Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 13400. 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. 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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 21-Feb-2018 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 2\EXO p roduct\reoptimising from B3lyp product\EXO Unfrozen TS optimised to ts B3LYP jjr 115 ex 2.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity integr al=grid=ultrafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=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=4,11=1,14=-1,18=20,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------------------------------- EXO Unfrozen TS optimised to ts B3LYP jjr115 ex 2 ------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.02335 0.7036 -0.70223 C 1.09392 1.35482 0.10152 C 1.09435 -1.35481 0.10058 C 2.02356 -0.70273 -0.70271 C -0.62816 0.70051 -0.9962 H -0.36777 1.4168 -1.75209 C -0.62823 -0.70034 -0.99641 H -0.36809 -1.41637 -1.75264 H 0.93512 -2.42864 0.00726 H 0.93438 2.42868 0.00905 C 0.70299 -0.77103 1.43414 H -0.28854 -1.161 1.74042 H 1.42139 -1.14314 2.19427 C 0.70303 0.76994 1.43475 H -0.28829 1.15972 1.74188 H 1.42185 1.14137 2.19483 O -1.69731 -1.16495 -0.19891 O -1.6973 1.16509 -0.19876 C -2.36119 0.00003 0.35916 H -2.21796 -0.00001 1.44734 H -3.40322 0.00002 0.01247 H 2.61796 1.24904 -1.42811 H 2.61836 -1.2475 -1.42895 Add virtual bond connecting atoms C5 and C2 Dist= 4.05D+00. Add virtual bond connecting atoms C7 and C3 Dist= 4.05D+00. Add virtual bond connecting atoms H20 and H12 Dist= 4.29D+00. Add virtual bond connecting atoms H20 and H15 Dist= 4.29D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3907 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4063 calculate D2E/DX2 analytically ! ! R3 R(1,22) 1.0853 calculate D2E/DX2 analytically ! ! R4 R(2,5) 2.1445 calculate D2E/DX2 analytically ! ! R5 R(2,10) 1.0896 calculate D2E/DX2 analytically ! ! R6 R(2,14) 1.5074 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3906 calculate D2E/DX2 analytically ! ! R8 R(3,7) 2.1445 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.0896 calculate D2E/DX2 analytically ! ! R10 R(3,11) 1.5074 calculate D2E/DX2 analytically ! ! R11 R(4,23) 1.0853 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.0734 calculate D2E/DX2 analytically ! ! R13 R(5,7) 1.4008 calculate D2E/DX2 analytically ! ! R14 R(5,18) 1.4124 calculate D2E/DX2 analytically ! ! R15 R(7,8) 1.0734 calculate D2E/DX2 analytically ! ! R16 R(7,17) 1.4124 calculate D2E/DX2 analytically ! ! R17 R(11,12) 1.1086 calculate D2E/DX2 analytically ! ! R18 R(11,13) 1.1101 calculate D2E/DX2 analytically ! ! R19 R(11,14) 1.541 calculate D2E/DX2 analytically ! ! R20 R(12,20) 2.2708 calculate D2E/DX2 analytically ! ! R21 R(14,15) 1.1086 calculate D2E/DX2 analytically ! ! R22 R(14,16) 1.1101 calculate D2E/DX2 analytically ! ! R23 R(15,20) 2.2705 calculate D2E/DX2 analytically ! ! R24 R(17,19) 1.4524 calculate D2E/DX2 analytically ! ! R25 R(18,19) 1.4524 calculate D2E/DX2 analytically ! ! R26 R(19,20) 1.0976 calculate D2E/DX2 analytically ! ! R27 R(19,21) 1.0982 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 117.9422 calculate D2E/DX2 analytically ! ! A2 A(2,1,22) 121.155 calculate D2E/DX2 analytically ! ! A3 A(4,1,22) 120.1484 calculate D2E/DX2 analytically ! ! A4 A(1,2,5) 95.6219 calculate D2E/DX2 analytically ! ! A5 A(1,2,10) 120.6861 calculate D2E/DX2 analytically ! ! A6 A(1,2,14) 120.184 calculate D2E/DX2 analytically ! ! A7 A(5,2,10) 98.0299 calculate D2E/DX2 analytically ! ! A8 A(5,2,14) 97.2447 calculate D2E/DX2 analytically ! ! A9 A(10,2,14) 114.8028 calculate D2E/DX2 analytically ! ! A10 A(4,3,7) 95.6318 calculate D2E/DX2 analytically ! ! A11 A(4,3,9) 120.6842 calculate D2E/DX2 analytically ! ! A12 A(4,3,11) 120.1913 calculate D2E/DX2 analytically ! ! A13 A(7,3,9) 98.0233 calculate D2E/DX2 analytically ! ! A14 A(7,3,11) 97.2268 calculate D2E/DX2 analytically ! ! A15 A(9,3,11) 114.8031 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 117.9441 calculate D2E/DX2 analytically ! ! A17 A(1,4,23) 120.1482 calculate D2E/DX2 analytically ! ! A18 A(3,4,23) 121.1537 calculate D2E/DX2 analytically ! ! A19 A(2,5,6) 87.8257 calculate D2E/DX2 analytically ! ! A20 A(2,5,7) 107.7726 calculate D2E/DX2 analytically ! ! A21 A(2,5,18) 102.6211 calculate D2E/DX2 analytically ! ! A22 A(6,5,7) 131.8517 calculate D2E/DX2 analytically ! ! A23 A(6,5,18) 111.2051 calculate D2E/DX2 analytically ! ! A24 A(7,5,18) 109.2071 calculate D2E/DX2 analytically ! ! A25 A(3,7,5) 107.762 calculate D2E/DX2 analytically ! ! A26 A(3,7,8) 87.8303 calculate D2E/DX2 analytically ! ! A27 A(3,7,17) 102.6371 calculate D2E/DX2 analytically ! ! A28 A(5,7,8) 131.847 calculate D2E/DX2 analytically ! ! A29 A(5,7,17) 109.2027 calculate D2E/DX2 analytically ! ! A30 A(8,7,17) 111.211 calculate D2E/DX2 analytically ! ! A31 A(3,11,12) 109.9001 calculate D2E/DX2 analytically ! ! A32 A(3,11,13) 107.9343 calculate D2E/DX2 analytically ! ! A33 A(3,11,14) 112.8062 calculate D2E/DX2 analytically ! ! A34 A(12,11,13) 105.7657 calculate D2E/DX2 analytically ! ! A35 A(12,11,14) 110.5904 calculate D2E/DX2 analytically ! ! A36 A(13,11,14) 109.567 calculate D2E/DX2 analytically ! ! A37 A(11,12,20) 122.9855 calculate D2E/DX2 analytically ! ! A38 A(2,14,11) 112.8086 calculate D2E/DX2 analytically ! ! A39 A(2,14,15) 109.9068 calculate D2E/DX2 analytically ! ! A40 A(2,14,16) 107.9282 calculate D2E/DX2 analytically ! ! A41 A(11,14,15) 110.5904 calculate D2E/DX2 analytically ! ! A42 A(11,14,16) 109.5648 calculate D2E/DX2 analytically ! ! A43 A(15,14,16) 105.7646 calculate D2E/DX2 analytically ! ! A44 A(14,15,20) 122.9867 calculate D2E/DX2 analytically ! ! A45 A(7,17,19) 107.4034 calculate D2E/DX2 analytically ! ! A46 A(5,18,19) 107.4003 calculate D2E/DX2 analytically ! ! A47 A(17,19,18) 106.6724 calculate D2E/DX2 analytically ! ! A48 A(17,19,20) 108.7401 calculate D2E/DX2 analytically ! ! A49 A(17,19,21) 108.2052 calculate D2E/DX2 analytically ! ! A50 A(18,19,20) 108.7373 calculate D2E/DX2 analytically ! ! A51 A(18,19,21) 108.2081 calculate D2E/DX2 analytically ! ! A52 A(20,19,21) 115.9012 calculate D2E/DX2 analytically ! ! A53 A(12,20,15) 61.464 calculate D2E/DX2 analytically ! ! A54 A(12,20,19) 103.8193 calculate D2E/DX2 analytically ! ! A55 A(15,20,19) 103.8574 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,5) -66.4637 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,10) -169.2688 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,14) 35.2983 calculate D2E/DX2 analytically ! ! D4 D(22,1,2,5) 103.5994 calculate D2E/DX2 analytically ! ! D5 D(22,1,2,10) 0.7942 calculate D2E/DX2 analytically ! ! D6 D(22,1,2,14) -154.6386 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) -0.0001 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,23) 170.1689 calculate D2E/DX2 analytically ! ! D9 D(22,1,4,3) -170.1671 calculate D2E/DX2 analytically ! ! D10 D(22,1,4,23) 0.0018 calculate D2E/DX2 analytically ! ! D11 D(1,2,5,6) -75.2673 calculate D2E/DX2 analytically ! ! D12 D(1,2,5,7) 58.282 calculate D2E/DX2 analytically ! ! D13 D(1,2,5,18) 173.4832 calculate D2E/DX2 analytically ! ! D14 D(10,2,5,6) 46.8576 calculate D2E/DX2 analytically ! ! D15 D(10,2,5,7) -179.5931 calculate D2E/DX2 analytically ! ! D16 D(10,2,5,18) -64.3919 calculate D2E/DX2 analytically ! ! D17 D(14,2,5,6) 163.2805 calculate D2E/DX2 analytically ! ! D18 D(14,2,5,7) -63.1702 calculate D2E/DX2 analytically ! ! D19 D(14,2,5,18) 52.031 calculate D2E/DX2 analytically ! ! D20 D(1,2,14,11) -33.6378 calculate D2E/DX2 analytically ! ! D21 D(1,2,14,15) -157.559 calculate D2E/DX2 analytically ! ! D22 D(1,2,14,16) 87.5522 calculate D2E/DX2 analytically ! ! D23 D(5,2,14,11) 67.2088 calculate D2E/DX2 analytically ! ! D24 D(5,2,14,15) -56.7123 calculate D2E/DX2 analytically ! ! D25 D(5,2,14,16) -171.6012 calculate D2E/DX2 analytically ! ! D26 D(10,2,14,11) 169.5581 calculate D2E/DX2 analytically ! ! D27 D(10,2,14,15) 45.6369 calculate D2E/DX2 analytically ! ! D28 D(10,2,14,16) -69.2519 calculate D2E/DX2 analytically ! ! D29 D(7,3,4,1) 66.4603 calculate D2E/DX2 analytically ! ! D30 D(7,3,4,23) -103.6048 calculate D2E/DX2 analytically ! ! D31 D(9,3,4,1) 169.2634 calculate D2E/DX2 analytically ! ! D32 D(9,3,4,23) -0.8017 calculate D2E/DX2 analytically ! ! D33 D(11,3,4,1) -35.2883 calculate D2E/DX2 analytically ! ! D34 D(11,3,4,23) 154.6465 calculate D2E/DX2 analytically ! ! D35 D(4,3,7,5) -58.2444 calculate D2E/DX2 analytically ! ! D36 D(4,3,7,8) 75.2989 calculate D2E/DX2 analytically ! ! D37 D(4,3,7,17) -173.4437 calculate D2E/DX2 analytically ! ! D38 D(9,3,7,5) 179.6318 calculate D2E/DX2 analytically ! ! D39 D(9,3,7,8) -46.8249 calculate D2E/DX2 analytically ! ! D40 D(9,3,7,17) 64.4325 calculate D2E/DX2 analytically ! ! D41 D(11,3,7,5) 63.2139 calculate D2E/DX2 analytically ! ! D42 D(11,3,7,8) -163.2427 calculate D2E/DX2 analytically ! ! D43 D(11,3,7,17) -51.9854 calculate D2E/DX2 analytically ! ! D44 D(4,3,11,12) 157.5184 calculate D2E/DX2 analytically ! ! D45 D(4,3,11,13) -87.5917 calculate D2E/DX2 analytically ! ! D46 D(4,3,11,14) 33.6039 calculate D2E/DX2 analytically ! ! D47 D(7,3,11,12) 56.6694 calculate D2E/DX2 analytically ! ! D48 D(7,3,11,13) 171.5593 calculate D2E/DX2 analytically ! ! D49 D(7,3,11,14) -67.2451 calculate D2E/DX2 analytically ! ! D50 D(9,3,11,12) -45.6636 calculate D2E/DX2 analytically ! ! D51 D(9,3,11,13) 69.2264 calculate D2E/DX2 analytically ! ! D52 D(9,3,11,14) -169.578 calculate D2E/DX2 analytically ! ! D53 D(2,5,7,3) -0.0211 calculate D2E/DX2 analytically ! ! D54 D(2,5,7,8) -103.5254 calculate D2E/DX2 analytically ! ! D55 D(2,5,7,17) 110.7618 calculate D2E/DX2 analytically ! ! D56 D(6,5,7,3) 103.4896 calculate D2E/DX2 analytically ! ! D57 D(6,5,7,8) -0.0146 calculate D2E/DX2 analytically ! ! D58 D(6,5,7,17) -145.7275 calculate D2E/DX2 analytically ! ! D59 D(18,5,7,3) -110.7929 calculate D2E/DX2 analytically ! ! D60 D(18,5,7,8) 145.7029 calculate D2E/DX2 analytically ! ! D61 D(18,5,7,17) -0.01 calculate D2E/DX2 analytically ! ! D62 D(2,5,18,19) -112.0685 calculate D2E/DX2 analytically ! ! D63 D(6,5,18,19) 155.3425 calculate D2E/DX2 analytically ! ! D64 D(7,5,18,19) 2.0887 calculate D2E/DX2 analytically ! ! D65 D(3,7,17,19) 112.0782 calculate D2E/DX2 analytically ! ! D66 D(5,7,17,19) -2.0729 calculate D2E/DX2 analytically ! ! D67 D(8,7,17,19) -155.32 calculate D2E/DX2 analytically ! ! D68 D(3,11,12,20) -98.6857 calculate D2E/DX2 analytically ! ! D69 D(13,11,12,20) 145.0519 calculate D2E/DX2 analytically ! ! D70 D(14,11,12,20) 26.5091 calculate D2E/DX2 analytically ! ! D71 D(3,11,14,2) 0.0215 calculate D2E/DX2 analytically ! ! D72 D(3,11,14,15) 123.565 calculate D2E/DX2 analytically ! ! D73 D(3,11,14,16) -120.2339 calculate D2E/DX2 analytically ! ! D74 D(12,11,14,2) -123.5116 calculate D2E/DX2 analytically ! ! D75 D(12,11,14,15) 0.0319 calculate D2E/DX2 analytically ! ! D76 D(12,11,14,16) 116.2331 calculate D2E/DX2 analytically ! ! D77 D(13,11,14,2) 120.2846 calculate D2E/DX2 analytically ! ! D78 D(13,11,14,15) -116.1719 calculate D2E/DX2 analytically ! ! D79 D(13,11,14,16) 0.0293 calculate D2E/DX2 analytically ! ! D80 D(11,12,20,15) -29.1025 calculate D2E/DX2 analytically ! ! D81 D(11,12,20,19) 69.3503 calculate D2E/DX2 analytically ! ! D82 D(2,14,15,20) 98.6377 calculate D2E/DX2 analytically ! ! D83 D(11,14,15,20) -26.5649 calculate D2E/DX2 analytically ! ! D84 D(16,14,15,20) -145.1043 calculate D2E/DX2 analytically ! ! D85 D(14,15,20,12) 29.1276 calculate D2E/DX2 analytically ! ! D86 D(14,15,20,19) -69.2619 calculate D2E/DX2 analytically ! ! D87 D(7,17,19,18) 3.289 calculate D2E/DX2 analytically ! ! D88 D(7,17,19,20) -113.8212 calculate D2E/DX2 analytically ! ! D89 D(7,17,19,21) 119.5121 calculate D2E/DX2 analytically ! ! D90 D(5,18,19,17) -3.2948 calculate D2E/DX2 analytically ! ! D91 D(5,18,19,20) 113.8172 calculate D2E/DX2 analytically ! ! D92 D(5,18,19,21) -119.516 calculate D2E/DX2 analytically ! ! D93 D(17,19,20,12) 26.122 calculate D2E/DX2 analytically ! ! D94 D(17,19,20,15) 89.6335 calculate D2E/DX2 analytically ! ! D95 D(18,19,20,12) -89.663 calculate D2E/DX2 analytically ! ! D96 D(18,19,20,15) -26.1515 calculate D2E/DX2 analytically ! ! D97 D(21,19,20,12) 148.2287 calculate D2E/DX2 analytically ! ! D98 D(21,19,20,15) -148.2598 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.023349 0.703598 -0.702227 2 6 0 1.093922 1.354822 0.101521 3 6 0 1.094352 -1.354812 0.100579 4 6 0 2.023559 -0.702728 -0.702706 5 6 0 -0.628156 0.700505 -0.996199 6 1 0 -0.367773 1.416803 -1.752085 7 6 0 -0.628228 -0.700340 -0.996412 8 1 0 -0.368093 -1.416367 -1.752637 9 1 0 0.935122 -2.428644 0.007262 10 1 0 0.934383 2.428680 0.009045 11 6 0 0.702986 -0.771027 1.434135 12 1 0 -0.288544 -1.161004 1.740415 13 1 0 1.421385 -1.143139 2.194271 14 6 0 0.703028 0.769938 1.434747 15 1 0 -0.288288 1.159716 1.741882 16 1 0 1.421853 1.141370 2.194830 17 8 0 -1.697309 -1.164953 -0.198905 18 8 0 -1.697301 1.165090 -0.198757 19 6 0 -2.361194 0.000032 0.359156 20 1 0 -2.217960 -0.000007 1.447339 21 1 0 -3.403220 0.000024 0.012467 22 1 0 2.617959 1.249040 -1.428111 23 1 0 2.618358 -1.247495 -1.428946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390661 0.000000 3 C 2.396786 2.709634 0.000000 4 C 1.406326 2.396772 1.390649 0.000000 5 C 2.667753 2.144452 2.897289 3.014431 0.000000 6 H 2.707088 2.361408 3.640333 3.363343 1.073427 7 C 3.014705 2.897404 2.144529 2.668004 1.400845 8 H 3.364017 3.640725 2.361555 2.707699 2.262958 9 H 3.390952 3.787970 1.089577 2.160448 3.639003 10 H 2.160477 1.089576 3.787978 3.390960 2.537446 11 C 2.912374 2.539276 1.507430 2.512900 3.137494 12 H 3.845529 3.305536 2.153840 3.394802 3.327102 13 H 3.487477 3.275156 2.129625 2.991496 4.216484 14 C 2.512828 1.507441 2.539232 2.912259 2.772430 15 H 3.394905 2.153916 3.305816 3.845692 2.797047 16 H 2.991050 2.129564 3.274762 3.486899 3.818320 17 O 4.193818 3.772332 2.814091 3.783164 2.293185 18 O 3.782816 2.813733 3.772643 4.193746 1.412382 19 C 4.565715 3.720169 3.720654 4.565904 