000000638 -0.000006968 15 1 -0.000011117 -0.000001769 0.000001283 16 1 0.000012102 -0.000001658 -0.000009875 17 1 -0.000005697 0.000001400 0.000005049 18 1 -0.000014501 -0.000000133 -0.000006775 19 1 -0.000000660 0.000002680 -0.000004253 20 1 0.000003599 -0.000000760 0.000001865 21 1 0.000016150 0.000006571 -0.000006571 22 1 0.000004411 0.000001802 0.000000194 23 1 0.000008812 -0.000005213 -0.000010972 ------------------------------------------------------------------- Cartesian Forces: Max 0.000056607 RMS 0.000018728 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000049100 RMS 0.000007124 Search for a saddle point. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.04007 0.00052 0.00110 0.00207 0.00374 Eigenvalues --- 0.00540 0.01372 0.01429 0.01474 0.01479 Eigenvalues --- 0.01779 0.01955 0.02287 0.02329 0.02499 Eigenvalues --- 0.02857 0.03065 0.03281 0.03283 0.03656 Eigenvalues --- 0.04016 0.04246 0.04684 0.04934 0.05223 Eigenvalues --- 0.05231 0.05355 0.05419 0.06066 0.06359 Eigenvalues --- 0.08155 0.08262 0.08778 0.09277 0.11103 Eigenvalues --- 0.11644 0.12033 0.12652 0.15399 0.16159 Eigenvalues --- 0.16859 0.18784 0.22890 0.23763 0.25387 Eigenvalues --- 0.25873 0.27420 0.28170 0.29652 0.30201 Eigenvalues --- 0.30797 0.31872 0.33142 0.33767 0.34975 Eigenvalues --- 0.34995 0.35867 0.35956 0.38582 0.38713 Eigenvalues --- 0.40530 0.40824 0.43031 Eigenvectors required to have negative eigenvalues: R15 R3 D73 D75 D82 1 -0.56749 -0.56392 -0.17064 0.16903 0.14767 D79 R17 D70 D74 D53 1 -0.14614 0.13246 -0.11635 0.11444 -0.10612 RFO step: Lambda0=1.656754316D-08 Lambda=-2.40148075D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00063665 RMS(Int)= 0.00000064 Iteration 2 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86260 0.00001 0.00000 0.00021 0.00021 2.86281 R2 2.62088 0.00002 0.00000 0.00022 0.00022 2.62110 R3 4.36971 -0.00002 0.00000 -0.00405 -0.00406 4.36565 R4 2.05677 0.00000 0.00000 0.00002 0.00002 2.05679 R5 2.94357 0.00000 0.00000 0.00004 0.00004 2.94361 R6 2.07485 0.00000 0.00000 -0.00004 -0.00004 2.07481 R7 2.06894 0.00000 0.00000 -0.00003 -0.00003 2.06891 R8 2.65862 -0.00001 0.00000 0.00000 0.00000 2.65862 R9 2.05510 0.00000 0.00000 -0.00003 -0.00003 2.05508 R10 2.86274 0.00000 0.00000 -0.00018 -0.00018 2.86256 R11 2.07483 0.00000 0.00000 0.00003 0.00003 2.07486 R12 2.06891 0.00000 0.00000 0.00007 0.00007 2.06898 R13 2.62107 0.00000 0.00000 -0.00031 -0.00031 2.62076 R14 2.05508 0.00000 0.00000 0.00003 0.00003 2.05511 R15 4.36662 -0.00001 0.00000 0.00463 0.00463 4.37125 R16 2.05678 0.00000 0.00000 -0.00001 -0.00001 2.05677 R17 2.62611 0.00001 0.00000 0.00000 0.00000 2.62612 R18 2.63202 -0.00001 0.00000 0.00043 0.00043 2.63245 R19 2.03486 0.00001 0.00000 0.00011 0.00011 2.03496 R20 2.63235 -0.00002 0.00000 -0.00050 -0.00050 2.63184 R21 2.03493 0.00000 0.00000 -0.00011 -0.00011 2.03482 R22 2.69269 -0.00005 0.00000 -0.00002 -0.00002 2.69266 R23 2.69280 -0.00004 0.00000 -0.00033 -0.00033 2.69247 R24 2.07683 -0.00001 0.00000 -0.00001 -0.00001 2.07682 R25 2.07527 0.00000 0.00000 0.00001 0.00001 2.07527 R26 4.43437 -0.00001 0.00000 -0.00125 -0.00125 4.43312 R27 4.43426 0.00000 0.00000 -0.00097 -0.00097 4.43329 A1 2.09812 0.00000 0.00000 -0.00038 -0.00038 2.09775 A2 1.63553 0.00000 0.00000 0.00086 0.00086 1.63639 A3 2.01698 0.00000 0.00000 -0.00020 -0.00020 2.01678 A4 1.72856 0.00000 0.00000 0.00084 0.00084 1.72941 A5 2.08026 0.00000 0.00000 -0.00020 -0.00020 2.08006 A6 1.73976 0.00000 0.00000 0.00004 0.00004 1.73980 A7 1.96739 0.00000 0.00000 0.00005 0.00005 1.96744 A8 1.87875 0.00000 0.00000 -0.00013 -0.00013 1.87861 A9 1.91060 -0.00001 0.00000 -0.00005 -0.00005 1.91055 A10 1.90771 0.00000 0.00000 0.00003 0.00003 1.90774 A11 1.94950 0.00000 0.00000 -0.00001 -0.00002 1.94948 A12 1.84449 0.00000 0.00000 0.00011 0.00011 1.84461 A13 2.06733 -0.00001 0.00000 -0.00031 -0.00031 2.06702 A14 2.09915 0.00000 0.00000 0.00014 0.00014 2.09928 A15 2.09120 0.00000 0.00000 0.00004 0.00004 2.09124 A16 1.96743 0.00000 0.00000 -0.00007 -0.00007 1.96737 A17 1.90773 0.00000 0.00000 -0.00002 -0.00002 1.90771 A18 1.94947 0.00000 0.00000 0.00005 0.00005 1.94952 A19 1.87862 0.00000 0.00000 0.00021 0.00021 1.87883 A20 1.91061 -0.00001 0.00000 -0.00007 -0.00007 1.91054 A21 1.84457 0.00000 0.00000 -0.00010 -0.00010 1.84447 A22 2.06711 0.00001 0.00000 0.00033 0.00033 2.06744 A23 2.09123 0.00000 0.00000 -0.00005 -0.00005 2.09118 A24 2.09925 0.00000 0.00000 -0.00015 -0.00015 2.09910 A25 2.09779 0.00001 0.00000 0.00055 0.00055 2.09834 A26 1.63622 0.00000 0.00000 -0.00106 -0.00106 1.63516 A27 2.01683 0.00000 0.00000 0.00023 0.00022 2.01706 A28 1.72918 0.00000 0.00000 -0.00090 -0.00090 1.72828 A29 2.08014 0.00000 0.00000 0.00012 0.00012 2.08026 A30 1.73978 0.00000 0.00000 -0.00003 -0.00003 1.73975 A31 1.86416 0.00000 0.00000 0.00094 0.00094 1.86510 A32 1.86376 0.00001 0.00000 0.00025 0.00025 1.86401 A33 1.54367 0.00000 0.00000 0.00139 0.00139 1.54506 A34 1.90236 -0.00002 0.00000 -0.00051 -0.00051 1.90185 A35 2.21627 0.00000 0.00000 -0.00064 -0.00064 2.21563 A36 1.99815 0.00001 0.00000 -0.00046 -0.00046 1.99769 A37 1.86484 0.00000 0.00000 -0.00098 -0.00098 1.86386 A38 1.86392 0.00001 0.00000 -0.00022 -0.00022 1.86370 A39 1.54469 0.00000 0.00000 -0.00150 -0.00149 1.54320 A40 1.90204 -0.00001 0.00000 0.00042 0.00042 1.90245 A41 2.21576 0.00000 0.00000 0.00080 0.00080 2.21656 A42 1.99782 0.00000 0.00000 0.00048 0.00048 1.99830 A43 1.86605 0.00000 0.00000 -0.00008 -0.00008 1.86597 A44 1.86599 0.00001 0.00000 0.00009 0.00009 1.86608 A45 1.87364 0.00001 0.00000 0.00003 0.00003 1.87367 A46 1.91819 0.00000 0.00000 -0.00016 -0.00016 1.91803 A47 1.91694 0.00000 0.00000 -0.00011 -0.00011 1.91682 A48 1.91809 0.00000 0.00000 0.00013 0.00013 1.91822 A49 1.91686 0.00000 0.00000 0.00012 0.00012 1.91698 A50 1.91961 0.00000 0.00000 0.00001 0.00001 1.91962 A51 1.82189 0.00000 0.00000 -0.00004 -0.00004 1.82184 A52 1.82171 0.00000 0.00000 0.00041 0.00041 1.82212 A53 1.05738 0.00001 0.00000 0.00033 0.00033 1.05770 A54 2.15515 -0.00001 0.00000 0.00021 0.00021 2.15536 A55 2.15535 -0.00001 0.00000 -0.00033 -0.00033 2.15502 D1 -0.57048 0.00000 0.00000 -0.00172 -0.00172 -0.57220 D2 1.53468 0.00000 0.00000 -0.00174 -0.00174 1.53294 D3 -2.75166 0.00000 0.00000 -0.00170 -0.00170 -2.75336 D4 1.22207 0.00000 0.00000 -0.00028 -0.00028 1.22179 D5 -2.95596 0.00000 0.00000 -0.00030 -0.00030 -2.95626 D6 -0.95911 0.00000 0.00000 -0.00026 -0.00026 -0.95937 D7 3.01244 0.00000 0.00000 0.00016 0.00016 3.01261 D8 -1.16559 0.00000 0.00000 0.00014 0.00014 -1.16544 D9 0.83126 0.00000 0.00000 0.00018 0.00018 0.83144 D10 0.60249 0.00000 0.00000 0.00119 0.00119 0.60368 D11 -2.78020 0.00000 0.00000 0.00059 0.00059 -2.77962 D12 -1.13755 0.00000 0.00000 -0.00025 -0.00025 -1.13780 D13 1.76294 0.00000 0.00000 -0.00086 -0.00086 1.76208 D14 -2.99623 0.00000 0.00000 -0.00076 -0.00077 -2.99700 D15 -0.09574 0.00000 0.00000 -0.00137 -0.00137 -0.09711 D16 -1.13289 0.00000 0.00000 0.00025 0.00025 -1.13263 D17 0.90054 -0.00001 0.00000 0.00025 0.00025 0.90079 D18 2.91017 0.00000 0.00000 0.00024 0.00024 2.91041 D19 0.98586 0.00000 0.00000 0.00021 0.00021 0.98606 D20 3.01928 -0.00001 0.00000 0.00020 0.00020 3.01949 D21 -1.25427 0.00000 0.00000 0.00019 0.00019 -1.25408 D22 3.11303 0.00000 0.00000 0.00026 0.00026 3.11329 D23 -1.13673 -0.00001 0.00000 0.00026 0.00026 -1.13647 D24 0.87290 0.00000 0.00000 0.00024 0.00024 0.87315 D25 -0.00073 0.00000 0.00000 0.00202 0.00202 0.00129 D26 2.08764 0.00000 0.00000 0.00223 0.00223 2.08987 D27 -2.16057 0.00001 0.00000 0.00212 0.00212 -2.15845 D28 -2.08922 0.00000 0.00000 0.00213 0.00213 -2.08709 D29 -0.00085 0.00000 0.00000 0.00234 0.00234 0.00149 D30 2.03413 0.00000 0.00000 0.00223 0.00223 2.03636 D31 2.15908 -0.00001 0.00000 0.00198 0.00198 2.16106 D32 -2.03573 0.00000 0.00000 0.00219 0.00219 -2.03354 D33 -0.00076 0.00000 0.00000 0.00208 0.00208 0.00132 D34 1.77466 0.00000 0.00000 -0.00122 -0.00122 1.77343 D35 -0.41686 0.00000 0.00000 -0.00124 -0.00124 -0.41810 D36 -2.48973 0.00000 0.00000 -0.00134 -0.00134 -2.49107 D37 0.00041 0.00000 0.00000 -0.00117 -0.00117 -0.00076 D38 2.90163 0.00000 0.00000 -0.00061 -0.00061 2.90101 D39 -2.90121 0.00000 0.00000 -0.00058 -0.00058 -2.90179 D40 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00002 D41 0.57183 0.00000 0.00000 -0.00202 -0.00202 0.56980 D42 -1.22181 0.00000 0.00000 -0.00042 -0.00042 -1.22223 D43 -3.01252 0.00000 0.00000 0.00010 0.00010 -3.01241 D44 -1.53329 0.00000 0.00000 -0.00210 -0.00210 -1.53539 D45 2.95626 0.00000 0.00000 -0.00050 -0.00050 2.95576 D46 1.16555 0.00000 0.00000 0.00003 0.00003 1.16558 D47 2.75302 0.00000 0.00000 -0.00205 -0.00205 2.75096 D48 0.95938 0.00000 0.00000 -0.00045 -0.00045 0.95893 D49 -0.83133 0.00000 0.00000 0.00007 0.00007 -0.83126 D50 0.41801 0.00000 0.00000 -0.00192 -0.00192 0.41608 D51 -1.77355 0.00000 0.00000 -0.00183 -0.00183 -1.77537 D52 2.49094 0.00000 0.00000 -0.00199 -0.00199 2.48895 D53 -0.60344 0.00000 0.00000 0.00150 0.00150 -0.60194 D54 1.13772 0.00000 0.00000 -0.00017 -0.00017 1.13754 D55 2.99677 0.00000 0.00000 -0.00073 -0.00073 2.99603 D56 2.77967 0.00000 0.00000 0.00092 0.00092 2.78059 D57 -1.76236 0.00000 0.00000 -0.00075 -0.00075 -1.76311 D58 0.09669 0.00000 0.00000 -0.00132 -0.00132 0.09538 D59 1.13266 0.00001 0.00000 0.00035 0.00035 1.13301 D60 -0.90080 0.00001 0.00000 0.00045 0.00045 -0.90035 D61 -2.91043 0.00001 0.00000 0.00045 0.00045 -2.90997 D62 -0.98601 0.00000 0.00000 0.00019 0.00019 -0.98582 D63 -3.01947 0.00000 0.00000 0.00029 0.00029 -3.01918 D64 1.25409 0.00000 0.00000 0.00029 0.00029 1.25438 D65 -3.11325 0.00000 0.00000 0.00034 0.00034 -3.11291 D66 1.13647 0.00001 0.00000 0.00044 0.00044 1.13691 D67 -0.87316 0.00000 0.00000 0.00044 0.00044 -0.87271 D68 0.00004 0.00000 0.00000 -0.00010 -0.00010 -0.00006 D69 2.00803 0.00000 0.00000 -0.00066 -0.00066 2.00737 D70 -1.76567 0.00001 0.00000 0.00234 0.00234 -1.76333 D71 -2.00757 -0.00001 0.00000 -0.00062 -0.00062 -2.00820 D72 0.00042 0.00000 0.00000 -0.00118 -0.00118 -0.00076 D73 2.50990 0.00000 0.00000 0.00181 0.00182 2.51172 D74 1.76406 0.00000 0.00000 0.00225 0.00225 1.76630 D75 -2.51114 0.00001 0.00000 0.00169 0.00169 -2.50945 D76 -0.00165 0.00001 0.00000 0.00469 0.00469 0.00303 D77 -1.91030 0.00000 0.00000 0.00014 0.00014 -1.91016 D78 0.09757 0.00000 0.00000 0.00112 0.00112 0.09869 D79 2.69564 -0.00001 0.00000 -0.00143 -0.00143 2.69422 D80 1.91035 0.00000 0.00000 -0.00028 -0.00028 1.91007 D81 -0.09824 0.00001 0.00000 0.00078 0.00078 -0.09746 D82 -2.69446 0.00000 0.00000 -0.00194 -0.00194 -2.69640 D83 0.15681 0.00000 0.00000 -0.00008 -0.00008 0.15672 D84 -1.92880 0.00000 0.00000 -0.00016 -0.00016 -1.92896 D85 2.24023 0.00000 0.00000 0.00001 0.00001 2.24024 D86 -0.15655 0.00000 0.00000 -0.00064 -0.00064 -0.15719 D87 1.92913 0.00000 0.00000 -0.00075 -0.00075 1.92838 D88 -2.24002 0.00000 0.00000 -0.00059 -0.00059 -2.24061 D89 0.48143 0.00000 0.00000 -0.00015 -0.00015 0.48128 D90 1.57681 0.00001 0.00000 0.00025 0.00025 1.57706 D91 -1.57683 -0.00001 0.00000 -0.00016 -0.00016 -1.57700 D92 -0.48145 0.00000 0.00000 0.00024 0.00024 -0.48121 D93 2.59397 -0.00001 0.00000 -0.00039 -0.00039 2.59358 D94 -2.59383 0.00000 0.00000 0.00000 0.00000 -2.59382 D95 1.26931 0.00000 0.00000 0.00159 0.00159 1.27090 D96 -0.45169 0.00000 0.00000 0.00103 0.00103 -0.45065 D97 -1.27012 0.00000 0.00000 0.00058 0.00058 -1.26954 D98 0.45118 0.00000 0.00000 0.00037 0.00037 0.45155 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.002723 0.001800 NO RMS Displacement 0.000637 0.001200 YES Predicted change in Energy=-1.117908D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.487692 -0.103286 0.013493 2 6 0 -0.041694 0.482586 1.337450 3 6 0 -1.432635 0.556469 -0.758292 4 6 0 -0.041837 2.040277 1.336777 5 6 0 -1.433151 1.963349 -0.758794 6 6 0 -0.489620 2.624770 0.012964 7 6 0 1.423370 0.565011 -1.099281 8 6 0 1.424035 1.954692 -1.100434 9 8 0 2.505779 2.408280 -0.349612 10 8 0 2.505728 0.112321 -0.348204 11 6 0 3.114295 1.260581 0.235902 12 1 0 -2.000895 2.503599 -1.512776 13 1 0 -1.999963 0.015213 -1.511840 14 1 0 -0.388246 3.704245 -0.082230 15 1 0 -0.386035 -1.182877 -0.080215 16 1 0 1.142895 -0.082789 -1.912488 17 1 0 1.141930 2.602167 -1.913238 18 1 0 2.946430 1.261353 1.322012 19 1 0 4.191565 1.260507 0.022592 20 1 0 -0.730448 2.403507 2.110992 21 1 0 0.940482 2.445294 1.600827 22 1 0 -0.731368 0.119871 2.110925 23 1 0 0.940335 0.078034 1.603142 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514934 0.000000 3 C 1.387027 2.516408 0.000000 4 C 2.558268 1.557692 2.919815 0.000000 5 C 2.400271 2.919426 1.406880 2.516563 0.000000 6 C 2.728057 2.558095 2.400413 1.514801 1.386845 7 C 2.310205 2.844445 2.876301 3.202752 3.198592 8 C 3.021723 3.202926 3.198851 2.845365 2.877551 9 O 3.924370 3.611661 4.371192 3.077284 3.985042 10 O 3.022892 3.076993 3.984487 3.611961 4.371459 11 C 3.857967 3.432048 4.707309 3.432349 4.707713 12 H 3.378629 4.005840 2.164136 3.488915 1.087517 13 H 2.151196 3.488798 1.087499 4.006215 2.164160 14 H 3.810033 3.537609 3.384716 2.214129 2.140160 15 H 1.088407 2.214072 2.140206 3.537663 3.384621 16 H 2.523616 3.504996 2.893816 4.058167 3.486216 17 H 3.699654 4.057162 3.485278 3.504229 2.893419 18 H 3.920161 3.087977 4.899054 3.088152 4.899314 19 H 4.873958 4.500500 5.721632 4.500758 5.722061 20 H 3.277567 2.182358 3.483878 1.097966 2.987173 21 H 3.324842 2.210488 3.842497 1.094857 3.381451 22 H 2.123299 1.097942 2.985766 2.182366 3.482269 23 H 2.144557 1.094823 3.381754 2.210432 3.842732 6 7 8 9 10 6 C 0.000000 7 C 3.023115 0.000000 8 C 2.313165 1.389682 0.000000 9 O 3.025019 2.265227 1.392712 0.000000 10 O 3.926187 1.393033 2.265003 2.295959 0.000000 11 C 3.859911 2.264013 2.263750 1.424897 1.424793 12 H 2.150934 3.956601 3.493060 4.655335 5.232981 13 H 3.378750 3.491661 3.956589 5.232519 4.654539 14 H 1.088396 3.764457 2.716990 3.182200 4.620361 15 H 3.810195 2.714324 3.763182 4.618611 3.179882 16 H 3.701802 1.076855 2.211289 3.241212 2.083834 17 H 2.524425 2.211728 1.076781 2.083891 3.241698 18 H 3.921600 2.944021 2.943918 2.074594 2.074636 19 H 4.875941 3.066793 3.066318 2.073112 2.073131 20 H 2.123365 4.280754 3.893134 4.065435 4.665835 21 H 2.144460 3.325541 2.787709 2.501146 3.419280 22 H 3.276340 3.891847 4.280790 4.665852 4.065239 23 H 3.325553 2.788111 3.326430 3.419636 2.501876 11 12 13 14 15 11 C 0.000000 12 H 5.546903 0.000000 13 H 5.546276 2.488387 0.000000 14 H 4.282580 2.467519 4.272046 0.000000 15 H 4.280505 4.272015 2.467738 4.887123 0.000000 16 H 3.210395 4.090548 3.169808 4.476143 2.627745 17 H 3.210744 3.169769 4.089614 2.628422 4.474506 18 H 1.099006 5.835685 5.835271 4.365739 4.364152 19 H 1.098186 6.499938 6.499251 5.192062 5.189906 20 H 4.427673 3.841321 4.521120 2.572790 4.216890 21 H 2.827017 4.283646 4.923434 2.486595 4.212977 22 H 4.427873 4.519411 3.839884 4.216089 2.572451 23 H 2.827342 4.923733 4.283972 4.213670 2.486534 16 17 18 19 20 16 H 0.000000 17 H 2.684956 0.000000 18 H 3.939726 3.939650 0.000000 19 H 3.852709 3.853280 1.799682 0.000000 20 H 5.087187 4.442938 3.930196 5.467548 0.000000 21 H 4.333076 3.523328 2.345907 3.803168 1.747577 22 H 4.443173 5.085758 3.930848 5.467857 2.283636 23 H 3.525131 4.333223 2.345995 3.803535 2.908135 21 22 23 21 H 0.000000 22 H 2.909102 0.000000 23 H 2.367261 1.747623 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 1.190199 1.363967 0.079701 2 6 0 0.787197 0.777247 1.417002 3 6 0 2.109925 0.704857 -0.722497 4 6 0 0.787635 -0.780443 1.415434 5 6 0 2.110711 -0.702023 -0.723820 6 6 0 1.192663 -1.364088 0.077550 7 6 0 -0.755579 0.695874 -0.971321 8 6 0 -0.755998 -0.693806 -0.973247 9 8 0 -1.812904 -1.148058 -0.188230 10 8 0 -1.813275 1.147899 -0.185512 11 6 0 -2.402478 -0.000825 0.417236 12 1 0 2.653984 -1.241721 -1.496008 13 1 0 2.652577 1.246664 -1.493619 14 1 0 1.088495 -2.443532 -0.014947 15 1 0 1.085356 2.443587 -0.010067 16 1 0 -0.501576 1.344195 -1.792770 17 1 0 -0.500089 -1.340759 -1.795086 18 1 0 -2.199716 -0.002174 1.497375 19 1 0 -3.486060 -0.000870 0.238737 20 1 0 1.500900 -1.143957 2.166859 21 1 0 -0.185587 -1.185827 1.710756 22 1 0 1.501353 1.139678 2.168068 23 1 0 -0.185848 1.181431 1.714419 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9116436 1.0146828 0.9502388 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.8606875944 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.00D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\EXERCUSE 2\631\yf631tsexo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000861 0.000007 -0.000201 Ang= -0.10 deg. Keep R1 ints in memory in canonical form, NReq=329173426. 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) = -500.506564931 A.U. after 8 cycles NFock= 8 Conv=0.34D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000041095 0.000012184 0.000013358 2 6 0.000000624 -0.000003519 -0.000010133 3 6 0.000036166 -0.000003028 0.000008019 4 6 -0.000001593 -0.000003050 0.000018721 5 6 -0.000039793 -0.000007941 -0.000008086 6 6 0.000049704 0.000011604 -0.000012293 7 6 0.000064344 -0.000001903 -0.000020856 8 6 -0.000071910 0.000010724 0.000022065 9 8 0.000017510 -0.000003739 -0.000003714 10 8 -0.000011974 -0.000000251 0.000004939 11 6 -0.000001037 -0.000004301 -0.000000952 12 1 -0.000001284 -0.000001641 0.000001549 13 1 0.000001974 -0.000001002 -0.000002008 14 1 -0.000013472 0.000002337 0.000006938 15 1 0.000011171 0.000002134 -0.000008434 16 1 -0.000016864 0.000000071 0.000013149 17 1 0.000016075 0.000000386 -0.000014448 18 1 -0.000006961 0.000000250 0.000002950 19 1 -0.000000066 -0.000005074 -0.000000532 20 1 0.000001836 -0.000001314 -0.000000844 21 1 -0.000003397 -0.000000132 -0.000010224 22 1 0.000000222 -0.000000471 0.000002108 23 1 0.000009820 -0.000002324 -0.000001271 ------------------------------------------------------------------- Cartesian Forces: Max 0.000071910 RMS 0.000017407 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000024210 RMS 0.000004690 Search for a saddle point. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.03936 0.00085 0.00109 0.00216 0.00469 Eigenvalues --- 0.00536 0.01372 0.01420 0.01472 0.01479 Eigenvalues --- 0.01770 0.01962 0.02293 0.02327 0.02510 Eigenvalues --- 0.02855 0.03068 0.03281 0.03294 0.03659 Eigenvalues --- 0.04018 0.04246 0.04685 0.04928 0.05223 Eigenvalues --- 0.05231 0.05355 0.05413 0.06056 0.06359 Eigenvalues --- 0.08155 0.08265 0.08780 0.09283 0.11103 Eigenvalues --- 0.11644 0.12035 0.12654 0.15402 0.16161 Eigenvalues --- 0.16860 0.18793 0.22904 0.23765 0.25390 Eigenvalues --- 0.25873 0.27421 0.28170 0.29652 0.30201 Eigenvalues --- 0.30797 0.31873 0.33143 0.33771 0.34975 Eigenvalues --- 0.34995 0.35867 0.35956 0.38583 0.38713 Eigenvalues --- 0.40537 0.40826 0.43031 Eigenvectors required to have negative eigenvalues: R3 R15 D75 D73 D79 1 -0.56590 -0.56434 0.17031 -0.17029 -0.14828 D82 R17 D70 D74 D10 1 0.14814 0.13192 -0.11543 0.11528 0.10636 RFO step: Lambda0=4.535455726D-10 Lambda=-2.41610056D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00051536 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86281 -0.00001 0.00000 -0.00012 -0.00012 2.86269 R2 2.62110 -0.00002 0.00000 -0.00018 -0.00018 2.62093 R3 4.36565 0.00000 0.00000 0.00300 0.00300 4.36865 R4 2.05679 0.00000 0.00000 -0.00001 -0.00001 2.05678 R5 2.94361 0.00000 0.00000 0.00000 0.00000 2.94361 R6 2.07481 0.00000 0.00000 0.00002 0.00002 2.07483 R7 2.06891 0.00000 0.00000 0.00003 0.00003 2.06895 R8 2.65862 0.00000 0.00000 0.00000 0.00000 2.65862 R9 2.05508 0.00000 0.00000 0.00002 0.00002 2.05509 R10 2.86256 0.00001 0.00000 0.00013 0.00013 2.86269 R11 2.07486 0.00000 0.00000 -0.00003 -0.00003 2.07483 R12 2.06898 0.00000 0.00000 -0.00003 -0.00003 2.06895 R13 2.62076 0.00002 0.00000 0.00016 0.00016 2.62092 R14 2.05511 0.00000 0.00000 -0.00002 -0.00002 2.05509 R15 4.37125 -0.00001 0.00000 -0.00287 -0.00287 4.36838 R16 2.05677 0.00000 0.00000 0.00001 0.00001 2.05678 R17 2.62612 0.00000 0.00000 0.00001 0.00001 2.62613 R18 2.63245 -0.00001 0.00000 -0.00030 -0.00030 2.63215 R19 2.03496 -0.00001 0.00000 -0.00007 -0.00007 2.03489 R20 2.63184 0.00001 0.00000 0.00031 0.00031 2.63215 R21 2.03482 0.00001 0.00000 0.00007 0.00007 2.03489 R22 2.69266 0.00000 0.00000 -0.00013 -0.00013 2.69254 R23 2.69247 0.00000 0.00000 0.00008 0.00008 2.69255 R24 2.07682 0.00000 0.00000 0.00002 0.00002 2.07684 R25 2.07527 0.00000 0.00000 -0.00003 -0.00003 2.07524 R26 4.43312 0.00000 0.00000 -0.00212 -0.00212 4.43100 R27 4.43329 -0.00001 0.00000 -0.00259 -0.00259 4.43070 A1 2.09775 0.00000 0.00000 0.00034 0.00034 2.09808 A2 1.63639 0.00000 0.00000 -0.00072 -0.00072 1.63567 A3 2.01678 0.00000 0.00000 0.00014 0.00014 2.01692 A4 1.72941 0.00000 0.00000 -0.00058 -0.00058 1.72883 A5 2.08006 0.00000 0.00000 0.00009 0.00009 2.08015 A6 1.73980 -0.00001 0.00000 0.00003 0.00003 1.73984 A7 1.96744 0.00000 0.00000 -0.00004 -0.00004 1.96740 A8 1.87861 0.00000 0.00000 0.00016 0.00016 1.87877 A9 1.91055 0.00000 0.00000 -0.00008 -0.00008 1.91047 A10 1.90774 0.00000 0.00000 -0.00001 -0.00001 1.90773 A11 1.94948 0.00000 0.00000 0.00004 0.00004 1.94952 A12 1.84461 0.00000 0.00000 -0.00006 -0.00006 1.84454 A13 2.06702 0.00001 0.00000 0.00022 0.00022 2.06724 A14 2.09928 -0.00001 0.00000 -0.00010 -0.00010 2.09919 A15 2.09124 -0.00001 0.00000 -0.00003 -0.00003 2.09121 A16 1.96737 0.00000 0.00000 0.00005 0.00005 1.96741 A17 1.90771 0.00000 0.00000 0.00001 0.00001 1.90772 A18 1.94952 0.00000 0.00000 -0.00001 -0.00001 1.94951 A19 1.87883 0.00000 0.00000 -0.00011 -0.00011 1.87872 A20 1.91054 0.00000 0.00000 -0.00003 -0.00003 1.91052 A21 1.84447 0.00000 0.00000 0.00009 0.00009 1.84455 A22 2.06744 -0.00001 0.00000 -0.00021 -0.00021 2.06723 A23 2.09118 0.00001 0.00000 0.00003 0.00003 2.09121 A24 2.09910 0.00001 0.00000 0.00010 0.00010 2.09920 A25 2.09834 0.00000 0.00000 -0.00030 -0.00030 2.09803 A26 1.63516 0.00000 0.00000 0.00063 0.00063 1.63579 A27 2.01706 0.00000 0.00000 -0.00015 -0.00015 2.01691 A28 1.72828 0.00000 0.00000 0.00059 0.00059 1.72887 A29 2.08026 0.00000 0.00000 -0.00010 -0.00010 2.08016 A30 1.73975 0.00001 0.00000 0.00001 0.00001 1.73976 A31 1.86510 -0.00001 0.00000 -0.00064 -0.00064 1.86446 A32 1.86401 0.00000 0.00000 -0.00010 -0.00010 1.86391 A33 1.54506 0.00000 0.00000 -0.00093 -0.00093 1.54413 A34 1.90185 0.00001 0.00000 0.00028 0.00028 1.90213 A35 2.21563 0.00000 0.00000 0.00049 0.00049 2.21611 A36 1.99769 0.00000 0.00000 0.00029 0.00029 1.99798 A37 1.86386 0.00000 0.00000 0.00063 0.00063 1.86449 A38 1.86370 0.00000 0.00000 0.00017 0.00017 1.86388 A39 1.54320 0.00000 0.00000 0.00097 0.00097 1.54416 A40 1.90245 -0.00001 0.00000 -0.00031 -0.00031 1.90214 A41 2.21656 0.00000 0.00000 -0.00047 -0.00047 2.21609 A42 1.99830 0.00000 0.00000 -0.00032 -0.00033 1.99797 A43 1.86597 0.00000 0.00000 0.00001 0.00001 1.86598 A44 1.86608 0.00000 0.00000 -0.00010 -0.00010 1.86598 A45 1.87367 0.00000 0.00000 -0.00003 -0.00003 1.87364 A46 1.91803 0.00000 0.00000 0.00009 0.00009 1.91812 A47 1.91682 0.00000 0.00000 0.00008 0.00008 1.91690 A48 1.91822 0.00000 0.00000 -0.00009 -0.00009 1.91812 A49 1.91698 0.00000 0.00000 -0.00008 -0.00008 1.91690 A50 1.91962 0.00000 0.00000 0.00003 0.00003 1.91965 A51 1.82184 0.00000 0.00000 0.00074 0.00074 1.82258 A52 1.82212 0.00000 0.00000 0.00036 0.00036 1.82248 A53 1.05770 0.00000 0.00000 0.00064 0.00064 1.05834 A54 2.15536 0.00000 0.00000 -0.00046 -0.00046 2.15490 A55 2.15502 0.00000 0.00000 0.00004 0.00004 2.15506 D1 -0.57220 0.00000 0.00000 0.00138 0.00138 -0.57082 D2 1.53294 0.00000 0.00000 0.00144 0.00144 1.53438 D3 -2.75336 0.00000 0.00000 0.00141 0.00141 -2.75195 D4 1.22179 0.00000 0.00000 0.00032 0.00032 1.22212 D5 -2.95626 0.00000 0.00000 0.00039 0.00039 -2.95587 D6 -0.95937 0.00000 0.00000 0.00036 0.00036 -0.95901 D7 3.01261 0.00000 0.00000 0.00002 0.00002 3.01263 D8 -1.16544 0.00000 0.00000 0.00009 0.00009 -1.16536 D9 0.83144 -0.00001 0.00000 0.00006 0.00006 0.83150 D10 0.60368 0.00000 0.00000 -0.00095 -0.00095 0.60274 D11 -2.77962 0.00000 0.00000 -0.00054 -0.00054 -2.78016 D12 -1.13780 -0.00001 0.00000 0.00018 0.00018 -1.13762 D13 1.76208 0.00000 0.00000 0.00059 0.00059 1.76267 D14 -2.99700 0.00000 0.00000 0.00047 0.00047 -2.99653 D15 -0.09711 0.00001 0.00000 0.00088 0.00088 -0.09623 D16 -1.13263 -0.00001 0.00000 -0.00023 -0.00023 -1.13287 D17 0.90079 0.00000 0.00000 -0.00028 -0.00028 0.90051 D18 2.91041 0.00000 0.00000 -0.00028 -0.00028 2.91012 D19 0.98606 0.00000 0.00000 -0.00015 -0.00015 0.98591 D20 3.01949 0.00000 0.00000 -0.00020 -0.00020 3.01929 D21 -1.25408 0.00000 0.00000 -0.00020 -0.00020 -1.25428 D22 3.11329 0.00000 0.00000 -0.00022 -0.00022 3.11307 D23 -1.13647 0.00000 0.00000 -0.00026 -0.00026 -1.13673 D24 0.87315 0.00000 0.00000 -0.00026 -0.00027 0.87288 D25 0.00129 0.00000 0.00000 -0.00146 -0.00146 -0.00018 D26 2.08987 0.00000 0.00000 -0.00156 -0.00156 2.08830 D27 -2.15845 0.00000 0.00000 -0.00145 -0.00145 -2.15991 D28 -2.08709 0.00000 0.00000 -0.00163 -0.00163 -2.08872 D29 0.00149 0.00000 0.00000 -0.00173 -0.00173 -0.00024 D30 2.03636 0.00000 0.00000 -0.00162 -0.00162 2.03474 D31 2.16106 0.00000 0.00000 -0.00157 -0.00157 2.15949 D32 -2.03354 0.00000 0.00000 -0.00167 -0.00167 -2.03521 D33 0.00132 0.00000 0.00000 -0.00156 -0.00156 -0.00024 D34 1.77343 0.00000 0.00000 0.00147 0.00147 1.77490 D35 -0.41810 0.00000 0.00000 0.00155 0.00155 -0.41654 D36 -2.49107 0.00000 0.00000 0.00158 0.00158 -2.48949 D37 -0.00076 0.00001 0.00000 0.00075 0.00075 -0.00001 D38 2.90101 0.00000 0.00000 0.00039 0.00039 2.90140 D39 -2.90179 0.00000 0.00000 0.00036 0.00036 -2.90143 D40 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00002 D41 0.56980 0.00000 0.00000 0.00130 0.00130 0.57110 D42 -1.22223 0.00000 0.00000 0.00027 0.00027 -1.22195 D43 -3.01241 -0.00001 0.00000 -0.00003 -0.00003 -3.01245 D44 -1.53539 0.00000 0.00000 0.00133 0.00133 -1.53406 D45 2.95576 0.00000 0.00000 0.00030 0.00030 2.95607 D46 1.16558 0.00000 0.00000 0.00000 0.00000 1.16557 D47 2.75096 0.00000 0.00000 0.00130 0.00130 2.75226 D48 0.95893 0.00000 0.00000 0.00027 0.00027 0.95920 D49 -0.83126 -0.00001 0.00000 -0.00003 -0.00003 -0.83129 D50 0.41608 0.00000 0.00000 0.00077 0.00077 0.41685 D51 -1.77537 0.00000 0.00000 0.00074 0.00074 -1.77464 D52 2.48895 0.00000 0.00000 0.00083 0.00083 2.48979 D53 -0.60194 0.00000 0.00000 -0.00086 -0.00086 -0.60281 D54 1.13754 -0.00001 0.00000 0.00017 0.00017 1.13772 D55 2.99603 0.00000 0.00000 0.00053 0.00053 2.99656 D56 2.78059 0.00000 0.00000 -0.00049 -0.00049 2.78010 D57 -1.76311 0.00000 0.00000 0.00055 0.00055 -1.76256 D58 0.09538 0.00001 0.00000 0.00090 0.00090 0.09628 D59 1.13301 -0.00001 0.00000 -0.00020 -0.00020 1.13281 D60 -0.90035 0.00000 0.00000 -0.00023 -0.00023 -0.90058 D61 -2.90997 0.00000 0.00000 -0.00022 -0.00022 -2.91020 D62 -0.98582 0.00000 0.00000 -0.00014 -0.00014 -0.98596 D63 -3.01918 0.00001 0.00000 -0.00017 -0.00017 -3.01935 D64 1.25438 0.00000 0.00000 -0.00016 -0.00015 1.25422 D65 -3.11291 0.00000 0.00000 -0.00021 -0.00021 -3.11312 D66 1.13691 0.00000 0.00000 -0.00024 -0.00024 1.13667 D67 -0.87271 0.00000 0.00000 -0.00023 -0.00023 -0.87294 D68 -0.00006 0.00000 0.00000 0.00007 0.00007 0.00001 D69 2.00737 0.00001 0.00000 0.00045 0.00045 2.00782 D70 -1.76333 -0.00001 0.00000 -0.00153 -0.00153 -1.76486 D71 -2.00820 0.00001 0.00000 0.00038 0.00038 -2.00781 D72 -0.00076 0.00001 0.00000 0.00076 0.00076 0.00000 D73 2.51172 0.00000 0.00000 -0.00122 -0.00122 2.51050 D74 1.76630 -0.00001 0.00000 -0.00147 -0.00147 1.76483 D75 -2.50945 0.00000 0.00000 -0.00110 -0.00110 -2.51055 D76 0.00303 -0.00002 0.00000 -0.00307 -0.00307 -0.00004 D77 -1.91016 0.00000 0.00000 0.00057 0.00057 -1.90959 D78 0.09869 -0.00001 0.00000 -0.00009 -0.00009 0.09860 D79 2.69422 0.00000 0.00000 0.00159 0.00159 2.69581 D80 1.91007 0.00000 0.00000 -0.00045 -0.00045 1.90961 D81 -0.09746 -0.00001 0.00000 -0.00113 -0.00113 -0.09859 D82 -2.69640 0.00000 0.00000 0.00063 0.00063 -2.69576 D83 0.15672 0.00000 0.00000 0.00107 0.00107 0.15779 D84 -1.92896 0.00000 0.00000 0.00114 0.00114 -1.92782 D85 2.24024 0.00000 0.00000 0.00100 0.00100 2.24124 D86 -0.15719 0.00000 0.00000 -0.00060 -0.00060 -0.15779 D87 1.92838 0.00000 0.00000 -0.00056 -0.00056 1.92781 D88 -2.24061 0.00000 0.00000 -0.00063 -0.00063 -2.24125 D89 0.48128 0.00000 0.00000 -0.00047 -0.00047 0.48081 D90 1.57706 0.00000 0.00000 0.00037 0.00037 1.57743 D91 -1.57700 0.00000 0.00000 -0.00043 -0.00043 -1.57743 D92 -0.48121 0.00000 0.00000 0.00041 0.00041 -0.48081 D93 2.59358 0.00000 0.00000 -0.00029 -0.00029 2.59329 D94 -2.59382 0.00001 0.00000 0.00054 0.00054 -2.59328 D95 1.27090 0.00000 0.00000 -0.00003 -0.00003 1.27087 D96 -0.45065 0.00000 0.00000 -0.00017 -0.00017 -0.45082 D97 -1.26954 0.00000 0.00000 -0.00163 -0.00163 -1.27117 D98 0.45155 0.00000 0.00000 -0.00085 -0.00085 0.45069 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.002197 0.001800 NO RMS Displacement 0.000515 0.001200 YES Predicted change in Energy=-1.205773D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.488516 -0.103584 0.013936 2 6 0 -0.041430 0.482316 1.337440 3 6 0 -1.432856 0.556549 -0.758096 4 6 0 -0.041666 2.040009 1.336668 5 6 0 -1.432946 1.963429 -0.758838 6 6 0 -0.488694 2.624481 0.012510 7 6 0 1.423788 0.565263 -1.099668 8 6 0 1.423620 1.954951 -1.100367 9 8 0 2.505699 2.408580 -0.349752 10 8 0 2.505981 0.112666 -0.348598 11 6 0 3.113955 1.260995 0.236093 12 1 0 -2.000582 2.503747 -1.512840 13 1 0 -2.000440 0.015363 -1.511515 14 1 0 -0.387282 3.703976 -0.082487 15 1 0 -0.386965 -1.183162 -0.079963 16 1 0 1.142527 -0.082834 -1.912316 17 1 0 1.142230 2.602139 -1.913695 18 1 0 2.945267 1.261522 1.322086 19 1 0 4.191367 1.261020 0.023570 20 1 0 -0.730834 2.403257 2.110360 21 1 0 0.940461 2.445083 1.601276 22 1 0 -0.730302 0.119620 2.111653 23 1 0 0.940877 0.077791 1.602214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514870 0.000000 3 C 1.386934 2.516516 0.000000 4 C 2.558181 1.557694 2.919606 0.000000 5 C 2.400348 2.919657 1.406881 2.516480 0.000000 6 C 2.728066 2.558195 2.400338 1.514872 1.386931 7 C 2.311791 2.844862 2.877006 3.202837 3.198744 8 C 3.022499 3.202800 3.198771 2.844896 2.876922 9 O 3.925374 3.611783 4.371382 3.077162 3.984776 10 O 3.024105 3.077121 3.984867 3.611825 4.371358 11 C 3.858656 3.431583 4.707244 3.431628 4.707187 12 H 3.378693 4.006066 2.164147 3.488854 1.087508 13 H 2.151060 3.488884 1.087508 4.006012 2.164147 14 H 3.810126 3.537641 3.384667 2.214099 2.140179 15 H 1.088402 2.214101 2.140174 3.537642 3.384669 16 H 2.524120 3.504578 2.893724 4.057669 3.485795 17 H 3.700815 4.057657 3.485817 3.504634 2.893644 18 H 3.919903 3.086707 4.898174 3.086750 4.898129 19 H 4.874786 4.499912 5.721815 4.499958 5.721751 20 H 3.276883 2.182360 3.482988 1.097953 2.986420 21 H 3.325256 2.210469 3.842633 1.094840 3.381595 22 H 2.123370 1.097952 2.986628 2.182365 3.483254 23 H 2.144455 1.094839 3.381550 2.210476 3.842555 6 7 8 9 10 6 C 0.000000 7 C 3.022401 0.000000 8 C 2.311647 1.389688 0.000000 9 O 3.023944 2.265109 1.392874 0.000000 10 O 3.925264 1.392872 2.265100 2.295914 0.000000 11 C 3.858519 2.263838 2.263831 1.424829 1.424836 12 H 2.151064 3.956607 3.492344 4.654933 5.232767 13 H 3.378687 3.492470 3.956669 5.232826 4.655070 14 H 1.088401 3.763794 2.715609 3.181009 4.619448 15 H 3.810125 2.715809 3.763933 4.619621 3.181269 16 H 3.700729 1.076818 2.211525 3.241449 2.083853 17 H 2.524020 2.211510 1.076817 2.083850 3.241423 18 H 3.919788 2.943564 2.943558 2.074609 2.074616 19 H 4.874641 3.066795 3.066790 2.073099 2.073102 20 H 2.123334 4.280759 3.892482 4.065381 4.665861 21 H 2.144492 3.326022 2.787928 2.501562 3.419508 22 H 3.277058 3.892465 4.280758 4.665786 4.065269 23 H 3.325126 2.787651 3.325765 3.419271 2.501287 11 12 13 14 15 11 C 0.000000 12 H 5.546322 0.000000 13 H 5.546419 2.488385 0.000000 14 H 4.281157 2.467630 4.272033 0.000000 15 H 4.281383 4.272025 2.467611 4.887139 0.000000 16 H 3.210618 4.090125 3.169941 4.475324 2.628229 17 H 3.210600 3.169800 4.090175 2.628074 4.475435 18 H 1.099017 5.834497 5.834572 4.363976 4.364172 19 H 1.098172 6.499628 6.499740 5.190694 5.190941 20 H 4.427194 3.840565 4.520167 2.572640 4.216416 21 H 2.826635 4.283794 4.923606 2.486517 4.213405 22 H 4.427051 4.520468 3.840764 4.216577 2.572606 23 H 2.826399 4.923516 4.283754 4.213246 2.486541 16 17 18 19 20 16 H 0.000000 17 H 2.684974 0.000000 18 H 3.939356 3.939350 0.000000 19 H 3.853443 3.853418 1.799697 0.000000 20 H 5.086458 4.443078 3.929205 5.466942 0.000000 21 H 4.333189 3.524258 2.344784 3.802572 1.747611 22 H 4.443063 5.086522 3.929016 5.466783 2.283637 23 H 3.523973 4.332954 2.344626 3.802346 2.908715 21 22 23 21 H 0.000000 22 H 2.908558 0.000000 23 H 2.367292 1.747603 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 1.191488 1.364039 0.078577 2 6 0 0.787221 0.778961 1.416143 3 6 0 2.110389 0.703340 -0.723099 4 6 0 0.787265 -0.778733 1.416271 5 6 0 2.110305 -0.703540 -0.723024 6 6 0 1.191329 -1.364027 0.078736 7 6 0 -0.755779 0.694787 -0.972435 8 6 0 -0.755782 -0.694901 -0.972330 9 8 0 -1.813160 -1.147959 -0.186971 10 8 0 -1.813160 1.147955 -0.187147 11 6 0 -2.402099 0.000040 0.417501 12 1 0 2.653291 -1.244366 -1.494612 13 1 0 2.653457 1.244019 -1.494732 14 1 0 1.086792 -2.443564 -0.012315 15 1 0 1.087080 2.443575 -0.012629 16 1 0 -0.500783 1.342379 -1.794103 17 1 0 -0.500817 -1.342595 -1.793926 18 1 0 -2.198503 0.000121 1.497495 19 1 0 -3.485800 0.000028 0.239807 20 1 0 1.500968 -1.141619 2.167564 21 1 0 -0.185868 -1.183530 1.712625 22 1 0 1.500722 1.142019 2.167544 23 1 0 -0.186000 1.183762 1.712197 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9116117 1.0147259 0.9502880 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.8668433073 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.00D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\EXERCUSE 2\631\yf631tsexo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000588 0.000009 0.000136 Ang= 0.07 deg. Keep R1 ints in memory in canonical form, NReq=329173426. 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) = -500.506565050 A.U. after 7 cycles NFock= 7 Conv=0.81D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001591 0.000002281 -0.000000186 2 6 0.000000558 -0.000000486 -0.000000753 3 6 0.000002098 -0.000001495 0.000003281 4 6 0.000000029 -0.000000214 0.000002473 5 6 -0.000002765 0.000000125 -0.000000761 6 6 0.000002848 0.000000426 0.000001280 7 6 0.000000567 -0.000000492 -0.000002606 8 6 -0.000006486 0.000001119 -0.000000826 9 8 0.000001320 0.000004797 -0.000002192 10 8 0.000000303 -0.000005529 0.000000289 11 6 0.000004905 -0.000000901 0.000002205 12 1 0.000000372 -0.000000231 -0.000000047 13 1 0.000000511 0.000000048 -0.000000314 14 1 -0.000000734 0.000000016 -0.000001173 15 1 0.000001016 0.000000244 -0.000001390 16 1 -0.000001350 0.000000316 0.000000737 17 1 -0.000000775 0.000000694 -0.000000259 18 1 -0.000000586 -0.000000329 -0.000000130 19 1 -0.000000203 -0.000000343 -0.000000506 20 1 0.000000897 0.000000178 0.000001055 21 1 -0.000000278 0.000000847 -0.000001629 22 1 -0.000000947 -0.000000284 0.000000021 23 1 0.000000290 -0.000000787 0.000001429 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006486 RMS 0.000001749 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004897 RMS 0.000000786 Search for a saddle point. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03889 0.00087 0.00100 0.00216 0.00467 Eigenvalues --- 0.00534 0.01372 0.01416 0.01472 0.01479 Eigenvalues --- 0.01764 0.01961 0.02293 0.02325 0.02509 Eigenvalues --- 0.02854 0.03068 0.03279 0.03294 0.03659 Eigenvalues --- 0.04018 0.04246 0.04685 0.04924 0.05223 Eigenvalues --- 0.05232 0.05355 0.05408 0.06051 0.06359 Eigenvalues --- 0.08155 0.08266 0.08781 0.09289 0.11103 Eigenvalues --- 0.11644 0.12035 0.12654 0.15402 0.16163 Eigenvalues --- 0.16859 0.18802 0.22923 0.23765 0.25390 Eigenvalues --- 0.25873 0.27423 0.28170 0.29652 0.30201 Eigenvalues --- 0.30796 0.31873 0.33145 0.33777 0.34975 Eigenvalues --- 0.34995 0.35867 0.35956 0.38583 0.38713 Eigenvalues --- 0.40538 0.40828 0.43031 Eigenvectors required to have negative eigenvalues: R3 R15 D73 D75 D79 1 -0.56539 -0.56440 -0.17043 0.17042 -0.14837 D82 R17 D74 D70 D10 1 0.14832 0.13154 0.11555 -0.11548 0.10673 RFO step: Lambda0=1.299041083D-11 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00007389 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86269 0.00000 0.00000 0.00000 0.00000 2.86269 R2 2.62093 0.00000 0.00000 -0.00001 -0.00001 2.62092 R3 4.36865 0.00000 0.00000 -0.00014 -0.00014 4.36851 R4 2.05678 0.00000 0.00000 0.00000 0.00000 2.05678 R5 2.94361 0.00000 0.00000 0.00001 0.00001 2.94362 R6 2.07483 0.00000 0.00000 0.00000 0.00000 2.07483 R7 2.06895 0.00000 0.00000 0.00000 0.00000 2.06895 R8 2.65862 0.00000 0.00000 0.00000 0.00000 2.65862 R9 2.05509 0.00000 0.00000 0.00000 0.00000 2.05509 R10 2.86269 0.00000 0.00000 0.00000 0.00000 2.86269 R11 2.07483 0.00000 0.00000 0.00000 0.00000 2.07483 R12 2.06895 0.00000 0.00000 0.00000 0.00000 2.06895 R13 2.62092 0.00000 0.00000 0.00000 0.00000 2.62092 R14 2.05509 0.00000 0.00000 0.00000 0.00000 2.05509 R15 4.36838 0.00000 0.00000 0.00014 0.00014 4.36852 R16 2.05678 0.00000 0.00000 0.00000 0.00000 2.05678 R17 2.62613 0.00000 0.00000 0.00000 0.00000 2.62613 R18 2.63215 0.00000 0.00000 0.00001 0.00001 2.63216 R19 2.03489 0.00000 0.00000 0.00000 0.00000 2.03489 R20 2.63215 0.00000 0.00000 0.00001 0.00001 2.63216 R21 2.03489 0.00000 0.00000 0.00000 0.00000 2.03489 R22 2.69254 0.00000 0.00000 0.00003 0.00003 2.69256 R23 2.69255 0.00000 0.00000 0.00001 0.00001 2.69256 R24 2.07684 0.00000 0.00000 0.00000 0.00000 2.07684 R25 2.07524 0.00000 0.00000 -0.00001 -0.00001 2.07524 R26 4.43100 0.00000 0.00000 -0.00040 -0.00040 4.43060 R27 4.43070 0.00000 0.00000 0.00002 0.00002 4.43072 A1 2.09808 0.00000 0.00000 -0.00003 -0.00003 2.09805 A2 1.63567 0.00000 0.00000 0.00009 0.00009 1.63576 A3 2.01692 0.00000 0.00000 0.00000 0.00000 2.01692 A4 1.72883 0.00000 0.00000 0.00001 0.00001 1.72884 A5 2.08015 0.00000 0.00000 0.00001 0.00001 2.08016 A6 1.73984 0.00000 0.00000 -0.00006 -0.00006 1.73978 A7 1.96740 0.00000 0.00000 0.00001 0.00001 1.96741 A8 1.87877 0.00000 0.00000 -0.00004 -0.00004 1.87874 A9 1.91047 0.00000 0.00000 0.00003 0.00003 1.91050 A10 1.90773 0.00000 0.00000 -0.00001 -0.00001 1.90772 A11 1.94952 0.00000 0.00000 0.00000 0.00000 1.94952 A12 1.84454 0.00000 0.00000 0.00001 0.00001 1.84455 A13 2.06724 0.00000 0.00000 -0.00001 -0.00001 2.06723 A14 2.09919 0.00000 0.00000 0.00000 0.00000 2.09919 A15 2.09121 0.00000 0.00000 0.00000 0.00000 2.09121 A16 1.96741 0.00000 0.00000 -0.00001 -0.00001 1.96740 A17 1.90772 0.00000 0.00000 0.00000 0.00000 1.90772 A18 1.94951 0.00000 0.00000 0.00001 0.00001 1.94953 A19 1.87872 0.00000 0.00000 0.00003 0.00003 1.87876 A20 1.91052 0.00000 0.00000 -0.00003 -0.00003 1.91049 A21 1.84455 0.00000 0.00000 -0.00001 -0.00001 1.84455 A22 2.06723 0.00000 0.00000 0.00000 0.00000 2.06723 A23 2.09121 0.00000 0.00000 0.00000 0.00000 2.09121 A24 2.09920 0.00000 0.00000 -0.00001 -0.00001 2.09919 A25 2.09803 0.00000 0.00000 0.00003 0.00003 2.09806 A26 1.63579 0.00000 0.00000 -0.00005 -0.00005 1.63574 A27 2.01691 0.00000 0.00000 0.00001 0.00001 2.01692 A28 1.72887 0.00000 0.00000 -0.00003 -0.00003 1.72884 A29 2.08016 0.00000 0.00000 -0.00001 -0.00001 2.08015 A30 1.73976 0.00000 0.00000 0.00002 0.00002 1.73978 A31 1.86446 0.00000 0.00000 0.00001 0.00001 1.86447 A32 1.86391 0.00000 0.00000 0.00001 0.00001 1.86392 A33 1.54413 0.00000 0.00000 -0.00001 -0.00001 1.54413 A34 1.90213 0.00000 0.00000 0.00001 0.00001 1.90214 A35 2.21611 0.00000 0.00000 -0.00001 -0.00001 2.21610 A36 1.99798 0.00000 0.00000 -0.00001 -0.00001 1.99797 A37 1.86449 0.00000 0.00000 -0.00001 -0.00001 1.86448 A38 1.86388 0.00000 0.00000 0.00005 0.00005 1.86392 A39 1.54416 0.00000 0.00000 -0.00004 -0.00004 1.54412 A40 1.90214 0.00000 0.00000 -0.00001 -0.00001 1.90213 A41 2.21609 0.00000 0.00000 0.00002 0.00002 2.21611 A42 1.99797 0.00000 0.00000 0.00000 0.00000 1.99797 A43 1.86598 0.00000 0.00000 -0.00001 -0.00001 1.86597 A44 1.86598 0.00000 0.00000 -0.00002 -0.00002 1.86596 A45 1.87364 0.00000 0.00000 -0.00001 -0.00001 1.87364 A46 1.91812 0.00000 0.00000 0.00000 0.00000 1.91812 A47 1.91690 0.00000 0.00000 0.00000 0.00000 1.91690 A48 1.91812 0.00000 0.00000 0.00000 0.00000 1.91812 A49 1.91690 0.00000 0.00000 0.00000 0.00000 1.91690 A50 1.91965 0.00000 0.00000 0.00001 0.00001 1.91966 A51 1.82258 0.00000 0.00000 0.00005 0.00005 1.82264 A52 1.82248 0.00000 0.00000 0.00017 0.00017 1.82265 A53 1.05834 0.00000 0.00000 0.00006 0.00006 1.05840 A54 2.15490 0.00000 0.00000 0.00006 0.00006 2.15496 A55 2.15506 0.00000 0.00000 -0.00015 -0.00015 2.15490 D1 -0.57082 0.00000 0.00000 -0.00017 -0.00017 -0.57100 D2 1.53438 0.00000 0.00000 -0.00020 -0.00020 1.53417 D3 -2.75195 0.00000 0.00000 -0.00020 -0.00020 -2.75215 D4 1.22212 0.00000 0.00000 -0.00011 -0.00011 1.22201 D5 -2.95587 0.00000 0.00000 -0.00014 -0.00014 -2.95601 D6 -0.95901 0.00000 0.00000 -0.00013 -0.00013 -0.95914 D7 3.01263 0.00000 0.00000 -0.00013 -0.00013 3.01250 D8 -1.16536 0.00000 0.00000 -0.00016 -0.00016 -1.16551 D9 0.83150 0.00000 0.00000 -0.00015 -0.00015 0.83135 D10 0.60274 0.00000 0.00000 0.00005 0.00005 0.60279 D11 -2.78016 0.00000 0.00000 0.00001 0.00001 -2.78015 D12 -1.13762 0.00000 0.00000 -0.00005 -0.00005 -1.13768 D13 1.76267 0.00000 0.00000 -0.00010 -0.00010 1.76257 D14 -2.99653 0.00000 0.00000 0.00000 0.00000 -2.99652 D15 -0.09623 0.00000 0.00000 -0.00004 -0.00004 -0.09627 D16 -1.13287 0.00000 0.00000 0.00004 0.00004 -1.13283 D17 0.90051 0.00000 0.00000 0.00006 0.00006 0.90057 D18 2.91012 0.00000 0.00000 0.00005 0.00005 2.91017 D19 0.98591 0.00000 0.00000 0.00003 0.00003 0.98594 D20 3.01929 0.00000 0.00000 0.00005 0.00005 3.01934 D21 -1.25428 0.00000 0.00000 0.00004 0.00004 -1.25424 D22 3.11307 0.00000 0.00000 0.00002 0.00002 3.11309 D23 -1.13673 0.00000 0.00000 0.00004 0.00004 -1.13669 D24 0.87288 0.00000 0.00000 0.00003 0.00003 0.87291 D25 -0.00018 0.00000 0.00000 0.00021 0.00021 0.00003 D26 2.08830 0.00000 0.00000 0.00025 0.00025 2.08855 D27 -2.15991 0.00000 0.00000 0.00025 0.00025 -2.15966 D28 -2.08872 0.00000 0.00000 0.00026 0.00026 -2.08846 D29 -0.00024 0.00000 0.00000 0.00029 0.00029 0.00006 D30 2.03474 0.00000 0.00000 0.00029 0.00029 2.03503 D31 2.15949 0.00000 0.00000 0.00025 0.00025 2.15975 D32 -2.03521 0.00000 0.00000 0.00029 0.00029 -2.03492 D33 -0.00024 0.00000 0.00000 0.00029 0.00029 0.00005 D34 1.77490 0.00000 0.00000 -0.00017 -0.00017 1.77474 D35 -0.41654 0.00000 0.00000 -0.00020 -0.00020 -0.41674 D36 -2.48949 0.00000 0.00000 -0.00019 -0.00019 -2.48968 D37 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D38 2.90140 0.00000 0.00000 -0.00002 -0.00002 2.90138 D39 -2.90143 0.00000 0.00000 0.00005 0.00005 -2.90139 D40 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D41 0.57110 0.00000 0.00000 -0.00016 -0.00016 0.57094 D42 -1.22195 0.00000 0.00000 -0.00009 -0.00009 -1.22205 D43 -3.01245 0.00000 0.00000 -0.00009 -0.00009 -3.01253 D44 -1.53406 0.00000 0.00000 -0.00018 -0.00018 -1.53424 D45 2.95607 0.00000 0.00000 -0.00011 -0.00011 2.95595 D46 1.16557 0.00000 0.00000 -0.00011 -0.00011 1.16547 D47 2.75226 0.00000 0.00000 -0.00017 -0.00017 2.75209 D48 0.95920 0.00000 0.00000 -0.00011 -0.00011 0.95909 D49 -0.83129 0.00000 0.00000 -0.00010 -0.00010 -0.83139 D50 0.41685 0.00000 0.00000 -0.00016 -0.00016 0.41669 D51 -1.77464 0.00000 0.00000 -0.00014 -0.00014 -1.77478 D52 2.48979 0.00000 0.00000 -0.00016 -0.00016 2.48963 D53 -0.60281 0.00000 0.00000 0.00004 0.00004 -0.60277 D54 1.13772 0.00000 0.00000 -0.00004 -0.00004 1.13768 D55 2.99656 0.00000 0.00000 -0.00004 -0.00004 2.99652 D56 2.78010 0.00000 0.00000 0.00006 0.00006 2.78016 D57 -1.76256 0.00000 0.00000 -0.00001 -0.00001 -1.76257 D58 0.09628 0.00000 0.00000 -0.00002 -0.00002 0.09626 D59 1.13281 0.00000 0.00000 0.00003 0.00003 1.13283 D60 -0.90058 0.00000 0.00000 0.00002 0.00002 -0.90057 D61 -2.91020 0.00000 0.00000 0.00003 0.00003 -2.91017 D62 -0.98596 0.00000 0.00000 0.00001 0.00001 -0.98594 D63 -3.01935 0.00000 0.00000 0.00000 0.00000 -3.01934 D64 1.25422 0.00000 0.00000 0.00002 0.00002 1.25424 D65 -3.11312 0.00000 0.00000 0.00003 0.00003 -3.11309 D66 1.13667 0.00000 0.00000 0.00002 0.00002 1.13670 D67 -0.87294 0.00000 0.00000 0.00004 0.00004 -0.87291 D68 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D69 2.00782 0.00000 0.00000 0.00004 0.00004 2.00786 D70 -1.76486 0.00000 0.00000 0.00005 0.00005 -1.76481 D71 -2.00781 0.00000 0.00000 -0.00003 -0.00003 -2.00784 D72 0.00000 0.00000 0.00000 0.00002 0.00002 0.00001 D73 2.51050 0.00000 0.00000 0.00003 0.00003 2.51053 D74 1.76483 0.00000 0.00000 -0.00001 -0.00001 1.76482 D75 -2.51055 0.00000 0.00000 0.00003 0.00003 -2.51051 D76 -0.00004 0.00000 0.00000 0.00005 0.00005 0.00001 D77 -1.90959 0.00000 0.00000 0.00005 0.00005 -1.90953 D78 0.09860 0.00000 0.00000 0.00008 0.00008 0.09868 D79 2.69581 0.00000 0.00000 0.00006 0.00006 2.69587 D80 1.90961 0.00000 0.00000 -0.00010 -0.00010 1.90952 D81 -0.09859 0.00000 0.00000 -0.00010 -0.00010 -0.09870 D82 -2.69576 0.00000 0.00000 -0.00012 -0.00012 -2.69589 D83 0.15779 0.00000 0.00000 0.00015 0.00015 0.15794 D84 -1.92782 0.00000 0.00000 0.00016 0.00016 -1.92766 D85 2.24124 0.00000 0.00000 0.00015 0.00015 2.24139 D86 -0.15779 0.00000 0.00000 -0.00014 -0.00014 -0.15793 D87 1.92781 0.00000 0.00000 -0.00015 -0.00015 1.92767 D88 -2.24125 0.00000 0.00000 -0.00013 -0.00013 -2.24138 D89 0.48081 0.00000 0.00000 -0.00005 -0.00005 0.48076 D90 1.57743 0.00000 0.00000 0.00005 0.00005 1.57748 D91 -1.57743 0.00000 0.00000 -0.00004 -0.00004 -1.57747 D92 -0.48081 0.00000 0.00000 0.00006 0.00006 -0.48075 D93 2.59329 0.00000 0.00000 -0.00005 -0.00005 2.59324 D94 -2.59328 0.00000 0.00000 0.00005 0.00005 -2.59323 D95 1.27087 0.00000 0.00000 0.00023 0.00023 1.27109 D96 -0.45082 0.00000 0.00000 0.00005 0.00005 -0.45077 D97 -1.27117 0.00000 0.00000 0.00012 0.00012 -1.27105 D98 0.45069 0.00000 0.00000 0.00010 0.00010 0.45079 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000339 0.001800 YES RMS Displacement 0.000074 0.001200 YES Predicted change in Energy=-1.442937D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5149 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3869 -DE/DX = 0.0 ! ! R3 R(1,7) 2.3118 -DE/DX = 0.0 ! ! R4 R(1,15) 1.0884 -DE/DX = 0.0 ! ! R5 R(2,4) 1.5577 -DE/DX = 0.0 ! ! R6 R(2,22) 1.098 -DE/DX = 0.0 ! ! R7 R(2,23) 1.0948 -DE/DX = 0.0 ! ! R8 R(3,5) 1.4069 -DE/DX = 0.0 ! ! R9 R(3,13) 1.0875 -DE/DX = 0.0 ! ! R10 R(4,6) 1.5149 -DE/DX = 0.0 ! ! R11 R(4,20) 1.098 -DE/DX = 0.0 ! ! R12 R(4,21) 1.0948 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3869 -DE/DX = 0.0 ! ! R14 R(5,12) 1.0875 -DE/DX = 0.0 ! ! R15 R(6,8) 2.3116 -DE/DX = 0.0 ! ! R16 R(6,14) 1.0884 -DE/DX = 0.0 ! ! R17 R(7,8) 1.3897 -DE/DX = 0.0 ! ! R18 R(7,10) 1.3929 -DE/DX = 0.0 ! ! R19 R(7,16) 1.0768 -DE/DX = 0.0 ! ! R20 R(8,9) 1.3929 -DE/DX = 0.0 ! ! R21 R(8,17) 1.0768 -DE/DX = 0.0 ! ! R22 R(9,11) 1.4248 -DE/DX = 0.0 ! ! R23 R(10,11) 1.4248 -DE/DX = 0.0 ! ! R24 R(11,18) 1.099 -DE/DX = 0.0 ! ! R25 R(11,19) 1.0982 -DE/DX = 0.0 ! ! R26 R(18,21) 2.3448 -DE/DX = 0.0 ! ! R27 R(18,23) 2.3446 -DE/DX = 0.0 ! ! A1 A(2,1,3) 120.2114 -DE/DX = 0.0 ! ! A2 A(2,1,7) 93.7167 -DE/DX = 0.0 ! ! A3 A(2,1,15) 115.5607 -DE/DX = 0.0 ! ! A4 A(3,1,7) 99.0547 -DE/DX = 0.0 ! ! A5 A(3,1,15) 119.1838 -DE/DX = 0.0 ! ! A6 A(7,1,15) 99.6853 -DE/DX = 0.0 ! ! A7 A(1,2,4) 112.7237 -DE/DX = 0.0 ! ! A8 A(1,2,22) 107.6458 -DE/DX = 0.0 ! ! A9 A(1,2,23) 109.462 -DE/DX = 0.0 ! ! A10 A(4,2,22) 109.3048 -DE/DX = 0.0 ! ! A11 A(4,2,23) 111.6995 -DE/DX = 0.0 ! ! A12 A(22,2,23) 105.6846 -DE/DX = 0.0 ! ! A13 A(1,3,5) 118.4442 -DE/DX = 0.0 ! ! A14 A(1,3,13) 120.2745 -DE/DX = 0.0 ! ! A15 A(5,3,13) 119.8176 -DE/DX = 0.0 ! ! A16 A(2,4,6) 112.7245 -DE/DX = 0.0 ! ! A17 A(2,4,20) 109.3044 -DE/DX = 0.0 ! ! A18 A(2,4,21) 111.6989 -DE/DX = 0.0 ! ! A19 A(6,4,20) 107.6428 -DE/DX = 0.0 ! ! A20 A(6,4,21) 109.4646 -DE/DX = 0.0 ! ! A21 A(20,4,21) 105.6851 -DE/DX = 0.0 ! ! A22 A(3,5,6) 118.4435 -DE/DX = 0.0 ! ! A23 A(3,5,12) 119.8175 -DE/DX = 0.0 ! ! A24 A(6,5,12) 120.275 -DE/DX = 0.0 ! ! A25 A(4,6,5) 120.2085 -DE/DX = 0.0 ! ! A26 A(4,6,8) 93.724 -DE/DX = 0.0 ! ! A27 A(4,6,14) 115.5604 -DE/DX = 0.0 ! ! A28 A(5,6,8) 99.057 -DE/DX = 0.0 ! ! A29 A(5,6,14) 119.1845 -DE/DX = 0.0 ! ! A30 A(8,6,14) 99.6811 -DE/DX = 0.0 ! ! A31 A(1,7,8) 106.8258 -DE/DX = 0.0 ! ! A32 A(1,7,10) 106.794 -DE/DX = 0.0 ! ! A33 A(1,7,16) 88.4723 -DE/DX = 0.0 ! ! A34 A(8,7,10) 108.984 -DE/DX = 0.0 ! ! A35 A(8,7,16) 126.974 -DE/DX = 0.0 ! ! A36 A(10,7,16) 114.4757 -DE/DX = 0.0 ! ! A37 A(6,8,7) 106.8275 -DE/DX = 0.0 ! ! A38 A(6,8,9) 106.7922 -DE/DX = 0.0 ! ! A39 A(6,8,17) 88.4741 -DE/DX = 0.0 ! ! A40 A(7,8,9) 108.9845 -DE/DX = 0.0 ! ! A41 A(7,8,17) 126.9725 -DE/DX = 0.0 ! ! A42 A(9,8,17) 114.4753 -DE/DX = 0.0 ! ! A43 A(8,9,11) 106.9126 -DE/DX = 0.0 ! ! A44 A(7,10,11) 106.9128 -DE/DX = 0.0 ! ! A45 A(9,11,10) 107.3517 -DE/DX = 0.0 ! ! A46 A(9,11,18) 109.9004 -DE/DX = 0.0 ! ! A47 A(9,11,19) 109.8305 -DE/DX = 0.0 ! ! A48 A(10,11,18) 109.9004 -DE/DX = 0.0 ! ! A49 A(10,11,19) 109.8303 -DE/DX = 0.0 ! ! A50 A(18,11,19) 109.9877 -DE/DX = 0.0 ! ! A51 A(11,18,21) 104.4263 -DE/DX = 0.0 ! ! A52 A(11,18,23) 104.4204 -DE/DX = 0.0 ! ! A53 A(21,18,23) 60.6384 -DE/DX = 0.0 ! ! A54 A(4,21,18) 123.4667 -DE/DX = 0.0 ! ! A55 A(2,23,18) 123.4757 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) -32.7058 -DE/DX = 0.0 ! ! D2 D(3,1,2,22) 87.9133 -DE/DX = 0.0 ! ! D3 D(3,1,2,23) -157.6751 -DE/DX = 0.0 ! ! D4 D(7,1,2,4) 70.0221 -DE/DX = 0.0 ! ! D5 D(7,1,2,22) -169.3587 -DE/DX = 0.0 ! ! D6 D(7,1,2,23) -54.9471 -DE/DX = 0.0 ! ! D7 D(15,1,2,4) 172.6109 -DE/DX = 0.0 ! ! D8 D(15,1,2,22) -66.77 -DE/DX = 0.0 ! ! D9 D(15,1,2,23) 47.6416 -DE/DX = 0.0 ! ! D10 D(2,1,3,5) 34.5343 -DE/DX = 0.0 ! ! D11 D(2,1,3,13) -159.2913 -DE/DX = 0.0 ! ! D12 D(7,1,3,5) -65.1811 -DE/DX = 0.0 ! ! D13 D(7,1,3,13) 100.9934 -DE/DX = 0.0 ! ! D14 D(15,1,3,5) -171.6883 -DE/DX = 0.0 ! ! D15 D(15,1,3,13) -5.5138 -DE/DX = 0.0 ! ! D16 D(2,1,7,8) -64.9086 -DE/DX = 0.0 ! ! D17 D(2,1,7,10) 51.5955 -DE/DX = 0.0 ! ! D18 D(2,1,7,16) 166.7379 -DE/DX = 0.0 ! ! D19 D(3,1,7,8) 56.4885 -DE/DX = 0.0 ! ! D20 D(3,1,7,10) 172.9926 -DE/DX = 0.0 ! ! D21 D(3,1,7,16) -71.865 -DE/DX = 0.0 ! ! D22 D(15,1,7,8) 178.3659 -DE/DX = 0.0 ! ! D23 D(15,1,7,10) -65.13 -DE/DX = 0.0 ! ! D24 D(15,1,7,16) 50.0124 -DE/DX = 0.0 ! ! D25 D(1,2,4,6) -0.0101 -DE/DX = 0.0 ! ! D26 D(1,2,4,20) 119.6509 -DE/DX = 0.0 ! ! D27 D(1,2,4,21) -123.7536 -DE/DX = 0.0 ! ! D28 D(22,2,4,6) -119.6746 -DE/DX = 0.0 ! ! D29 D(22,2,4,20) -0.0136 -DE/DX = 0.0 ! ! D30 D(22,2,4,21) 116.5819 -DE/DX = 0.0 ! ! D31 D(23,2,4,6) 123.7299 -DE/DX = 0.0 ! ! D32 D(23,2,4,20) -116.6091 -DE/DX = 0.0 ! ! D33 D(23,2,4,21) -0.0136 -DE/DX = 0.0 ! ! D34 D(1,2,23,18) 101.6945 -DE/DX = 0.0 ! ! D35 D(4,2,23,18) -23.8662 -DE/DX = 0.0 ! ! D36 D(22,2,23,18) -142.6371 -DE/DX = 0.0 ! ! D37 D(1,3,5,6) -0.0006 -DE/DX = 0.0 ! ! D38 D(1,3,5,12) 166.2381 -DE/DX = 0.0 ! ! D39 D(13,3,5,6) -166.2399 -DE/DX = 0.0 ! ! D40 D(13,3,5,12) -0.0012 -DE/DX = 0.0 ! ! D41 D(2,4,6,5) 32.7217 -DE/DX = 0.0 ! ! D42 D(2,4,6,8) -70.0128 -DE/DX = 0.0 ! ! D43 D(2,4,6,14) -172.6004 -DE/DX = 0.0 ! ! D44 D(20,4,6,5) -87.8954 -DE/DX = 0.0 ! ! D45 D(20,4,6,8) 169.3701 -DE/DX = 0.0 ! ! D46 D(20,4,6,14) 66.7824 -DE/DX = 0.0 ! ! D47 D(21,4,6,5) 157.6927 -DE/DX = 0.0 ! ! D48 D(21,4,6,8) 54.9581 -DE/DX = 0.0 ! ! D49 D(21,4,6,14) -47.6295 -DE/DX = 0.0 ! ! D50 D(2,4,21,18) 23.8838 -DE/DX = 0.0 ! ! D51 D(6,4,21,18) -101.6793 -DE/DX = 0.0 ! ! D52 D(20,4,21,18) 142.6542 -DE/DX = 0.0 ! ! D53 D(3,5,6,4) -34.5383 -DE/DX = 0.0 ! ! D54 D(3,5,6,8) 65.1863 -DE/DX = 0.0 ! ! D55 D(3,5,6,14) 171.6902 -DE/DX = 0.0 ! ! D56 D(12,5,6,4) 159.2879 -DE/DX = 0.0 ! ! D57 D(12,5,6,8) -100.9875 -DE/DX = 0.0 ! ! D58 D(12,5,6,14) 5.5164 -DE/DX = 0.0 ! ! D59 D(4,6,8,7) 64.9051 -DE/DX = 0.0 ! ! D60 D(4,6,8,9) -51.5996 -DE/DX = 0.0 ! ! D61 D(4,6,8,17) -166.742 -DE/DX = 0.0 ! ! D62 D(5,6,8,7) -56.4912 -DE/DX = 0.0 ! ! D63 D(5,6,8,9) -172.9959 -DE/DX = 0.0 ! ! D64 D(5,6,8,17) 71.8617 -DE/DX = 0.0 ! ! D65 D(14,6,8,7) -178.3688 -DE/DX = 0.0 ! ! D66 D(14,6,8,9) 65.1265 -DE/DX = 0.0 ! ! D67 D(14,6,8,17) -50.0159 -DE/DX = 0.0 ! ! D68 D(1,7,8,6) 0.0008 -DE/DX = 0.0 ! ! D69 D(1,7,8,9) 115.0398 -DE/DX = 0.0 ! ! D70 D(1,7,8,17) -101.1188 -DE/DX = 0.0 ! ! D71 D(10,7,8,6) -115.0392 -DE/DX = 0.0 ! ! D72 D(10,7,8,9) -0.0001 -DE/DX = 0.0 ! ! D73 D(10,7,8,17) 143.8412 -DE/DX = 0.0 ! ! D74 D(16,7,8,6) 101.1172 -DE/DX = 0.0 ! ! D75 D(16,7,8,9) -143.8438 -DE/DX = 0.0 ! ! D76 D(16,7,8,17) -0.0024 -DE/DX = 0.0 ! ! D77 D(1,7,10,11) -109.4113 -DE/DX = 0.0 ! ! D78 D(8,7,10,11) 5.6492 -DE/DX = 0.0 ! ! D79 D(16,7,10,11) 154.4585 -DE/DX = 0.0 ! ! D80 D(6,8,9,11) 109.4128 -DE/DX = 0.0 ! ! D81 D(7,8,9,11) -5.649 -DE/DX = 0.0 ! ! D82 D(17,8,9,11) -154.4559 -DE/DX = 0.0 ! ! D83 D(8,9,11,10) 9.0408 -DE/DX = 0.0 ! ! D84 D(8,9,11,18) -110.4558 -DE/DX = 0.0 ! ! D85 D(8,9,11,19) 128.4137 -DE/DX = 0.0 ! ! D86 D(7,10,11,9) -9.0409 -DE/DX = 0.0 ! ! D87 D(7,10,11,18) 110.4557 -DE/DX = 0.0 ! ! D88 D(7,10,11,19) -128.414 -DE/DX = 0.0 ! ! D89 D(9,11,18,21) 27.5484 -DE/DX = 0.0 ! ! D90 D(9,11,18,23) 90.38 -DE/DX = 0.0 ! ! D91 D(10,11,18,21) -90.3799 -DE/DX = 0.0 ! ! D92 D(10,11,18,23) -27.5482 -DE/DX = 0.0 ! ! D93 D(19,11,18,21) 148.5843 -DE/DX = 0.0 ! ! D94 D(19,11,18,23) -148.584 -DE/DX = 0.0 ! ! D95 D(11,18,21,4) 72.8153 -DE/DX = 0.0 ! ! D96 D(23,18,21,4) -25.8302 -DE/DX = 0.0 ! ! D97 D(11,18,23,2) -72.8326 -DE/DX = 0.0 ! ! D98 D(21,18,23,2) 25.8227 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.488516 -0.103584 0.013936 2 6 0 -0.041430 0.482316 1.337440 3 6 0 -1.432856 0.556549 -0.758096 4 6 0 -0.041666 2.040009 1.336668 5 6 0 -1.432946 1.963429 -0.758838 6 6 0 -0.488694 2.624481 0.012510 7 6 0 1.423788 0.565263 -1.099668 8 6 0 1.423620 1.954951 -1.100367 9 8 0 2.505699 2.408580 -0.349752 10 8 0 2.505981 0.112666 -0.348598 11 6 0 3.113955 1.260995 0.236093 12 1 0 -2.000582 2.503747 -1.512840 13 1 0 -2.000440 0.015363 -1.511515 14 1 0 -0.387282 3.703976 -0.082487 15 1 0 -0.386965 -1.183162 -0.079963 16 1 0 1.142527 -0.082834 -1.912316 17 1 0 1.142230 2.602139 -1.913695 18 1 0 2.945267 1.261522 1.322086 19 1 0 4.191367 1.261020 0.023570 20 1 0 -0.730834 2.403257 2.110360 21 1 0 0.940461 2.445083 1.601276 22 1 0 -0.730302 0.119620 2.111653 23 1 0 0.940877 0.077791 1.602214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514870 0.000000 3 C 1.386934 2.516516 0.000000 4 C 2.558181 1.557694 2.919606 0.000000 5 C 2.400348 2.919657 1.406881 2.516480 0.000000 6 C 2.728066 2.558195 2.400338 1.514872 1.386931 7 C 2.311791 2.844862 2.877006 3.202837 3.198744 8 C 3.022499 3.202800 3.198771 2.844896 2.876922 9 O 3.925374 3.611783 4.371382 3.077162 3.984776 10 O 3.024105 3.077121 3.984867 3.611825 4.371358 11 C 3.858656 3.431583 4.707244 3.431628 4.707187 12 H 3.378693 4.006066 2.164147 3.488854 1.087508 13 H 2.151060 3.488884 1.087508 4.006012 2.164147 14 H 3.810126 3.537641 3.384667 2.214099 2.140179 15 H 1.088402 2.214101 2.140174 3.537642 3.384669 16 H 2.524120 3.504578 2.893724 4.057669 3.485795 17 H 3.700815 4.057657 3.485817 3.504634 2.893644 18 H 3.919903 3.086707 4.898174 3.086750 4.898129 19 H 4.874786 4.499912 5.721815 4.499958 5.721751 20 H 3.276883 2.182360 3.482988 1.097953 2.986420 21 H 3.325256 2.210469 3.842633 1.094840 3.381595 22 H 2.123370 1.097952 2.986628 2.182365 3.483254 23 H 2.144455 1.094839 3.381550 2.210476 3.842555 6 7 8 9 10 6 C 0.000000 7 C 3.022401 0.000000 8 C 2.311647 1.389688 0.000000 9 O 3.023944 2.265109 1.392874 0.000000 10 O 3.925264 1.392872 2.265100 2.295914 0.000000 11 C 3.858519 2.263838 2.263831 1.424829 1.424836 12 H 2.151064 3.956607 3.492344 4.654933 5.232767 13 H 3.378687 3.492470 3.956669 5.232826 4.655070 14 H 1.088401 3.763794 2.715609 3.181009 4.619448 15 H 3.810125 2.715809 3.763933 4.619621 3.181269 16 H 3.700729 1.076818 2.211525 3.241449 2.083853 17 H 2.524020 2.211510 1.076817 2.083850 3.241423 18 H 3.919788 2.943564 2.943558 2.074609 2.074616 19 H 4.874641 3.066795 3.066790 2.073099 2.073102 20 H 2.123334 4.280759 3.892482 4.065381 4.665861 21 H 2.144492 3.326022 2.787928 2.501562 3.419508 22 H 3.277058 3.892465 4.280758 4.665786 4.065269 23 H 3.325126 2.787651 3.325765 3.419271 2.501287 11 12 13 14 15 11 C 0.000000 12 H 5.546322 0.000000 13 H 5.546419 2.488385 0.000000 14 H 4.281157 2.467630 4.272033 0.000000 15 H 4.281383 4.272025 2.467611 4.887139 0.000000 16 H 3.210618 4.090125 3.169941 4.475324 2.628229 17 H 3.210600 3.169800 4.090175 2.628074 4.475435 18 H 1.099017 5.834497 5.834572 4.363976 4.364172 19 H 1.098172 6.499628 6.499740 5.190694 5.190941 20 H 4.427194 3.840565 4.520167 2.572640 4.216416 21 H 2.826635 4.283794 4.923606 2.486517 4.213405 22 H 4.427051 4.520468 3.840764 4.216577 2.572606 23 H 2.826399 4.923516 4.283754 4.213246 2.486541 16 17 18 19 20 16 H 0.000000 17 H 2.684974 0.000000 18 H 3.939356 3.939350 0.000000 19 H 3.853443 3.853418 1.799697 0.000000 20 H 5.086458 4.443078 3.929205 5.466942 0.000000 21 H 4.333189 3.524258 2.344784 3.802572 1.747611 22 H 4.443063 5.086522 3.929016 5.466783 2.283637 23 H 3.523973 4.332954 2.344626 3.802346 2.908715 21 22 23 21 H 0.000000 22 H 2.908558 0.000000 23 H 2.367292 1.747603 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 1.191488 1.364039 0.078577 2 6 0 0.787221 0.778961 1.416143 3 6 0 2.110389 0.703340 -0.723099 4 6 0 0.787265 -0.778733 1.416271 5 6 0 2.110305 -0.703540 -0.723024 6 6 0 1.191329 -1.364027 0.078736 7 6 0 -0.755779 0.694787 -0.972435 8 6 0 -0.755782 -0.694901 -0.972330 9 8 0 -1.813160 -1.147959 -0.186971 10 8 0 -1.813160 1.147955 -0.187147 11 6 0 -2.402099 0.000040 0.417501 12 1 0 2.653291 -1.244366 -1.494612 13 1 0 2.653457 1.244019 -1.494732 14 1 0 1.086792 -2.443564 -0.012315 15 1 0 1.087080 2.443575 -0.012629 16 1 0 -0.500783 1.342379 -1.794103 17 1 0 -0.500817 -1.342595 -1.793926 18 1 0 -2.198503 0.000121 1.497495 19 1 0 -3.485800 0.000028 0.239807 20 1 0 1.500968 -1.141619 2.167564 21 1 0 -0.185868 -1.183530 1.712625 22 1 0 1.500722 1.142019 2.167544 23 1 0 -0.186000 1.183762 1.712197 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9116117 1.0147259 0.9502880 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17741 -19.17740 -10.29325 -10.23913 -10.23855 Alpha occ. eigenvalues -- -10.18675 -10.18673 -10.18061 -10.18043 -10.16952 Alpha occ. eigenvalues -- -10.16901 -1.10743 -1.01346 -0.82960 -0.76603 Alpha occ. eigenvalues -- -0.73396 -0.72892 -0.64385 -0.61433 -0.60390 Alpha occ. eigenvalues -- -0.58460 -0.53190 -0.51124 -0.49364 -0.46948 Alpha occ. eigenvalues -- -0.44622 -0.44318 -0.44091 -0.40589 -0.39729 Alpha occ. eigenvalues -- -0.38930 -0.38389 -0.37336 -0.35540 -0.34900 Alpha occ. eigenvalues -- -0.32827 -0.31907 -0.31685 -0.28639 -0.19840 Alpha occ. eigenvalues -- -0.18616 Alpha virt. eigenvalues -- -0.00762 0.00954 0.08359 0.11235 0.11804 Alpha virt. eigenvalues -- 0.12095 0.12311 0.13534 0.14372 0.14546 Alpha virt. eigenvalues -- 0.16316 0.17130 0.17726 0.19269 0.19699 Alpha virt. eigenvalues -- 0.20331 0.22862 0.23590 0.24204 0.24832 Alpha virt. eigenvalues -- 0.30317 0.31164 0.32471 0.36850 0.42941 Alpha virt. eigenvalues -- 0.47106 0.47508 0.48508 0.50603 0.52006 Alpha virt. eigenvalues -- 0.54454 0.54458 0.54649 0.56783 0.57683 Alpha virt. eigenvalues -- 0.60393 0.60773 0.61228 0.63136 0.66182 Alpha virt. eigenvalues -- 0.67516 0.70392 0.71606 0.73550 0.74798 Alpha virt. eigenvalues -- 0.76530 0.78405 0.78729 0.79539 0.81923 Alpha virt. eigenvalues -- 0.83519 0.83625 0.84762 0.86002 0.86366 Alpha virt. eigenvalues -- 0.86784 0.87210 0.87919 0.90080 0.91502 Alpha virt. eigenvalues -- 0.92342 0.94175 0.99477 1.00113 1.01423 Alpha virt. eigenvalues -- 1.01443 1.07572 1.08804 1.09965 1.13572 Alpha virt. eigenvalues -- 1.13782 1.17554 1.19387 1.23493 1.25414 Alpha virt. eigenvalues -- 1.32782 1.33256 1.35519 1.37545 1.37718 Alpha virt. eigenvalues -- 1.39083 1.42798 1.45749 1.46390 1.53863 Alpha virt. eigenvalues -- 1.58275 1.62007 1.66130 1.68205 1.70186 Alpha virt. eigenvalues -- 1.71892 1.72681 1.75094 1.82024 1.84668 Alpha virt. eigenvalues -- 1.85738 1.85856 1.86686 1.89240 1.90824 Alpha virt. eigenvalues -- 1.93106 1.93643 1.93852 1.94832 1.94979 Alpha virt. eigenvalues -- 1.97465 2.01521 2.01644 2.04340 2.05465 Alpha virt. eigenvalues -- 2.05647 2.07353 2.09077 2.13135 2.14940 Alpha virt. eigenvalues -- 2.21399 2.25845 2.26458 2.27528 2.29605 Alpha virt. eigenvalues -- 2.30063 2.32923 2.33014 2.35663 2.37028 Alpha virt. eigenvalues -- 2.39162 2.42145 2.43429 2.44435 2.44811 Alpha virt. eigenvalues -- 2.45639 2.48158 2.48246 2.50093 2.53533 Alpha virt. eigenvalues -- 2.54171 2.55562 2.58450 2.59446 2.60119 Alpha virt. eigenvalues -- 2.60715 2.63136 2.63888 2.70086 2.72591 Alpha virt. eigenvalues -- 2.73447 2.75380 2.77409 2.77855 2.81132 Alpha virt. eigenvalues -- 2.82602 2.85034 2.85782 2.89834 2.93318 Alpha virt. eigenvalues -- 2.95612 2.97257 3.04670 3.07409 3.11397 Alpha virt. eigenvalues -- 3.24275 3.24910 3.26567 3.26794 3.27986 Alpha virt. eigenvalues -- 3.32657 3.36976 3.40039 3.43032 3.47482 Alpha virt. eigenvalues -- 3.55595 3.63655 3.75671 4.05929 4.18898 Alpha virt. eigenvalues -- 4.21725 4.35459 4.41708 4.49210 4.52876 Alpha virt. eigenvalues -- 4.57796 4.65497 4.82765 5.03833 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.971097 0.372361 0.546181 -0.034998 -0.048942 -0.023910 2 C 0.372361 4.950588 -0.028128 0.338144 -0.029567 -0.034994 3 C 0.546181 -0.028128 4.861617 -0.029565 0.511650 -0.048942 4 C -0.034998 0.338144 -0.029565 4.950580 -0.028126 0.372358 5 C -0.048942 -0.029567 0.511650 -0.028126 4.861660 0.546159 6 C -0.023910 -0.034994 -0.048942 0.372358 0.546159 4.971124 7 C 0.112282 -0.004403 -0.017734 -0.014405 -0.022323 -0.007048 8 C -0.007048 -0.014402 -0.022317 -0.004409 -0.017747 0.112295 9 O -0.000381 0.000395 0.000486 -0.005143 0.000583 -0.010669 10 O -0.010665 -0.005149 0.000582 0.000396 0.000486 -0.000381 11 C 0.000223 -0.000352 -0.000122 -0.000351 -0.000122 0.000223 12 H 0.005961 -0.000095 -0.050024 0.005509 0.376961 -0.050186 13 H -0.050185 0.005509 0.376960 -0.000095 -0.050026 0.005962 14 H 0.000126 0.005246 0.007435 -0.049689 -0.041026 0.372416 15 H 0.372415 -0.049690 -0.041025 0.005247 0.007435 0.000126 16 H -0.018271 0.000394 -0.004305 0.000296 0.002088 0.001023 17 H 0.001023 0.000295 0.002088 0.000395 -0.004306 -0.018277 18 H 0.000702 0.000442 -0.000063 0.000441 -0.000063 0.000702 19 H -0.000072 0.000060 0.000006 0.000060 0.000006 -0.000072 20 H 0.002436 -0.033940 0.001737 0.385657 -0.006032 -0.039896 21 H 0.001532 -0.028222 0.001087 0.362162 0.003713 -0.033728 22 H -0.039890 0.385656 -0.006028 -0.033941 0.001736 0.002438 23 H -0.033735 0.362157 0.003712 -0.028221 0.001088 0.001530 7 8 9 10 11 12 1 C 0.112282 -0.007048 -0.000381 -0.010665 0.000223 0.005961 2 C -0.004403 -0.014402 0.000395 -0.005149 -0.000352 -0.000095 3 C -0.017734 -0.022317 0.000486 0.000582 -0.000122 -0.050024 4 C -0.014405 -0.004409 -0.005143 0.000396 -0.000351 0.005509 5 C -0.022323 -0.017747 0.000583 0.000486 -0.000122 0.376961 6 C -0.007048 0.112295 -0.010669 -0.000381 0.000223 -0.050186 7 C 4.864820 0.487559 -0.039772 0.227817 -0.056680 -0.000046 8 C 0.487559 4.864821 0.227814 -0.039773 -0.056681 0.000521 9 O -0.039772 0.227814 8.207632 -0.042331 0.255534 -0.000015 10 O 0.227817 -0.039773 -0.042331 8.207621 0.255532 0.000001 11 C -0.056680 -0.056681 0.255534 0.255532 4.546171 0.000000 12 H -0.000046 0.000521 -0.000015 0.000001 0.000000 0.655786 13 H 0.000522 -0.000046 0.000001 -0.000015 0.000000 -0.007978 14 H 0.001180 -0.008887 0.000538 -0.000013 -0.000030 -0.008626 15 H -0.008883 0.001179 -0.000013 0.000538 -0.000030 -0.000152 16 H 0.393092 -0.041982 0.002530 -0.035463 0.005403 0.000019 17 H -0.041982 0.393094 -0.035464 0.002530 0.005403 0.000358 18 H 0.004751 0.004751 -0.050684 -0.050683 0.371230 0.000000 19 H 0.003812 0.003812 -0.035062 -0.035062 0.376638 0.000000 20 H 0.000382 0.001980 0.000032 -0.000028 -0.000020 -0.000043 21 H 0.000517 -0.010782 0.013106 0.000136 -0.000768 -0.000209 22 H 0.001980 0.000382 -0.000028 0.000032 -0.000020 -0.000001 23 H -0.010792 0.000517 0.000136 0.013115 -0.000769 0.000018 13 14 15 16 17 18 1 C -0.050185 0.000126 0.372415 -0.018271 0.001023 0.000702 2 C 0.005509 0.005246 -0.049690 0.000394 0.000295 0.000442 3 C 0.376960 0.007435 -0.041025 -0.004305 0.002088 -0.000063 4 C -0.000095 -0.049689 0.005247 0.000296 0.000395 0.000441 5 C -0.050026 -0.041026 0.007435 0.002088 -0.004306 -0.000063 6 C 0.005962 0.372416 0.000126 0.001023 -0.018277 0.000702 7 C 0.000522 0.001180 -0.008883 0.393092 -0.041982 0.004751 8 C -0.000046 -0.008887 0.001179 -0.041982 0.393094 0.004751 9 O 0.000001 0.000538 -0.000013 0.002530 -0.035464 -0.050684 10 O -0.000015 -0.000013 0.000538 -0.035463 0.002530 -0.050683 11 C 0.000000 -0.000030 -0.000030 0.005403 0.005403 0.371230 12 H -0.007978 -0.008626 -0.000152 0.000019 0.000358 0.000000 13 H 0.655786 -0.000152 -0.008626 0.000358 0.000019 0.000000 14 H -0.000152 0.644883 -0.000005 -0.000035 -0.000750 0.000012 15 H -0.008626 -0.000005 0.644884 -0.000749 -0.000035 0.000012 16 H 0.000358 -0.000035 -0.000749 0.570499 -0.000318 -0.000396 17 H 0.000019 -0.000750 -0.000035 -0.000318 0.570505 -0.000396 18 H 0.000000 0.000012 0.000012 -0.000396 -0.000396 0.698687 19 H 0.000000 0.000000 0.000000 0.000072 0.000072 -0.074250 20 H -0.000001 -0.000942 -0.000120 0.000004 -0.000067 0.000089 21 H 0.000018 -0.001264 -0.000161 -0.000050 0.000552 -0.002379 22 H -0.000043 -0.000120 -0.000943 -0.000067 0.000004 0.000089 23 H -0.000209 -0.000161 -0.001262 0.000553 -0.000050 -0.002382 19 20 21 22 23 1 C -0.000072 0.002436 0.001532 -0.039890 -0.033735 2 C 0.000060 -0.033940 -0.028222 0.385656 0.362157 3 C 0.000006 0.001737 0.001087 -0.006028 0.003712 4 C 0.000060 0.385657 0.362162 -0.033941 -0.028221 5 C 0.000006 -0.006032 0.003713 0.001736 0.001088 6 C -0.000072 -0.039896 -0.033728 0.002438 0.001530 7 C 0.003812 0.000382 0.000517 0.001980 -0.010792 8 C 0.003812 0.001980 -0.010782 0.000382 0.000517 9 O -0.035062 0.000032 0.013106 -0.000028 0.000136 10 O -0.035062 -0.000028 0.000136 0.000032 0.013115 11 C 0.376638 -0.000020 -0.000768 -0.000020 -0.000769 12 H 0.000000 -0.000043 -0.000209 -0.000001 0.000018 13 H 0.000000 -0.000001 0.000018 -0.000043 -0.000209 14 H 0.000000 -0.000942 -0.001264 -0.000120 -0.000161 15 H 0.000000 -0.000120 -0.000161 -0.000943 -0.001262 16 H 0.000072 0.000004 -0.000050 -0.000067 0.000553 17 H 0.000072 -0.000067 0.000552 0.000004 -0.000050 18 H -0.074250 0.000089 -0.002379 0.000089 -0.002382 19 H 0.650521 -0.000002 0.000254 -0.000002 0.000255 20 H -0.000002 0.636238 -0.042527 -0.014117 0.004605 21 H 0.000254 -0.042527 0.642326 0.004604 -0.013680 22 H -0.000002 -0.014117 0.004604 0.636242 -0.042529 23 H 0.000255 0.004605 -0.013680 -0.042529 0.642334 Mulliken charges: 1 1 C -0.118243 2 C -0.192307 3 C -0.065287 4 C -0.192297 5 C -0.065285 6 C -0.118251 7 C 0.125354 8 C 0.125350 9 O -0.489227 10 O -0.489225 11 C 0.299589 12 H 0.072239 13 H 0.072240 14 H 0.079863 15 H 0.079858 16 H 0.125304 17 H 0.125305 18 H 0.099389 19 H 0.108954 20 H 0.104574 21 H 0.103763 22 H 0.104567 23 H 0.103771 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.038385 2 C 0.016032 3 C 0.006953 4 C 0.016040 5 C 0.006954 6 C -0.038388 7 C 0.250658 8 C 0.250655 9 O -0.489227 10 O -0.489225 11 C 0.507933 Electronic spatial extent (au): = 1460.8421 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3013 Y= 0.0000 Z= -0.2277 Tot= 0.3777 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0161 YY= -66.3014 ZZ= -61.1335 XY= 0.0000 XZ= -2.5792 YZ= 0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5324 YY= -1.8178 ZZ= 3.3502 XY= 0.0000 XZ= -2.5792 YZ= 0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -35.3727 YYY= -0.0009 ZZZ= -4.4619 XYY= 4.5794 XXY= 0.0008 XXZ= 2.4189 XZZ= -4.3622 YZZ= 0.0002 YYZ= -4.5691 XYZ= -0.0007 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1024.7995 YYYY= -454.4620 ZZZZ= -400.8178 XXXY= -0.0007 XXXZ= -25.0774 YYYX= 0.0014 YYYZ= 0.0007 ZZZX= 1.5736 ZZZY= -0.0014 XXYY= -270.1154 XXZZ= -230.5274 YYZZ= -137.1143 XXYZ= 0.0013 YYXZ= -2.4998 ZZXY= 0.0006 N-N= 6.508668433073D+02 E-N=-2.466747945622D+03 KE= 4.958816346691D+02 1|1| IMPERIAL COLLEGE-CHWS-136|FTS|RB3LYP|6-31G(d,p)|C9H12O2|YF2715|18 -Dec-2017|0||# opt=(calcfc,ts) freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|C,-0.4885160965,-0. 1035841659,0.0139355423|C,-0.0414299946,0.4823157268,1.337440423|C,-1. 4328564018,0.556548688,-0.7580959245|C,-0.0416661936,2.0400090461,1.33 66680408|C,-1.4329460678,1.9634290658,-0.7588378661|C,-0.4886943551,2. 6244812232,0.0125099407|C,1.4237879236,0.5652634642,-1.0996678563|C,1. 4236196051,1.9549509677,-1.1003667308|O,2.5056990414,2.4085797295,-0.3 497517256|O,2.5059814159,0.1126655783,-0.3485980583|C,3.1139550105,1.2 609954762,0.2360926109|H,-2.0005822077,2.5037473384,-1.5128401377|H,-2 .0004396468,0.0153627805,-1.5115151878|H,-0.3872820326,3.7039758551,-0 .082486892|H,-0.3869651256,-1.1831622849,-0.0799632819|H,1.1425273211, -0.0828344286,-1.9123164288|H,1.1422300926,2.6021392423,-1.9136947331| H,2.9452671345,1.2615222069,1.3220864737|H,4.191366869,1.2610203494,0. 0235701508|H,-0.7308344053,2.4032565877,2.1103598039|H,0.9404605818,2. 445082787,1.6012756669|H,-0.7303020893,0.1196195202,2.1116531414|H,0.9 408767012,0.0777909861,1.6022140284||Version=EM64W-G09RevD.01|State=1- A|HF=-500.5065651|RMSD=8.086e-009|RMSF=1.749e-006|Dipole=0.115597,-0.0 000255,-0.0933666|Quadrupole=-1.0120333,-1.3514589,2.3634921,0.001213, 2.0305201,0.0020949|PG=C01 [X(C9H12O2)]||@ UPON JULIA'S CLOTHES WHENAS IN SILKS MY JULIA GOES, THEN, THEN, METHINKS, HOW SWEETLY FLOWS THAT LIQUEFACTION OF HER CLOTHES. NEXT, WHEN I CAST MINE EYES, AND SEE THAT BRAVE VIBRATION, EACH WAY FREE, O, HOW THAT GLITTERING TAKETH ME! -- ROBERT HERRICK, 1648 Job cpu time: 0 days 0 hours 29 minutes 19.0 seconds. File lengths (MBytes): RWF= 132 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 18 18:01:48 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/5=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\EXERCUSE 2\631\yf631tsexo.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.4885160965,-0.1035841659,0.0139355423 C,0,-0.0414299946,0.4823157268,1.337440423 C,0,-1.4328564018,0.556548688,-0.7580959245 C,0,-0.0416661936,2.0400090461,1.3366680408 C,0,-1.4329460678,1.9634290658,-0.7588378661 C,0,-0.4886943551,2.6244812232,0.0125099407 C,0,1.4237879236,0.5652634642,-1.0996678563 C,0,1.4236196051,1.9549509677,-1.1003667308 O,0,2.5056990414,2.4085797295,-0.3497517256 O,0,2.5059814159,0.1126655783,-0.3485980583 C,0,3.1139550105,1.2609954762,0.2360926109 H,0,-2.0005822077,2.5037473384,-1.5128401377 H,0,-2.0004396468,0.0153627805,-1.5115151878 H,0,-0.3872820326,3.7039758551,-0.082486892 H,0,-0.3869651256,-1.1831622849,-0.0799632819 H,0,1.1425273211,-0.0828344286,-1.9123164288 H,0,1.1422300926,2.6021392423,-1.9136947331 H,0,2.9452671345,1.2615222069,1.3220864737 H,0,4.191366869,1.2610203494,0.0235701508 H,0,-0.7308344053,2.4032565877,2.1103598039 H,0,0.9404605818,2.445082787,1.6012756669 H,0,-0.7303020893,0.1196195202,2.1116531414 H,0,0.9408767012,0.0777909861,1.6022140284 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5149 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3869 calculate D2E/DX2 analytically ! ! R3 R(1,7) 2.3118 calculate D2E/DX2 analytically ! ! R4 R(1,15) 1.0884 calculate D2E/DX2 analytically ! ! R5 R(2,4) 1.5577 calculate D2E/DX2 analytically ! ! R6 R(2,22) 1.098 calculate D2E/DX2 analytically ! ! R7 R(2,23) 1.0948 calculate D2E/DX2 analytically ! ! R8 R(3,5) 1.4069 calculate D2E/DX2 analytically ! ! R9 R(3,13) 1.0875 calculate D2E/DX2 analytically ! ! R10 R(4,6) 1.5149 calculate D2E/DX2 analytically ! ! R11 R(4,20) 1.098 calculate D2E/DX2 analytically ! ! R12 R(4,21) 1.0948 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3869 calculate D2E/DX2 analytically ! ! R14 R(5,12) 1.0875 calculate D2E/DX2 analytically ! ! R15 R(6,8) 2.3116 calculate D2E/DX2 analytically ! ! R16 R(6,14) 1.0884 calculate D2E/DX2 analytically ! ! R17 R(7,8) 1.3897 calculate D2E/DX2 analytically ! ! R18 R(7,10) 1.3929 calculate D2E/DX2 analytically ! ! R19 R(7,16) 1.0768 calculate D2E/DX2 analytically ! ! R20 R(8,9) 1.3929 calculate D2E/DX2 analytically ! ! R21 R(8,17) 1.0768 calculate D2E/DX2 analytically ! ! R22 R(9,11) 1.4248 calculate D2E/DX2 analytically ! ! R23 R(10,11) 1.4248 calculate D2E/DX2 analytically ! ! R24 R(11,18) 1.099 calculate D2E/DX2 analytically ! ! R25 R(11,19) 1.0982 calculate D2E/DX2 analytically ! ! R26 R(18,21) 2.3448 calculate D2E/DX2 analytically ! ! R27 R(18,23) 2.3446 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 120.2114 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 93.7167 calculate D2E/DX2 analytically ! ! A3 A(2,1,15) 115.5607 calculate D2E/DX2 analytically ! ! A4 A(3,1,7) 99.0547 calculate D2E/DX2 analytically ! ! A5 A(3,1,15) 119.1838 calculate D2E/DX2 analytically ! ! A6 A(7,1,15) 99.6853 calculate D2E/DX2 analytically ! ! A7 A(1,2,4) 112.7237 calculate D2E/DX2 analytically ! ! A8 A(1,2,22) 107.6458 calculate D2E/DX2 analytically ! ! A9 A(1,2,23) 109.462 calculate D2E/DX2 analytically ! ! A10 A(4,2,22) 109.3048 calculate D2E/DX2 analytically ! ! A11 A(4,2,23) 111.6995 calculate D2E/DX2 analytically ! ! A12 A(22,2,23) 105.6846 calculate D2E/DX2 analytically ! ! A13 A(1,3,5) 118.4442 calculate D2E/DX2 analytically ! ! A14 A(1,3,13) 120.2745 calculate D2E/DX2 analytically ! ! A15 A(5,3,13) 119.8176 calculate D2E/DX2 analytically ! ! A16 A(2,4,6) 112.7245 calculate D2E/DX2 analytically ! ! A17 A(2,4,20) 109.3044 calculate D2E/DX2 analytically ! ! A18 A(2,4,21) 111.6989 calculate D2E/DX2 analytically ! ! A19 A(6,4,20) 107.6428 calculate D2E/DX2 analytically ! ! A20 A(6,4,21) 109.4646 calculate D2E/DX2 analytically ! ! A21 A(20,4,21) 105.6851 calculate D2E/DX2 analytically ! ! A22 A(3,5,6) 118.4435 calculate D2E/DX2 analytically ! ! A23 A(3,5,12) 119.8175 calculate D2E/DX2 analytically ! ! A24 A(6,5,12) 120.275 calculate D2E/DX2 analytically ! ! A25 A(4,6,5) 120.2085 calculate D2E/DX2 analytically ! ! A26 A(4,6,8) 93.724 calculate D2E/DX2 analytically ! ! A27 A(4,6,14) 115.5604 calculate D2E/DX2 analytically ! ! A28 A(5,6,8) 99.057 calculate D2E/DX2 analytically ! ! A29 A(5,6,14) 119.1845 calculate D2E/DX2 analytically ! ! A30 A(8,6,14) 99.6811 calculate D2E/DX2 analytically ! ! A31 A(1,7,8) 106.8258 calculate D2E/DX2 analytically ! ! A32 A(1,7,10) 106.794 calculate D2E/DX2 analytically ! ! A33 A(1,7,16) 88.4723 calculate D2E/DX2 analytically ! ! A34 A(8,7,10) 108.984 calculate D2E/DX2 analytically ! ! A35 A(8,7,16) 126.974 calculate D2E/DX2 analytically ! ! A36 A(10,7,16) 114.4757 calculate D2E/DX2 analytically ! ! A37 A(6,8,7) 106.8275 calculate D2E/DX2 analytically ! ! A38 A(6,8,9) 106.7922 calculate D2E/DX2 analytically ! ! A39 A(6,8,17) 88.4741 calculate D2E/DX2 analytically ! ! A40 A(7,8,9) 108.9845 calculate D2E/DX2 analytically ! ! A41 A(7,8,17) 126.9725 calculate D2E/DX2 analytically ! ! A42 A(9,8,17) 114.4753 calculate D2E/DX2 analytically ! ! A43 A(8,9,11) 106.9126 calculate D2E/DX2 