2.308911 20 H 4.806703 3.823003 3.823698 4.806973 2.998178 21 H 5.518465 4.697626 4.698031 5.518629 3.034643 22 H 1.085346 2.161863 3.382058 2.165392 3.320347 23 H 2.165391 3.382054 2.161841 1.085349 3.810752 6 7 8 9 10 6 H 0.000000 7 C 2.263001 0.000000 8 H 2.833170 1.073425 0.000000 9 H 4.424963 2.537412 2.412534 0.000000 10 H 2.412692 3.639157 4.425421 4.857324 0.000000 11 C 4.010626 2.772127 3.423330 2.199443 3.510349 12 H 4.341535 2.796036 3.503277 2.471455 4.168816 13 H 5.032705 3.818042 4.342231 2.583018 4.215480 14 C 3.423587 3.137594 4.010816 3.510343 2.199449 15 H 3.504314 3.327705 4.342146 4.169169 2.471420 16 H 4.342437 4.216486 5.032735 4.215135 2.583109 17 O 3.293250 1.412380 2.060123 2.927305 4.459063 18 O 2.060056 2.293251 3.293214 4.459486 2.926705 19 C 3.230837 2.308951 3.230837 4.109501 4.108739 20 H 3.958138 2.998272 3.958274 4.232496 4.231368 21 H 3.786139 3.034621 3.785994 4.971888 4.971235 22 H 3.007939 3.811060 4.015746 4.291573 2.508266 23 H 4.014957 3.320660 3.008685 2.508204 4.291603 11 12 13 14 15 11 C 0.000000 12 H 1.108612 0.000000 13 H 1.110122 1.769226 0.000000 14 C 1.540965 2.192073 2.180086 0.000000 15 H 2.192054 2.320720 2.903580 1.108587 0.000000 16 H 2.180066 2.903942 2.284509 1.110134 1.769203 17 O 2.929746 2.396997 3.931160 3.489160 3.340072 18 O 3.489450 3.340015 4.558586 2.930198 2.398213 19 C 3.337561 2.748046 4.356879 3.337530 2.748406 20 H 3.021022 2.270783 3.887093 3.020785 2.270539 21 H 4.413229 3.746331 5.417001 4.413266 3.746807 22 H 3.992524 4.929060 4.502884 3.477421 4.301524 23 H 3.477485 4.301443 3.817242 3.992401 4.929240 16 17 18 19 20 16 H 0.000000 17 O 4.558318 0.000000 18 O 3.931786 2.330043 0.000000 19 C 4.357040 1.452365 1.452371 0.000000 20 H 3.887123 2.082858 2.082827 1.097569 0.000000 21 H 5.417260 2.076531 2.076573 1.098186 1.861102 22 H 3.816800 5.095081 4.487742 5.435652 5.763197 23 H 4.502228 4.488295 5.094982 5.435952 5.763611 21 22 23 21 H 0.000000 22 H 6.315845 0.000000 23 H 6.316120 2.496535 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.023349 0.703598 -0.702227 2 6 0 1.093922 1.354822 0.101521 3 6 0 1.094352 -1.354812 0.100579 4 6 0 2.023559 -0.702728 -0.702706 5 6 0 -0.628156 0.700505 -0.996199 6 1 0 -0.367773 1.416803 -1.752085 7 6 0 -0.628228 -0.700340 -0.996412 8 1 0 -0.368093 -1.416367 -1.752637 9 1 0 0.935122 -2.428644 0.007262 10 1 0 0.934383 2.428680 0.009045 11 6 0 0.702986 -0.771027 1.434135 12 1 0 -0.288544 -1.161004 1.740415 13 1 0 1.421385 -1.143139 2.194271 14 6 0 0.703028 0.769938 1.434747 15 1 0 -0.288288 1.159716 1.741882 16 1 0 1.421853 1.141370 2.194830 17 8 0 -1.697309 -1.164953 -0.198905 18 8 0 -1.697301 1.165090 -0.198757 19 6 0 -2.361194 0.000032 0.359156 20 1 0 -2.217960 -0.000007 1.447339 21 1 0 -3.403220 0.000024 0.012467 22 1 0 2.617959 1.249040 -1.428111 23 1 0 2.618358 -1.247495 -1.428946 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9000201 1.0978512 1.0232305 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 660.4974684989 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.06D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.481853892 A.U. after 15 cycles NFock= 15 Conv=0.33D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.23D-01 1.29D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.04D-02 3.98D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.39D-04 1.65D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 4.23D-07 7.96D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 6.12D-10 3.59D-06. 53 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 5.41D-13 7.82D-08. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 4.42D-16 2.12D-09. InvSVY: IOpt=1 It= 1 EMax= 1.22D-15 Solved reduced A of dimension 387 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17044 -19.17043 -10.29325 -10.24124 -10.24071 Alpha occ. eigenvalues -- -10.18820 -10.18818 -10.18051 -10.18031 -10.16679 Alpha occ. eigenvalues -- -10.16628 -1.08807 -0.99938 -0.83508 -0.76056 Alpha occ. eigenvalues -- -0.73414 -0.73231 -0.64131 -0.61238 -0.59943 Alpha occ. eigenvalues -- -0.58712 -0.52755 -0.51146 -0.49356 -0.47095 Alpha occ. eigenvalues -- -0.44315 -0.44293 -0.43499 -0.40648 -0.39957 Alpha occ. eigenvalues -- -0.38839 -0.38588 -0.37218 -0.35580 -0.34716 Alpha occ. eigenvalues -- -0.32446 -0.31752 -0.31365 -0.27944 -0.20259 Alpha occ. eigenvalues -- -0.18388 Alpha virt. eigenvalues -- 0.00073 0.01776 0.08054 0.10705 0.11391 Alpha virt. eigenvalues -- 0.12098 0.12597 0.13278 0.14451 0.14638 Alpha virt. eigenvalues -- 0.16448 0.16839 0.17584 0.19158 0.19229 Alpha virt. eigenvalues -- 0.20308 0.22880 0.23537 0.24295 0.25297 Alpha virt. eigenvalues -- 0.30958 0.31385 0.32789 0.35850 0.43747 Alpha virt. eigenvalues -- 0.47155 0.47592 0.49325 0.51332 0.52268 Alpha virt. eigenvalues -- 0.54236 0.54442 0.55283 0.56183 0.57467 Alpha virt. eigenvalues -- 0.60550 0.61900 0.63678 0.64622 0.67782 Alpha virt. eigenvalues -- 0.68827 0.70862 0.72263 0.74506 0.77136 Alpha virt. eigenvalues -- 0.77857 0.80106 0.80765 0.81617 0.83404 Alpha virt. eigenvalues -- 0.85085 0.85171 0.85699 0.88176 0.88272 Alpha virt. eigenvalues -- 0.88865 0.89390 0.89601 0.91403 0.92471 Alpha virt. eigenvalues -- 0.94193 0.95261 1.00791 1.01481 1.02673 Alpha virt. eigenvalues -- 1.03805 1.09772 1.09870 1.12961 1.18742 Alpha virt. eigenvalues -- 1.18868 1.22328 1.23681 1.28178 1.29234 Alpha virt. eigenvalues -- 1.37840 1.37968 1.42830 1.44447 1.45094 Alpha virt. eigenvalues -- 1.48261 1.50282 1.51874 1.53107 1.62212 Alpha virt. eigenvalues -- 1.64712 1.66557 1.71391 1.73663 1.77198 Alpha virt. eigenvalues -- 1.77558 1.79563 1.85595 1.86279 1.89941 Alpha virt. eigenvalues -- 1.91560 1.93144 1.96923 1.98780 1.99393 Alpha virt. eigenvalues -- 2.00542 2.02755 2.03241 2.05747 2.10421 Alpha virt. eigenvalues -- 2.12866 2.15876 2.16378 2.21807 2.24015 Alpha virt. eigenvalues -- 2.25827 2.27020 2.30437 2.31427 2.32077 Alpha virt. eigenvalues -- 2.38542 2.40984 2.41150 2.44512 2.45769 Alpha virt. eigenvalues -- 2.48409 2.52543 2.54763 2.59563 2.62922 Alpha virt. eigenvalues -- 2.67332 2.69127 2.69857 2.70414 2.73701 Alpha virt. eigenvalues -- 2.75654 2.83402 2.84922 2.85996 2.94540 Alpha virt. eigenvalues -- 3.11853 3.14240 4.01456 4.14540 4.14963 Alpha virt. eigenvalues -- 4.25175 4.27632 4.37385 4.41238 4.46802 Alpha virt. eigenvalues -- 4.51208 4.67792 4.94101 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.926739 0.511356 -0.044480 0.551158 -0.034467 -0.006348 2 C 0.511356 5.029769 -0.023859 -0.044497 0.159133 -0.031332 3 C -0.044480 -0.023859 5.029715 0.511404 -0.011951 0.001796 4 C 0.551158 -0.044497 0.511404 4.926651 -0.033007 0.002520 5 C -0.034467 0.159133 -0.011951 -0.033007 4.956475 0.382447 6 H -0.006348 -0.031332 0.001796 0.002520 0.382447 0.551253 7 C -0.032997 -0.011954 0.159111 -0.034440 0.452982 -0.039909 8 H 0.002519 0.001796 -0.031320 -0.006344 -0.039910 -0.001043 9 H 0.007152 0.000206 0.363141 -0.041431 0.001870 -0.000049 10 H -0.041430 0.363143 0.000206 0.007152 -0.014279 -0.001371 11 C -0.030725 -0.035359 0.375291 -0.021556 -0.018640 0.000292 12 H 0.000943 0.001751 -0.034015 0.003917 0.001400 -0.000069 13 H 0.002112 0.002050 -0.038341 -0.006107 0.000377 0.000006 14 C -0.021559 0.375296 -0.035376 -0.030719 -0.009653 0.001369 15 H 0.003919 -0.034002 0.001754 0.000943 -0.012440 0.000685 16 H -0.006117 -0.038352 0.002047 0.002115 0.002674 -0.000098 17 O 0.000993 -0.000633 -0.021062 0.001072 -0.032247 0.002416 18 O 0.001073 -0.021090 -0.000630 0.000993 0.209160 -0.037953 19 C -0.000148 0.000313 0.000315 -0.000148 -0.052119 0.005573 20 H -0.000070 0.000910 0.000909 -0.000070 0.005198 -0.000368 21 H 0.000013 -0.000132 -0.000132 0.000013 0.003054 0.000111 22 H 0.368703 -0.053714 0.006255 -0.050672 0.001182 0.000554 23 H -0.050676 0.006255 -0.053715 0.368706 -0.000002 0.000003 7 8 9 10 11 12 1 C -0.032997 0.002519 0.007152 -0.041430 -0.030725 0.000943 2 C -0.011954 0.001796 0.000206 0.363143 -0.035359 0.001751 3 C 0.159111 -0.031320 0.363141 0.000206 0.375291 -0.034015 4 C -0.034440 -0.006344 -0.041431 0.007152 -0.021556 0.003917 5 C 0.452982 -0.039910 0.001870 -0.014279 -0.018640 0.001400 6 H -0.039909 -0.001043 -0.000049 -0.001371 0.000292 -0.000069 7 C 4.956512 0.382453 -0.014278 0.001870 -0.009654 -0.012471 8 H 0.382453 0.551244 -0.001371 -0.000049 0.001366 0.000688 9 H -0.014278 -0.001371 0.610292 -0.000004 -0.050004 -0.000700 10 H 0.001870 -0.000049 -0.000004 0.610275 0.005444 -0.000175 11 C -0.009654 0.001366 -0.050004 0.005444 5.061573 0.352012 12 H -0.012471 0.000688 -0.000700 -0.000175 0.352012 0.608699 13 H 0.002675 -0.000098 -0.000812 -0.000125 0.372517 -0.040771 14 C -0.018635 0.000292 0.005445 -0.049998 0.339176 -0.030480 15 H 0.001400 -0.000069 -0.000175 -0.000705 -0.030486 -0.014026 16 H 0.000377 0.000006 -0.000125 -0.000809 -0.032922 0.004664 17 O 0.209170 -0.037955 0.001399 -0.000023 -0.007189 0.016379 18 O -0.032245 0.002414 -0.000023 0.001402 0.001086 -0.000046 19 C -0.052131 0.005571 -0.000093 -0.000094 -0.000422 -0.000783 20 H 0.005199 -0.000368 0.000011 0.000011 0.000558 -0.001637 21 H 0.003054 0.000111 0.000001 0.000001 0.000098 0.000317 22 H -0.000002 0.000003 -0.000136 -0.007465 -0.000187 0.000016 23 H 0.001183 0.000552 -0.007466 -0.000136 0.005456 -0.000192 13 14 15 16 17 18 1 C 0.002112 -0.021559 0.003919 -0.006117 0.000993 0.001073 2 C 0.002050 0.375296 -0.034002 -0.038352 -0.000633 -0.021090 3 C -0.038341 -0.035376 0.001754 0.002047 -0.021062 -0.000630 4 C -0.006107 -0.030719 0.000943 0.002115 0.001072 0.000993 5 C 0.000377 -0.009653 -0.012440 0.002674 -0.032247 0.209160 6 H 0.000006 0.001369 0.000685 -0.000098 0.002416 -0.037953 7 C 0.002675 -0.018635 0.001400 0.000377 0.209170 -0.032245 8 H -0.000098 0.000292 -0.000069 0.000006 -0.037955 0.002414 9 H -0.000812 0.005445 -0.000175 -0.000125 0.001399 -0.000023 10 H -0.000125 -0.049998 -0.000705 -0.000809 -0.000023 0.001402 11 C 0.372517 0.339176 -0.030486 -0.032922 -0.007189 0.001086 12 H -0.040771 -0.030480 -0.014026 0.004664 0.016379 -0.000046 13 H 0.604322 -0.032920 0.004661 -0.013178 0.000098 -0.000035 14 C -0.032920 5.061477 0.352027 0.372526 0.001089 -0.007153 15 H 0.004661 0.352027 0.608730 -0.040774 -0.000047 0.016340 16 H -0.013178 0.372526 -0.040774 0.604321 -0.000035 0.000097 17 O 0.000098 0.001089 -0.000047 -0.000035 8.238480 -0.040236 18 O -0.000035 -0.007153 0.016340 0.000097 -0.040236 8.238513 19 C -0.000022 -0.000421 -0.000779 -0.000022 0.246433 0.246440 20 H 0.000047 0.000552 -0.001632 0.000047 -0.047749 -0.047753 21 H -0.000002 0.000098 0.000316 -0.000002 -0.037517 -0.037516 22 H 0.000006 0.005456 -0.000192 -0.000043 0.000002 -0.000032 23 H -0.000043 -0.000188 0.000016 0.000006 -0.000032 0.000002 19 20 21 22 23 1 C -0.000148 -0.000070 0.000013 0.368703 -0.050676 2 C 0.000313 0.000910 -0.000132 -0.053714 0.006255 3 C 0.000315 0.000909 -0.000132 0.006255 -0.053715 4 C -0.000148 -0.000070 0.000013 -0.050672 0.368706 5 C -0.052119 0.005198 0.003054 0.001182 -0.000002 6 H 0.005573 -0.000368 0.000111 0.000554 0.000003 7 C -0.052131 0.005199 0.003054 -0.000002 0.001183 8 H 0.005571 -0.000368 0.000111 0.000003 0.000552 9 H -0.000093 0.000011 0.000001 -0.000136 -0.007466 10 H -0.000094 0.000011 0.000001 -0.007465 -0.000136 11 C -0.000422 0.000558 0.000098 -0.000187 0.005456 12 H -0.000783 -0.001637 0.000317 0.000016 -0.000192 13 H -0.000022 0.000047 -0.000002 0.000006 -0.000043 14 C -0.000421 0.000552 0.000098 0.005456 -0.000188 15 H -0.000779 -0.001632 0.000316 -0.000192 0.000016 16 H -0.000022 0.000047 -0.000002 -0.000043 0.000006 17 O 0.246433 -0.047749 -0.037517 0.000002 -0.000032 18 O 0.246440 -0.047753 -0.037516 -0.000032 0.000002 19 C 4.680559 0.357220 0.364837 0.000000 0.000000 20 H 0.357220 0.641549 -0.062045 0.000000 0.000000 21 H 0.364837 -0.062045 0.610333 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.622239 -0.007451 23 H 0.000000 0.000000 0.000000 -0.007451 0.622246 Mulliken charges: 1 1 C -0.107664 2 C -0.157054 3 C -0.157063 4 C -0.107655 5 C 0.082763 6 H 0.169515 7 C 0.082731 8 H 0.169509 9 H 0.127151 10 H 0.127160 11 C -0.277725 12 H 0.144580 13 H 0.143584 14 C -0.277699 15 H 0.144534 16 H 0.143597 17 O -0.492805 18 O -0.492805 19 C 0.199918 20 H 0.149482 21 H 0.154992 22 H 0.115480 23 H 0.115476 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007815 2 C -0.029894 3 C -0.029912 4 C 0.007821 5 C 0.252278 7 C 0.252240 11 C 0.010439 14 C 0.010432 17 O -0.492805 18 O -0.492805 19 C 0.504392 APT charges: 1 1 C -0.484304 2 C -0.592920 3 C -0.592984 4 C -0.484326 5 C -0.365172 6 H 0.517963 7 C -0.365273 8 H 0.518025 9 H 0.460223 10 H 0.460215 11 C -0.861147 12 H 0.334865 13 H 0.546160 14 C -0.861272 15 H 0.334975 16 H 0.546134 17 O -0.345476 18 O -0.345503 19 C -0.539810 20 H 0.319828 21 H 0.630664 22 H 0.584561 23 H 0.584574 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.100257 2 C -0.132705 3 C -0.132761 4 C 0.100248 5 C 0.152791 7 C 0.152752 11 C 0.019877 14 C 0.019836 17 O -0.345476 18 O -0.345503 19 C 0.410683 Electronic spatial extent (au): = 1390.8078 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3100 Y= 0.0000 Z= -0.2096 Tot= 0.3742 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8590 YY= -66.1584 ZZ= -61.7284 XY= 0.0007 XZ= -2.6018 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.2771 YY= -1.5765 ZZ= 2.8535 XY= 0.0007 XZ= -2.6018 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -34.8760 YYY= 0.0029 ZZZ= -2.9518 XYY= 5.2689 XXY= 0.0001 XXZ= 1.4962 XZZ= -3.9414 YZZ= -0.0013 YYZ= -5.0908 XYZ= -0.0011 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -927.5379 YYYY= -454.7171 ZZZZ= -407.1556 XXXY= 0.0032 XXXZ= -19.5335 YYYX= 0.0027 YYYZ= 0.0018 ZZZX= 0.3763 ZZZY= 0.0051 XXYY= -253.5397 XXZZ= -216.4286 YYZZ= -137.9510 XXYZ= -0.0031 YYXZ= -3.5041 ZZXY= -0.0016 N-N= 6.604974684989D+02 E-N=-2.486048891203D+03 KE= 4.958095822772D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 194.520 0.007 175.146 -1.190 0.015 128.426 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 0.018768411 -0.018672826 0.000428898 2 6 -0.019793247 -0.001104537 -0.007032343 3 6 -0.019817695 0.001083609 -0.007023511 4 6 0.018767936 0.018679272 0.000429529 5 6 -0.001354297 0.021258461 0.022376515 6 1 -0.003595103 -0.005369542 -0.009567440 7 6 -0.001341854 -0.021219673 0.022357068 8 1 -0.003593290 0.005360671 -0.009557974 9 1 0.004471753 -0.000260302 0.000208627 10 1 0.004465663 0.000259661 0.000201979 11 6 -0.000905683 -0.008993060 0.012534414 12 1 0.008498940 0.000244846 -0.003081651 13 1 -0.004643499 0.001713746 -0.004545690 14 6 -0.000883527 0.008978257 0.012542190 15 1 0.008479832 -0.000237472 -0.003089699 16 1 -0.004651572 -0.001708686 -0.004547072 17 8 -0.007534792 0.017437687 -0.001533984 18 8 -0.007548447 -0.017457944 -0.001530984 19 6 0.021049576 0.000007642 -0.021552417 20 1 -0.007460627 -0.000005022 -0.001844536 21 1 -0.000672200 0.000002734 0.008314782 22 1 -0.000352697 0.000823614 -0.002243962 23 1 -0.000353582 -0.000821136 -0.002242739 ------------------------------------------------------------------- Cartesian Forces: Max 0.022376515 RMS 0.010077510 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015328606 RMS 0.003645153 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 --- -0.04347 0.00052 0.00057 0.00209 0.00370 Eigenvalues --- 0.00736 0.01351 0.01369 0.01494 0.01591 Eigenvalues --- 0.01864 0.01978 0.02291 0.02366 0.02510 Eigenvalues --- 0.02913 0.03108 0.03317 0.03321 0.03727 Eigenvalues --- 0.04193 0.04291 0.04731 0.05018 0.05281 Eigenvalues --- 0.05302 0.05453 0.05786 0.06217 0.06466 Eigenvalues --- 0.08244 0.08438 0.08848 0.09479 0.11215 Eigenvalues --- 0.11795 0.12190 0.12733 0.15492 0.16232 Eigenvalues --- 0.16925 0.18885 0.23094 0.23915 0.25539 Eigenvalues --- 0.26082 0.27578 0.28273 0.29850 0.30386 Eigenvalues --- 0.31019 0.32083 0.33255 0.33974 0.35164 Eigenvalues --- 0.35183 0.36042 0.36146 0.38803 0.38926 Eigenvalues --- 0.40719 0.40997 0.43347 Eigenvectors required to have negative eigenvalues: R4 R8 D60 D58 D67 1 -0.55210 -0.55199 -0.18647 0.18642 0.13884 D63 R13 D56 D54 D34 1 -0.13879 0.13839 0.11769 -0.11766 -0.11477 RFO step: Lambda0=4.429797618D-03 Lambda=-1.42283733D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.696 Iteration 1 RMS(Cart)= 0.03191216 RMS(Int)= 0.00050411 Iteration 2 RMS(Cart)= 0.00052598 RMS(Int)= 0.00021432 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00021432 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62797 0.01532 0.00000 -0.00358 -0.00383 2.62414 R2 2.65757 -0.01365 0.00000 -0.00166 -0.00218 2.65539 R3 2.05101 0.00172 0.00000 0.00359 0.00359 2.05460 R4 4.05243 0.00080 0.00000 0.17504 0.17521 4.22764 R5 2.05900 -0.00042 0.00000 -0.00085 -0.00085 2.05815 R6 2.84865 0.00305 0.00000 0.00834 0.00846 2.85712 R7 2.62795 0.01533 0.00000 -0.00357 -0.00381 2.62413 R8 4.05257 0.00080 0.00000 0.17514 0.17531 4.22788 R9 2.05900 -0.00041 0.00000 -0.00085 -0.00085 2.05815 R10 2.84863 0.00304 0.00000 0.00834 0.00846 2.85709 R11 2.05101 0.00172 0.00000 0.00359 0.00359 2.05460 R12 2.02848 0.00228 0.00000 0.00378 0.00378 2.03226 R13 2.64721 0.00406 0.00000 -0.01755 -0.01700 2.63021 R14 2.66902 -0.00857 0.00000 -0.02611 -0.02631 2.64271 R15 2.02848 0.00229 0.00000 0.00378 0.00378 2.03226 R16 2.66901 -0.00857 0.00000 -0.02610 -0.02630 2.64271 R17 2.09497 -0.00750 0.00000 -0.01620 -0.01605 2.07892 R18 2.09783 -0.00669 0.00000 -0.01456 -0.01456 2.08327 R19 2.91200 0.00339 0.00000 0.02077 0.02069 2.93269 R20 4.29116 0.00203 0.00000 0.05769 0.05775 4.34891 R21 2.09493 -0.00748 0.00000 -0.01617 -0.01602 2.07891 R22 2.09785 -0.00670 0.00000 -0.01457 -0.01457 2.08328 R23 4.29070 0.00203 0.00000 0.05768 0.05774 4.34844 R24 2.74457 -0.01321 0.00000 -0.03746 -0.03751 2.70707 R25 2.74458 -0.01322 0.00000 -0.03748 -0.03753 2.70706 R26 2.07411 -0.00233 0.00000 -0.00114 -0.00141 2.07269 R27 2.07527 -0.00199 0.00000 0.00038 0.00038 2.07565 A1 2.05848 -0.00022 0.00000 0.00588 0.00565 2.06413 A2 2.11455 -0.00009 0.00000 -0.00848 -0.00856 2.10599 A3 2.09699 -0.00005 0.00000 -0.00221 -0.00236 2.09462 A4 1.66892 0.00669 0.00000 0.03133 0.03110 1.70002 A5 2.10637 -0.00134 0.00000 -0.01237 -0.01278 2.09359 A6 2.09761 -0.00051 0.00000 0.00062 0.00112 2.09873 A7 1.71094 0.00004 0.00000 0.00498 0.00549 1.71643 A8 1.69724 -0.00309 0.00000 -0.03396 -0.03402 1.66322 A9 2.00369 0.00024 0.00000 0.01005 0.01000 2.01368 A10 1.66909 0.00668 0.00000 0.03127 0.03104 1.70013 A11 2.10634 -0.00134 0.00000 -0.01237 -0.01279 2.09355 A12 2.09773 -0.00051 0.00000 0.00062 0.00112 2.09885 A13 1.71083 0.00004 0.00000 0.00506 0.00556 1.71639 A14 1.69693 -0.00309 0.00000 -0.03396 -0.03402 1.66291 A15 2.00369 0.00024 0.00000 0.01005 0.01000 2.01369 A16 2.05851 -0.00022 0.00000 0.00588 0.00565 2.06416 A17 2.09698 -0.00005 0.00000 -0.00221 -0.00236 2.09462 A18 2.11453 -0.00009 0.00000 -0.00848 -0.00857 2.10596 A19 1.53285 0.00304 0.00000 0.00503 0.00436 1.53721 A20 1.88099 -0.00064 0.00000 -0.00871 -0.00865 1.87233 A21 1.79108 0.00539 0.00000 0.01998 0.01982 1.81090 A22 2.30125 -0.00511 0.00000 -0.03765 -0.03744 2.26381 A23 1.94090 0.00391 0.00000 0.03392 0.03382 1.97472 A24 1.90602 -0.00243 0.00000 -0.00156 -0.00171 1.90431 A25 1.88080 -0.00062 0.00000 -0.00866 -0.00860 1.87220 A26 1.53293 0.00303 0.00000 0.00495 0.00429 1.53721 A27 1.79135 0.00538 0.00000 0.01992 0.01976 1.81112 A28 2.30116 -0.00510 0.00000 -0.03758 -0.03737 2.26380 A29 1.90595 -0.00242 0.00000 -0.00153 -0.00169 1.90426 A30 1.94100 0.00390 0.00000 0.03385 0.03375 1.97475 A31 1.91812 -0.00015 0.00000 0.00340 0.00379 1.92190 A32 1.88381 0.00038 0.00000 -0.00509 -0.00513 1.87868 A33 1.96884 -0.00116 0.00000 -0.00094 -0.00131 1.96753 A34 1.84596 -0.00035 0.00000 -0.00171 -0.00183 1.84413 A35 1.93017 0.00093 0.00000 0.00724 0.00706 1.93723 A36 1.91231 0.00039 0.00000 -0.00331 -0.00303 1.90927 A37 2.14650 -0.00066 0.00000 0.00471 0.00485 2.15135 A38 1.96888 -0.00115 0.00000 -0.00093 -0.00130 1.96758 A39 1.91824 -0.00015 0.00000 0.00338 0.00377 1.92201 A40 1.88370 0.00038 0.00000 -0.00509 -0.00513 1.87858 A41 1.93017 0.00093 0.00000 0.00723 0.00705 1.93721 A42 1.91227 0.00039 0.00000 -0.00331 -0.00302 1.90924 A43 1.84594 -0.00035 0.00000 -0.00170 -0.00182 1.84412 A44 2.14652 -0.00067 0.00000 0.00472 0.00486 2.15139 A45 1.87454 0.00011 0.00000 -0.00454 -0.00454 1.87001 A46 1.87449 0.00012 0.00000 -0.00451 -0.00451 1.86998 A47 1.86178 0.00452 0.00000 0.01073 0.01080 1.87258 A48 1.89787 -0.00031 0.00000 0.00782 0.00759 1.90546 A49 1.88854 0.00115 0.00000 0.01768 0.01732 1.90586 A50 1.89782 -0.00030 0.00000 0.00784 0.00760 1.90543 A51 1.88859 0.00114 0.00000 0.01765 0.01729 1.90588 A52 2.02286 -0.00536 0.00000 -0.05675 -0.05655 1.96631 A53 1.07275 -0.00008 0.00000 -0.00575 -0.00593 1.06682 A54 1.81199 -0.00010 0.00000 -0.00097 -0.00099 1.81100 A55 1.81265 -0.00011 0.00000 -0.00104 -0.00106 1.81160 D1 -1.16001 0.00333 0.00000 0.01116 0.01147 -1.14855 D2 -2.95430 -0.00061 0.00000 -0.01160 -0.01131 -2.96561 D3 0.61607 0.00369 0.00000 -0.00945 -0.00927 0.60680 D4 1.80815 0.00098 0.00000 -0.02040 -0.02026 1.78789 D5 0.01386 -0.00297 0.00000 -0.04316 -0.04303 -0.02917 D6 -2.69895 0.00134 0.00000 -0.04101 -0.04099 -2.73994 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.97001 -0.00234 0.00000 -0.03190 -0.03217 2.93784 D9 -2.96998 0.00234 0.00000 0.03189 0.03216 -2.93782 D10 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00003 D11 -1.31366 0.00196 0.00000 0.02337 0.02343 -1.29023 D12 1.01721 -0.00249 0.00000 -0.01745 -0.01720 1.00002 D13 3.02785 -0.00299 0.00000 -0.01349 -0.01354 3.01431 D14 0.81782 0.00211 0.00000 0.01880 0.01893 0.83675 D15 -3.13449 -0.00234 0.00000 -0.02201 -0.02170 3.12699 D16 -1.12385 -0.00284 0.00000 -0.01805 -0.01805 -1.14190 D17 2.84978 0.00168 0.00000 0.02273 0.02294 2.87273 D18 -1.10253 -0.00276 0.00000 -0.01808 -0.01769 -1.12021 D19 0.90811 -0.00327 0.00000 -0.01412 -0.01403 0.89408 D20 -0.58709 -0.00322 0.00000 0.01122 0.01103 -0.57606 D21 -2.74992 -0.00349 0.00000 -0.00006 -0.00007 -2.74999 D22 1.52807 -0.00320 0.00000 0.00298 0.00294 1.53101 D23 1.17302 0.00265 0.00000 0.02745 0.02702 1.20004 D24 -0.98982 0.00239 0.00000 0.01617 0.01591 -0.97390 D25 -2.99501 0.00268 0.00000 0.01920 0.01892 -2.97608 D26 2.95935 0.00120 0.00000 0.01837 0.01822 2.97757 D27 0.79651 0.00094 0.00000 0.00709 0.00712 0.80363 D28 -1.20867 0.00122 0.00000 0.01013 0.01013 -1.19855 D29 1.15995 -0.00334 0.00000 -0.01121 -0.01151 1.14844 D30 -1.80825 -0.00098 0.00000 0.02036 0.02022 -1.78802 D31 2.95420 0.00061 0.00000 0.01161 0.01131 2.96552 D32 -0.01399 0.00297 0.00000 0.04318 0.04305 0.02905 D33 -0.61590 -0.00369 0.00000 0.00944 0.00926 -0.60664 D34 2.69909 -0.00134 0.00000 0.04101 0.04099 2.74008 D35 -1.01656 0.00248 0.00000 0.01739 0.01714 -0.99942 D36 1.31421 -0.00195 0.00000 -0.02336 -0.02343 1.29079 D37 -3.02716 0.00298 0.00000 0.01341 0.01346 -3.01370 D38 3.13517 0.00233 0.00000 0.02196 0.02165 -3.12637 D39 -0.81725 -0.00211 0.00000 -0.01880 -0.01892 -0.83617 D40 1.12456 0.00283 0.00000 0.01797 0.01797 1.14253 D41 1.10329 0.00276 0.00000 0.01800 0.01760 1.12089 D42 -2.84912 -0.00168 0.00000 -0.02276 -0.02296 -2.87209 D43 -0.90732 0.00326 0.00000 0.01401 0.01392 -0.89339 D44 2.74921 0.00349 0.00000 0.00010 0.00011 2.74933 D45 -1.52876 0.00320 0.00000 -0.00293 -0.00290 -1.53166 D46 0.58650 0.00322 0.00000 -0.01119 -0.01101 0.57549 D47 0.98907 -0.00238 0.00000 -0.01605 -0.01580 0.97327 D48 2.99428 -0.00267 0.00000 -0.01909 -0.01881 2.97546 D49 -1.17365 -0.00264 0.00000 -0.02735 -0.02692 -1.20057 D50 -0.79698 -0.00094 0.00000 -0.00707 -0.00709 -0.80407 D51 1.20823 -0.00123 0.00000 -0.01010 -0.01010 1.19813 D52 -2.95970 -0.00120 0.00000 -0.01836 -0.01821 -2.97791 D53 -0.00037 0.00000 0.00000 0.00005 0.00005 -0.00032 D54 -1.80686 -0.00098 0.00000 0.02198 0.02167 -1.78519 D55 1.93316 0.00478 0.00000 0.01816 0.01791 1.95107 D56 1.80623 0.00098 0.00000 -0.02187 -0.02156 1.78468 D57 -0.00026 0.00000 0.00000 0.00006 0.00006 -0.00020 D58 -2.54342 0.00576 0.00000 -0.00376 -0.00370 -2.54713 D59 -1.93370 -0.00478 0.00000 -0.01809 -0.01784 -1.95154 D60 2.54300 -0.00576 0.00000 0.00384 0.00378 2.54678 D61 -0.00017 0.00000 0.00000 0.00002 0.00002 -0.00015 D62 -1.95597 -0.00008 0.00000 0.01350 0.01347 -1.94250 D63 2.71124 -0.00651 0.00000 -0.00819 -0.00844 2.70280 D64 0.03645 0.00082 0.00000 0.01264 0.01255 0.04901 D65 1.95613 0.00009 0.00000 -0.01349 -0.01346 1.94267 D66 -0.03618 -0.00082 0.00000 -0.01267 -0.01259 -0.04877 D67 -2.71085 0.00650 0.00000 0.00809 0.00834 -2.70251 D68 -1.72239 0.00041 0.00000 -0.02533 -0.02535 -1.74774 D69 2.53163 0.00023 0.00000 -0.02011 -0.02020 2.51143 D70 0.46267 -0.00052 0.00000 -0.01898 -0.01924 0.44344 D71 0.00038 0.00000 0.00000 -0.00002 -0.00002 0.00036 D72 2.15662 -0.00034 0.00000 0.00918 0.00933 2.16594 D73 -2.09848 0.00001 0.00000 0.00935 0.00940 -2.08908 D74 -2.15568 0.00034 0.00000 -0.00923 -0.00938 -2.16506 D75 0.00056 0.00000 0.00000 -0.00003 -0.00003 0.00052 D76 2.02865 0.00035 0.00000 0.00014 0.00003 2.02868 D77 2.09936 -0.00001 0.00000 -0.00939 -0.00944 2.08992 D78 -2.02758 -0.00034 0.00000 -0.00020 -0.00010 -2.02768 D79 0.00051 0.00000 0.00000 -0.00003 -0.00003 0.00048 D80 -0.50794 0.00079 0.00000 0.02365 0.02379 -0.48415 D81 1.21039 0.00071 0.00000 0.02199 0.02209 1.23248 D82 1.72155 -0.00041 0.00000 0.02538 0.02540 1.74696 D83 -0.46365 0.00052 0.00000 0.01904 0.01930 -0.44435 D84 -2.53255 -0.00023 0.00000 0.02016 0.02026 -2.51229 D85 0.50837 -0.00079 0.00000 -0.02368 -0.02381 0.48456 D86 -1.20885 -0.00071 0.00000 -0.02212 -0.02222 -1.23107 D87 0.05740 0.00153 0.00000 0.02049 0.02053 0.07793 D88 -1.98655 -0.00038 0.00000 0.00157 0.00166 -1.98490 D89 2.08588 0.00575 0.00000 0.05532 0.05564 2.14152 D90 -0.05751 -0.00153 0.00000 -0.02048 -0.02052 -0.07802 D91 1.98649 0.00038 0.00000 -0.00157 -0.00166 1.98483 D92 -2.08595 -0.00575 0.00000 -0.05533 -0.05565 -2.14159 D93 0.45592 0.00258 0.00000 0.01377 0.01392 0.46983 D94 1.56440 0.00246 0.00000 0.00749 0.00744 1.57184 D95 -1.56491 -0.00246 0.00000 -0.00743 -0.00738 -1.57230 D96 -0.45643 -0.00258 0.00000 -0.01372 -0.01387 -0.47029 D97 2.58708 0.00006 0.00000 0.00318 0.00328 2.59036 D98 -2.58762 -0.00006 0.00000 -0.00311 -0.00321 -2.59083 Item Value Threshold Converged? Maximum Force 0.015329 0.000450 NO RMS Force 0.003645 0.000300 NO Maximum Displacement 0.121685 0.001800 NO RMS Displacement 0.031915 0.001200 NO Predicted change in Energy=-4.924160D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.072420 0.703003 -0.677569 2 6 0 1.134930 1.360207 0.108246 3 6 0 1.135355 -1.360215 0.107327 4 6 0 2.072628 -0.702169 -0.678034 5 6 0 -0.689409 0.696051 -1.003332 6 1 0 -0.418937 1.383212 -1.785122 7 6 0 -0.689466 -0.695796 -1.003563 8 1 0 -0.419200 -1.382712 -1.785640 9 1 0 0.999515 -2.436007 0.005275 10 1 0 0.998771 2.436035 0.007018 11 6 0 0.709827 -0.776505 1.435511 12 1 0 -0.275976 -1.170752 1.723653 13 1 0 1.412466 -1.142877 2.201931 14 6 0 0.709860 0.775409 1.436113 15 1 0 -0.275774 1.169458 1.725074 16 1 0 1.412893 1.141126 2.202490 17 8 0 -1.746762 -1.153627 -0.210963 18 8 0 -1.746771 1.153768 -0.210757 19 6 0 -2.383989 0.000020 0.350415 20 1 0 -2.236498 -0.000056 1.437274 21 1 0 -3.445282 0.000027 0.067371 22 1 0 2.656600 1.247172 -1.415621 23 1 0 2.656990 -1.245671 -1.416434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388635 0.000000 3 C 2.398129 2.720422 0.000000 4 C 1.405173 2.398105 1.388631 0.000000 5 C 2.780984 2.237169 2.965056 3.112826 0.000000 6 H 2.810021 2.449464 3.677442 3.432544 1.075426 7 C 3.113025 2.965078 2.237298 2.781218 1.391847 8 H 3.433103 3.677734 2.449586 2.810540 2.237470 9 H 3.386854 3.800023 1.089125 2.150505 3.698586 10 H 2.150530 1.089125 3.800031 3.386856 2.626463 11 C 2.917312 2.551056 1.511908 2.515914 3.173995 12 H 3.846009 3.317521 2.154126 3.391697 3.330515 13 H 3.483436 3.275053 2.124004 2.987345 4.251264 14 C 2.515842 1.511920 2.551002 2.917189 2.813387 15 H 3.391797 2.154206 3.317776 3.846155 2.799895 16 H 2.986916 2.123939 3.274667 3.482873 3.859413 17 O 4.272112 3.837370 2.906989 3.874236 2.273137 18 O 3.873928 2.906645 3.837700 4.272079 1.398462 19 C 4.627150 3.780417 3.780889 4.627333 2.277870 20 H 