analytically ! ! A44 A(7,10,11) 106.9128 calculate D2E/DX2 analytically ! ! A45 A(9,11,10) 107.3517 calculate D2E/DX2 analytically ! ! A46 A(9,11,18) 109.9004 calculate D2E/DX2 analytically ! ! A47 A(9,11,19) 109.8305 calculate D2E/DX2 analytically ! ! A48 A(10,11,18) 109.9004 calculate D2E/DX2 analytically ! ! A49 A(10,11,19) 109.8303 calculate D2E/DX2 analytically ! ! A50 A(18,11,19) 109.9877 calculate D2E/DX2 analytically ! ! A51 A(11,18,21) 104.4263 calculate D2E/DX2 analytically ! ! A52 A(11,18,23) 104.4204 calculate D2E/DX2 analytically ! ! A53 A(21,18,23) 60.6384 calculate D2E/DX2 analytically ! ! A54 A(4,21,18) 123.4667 calculate D2E/DX2 analytically ! ! A55 A(2,23,18) 123.4757 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,4) -32.7058 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,22) 87.9133 calculate D2E/DX2 analytically ! ! D3 D(3,1,2,23) -157.6751 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,4) 70.0221 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,22) -169.3587 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,23) -54.9471 calculate D2E/DX2 analytically ! ! D7 D(15,1,2,4) 172.6109 calculate D2E/DX2 analytically ! ! D8 D(15,1,2,22) -66.77 calculate D2E/DX2 analytically ! ! D9 D(15,1,2,23) 47.6416 calculate D2E/DX2 analytically ! ! D10 D(2,1,3,5) 34.5343 calculate D2E/DX2 analytically ! ! D11 D(2,1,3,13) -159.2913 calculate D2E/DX2 analytically ! ! D12 D(7,1,3,5) -65.1811 calculate D2E/DX2 analytically ! ! D13 D(7,1,3,13) 100.9934 calculate D2E/DX2 analytically ! ! D14 D(15,1,3,5) -171.6883 calculate D2E/DX2 analytically ! ! D15 D(15,1,3,13) -5.5138 calculate D2E/DX2 analytically ! ! D16 D(2,1,7,8) -64.9086 calculate D2E/DX2 analytically ! ! D17 D(2,1,7,10) 51.5955 calculate D2E/DX2 analytically ! ! D18 D(2,1,7,16) 166.7379 calculate D2E/DX2 analytically ! ! D19 D(3,1,7,8) 56.4885 calculate D2E/DX2 analytically ! ! D20 D(3,1,7,10) 172.9926 calculate D2E/DX2 analytically ! ! D21 D(3,1,7,16) -71.865 calculate D2E/DX2 analytically ! ! D22 D(15,1,7,8) 178.3659 calculate D2E/DX2 analytically ! ! D23 D(15,1,7,10) -65.13 calculate D2E/DX2 analytically ! ! D24 D(15,1,7,16) 50.0124 calculate D2E/DX2 analytically ! ! D25 D(1,2,4,6) -0.0101 calculate D2E/DX2 analytically ! ! D26 D(1,2,4,20) 119.6509 calculate D2E/DX2 analytically ! ! D27 D(1,2,4,21) -123.7536 calculate D2E/DX2 analytically ! ! D28 D(22,2,4,6) -119.6746 calculate D2E/DX2 analytically ! ! D29 D(22,2,4,20) -0.0136 calculate D2E/DX2 analytically ! ! D30 D(22,2,4,21) 116.5819 calculate D2E/DX2 analytically ! ! D31 D(23,2,4,6) 123.7299 calculate D2E/DX2 analytically ! ! D32 D(23,2,4,20) -116.6091 calculate D2E/DX2 analytically ! ! D33 D(23,2,4,21) -0.0136 calculate D2E/DX2 analytically ! ! D34 D(1,2,23,18) 101.6945 calculate D2E/DX2 analytically ! ! D35 D(4,2,23,18) -23.8662 calculate D2E/DX2 analytically ! ! D36 D(22,2,23,18) -142.6371 calculate D2E/DX2 analytically ! ! D37 D(1,3,5,6) -0.0006 calculate D2E/DX2 analytically ! ! D38 D(1,3,5,12) 166.2381 calculate D2E/DX2 analytically ! ! D39 D(13,3,5,6) -166.2399 calculate D2E/DX2 analytically ! ! D40 D(13,3,5,12) -0.0012 calculate D2E/DX2 analytically ! ! D41 D(2,4,6,5) 32.7217 calculate D2E/DX2 analytically ! ! D42 D(2,4,6,8) -70.0128 calculate D2E/DX2 analytically ! ! D43 D(2,4,6,14) -172.6004 calculate D2E/DX2 analytically ! ! D44 D(20,4,6,5) -87.8954 calculate D2E/DX2 analytically ! ! D45 D(20,4,6,8) 169.3701 calculate D2E/DX2 analytically ! ! D46 D(20,4,6,14) 66.7824 calculate D2E/DX2 analytically ! ! D47 D(21,4,6,5) 157.6927 calculate D2E/DX2 analytically ! ! D48 D(21,4,6,8) 54.9581 calculate D2E/DX2 analytically ! ! D49 D(21,4,6,14) -47.6295 calculate D2E/DX2 analytically ! ! D50 D(2,4,21,18) 23.8838 calculate D2E/DX2 analytically ! ! D51 D(6,4,21,18) -101.6793 calculate D2E/DX2 analytically ! ! D52 D(20,4,21,18) 142.6542 calculate D2E/DX2 analytically ! ! D53 D(3,5,6,4) -34.5383 calculate D2E/DX2 analytically ! ! D54 D(3,5,6,8) 65.1863 calculate D2E/DX2 analytically ! ! D55 D(3,5,6,14) 171.6902 calculate D2E/DX2 analytically ! ! D56 D(12,5,6,4) 159.2879 calculate D2E/DX2 analytically ! ! D57 D(12,5,6,8) -100.9875 calculate D2E/DX2 analytically ! ! D58 D(12,5,6,14) 5.5164 calculate D2E/DX2 analytically ! ! D59 D(4,6,8,7) 64.9051 calculate D2E/DX2 analytically ! ! D60 D(4,6,8,9) -51.5996 calculate D2E/DX2 analytically ! ! D61 D(4,6,8,17) -166.742 calculate D2E/DX2 analytically ! ! D62 D(5,6,8,7) -56.4912 calculate D2E/DX2 analytically ! ! D63 D(5,6,8,9) -172.9959 calculate D2E/DX2 analytically ! ! D64 D(5,6,8,17) 71.8617 calculate D2E/DX2 analytically ! ! D65 D(14,6,8,7) -178.3688 calculate D2E/DX2 analytically ! ! D66 D(14,6,8,9) 65.1265 calculate D2E/DX2 analytically ! ! D67 D(14,6,8,17) -50.0159 calculate D2E/DX2 analytically ! ! D68 D(1,7,8,6) 0.0008 calculate D2E/DX2 analytically ! ! D69 D(1,7,8,9) 115.0398 calculate D2E/DX2 analytically ! ! D70 D(1,7,8,17) -101.1188 calculate D2E/DX2 analytically ! ! D71 D(10,7,8,6) -115.0392 calculate D2E/DX2 analytically ! ! D72 D(10,7,8,9) -0.0001 calculate D2E/DX2 analytically ! ! D73 D(10,7,8,17) 143.8412 calculate D2E/DX2 analytically ! ! D74 D(16,7,8,6) 101.1172 calculate D2E/DX2 analytically ! ! D75 D(16,7,8,9) -143.8438 calculate D2E/DX2 analytically ! ! D76 D(16,7,8,17) -0.0024 calculate D2E/DX2 analytically ! ! D77 D(1,7,10,11) -109.4113 calculate D2E/DX2 analytically ! ! D78 D(8,7,10,11) 5.6492 calculate D2E/DX2 analytically ! ! D79 D(16,7,10,11) 154.4585 calculate D2E/DX2 analytically ! ! D80 D(6,8,9,11) 109.4128 calculate D2E/DX2 analytically ! ! D81 D(7,8,9,11) -5.649 calculate D2E/DX2 analytically ! ! D82 D(17,8,9,11) -154.4559 calculate D2E/DX2 analytically ! ! D83 D(8,9,11,10) 9.0408 calculate D2E/DX2 analytically ! ! D84 D(8,9,11,18) -110.4558 calculate D2E/DX2 analytically ! ! D85 D(8,9,11,19) 128.4137 calculate D2E/DX2 analytically ! ! D86 D(7,10,11,9) -9.0409 calculate D2E/DX2 analytically ! ! D87 D(7,10,11,18) 110.4557 calculate D2E/DX2 analytically ! ! D88 D(7,10,11,19) -128.414 calculate D2E/DX2 analytically ! ! D89 D(9,11,18,21) 27.5484 calculate D2E/DX2 analytically ! ! D90 D(9,11,18,23) 90.38 calculate D2E/DX2 analytically ! ! D91 D(10,11,18,21) -90.3799 calculate D2E/DX2 analytically ! ! D92 D(10,11,18,23) -27.5482 calculate D2E/DX2 analytically ! ! D93 D(19,11,18,21) 148.5843 calculate D2E/DX2 analytically ! ! D94 D(19,11,18,23) -148.584 calculate D2E/DX2 analytically ! ! D95 D(11,18,21,4) 72.8153 calculate D2E/DX2 analytically ! ! D96 D(23,18,21,4) -25.8302 calculate D2E/DX2 analytically ! ! D97 D(11,18,23,2) -72.8326 calculate D2E/DX2 analytically ! ! D98 D(21,18,23,2) 25.8227 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.488516 -0.103584 0.013936 2 6 0 -0.041430 0.482316 1.337440 3 6 0 -1.432856 0.556549 -0.758096 4 6 0 -0.041666 2.040009 1.336668 5 6 0 -1.432946 1.963429 -0.758838 6 6 0 -0.488694 2.624481 0.012510 7 6 0 1.423788 0.565263 -1.099668 8 6 0 1.423620 1.954951 -1.100367 9 8 0 2.505699 2.408580 -0.349752 10 8 0 2.505981 0.112666 -0.348598 11 6 0 3.113955 1.260995 0.236093 12 1 0 -2.000582 2.503747 -1.512840 13 1 0 -2.000440 0.015363 -1.511515 14 1 0 -0.387282 3.703976 -0.082487 15 1 0 -0.386965 -1.183162 -0.079963 16 1 0 1.142527 -0.082834 -1.912316 17 1 0 1.142230 2.602139 -1.913695 18 1 0 2.945267 1.261522 1.322086 19 1 0 4.191367 1.261020 0.023570 20 1 0 -0.730834 2.403257 2.110360 21 1 0 0.940461 2.445083 1.601276 22 1 0 -0.730302 0.119620 2.111653 23 1 0 0.940877 0.077791 1.602214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514870 0.000000 3 C 1.386934 2.516516 0.000000 4 C 2.558181 1.557694 2.919606 0.000000 5 C 2.400348 2.919657 1.406881 2.516480 0.000000 6 C 2.728066 2.558195 2.400338 1.514872 1.386931 7 C 2.311791 2.844862 2.877006 3.202837 3.198744 8 C 3.022499 3.202800 3.198771 2.844896 2.876922 9 O 3.925374 3.611783 4.371382 3.077162 3.984776 10 O 3.024105 3.077121 3.984867 3.611825 4.371358 11 C 3.858656 3.431583 4.707244 3.431628 4.707187 12 H 3.378693 4.006066 2.164147 3.488854 1.087508 13 H 2.151060 3.488884 1.087508 4.006012 2.164147 14 H 3.810126 3.537641 3.384667 2.214099 2.140179 15 H 1.088402 2.214101 2.140174 3.537642 3.384669 16 H 2.524120 3.504578 2.893724 4.057669 3.485795 17 H 3.700815 4.057657 3.485817 3.504634 2.893644 18 H 3.919903 3.086707 4.898174 3.086750 4.898129 19 H 4.874786 4.499912 5.721815 4.499958 5.721751 20 H 3.276883 2.182360 3.482988 1.097953 2.986420 21 H 3.325256 2.210469 3.842633 1.094840 3.381595 22 H 2.123370 1.097952 2.986628 2.182365 3.483254 23 H 2.144455 1.094839 3.381550 2.210476 3.842555 6 7 8 9 10 6 C 0.000000 7 C 3.022401 0.000000 8 C 2.311647 1.389688 0.000000 9 O 3.023944 2.265109 1.392874 0.000000 10 O 3.925264 1.392872 2.265100 2.295914 0.000000 11 C 3.858519 2.263838 2.263831 1.424829 1.424836 12 H 2.151064 3.956607 3.492344 4.654933 5.232767 13 H 3.378687 3.492470 3.956669 5.232826 4.655070 14 H 1.088401 3.763794 2.715609 3.181009 4.619448 15 H 3.810125 2.715809 3.763933 4.619621 3.181269 16 H 3.700729 1.076818 2.211525 3.241449 2.083853 17 H 2.524020 2.211510 1.076817 2.083850 3.241423 18 H 3.919788 2.943564 2.943558 2.074609 2.074616 19 H 4.874641 3.066795 3.066790 2.073099 2.073102 20 H 2.123334 4.280759 3.892482 4.065381 4.665861 21 H 2.144492 3.326022 2.787928 2.501562 3.419508 22 H 3.277058 3.892465 4.280758 4.665786 4.065269 23 H 3.325126 2.787651 3.325765 3.419271 2.501287 11 12 13 14 15 11 C 0.000000 12 H 5.546322 0.000000 13 H 5.546419 2.488385 0.000000 14 H 4.281157 2.467630 4.272033 0.000000 15 H 4.281383 4.272025 2.467611 4.887139 0.000000 16 H 3.210618 4.090125 3.169941 4.475324 2.628229 17 H 3.210600 3.169800 4.090175 2.628074 4.475435 18 H 1.099017 5.834497 5.834572 4.363976 4.364172 19 H 1.098172 6.499628 6.499740 5.190694 5.190941 20 H 4.427194 3.840565 4.520167 2.572640 4.216416 21 H 2.826635 4.283794 4.923606 2.486517 4.213405 22 H 4.427051 4.520468 3.840764 4.216577 2.572606 23 H 2.826399 4.923516 4.283754 4.213246 2.486541 16 17 18 19 20 16 H 0.000000 17 H 2.684974 0.000000 18 H 3.939356 3.939350 0.000000 19 H 3.853443 3.853418 1.799697 0.000000 20 H 5.086458 4.443078 3.929205 5.466942 0.000000 21 H 4.333189 3.524258 2.344784 3.802572 1.747611 22 H 4.443063 5.086522 3.929016 5.466783 2.283637 23 H 3.523973 4.332954 2.344626 3.802346 2.908715 21 22 23 21 H 0.000000 22 H 2.908558 0.000000 23 H 2.367292 1.747603 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 1.191488 1.364039 0.078577 2 6 0 0.787221 0.778961 1.416143 3 6 0 2.110389 0.703340 -0.723099 4 6 0 0.787265 -0.778733 1.416271 5 6 0 2.110305 -0.703540 -0.723024 6 6 0 1.191329 -1.364027 0.078736 7 6 0 -0.755779 0.694787 -0.972435 8 6 0 -0.755782 -0.694901 -0.972330 9 8 0 -1.813160 -1.147959 -0.186971 10 8 0 -1.813160 1.147955 -0.187147 11 6 0 -2.402099 0.000040 0.417501 12 1 0 2.653291 -1.244366 -1.494612 13 1 0 2.653457 1.244019 -1.494732 14 1 0 1.086792 -2.443564 -0.012315 15 1 0 1.087080 2.443575 -0.012629 16 1 0 -0.500783 1.342379 -1.794103 17 1 0 -0.500817 -1.342595 -1.793926 18 1 0 -2.198503 0.000121 1.497495 19 1 0 -3.485800 0.000028 0.239807 20 1 0 1.500968 -1.141619 2.167564 21 1 0 -0.185868 -1.183530 1.712625 22 1 0 1.500722 1.142019 2.167544 23 1 0 -0.186000 1.183762 1.712197 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9116117 1.0147259 0.9502880 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.8668433073 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.00D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\EXERCUSE 2\631\yf631tsexo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=329173426. 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) = -500.506565050 A.U. after 1 cycles NFock= 1 Conv=0.62D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 225 NBasis= 225 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 225 NOA= 41 NOB= 41 NVA= 184 NVB= 184 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=329008707. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 1.79D+02 8.76D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 3.30D+01 1.09D+00. 69 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 2.75D-01 9.57D-02. 69 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 6.80D-04 3.91D-03. 69 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 1.05D-06 1.85D-04. 46 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 1.22D-09 5.93D-06. 7 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 1.36D-12 2.47D-07. 2 vectors produced by pass 7 Test12= 1.05D-14 1.39D-09 XBig12= 1.16D-15 7.28D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 400 with 72 vectors. Isotropic polarizability for W= 0.000000 102.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17741 -19.17740 -10.29325 -10.23913 -10.23855 Alpha occ. eigenvalues -- -10.18675 -10.18673 -10.18061 -10.18043 -10.16952 Alpha occ. eigenvalues -- -10.16901 -1.10743 -1.01346 -0.82960 -0.76603 Alpha occ. eigenvalues -- -0.73396 -0.72892 -0.64385 -0.61433 -0.60390 Alpha occ. eigenvalues -- -0.58460 -0.53190 -0.51124 -0.49364 -0.46948 Alpha occ. eigenvalues -- -0.44622 -0.44318 -0.44091 -0.40589 -0.39729 Alpha occ. eigenvalues -- -0.38930 -0.38389 -0.37336 -0.35540 -0.34900 Alpha occ. eigenvalues -- -0.32827 -0.31907 -0.31685 -0.28639 -0.19840 Alpha occ. eigenvalues -- -0.18616 Alpha virt. eigenvalues -- -0.00762 0.00954 0.08359 0.11235 0.11804 Alpha virt. eigenvalues -- 0.12095 0.12311 0.13534 0.14372 0.14546 Alpha virt. eigenvalues -- 0.16316 0.17130 0.17726 0.19269 0.19699 Alpha virt. eigenvalues -- 0.20331 0.22862 0.23590 0.24204 0.24832 Alpha virt. eigenvalues -- 0.30317 0.31164 0.32471 0.36850 0.42941 Alpha virt. eigenvalues -- 0.47106 0.47508 0.48508 0.50603 0.52006 Alpha virt. eigenvalues -- 0.54454 0.54458 0.54649 0.56783 0.57683 Alpha virt. eigenvalues -- 0.60393 0.60773 0.61228 0.63136 0.66182 Alpha virt. eigenvalues -- 0.67516 0.70392 0.71606 0.73550 0.74798 Alpha virt. eigenvalues -- 0.76530 0.78405 0.78729 0.79539 0.81923 Alpha virt. eigenvalues -- 0.83519 0.83625 0.84762 0.86002 0.86366 Alpha virt. eigenvalues -- 0.86784 0.87210 0.87919 0.90080 0.91502 Alpha virt. eigenvalues -- 0.92342 0.94175 0.99477 1.00113 1.01423 Alpha virt. eigenvalues -- 1.01443 1.07572 1.08804 1.09965 1.13572 Alpha virt. eigenvalues -- 1.13782 1.17554 1.19387 1.23493 1.25414 Alpha virt. eigenvalues -- 1.32782 1.33256 1.35519 1.37545 1.37718 Alpha virt. eigenvalues -- 1.39083 1.42798 1.45749 1.46390 1.53863 Alpha virt. eigenvalues -- 1.58275 1.62007 1.66130 1.68205 1.70186 Alpha virt. eigenvalues -- 1.71892 1.72681 1.75094 1.82024 1.84668 Alpha virt. eigenvalues -- 1.85738 1.85856 1.86686 1.89240 1.90824 Alpha virt. eigenvalues -- 1.93106 1.93643 1.93852 1.94832 1.94979 Alpha virt. eigenvalues -- 1.97465 2.01521 2.01644 2.04340 2.05465 Alpha virt. eigenvalues -- 2.05647 2.07353 2.09077 2.13135 2.14940 Alpha virt. eigenvalues -- 2.21399 2.25845 2.26458 2.27528 2.29605 Alpha virt. eigenvalues -- 2.30063 2.32923 2.33014 2.35663 2.37028 Alpha virt. eigenvalues -- 2.39162 2.42145 2.43429 2.44435 2.44811 Alpha virt. eigenvalues -- 2.45639 2.48158 2.48246 2.50093 2.53533 Alpha virt. eigenvalues -- 2.54171 2.55562 2.58450 2.59446 2.60119 Alpha virt. eigenvalues -- 2.60715 2.63136 2.63888 2.70086 2.72591 Alpha virt. eigenvalues -- 2.73447 2.75380 2.77409 2.77855 2.81132 Alpha virt. eigenvalues -- 2.82602 2.85034 2.85782 2.89834 2.93318 Alpha virt. eigenvalues -- 2.95612 2.97257 3.04670 3.07409 3.11397 Alpha virt. eigenvalues -- 3.24275 3.24910 3.26567 3.26794 3.27986 Alpha virt. eigenvalues -- 3.32657 3.36976 3.40039 3.43032 3.47482 Alpha virt. eigenvalues -- 3.55595 3.63655 3.75671 4.05929 4.18898 Alpha virt. eigenvalues -- 4.21725 4.35459 4.41708 4.49210 4.52876 Alpha virt. eigenvalues -- 4.57796 4.65497 4.82765 5.03833 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.971097 0.372362 0.546181 -0.034998 -0.048942 -0.023910 2 C 0.372362 4.950588 -0.028128 0.338144 -0.029567 -0.034994 3 C 0.546181 -0.028128 4.861616 -0.029565 0.511650 -0.048942 4 C -0.034998 0.338144 -0.029565 4.950580 -0.028126 0.372358 5 C -0.048942 -0.029567 0.511650 -0.028126 4.861660 0.546159 6 C -0.023910 -0.034994 -0.048942 0.372358 0.546159 4.971125 7 C 0.112282 -0.004403 -0.017734 -0.014405 -0.022323 -0.007048 8 C -0.007048 -0.014402 -0.022317 -0.004409 -0.017747 0.112295 9 O -0.000381 0.000395 0.000486 -0.005143 0.000583 -0.010669 10 O -0.010665 -0.005149 0.000582 0.000396 0.000486 -0.000381 11 C 0.000223 -0.000352 -0.000122 -0.000351 -0.000122 0.000223 12 H 0.005961 -0.000095 -0.050024 0.005509 0.376961 -0.050186 13 H -0.050185 0.005509 0.376960 -0.000095 -0.050026 0.005962 14 H 0.000126 0.005246 0.007435 -0.049689 -0.041026 0.372416 15 H 0.372415 -0.049690 -0.041025 0.005247 0.007435 0.000126 16 H -0.018271 0.000394 -0.004305 0.000296 0.002088 0.001023 17 H 0.001023 0.000295 0.002088 0.000395 -0.004306 -0.018277 18 H 0.000702 0.000442 -0.000063 0.000441 -0.000063 0.000702 19 H -0.000072 0.000060 0.000006 0.000060 0.000006 -0.000072 20 H 0.002436 -0.033940 0.001737 0.385657 -0.006032 -0.039896 21 H 0.001532 -0.028222 0.001087 0.362162 0.003713 -0.033728 22 H -0.039890 0.385656 -0.006028 -0.033941 0.001736 0.002438 23 H -0.033735 0.362157 0.003712 -0.028221 0.001088 0.001530 7 8 9 10 11 12 1 C 0.112282 -0.007048 -0.000381 -0.010665 0.000223 0.005961 2 C -0.004403 -0.014402 0.000395 -0.005149 -0.000352 -0.000095 3 C -0.017734 -0.022317 0.000486 0.000582 -0.000122 -0.050024 4 C -0.014405 -0.004409 -0.005143 0.000396 -0.000351 0.005509 5 C -0.022323 -0.017747 0.000583 0.000486 -0.000122 0.376961 6 C -0.007048 0.112295 -0.010669 -0.000381 0.000223 -0.050186 7 C 4.864823 0.487559 -0.039772 0.227817 -0.056680 -0.000046 8 C 0.487559 4.864819 0.227815 -0.039773 -0.056681 0.000521 9 O -0.039772 0.227815 8.207630 -0.042331 0.255534 -0.000015 10 O 0.227817 -0.039773 -0.042331 8.207622 0.255531 0.000001 11 C -0.056680 -0.056681 0.255534 0.255531 4.546171 0.000000 12 H -0.000046 0.000521 -0.000015 0.000001 0.000000 0.655786 13 H 0.000522 -0.000046 0.000001 -0.000015 0.000000 -0.007978 14 H 0.001180 -0.008887 0.000538 -0.000013 -0.000030 -0.008626 15 H -0.008883 0.001179 -0.000013 0.000538 -0.000030 -0.000152 16 H 0.393092 -0.041982 0.002530 -0.035463 0.005403 0.000019 17 H -0.041982 0.393094 -0.035464 0.002530 0.005403 0.000358 18 H 0.004751 0.004751 -0.050684 -0.050683 0.371230 0.000000 19 H 0.003812 0.003812 -0.035062 -0.035062 0.376638 0.000000 20 H 0.000382 0.001980 0.000032 -0.000028 -0.000020 -0.000043 21 H 0.000517 -0.010782 0.013106 0.000136 -0.000768 -0.000209 22 H 0.001980 0.000382 -0.000028 0.000032 -0.000020 -0.000001 23 H -0.010792 0.000517 0.000136 0.013115 -0.000769 0.000018 13 14 15 16 17 18 1 C -0.050185 0.000126 0.372415 -0.018271 0.001023 0.000702 2 C 0.005509 0.005246 -0.049690 0.000394 