4.851147 3.870809 3.871458 4.851397 2.972307 21 H 5.611964 4.778086 4.778503 5.612133 3.037381 22 H 1.087248 2.156485 3.381128 2.164484 3.416064 23 H 2.164481 3.381112 2.156465 1.087248 3.890929 6 7 8 9 10 6 H 0.000000 7 C 2.237475 0.000000 8 H 2.765924 1.075426 0.000000 9 H 4.450164 2.626546 2.515861 0.000000 10 H 2.515969 3.698619 4.450516 4.872042 0.000000 11 C 4.038683 2.813115 3.466699 2.209851 3.527676 12 H 4.342196 2.798976 3.518605 2.486075 4.192938 13 H 5.062781 3.859170 4.394684 2.582249 4.218696 14 C 3.466981 3.174047 4.038806 3.527661 2.209855 15 H 3.519611 3.331032 4.342724 4.193262 2.486041 16 H 4.394913 4.251232 5.062757 4.218355 2.582321 17 O 3.267514 1.398463 2.072319 3.038633 4.524505 18 O 2.072296 2.273175 3.267481 4.524958 3.038032 19 C 3.214835 2.277900 3.214821 4.183474 4.182721 20 H 3.949784 2.972381 3.949871 4.296075 4.295013 21 H 3.808371 3.037366 3.808252 5.068958 5.068272 22 H 3.100639 3.891153 4.063711 4.281434 2.487105 23 H 4.063039 3.416372 3.101297 2.487042 4.281456 11 12 13 14 15 11 C 0.000000 12 H 1.100119 0.000000 13 H 1.102420 1.755096 0.000000 14 C 1.551915 2.200476 2.181732 0.000000 15 H 2.200461 2.340210 2.902489 1.100112 0.000000 16 H 2.181712 2.902816 2.284003 1.102424 1.755086 17 O 2.981263 2.430277 3.975286 3.531152 3.362851 18 O 3.531434 3.362822 4.590906 2.981673 2.431362 19 C 3.369292 2.774926 4.375775 3.369254 2.775220 20 H 3.046917 2.301345 3.899446 3.046699 2.301093 21 H 4.442943 3.762777 5.427734 4.442958 3.763154 22 H 4.001768 4.929645 4.510752 3.484931 4.297537 23 H 3.484990 4.297447 3.827789 4.001638 4.929810 16 17 18 19 20 16 H 0.000000 17 O 4.590650 0.000000 18 O 3.975852 2.307395 0.000000 19 C 4.375914 1.432518 1.432513 0.000000 20 H 3.899475 2.070569 2.070543 1.096821 0.000000 21 H 5.427956 2.072042 2.072055 1.098388 1.826963 22 H 3.827373 5.157968 4.566191 5.484688 5.799741 23 H 4.510121 4.566691 5.157915 5.484978 5.800124 21 22 23 21 H 0.000000 22 H 6.402155 0.000000 23 H 6.402434 2.492843 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.067907 0.703039 -0.707972 2 6 0 1.141835 1.360216 0.091289 3 6 0 1.142275 -1.360206 0.090304 4 6 0 2.068124 -0.702133 -0.708470 5 6 0 -0.698330 0.696063 -0.993894 6 1 0 -0.439162 1.383245 -1.779485 7 6 0 -0.698375 -0.695783 -0.994155 8 1 0 -0.439402 -1.382679 -1.780061 9 1 0 1.004990 -2.435997 -0.009804 10 1 0 1.004219 2.436045 -0.007943 11 6 0 0.735929 -0.776530 1.424496 12 1 0 -0.245614 -1.170794 1.726808 13 1 0 1.449546 -1.142910 2.180701 14 6 0 0.735954 0.775385 1.425131 15 1 0 -0.245417 1.169416 1.728278 16 1 0 1.449956 1.141092 2.181304 17 8 0 -1.744132 -1.153643 -0.186408 18 8 0 -1.744163 1.153752 -0.186150 19 6 0 -2.373214 -0.000015 0.384122 20 1 0 -2.210073 -0.000114 1.468743 21 1 0 -3.438476 -0.000014 0.116404 22 1 0 2.641383 1.247231 -1.454355 23 1 0 2.641789 -1.245612 -1.455229 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9063133 1.0592567 0.9900066 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 656.3051760109 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.95D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 2\EXO product\reoptimising from B3lyp product\EXO Unfrozen TS optimised to ts B3LYP jjr115 ex 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 -0.000013 -0.006241 -0.000004 Ang= -0.72 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.486810712 A.U. after 13 cycles NFock= 13 Conv=0.40D-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 0.008263421 -0.006047714 0.001197217 2 6 -0.008640239 -0.000591737 -0.003673212 3 6 -0.008650567 0.000581872 -0.003669496 4 6 0.008263282 0.006048622 0.001196366 5 6 0.000813318 0.009570851 0.009127482 6 1 -0.001637521 -0.002793400 -0.004257035 7 6 0.000815413 -0.009552272 0.009115356 8 1 -0.001633500 0.002790013 -0.004252069 9 1 0.002391040 -0.000227565 0.000485886 10 1 0.002388711 0.000227090 0.000481955 11 6 0.000201726 -0.002881512 0.004854158 12 1 0.003332331 -0.000537645 -0.001793201 13 1 -0.001504989 0.000583489 -0.001409102 14 6 0.000208782 0.002876130 0.004859118 15 1 0.003324601 0.000541717 -0.001800305 16 1 -0.001509194 -0.000581010 -0.001408368 17 8 -0.004062818 0.005743635 -0.001403001 18 8 -0.004067963 -0.005752210 -0.001400557 19 6 0.007254709 0.000003706 -0.007836755 20 1 -0.003962289 -0.000004012 0.000137168 21 1 -0.000423913 0.000001139 0.003741801 22 1 -0.000582071 0.000240812 -0.001147037 23 1 -0.000582270 -0.000240001 -0.001146369 ------------------------------------------------------------------- Cartesian Forces: Max 0.009570851 RMS 0.004103872 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005758291 RMS 0.001409508 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 --- -0.04204 0.00052 0.00057 0.00209 0.00370 Eigenvalues --- 0.00737 0.01363 0.01369 0.01493 0.01583 Eigenvalues --- 0.01828 0.01977 0.02291 0.02359 0.02510 Eigenvalues --- 0.02908 0.03108 0.03316 0.03320 0.03726 Eigenvalues --- 0.04171 0.04290 0.04730 0.05029 0.05279 Eigenvalues --- 0.05302 0.05452 0.05632 0.06218 0.06465 Eigenvalues --- 0.08241 0.08399 0.08865 0.09430 0.11209 Eigenvalues --- 0.11789 0.12182 0.12728 0.15490 0.16236 Eigenvalues --- 0.16922 0.18898 0.23090 0.23912 0.25534 Eigenvalues --- 0.26074 0.27576 0.28269 0.29836 0.30386 Eigenvalues --- 0.31002 0.32082 0.33288 0.33985 0.35164 Eigenvalues --- 0.35184 0.36042 0.36146 0.38803 0.38925 Eigenvalues --- 0.40715 0.40996 0.43291 Eigenvectors required to have negative eigenvalues: R4 R8 D60 D58 D67 1 -0.55582 -0.55571 -0.18268 0.18264 0.14312 D63 R13 D56 D54 D34 1 -0.14310 0.13455 0.11442 -0.11438 -0.11014 RFO step: Lambda0=7.663368758D-04 Lambda=-3.69328319D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02753333 RMS(Int)= 0.00035361 Iteration 2 RMS(Cart)= 0.00034733 RMS(Int)= 0.00016674 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00016674 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62414 0.00576 0.00000 -0.00474 -0.00487 2.61927 R2 2.65539 -0.00454 0.00000 0.00383 0.00356 2.65895 R3 2.05460 0.00059 0.00000 0.00191 0.00191 2.05651 R4 4.22764 0.00084 0.00000 0.12826 0.12840 4.35603 R5 2.05815 -0.00012 0.00000 -0.00020 -0.00020 2.05794 R6 2.85712 0.00125 0.00000 0.00509 0.00513 2.86225 R7 2.62413 0.00576 0.00000 -0.00474 -0.00487 2.61926 R8 4.22788 0.00084 0.00000 0.12848 0.12861 4.35649 R9 2.05815 -0.00012 0.00000 -0.00020 -0.00020 2.05794 R10 2.85709 0.00125 0.00000 0.00509 0.00513 2.86222 R11 2.05460 0.00059 0.00000 0.00191 0.00191 2.05651 R12 2.03226 0.00090 0.00000 0.00291 0.00291 2.03517 R13 2.63021 0.00241 0.00000 -0.00817 -0.00775 2.62246 R14 2.64271 -0.00220 0.00000 -0.01145 -0.01145 2.63126 R15 2.03226 0.00090 0.00000 0.00291 0.00291 2.03517 R16 2.64271 -0.00220 0.00000 -0.01146 -0.01146 2.63125 R17 2.07892 -0.00230 0.00000 -0.00847 -0.00847 2.07045 R18 2.08327 -0.00213 0.00000 -0.00674 -0.00674 2.07653 R19 2.93269 0.00133 0.00000 0.01205 0.01198 2.94467 R20 4.34891 0.00153 0.00000 0.07401 0.07401 4.42292 R21 2.07891 -0.00230 0.00000 -0.00846 -0.00846 2.07045 R22 2.08328 -0.00213 0.00000 -0.00675 -0.00675 2.07653 R23 4.34844 0.00153 0.00000 0.07410 0.07410 4.42254 R24 2.70707 -0.00402 0.00000 -0.01496 -0.01507 2.69200 R25 2.70706 -0.00402 0.00000 -0.01496 -0.01508 2.69198 R26 2.07269 -0.00059 0.00000 0.00197 0.00182 2.07451 R27 2.07565 -0.00055 0.00000 0.00032 0.00032 2.07597 A1 2.06413 -0.00015 0.00000 0.00346 0.00333 2.06746 A2 2.10599 -0.00008 0.00000 -0.00659 -0.00681 2.09918 A3 2.09462 0.00001 0.00000 -0.00354 -0.00382 2.09081 A4 1.70002 0.00292 0.00000 0.02267 0.02254 1.72256 A5 2.09359 -0.00069 0.00000 -0.01169 -0.01212 2.08147 A6 2.09873 -0.00030 0.00000 0.00094 0.00118 2.09991 A7 1.71643 0.00018 0.00000 0.01632 0.01655 1.73298 A8 1.66322 -0.00130 0.00000 -0.02535 -0.02532 1.63790 A9 2.01368 0.00020 0.00000 0.00481 0.00491 2.01860 A10 1.70013 0.00292 0.00000 0.02256 0.02243 1.72256 A11 2.09355 -0.00069 0.00000 -0.01167 -0.01210 2.08145 A12 2.09885 -0.00030 0.00000 0.00092 0.00115 2.10000 A13 1.71639 0.00019 0.00000 0.01639 0.01661 1.73301 A14 1.66291 -0.00130 0.00000 -0.02531 -0.02527 1.63763 A15 2.01369 0.00020 0.00000 0.00482 0.00493 2.01862 A16 2.06416 -0.00015 0.00000 0.00346 0.00334 2.06750 A17 2.09462 0.00001 0.00000 -0.00354 -0.00382 2.09080 A18 2.10596 -0.00008 0.00000 -0.00659 -0.00681 2.09915 A19 1.53721 0.00144 0.00000 0.00839 0.00790 1.54511 A20 1.87233 -0.00033 0.00000 -0.00654 -0.00652 1.86581 A21 1.81090 0.00234 0.00000 0.03143 0.03136 1.84225 A22 2.26381 -0.00235 0.00000 -0.03658 -0.03640 2.22741 A23 1.97472 0.00161 0.00000 0.02150 0.02101 1.99572 A24 1.90431 -0.00096 0.00000 -0.00065 -0.00089 1.90341 A25 1.87220 -0.00033 0.00000 -0.00652 -0.00650 1.86570 A26 1.53721 0.00144 0.00000 0.00828 0.00778 1.54500 A27 1.81112 0.00233 0.00000 0.03133 0.03126 1.84238 A28 2.26380 -0.00235 0.00000 -0.03651 -0.03633 2.22747 A29 1.90426 -0.00096 0.00000 -0.00061 -0.00085 1.90341 A30 1.97475 0.00161 0.00000 0.02147 0.02099 1.99574 A31 1.92190 -0.00001 0.00000 -0.00738 -0.00713 1.91478 A32 1.87868 0.00009 0.00000 -0.00034 -0.00038 1.87830 A33 1.96753 -0.00039 0.00000 -0.00012 -0.00030 1.96723 A34 1.84413 -0.00013 0.00000 -0.00040 -0.00046 1.84367 A35 1.93723 0.00030 0.00000 0.01025 0.01011 1.94734 A36 1.90927 0.00015 0.00000 -0.00234 -0.00217 1.90710 A37 2.15135 0.00000 0.00000 0.00512 0.00494 2.15629 A38 1.96758 -0.00039 0.00000 -0.00013 -0.00031 1.96727 A39 1.92201 -0.00001 0.00000 -0.00742 -0.00717 1.91484 A40 1.87858 0.00009 0.00000 -0.00032 -0.00035 1.87822 A41 1.93721 0.00030 0.00000 0.01025 0.01011 1.94732 A42 1.90924 0.00015 0.00000 -0.00232 -0.00216 1.90709 A43 1.84412 -0.00013 0.00000 -0.00039 -0.00045 1.84367 A44 2.15139 0.00000 0.00000 0.00512 0.00495 2.15633 A45 1.87001 0.00008 0.00000 -0.00302 -0.00318 1.86683 A46 1.86998 0.00008 0.00000 -0.00300 -0.00316 1.86682 A47 1.87258 0.00166 0.00000 0.00328 0.00294 1.87552 A48 1.90546 -0.00011 0.00000 0.01089 0.01094 1.91640 A49 1.90586 0.00048 0.00000 0.01019 0.01011 1.91597 A50 1.90543 -0.00010 0.00000 0.01092 0.01097 1.91639 A51 1.90588 0.00047 0.00000 0.01018 0.01010 1.91598 A52 1.96631 -0.00221 0.00000 -0.04334 -0.04331 1.92300 A53 1.06682 -0.00019 0.00000 -0.00789 -0.00797 1.05885 A54 1.81100 -0.00015 0.00000 -0.00268 -0.00268 1.80833 A55 1.81160 -0.00015 0.00000 -0.00289 -0.00288 1.80871 D1 -1.14855 0.00144 0.00000 0.00814 0.00825 -1.14029 D2 -2.96561 -0.00042 0.00000 -0.02219 -0.02191 -2.98751 D3 0.60680 0.00163 0.00000 -0.00762 -0.00750 0.59931 D4 1.78789 0.00025 0.00000 -0.02887 -0.02886 1.75904 D5 -0.02917 -0.00160 0.00000 -0.05920 -0.05901 -0.08818 D6 -2.73994 0.00045 0.00000 -0.04462 -0.04461 -2.78455 D7 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D8 2.93784 -0.00119 0.00000 -0.03715 -0.03731 2.90054 D9 -2.93782 0.00118 0.00000 0.03712 0.03728 -2.90054 D10 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00002 D11 -1.29023 0.00100 0.00000 0.02562 0.02567 -1.26456 D12 1.00002 -0.00104 0.00000 -0.01185 -0.01171 0.98831 D13 3.01431 -0.00119 0.00000 -0.00085 -0.00093 3.01338 D14 0.83675 0.00107 0.00000 0.02319 0.02343 0.86018 D15 3.12699 -0.00097 0.00000 -0.01428 -0.01395 3.11304 D16 -1.14190 -0.00112 0.00000 -0.00328 -0.00317 -1.14507 D17 2.87273 0.00103 0.00000 0.02569 0.02583 2.89856 D18 -1.12021 -0.00101 0.00000 -0.01178 -0.01155 -1.13176 D19 0.89408 -0.00115 0.00000 -0.00078 -0.00077 0.89331 D20 -0.57606 -0.00147 0.00000 0.00841 0.00829 -0.56777 D21 -2.74999 -0.00157 0.00000 0.00074 0.00075 -2.74924 D22 1.53101 -0.00147 0.00000 0.00522 0.00517 1.53618 D23 1.20004 0.00110 0.00000 0.01972 0.01950 1.21953 D24 -0.97390 0.00100 0.00000 0.01204 0.01196 -0.96194 D25 -2.97608 0.00111 0.00000 0.01652 0.01638 -2.95970 D26 2.97757 0.00069 0.00000 0.02621 0.02620 3.00377 D27 0.80363 0.00059 0.00000 0.01854 0.01866 0.82229 D28 -1.19855 0.00070 0.00000 0.02302 0.02308 -1.17547 D29 1.14844 -0.00144 0.00000 -0.00817 -0.00828 1.14016 D30 -1.78802 -0.00026 0.00000 0.02883 0.02882 -1.75920 D31 2.96552 0.00042 0.00000 0.02218 0.02189 2.98741 D32 0.02905 0.00160 0.00000 0.05918 0.05900 0.08805 D33 -0.60664 -0.00163 0.00000 0.00761 0.00749 -0.59915 D34 2.74008 -0.00045 0.00000 0.04461 0.04459 2.78468 D35 -0.99942 0.00104 0.00000 0.01166 0.01152 -0.98790 D36 1.29079 -0.00100 0.00000 -0.02577 -0.02582 1.26497 D37 -3.01370 0.00118 0.00000 0.00065 0.00073 -3.01297 D38 -3.12637 0.00097 0.00000 0.01407 0.01374 -3.11263 D39 -0.83617 -0.00107 0.00000 -0.02335 -0.02359 -0.85976 D40 1.14253 0.00111 0.00000 0.00306 0.00296 1.14548 D41 1.12089 0.00101 0.00000 0.01155 0.01132 1.13221 D42 -2.87209 -0.00103 0.00000 -0.02588 -0.02602 -2.89811 D43 -0.89339 0.00115 0.00000 0.00054 0.00053 -0.89286 D44 2.74933 0.00157 0.00000 -0.00060 -0.00062 2.74871 D45 -1.53166 0.00147 0.00000 -0.00509 -0.00504 -1.53670 D46 0.57549 0.00147 0.00000 -0.00831 -0.00819 0.56729 D47 0.97327 -0.00100 0.00000 -0.01180 -0.01172 0.96155 D48 2.97546 -0.00110 0.00000 -0.01629 -0.01614 2.95932 D49 -1.20057 -0.00110 0.00000 -0.01951 -0.01929 -1.21987 D50 -0.80407 -0.00059 0.00000 -0.01839 -0.01851 -0.82258 D51 1.19813 -0.00070 0.00000 -0.02288 -0.02294 1.17519 D52 -2.97791 -0.00069 0.00000 -0.02610 -0.02609 -3.00400 D53 -0.00032 0.00000 0.00000 0.00012 0.00012 -0.00020 D54 -1.78519 -0.00053 0.00000 0.01278 0.01274 -1.77245 D55 1.95107 0.00209 0.00000 0.03291 0.03273 1.98380 D56 1.78468 0.00053 0.00000 -0.01245 -0.01241 1.77226 D57 -0.00020 0.00000 0.00000 0.00021 0.00021 0.00001 D58 -2.54713 0.00262 0.00000 0.02035 0.02020 -2.52692 D59 -1.95154 -0.00209 0.00000 -0.03276 -0.03258 -1.98412 D60 2.54678 -0.00262 0.00000 -0.02010 -0.01996 2.52682 D61 -0.00015 0.00000 0.00000 0.00004 0.00004 -0.00012 D62 -1.94250 0.00021 0.00000 0.01916 0.01909 -1.92341 D63 2.70280 -0.00289 0.00000 -0.01012 -0.01064 2.69215 D64 0.04901 0.00057 0.00000 0.02680 0.02682 0.07583 D65 1.94267 -0.00021 0.00000 -0.01922 -0.01915 1.92352 D66 -0.04877 -0.00057 0.00000 -0.02686 -0.02688 -0.07564 D67 -2.70251 0.00289 0.00000 0.00990 0.01041 -2.69210 D68 -1.74774 -0.00017 0.00000 -0.02718 -0.02721 -1.77495 D69 2.51143 -0.00020 0.00000 -0.02294 -0.02305 2.48838 D70 0.44344 -0.00046 0.00000 -0.02532 -0.02554 0.41789 D71 