0.000295 0.000442 3 C 0.376960 0.007435 -0.041025 -0.004305 0.002088 -0.000063 4 C -0.000095 -0.049689 0.005247 0.000296 0.000395 0.000441 5 C -0.050026 -0.041026 0.007435 0.002088 -0.004306 -0.000063 6 C 0.005962 0.372416 0.000126 0.001023 -0.018277 0.000702 7 C 0.000522 0.001180 -0.008883 0.393092 -0.041982 0.004751 8 C -0.000046 -0.008887 0.001179 -0.041982 0.393094 0.004751 9 O 0.000001 0.000538 -0.000013 0.002530 -0.035464 -0.050684 10 O -0.000015 -0.000013 0.000538 -0.035463 0.002530 -0.050683 11 C 0.000000 -0.000030 -0.000030 0.005403 0.005403 0.371230 12 H -0.007978 -0.008626 -0.000152 0.000019 0.000358 0.000000 13 H 0.655786 -0.000152 -0.008626 0.000358 0.000019 0.000000 14 H -0.000152 0.644882 -0.000005 -0.000035 -0.000750 0.000012 15 H -0.008626 -0.000005 0.644884 -0.000749 -0.000035 0.000012 16 H 0.000358 -0.000035 -0.000749 0.570498 -0.000318 -0.000396 17 H 0.000019 -0.000750 -0.000035 -0.000318 0.570505 -0.000396 18 H 0.000000 0.000012 0.000012 -0.000396 -0.000396 0.698687 19 H 0.000000 0.000000 0.000000 0.000072 0.000072 -0.074250 20 H -0.000001 -0.000942 -0.000120 0.000004 -0.000067 0.000089 21 H 0.000018 -0.001264 -0.000161 -0.000050 0.000552 -0.002379 22 H -0.000043 -0.000120 -0.000943 -0.000067 0.000004 0.000089 23 H -0.000209 -0.000161 -0.001262 0.000553 -0.000050 -0.002382 19 20 21 22 23 1 C -0.000072 0.002436 0.001532 -0.039890 -0.033735 2 C 0.000060 -0.033940 -0.028222 0.385656 0.362157 3 C 0.000006 0.001737 0.001087 -0.006028 0.003712 4 C 0.000060 0.385657 0.362162 -0.033941 -0.028221 5 C 0.000006 -0.006032 0.003713 0.001736 0.001088 6 C -0.000072 -0.039896 -0.033728 0.002438 0.001530 7 C 0.003812 0.000382 0.000517 0.001980 -0.010792 8 C 0.003812 0.001980 -0.010782 0.000382 0.000517 9 O -0.035062 0.000032 0.013106 -0.000028 0.000136 10 O -0.035062 -0.000028 0.000136 0.000032 0.013115 11 C 0.376638 -0.000020 -0.000768 -0.000020 -0.000769 12 H 0.000000 -0.000043 -0.000209 -0.000001 0.000018 13 H 0.000000 -0.000001 0.000018 -0.000043 -0.000209 14 H 0.000000 -0.000942 -0.001264 -0.000120 -0.000161 15 H 0.000000 -0.000120 -0.000161 -0.000943 -0.001262 16 H 0.000072 0.000004 -0.000050 -0.000067 0.000553 17 H 0.000072 -0.000067 0.000552 0.000004 -0.000050 18 H -0.074250 0.000089 -0.002379 0.000089 -0.002382 19 H 0.650521 -0.000002 0.000254 -0.000002 0.000255 20 H -0.000002 0.636238 -0.042527 -0.014117 0.004605 21 H 0.000254 -0.042527 0.642326 0.004604 -0.013680 22 H -0.000002 -0.014117 0.004604 0.636242 -0.042529 23 H 0.000255 0.004605 -0.013680 -0.042529 0.642335 Mulliken charges: 1 1 C -0.118242 2 C -0.192306 3 C -0.065287 4 C -0.192297 5 C -0.065285 6 C -0.118252 7 C 0.125352 8 C 0.125352 9 O -0.489226 10 O -0.489225 11 C 0.299589 12 H 0.072239 13 H 0.072240 14 H 0.079863 15 H 0.079858 16 H 0.125304 17 H 0.125305 18 H 0.099389 19 H 0.108954 20 H 0.104574 21 H 0.103763 22 H 0.104567 23 H 0.103771 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.038384 2 C 0.016032 3 C 0.006953 4 C 0.016040 5 C 0.006954 6 C -0.038389 7 C 0.250656 8 C 0.250657 9 O -0.489226 10 O -0.489225 11 C 0.507933 APT charges: 1 1 C 0.121098 2 C 0.066257 3 C -0.101105 4 C 0.066265 5 C -0.101165 6 C 0.121130 7 C 0.343640 8 C 0.343630 9 O -0.676981 10 O -0.677022 11 C 0.781678 12 H 0.003830 13 H 0.003830 14 H -0.025327 15 H -0.025333 16 H 0.009957 17 H 0.009954 18 H -0.067910 19 H -0.076075 20 H -0.040480 21 H -0.019699 22 H -0.040480 23 H -0.019691 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.095765 2 C 0.006086 3 C -0.097275 4 C 0.006085 5 C -0.097334 6 C 0.095803 7 C 0.353597 8 C 0.353583 9 O -0.676981 10 O -0.677022 11 C 0.637692 Electronic spatial extent (au): = 1460.8421 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3013 Y= 0.0000 Z= -0.2277 Tot= 0.3777 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0161 YY= -66.3014 ZZ= -61.1335 XY= 0.0000 XZ= -2.5792 YZ= 0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5324 YY= -1.8178 ZZ= 3.3502 XY= 0.0000 XZ= -2.5792 YZ= 0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -35.3727 YYY= -0.0009 ZZZ= -4.4619 XYY= 4.5794 XXY= 0.0008 XXZ= 2.4189 XZZ= -4.3622 YZZ= 0.0002 YYZ= -4.5691 XYZ= -0.0007 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1024.7994 YYYY= -454.4620 ZZZZ= -400.8178 XXXY= -0.0007 XXXZ= -25.0774 YYYX= 0.0014 YYYZ= 0.0007 ZZZX= 1.5736 ZZZY= -0.0014 XXYY= -270.1154 XXZZ= -230.5274 YYZZ= -137.1143 XXYZ= 0.0014 YYXZ= -2.4998 ZZXY= 0.0006 N-N= 6.508668433073D+02 E-N=-2.466747944537D+03 KE= 4.958816331738D+02 Exact polarizability: 122.002 0.000 97.332 -6.359 0.000 86.881 Approx polarizability: 206.158 -0.003 182.115 -7.886 -0.001 129.079 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -530.8361 -6.6146 -0.0005 -0.0004 0.0008 1.1666 Low frequencies --- 12.5604 99.4678 123.1752 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 22.6819603 4.9888595 9.1108616 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 -- -530.8360 99.4631 123.1719 Red. masses -- 6.9482 4.2786 2.4446 Frc consts -- 1.1536 0.0249 0.0219 IR Inten -- 0.4246 0.0079 10.1793 Atom AN X Y Z X Y Z X Y Z 1 6 0.33 0.08 0.14 0.19 0.06 -0.01 0.01 0.00 -0.03 2 6 0.00 0.00 -0.02 0.08 0.15 -0.02 -0.02 0.00 -0.04 3 6 0.01 0.06 0.03 0.08 -0.09 -0.02 0.02 0.00 -0.02 4 6 0.00 0.00 -0.02 -0.08 0.15 0.02 -0.02 0.00 -0.04 5 6 0.01 -0.06 0.03 -0.08 -0.09 0.02 0.02 0.00 -0.02 6 6 0.33 -0.08 0.14 -0.19 0.06 0.01 0.01 0.00 -0.03 7 6 -0.28 -0.10 -0.20 -0.05 0.06 0.06 0.00 0.00 0.02 8 6 -0.28 0.10 -0.20 0.05 0.06 -0.06 0.00 0.00 0.02 9 8 -0.03 -0.02 0.03 0.03 -0.08 -0.16 0.09 -0.01 0.13 10 8 -0.03 0.02 0.03 -0.03 -0.08 0.15 0.09 0.01 0.13 11 6 -0.04 0.00 0.01 0.00 -0.18 0.00 -0.18 0.00 -0.15 12 1 -0.16 0.00 -0.14 -0.14 -0.17 0.03 0.03 0.00 -0.01 13 1 -0.16 0.00 -0.14 0.14 -0.17 -0.03 0.03 0.00 -0.01 14 1 0.15 -0.06 0.05 -0.31 0.06 0.07 0.02 0.00 -0.03 15 1 0.15 0.06 0.05 0.31 0.06 -0.07 0.02 0.00 -0.03 16 1 0.23 0.15 0.19 -0.07 0.18 0.15 -0.04 0.00 0.01 17 1 0.23 -0.15 0.19 0.07 0.18 -0.15 -0.04 0.00 0.01 18 1 -0.04 0.00 0.01 0.00 -0.30 0.00 -0.67 0.00 -0.06 19 1 -0.04 0.00 0.01 0.00 -0.18 0.00 -0.11 0.00 -0.63 20 1 -0.11 0.02 0.10 -0.07 0.10 -0.01 -0.05 -0.01 -0.02 21 1 -0.03 -0.01 -0.14 -0.09 0.24 0.08 -0.04 0.01 -0.07 22 1 -0.11 -0.02 0.10 0.07 0.10 0.01 -0.05 0.01 -0.02 23 1 -0.03 0.01 -0.14 0.09 0.24 -0.08 -0.04 -0.01 -0.07 4 5 6 A A A Frequencies -- 135.6586 174.5436 202.8120 Red. masses -- 4.5345 4.1117 1.8504 Frc consts -- 0.0492 0.0738 0.0448 IR Inten -- 0.0177 0.5887 0.0374 Atom AN X Y Z X Y Z X Y Z 1 6 0.21 0.07 0.16 0.04 0.00 0.06 0.00 -0.02 -0.01 2 6 -0.03 -0.01 0.05 0.22 0.00 0.11 -0.16 0.01 -0.05 3 6 0.08 0.02 0.08 -0.05 0.00 -0.06 0.02 -0.03 0.02 4 6 0.03 -0.01 -0.05 0.22 0.00 0.11 0.16 0.01 0.05 5 6 -0.08 0.02 -0.08 -0.05 0.00 -0.06 -0.02 -0.03 -0.02 6 6 -0.21 0.07 -0.16 0.04 0.00 0.06 0.00 -0.02 0.01 7 6 -0.06 -0.07 -0.09 0.02 0.01 0.09 0.01 0.02 0.00 8 6 0.06 -0.07 0.09 0.02 -0.01 0.09 -0.01 0.02 0.00 9 8 0.08 -0.02 0.18 -0.12 0.00 -0.10 -0.04 0.01 -0.05 10 8 -0.08 -0.02 -0.18 -0.12 0.00 -0.10 0.04 0.01 0.05 11 6 0.00 0.02 0.00 -0.18 0.00 -0.15 0.00 0.00 0.00 12 1 -0.16 0.05 -0.15 -0.16 0.00 -0.13 -0.06 -0.03 -0.06 13 1 0.16 0.05 0.15 -0.16 0.00 -0.13 0.06 -0.03 0.06 14 1 -0.28 0.08 -0.22 0.04 0.00 0.07 -0.03 -0.01 0.02 15 1 0.28 0.08 0.22 0.04 0.00 0.07 0.03 -0.01 -0.02 16 1 0.09 -0.09 -0.05 0.09 -0.01 0.10 0.00 0.03 0.01 17 1 -0.09 -0.09 0.05 0.09 0.01 0.10 0.00 0.03 -0.01 18 1 0.00 0.21 0.00 -0.28 0.00 -0.13 0.00 -0.05 0.00 19 1 0.00 -0.06 0.00 -0.16 0.00 -0.25 0.00 0.05 0.00 20 1 0.20 -0.04 -0.23 0.31 -0.01 0.02 0.42 0.21 -0.10 21 1 0.10 -0.05 0.13 0.24 0.02 0.23 0.31 -0.16 0.31 22 1 -0.20 -0.04 0.23 0.31 0.01 0.02 -0.42 0.21 0.10 23 1 -0.10 -0.05 -0.13 0.24 -0.02 0.23 -0.31 -0.16 -0.31 7 8 9 A A A Frequencies -- 245.0961 279.5366 370.5918 Red. masses -- 6.9590 4.5365 3.0120 Frc consts -- 0.2463 0.2089 0.2437 IR Inten -- 0.3911 0.2726 0.6264 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.10 -0.08 0.05 -0.01 -0.10 -0.12 -0.01 -0.04 2 6 -0.04 -0.07 -0.05 0.00 0.00 -0.11 0.13 0.00 0.04 3 6 -0.02 -0.12 -0.04 0.25 0.00 0.08 0.04 0.00 0.12 4 6 0.04 -0.07 0.05 0.00 0.00 -0.11 0.13 0.00 0.04 5 6 0.02 -0.12 0.04 0.25 0.00 0.08 0.04 0.00 0.12 6 6 0.05 -0.10 0.08 0.05 0.01 -0.10 -0.12 0.01 -0.04 7 6 -0.12 0.25 0.00 -0.05 0.01 0.12 -0.11 0.00 -0.16 8 6 0.12 0.25 0.00 -0.05 -0.01 0.12 -0.11 0.00 -0.16 9 8 0.31 0.06 0.10 -0.17 0.01 -0.01 0.03 -0.01 0.03 10 8 -0.31 0.06 -0.10 -0.17 -0.01 -0.01 0.03 0.01 0.03 11 6 0.00 -0.05 0.00 -0.13 0.00 0.05 0.00 0.00 -0.01 12 1 0.02 -0.14 0.05 0.46 0.00 0.23 0.14 0.02 0.18 13 1 -0.02 -0.14 -0.05 0.46 0.00 0.23 0.14 -0.02 0.18 14 1 -0.01 -0.09 0.06 0.08 0.01 -0.12 -0.20 0.03 -0.08 15 1 0.01 -0.09 -0.06 0.08 -0.01 -0.12 -0.20 -0.03 -0.08 16 1 -0.22 0.31 0.01 -0.08 -0.03 0.07 -0.18 0.01 -0.17 17 1 0.22 0.31 -0.01 -0.08 0.03 0.07 -0.18 -0.01 -0.17 18 1 0.00 0.08 0.00 -0.04 0.00 0.04 -0.05 0.00 0.00 19 1 0.00 -0.35 0.00 -0.14 0.00 0.13 0.01 0.00 -0.07 20 1 0.05 -0.01 0.07 -0.02 0.01 -0.09 0.32 0.00 -0.15 21 1 0.05 -0.10 0.05 0.00 0.00 -0.14 0.19 0.01 0.28 22 1 -0.05 -0.01 -0.07 -0.02 -0.01 -0.09 0.32 0.00 -0.15 23 1 -0.05 -0.10 -0.05 0.00 0.00 -0.14 0.19 -0.01 0.28 10 11 12 A A A Frequencies -- 508.0358 539.5067 593.4901 Red. masses -- 4.7301 3.9855 3.8641 Frc consts -- 0.7193 0.6835 0.8019 IR Inten -- 6.1511 0.9447 0.0246 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 -0.05 -0.01 0.02 0.03 -0.14 0.10 0.04 -0.01 2 6 -0.02 0.12 0.05 0.03 -0.14 -0.16 0.01 -0.06 -0.04 3 6 0.13 -0.05 0.20 0.21 0.14 0.00 -0.04 0.06 -0.16 4 6 0.02 0.12 -0.05 -0.03 -0.14 0.16 -0.01 -0.06 0.04 5 6 -0.13 -0.05 -0.20 -0.21 0.14 0.00 0.03 0.06 0.16 6 6 0.11 -0.05 0.01 -0.02 0.03 0.14 -0.10 0.03 0.01 7 6 0.20 0.00 0.17 0.00 0.00 -0.03 0.19 0.00 0.18 8 6 -0.20 0.00 -0.17 0.00 0.00 0.03 -0.19 0.00 -0.18 9 8 0.06 -0.03 0.06 -0.01 -0.01 -0.01 0.05 -0.03 0.06 10 8 -0.06 -0.03 -0.06 0.01 -0.01 0.01 -0.05 -0.03 -0.06 11 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 12 1 -0.30 0.03 -0.37 -0.46 0.05 -0.11 0.17 -0.04 0.33 13 1 0.30 0.03 0.37 0.46 0.05 0.11 -0.17 -0.04 -0.33 14 1 -0.03 -0.03 0.06 0.01 0.05 -0.10 0.05 0.02 -0.02 15 1 0.03 -0.03 -0.06 -0.01 0.05 0.10 -0.05 0.02 0.02 16 1 0.13 -0.03 0.12 -0.10 -0.05 -0.11 0.24 0.04 0.23 17 1 -0.13 -0.03 -0.12 0.10 -0.05 0.11 -0.24 0.04 -0.23 18 1 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 19 1 0.00 -0.05 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 20 1 -0.10 0.11 0.06 -0.09 -0.09 0.25 0.17 -0.03 -0.11 21 1 -0.01 0.11 -0.18 -0.08 -0.09 0.12 0.05 -0.08 0.25 22 1 0.10 0.11 -0.06 0.09 -0.08 -0.25 -0.17 -0.03 0.11 23 1 0.01 0.11 0.18 0.08 -0.09 -0.12 -0.05 -0.08 -0.25 13 14 15 A A A Frequencies -- 595.1479 707.7673 745.3521 Red. masses -- 5.3914 1.2407 5.5100 Frc consts -- 1.1251 0.3662 1.8035 IR Inten -- 0.8536 29.5946 2.0124 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.31 -0.02 0.02 0.05 0.01 0.01 0.01 0.00 2 6 0.05 0.05 -0.20 0.00 0.00 0.02 0.02 0.01 0.00 3 6 -0.14 0.03 0.17 -0.04 -0.02 -0.04 0.03 0.01 0.04 4 6 0.05 -0.05 -0.20 0.00 0.00 0.02 0.02 -0.01 0.00 5 6 -0.14 -0.03 0.17 -0.04 0.02 -0.04 0.03 -0.01 0.04 6 6 -0.02 -0.31 -0.02 0.02 -0.05 0.01 0.01 -0.01 0.00 7 6 0.05 -0.02 0.07 0.01 0.02 -0.03 0.09 -0.02 -0.08 8 6 0.05 0.02 0.07 0.01 -0.02 -0.03 0.09 0.02 -0.08 9 8 0.01 0.00 -0.01 -0.01 0.04 0.00 0.00 0.35 0.00 10 8 0.01 0.00 -0.01 -0.01 -0.04 0.00 0.00 -0.35 0.00 11 6 0.01 0.00 -0.01 -0.02 0.00 0.01 -0.12 0.00 0.12 12 1 -0.03 0.21 0.07 0.31 -0.03 0.24 -0.28 0.07 -0.23 13 1 -0.03 -0.21 0.08 0.31 0.03 0.24 -0.28 -0.07 -0.23 14 1 -0.05 -0.30 -0.09 0.39 -0.11 0.24 -0.20 0.03 -0.13 15 1 -0.05 0.30 -0.09 0.39 0.11 0.24 -0.20 -0.03 -0.13 16 1 0.21 0.00 0.15 -0.27 -0.06 -0.20 -0.13 0.22 0.04 17 1 0.21 0.00 0.15 -0.27 0.06 -0.20 -0.13 -0.22 0.04 18 1 0.02 0.00 -0.01 -0.03 0.00 0.02 -0.26 0.00 0.18 19 1 0.01 0.00 -0.01 -0.02 0.00 0.01 -0.15 0.00 0.10 20 1 0.14 0.12 -0.20 -0.01 -0.01 0.02 -0.05 -0.04 0.05 21 1 0.09 0.04 0.04 0.00 0.02 0.01 -0.03 0.04 -0.08 22 1 0.14 -0.12 -0.20 -0.01 0.01 0.02 -0.05 0.04 0.05 23 1 0.09 -0.04 0.04 0.00 -0.02 0.01 -0.03 -0.04 -0.08 16 17 18 A A A Frequencies -- 779.3076 811.9168 832.3478 Red. masses -- 1.2026 1.8209 1.4498 Frc consts -- 0.4303 0.7072 0.5918 IR Inten -- 9.2634 0.0099 19.5221 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.05 0.00 0.02 -0.06 0.01 0.02 -0.02 0.01 2 6 0.03 0.03 0.02 0.03 0.02 0.02 0.02 0.01 0.06 3 6 0.03 0.00 0.03 0.09 0.04 0.02 0.06 0.01 0.00 4 6 0.03 -0.03 0.02 -0.03 0.02 -0.02 -0.02 0.01 -0.06 5 6 0.03 0.00 0.03 -0.09 0.04 -0.02 -0.06 0.01 0.00 6 6 0.02 -0.05 0.00 -0.02 -0.06 -0.01 -0.02 -0.02 -0.01 7 6 0.01 0.02 0.01 -0.08 -0.08 0.02 0.08 0.05 -0.04 8 6 0.01 -0.02 0.01 0.08 -0.08 -0.02 -0.08 0.05 0.04 9 8 -0.01 -0.04 0.00 0.04 0.05 -0.03 0.01 -0.01 -0.01 10 8 -0.01 0.04 0.00 -0.04 0.05 0.03 -0.01 -0.01 0.01 11 6 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 -0.02 0.00 12 1 -0.22 0.09 -0.22 0.13 0.00 0.16 0.14 -0.04 0.18 13 1 -0.22 -0.09 -0.22 -0.13 0.00 -0.16 -0.14 -0.04 -0.18 14 1 -0.07 -0.03 -0.08 0.47 -0.14 0.25 0.18 -0.05 0.11 15 1 -0.07 0.03 -0.08 -0.47 -0.14 -0.25 -0.18 -0.05 -0.11 16 1 -0.36 -0.21 -0.32 0.19 0.06 0.23 -0.36 -0.21 -0.41 17 1 -0.36 0.21 -0.31 -0.19 0.06 -0.23 0.36 -0.21 0.41 18 1 0.02 0.00 -0.01 0.00 0.01 0.00 0.00 -0.06 0.00 19 1 0.00 0.00 0.01 0.00 -0.02 0.00 0.00 -0.08 0.00 20 1 -0.16 -0.12 0.15 0.06 0.03 -0.10 0.07 -0.01 -0.16 21 1 -0.07 0.09 -0.16 0.00 0.04 0.10 0.03 -0.01 0.06 22 1 -0.16 0.12 0.15 -0.06 0.03 0.10 -0.07 -0.01 0.16 23 1 -0.07 -0.09 -0.16 0.00 0.04 -0.10 -0.03 -0.01 -0.06 19 20 21 A A A Frequencies -- 837.2300 851.7615 874.7524 Red. masses -- 2.0574 1.5302 3.3627 Frc consts -- 0.8497 0.6541 1.5160 IR Inten -- 0.0190 0.2198 18.2341 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.07 0.04 0.02 -0.06 0.06 0.00 -0.04 0.01 2 6 0.11 -0.13 -0.09 -0.04 -0.07 -0.09 0.02 0.01 -0.01 3 6 -0.05 -0.01 0.04 0.01 -0.01 0.04 0.04 0.02 0.03 4 6 0.11 0.13 -0.09 -0.04 0.07 -0.09 -0.02 0.01 0.01 5 6 -0.05 0.01 0.04 0.01 0.01 0.04 -0.04 0.02 -0.03 6 6 -0.03 0.07 0.04 0.02 0.06 0.06 0.00 -0.04 -0.01 7 6 0.00 0.00 -0.01 0.01 0.01 0.01 0.00 0.18 -0.08 8 6 0.00 0.00 -0.01 0.01 -0.01 0.01 0.00 0.18 0.08 9 8 0.00 -0.01 0.00 0.00 0.00 0.00 -0.13 -0.11 0.11 10 8 0.00 0.01 0.00 0.00 0.00 0.00 0.13 -0.11 -0.11 11 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.13 0.00 12 1 0.00 -0.02 0.11 -0.27 -0.01 -0.14 0.14 0.01 0.11 13 1 0.00 0.02 0.11 -0.27 0.01 -0.14 -0.14 0.01 -0.11 14 1 -0.02 0.06 0.21 0.13 0.04 0.20 0.23 -0.07 0.10 15 1 -0.02 -0.06 0.21 0.13 -0.04 0.20 -0.23 -0.07 -0.10 16 1 0.06 0.05 0.06 -0.19 -0.12 -0.17 0.34 0.38 0.18 17 1 0.06 -0.05 0.06 -0.19 0.12 -0.17 -0.34 0.38 -0.18 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.08 0.00 19 1 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.16 0.00 20 1 -0.22 -0.18 0.07 0.21 0.31 -0.21 0.01 0.03 -0.01 21 1 -0.09 0.41 -0.35 0.13 -0.15 0.15 -0.01 0.04 0.06 22 1 -0.22 0.18 0.07 0.21 -0.31 -0.21 -0.01 0.03 0.01 23 1 -0.09 -0.41 -0.35 0.13 0.15 0.15 0.01 0.04 -0.06 22 23 24 A A A Frequencies -- 921.8764 946.4780 959.9864 Red. masses -- 2.2158 3.2339 1.2930 Frc consts -- 1.1095 1.7068 0.7021 IR Inten -- 0.4027 51.3059 1.5208 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.12 0.09 0.00 0.03 -0.02 -0.04 -0.01 -0.06 2 6 0.05 0.04 -0.14 -0.01 -0.01 0.04 0.00 0.04 0.02 3 6 -0.04 0.04 0.04 -0.01 -0.01 -0.03 0.03 -0.03 0.04 4 6 -0.05 0.04 0.14 0.01 -0.01 -0.04 0.00 -0.04 0.02 5 6 0.04 0.04 -0.04 0.01 -0.01 0.03 0.03 0.03 0.04 6 6 -0.02 -0.12 -0.09 0.00 0.03 0.02 -0.04 0.01 -0.06 7 6 0.03 0.00 -0.01 0.04 -0.02 -0.03 0.00 0.03 -0.03 8 6 -0.03 0.00 0.01 -0.04 -0.02 0.03 0.00 -0.03 -0.03 9 8 0.01 0.03 -0.01 -0.02 0.17 0.03 -0.01 -0.02 0.01 10 8 -0.01 0.03 0.01 0.02 0.17 -0.03 -0.01 0.02 0.01 11 6 0.00 -0.05 0.00 0.00 -0.33 0.00 -0.01 0.00 0.01 12 1 0.21 0.24 -0.07 -0.20 -0.04 -0.10 -0.24 0.10 -0.20 13 1 -0.21 0.24 0.07 0.20 -0.04 0.09 -0.25 -0.10 -0.20 14 1 -0.05 -0.11 -0.25 0.04 0.03 0.07 0.50 -0.07 0.16 15 1 0.05 -0.11 0.25 -0.04 0.03 -0.07 0.50 0.07 0.16 16 1 -0.01 -0.10 -0.11 0.40 -0.21 -0.07 0.12 0.20 0.15 17 1 0.01 -0.10 0.11 -0.40 -0.21 0.07 0.12 -0.20 0.15 18 1 0.00 -0.05 0.00 0.00 -0.19 0.00 -0.02 0.00 0.01 19 1 0.00 -0.12 0.00 0.00 -0.48 0.00 0.00 0.00 0.00 20 1 -0.05 0.20 0.21 0.00 -0.06 -0.05 -0.01 -0.15 -0.02 21 1 -0.09 0.24 0.28 0.02 -0.06 -0.06 -0.03 0.01 -0.01 22 1 0.05 0.20 -0.21 0.00 -0.06 0.05 -0.01 0.15 -0.02 23 1 0.09 0.24 -0.28 -0.02 -0.06 0.06 -0.03 -0.01 -0.01 25 26 27 A A A Frequencies -- 961.9273 1005.3628 1010.8876 Red. masses -- 1.7948 5.3329 1.7146 Frc consts -- 0.9785 3.1759 1.0323 IR Inten -- 10.6132 19.1988 7.5943 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.10 -0.01 0.02 0.03 0.04 -0.05 -0.09 -0.04 2 6 -0.02 -0.04 -0.07 -0.01 -0.02 0.00 -0.02 0.03 0.08 3 6 0.03 -0.04 0.12 0.00 0.01 -0.03 0.08 0.06 -0.05 4 6 0.02 -0.04 0.07 -0.01 0.02 0.00 0.02 0.03 -0.08 5 6 -0.03 -0.04 -0.12 0.00 -0.01 -0.03 -0.08 0.06 0.05 6 6 0.01 0.10 0.01 0.02 -0.03 0.04 0.05 -0.09 0.04 7 6 0.01 -0.01 0.01 0.21 0.06 -0.18 -0.02 -0.02 -0.01 8 6 -0.01 -0.01 -0.01 0.21 -0.06 -0.18 0.02 -0.02 0.01 9 8 0.00 0.02 0.00 -0.05 -0.16 0.02 -0.01 0.01 0.00 10 8 0.00 0.02 0.00 -0.05 0.16 0.02 0.01 0.01 0.00 11 6 0.00 -0.03 0.00 -0.27 0.00 0.27 0.00 -0.02 0.00 12 1 0.52 -0.13 0.33 0.09 -0.01 0.03 0.16 -0.03 0.28 13 1 -0.52 -0.13 -0.33 0.09 0.01 0.03 -0.16 -0.03 -0.28 14 1 -0.11 0.11 0.02 -0.24 0.00 -0.02 -0.48 0.00 -0.33 15 1 0.11 0.11 -0.02 -0.24 0.00 -0.02 0.48 0.00 0.33 16 1 0.06 -0.04 0.00 0.15 0.25 -0.08 0.08 0.01 0.05 17 1 -0.06 -0.04 0.00 0.15 -0.25 -0.08 -0.08 0.01 -0.05 18 1 0.00 -0.03 0.00 -0.26 0.00 0.26 0.00 0.00 0.00 19 1 0.00 -0.05 0.00 -0.27 0.00 0.26 0.00 -0.02 0.00 20 1 -0.06 -0.07 0.13 0.04 0.12 0.00 0.01 0.05 -0.06 21 1 -0.02 -0.06 -0.09 0.02 -0.04 0.00 0.04 0.01 -0.05 22 1 0.06 -0.07 -0.13 0.04 -0.12 0.00 -0.01 0.05 0.06 23 1 0.02 -0.06 0.09 0.02 0.04 0.00 -0.04 0.01 0.05 28 29 30 A A A Frequencies -- 1019.5510 1046.9825 1067.8815 Red. masses -- 2.7414 2.0065 2.0182 Frc consts -- 1.6790 1.2959 1.3560 IR Inten -- 5.2819 5.5848 94.0332 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.13 -0.03 0.07 -0.04 0.05 0.03 0.00 0.04 2 6 -0.03 -0.15 0.06 -0.17 0.02 -0.01 0.01 0.02 -0.02 3 6 0.11 0.10 -0.06 0.03 0.02 -0.06 -0.01 -0.03 0.00 4 6 -0.03 0.15 0.06 0.17 0.02 0.01 0.01 -0.02 -0.02 5 6 0.11 -0.10 -0.06 -0.03 0.02 0.06 -0.01 0.03 0.00 6 6 -0.05 -0.13 -0.03 -0.07 -0.04 -0.05 0.03 0.00 0.04 7 6 -0.01 0.03 0.00 0.03 0.01 -0.03 0.04 0.11 -0.03 8 6 -0.01 -0.03 0.00 -0.03 0.01 0.03 0.04 -0.11 -0.03 9 8 -0.01 0.00 0.01 0.01 -0.01 -0.01 -0.07 0.00 0.06 10 8 -0.01 0.00 0.01 -0.01 -0.01 0.01 -0.07 0.00 0.06 11 6 0.04 0.00 -0.03 0.00 0.01 0.00 0.12 0.00 -0.13 12 1 -0.03 -0.06 -0.21 -0.01 0.01 0.08 0.06 0.08 0.02 13 1 -0.03 0.06 -0.21 0.01 0.01 -0.08 0.05 -0.08 0.02 14 1 -0.14 -0.16 0.32 0.13 -0.07 0.06 -0.14 0.03 -0.08 15 1 -0.14 0.16 0.32 -0.13 -0.07 -0.06 -0.14 -0.03 -0.08 16 1 0.00 0.13 0.09 0.05 0.00 -0.03 -0.29 0.50 0.16 17 1 0.00 -0.13 0.09 -0.05 0.00 0.03 -0.29 -0.50 0.16 18 1 0.02 0.00 -0.03 0.00 -0.05 0.00 0.09 0.00 -0.11 19 1 0.04 0.00 -0.04 0.00 -0.02 0.00 0.12 0.00 -0.11 20 1 -0.04 0.17 0.07 -0.26 -0.05 0.37 0.00 0.12 0.05 21 1 -0.05 0.32 0.23 -0.02 0.13 -0.44 0.03 -0.10 -0.07 22 1 -0.04 -0.17 0.07 0.26 -0.05 -0.37 0.00 -0.12 0.05 23 1 -0.05 -0.32 0.23 0.02 0.13 0.44 0.03 0.10 -0.07 31 32 33 A A A Frequencies -- 1092.6498 1107.5033 1152.1230 Red. masses -- 3.2121 1.6988 1.4847 Frc consts -- 2.2595 1.2276 1.1611 IR Inten -- 0.6380 0.6556 6.7058 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.02 0.04 -0.01 -0.06 0.00 0.00 0.00 2 6 -0.03 0.00 -0.01 -0.02 -0.11 0.05 0.00 0.00 0.00 3 6 0.02 0.01 -0.01 -0.04 -0.10 0.03 0.00 0.00 0.00 4 6 0.03 0.00 0.01 -0.02 0.11 0.05 0.00 0.00 0.00 5 6 -0.02 0.01 0.01 -0.04 0.10 0.03 0.00 0.00 0.00 6 6 -0.02 -0.01 -0.02 0.04 0.01 -0.06 0.00 0.00 0.00 7 6 -0.13 0.00 0.21 -0.01 -0.01 0.00 0.02 -0.01 -0.01 8 6 0.13 0.00 -0.21 -0.01 0.01 0.00 0.02 0.01 -0.01 9 8 -0.10 0.04 0.10 0.01 0.00 0.00 0.02 0.01 0.05 10 8 0.10 0.04 -0.10 0.01 0.00 0.00 0.02 -0.01 0.05 11 6 0.00 -0.12 0.00 -0.01 0.00 0.01 -0.12 0.00 -0.14 12 1 0.01 0.01 0.02 0.14 0.46 -0.10 -0.01 -0.02 0.01 13 1 -0.01 0.01 -0.02 0.14 -0.46 -0.10 -0.01 0.02 0.01 14 1 0.04 -0.02 0.01 0.11 0.03 -0.31 0.02 0.00 -0.02 15 1 -0.04 -0.02 -0.01 0.11 -0.03 -0.31 0.02 0.00 -0.02 16 1 -0.58 -0.11 -0.04 0.03 -0.03 0.00 0.02 0.00 -0.01 17 1 0.58 -0.11 0.04 0.03 0.03 0.00 0.02 0.00 -0.01 18 1 0.00 0.20 0.00 -0.01 0.00 0.01 0.61 0.00 -0.28 19 1 0.00 0.17 0.00 -0.01 0.00 0.01 -0.27 0.00 0.65 20 1 -0.04 -0.01 0.07 -0.03 0.25 0.12 0.01 -0.03 -0.02 21 1 -0.01 0.04 -0.08 -0.01 0.15 0.11 -0.01 0.03 0.02 22 1 0.04 -0.01 -0.07 -0.03 -0.25 0.12 0.01 0.03 -0.02 23 1 0.01 0.04 0.08 -0.01 -0.15 0.11 -0.01 -0.03 0.02 34 35 36 A A A Frequencies -- 1178.5429 1179.0365 1201.7753 Red. masses -- 1.1272 1.1699 1.0529 Frc consts -- 0.9225 0.9582 0.8960 IR Inten -- 41.2019 0.0018 0.0220 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.01 0.04 -0.04 -0.05 0.00 0.00 0.00 2 6 0.01 0.02 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 3 6 0.01 -0.02 -0.01 -0.02 0.03 0.02 0.00 0.00 0.00 4 6 0.01 -0.02 0.00 0.01 -0.01 -0.01 0.00 0.00 0.00 5 6 0.01 0.02 -0.01 0.02 0.03 -0.02 0.00 0.00 0.00 6 6 -0.02 0.00 0.01 -0.04 -0.04 0.05 0.00 0.00 0.00 7 6 -0.03 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.01 8 6 -0.03 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 9 8 0.03 0.00 -0.02 0.00 0.00 0.00 -0.02 -0.01 -0.02 10 8 0.03 0.00 -0.02 0.00 0.00 0.00 0.02 -0.01 0.02 11 6 -0.03 0.00 0.01 0.00 0.00 0.00 0.00 0.03 0.00 12 1 0.17 0.38 -0.15 0.16 0.36 -0.14 0.00 0.01 0.00 13 1 0.17 -0.38 -0.15 -0.16 0.36 0.14 0.00 0.01 0.00 14 1 -0.18 -0.02 0.37 -0.29 -0.05 0.46 -0.01 0.00 0.02 15 1 -0.18 0.02 0.37 0.29 -0.05 -0.46 0.01 0.00 -0.02 16 1 0.01 0.02 0.04 0.00 0.00 -0.01 -0.02 0.03 0.02 17 1 0.01 -0.02 0.04 0.00 0.00 0.01 0.01 0.03 -0.02 18 1 0.05 0.00 -0.01 0.00 -0.02 0.00 0.00 0.71 0.00 19 1 -0.04 0.00 0.05 0.00 0.02 0.00 0.00 -0.70 0.00 20 1 -0.02 0.03 0.05 0.01 -0.11 -0.05 0.00 -0.01 0.00 21 1 0.06 -0.29 -0.19 0.01 -0.06 -0.04 0.00 0.01 0.00 22 1 -0.02 -0.03 0.05 -0.01 -0.11 0.05 0.00 -0.01 0.00 23 1 0.06 0.29 -0.19 -0.01 -0.06 0.04 0.00 0.01 0.00 37 38 39 A A A Frequencies -- 1201.9773 1228.2949 1289.4796 Red. masses -- 1.7794 1.2338 1.0925 Frc consts -- 1.5147 1.0967 1.0703 IR Inten -- 201.3784 36.9074 3.1103 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.00 -0.04 0.01 -0.02 -0.02 0.00 -0.01 2 6 0.02 0.00 -0.01 0.04 0.00 0.00 -0.05 0.01 -0.03 3 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.01 4 6 0.02 0.00 -0.01 0.04 0.00 0.00 0.05 0.01 0.03 5 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 6 6 -0.02 -0.01 0.00 -0.04 -0.01 -0.02 0.02 0.00 0.01 7 6 -0.06 0.05 0.05 0.01 -0.02 -0.03 0.00 0.00 -0.01 8 6 -0.06 -0.05 0.05 0.01 0.02 -0.03 0.00 0.00 0.01 9 8 0.09 -0.02 -0.08 -0.04 0.01 0.04 0.00 0.00 0.00 10 8 0.09 0.02 -0.08 -0.04 -0.01 0.04 0.00 0.00 0.00 11 6 -0.09 0.00 0.06 0.03 0.00 -0.03 0.00 0.00 0.00 12 1 -0.10 -0.23 0.09 -0.05 -0.13 0.04 -0.02 -0.02 0.00 13 1 -0.10 0.23 0.09 -0.05 0.13 0.04 0.02 -0.02 0.00 14 1 0.10 -0.01 -0.16 0.10 -0.02 -0.01 0.01 0.01 -0.05 15 1 0.10 0.01 -0.16 0.10 0.02 -0.01 -0.01 0.01 0.05 16 1 -0.28 0.29 0.17 0.24 -0.18 -0.09 -0.02 0.03 0.01 17 1 -0.28 -0.29 0.17 0.24 0.18 -0.09 0.02 0.03 -0.01 18 1 0.03 0.00 0.02 0.02 0.00 -0.02 0.00 -0.02 0.00 19 1 -0.08 0.00 0.09 0.03 0.00 -0.03 0.00 0.01 0.00 20 1 -0.08 0.31 0.24 -0.10 0.39 0.32 0.04 -0.51 -0.21 21 1 0.03 -0.05 -0.05 0.06 -0.21 -0.20 -0.07 0.40 0.14 22 1 -0.08 -0.31 0.24 -0.10 -0.39 0.32 -0.04 -0.51 0.21 23 1 0.03 0.05 -0.05 0.06 0.21 -0.20 0.07 0.40 -0.13 40 41 42 A A A Frequencies -- 1302.8942 1310.9626 1360.9066 Red. masses -- 1.2653 1.9382 1.3195 Frc consts -- 1.2655 1.9626 1.4399 IR Inten -- 0.0063 5.1668 0.8513 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.04 -0.02 0.10 0.02 -0.01 -0.03 2 6 0.00 0.00 0.00 0.01 0.12 -0.08 0.02 0.08 -0.07 3 6 0.00 0.00 0.00 0.05 -0.05 -0.05 0.02 -0.03 -0.02 4 6 0.00 0.00 0.00 0.01 -0.12 -0.08 -0.02 0.08 0.07 5 6 0.00 0.00 0.00 0.05 0.05 -0.05 -0.02 -0.03 0.02 6 6 0.00 0.00 0.00 -0.04 0.02 0.10 -0.02 -0.01 0.03 7 6 -0.06 0.06 0.05 -0.02 0.02 -0.01 0.00 0.00 0.00 8 6 0.06 0.06 -0.05 -0.02 -0.02 -0.01 0.00 0.00 0.00 9 8 0.01 -0.03 -0.03 0.00 0.01 0.00 0.00 0.00 0.00 10 8 -0.01 -0.03 0.03 0.00 -0.01 0.00 0.00 0.00 0.00 11 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.01 -0.01 0.00 0.09 0.14 -0.09 0.10 0.23 -0.08 13 1 0.01 -0.01 0.00 0.09 -0.14 -0.09 -0.10 0.23 0.08 14 1 0.00 0.00 0.00 0.02 0.02 0.03 0.16 -0.01 -0.27 15 1 0.00 0.00 0.00 0.02 -0.02 0.03 -0.16 -0.01 0.27 16 1 0.38 -0.47 -0.23 0.15 -0.08 -0.04 0.00 0.00 0.00 17 1 -0.38 -0.47 0.23 0.15 0.08 -0.04 0.00 0.00 0.00 18 1 0.00 0.28 0.00 -0.01 0.00 0.00 0.00 -0.02 0.00 19 1 0.00 0.25 0.00 -0.01 0.00 0.03 0.00 -0.03 0.00 20 1 0.01 -0.03 -0.02 -0.08 0.22 0.17 0.08 -0.24 -0.18 21 1 -0.01 0.02 0.00 -0.09 0.42 0.34 0.06 -0.37 -0.28 22 1 -0.01 -0.03 0.02 -0.07 -0.22 0.17 -0.08 -0.24 0.18 23 1 0.01 0.02 0.00 -0.09 -0.42 0.34 -0.06 -0.37 0.28 43 44 45 A A A Frequencies -- 1394.7320 1447.7606 1456.6724 Red. masses -- 1.5802 2.5164 1.3340 Frc consts -- 1.8111 3.1076 1.6677 IR Inten -- 2.6608 75.9193 3.7977 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.04 0.09 -0.03 0.05 0.09 0.00 0.00 0.00 2 6 0.03 0.04 -0.09 0.00 -0.07 0.00 0.00 -0.01 0.00 3 6 -0.01 0.06 0.00 0.04 -0.06 -0.03 0.00 0.00 0.00 4 6 -0.03 0.04 0.09 0.00 0.07 0.00 0.00 -0.01 0.00 5 6 0.01 0.06 0.00 0.04 0.06 -0.03 0.00 0.00 0.00 6 6 0.04 -0.04 -0.09 -0.03 -0.05 0.09 0.00 0.00 0.00 7 6 0.00 0.00 0.00 -0.06 0.20 0.01 -0.04 0.03 0.03 8 6 0.00 0.00 0.00 -0.06 -0.20 0.01 0.04 0.03 -0.03 9 8 0.00 0.00 0.00 0.02 0.03 0.00 -0.04 -0.02 0.03 10 8 0.00 0.00 0.00 0.02 -0.03 0.00 0.04 -0.02 -0.03 11 6 0.00 0.01 0.00 -0.02 0.00 0.02 0.00 0.12 0.00 12 1 -0.20 -0.39 0.16 -0.03 -0.05 -0.01 0.00 0.01 -0.01 13 1 0.20 -0.39 -0.16 -0.03 0.05 -0.01 0.00 0.01 0.01 14 1 -0.21 -0.05 0.30 0.07 -0.03 -0.31 0.01 0.00 0.00 15 1 0.21 -0.05 -0.30 0.07 0.03 -0.31 -0.01 0.00 0.00 16 1 -0.01 0.00 -0.01 0.37 -0.15 -0.16 0.10 -0.14 -0.05 17 1 0.01 0.00 0.01 0.37 0.15 -0.16 -0.10 -0.14 0.05 18 1 0.00 -0.04 0.00 0.02 0.00 0.00 0.00 -0.70 0.00 19 1 0.00 -0.04 0.00 -0.02 0.00 -0.01 0.00 -0.64 0.00 20 1 0.07 -0.14 -0.10 0.02 -0.24 -0.17 0.02 0.02 -0.01 21 1 0.00 -0.22 -0.16 0.07 -0.20 -0.11 -0.02 0.05 0.00 22 1 -0.07 -0.14 0.10 0.02 0.24 -0.17 -0.03 0.02 0.01 23 1 0.00 -0.22 0.16 0.07 0.20 -0.11 0.02 0.05 0.00 46 47 48 A A A Frequencies -- 1475.1589 1503.9020 1524.8250 Red. masses -- 1.9646 1.0957 1.1683 Frc consts -- 2.5189 1.4602 1.6004 IR Inten -- 21.4452 1.2703 5.8952 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.00 0.11 0.01 -0.01 0.00 0.01 -0.01 -0.01 2 6 0.01 -0.02 -0.01 -0.01 0.04 0.03 -0.01 0.04 0.05 3 6 0.02 0.12 -0.03 -0.02 0.01 0.01 -0.01 0.02 0.01 4 6 0.01 0.02 -0.01 0.01 0.04 -0.03 -0.01 -0.04 0.05 5 6 0.02 -0.12 -0.03 0.02 0.01 -0.01 -0.01 -0.02 0.01 6 6 -0.09 0.00 0.11 -0.01 -0.01 0.00 0.01 0.01 -0.01 7 6 0.02 -0.09 0.00 0.00 0.00 0.00 -0.01 0.04 0.01 8 6 0.02 0.09 0.00 0.00 0.00 0.00 -0.01 -0.04 0.01 9 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 10 8 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 11 6 0.01 0.00 -0.01 0.00 0.01 0.00 0.01 0.00 0.00 12 1 0.20 0.24 -0.18 -0.01 -0.06 0.01 0.01 0.01 -0.01 13 1 0.20 -0.24 -0.18 0.01 -0.06 -0.01 0.01 -0.01 -0.01 14 1 0.31 0.00 -0.40 0.01 -0.01 -0.02 -0.01 0.01 0.04 15 1 0.31 0.00 -0.40 -0.01 -0.01 0.02 -0.01 -0.01 0.04 16 1 -0.13 0.05 0.07 0.01 -0.01 0.00 0.05 -0.02 -0.03 17 1 -0.13 -0.05 0.07 -0.01 -0.01 0.00 0.05 0.02 -0.03 18 1 -0.02 0.00 0.00 0.00 -0.03 0.00 -0.08 0.00 0.02 19 1 0.01 0.00 0.01 0.00 -0.04 0.00 -0.01 0.00 0.08 20 1 0.07 -0.02 -0.10 -0.36 -0.25 0.21 0.36 0.25 -0.20 21 1 0.00 -0.07 -0.18 0.23 -0.26 0.37 -0.23 0.25 -0.36 22 1 0.07 0.02 -0.10 0.36 -0.25 -0.21 0.36 -0.25 -0.20 23 1 0.00 0.07 -0.18 -0.23 -0.26 -0.37 -0.23 -0.25 -0.36 49 50 51 A A A Frequencies -- 1554.5446 1568.2402 1595.2884 Red. masses -- 4.1182 1.0961 3.7622 Frc consts -- 5.8636 1.5883 5.6411 IR Inten -- 9.2043 6.3351 1.9259 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.10 -0.07 0.00 0.00 0.00 -0.15 0.09 0.17 2 6 0.00 0.03 -0.02 0.00 0.01 0.00 0.02 0.00 -0.03 3 6 -0.09 0.28 0.07 0.00 0.00 0.00 0.16 -0.12 -0.16 4 6 0.00 -0.03 -0.02 0.00 -0.01 0.00 -0.02 0.00 0.03 5 6 -0.09 -0.28 0.07 0.00 0.00 0.00 -0.16 -0.12 0.16 6 6 0.07 0.10 -0.07 0.00 0.00 0.00 0.15 0.09 -0.17 7 6 -0.01 0.17 0.01 0.01 0.00 0.00 -0.01 0.00 0.00 8 6 -0.01 -0.17 0.01 0.01 0.00 0.00 0.01 0.00 0.00 9 8 0.01 0.02 0.00 -0.01 0.01 0.01 0.00 0.00 0.00 10 8 0.01 -0.02 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 11 6 -0.01 0.00 0.01 -0.06 0.00 0.06 0.00 0.00 0.00 12 1 0.19 0.26 -0.12 0.00 0.01 0.00 0.09 0.45 -0.04 13 1 0.19 -0.26 -0.12 0.00 -0.01 0.00 -0.09 0.45 0.04 14 1 0.07 0.11 -0.01 0.00 0.00 0.00 -0.14 0.11 0.25 15 1 0.07 -0.11 -0.01 0.00 0.00 0.00 0.14 0.11 -0.25 16 1 0.13 -0.07 -0.18 0.00 0.00 -0.01 0.02 0.00 0.01 17 1 0.13 0.07 -0.18 0.00 0.00 -0.01 -0.02 0.00 -0.01 18 1 -0.01 0.00 0.01 0.70 0.00 -0.12 0.00 0.00 0.00 19 1 -0.01 0.00 0.00 0.09 0.00 -0.68 0.00 0.00 0.00 20 1 -0.20 -0.02 0.18 0.04 0.03 -0.03 -0.10 -0.06 0.08 21 1 0.09 0.00 0.30 -0.03 0.04 -0.03 0.04 -0.01 0.21 22 1 -0.20 0.02 0.18 0.04 -0.03 -0.03 0.10 -0.06 -0.08 23 1 0.09 0.00 0.30 -0.03 -0.04 -0.03 -0.04 -0.01 -0.21 52 53 54 A A A Frequencies -- 3005.3398 3017.0474 3034.9975 Red. masses -- 1.0555 1.0723 1.0685 Frc consts -- 5.6170 5.7510 5.7988 IR Inten -- 111.4641 20.9263 71.2558 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 0.03 0.02 0.04 -0.02 -0.03 -0.04 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 -0.03 0.02 -0.04 -0.02 0.03 -0.04 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.03 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.02 0.00 15 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 16 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.19 0.00 0.82 0.00 0.00 0.00 0.01 0.00 0.05 19 1 -0.52 0.00 -0.11 0.00 0.00 0.00 0.02 0.00 0.00 20 1 -0.01 0.00 -0.01 0.46 -0.22 0.47 0.44 -0.21 0.45 21 1 0.03 0.01 -0.01 -0.15 -0.05 0.03 -0.21 -0.08 0.05 22 1 -0.01 0.00 -0.01 -0.46 -0.22 -0.47 0.44 0.21 0.45 23 1 0.03 -0.01 -0.01 0.15 -0.05 -0.03 -0.21 0.08 0.05 55 56 57 A A A Frequencies -- 3047.3888 3067.1603 3085.0510 Red. masses -- 1.1146 1.0917 1.0949 Frc consts -- 6.0987 6.0510 6.1396 IR Inten -- 78.3753 6.6645 35.0989 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 0.06 -0.02 -0.01 -0.06 0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 -0.06 -0.02 0.01 -0.06 -0.01 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.08 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.01 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 -0.03 0.00 15 1 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.03 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.10 0.00 0.51 0.00 0.00 0.00 -0.01 0.00 -0.06 19 1 0.83 0.00 0.15 0.00 0.00 0.00 -0.03 0.00 -0.01 20 1 -0.01 0.00 -0.01 0.08 -0.05 0.10 0.14 -0.08 0.16 21 1 0.04 0.02 -0.01 0.62 0.24 -0.18 0.60 0.24 -0.18 22 1 -0.01 0.00 -0.01 -0.08 -0.05 -0.10 0.14 0.08 0.16 23 1 0.04 -0.02 -0.01 -0.62 0.24 0.18 0.60 -0.24 -0.18 58 59 60 A A A Frequencies -- 3152.0576 3157.4403 3170.3717 Red. masses -- 1.0841 1.0874 1.0924 Frc consts -- 6.3460 6.3874 6.4690 IR Inten -- 5.3668 4.6996 44.0648 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 0.00 -0.01 0.05 0.00 0.01 -0.04 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.02 0.02 -0.03 -0.01 -0.01 0.02 -0.02 -0.02 0.03 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.02 0.02 0.03 -0.01 0.01 0.02 0.02 -0.02 -0.03 6 6 -0.01 -0.04 0.00 -0.01 -0.05 0.00 -0.01 -0.04 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.24 -0.24 -0.34 0.15 -0.15 -0.21 -0.26 0.25 0.37 13 1 -0.24 -0.24 0.34 0.15 0.15 -0.21 0.26 0.25 -0.37 14 1 0.05 0.51 0.05 0.07 0.63 0.06 0.05 0.47 0.04 15 1 -0.05 0.51 -0.05 0.07 -0.63 0.06 -0.05 0.47 -0.04 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.00 -0.01 21 1 0.02 0.01 -0.01 0.03 0.01 -0.01 0.01 0.00 -0.01 22 1 0.00 0.00 0.00 -0.01 0.00 -0.01 0.01 0.00 0.01 23 1 -0.02 0.01 0.01 0.03 -0.01 -0.01 -0.01 0.00 0.01 61 62 63 A A A Frequencies -- 3184.5160 3285.0723 3302.0295 Red. masses -- 1.0976 1.0898 1.1014 Frc consts -- 6.5584 6.9291 7.0754 IR Inten -- 28.1413 0.0122 1.4081 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 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 0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.02 0.04 -0.05 -0.02 -0.04 0.05 8 6 0.00 0.00 0.00 -0.02 0.04 0.05 -0.02 0.04 0.05 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.32 0.32 0.45 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.32 -0.32 0.45 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.03 0.29 0.02 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.03 -0.29 0.02 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 -0.18 -0.43 0.53 0.18 0.43 -0.53 17 1 0.00 0.00 0.00 0.18 -0.43 -0.53 0.18 -0.43 -0.53 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 19 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 20 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.01 0.00 -0.01 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 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 8 and mass 15.99491 Atom 11 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 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 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 944.094031778.550371899.15178 X 0.99987 0.00000 -0.01615 Y 0.00000 1.00000 0.00002 Z 0.01615 -0.00002 0.99987 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09174 0.04870 0.04561 Rotational constants (GHZ): 1.91161 1.01473 0.95029 1 imaginary frequencies ignored. Zero-point vibrational energy 507720.1 (Joules/Mol) 121.34801 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 143.11 177.22 195.18 251.13 291.80 (Kelvin) 352.64 402.19 533.20 730.95 776.23 853.90 856.28 1018.32 1072.39 1121.25 1168.17 1197.56 1204.59 1225.49 1258.57 1326.37 1361.77 1381.20 1384.00 1446.49 1454.44 1466.90 1506.37 1536.44 1572.08 1593.45 1657.65 1695.66 1696.37 1729.08 1729.38 1767.24 1855.27 1874.57 1886.18 1958.04 2006.71 2083.00 2095.82 2122.42 2163.78 2193.88 2236.64 2256.35 2295.26 4324.01 4340.85 4366.68 4384.51 4412.95 4438.69 4535.10 4542.85 4561.45 4581.80 4726.48 4750.88 Zero-point correction= 0.193380 (Hartree/Particle) Thermal correction to Energy= 0.202701 Thermal correction to Enthalpy= 0.203645 Thermal correction to Gibbs Free Energy= 0.158970 Sum of electronic and zero-point Energies= -500.313185 Sum of electronic and thermal Energies= -500.303864 Sum of electronic and thermal Enthalpies= -500.302920 Sum of electronic and thermal Free Energies= -500.347595 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.197 36.701 94.025 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.546 Vibrational 125.419 30.739 23.511 Vibration 1 0.604 1.949 3.465 Vibration 2 0.610 1.930 3.050 Vibration 3 0.613 1.918 2.864 Vibration 4 0.627 1.874 2.386 Vibration 5 0.639 1.836 2.107 Vibration 6 0.660 1.771 1.766 Vibration 7 0.680 1.711 1.537 Vibration 8 0.743 1.533 1.077 Vibration 9 0.863 1.232 0.638 Vibration 10 0.895 1.163 0.566 Vibration 11 0.951 1.046 0.461 Vibration 12 0.953 1.042 0.458 Q Log10(Q) Ln(Q) Total Bot 0.756513D-73 -73.121183 -168.367747 Total V=0 0.672073D+16 15.827417 36.443973 Vib (Bot) 0.160535D-86 -86.794430 -199.851560 Vib (Bot) 1 0.206357D+01 0.314619 0.724437 Vib (Bot) 2 0.165789D+01 0.219556 0.505546 Vib (Bot) 3 0.150061D+01 0.176267 0.405870 Vib (Bot) 4 0.115286D+01 0.061775 0.142242 Vib (Bot) 5 0.982090D+00 -0.007849 -0.018072 Vib (Bot) 6 0.798142D+00 -0.097920 -0.225469 Vib (Bot) 7 0.687956D+00 -0.162440 -0.374031 Vib (Bot) 8 0.491067D+00 -0.308859 -0.711174 Vib (Bot) 9 0.321193D+00 -0.493235 -1.135715 Vib (Bot) 10 0.293803D+00 -0.531943 -1.224845 Vib (Bot) 11 0.253279D+00 -0.596401 -1.373263 Vib (Bot) 12 0.252147D+00 -0.598347 -1.377745 Vib (V=0) 0.142617D+03 2.154170 4.960160 Vib (V=0) 1 0.262328D+01 0.418845 0.964425 Vib (V=0) 2 0.223165D+01 0.348625 0.802740 Vib (V=0) 3 0.208171D+01 0.318421 0.733192 Vib (V=0) 4 0.175661D+01 0.244676 0.563388 Vib (V=0) 5 0.160204D+01 0.204674 0.471280 Vib (V=0) 6 0.144182D+01 0.158912 0.365908 Vib (V=0) 7 0.135046D+01 0.130482 0.300446 Vib (V=0) 8 0.120082D+01 0.079477 0.183004 Vib (V=0) 9 0.109428D+01 0.039127 0.090093 Vib (V=0) 10 0.107993D+01 0.033396 0.076898 Vib (V=0) 11 0.106049D+01 0.025507 0.058732 Vib (V=0) 12 0.105998D+01 0.025298 0.058250 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.639244D+06 5.805667 13.368042 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001763 0.000002308 -0.000000220 2 6 0.000000488 -0.000000493 -0.000000789 3 6 0.000002208 -0.000001511 0.000003325 4 6 0.000000017 -0.000000271 0.000002558 5 6 -0.000002860 -0.000000025 -0.000000829 6 6 0.000002903 0.000000409 0.000001265 7 6 0.000000351 -0.000000380 -0.000002626 8 6 -0.000006255 0.000001339 -0.000000800 9 8 0.000001164 0.000004675 -0.000002276 10 8 0.000000514 -0.000005678 0.000000404 11 6 0.000004889 -0.000000713 0.000002144 12 1 0.000000393 -0.000000218 -0.000000027 13 1 0.000000529 0.000000082 -0.000000286 14 1 -0.000000729 0.000000085 -0.000001176 15 1 0.000001024 0.000000279 -0.000001385 16 1 -0.000001352 0.000000241 0.000000650 17 1 -0.000000788 0.000000628 -0.000000197 18 1 -0.000000592 -0.000000371 -0.000000098 19 1 -0.000000198 -0.000000375 -0.000000496 20 1 0.000000896 0.000000185 0.000001051 21 1 -0.000000247 0.000000866 -0.000001637 22 1 -0.000000918 -0.000000271 0.000000001 23 1 0.000000326 -0.000000791 0.000001445 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006255 RMS 0.000001750 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000004886 RMS 0.000000791 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03205 0.00086 0.00113 0.00179 0.00432 Eigenvalues --- 0.00516 0.01271 0.01370 0.01440 0.01592 Eigenvalues --- 0.01682 0.01854 0.02075 0.02139 0.02219 Eigenvalues --- 0.02552 0.02656 0.03057 0.03247 0.03609 Eigenvalues --- 0.03929 0.04118 0.04558 0.04610 0.04894 Eigenvalues --- 0.05118 0.05191 0.05674 0.05846 0.06330 Eigenvalues --- 0.06772 0.07099 0.08788 0.09227 0.11151 Eigenvalues --- 0.11733 0.12331 0.12572 0.15396 0.16267 Eigenvalues --- 0.18245 0.18670 0.23211 0.24159 0.26765 Eigenvalues --- 0.27519 0.29608 0.29934 0.30742 0.32053 Eigenvalues --- 0.32434 0.32848 0.34467 0.35258 0.35280 Eigenvalues --- 0.35450 0.35519 0.36476 0.38066 0.38243 Eigenvalues --- 0.41087 0.41557 0.43793 Eigenvectors required to have negative eigenvalues: R15 R3 D73 D75 D82 1 -0.56522 -0.56517 -0.16927 0.16926 0.14473 D79 D70 D74 R17 D53 1 -0.14471 -0.11798 0.11796 0.11512 -0.11065 Angle between quadratic step and forces= 77.67 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00006566 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86269 0.00000 0.00000 0.00000 0.00000 2.86269 R2 2.62093 0.00000 0.00000 -0.00001 -0.00001 2.62092 R3 4.36865 0.00000 0.00000 -0.00012 -0.00012 4.36853 R4 2.05678 0.00000 0.00000 0.00000 0.00000 2.05678 R5 2.94361 0.00000 0.00000 0.00001 0.00001 2.94362 R6 2.07483 0.00000 0.00000 0.00000 0.00000 2.07483 R7 2.06895 0.00000 0.00000 0.00000 0.00000 2.06895 R8 2.65862 0.00000 0.00000 0.00000 0.00000 2.65862 R9 2.05509 0.00000 0.00000 0.00000 0.00000 2.05509 R10 2.86269 0.00000 0.00000 0.00000 0.00000 2.86269 R11 2.07483 0.00000 0.00000 0.00000 0.00000 2.07483 R12 2.06895 0.00000 0.00000 0.00000 0.00000 2.06895 R13 2.62092 0.00000 0.00000 0.00000 0.00000 2.62092 R14 2.05509 0.00000 0.00000 0.00000 0.00000 2.05509 R15 4.36838 0.00000 0.00000 0.00014 0.00014 4.36852 R16 2.05678 0.00000 0.00000 0.00000 0.00000 2.05678 R17 2.62613 0.00000 0.00000 0.00000 0.00000 2.62613 R18 2.63215 0.00000 0.00000 0.00001 0.00001 2.63216 R19 2.03489 0.00000 0.00000 0.00000 0.00000 2.03489 R20 2.63215 0.00000 0.00000 0.00001 0.00001 2.63216 R21 2.03489 0.00000 0.00000 0.00000 0.00000 2.03489 R22 2.69254 0.00000 0.00000 0.00002 0.00002 2.69256 R23 2.69255 0.00000 0.00000 0.00001 0.00001 2.69256 R24 2.07684 0.00000 0.00000 0.00000 0.00000 2.07684 R25 2.07524 0.00000 0.00000 -0.00001 -0.00001 2.07524 R26 4.43100 0.00000 0.00000 -0.00033 -0.00033 4.43067 R27 4.43070 0.00000 0.00000 -0.00003 -0.00003 4.43067 A1 2.09808 0.00000 0.00000 -0.00002 -0.00002 2.09806 A2 1.63567 0.00000 0.00000 0.00009 0.00009 1.63575 A3 2.01692 0.00000 0.00000 0.00001 0.00001 2.01692 A4 1.72883 0.00000 0.00000 0.00000 0.00000 1.72883 A5 2.08015 0.00000 0.00000 0.00000 0.00000 2.08015 A6 1.73984 0.00000 0.00000 -0.00006 -0.00006 1.73978 A7 1.96740 0.00000 0.00000 0.00000 0.00000 1.96740 A8 1.87877 0.00000 0.00000 -0.00003 -0.00003 1.87875 A9 1.91047 0.00000 0.00000 0.00002 0.00002 1.91049 A10 1.90773 0.00000 0.00000 -0.00001 -0.00001 1.90772 A11 1.94952 0.00000 0.00000 0.00000 0.00000 1.94953 A12 1.84454 0.00000 0.00000 0.00000 0.00000 1.84455 A13 2.06724 0.00000 0.00000 -0.00001 -0.00001 2.06723 A14 2.09919 0.00000 0.00000 0.00000 0.00000 2.09919 A15 2.09121 0.00000 0.00000 0.00000 0.00000 2.09121 A16 1.96741 0.00000 0.00000 -0.00001 -0.00001 1.96740 A17 1.90772 0.00000 0.00000 0.00000 0.00000 1.90772 A18 1.94951 0.00000 0.00000 0.00001 0.00001 1.94953 A19 1.87872 0.00000 0.00000 0.00003 0.00003 1.87875 A20 1.91052 0.00000 0.00000 -0.00002 -0.00002 1.91049 A21 1.84455 0.00000 0.00000 -0.00001 -0.00001 1.84455 A22 2.06723 0.00000 0.00000 0.00000 0.00000 2.06723 A23 2.09121 0.00000 0.00000 0.00000 0.00000 2.09121 A24 2.09920 0.00000 0.00000 -0.00001 -0.00001 2.09919 A25 2.09803 0.00000 0.00000 0.00003 0.00003 2.09806 A26 1.63579 0.00000 0.00000 -0.00004 -0.00004 1.63576 A27 2.01691 0.00000 0.00000 0.00001 0.00001 2.01692 A28 1.72887 0.00000 0.00000 -0.00004 -0.00004 1.72883 A29 2.08016 0.00000 0.00000 -0.00001 -0.00001 2.08015 A30 1.73976 0.00000 0.00000 0.00001 0.00001 1.73977 A31 1.86446 0.00000 0.00000 0.00001 0.00001 1.86447 A32 1.86391 0.00000 0.00000 0.00002 0.00002 1.86393 A33 1.54413 0.00000 0.00000 -0.00001 -0.00001 1.54412 A34 1.90213 0.00000 0.00000 0.00001 0.00001 1.90214 A35 2.21611 0.00000 0.00000 -0.00001 -0.00001 2.21611 A36 1.99798 0.00000 0.00000 -0.00001 -0.00001 1.99797 A37 1.86449 0.00000 0.00000 -0.00002 -0.00002 1.86448 A38 1.86388 0.00000 0.00000 0.00005 0.00005 1.86392 A39 1.54416 0.00000 0.00000 -0.00004 -0.00004 1.54412 A40 1.90214 0.00000 0.00000 0.00000 0.00000 1.90214 A41 2.21609 0.00000 0.00000 0.00002 0.00002 2.21611 A42 1.99797 0.00000 0.00000 0.00000 0.00000 1.99797 A43 1.86598 0.00000 0.00000 -0.00001 -0.00001 1.86597 A44 1.86598 0.00000 0.00000 -0.00002 -0.00002 1.86597 A45 1.87364 0.00000 0.00000 0.00000 0.00000 1.87364 A46 1.91812 0.00000 0.00000 0.00000 0.00000 1.91812 A47 1.91690 0.00000 0.00000 0.00000 0.00000 1.91690 A48 1.91812 0.00000 0.00000 0.00000 0.00000 1.91812 A49 1.91690 0.00000 0.00000 0.00000 0.00000 1.91690 A50 1.91965 0.00000 0.00000 0.00001 0.00001 1.91966 A51 1.82258 0.00000 0.00000 0.00007 0.00007 1.82265 A52 1.82248 0.00000 0.00000 0.00017 0.00017 1.82265 A53 1.05834 0.00000 0.00000 0.00006 0.00006 1.05840 A54 2.15490 0.00000 0.00000 0.00002 0.00002 2.15493 A55 2.15506 0.00000 0.00000 -0.00013 -0.00013 2.15493 D1 -0.57082 0.00000 0.00000 -0.00014 -0.00014 -0.57096 D2 1.53438 0.00000 0.00000 -0.00016 -0.00016 1.53421 D3 -2.75195 0.00000 0.00000 -0.00016 -0.00016 -2.75211 D4 1.22212 0.00000 0.00000 -0.00009 -0.00009 1.22203 D5 -2.95587 0.00000 0.00000 -0.00011 -0.00011 -2.95598 D6 -0.95901 0.00000 0.00000 -0.00011 -0.00011 -0.95912 D7 3.01263 0.00000 0.00000 -0.00011 -0.00011 3.01251 D8 -1.16536 0.00000 0.00000 -0.00014 -0.00014 -1.16549 D9 0.83150 0.00000 0.00000 -0.00014 -0.00014 0.83137 D10 0.60274 0.00000 0.00000 0.00004 0.00004 0.60278 D11 -2.78016 0.00000 0.00000 0.00000 0.00000 -2.78016 D12 -1.13762 0.00000 0.00000 -0.00006 -0.00006 -1.13768 D13 1.76267 0.00000 0.00000 -0.00010 -0.00010 1.76257 D14 -2.99653 0.00000 0.00000 0.00001 0.00001 -2.99651 D15 -0.09623 0.00000 0.00000 -0.00003 -0.00003 -0.09626 D16 -1.13287 0.00000 0.00000 0.00004 0.00004 -1.13283 D17 0.90051 0.00000 0.00000 0.00006 0.00006 0.90057 D18 2.91012 0.00000 0.00000 0.00005 0.00005 2.91017 D19 0.98591 0.00000 0.00000 0.00003 0.00003 0.98594 D20 3.01929 0.00000 0.00000 0.00005 0.00005 3.01935 D21 -1.25428 0.00000 0.00000 0.00004 0.00004 -1.25424 D22 3.11307 0.00000 0.00000 0.00002 0.00002 3.11309 D23 -1.13673 0.00000 0.00000 0.00004 0.00004 -1.13669 D24 0.87288 0.00000 0.00000 0.00003 0.00003 0.87291 D25 -0.00018 0.00000 0.00000 0.00017 0.00017 0.00000 D26 2.08830 0.00000 0.00000 0.00020 0.00020 2.08850 D27 -2.15991 0.00000 0.00000 0.00020 0.00020 -2.15971 D28 -2.08872 0.00000 0.00000 0.00021 0.00021 -2.08851 D29 -0.00024 0.00000 0.00000 0.00023 0.00023 0.00000 D30 2.03474 0.00000 0.00000 0.00024 0.00024 2.03497 D31 2.15949 0.00000 0.00000 0.00021 0.00021 2.15970 D32 -2.03521 0.00000 0.00000 0.00023 0.00023 -2.03498 D33 -0.00024 0.00000 0.00000 0.00024 0.00024 0.00000 D34 1.77490 0.00000 0.00000 -0.00016 -0.00016 1.77475 D35 -0.41654 0.00000 0.00000 -0.00018 -0.00018 -0.41673 D36 -2.48949 0.00000 0.00000 -0.00018 -0.00018 -2.48966 D37 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D38 2.90140 0.00000 0.00000 -0.00002 -0.00002 2.90138 D39 -2.90143 0.00000 0.00000 0.00005 0.00005 -2.90138 D40 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D41 0.57110 0.00000 0.00000 -0.00013 -0.00013 0.57097 D42 -1.22195 0.00000 0.00000 -0.00007 -0.00007 -1.22203 D43 -3.01245 0.00000 0.00000 -0.00007 -0.00007 -3.01251 D44 -1.53406 0.00000 0.00000 -0.00014 -0.00014 -1.53421 D45 2.95607 0.00000 0.00000 -0.00008 -0.00008 2.95598 D46 1.16557 0.00000 0.00000 -0.00008 -0.00008 1.16550 D47 2.75226 0.00000 0.00000 -0.00014 -0.00014 2.75212 D48 0.95920 0.00000 0.00000 -0.00008 -0.00008 0.95912 D49 -0.83129 0.00000 0.00000 -0.00007 -0.00007 -0.83136 D50 0.41685 0.00000 0.00000 -0.00012 -0.00012 0.41673 D51 -1.77464 0.00000 0.00000 -0.00010 -0.00010 -1.77474 D52 2.48979 0.00000 0.00000 -0.00012 -0.00012 2.48967 D53 -0.60281 0.00000 0.00000 0.00003 0.00003 -0.60278 D54 1.13772 0.00000 0.00000 -0.00003 -0.00003 1.13768 D55 2.99656 0.00000 0.00000 -0.00004 -0.00004 2.99651 D56 2.78010 0.00000 0.00000 0.00006 0.00006 2.78016 D57 -1.76256 0.00000 0.00000 0.00000 0.00000 -1.76256 D58 0.09628 0.00000 0.00000 -0.00001 -0.00001 0.09627 D59 1.13281 0.00000 0.00000 0.00002 0.00002 1.13283 D60 -0.90058 0.00000 0.00000 0.00001 0.00001 -0.90057 D61 -2.91020 0.00000 0.00000 0.00002 0.00002 -2.91017 D62 -0.98596 0.00000 0.00000 0.00001 0.00001 -0.98594 D63 -3.01935 0.00000 0.00000 0.00000 0.00000 -3.01935 D64 1.25422 0.00000 0.00000 0.00001 0.00001 1.25424 D65 -3.11312 0.00000 0.00000 0.00003 0.00003 -3.11309 D66 1.13667 0.00000 0.00000 0.00002 0.00002 1.13669 D67 -0.87294 0.00000 0.00000 0.00003 0.00003 -0.87291 D68 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D69 2.00782 0.00000 0.00000 0.00003 0.00003 2.00786 D70 -1.76486 0.00000 0.00000 0.00005 0.00005 -1.76480 D71 -2.00781 0.00000 0.00000 -0.00004 -0.00004 -2.00786 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 2.51050 0.00000 0.00000 0.00002 0.00002 2.51052 D74 1.76483 0.00000 0.00000 -0.00002 -0.00002 1.76480 D75 -2.51055 0.00000 0.00000 0.00002 0.00002 -2.51052 D76 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D77 -1.90959 0.00000 0.00000 0.00007 0.00007 -1.90952 D78 0.09860 0.00000 0.00000 0.00010 0.00010 0.09869 D79 2.69581 0.00000 0.00000 0.00008 0.00008 2.69589 D80 1.90961 0.00000 0.00000 -0.00009 -0.00009 1.90952 D81 -0.09859 0.00000 0.00000 -0.00010 -0.00010 -0.09869 D82 -2.69576 0.00000 0.00000 -0.00012 -0.00012 -2.69589 D83 0.15779 0.00000 0.00000 0.00016 0.00016 0.15795 D84 -1.92782 0.00000 0.00000 0.00016 0.00016 -1.92765 D85 2.24124 0.00000 0.00000 0.00015 0.00015 2.24140 D86 -0.15779 0.00000 0.00000 -0.00015 -0.00015 -0.15795 D87 1.92781 0.00000 0.00000 -0.00016 -0.00016 1.92765 D88 -2.24125 0.00000 0.00000 -0.00015 -0.00015 -2.24140 D89 0.48081 0.00000 0.00000 -0.00006 -0.00006 0.48075 D90 1.57743 0.00000 0.00000 0.00004 0.00004 1.57747 D91 -1.57743 0.00000 0.00000 -0.00005 -0.00005 -1.57747 D92 -0.48081 0.00000 0.00000 0.00005 0.00005 -0.48075 D93 2.59329 0.00000 0.00000 -0.00005 -0.00005 2.59323 D94 -2.59328 0.00000 0.00000 0.00005 0.00005 -2.59323 D95 1.27087 0.00000 0.00000 0.00020 0.00020 1.27106 D96 -0.45082 0.00000 0.00000 0.00002 0.00002 -0.45080 D97 -1.27117 0.00000 0.00000 0.00010 0.00010 -1.27107 D98 0.45069 0.00000 0.00000 0.00010 0.00010 0.45080 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000299 0.001800 YES RMS Displacement 0.000066 0.001200 YES Predicted change in Energy=-1.318075D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5149 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3869 -DE/DX = 0.0 ! ! R3 R(1,7) 2.3118 -DE/DX = 0.0 ! ! R4 R(1,15) 1.0884 -DE/DX = 0.0 ! ! R5 R(2,4) 1.5577 -DE/DX = 0.0 ! ! R6 R(2,22) 1.098 -DE/DX = 0.0 ! ! R7 R(2,23) 1.0948 -DE/DX = 0.0 ! ! R8 R(3,5) 1.4069 -DE/DX = 0.0 ! ! R9 R(3,13) 1.0875 -DE/DX = 0.0 ! ! R10 R(4,6) 1.5149 -DE/DX = 0.0 ! ! R11 R(4,20) 1.098 -DE/DX = 0.0 ! ! R12 R(4,21) 1.0948 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3869 -DE/DX = 0.0 ! ! R14 R(5,12) 1.0875 -DE/DX = 0.0 ! ! R15 R(6,8) 2.3116 -DE/DX = 0.0 ! ! R16 R(6,14) 1.0884 -DE/DX = 0.0 ! ! R17 R(7,8) 1.3897 -DE/DX = 0.0 ! ! R18 R(7,10) 1.3929 -DE/DX = 0.0 ! ! R19 R(7,16) 1.0768 -DE/DX = 0.0 ! ! R20 R(8,9) 1.3929 -DE/DX = 0.0 ! ! R21 R(8,17) 1.0768 -DE/DX = 0.0 ! ! R22 R(9,11) 1.4248 -DE/DX = 0.0 ! ! R23 R(10,11) 1.4248 -DE/DX = 0.0 ! ! R24 R(11,18) 1.099 -DE/DX = 0.0 ! ! R25 R(11,19) 1.0982 -DE/DX = 0.0 ! ! R26 R(18,21) 2.3448 -DE/DX = 0.0 ! ! R27 R(18,23) 2.3446 -DE/DX = 0.0 ! ! A1 A(2,1,3) 120.2114 -DE/DX = 0.0 ! ! A2 A(2,1,7) 93.7167 -DE/DX = 0.0 ! ! A3 A(2,1,15) 115.5607 -DE/DX = 0.0 ! ! A4 A(3,1,7) 99.0547 -DE/DX = 0.0 ! ! A5 A(3,1,15) 119.1838 -DE/DX = 0.0 ! ! A6 A(7,1,15) 99.6853 -DE/DX = 0.0 ! ! A7 A(1,2,4) 112.7237 -DE/DX = 0.0 ! ! A8 A(1,2,22) 107.6458 -DE/DX = 0.0 ! ! A9 A(1,2,23) 109.462 -DE/DX = 0.0 ! ! A10 A(4,2,22) 109.3048 -DE/DX = 0.0 ! ! A11 A(4,2,23) 111.6995 -DE/DX = 0.0 ! ! A12 A(22,2,23) 105.6846 -DE/DX = 0.0 ! ! A13 A(1,3,5) 118.4442 -DE/DX = 0.0 ! ! A14 A(1,3,13) 120.2745 -DE/DX = 0.0 ! ! A15 A(5,3,13) 119.8176 -DE/DX = 0.0 ! ! A16 A(2,4,6) 112.7245 -DE/DX = 0.0 ! ! A17 A(2,4,20) 109.3044 -DE/DX = 0.0 ! ! A18 A(2,4,21) 111.6989 -DE/DX = 0.0 ! ! A19 A(6,4,20) 107.6428 -DE/DX = 0.0 ! ! A20 A(6,4,21) 109.4646 -DE/DX = 0.0 ! ! A21 A(20,4,21) 105.6851 -DE/DX = 0.0 ! ! A22 A(3,5,6) 118.4435 -DE/DX = 0.0 ! ! A23 A(3,5,12) 119.8175 -DE/DX = 0.0 ! ! A24 A(6,5,12) 120.275 -DE/DX = 0.0 ! ! A25 A(4,6,5) 120.2085 -DE/DX = 0.0 ! ! A26 A(4,6,8) 93.724 -DE/DX = 0.0 ! ! A27 A(4,6,14) 115.5604 -DE/DX = 0.0 ! ! A28 A(5,6,8) 99.057 -DE/DX = 0.0 ! ! A29 A(5,6,14) 119.1845 -DE/DX = 0.0 ! ! A30 A(8,6,14) 99.6811 -DE/DX = 0.0 ! ! A31 A(1,7,8) 106.8258 -DE/DX = 0.0 ! ! A32 A(1,7,10) 106.794 -DE/DX = 0.0 ! ! A33 A(1,7,16) 88.4723 -DE/DX = 0.0 ! ! A34 A(8,7,10) 108.984 -DE/DX = 0.0 ! ! A35 A(8,7,16) 126.974 -DE/DX = 0.0 ! ! A36 A(10,7,16) 114.4757 -DE/DX = 0.0 ! ! A37 A(6,8,7) 106.8275 -DE/DX = 0.0 ! ! A38 A(6,8,9) 106.7922 -DE/DX = 0.0 ! ! A39 A(6,8,17) 88.4741 -DE/DX = 0.0 ! ! A40 A(7,8,9) 108.9845 -DE/DX = 0.0 ! ! A41 A(7,8,17) 126.9725 -DE/DX = 0.0 ! ! A42 A(9,8,17) 114.4753 -DE/DX = 0.0 ! ! A43 A(8,9,11) 106.9126 -DE/DX = 0.0 ! ! A44 A(7,10,11) 106.9128 -DE/DX = 0.0 ! ! A45 A(9,11,10) 107.3517 -DE/DX = 0.0 ! ! A46 A(9,11,18) 109.9004 -DE/DX = 0.0 ! ! A47 A(9,11,19) 109.8305 -DE/DX = 0.0 ! ! A48 A(10,11,18) 109.9004 -DE/DX = 0.0 ! ! A49 A(10,11,19) 109.8303 -DE/DX = 0.0 ! ! A50 A(18,11,19) 109.9877 -DE/DX = 0.0 ! ! A51 A(11,18,21) 104.4263 -DE/DX = 0.0 ! ! A52 A(11,18,23) 104.4204 -DE/DX = 0.0 ! ! A53 A(21,18,23) 60.6384 -DE/DX = 0.0 ! ! A54 A(4,21,18) 123.4667 -DE/DX = 0.0 ! ! A55 A(2,23,18) 123.4757 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) -32.7058 -DE/DX = 0.0 ! ! D2 D(3,1,2,22) 87.9133 -DE/DX = 0.0 ! ! D3 D(3,1,2,23) -157.6751 -DE/DX = 0.0 ! ! D4 D(7,1,2,4) 70.0221 -DE/DX = 0.0 ! ! D5 D(7,1,2,22) -169.3587 -DE/DX = 0.0 ! ! D6 D(7,1,2,23) -54.9471 -DE/DX = 0.0 ! ! D7 D(15,1,2,4) 172.6109 -DE/DX = 0.0 ! ! D8 D(15,1,2,22) -66.77 -DE/DX = 0.0 ! ! D9 D(15,1,2,23) 47.6416 -DE/DX = 0.0 ! ! D10 D(2,1,3,5) 34.5343 -DE/DX = 0.0 ! ! D11 D(2,1,3,13) -159.2913 -DE/DX = 0.0 ! ! D12 D(7,1,3,5) -65.1811 -DE/DX = 0.0 ! ! D13 D(7,1,3,13) 100.9934 -DE/DX = 0.0 ! ! D14 D(15,1,3,5) -171.6883 -DE/DX = 0.0 ! ! D15 D(15,1,3,13) -5.5138 -DE/DX = 0.0 ! ! D16 D(2,1,7,8) -64.9086 -DE/DX = 0.0 ! ! D17 D(2,1,7,10) 51.5955 -DE/DX = 0.0 ! ! D18 D(2,1,7,16) 166.7379 -DE/DX = 0.0 ! ! D19 D(3,1,7,8) 56.4885 -DE/DX = 0.0 ! ! D20 D(3,1,7,10) 172.9926 -DE/DX = 0.0 ! ! D21 D(3,1,7,16) -71.865 -DE/DX = 0.0 ! ! D22 D(15,1,7,8) 178.3659 -DE/DX = 0.0 ! ! D23 D(15,1,7,10) -65.13 -DE/DX = 0.0 ! ! D24 D(15,1,7,16) 50.0124 -DE/DX = 0.0 ! ! D25 D(1,2,4,6) -0.0101 -DE/DX = 0.0 ! ! D26 D(1,2,4,20) 119.6509 -DE/DX = 0.0 ! ! D27 D(1,2,4,21) -123.7536 -DE/DX = 0.0 ! ! D28 D(22,2,4,6) -119.6746 -DE/DX = 0.0 ! ! D29 D(22,2,4,20) -0.0136 -DE/DX = 0.0 ! ! D30 D(22,2,4,21) 116.5819 -DE/DX = 0.0 ! ! D31 D(23,2,4,6) 123.7299 -DE/DX = 0.0 ! ! D32 D(23,2,4,20) -116.6091 -DE/DX = 0.0 ! ! D33 D(23,2,4,21) -0.0136 -DE/DX = 0.0 ! ! D34 D(1,2,23,18) 101.6945 -DE/DX = 0.0 ! ! D35 D(4,2,23,18) -23.8662 -DE/DX = 0.0 ! ! D36 D(22,2,23,18) -142.6371 -DE/DX = 0.0 ! ! D37 D(1,3,5,6) -0.0006 -DE/DX = 0.0 ! ! D38 D(1,3,5,12) 166.2381 -DE/DX = 0.0 ! ! D39 D(13,3,5,6) -166.2399 -DE/DX = 0.0 ! ! D40 D(13,3,5,12) -0.0012 -DE/DX = 0.0 ! ! D41 D(2,4,6,5) 32.7217 -DE/DX = 0.0 ! ! D42 D(2,4,6,8) -70.0128 -DE/DX = 0.0 ! ! D43 D(2,4,6,14) -172.6004 -DE/DX = 0.0 ! ! D44 D(20,4,6,5) -87.8954 -DE/DX = 0.0 ! ! D45 D(20,4,6,8) 169.3701 -DE/DX = 0.0 ! ! D46 D(20,4,6,14) 66.7824 -DE/DX = 0.0 ! ! D47 D(21,4,6,5) 157.6927 -DE/DX = 0.0 ! ! D48 D(21,4,6,8) 54.9581 -DE/DX = 0.0 ! ! D49 D(21,4,6,14) -47.6295 -DE/DX = 0.0 ! ! D50 D(2,4,21,18) 23.8838 -DE/DX = 0.0 ! ! D51 D(6,4,21,18) -101.6793 -DE/DX = 0.0 ! ! D52 D(20,4,21,18) 142.6542 -DE/DX = 0.0 ! ! D53 D(3,5,6,4) -34.5383 -DE/DX = 0.0 ! ! D54 D(3,5,6,8) 65.1863 -DE/DX = 0.0 ! ! D55 D(3,5,6,14) 171.6902 -DE/DX = 0.0 ! ! D56 D(12,5,6,4) 159.2879 -DE/DX = 0.0 ! ! D57 D(12,5,6,8) -100.9875 -DE/DX = 0.0 ! ! D58 D(12,5,6,14) 5.5164 -DE/DX = 0.0 ! ! D59 D(4,6,8,7) 64.9051 -DE/DX = 0.0 ! ! D60 D(4,6,8,9) -51.5996 -DE/DX = 0.0 ! ! D61 D(4,6,8,17) -166.742 -DE/DX = 0.0 ! ! D62 D(5,6,8,7) -56.4912 -DE/DX = 0.0 ! ! D63 D(5,6,8,9) -172.9959 -DE/DX = 0.0 ! ! D64 D(5,6,8,17) 71.8617 -DE/DX = 0.0 ! ! D65 D(14,6,8,7) -178.3688 -DE/DX = 0.0 ! ! D66 D(14,6,8,9) 65.1265 -DE/DX = 0.0 ! ! D67 D(14,6,8,17) -50.0159 -DE/DX = 0.0 ! ! D68 D(1,7,8,6) 0.0008 -DE/DX = 0.0 ! ! D69 D(1,7,8,9) 115.0398 -DE/DX = 0.0 ! ! D70 D(1,7,8,17) -101.1188 -DE/DX = 0.0 ! ! D71 D(10,7,8,6) -115.0392 -DE/DX = 0.0 ! ! D72 D(10,7,8,9) -0.0001 -DE/DX = 0.0 ! ! D73 D(10,7,8,17) 143.8412 -DE/DX = 0.0 ! ! D74 D(16,7,8,6) 101.1172 -DE/DX = 0.0 ! ! D75 D(16,7,8,9) -143.8438 -DE/DX = 0.0 ! ! D76 D(16,7,8,17) -0.0024 -DE/DX = 0.0 ! ! D77 D(1,7,10,11) -109.4113 -DE/DX = 0.0 ! ! D78 D(8,7,10,11) 5.6492 -DE/DX = 0.0 ! ! D79 D(16,7,10,11) 154.4585 -DE/DX = 0.0 ! ! D80 D(6,8,9,11) 109.4128 -DE/DX = 0.0 ! ! D81 D(7,8,9,11) -5.649 -DE/DX = 0.0 ! ! D82 D(17,8,9,11) -154.4559 -DE/DX = 0.0 ! ! D83 D(8,9,11,10) 9.0408 -DE/DX = 0.0 ! ! D84 D(8,9,11,18) -110.4558 -DE/DX = 0.0 ! ! D85 D(8,9,11,19) 128.4137 -DE/DX = 0.0 ! ! D86 D(7,10,11,9) -9.0409 -DE/DX = 0.0 ! ! D87 D(7,10,11,18) 110.4557 -DE/DX = 0.0 ! ! D88 D(7,10,11,19) -128.414 -DE/DX = 0.0 ! ! D89 D(9,11,18,21) 27.5484 -DE/DX = 0.0 ! ! D90 D(9,11,18,23) 90.38 -DE/DX = 0.0 ! ! D91 D(10,11,18,21) -90.3799 -DE/DX = 0.0 ! ! D92 D(10,11,18,23) -27.5482 -DE/DX = 0.0 ! ! D93 D(19,11,18,21) 148.5843 -DE/DX = 0.0 ! ! D94 D(19,11,18,23) -148.584 -DE/DX = 0.0 ! ! D95 D(11,18,21,4) 72.8153 -DE/DX = 0.0 ! ! D96 D(23,18,21,4) -25.8302 -DE/DX = 0.0 ! ! D97 D(11,18,23,2) -72.8326 -DE/DX = 0.0 ! ! 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0.00000144|||@ JUST WHEN YOU THINK YOU'VE GOT THE WORLD ON A STRING, YOU FIND OUT IT'S YOUR LEASH. Job cpu time: 0 days 0 hours 12 minutes 38.0 seconds. File lengths (MBytes): RWF= 132 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 18 18:14:26 2017.