0.00036 0.00000 0.00000 -0.00007 -0.00007 0.00029 D72 2.16594 -0.00007 0.00000 -0.00209 -0.00200 2.16394 D73 -2.08908 0.00004 0.00000 0.00200 0.00205 -2.08703 D74 -2.16506 0.00007 0.00000 0.00189 0.00180 -2.16326 D75 0.00052 0.00000 0.00000 -0.00013 -0.00013 0.00039 D76 2.02868 0.00011 0.00000 0.00396 0.00392 2.03260 D77 2.08992 -0.00004 0.00000 -0.00218 -0.00222 2.08770 D78 -2.02768 -0.00011 0.00000 -0.00419 -0.00415 -2.03183 D79 0.00048 0.00000 0.00000 -0.00011 -0.00011 0.00037 D80 -0.48415 0.00060 0.00000 0.03138 0.03137 -0.45278 D81 1.23248 0.00047 0.00000 0.02813 0.02813 1.26061 D82 1.74696 0.00017 0.00000 0.02736 0.02740 1.77435 D83 -0.44435 0.00046 0.00000 0.02555 0.02577 -0.41858 D84 -2.51229 0.00020 0.00000 0.02314 0.02325 -2.48904 D85 0.48456 -0.00060 0.00000 -0.03148 -0.03147 0.45309 D86 -1.23107 -0.00048 0.00000 -0.02857 -0.02857 -1.25964 D87 0.07793 0.00102 0.00000 0.04305 0.04322 0.12115 D88 -1.98490 0.00028 0.00000 0.02236 0.02238 -1.96252 D89 2.14152 0.00278 0.00000 0.06250 0.06256 2.20408 D90 -0.07802 -0.00102 0.00000 -0.04303 -0.04320 -0.12122 D91 1.98483 -0.00028 0.00000 -0.02235 -0.02237 1.96245 D92 -2.14159 -0.00278 0.00000 -0.06249 -0.06255 -2.20414 D93 0.46983 0.00106 0.00000 0.01277 0.01281 0.48264 D94 1.57184 0.00082 0.00000 0.00372 0.00369 1.57553 D95 -1.57230 -0.00082 0.00000 -0.00355 -0.00352 -1.57582 D96 -0.47029 -0.00106 0.00000 -0.01259 -0.01264 -0.48293 D97 2.59036 0.00012 0.00000 0.00462 0.00465 2.59501 D98 -2.59083 -0.00012 0.00000 -0.00443 -0.00447 -2.59529 Item Value Threshold Converged? Maximum Force 0.005758 0.000450 NO RMS Force 0.001410 0.000300 NO Maximum Displacement 0.117895 0.001800 NO RMS Displacement 0.027492 0.001200 NO Predicted change in Energy=-1.626690D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.111504 0.703892 -0.658206 2 6 0 1.169786 1.363975 0.115499 3 6 0 1.170181 -1.364029 0.114638 4 6 0 2.111688 -0.703164 -0.658645 5 6 0 -0.731375 0.694084 -1.002705 6 1 0 -0.454972 1.351681 -1.809564 7 6 0 -0.731424 -0.693662 -1.003028 8 1 0 -0.455074 -1.350955 -1.810151 9 1 0 1.061820 -2.443015 0.014611 10 1 0 1.061159 2.443007 0.016256 11 6 0 0.721094 -0.779661 1.437860 12 1 0 -0.262080 -1.182631 1.705077 13 1 0 1.410474 -1.142561 2.212804 14 6 0 0.721091 0.778594 1.438421 15 1 0 -0.261984 1.181352 1.706316 16 1 0 1.410763 1.140923 2.213372 17 8 0 -1.797833 -1.148440 -0.231845 18 8 0 -1.797842 1.148587 -0.231433 19 6 0 -2.415182 -0.000027 0.342046 20 1 0 -2.263022 -0.000214 1.429233 21 1 0 -3.488875 0.000009 0.109656 22 1 0 2.676975 1.244946 -1.414386 23 1 0 2.677316 -1.243587 -1.415160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386059 0.000000 3 C 2.399932 2.728004 0.000000 4 C 1.407056 2.399905 1.386054 0.000000 5 C 2.863692 2.305113 3.016653 3.186485 0.000000 6 H 2.886530 2.519099 3.703884 3.483496 1.076966 7 C 3.186581 3.016550 2.305358 2.863910 1.387746 8 H 3.483776 3.703936 2.519213 2.886843 2.215964 9 H 3.384899 3.809857 1.089017 2.140696 3.753914 10 H 2.140711 1.089018 3.809867 3.384892 2.703736 11 C 2.920216 2.558347 1.514623 2.516930 3.199679 12 H 3.844213 3.325989 2.147970 3.384058 3.327819 13 H 3.484756 3.277093 2.123461 2.988309 4.277882 14 C 2.516877 1.514635 2.558303 2.920111 2.841812 15 H 3.384136 2.148026 3.326184 3.844316 2.792231 16 H 2.987974 2.123415 3.276789 3.484313 3.889931 17 O 4.346933 3.903798 2.995936 3.957876 2.264167 18 O 3.957634 2.995591 3.904121 4.346943 1.392402 19 C 4.689018 3.842371 3.842791 4.689172 2.263924 20 H 4.897923 3.920597 3.921102 4.898109 2.956741 21 H 5.696429 4.854231 4.854629 5.696582 3.053341 22 H 1.088258 2.150892 3.378623 2.164677 3.477036 23 H 2.164671 3.378601 2.150871 1.088259 3.942571 6 7 8 9 10 6 H 0.000000 7 C 2.215932 0.000000 8 H 2.702636 1.076964 0.000000 9 H 4.475265 2.703988 2.612148 0.000000 10 H 2.612137 3.753796 4.475362 4.886022 0.000000 11 C 4.058512 2.841680 3.501332 2.215509 3.538671 12 H 4.337356 2.791633 3.524544 2.489771 4.212876 13 H 5.087296 3.889835 4.439353 2.577750 4.219377 14 C 3.501566 3.199689 4.058517 3.538657 2.215507 15 H 3.525290 3.328153 4.337673 4.213118 2.489735 16 H 4.439527 4.277838 5.087193 4.219114 2.577783 17 O 3.247011 1.392399 2.082081 3.148695 4.597160 18 O 2.082077 2.264174 3.247012 4.597587 3.148135 19 C 3.209200 2.263933 3.209202 4.262035 4.261396 20 H 3.947972 2.956782 3.948011 4.361538 4.360735 21 H 3.836013 3.053322 3.835976 5.165871 5.165246 22 H 3.158583 3.942664 4.087182 4.272214 2.468390 23 H 4.086833 3.477324 3.159021 2.468339 4.272224 11 12 13 14 15 11 C 0.000000 12 H 1.095637 0.000000 13 H 1.098853 1.748379 0.000000 14 C 1.558255 2.210008 2.183060 0.000000 15 H 2.209996 2.363984 2.907613 1.095637 0.000000 16 H 2.183049 2.907863 2.283484 1.098853 1.748376 17 O 3.044488 2.472120 4.033556 3.584443 3.397534 18 O 3.584651 3.397531 4.638636 3.044722 2.472813 19 C 3.412457 2.809316 4.409168 3.412403 2.809475 20 H 3.084245 2.340507 3.926005 3.084082 2.340305 21 H 4.482840 3.788960 5.452735 4.482815 3.789159 22 H 4.007469 4.925670 4.523353 3.490197 4.287226 23 H 3.490238 4.287149 3.844115 4.007363 4.925793 16 17 18 19 20 16 H 0.000000 17 O 4.638465 0.000000 18 O 4.033890 2.297027 0.000000 19 C 4.409249 1.424543 1.424536 0.000000 20 H 3.926037 2.072199 2.072185 1.097784 0.000000 21 H 5.452867 2.072482 2.072478 1.098555 1.801111 22 H 3.843793 5.210624 4.629540 5.528568 5.834395 23 H 4.522863 4.629930 5.210638 5.528811 5.834681 21 22 23 21 H 0.000000 22 H 6.472270 0.000000 23 H 6.472520 2.488534 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.103488 0.703927 -0.716218 2 6 0 1.183310 1.364003 0.082990 3 6 0 1.183747 -1.364001 0.082171 4 6 0 2.103695 -0.703129 -0.716634 5 6 0 -0.747762 0.694045 -0.982683 6 1 0 -0.493589 1.351633 -1.796827 7 6 0 -0.747788 -0.693701 -0.982979 8 1 0 -0.493642 -1.351004 -1.797358 9 1 0 1.072712 -2.442991 -0.014828 10 1 0 1.071978 2.443031 -0.013261 11 6 0 0.771075 -0.779616 1.417192 12 1 0 -0.204397 -1.182604 1.711258 13 1 0 1.481441 -1.142484 2.172960 14 6 0 0.771051 0.778638 1.417722 15 1 0 -0.204324 1.181379 1.712448 16 1 0 1.481690 1.140999 2.173475 17 8 0 -1.792652 -1.148489 -0.182854 18 8 0 -1.792705 1.148539 -0.182486 19 6 0 -2.394070 -0.000078 0.407717 20 1 0 -2.212176 -0.000240 1.490327 21 1 0 -3.473728 -0.000073 0.204836 22 1 0 2.648012 1.244979 -1.487620 23 1 0 2.648393 -1.243555 -1.488355 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9097507 1.0248104 0.9593973 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 652.1188508870 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.01D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 2\EXO product\reoptimising from B3lyp product\EXO Unfrozen TS optimised to ts B3LYP jjr115 ex 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.000015 -0.005311 -0.000004 Ang= 0.61 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.488546505 A.U. after 13 cycles NFock= 13 Conv=0.47D-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 0.001320948 -0.000251779 0.000000280 2 6 -0.000987362 0.000057403 -0.000512801 3 6 -0.000991260 -0.000058921 -0.000512643 4 6 0.001321132 0.000250260 -0.000002594 5 6 0.000532937 0.001382056 0.001108944 6 1 -0.000291427 -0.000357033 -0.000552644 7 6 0.000532156 -0.001378442 0.001107269 8 1 -0.000289259 0.000357246 -0.000552465 9 1 0.000297064 -0.000082160 0.000329952 10 1 0.000296257 0.000081589 0.000327860 11 6 0.000470751 0.000035402 0.000447049 12 1 0.000234356 -0.000222858 -0.000406443 13 1 -0.000004113 0.000013009 0.000041160 14 6 0.000470445 -0.000035963 0.000448184 15 1 0.000232834 0.000224271 -0.000410701 16 1 -0.000005601 -0.000012236 0.000042298 17 8 -0.001351094 0.000041250 -0.000358468 18 8 -0.001353656 -0.000042139 -0.000355548 19 6 -0.000131590 0.000001525 -0.000641425 20 1 -0.000256902 -0.000002337 0.000344644 21 1 -0.000049640 0.000000007 0.000215585 22 1 0.000001418 -0.000009073 -0.000053948 23 1 0.000001606 0.000008923 -0.000053544 ------------------------------------------------------------------- Cartesian Forces: Max 0.001382056 RMS 0.000543170 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001012437 RMS 0.000249075 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 --- -0.04111 0.00052 0.00058 0.00209 0.00369 Eigenvalues --- 0.00736 0.01368 0.01421 0.01492 0.01528 Eigenvalues --- 0.01783 0.01977 0.02290 0.02353 0.02509 Eigenvalues --- 0.02902 0.03107 0.03311 0.03319 0.03726 Eigenvalues --- 0.04128 0.04286 0.04727 0.05037 0.05276 Eigenvalues --- 0.05293 0.05448 0.05470 0.06222 0.06463 Eigenvalues --- 0.08232 0.08347 0.08869 0.09356 0.11190 Eigenvalues --- 0.11771 0.12154 0.12716 0.15482 0.16226 Eigenvalues --- 0.16913 0.18887 0.23043 0.23906 0.25520 Eigenvalues --- 0.26042 0.27574 0.28249 0.29813 0.30385 Eigenvalues --- 0.30983 0.32070 0.33289 0.33978 0.35164 Eigenvalues --- 0.35184 0.36041 0.36145 0.38802 0.38924 Eigenvalues --- 0.40707 0.40979 0.43201 Eigenvectors required to have negative eigenvalues: R4 R8 D60 D58 D63 1 0.55814 0.55801 0.17999 -0.17998 0.14544 D67 R13 D56 D54 D3 1 -0.14543 -0.13255 -0.11206 0.11198 -0.10537 RFO step: Lambda0=3.098040943D-06 Lambda=-2.24075950D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00854362 RMS(Int)= 0.00007507 Iteration 2 RMS(Cart)= 0.00006703 RMS(Int)= 0.00004257 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004257 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61927 0.00101 0.00000 0.00045 0.00044 2.61971 R2 2.65895 -0.00009 0.00000 0.00189 0.00188 2.66083 R3 2.05651 0.00003 0.00000 0.00010 0.00010 2.05661 R4 4.35603 0.00064 0.00000 0.02380 0.02382 4.37985 R5 2.05794 0.00002 0.00000 0.00010 0.00010 2.05805 R6 2.86225 0.00009 0.00000 0.00072 0.00069 2.86293 R7 2.61926 0.00101 0.00000 0.00049 0.00048 2.61975 R8 4.35649 0.00064 0.00000 0.02301 0.02303 4.37953 R9 2.05794 0.00002 0.00000 0.00010 0.00010 2.05805 R10 2.86222 0.00009 0.00000 0.00076 0.00073 2.86295 R11 2.05651 0.00003 0.00000 0.00010 0.00010 2.05661 R12 2.03517 0.00012 0.00000 0.00057 0.00057 2.03574 R13 2.62246 0.00089 0.00000 0.00197 0.00205 2.62451 R14 2.63126 0.00053 0.00000 0.00100 0.00106 2.63232 R15 2.03517 0.00012 0.00000 0.00059 0.00059 2.03575 R16 2.63125 0.00053 0.00000 0.00107 0.00113 2.63238 R17 2.07045 0.00016 0.00000 -0.00020 -0.00024 2.07021 R18 2.07653 0.00002 0.00000 0.00012 0.00012 2.07665 R19 2.94467 -0.00003 0.00000 0.00035 0.00032 2.94499 R20 4.42292 0.00052 0.00000 0.00062 0.00061 4.42352 R21 2.07045 0.00016 0.00000 -0.00019 -0.00024 2.07022 R22 2.07653 0.00002 0.00000 0.00013 0.00013 2.07666 R23 4.42254 0.00052 0.00000 0.00091 0.00090 4.42343 R24 2.69200 -0.00013 0.00000 0.00078 0.00074 2.69274 R25 2.69198 -0.00013 0.00000 0.00080 0.00077 2.69275 R26 2.07451 0.00027 0.00000 0.00174 0.00177 2.07628 R27 2.07597 0.00000 0.00000 -0.00087 -0.00087 2.07510 A1 2.06746 -0.00010 0.00000 0.00030 0.00029 2.06775 A2 2.09918 0.00008 0.00000 0.00008 0.00008 2.09925 A3 2.09081 0.00001 0.00000 -0.00065 -0.00065 2.09016 A4 1.72256 0.00058 0.00000 0.00435 0.00436 1.72692 A5 2.08147 -0.00005 0.00000 -0.00067 -0.00070 2.08077 A6 2.09991 -0.00011 0.00000 -0.00055 -0.00055 2.09936 A7 1.73298 0.00002 0.00000 0.00630 0.00630 1.73927 A8 1.63790 -0.00025 0.00000 -0.00376 -0.00377 1.63413 A9 2.01860 0.00000 0.00000 -0.00181 -0.00180 2.01680 A10 1.72256 0.00058 0.00000 0.00444 0.00446 1.72702 A11 2.08145 -0.00005 0.00000 -0.00066 -0.00070 2.08075 A12 2.10000 -0.00011 0.00000 -0.00067 -0.00068 2.09933 A13 1.73301 0.00002 0.00000 0.00630 0.00630 1.73930 A14 1.63763 -0.00025 0.00000 -0.00347 -0.00348 1.63415 A15 2.01862 0.00000 0.00000 -0.00185 -0.00184 2.01678 A16 2.06750 -0.00010 0.00000 0.00023 0.00022 2.06773 A17 2.09080 0.00001 0.00000 -0.00064 -0.00064 2.09016 A18 2.09915 0.00008 0.00000 0.00011 0.00011 2.09926 A19 1.54511 0.00016 0.00000 -0.00012 -0.00016 1.54495 A20 1.86581 -0.00010 0.00000 -0.00154 -0.00155 1.86427 A21 1.84225 0.00054 0.00000 0.01948 0.01951 1.86176 A22 2.22741 -0.00024 0.00000 -0.00789 -0.00789 2.21951 A23 1.99572 0.00010 0.00000 -0.00075 -0.00081 1.99491 A24 1.90341 -0.00017 0.00000 -0.00078 -0.00089 1.90253 A25 1.86570 -0.00010 0.00000 -0.00135 -0.00136 1.86434 A26 1.54500 0.00016 0.00000 0.00011 0.00007 1.54507 A27 1.84238 0.00054 0.00000 0.01943 0.01946 1.86184 A28 2.22747 -0.00024 0.00000 -0.00802 -0.00802 2.21945 A29 1.90341 -0.00017 0.00000 -0.00082 -0.00094 1.90247 A30 1.99574 0.00010 0.00000 -0.00080 -0.00087 1.99487 A31 1.91478 0.00000 0.00000 -0.00489 -0.00491 1.90986 A32 1.87830 -0.00003 0.00000 0.00154 0.00156 1.87986 A33 1.96723 0.00007 0.00000 0.00051 0.00052 1.96775 A34 1.84367 0.00003 0.00000 0.00028 0.00029 1.84396 A35 1.94734 -0.00006 0.00000 0.00251 0.00252 1.94985 A36 1.90710 0.00000 0.00000 0.00004 0.00003 1.90713 A37 2.15629 0.00021 0.00000 -0.00148 -0.00150 2.15479 A38 1.96727 0.00007 0.00000 0.00048 0.00048 1.96775 A39 1.91484 0.00000 0.00000 -0.00494 -0.00497 1.90987 A40 1.87822 -0.00003 0.00000 0.00163 0.00164 1.87986 A41 1.94732 -0.00006 0.00000 0.00252 0.00253 1.94985 A42 1.90709 0.00000 0.00000 0.00005 0.00004 1.90712 A43 1.84367 0.00003 0.00000 0.00027 0.00029 1.84395 A44 2.15633 0.00021 0.00000 -0.00149 -0.00151 2.15482 A45 1.86683 -0.00004 0.00000 -0.00114 -0.00136 1.86547 A46 1.86682 -0.00004 0.00000 -0.00114 -0.00136 1.86546 A47 1.87552 0.00038 0.00000 -0.00164 -0.00187 1.87365 A48 1.91640 -0.00023 0.00000 0.00258 0.00269 1.91910 A49 1.91597 -0.00005 0.00000 -0.00020 -0.00017 1.91580 A50 1.91639 -0.00023 0.00000 0.00258 0.00269 1.91908 A51 1.91598 -0.00005 0.00000 -0.00022 -0.00019 1.91579 A52 1.92300 0.00018 0.00000 -0.00303 -0.00310 1.91991 A53 1.05885 -0.00018 0.00000 0.00239 0.00238 1.06123 A54 1.80833 0.00013 0.00000 0.01422 0.01418 1.82251 A55 1.80871 0.00013 0.00000 0.01391 0.01386 1.82258 D1 -1.14029 0.00022 0.00000 0.00133 0.00134 -1.13895 D2 -2.98751 -0.00015 0.00000 -0.00867 -0.00867 -2.99618 D3 0.59931 0.00025 0.00000 -0.00057 -0.00058 0.59873 D4 1.75904 0.00012 0.00000 -0.00004 -0.00003 1.75900 D5 -0.08818 -0.00025 0.00000 -0.01004 -0.01004 -0.09822 D6 -2.78455 0.00015 0.00000 -0.00194 -0.00195 -2.78650 D7 -0.00001 0.00000 0.00000 0.00009 0.00009 0.00008 D8 2.90054 -0.00009 0.00000 -0.00127 -0.00127 2.89927 D9 -2.90054 0.00009 0.00000 0.00135 0.00136 -2.89918 D10 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D11 -1.26456 0.00010 0.00000 0.00686 0.00686 -1.25770 D12 0.98831 -0.00011 0.00000 -0.00194 -0.00194 0.98637 D13 3.01338 -0.00010 0.00000 0.00571 0.00569 3.01907 D14 0.86018 0.00022 0.00000 0.00917 0.00920 0.86938 D15 3.11304 0.00001 0.00000 0.00038 0.00040 3.11344 D16 -1.14507 0.00002 0.00000 0.00802 0.00803 -1.13704 D17 2.89856 0.00017 0.00000 0.00750 0.00752 2.90607 D18 -1.13176 -0.00004 0.00000 -0.00129 -0.00128 -1.13304 D19 0.89331 -0.00003 0.00000 0.00635 0.00634 0.89965 D20 -0.56777 -0.00029 0.00000 0.00063 0.00063 -0.56713 D21 -2.74924 -0.00025 0.00000 0.00075 0.00076 -2.74848 D22 1.53618 -0.00027 0.00000 0.00208 0.00208 1.53826 D23 1.21953 0.00022 0.00000 0.00332 0.00333 1.22287 D24 -0.96194 0.00025 0.00000 0.00344 0.00346 -0.95848 D25 -2.95970 0.00023 0.00000 0.00477 0.00478 -2.95492 D26 3.00377 0.00011 0.00000 0.00819 0.00819 3.01195 D27 0.82229 0.00014 0.00000 0.00831 0.00831 0.83060 D28 -1.17547 0.00012 0.00000 0.00964 0.00964 -1.16583 D29 1.14016 -0.00022 0.00000 -0.00124 -0.00125 1.13891 D30 -1.75920 -0.00012 0.00000 0.00023 0.00022 -1.75898 D31 2.98741 0.00015 0.00000 0.00882 0.00882 2.99623 D32 0.08805 0.00025 0.00000 0.01029 0.01029 0.09834 D33 -0.59915 -0.00025 0.00000 0.00029 0.00030 -0.59885 D34 2.78468 -0.00015 0.00000 0.00176 0.00177 2.78645 D35 -0.98790 0.00011 0.00000 0.00162 0.00162 -0.98627 D36 1.26497 -0.00010 0.00000 -0.00718 -0.00719 1.25778 D37 -3.01297 0.00010 0.00000 -0.00603 -0.00601 -3.01898 D38 -3.11263 -0.00001 0.00000 -0.00072 -0.00074 -3.11337 D39 -0.85976 -0.00022 0.00000 -0.00953 -0.00956 -0.86932 D40 1.14548 -0.00002 0.00000 -0.00838 -0.00838 1.13710 D41 1.13221 0.00004 0.00000 0.00093 0.00092 1.13313 D42 -2.89811 -0.00017 0.00000 -0.00788 -0.00789 -2.90600 D43 -0.89286 0.00003 0.00000 -0.00672 -0.00672 -0.89958 D44 2.74871 0.00025 0.00000 -0.00016 -0.00017 2.74854 D45 -1.53670 0.00027 0.00000 -0.00150 -0.00150 -1.53820 D46 0.56729 0.00029 0.00000 -0.00009 -0.00009 0.56720 D47 0.96155 -0.00025 0.00000 -0.00312 -0.00313 0.95842 D48 2.95932 -0.00023 0.00000 -0.00446 -0.00447 2.95486 D49 -1.21987 -0.00022 0.00000 -0.00305 -0.00306 -1.22293 D50 -0.82258 -0.00014 0.00000 -0.00812 -0.00813 -0.83071 D51 1.17519 -0.00012 0.00000 -0.00946 -0.00946 1.16573 D52 -3.00400 -0.00011 0.00000 -0.00805 -0.00805 -3.01205 D53 -0.00020 0.00000 0.00000 0.00015 0.00015 -0.00005 D54 -1.77245 -0.00001 0.00000 0.00490 0.00491 -1.76754 D55 1.98380 0.00049 0.00000 0.02166 0.02167 2.00547 D56 1.77226 0.00001 0.00000 -0.00500 -0.00502 1.76725 D57 0.00001 0.00000 0.00000 -0.00026 -0.00025 -0.00024 D58 -2.52692 0.00050 0.00000 0.01650 0.01650 -2.51042 D59 -1.98412 -0.00049 0.00000 -0.02134 -0.02135 -2.00547 D60 2.52682 -0.00050 0.00000 -0.01659 -0.01659 2.51023 D61 -0.00012 0.00000 0.00000 0.00017 0.00017 0.00005 D62 -1.92341 0.00006 0.00000 0.01591 0.01585 -1.90756 D63 2.69215 -0.00041 0.00000 0.00690 0.00686 2.69902 D64 0.07583 0.00013 0.00000 0.02364 0.02365 0.09948 D65 1.92352 -0.00006 0.00000 -0.01600 -0.01595 1.90758 D66 -0.07564 -0.00013 0.00000 -0.02391 -0.02392 -0.09956 D67 -2.69210 0.00041 0.00000 -0.00678 -0.00674 -2.69884 D68 -1.77495 -0.00015 0.00000 -0.00448 -0.00445 -1.77940 D69 2.48838 -0.00013 0.00000 -0.00407 -0.00405 2.48433 D70 0.41789 -0.00011 0.00000 -0.00563 -0.00561 0.41228 D71 0.00029 0.00000 0.00000 -0.00031 -0.00031 -0.00002 D72 2.16394 0.00000 0.00000 -0.00454 -0.00457 2.15937 D73 -2.08703 0.00000 0.00000 -0.00269 -0.00271 -2.08974 D74 -2.16326 0.00000 0.00000 0.00383 0.00386 -2.15940 D75 0.00039 0.00000 0.00000 -0.00040 -0.00040 -0.00001 D76 2.03260 0.00000 0.00000 0.00145 0.00146 2.03406 D77 2.08770 0.00000 0.00000 0.00199 0.00200 2.08970 D78 -2.03183 0.00000 0.00000 -0.00224 -0.00226 -2.03409 D79 0.00037 0.00000 0.00000 -0.00040 -0.00040 -0.00002 D80 -0.45278 0.00014 0.00000 0.00653 0.00650 -0.44627 D81 1.26061 0.00019 0.00000 0.01545 0.01546 1.27607 D82 1.77435 0.00015 0.00000 0.00508 0.00505 1.77940 D83 -0.41858 0.00011 0.00000 0.00631 0.00629 -0.41229 D84 -2.48904 0.00013 0.00000 0.00474 0.00472 -2.48432 D85 0.45309 -0.00014 0.00000 -0.00684 -0.00681 0.44628 D86 -1.25964 -0.00019 0.00000 -0.01630 -0.01631 -1.27595 D87 0.12115 0.00025 0.00000 0.03810 0.03812 0.15927 D88 -1.96252 0.00043 0.00000 0.03451 0.03448 -1.92804 D89 2.20408 0.00038 0.00000 0.03675 0.03670 2.24078 D90 -0.12122 -0.00025 0.00000 -0.03800 -0.03802 -0.15924 D91 1.96245 -0.00043 0.00000 -0.03441 -0.03437 1.92808 D92 -2.20414 -0.00038 0.00000 -0.03667 -0.03661 -2.24076 D93 0.48264 0.00017 0.00000 -0.00265 -0.00279 0.47986 D94 1.57553 0.00002 0.00000 0.00398 0.00397 1.57950 D95 -1.57582 -0.00002 0.00000 -0.00374 -0.00374 -1.57955 D96 -0.48293 -0.00017 0.00000 0.00289 0.00302 -0.47991 D97 2.59501 0.00007 0.00000 -0.00318 -0.00325 2.59176 D98 -2.59529 -0.00007 0.00000 0.00345 0.00351 -2.59178 Item Value Threshold Converged? Maximum Force 0.001012 0.000450 NO RMS Force 0.000249 0.000300 YES Maximum Displacement 0.043293 0.001800 NO RMS Displacement 0.008530 0.001200 NO Predicted change in Energy=-1.123258D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.119036 0.704316 -0.655819 2 6 0 1.176633 1.364938 0.117009 3 6 0 1.176673 -1.364924 0.116066 4 6 0 2.119101 -0.703735 -0.656277 5 6 0 -0.739941 0.694664 -1.000709 6 1 0 -0.460690 1.345751 -1.812259 7 6 0 -0.739854 -0.694168 -1.001085 8 1 0 -0.460702 -1.344724 -1.813103 9 1 0 1.074772 -2.445065 0.021257 10 1 0 1.074604 2.445125 0.022871 11 6 0 0.726389 -0.779662 1.438928 12 1 0 -0.257016 -1.185159 1.700889 13 1 0 1.413328 -1.142582 2.216117 14 6 0 0.726354 0.778762 1.439457 15 1 0 -0.257076 1.184037 1.701687 16 1 0 1.413262 1.141181 2.216910 17 8 0 -1.820690 -1.148041 -0.248601 18 8 0 -1.820751 1.148053 -0.247953 19 6 0 -2.426997 -0.000180 0.338978 20 1 0 -2.256910 -0.000471 1.424455 21 1 0 -3.504561 -0.000140 0.127625 22 1 0 2.684554 1.244748 -1.412489 23 1 0 2.684674 -1.243623 -1.413292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386293 0.000000 3 C 2.401168 2.729862 0.000000 4 C 1.408051 2.401171 1.386310 0.000000 5 C 2.879721 2.317718 3.026962 3.201293 0.000000 6 H 2.898927 2.530468 3.707715 3.491705 1.077269 7 C 3.201284 3.027041 2.317545 2.879689 1.388832 8 H 3.491836 3.707892 2.530434 2.899051 2.212931 9 H 3.386373 3.812567 1.089072 2.140539 3.767691 10 H 2.140532 1.089071 3.812555 3.386375 2.721104 11 C 2.920552 2.559199 1.515009 2.517001 3.205556 12 H 3.843152 3.326714 2.144632 3.381410 3.326497 13 H 3.486700 3.278710 2.125008 2.990209 4.284858 14 C 2.517000 1.515000 2.559207 2.920555 2.848070 15 H 3.381402 2.144633 3.326715 3.843162 2.788474 16 H 2.990242 2.125005 3.278732 3.486707 3.897273 17 O 4.372471 3.928445 3.027244 3.985670 2.264784 18 O 3.985622 3.027301 3.928373 4.372446 1.392965 19 C 4.706629 3.859918 3.859878 4.706648 2.263565 20 H 4.896241 3.919564 3.919580 4.896274 2.943777 21 H 5.721441 4.876180 4.876138 5.721462 3.065781 22 H 1.088313 2.151194 3.379434 2.165220 3.492753 23 H 2.165220 3.379438 2.151213 1.088312 3.956662 6 7 8 9 10 6 H 0.000000 7 C 2.212963 0.000000 8 H 2.690475 1.077275 0.000000 9 H 4.482154 2.720972 2.633117 0.000000 10 H 2.633145 3.767746 4.482290 4.890190 0.000000 11 C 4.061619 2.847954 3.507732 2.214663 3.539170 12 H 4.334650 2.788346 3.523505 2.486401 4.215201 13 H 5.092304 3.897135 4.448311 2.574587 4.218614 14 C 3.507735 3.205548 4.061704 3.539174 2.214669 15 H 3.523553 3.326516 4.334725 4.215216 2.486391 16 H 4.448342 4.284847 5.092394 4.218606 2.574639 17 O 3.242472 1.392997 2.082287 3.184147 4.622475 18 O 2.082283 2.264802 3.242432 4.622448 3.184152 19 C 3.210251 2.263591 3.210229 4.282616 4.282599 20 H 3.938913 2.943793 3.938928 4.364070 4.363985 21 H 3.852236 3.065823 3.852195 5.192231 5.192210 22 H 3.172156 3.956667 4.093713 4.273376 2.468421 23 H 4.093574 3.492736 3.172296 2.468436 4.273377 11 12 13 14 15 11 C 0.000000 12 H 1.095508 0.000000 13 H 1.098917 1.748520 0.000000 14 C 1.558424 2.211865 2.183277 0.000000 15 H 2.211867 2.369195 2.909990 1.095511 0.000000 16 H 2.183275 2.909977 2.283763 1.098919 1.748519 17 O 3.077510 2.499393 4.066170 3.612415 3.418640 18 O 3.612420 3.418645 4.666682 3.077576 2.499495 19 C 3.429479 2.822728 4.424572 3.429494 2.822748 20 H 3.083411 2.340828 3.924513 3.083390 2.340781 21 H 4.497567 3.798154 5.463754 4.497580 3.798171 22 H 4.007895 4.924470 4.525720 3.490743 4.284270 23 H 3.490744 4.284283 3.846965 4.007897 4.924481 16 17 18 19 20 16 H 0.000000 17 O 4.666662 0.000000 18 O 4.066256 2.296095 0.000000 19 C 4.424582 1.424936 1.424943 0.000000 20 H 3.924477 2.075167 2.075160 1.098722 0.000000 21 H 5.463763 2.072353 2.072347 1.098095 1.799555 22 H 3.847006 5.232332 4.654382 5.544857 5.832400 23 H 4.525721 4.654454 5.232302 5.544888 5.832451 21 22 23 21 H 0.000000 22 H 6.498218 0.000000 23 H 6.498254 2.488371 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.110581 0.704014 -0.723634 2 6 0 1.194080 1.364935 0.079497 3 6 0 1.193999 -1.364927 0.079467 4 6 0 2.110584 -0.704037 -0.723622 5 6 0 -0.758179 0.694372 -0.974470 6 1 0 -0.505701 1.345176 -1.794969 7 6 0 -0.758150 -0.694460 -0.974385 8 1 0 -0.505829 -1.345299 -1.794912 9 1 0 1.089005 -2.445095 -0.011585 10 1 0 1.089051 2.445095 -0.011601 11 6 0 0.787408 -0.779205 1.416203 12 1 0 -0.186880 -1.184571 1.710445 13 1 0 1.499481 -1.141896 2.170542 14 6 0 0.787441 0.779219 1.416212 15 1 0 -0.186835 1.184624 1.710452 16 1 0 1.499516 1.141867 2.170573 17 8 0 -1.813713 -1.148035 -0.186669 18 8 0 -1.813678 1.148059 -0.186788 19 6 0 -2.400365 0.000049 0.420115 20 1 0 -2.194732 0.000111 1.499422 21 1 0 -3.484287 0.000065 0.244254 22 1 0 2.650968 1.244169 -1.498643 23 1 0 2.650981 -1.244202 -1.498616 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9093652 1.0139495 0.9497362 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.6379390871 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 2\EXO product\reoptimising from B3lyp product\EXO Unfrozen TS optimised to ts B3LYP jjr115 ex 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000153 -0.002109 0.000027 Ang= 0.24 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.488665607 A.U. after 10 cycles NFock= 10 Conv=0.99D-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 -0.000035445 0.000063112 0.000006690 2 6 0.000347934 -0.000043358 -0.000026806 3 6 0.000355893 0.000047886 -0.000023880 4 6 -0.000044581 -0.000066372 0.000006442 5 6 -0.000275586 -0.000244421 0.000056024 6 1 0.000049976 0.000006605 0.000044947 7 6 -0.000289347 0.000245227 0.000051014 8 1 0.000052592 -0.000006929 0.000047578 9 1 -0.000035690 0.000006264 0.000010760 10 1 -0.000033874 -0.000005952 0.000012246 11 6 0.000000214 0.000013305 0.000013666 12 1 -0.000009770 0.000088695 0.000077409 13 1 0.000023741 0.000003494 -0.000047974 14 6 -0.000001027 -0.000014461 0.000015522 15 1 -0.000008317 -0.000088999 0.000075815 16 1 0.000023218 -0.000003240 -0.000048368 17 8 -0.000159293 0.000157022 0.000205577 18 8 -0.000165604 -0.000156179 0.000206164 19 6 -0.000089467 -0.000000145 -0.000594772 20 1 0.000193015 -0.000000363 -0.000108969 21 1 0.000069451 -0.000000797 -0.000028584 22 1 0.000016196 0.000007152 0.000024912 23 1 0.000015771 -0.000007545 0.000024588 ------------------------------------------------------------------- Cartesian Forces: Max 0.000594772 RMS 0.000131977 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000320237 RMS 0.000061534 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 --- -0.04202 0.00052 0.00117 0.00209 0.00369 Eigenvalues --- 0.00704 0.01368 0.01400 0.01492 0.01500 Eigenvalues --- 0.01823 0.01977 0.02289 0.02364 0.02508 Eigenvalues --- 0.02904 0.03107 0.03306 0.03318 0.03725 Eigenvalues --- 0.04102 0.04285 0.04725 0.05029 0.05274 Eigenvalues --- 0.05284 0.05447 0.05484 0.06209 0.06462 Eigenvalues --- 0.08226 0.08325 0.08866 0.09323 0.11185 Eigenvalues --- 0.11770 0.12150 0.12713 0.15475 0.16218 Eigenvalues --- 0.16905 0.18873 0.22982 0.23903 0.25513 Eigenvalues --- 0.26024 0.27568 0.28223 0.29809 0.30385 Eigenvalues --- 0.30982 0.32066 0.33282 0.33972 0.35164 Eigenvalues --- 0.35184 0.36041 0.36145 0.38802 0.38924 Eigenvalues --- 0.40705 0.40971 0.43202 Eigenvectors required to have negative eigenvalues: R4 R8 D60 D58 D63 1 0.56356 0.56323 0.17295 -0.17294 0.14697 D67 R13 D56 D54 D3 1 -0.14696 -0.13292 -0.11394 0.11388 -0.10525 RFO step: Lambda0=2.376810529D-06 Lambda=-7.92942692D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00186401 RMS(Int)= 0.00000311 Iteration 2 RMS(Cart)= 0.00000254 RMS(Int)= 0.00000167 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000167 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61971 -0.00006 0.00000 0.00047 0.00047 2.62019 R2 2.66083 0.00001 0.00000 -0.00049 -0.00049 2.66034 R3 2.05661 -0.00001 0.00000 -0.00003 -0.00003 2.05659 R4 4.37985 0.00023 0.00000 -0.00300 -0.00299 4.37686 R5 2.05805 0.00000 0.00000 0.00001 0.00001 2.05806 R6 2.86293 -0.00004 0.00000 0.00029 0.00029 2.86323 R7 2.61975 -0.00006 0.00000 0.00038 0.00038 2.62013 R8 4.37953 0.00024 0.00000 -0.00176 -0.00176 4.37777 R9 2.05805 0.00000 0.00000 0.00001 0.00001 2.05805 R10 2.86295 -0.00004 0.00000 0.00024 0.00024 2.86319 R11 2.05661 -0.00001 0.00000 -0.00002 -0.00002 2.05659 R12 2.03574 -0.00002 0.00000 0.00004 0.00004 2.03578 R13 2.62451 -0.00016 0.00000 0.00068 0.00068 2.62519 R14 2.63232 -0.00001 0.00000 -0.00010 -0.00009 2.63223 R15 2.03575 -0.00002 0.00000 0.00001 0.00001 2.03576 R16 2.63238 -0.00001 0.00000 -0.00025 -0.00025 2.63213 R17 2.07021 0.00002 0.00000 0.00004 0.00003 2.07024 R18 2.07665 -0.00002 0.00000 -0.00007 -0.00007 2.07658 R19 2.94499 -0.00013 0.00000 -0.00043 -0.00044 2.94456 R20 4.42352 0.00003 0.00000 0.01167 0.01167 4.43519 R21 2.07022 0.00002 0.00000 0.00002 0.00002 2.07023 R22 2.07666 -0.00002 0.00000 -0.00008 -0.00008 2.07658 R23 4.42343 0.00003 0.00000 0.01174 0.01174 4.43518 R24 2.69274 -0.00032 0.00000 -0.00109 -0.00110 2.69164 R25 2.69275 -0.00032 0.00000 -0.00113 -0.00114 2.69162 R26 2.07628 0.00007 0.00000 -0.00014 -0.00014 2.07615 R27 2.07510 -0.00006 0.00000 -0.00017 -0.00017 2.07493 A1 2.06775 -0.00002 0.00000 -0.00027 -0.00027 2.06749 A2 2.09925 0.00001 0.00000 0.00011 0.00011 2.09936 A3 2.09016 0.00002 0.00000 0.00030 0.00030 2.09046 A4 1.72692 0.00007 0.00000 0.00059 0.00059 1.72751 A5 2.08077 -0.00001 0.00000 -0.00007 -0.00007 2.08070 A6 2.09936 0.00002 0.00000 -0.00039 -0.00039 2.09897 A7 1.73927 -0.00002 0.00000 0.00048 0.00048 1.73976 A8 1.63413 -0.00006 0.00000 0.00095 0.00096 1.63508 A9 2.01680 -0.00001 0.00000 -0.00044 -0.00044 2.01636 A10 1.72702 0.00007 0.00000 0.00032 0.00032 1.72733 A11 2.08075 -0.00001 0.00000 -0.00002 -0.00002 2.08074 A12 2.09933 0.00002 0.00000 -0.00027 -0.00027 2.09906 A13 1.73930 -0.00002 0.00000 0.00045 0.00044 1.73975 A14 1.63415 -0.00006 0.00000 0.00074 0.00074 1.63489 A15 2.01678 -0.00001 0.00000 -0.00038 -0.00037 2.01641 A16 2.06773 -0.00002 0.00000 -0.00018 -0.00018 2.06755 A17 2.09016 0.00002 0.00000 0.00029 0.00029 2.09045 A18 2.09926 0.00001 0.00000 0.00007 0.00007 2.09933 A19 1.54495 -0.00007 0.00000 -0.00011 -0.00011 1.54483 A20 1.86427 -0.00001 0.00000 0.00009 0.00009 1.86436 A21 1.86176 0.00011 0.00000 0.00308 0.00307 1.86484 A22 2.21951 0.00003 0.00000 -0.00112 -0.00112 2.21839 A23 1.99491 -0.00001 0.00000 -0.00023 -0.00023 1.99468 A24 1.90253 -0.00002 0.00000 -0.00034 -0.00034 1.90219 A25 1.86434 -0.00002 0.00000 -0.00019 -0.00019 1.86415 A26 1.54507 -0.00007 0.00000 -0.00054 -0.00054 1.54453 A27 1.86184 0.00011 0.00000 0.00296 0.00296 1.86480 A28 2.21945 0.00003 0.00000 -0.00091 -0.00091 2.21854 A29 1.90247 -0.00002 0.00000 -0.00018 -0.00019 1.90229 A30 1.99487 -0.00001 0.00000 -0.00009 -0.00009 1.99478 A31 1.90986 0.00000 0.00000 0.00062 0.00062 1.91048 A32 1.87986 -0.00001 0.00000 -0.00019 -0.00019 1.87967 A33 1.96775 0.00000 0.00000 -0.00017 -0.00017 1.96758 A34 1.84396 0.00003 0.00000 0.00035 0.00035 1.84431 A35 1.94985 -0.00001 0.00000 -0.00081 -0.00082 1.94904 A36 1.90713 -0.00001 0.00000 0.00025 0.00025 1.90738 A37 2.15479 0.00002 0.00000 0.00108 0.00107 2.15586 A38 1.96775 0.00000 0.00000 -0.00016 -0.00016 1.96759 A39 1.90987 0.00000 0.00000 0.00060 0.00061 1.91048 A40 1.87986 -0.00001 0.00000 -0.00022 -0.00022 1.87964 A41 1.94985 -0.00001 0.00000 -0.00081 -0.00082 1.94903 A42 1.90712 -0.00001 0.00000 0.00027 0.00027 1.90739 A43 1.84395 0.00003 0.00000 0.00038 0.00038 1.84433 A44 2.15482 0.00002 0.00000 0.00102 0.00101 2.15583 A45 1.86547 -0.00006 0.00000 -0.00002 -0.00002 1.86545 A46 1.86546 -0.00006 0.00000 0.00000 0.00000 1.86547 A47 1.87365 0.00017 0.00000 0.00067 0.00067 1.87431 A48 1.91910 -0.00013 0.00000 -0.00112 -0.00112 1.91797 A49 1.91580 -0.00001 0.00000 0.00035 0.00035 1.91616 A50 1.91908 -0.00013 0.00000 -0.00107 -0.00107 1.91801 A51 1.91579 -0.00001 0.00000 0.00039 0.00039 1.91618 A52 1.91991 0.00011 0.00000 0.00077 0.00078 1.92068 A53 1.06123 -0.00005 0.00000 -0.00403 -0.00403 1.05721 A54 1.82251 0.00011 0.00000 0.00111 0.00110 1.82361 A55 1.82258 0.00011 0.00000 0.00107 0.00107 1.82365 D1 -1.13895 0.00002 0.00000 0.00015 0.00015 -1.13880 D2 -2.99618 0.00000 0.00000 -0.00078 -0.00078 -2.99696 D3 0.59873 -0.00001 0.00000 0.00155 0.00155 0.60028 D4 1.75900 0.00003 0.00000 0.00085 0.00085 1.75985 D5 -0.09822 0.00001 0.00000 -0.00008 -0.00008 -0.09830 D6 -2.78650 0.00000 0.00000 0.00225 0.00225 -2.78425 D7 0.00008 0.00000 0.00000 -0.00020 -0.00020 -0.00012 D8 2.89927 0.00001 0.00000 0.00065 0.00065 2.89992 D9 -2.89918 -0.00001 0.00000 -0.00086 -0.00086 -2.90004 D10 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D11 -1.25770 0.00000 0.00000 0.00125 0.00125 -1.25645 D12 0.98637 0.00000 0.00000 0.00003 0.00003 0.98640 D13 3.01907 0.00002 0.00000 0.00119 0.00119 3.02025 D14 0.86938 0.00001 0.00000 0.00149 0.00149 0.87087 D15 3.11344 0.00001 0.00000 0.00027 0.00027 3.11372 D16 -1.13704 0.00003 0.00000 0.00143 0.00143 -1.13561 D17 2.90607 -0.00002 0.00000 0.00133 0.00133 2.90740 D18 -1.13304 -0.00002 0.00000 0.00011 0.00011 -1.13293 D19 0.89965 0.00000 0.00000 0.00127 0.00127 0.90092 D20 -0.56713 0.00000 0.00000 -0.00151 -0.00151 -0.56865 D21 -2.74848 0.00001 0.00000 -0.00079 -0.00079 -2.74927 D22 1.53826 -0.00002 0.00000 -0.00143 -0.00143 1.53684 D23 1.22287 0.00005 0.00000 -0.00031 -0.00031 1.22256 D24 -0.95848 0.00006 0.00000 0.00041 0.00042 -0.95806 D25 -2.95492 0.00003 0.00000 -0.00022 -0.00022 -2.95514 D26 3.01195 -0.00001 0.00000 0.00064 0.00064 3.01259 D27 0.83060 0.00001 0.00000 0.00136 0.00136 0.83197 D28 -1.16583 -0.00002 0.00000 0.00072 0.00072 -1.16511 D29 1.13891 -0.00002 0.00000 -0.00016 -0.00016 1.13875 D30 -1.75898 -0.00003 0.00000 -0.00104 -0.00104 -1.76002 D31 2.99623 0.00000 0.00000 0.00057 0.00057 2.99680 D32 0.09834 -0.00001 0.00000 -0.00032 -0.00032 0.09803 D33 -0.59885 0.00001 0.00000 -0.00116 -0.00116 -0.60001 D34 2.78645 0.00000 0.00000 -0.00204 -0.00204 2.78440 D35 -0.98627 0.00000 0.00000 -0.00007 -0.00007 -0.98635 D36 1.25778 0.00000 0.00000 -0.00128 -0.00128 1.25651 D37 -3.01898 -0.00002 0.00000 -0.00121 -0.00121 -3.02020 D38 -3.11337 -0.00001 0.00000 -0.00028 -0.00028 -3.11365 D39 -0.86932 -0.00001 0.00000 -0.00148 -0.00148 -0.87080 D40 1.13710 -0.00003 0.00000 -0.00142 -0.00142 1.13568 D41 1.13313 0.00002 0.00000 -0.00013 -0.00013 1.13300 D42 -2.90600 0.00002 0.00000 -0.00133 -0.00133 -2.90733 D43 -0.89958 0.00000 0.00000 -0.00127 -0.00127 -0.90085 D44 2.74854 -0.00001 0.00000 0.00037 0.00037 2.74891 D45 -1.53820 0.00002 0.00000 0.00099 0.00099 -1.53721 D46 0.56720 0.00000 0.00000 0.00108 0.00108 0.56828 D47 0.95842 -0.00006 0.00000 -0.00040 -0.00041 0.95801 D48 2.95486 -0.00003 0.00000 0.00022 0.00022 2.95508 D49 -1.22293 -0.00005 0.00000 0.00031 0.00031 -1.22262 D50 -0.83071 -0.00001 0.00000 -0.00121 -0.00121 -0.83192 D51 1.16573 0.00002 0.00000 -0.00058 -0.00058 1.16515 D52 -3.01205 0.00001 0.00000 -0.00050 -0.00050 -3.01255 D53 -0.00005 0.00000 0.00000 0.00003 0.00003 -0.00001 D54 -1.76754 0.00010 0.00000 0.00133 0.00133 -1.76621 D55 2.00547 0.00011 0.00000 0.00330 0.00330 2.00877 D56 1.76725 -0.00010 0.00000 -0.00056 -0.00056 1.76669 D57 -0.00024 0.00000 0.00000 0.00074 0.00074 0.00049 D58 -2.51042 0.00001 0.00000 0.00271 0.00271 -2.50771 D59 -2.00547 -0.00011 0.00000 -0.00344 -0.00344 -2.00890 D60 2.51023 -0.00001 0.00000 -0.00214 -0.00214 2.50808 D61 0.00005 0.00000 0.00000 -0.00017 -0.00017 -0.00012 D62 -1.90756 -0.00008 0.00000 -0.00184 -0.00184 -1.90940 D63 2.69902 -0.00004 0.00000 -0.00313 -0.00313 2.69589 D64 0.09948 -0.00005 0.00000 -0.00030 -0.00030 0.09917 D65 1.90758 0.00008 0.00000 0.00180 0.00181 1.90938 D66 -0.09956 0.00005 0.00000 0.00058 0.00058 -0.09898 D67 -2.69884 0.00004 0.00000 0.00259 0.00259 -2.69625 D68 -1.77940 0.00005 0.00000 0.00525 0.00525 -1.77416 D69 2.48433 0.00004 0.00000 0.00498 0.00498 2.48931 D70 0.41228 0.00004 0.00000 0.00490 0.00490 0.41719 D71 -0.00002 0.00000 0.00000 0.00022 0.00022 0.00020 D72 2.15937 -0.00001 0.00000 0.00027 0.00027 2.15964 D73 -2.08974 0.00001 0.00000 0.00042 0.00042 -2.08933 D74 -2.15940 0.00001 0.00000 0.00015 0.00015 -2.15925 D75 -0.00001 0.00000 0.00000 0.00020 0.00020 0.00019 D76 2.03406 0.00002 0.00000 0.00035 0.00035 2.03441 D77 2.08970 -0.00001 0.00000 0.00004 0.00004 2.08975 D78 -2.03409 -0.00002 0.00000 0.00009 0.00009 -2.03400 D79 -0.00002 0.00000 0.00000 0.00024 0.00024 0.00022 D80 -0.44627 -0.00004 0.00000 -0.00505 -0.00505 -0.45132 D81 1.27607 0.00002 0.00000 -0.00510 -0.00510 1.27098 D82 1.77940 -0.00005 0.00000 -0.00554 -0.00555 1.77386 D83 -0.41229 -0.00004 0.00000 -0.00520 -0.00520 -0.41749 D84 -2.48432 -0.00004 0.00000 -0.00531 -0.00531 -2.48963 D85 0.44628 0.00004 0.00000 0.00518 0.00518 0.45146 D86 -1.27595 -0.00002 0.00000 0.00516 0.00517 -1.27078 D87 0.15927 -0.00006 0.00000 -0.00067 -0.00067 0.15860 D88 -1.92804 0.00007 0.00000 0.00086 0.00086 -1.92718 D89 2.24078 0.00002 0.00000 0.00039 0.00039 2.24117 D90 -0.15924 0.00006 0.00000 0.00057 0.00057 -0.15867 D91 1.92808 -0.00007 0.00000 -0.00099 -0.00100 1.92709 D92 -2.24076 -0.00002 0.00000 -0.00047 -0.00047 -2.24123 D93 0.47986 0.00003 0.00000 0.00172 0.00171 0.48157 D94 1.57950 0.00001 0.00000 -0.00215 -0.00215 1.57735 D95 -1.57955 -0.00002 0.00000 0.00223 0.00222 -1.57733 D96 -0.47991 -0.00003 0.00000 -0.00164 -0.00164 -0.48155 D97 2.59176 0.00001 0.00000 0.00193 0.00193 2.59369 D98 -2.59178 -0.00001 0.00000 -0.00194 -0.00193 -2.59372 Item Value Threshold Converged? Maximum Force 0.000320 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.009789 0.001800 NO RMS Displacement 0.001864 0.001200 NO Predicted change in Energy=-2.776228D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.118774 0.704176 -0.656600 2 6 0 1.176320 1.364585 0.116795 3 6 0 1.176671 -1.364694 0.116049 4 6 0 2.118881 -0.703614 -0.657019 5 6 0 -0.739973 0.694926 -0.998486 6 1 0 -0.460638 1.345106 -1.810761 7 6 0 -0.740067 -0.694264 -0.999005 8 1 0 -0.460453 -1.343997 -1.811527 9 1 0 1.074985 -2.444910 0.021822 10 1 0 1.074558 2.444862 0.023325 11 6 0 0.728500 -0.779587 1.439840 12 1 0 -0.254784 -1.184264 1.703596 13 1 0 1.416779 -1.142728 2.215688 14 6 0 0.728447 0.778606 1.440325 15 1 0 -0.254810 1.183046 1.704519 16 1 0 1.416868 1.141320 2.216241 17 8 0 -1.822737 -1.147785 -0.249193 18 8 0 -1.822749 1.147919 -0.248414 19 6 0 -2.430331 -0.000125 0.336041 20 1 0 -2.261690 -0.000512 1.421671 21 1 0 -3.507362 -0.000069 0.122445 22 1 0 2.684404 1.244881 -1.412971 23 1 0 2.684598 -1.243775 -1.413718 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386542 0.000000 3 C 2.400992 2.729279 0.000000 4 C 1.407790 2.400970 1.386513 0.000000 5 C 2.879133 2.316133 3.026177 3.200869 0.000000 6 H 2.897627 2.528929 3.706264 3.490315 1.077290 7 C 3.200913 3.025955 2.316615 2.879344 1.389190 8 H 3.490169 3.705923 2.529061 2.897576 2.212775 9 H 3.386221 3.812026 1.089076 2.140714 3.767449 10 H 2.140718 1.089078 3.812052 3.386204 2.720092 11 C 2.920526 2.558996 1.515134 2.517091 3.205626 12 H 3.843241 3.326053 2.145209 3.381983 3.326862 13 H 3.486243 3.278688 2.124948 2.989684 4.284795 14 C 2.517070 1.515154 2.558974 2.920468 2.847992 15 H 3.382026 2.145218 3.326162 3.843274 2.789245 16 H 2.989479 2.124944 3.278507 3.486004 3.896884 17 O 4.373928 3.929413 3.029340 3.987476 2.264818 18 O 3.987370 3.028982 3.929704 4.373966 1.392916 19 C 4.709111 3.862438 3.862759 4.709182 2.263044 20 H 4.899414 3.922512 3.922751 4.899460 2.942179 21 H 5.723310 4.878441 4.878771 5.723386 3.065607 22 H 1.088300 2.151471 3.379503 2.165159 3.492937 23 H 2.165155 3.379484 2.151430 1.088303 3.957104 6 7 8 9 10 6 H 0.000000 7 C 2.212705 0.000000 8 H 2.689104 1.077278 0.000000 9 H 4.481152 2.720526 2.632631 0.000000 10 H 2.632520 3.767245 4.480892 4.889772 0.000000 11 C 4.061376 2.848145 3.507642 2.214526 3.538833 12 H 4.334835 2.789202 3.524755 2.487142 4.214382 13 H 5.091788 3.897095 4.447805 2.574014 4.218338 14 C 3.507763 3.205652 4.061215 3.538827 2.214518 15 H 3.525029 3.326982 4.334837 4.214485 2.487130 16 H 4.447843 4.284803 5.091566 4.218222 2.573962 17 O 3.241654 1.392866 2.082115 3.186342 4.623386 18 O 2.082104 2.264780 3.241731 4.623668 3.185952 19 C 3.209065 2.263000 3.209121 4.285200 4.284857 20 H 3.937397 2.942159 3.937382 4.366699 4.366438 21 H 3.850885 3.065531 3.850979 5.194735 5.194373 22 H 3.171683 3.957102 4.092831 4.273573 2.468704 23 H 4.092977 3.493176 3.171695 2.468675 4.273565 11 12 13 14 15 11 C 0.000000 12 H 1.095526 0.000000 13 H 1.098881 1.748738 0.000000 14 C 1.558193 2.211089 2.183235 0.000000 15 H 2.211081 2.367310 2.909421 1.095520 0.000000 16 H 2.183238 2.909564 2.284048 1.098877 1.748744 17 O 3.081755 2.504634 4.070642 3.615798 3.421719 18 O 3.615847 3.421686 4.670482 3.081692 2.504718 19 C 3.435716 2.829381 4.431576 3.435657 2.829402 20 H 3.090069 2.347004 3.932716 3.090031 2.346994 21 H 4.503965 3.805473 5.471243 4.503912 3.805498 22 H 4.007812 4.924689 4.524900 3.490627 4.285038 23 H 3.490642 4.284992 3.845798 4.007757 4.924732 16 17 18 19 20 16 H 0.000000 17 O 4.670482 0.000000 18 O 4.070587 2.295704 0.000000 19 C 4.431589 1.424357 1.424342 0.000000 20 H 3.932799 2.073813 2.073824 1.098650 0.000000 21 H 5.471269 2.072035 2.072037 1.098007 1.799913 22 H 3.845589 5.233885 4.656181 5.547035 5.835242 23 H 4.524646 4.656330 5.233957 5.547145 5.835315 21 22 23 21 H 0.000000 22 H 6.499644 0.000000 23 H 6.499767 2.488656 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.110132 0.704126 -0.725658 2 6 0 1.194083 1.364630 0.078761 3 6 0 1.194487 -1.364649 0.078411 4 6 0 2.110266 -0.703663 -0.725869 5 6 0 -0.758459 0.694758 -0.971632 6 1 0 -0.506496 1.344823 -1.792901 7 6 0 -0.758530 -0.694432 -0.971939 8 1 0 -0.506260 -1.344281 -1.793271 9 1 0 1.089734 -2.444882 -0.012196 10 1 0 1.089218 2.444890 -0.011411 11 6 0 0.790875 -0.779353 1.416379 12 1 0 -0.183014 -1.184014 1.712970 13 1 0 1.504756 -1.142362 2.168801 14 6 0 0.790794 0.778840 1.416632 15 1 0 -0.183077 1.183296 1.713541 16 1 0 1.504798 1.141686 2.169009 17 8 0 -1.815474 -1.147866 -0.186229 18 8 0 -1.815525 1.147839 -0.185793 19 6 0 -2.403165 -0.000132 0.418849 20 1 0 -2.198269 -0.000351 1.498223 21 1 0 -3.486744 -0.000134 0.241435 22 1 0 2.650105 1.244732 -1.500624 23 1 0 2.650345 -1.243925 -1.501005 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100709 1.0129530 0.9488483 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.5598084266 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 2\EXO product\reoptimising from B3lyp product\EXO Unfrozen TS optimised to ts B3LYP jjr115 ex 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000097 -0.000347 -0.000026 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.488668690 A.U. after 9 cycles NFock= 9 Conv=0.66D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000039074 0.000053358 0.000007128 2 6 0.000111627 -0.000011686 0.000024693 3 6 0.000095967 0.000008972 0.000021636 4 6 -0.000027513 -0.000052132 0.000002875 5 6 -0.000064897 -0.000131524 -0.000038225 6 1 0.000026156 0.000017777 0.000034153 7 6 -0.000042646 0.000129761 -0.000031111 8 1 0.000020557 -0.000017991 0.000029516 9 1 -0.000025919 0.000005407 -0.000013025 10 1 -0.000030424 -0.000006207 -0.000015364 11 6 -0.000005849 -0.000002104 -0.000032783 12 1 0.000004192 0.000010069 0.000045574 13 1 0.000011658 -0.000000177 -0.000006357 14 6 -0.000006563 0.000002644 -0.000038614 15 1 0.000001748 -0.000009816 0.000047618 16 1 0.000012367 0.000000544 -0.000006229 17 8 0.000010688 -0.000069677 -0.000021722 18 8 0.000013824 0.000070429 -0.000019296 19 6 -0.000095378 0.000000925 -0.000002441 20 1 0.000016976 0.000000296 0.000010846 21 1 0.000003039 0.000000721 -0.000014786 22 1 0.000004540 0.000004594 0.000007695 23 1 0.000004921 -0.000004182 0.000008218 ------------------------------------------------------------------- Cartesian Forces: Max 0.000131524 RMS 0.000039530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000049704 RMS 0.000012907 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 --- -0.04021 0.00053 0.00104 0.00209 0.00370 Eigenvalues --- 0.00461 0.01368 0.01440 0.01478 0.01492 Eigenvalues --- 0.01812 0.01977 0.02289 0.02358 0.02508 Eigenvalues --- 0.02905 0.03107 0.03310 0.03318 0.03725 Eigenvalues --- 0.04103 0.04285 0.04725 0.05001 0.05274 Eigenvalues --- 0.05287 0.05447 0.05479 0.06161 0.06462 Eigenvalues --- 0.08226 0.08321 0.08874 0.09331 0.11185 Eigenvalues --- 0.11771 0.12150 0.12713 0.15476 0.16191 Eigenvalues --- 0.16906 0.18890 0.23025 0.23903 0.25515 Eigenvalues --- 0.26022 0.27564 0.28223 0.29801 0.30385 Eigenvalues --- 0.30981 0.32064 0.33286 0.33983 0.35164 Eigenvalues --- 0.35184 0.36041 0.36145 0.38802 0.38924 Eigenvalues --- 0.40705 0.40978 0.43196 Eigenvectors required to have negative eigenvalues: R8 R4 D60 D58 D67 1 0.56856 0.56484 0.17014 -0.16817 -0.14689 D63 R13 D54 D56 D33 1 0.14509 -0.13201 0.11915 -0.11658 0.10522 RFO step: Lambda0=2.250238634D-07 Lambda=-1.00990014D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00122138 RMS(Int)= 0.00000172 Iteration 2 RMS(Cart)= 0.00000145 RMS(Int)= 0.00000085 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000085 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62019 -0.00004 0.00000 0.00002 0.00002 2.62020 R2 2.66034 0.00003 0.00000 -0.00006 -0.00006 2.66028 R3 2.05659 0.00000 0.00000 0.00001 0.00001 2.05660 R4 4.37686 0.00004 0.00000 0.00093 0.00093 4.37779 R5 2.05806 0.00000 0.00000 -0.00002 -0.00002 2.05803 R6 2.86323 -0.00001 0.00000 -0.00017 -0.00017 2.86305 R7 2.62013 -0.00004 0.00000 0.00033 0.00033 2.62046 R8 4.37777 0.00004 0.00000 -0.00422 -0.00422 4.37355 R9 2.05805 0.00000 0.00000 -0.00001 -0.00001 2.05805 R10 2.86319 -0.00001 0.00000 0.00006 0.00006 2.86324 R11 2.05659 0.00000 0.00000 -0.00002 -0.00002 2.05657 R12 2.03578 -0.00001 0.00000 -0.00009 -0.00009 2.03570 R13 2.62519 -0.00005 0.00000 0.00005 0.00005 2.62524 R14 2.63223 0.00002 0.00000 -0.00023 -0.00023 2.63200 R15 2.03576 -0.00001 0.00000 0.00004 0.00004 2.03580 R16 2.63213 0.00002 0.00000 0.00032 0.00032 2.63246 R17 2.07024 0.00002 0.00000 0.00000 0.00000 2.07025 R18 2.07658 0.00000 0.00000 0.00000 0.00000 2.07659 R19 2.94456 -0.00001 0.00000 -0.00006 -0.00007 2.94449 R20 4.43519 0.00002 0.00000 0.00872 0.00872 4.44392 R21 2.07023 0.00002 0.00000 0.00006 0.00006 2.07029 R22 2.07658 0.00000 0.00000 0.00005 0.00005 2.07662 R23 4.43518 0.00001 0.00000 0.00855 0.00855 4.44372 R24 2.69164 0.00004 0.00000 0.00024 0.00024 2.69189 R25 2.69162 0.00003 0.00000 0.00042 0.00042 2.69203 R26 2.07615 0.00005 0.00000 0.00001 0.00001 2.07616 R27 2.07493 0.00000 0.00000 -0.00001 -0.00001 2.07492 A1 2.06749 0.00000 0.00000 0.00008 0.00008 2.06756 A2 2.09936 0.00000 0.00000 -0.00004 -0.00004 2.09932 A3 2.09046 0.00000 0.00000 0.00006 0.00006 2.09052 A4 1.72751 0.00000 0.00000 -0.00057 -0.00057 1.72694 A5 2.08070 0.00000 0.00000 0.00024 0.00024 2.08093 A6 2.09897 0.00000 0.00000 -0.00006 -0.00006 2.09891 A7 1.73976 -0.00001 0.00000 -0.00051 -0.00051 1.73925 A8 1.63508 0.00000 0.00000 0.00033 0.00033 1.63541 A9 2.01636 0.00000 0.00000 0.00015 0.00015 2.01652 A10 1.72733 0.00000 0.00000 0.00045 0.00046 1.72779 A11 2.08074 0.00000 0.00000 0.00004 0.00004 2.08078 A12 2.09906 0.00000 0.00000 -0.00060 -0.00061 2.09845 A13 1.73975 -0.00001 0.00000 -0.00046 -0.00046 1.73928 A14 1.63489 0.00000 0.00000 0.00148 0.00148 1.63637 A15 2.01641 0.00000 0.00000 -0.00009 -0.00009 2.01631 A16 2.06755 0.00000 0.00000 -0.00031 -0.00031 2.06725 A17 2.09045 0.00001 0.00000 0.00011 0.00011 2.09056 A18 2.09933 0.00000 0.00000 0.00013 0.00013 2.09946 A19 1.54483 -0.00002 0.00000 -0.00137 -0.00137 1.54346 A20 1.86436 0.00000 0.00000 -0.00052 -0.00052 1.86384 A21 1.86484 0.00000 0.00000 0.00060 0.00060 1.86544 A22 2.21839 0.00001 0.00000 0.00041 0.00041 2.21880 A23 1.99468 -0.00002 0.00000 0.00008 0.00008 1.99476 A24 1.90219 0.00002 0.00000 0.00037 0.00037 1.90256 A25 1.86415 0.00000 0.00000 0.00063 0.00063 1.86479 A26 1.54453 -0.00002 0.00000 0.00034 0.00034 1.54487 A27 1.86480 0.00000 0.00000 0.00087 0.00086 1.86566 A28 2.21854 0.00001 0.00000 -0.00045 -0.00045 2.21809 A29 1.90229 0.00002 0.00000 -0.00018 -0.00018 1.90210 A30 1.99478 -0.00002 0.00000 -0.00048 -0.00048 1.99430 A31 1.91048 0.00001 0.00000 0.00063 0.00063 1.91112 A32 1.87967 -0.00001 0.00000 -0.00035 -0.00035 1.87932 A33 1.96758 0.00000 0.00000 -0.00003 -0.00003 1.96756 A34 1.84431 0.00000 0.00000 -0.00001 -0.00001 1.84430 A35 1.94904 -0.00001 0.00000 -0.00016 -0.00016 1.94887 A36 1.90738 0.00000 0.00000 -0.00009 -0.00009 1.90729 A37 2.15586 0.00001 0.00000 -0.00012 -0.00013 2.15573 A38 1.96759 0.00000 0.00000 -0.00009 -0.00009 1.96750 A39 1.91048 0.00001 0.00000 0.00062 0.00063 1.91110 A40 1.87964 -0.00001 0.00000 -0.00015 -0.00015 1.87949 A41 1.94903 -0.00001 0.00000 -0.00013 -0.00013 1.94890 A42 1.90739 0.00000 0.00000 -0.00013 -0.00013 1.90727 A43 1.84433 0.00000 0.00000 -0.00014 -0.00014 1.84420 A44 2.15583 0.00001 0.00000 0.00020 0.00020 2.15603 A45 1.86545 -0.00001 0.00000 0.00006 0.00006 1.86551 A46 1.86547 -0.00002 0.00000 -0.00004 -0.00004 1.86542 A47 1.87431 0.00000 0.00000 0.00000 0.00000 1.87432 A48 1.91797 -0.00001 0.00000 0.00000 0.00000 1.91797 A49 1.91616 0.00000 0.00000 0.00005 0.00005 1.91620 A50 1.91801 -0.00001 0.00000 -0.00018 -0.00018 1.91783 A51 1.91618 0.00000 0.00000 -0.00009 -0.00009 1.91609 A52 1.92068 0.00002 0.00000 0.00021 0.00021 1.92090 A53 1.05721 -0.00001 0.00000 -0.00243 -0.00243 1.05478 A54 1.82361 0.00001 0.00000 -0.00002 -0.00002 1.82359 A55 1.82365 0.00001 0.00000 -0.00030 -0.00030 1.82334 D1 -1.13880 0.00000 0.00000 0.00012 0.00012 -1.13869 D2 -2.99696 0.00001 0.00000 0.00100 0.00100 -2.99596 D3 0.60028 0.00000 0.00000 0.00014 0.00014 0.60042 D4 1.75985 0.00000 0.00000 0.00053 0.00053 1.76038 D5 -0.09830 0.00001 0.00000 0.00142 0.00142 -0.09689 D6 -2.78425 0.00000 0.00000 0.00056 0.00056 -2.78369 D7 -0.00012 0.00000 0.00000 0.00068 0.00069 0.00057 D8 2.89992 0.00000 0.00000 0.00040 0.00040 2.90033 D9 -2.90004 0.00000 0.00000 0.00028 0.00029 -2.89975 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -1.25645 0.00000 0.00000 0.00017 0.00017 -1.25628 D12 0.98640 0.00000 0.00000 0.00000 0.00000 0.98640 D13 3.02025 0.00002 0.00000 0.00047 0.00047 3.02072 D14 0.87087 -0.00001 0.00000 0.00011 0.00011 0.87098 D15 3.11372 0.00000 0.00000 -0.00006 -0.00006 3.11366 D16 -1.13561 0.00002 0.00000 0.00040 0.00040 -1.13521 D17 2.90740 -0.00001 0.00000 0.00026 0.00026 2.90766 D18 -1.13293 0.00000 0.00000 0.00009 0.00009 -1.13284 D19 0.90092 0.00002 0.00000 0.00055 0.00055 0.90147 D20 -0.56865 0.00000 0.00000 0.00022 0.00022 -0.56843 D21 -2.74927 0.00000 0.00000 -0.00002 -0.00002 -2.74929 D22 1.53684 0.00000 0.00000 -0.00010 -0.00010 1.53674 D23 1.22256 0.00000 0.00000 -0.00026 -0.00026 1.22231 D24 -0.95806 0.00000 0.00000 -0.00050 -0.00050 -0.95856 D25 -2.95514 0.00000 0.00000 -0.00057 -0.00057 -2.95571 D26 3.01259 -0.00001 0.00000 -0.00063 -0.00063 3.01196 D27 0.83197 -0.00001 0.00000 -0.00087 -0.00087 0.83110 D28 -1.16511 -0.00001 0.00000 -0.00095 -0.00095 -1.16606 D29 1.13875 0.00000 0.00000 0.00015 0.00015 1.13890 D30 -1.76002 0.00000 0.00000 0.00044 0.00044 -1.75958 D31 2.99680 -0.00001 0.00000 -0.00010 -0.00010 2.99670 D32 0.09803 -0.00001 0.00000 0.00018 0.00018 0.09821 D33 -0.60001 0.00000 0.00000 -0.00173 -0.00173 -0.60175 D34 2.78440 0.00000 0.00000 -0.00145 -0.00145 2.78295 D35 -0.98635 0.00000 0.00000 -0.00026 -0.00026 -0.98661 D36 1.25651 0.00000 0.00000 -0.00049 -0.00049 1.25602 D37 -3.02020 -0.00002 0.00000 -0.00078 -0.00078 -3.02097 D38 -3.11365 0.00000 0.00000 -0.00031 -0.00031 -3.11396 D39 -0.87080 0.00001 0.00000 -0.00053 -0.00053 -0.87133 D40 1.13568 -0.00002 0.00000 -0.00083 -0.00083 1.13486 D41 1.13300 0.00000 0.00000 -0.00047 -0.00047 1.13253 D42 -2.90733 0.00001 0.00000 -0.00070 -0.00070 -2.90803 D43 -0.90085 -0.00002 0.00000 -0.00099 -0.00099 -0.90184 D44 2.74891 0.00000 0.00000 0.00227 0.00227 2.75117 D45 -1.53721 0.00000 0.00000 0.00239 0.00239 -1.53482 D46 0.56828 0.00000 0.00000 0.00202 0.00202 0.57030 D47 0.95801 0.00000 0.00000 0.00095 0.00094 0.95895 D48 2.95508 0.00000 0.00000 0.00107 0.00107 2.95614 D49 -1.22262 0.00000 0.00000 0.00070 0.00070 -1.22192 D50 -0.83192 0.00001 0.00000 0.00073 0.00073 -0.83119 D51 1.16515 0.00001 0.00000 0.00085 0.00085 1.16600 D52 -3.01255 0.00001 0.00000 0.00049 0.00049 -3.01207 D53 -0.00001 0.00000 0.00000 0.00007 0.00007 0.00005 D54 -1.76621 0.00002 0.00000 -0.00070 -0.00070 -1.76692 D55 2.00877 0.00001 0.00000 0.00132 0.00132 2.01009 D56 1.76669 -0.00002 0.00000 -0.00200 -0.00200 1.76469 D57 0.00049 0.00000 0.00000 -0.00278 -0.00278 -0.00228 D58 -2.50771 -0.00002 0.00000 -0.00075 -0.00075 -2.50847 D59 -2.00890 0.00000 0.00000 -0.00054 -0.00054 -2.00944 D60 2.50808 0.00001 0.00000 -0.00131 -0.00131 2.50677 D61 -0.00012 0.00000 0.00000 0.00071 0.00071 0.00059 D62 -1.90940 -0.00001 0.00000 -0.00111 -0.00111 -1.91052 D63 2.69589 0.00002 0.00000 0.00015 0.00015 2.69604 D64 0.09917 0.00000 0.00000 -0.00123 -0.00123 0.09795 D65 1.90938 0.00001 0.00000 0.00119 0.00119 1.91057 D66 -0.09898 0.00000 0.00000 0.00009 0.00009 -0.09889 D67 -2.69625 -0.00002 0.00000 0.00184 0.00183 -2.69441 D68 -1.77416 0.00001 0.00000 0.00423 0.00423 -1.76992 D69 2.48931 0.00001 0.00000 0.00434 0.00434 2.49365 D70 0.41719 0.00001 0.00000 0.00455 0.00455 0.42174 D71 0.00020 0.00000 0.00000 -0.00121 -0.00121 -0.00101 D72 2.15964 0.00001 0.00000 -0.00055 -0.00055 2.15909 D73 -2.08933 0.00001 0.00000 -0.00087 -0.00087 -2.09020 D74 -2.15925 -0.00001 0.00000 -0.00190 -0.00190 -2.16115 D75 0.00019 0.00000 0.00000 -0.00124 -0.00124 -0.00105 D76 2.03441 0.00000 0.00000 -0.00156 -0.00156 2.03285 D77 2.08975 -0.00001 0.00000 -0.00173 -0.00173 2.08801 D78 -2.03400 0.00000 0.00000 -0.00107 -0.00107 -2.03507 D79 0.00022 0.00000 0.00000 -0.00139 -0.00139 -0.00117 D80 -0.45132 -0.00001 0.00000 -0.00404 -0.00404 -0.45536 D81 1.27098 -0.00001 0.00000 -0.00481 -0.00481 1.26617 D82 1.77386 -0.00001 0.00000 -0.00241 -0.00241 1.77145 D83 -0.41749 -0.00001 0.00000 -0.00266 -0.00266 -0.42015 D84 -2.48963 -0.00001 0.00000 -0.00236 -0.00236 -2.49199 D85 0.45146 0.00001 0.00000 0.00321 0.00321 0.45466 D86 -1.27078 0.00001 0.00000 0.00350 0.00350 -1.26728 D87 0.15860 0.00000 0.00000 -0.00085 -0.00085 0.15775 D88 -1.92718 0.00002 0.00000 -0.00063 -0.00063 -1.92781 D89 2.24117 0.00000 0.00000 -0.00092 -0.00092 2.24024 D90 -0.15867 0.00000 0.00000 0.00128 0.00128 -0.15739 D91 1.92709 -0.00002 0.00000 0.00118 0.00118 1.92827 D92 -2.24123 0.00000 0.00000 0.00127 0.00127 -2.23995 D93 0.48157 -0.00001 0.00000 0.00122 0.00122 0.48278 D94 1.57735 -0.00001 0.00000 -0.00137 -0.00137 1.57598 D95 -1.57733 0.00001 0.00000 0.00132 0.00132 -1.57601 D96 -0.48155 0.00001 0.00000 -0.00127 -0.00127 -0.48282 D97 2.59369 0.00000 0.00000 0.00141 0.00141 2.59510 D98 -2.59372 0.00000 0.00000 -0.00118 -0.00118 -2.59490 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.006520 0.001800 NO RMS Displacement 0.001221 0.001200 NO Predicted change in Energy=-3.924336D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.118509 0.704096 -0.656750 2 6 0 1.176661 1.364729 0.117207 3 6 0 1.175497 -1.364325 0.115691 4 6 0 2.118268 -0.703661 -0.657363 5 6 0 -0.740121 0.694708 -0.998044 6 1 0 -0.459662 1.345129 -1.809678 7 6 0 -0.739457 -0.694508 -0.998155 8 1 0 -0.460065 -1.343950 -1.811013 9 1 0 1.073202 -2.444482 0.021473 10 1 0 1.074348 2.444910 0.023382 11 6 0 0.729616 -0.779332 1.440340 12 1 0 -0.253076 -1.183882 1.706488 13 1 0 1.419687 -1.142407 2.214627 14 6 0 0.729527 0.778826 1.440916 15 1 0 -0.253500 1.183109 1.706336 16 1 0 1.418666 1.141387 2.216300 17 8 0 -1.822973 -1.148211 -0.249358 18 8 0 -1.823272 1.147778 -0.248782 19 6 0 -2.431898 -0.000491 0.334685 20 1 0 -2.265136 -0.000663 1.420612 21 1 0 -3.508507 -0.000519 0.118995 22 1 0 2.684162 1.244821 -1.413098 23 1 0 2.683714 -1.243960 -1.414150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386551 0.000000 3 C 2.400896 2.729055 0.000000 4 C 1.407757 2.401004 1.386689 0.000000 5 C 2.878947 2.316628 3.024833 3.200294 0.000000 6 H 2.896055 2.528007 3.704313 3.488709 1.077244 7 C 3.200097 3.025888 2.314381 2.877988 1.389216 8 H 3.489393 3.705921 2.527384 2.896322 2.212573 9 H 3.386177 3.811818 1.089073 2.140897 3.765909 10 H 2.140861 1.089065 3.811696 3.386249 2.720076 11 C 2.920166 2.558814 1.515164 2.516831 3.206031 12 H 3.843666 3.326467 2.145697 3.382554 3.328785 13 H 3.484642 3.277799 2.124713 2.988116 4.284976 14 C 2.516954 1.515063 2.558947 2.920470 2.848766 15 H 3.382315 2.145618 3.325899 3.843469 2.790879 16 H 2.989217 2.124768 3.278762 3.485912 3.897678 17 O 4.374048 3.930273 3.028331 3.987164 2.264829 18 O 3.987598 3.029953 3.928883 4.373843 1.392796 19 C 4.710158 3.864301 3.862810 4.709842 2.263091 20 H 4.901883 3.925446 3.924327 4.901674 2.942636 21 H 5.723773 4.880031 4.878512 5.723438 3.065140 22 H 1.088305 2.151458 3.379483 2.165168 3.492937 23 H 2.165187 3.379574 2.151655 1.088292 3.956542 6 7 8 9 10 6 H 0.000000 7 C 2.212910 0.000000 8 H 2.689080 1.077299 0.000000 9 H 4.479279 2.718048 2.630605 0.000000 10 H 2.631124 3.766878 4.480501 4.889393 0.000000 11 C 4.060829 2.848092 3.507909 2.214488 3.538693 12 H 4.336127 2.791263 3.527220 2.487449 4.214622 13 H 5.090660 3.896728 4.447456 2.573980 4.217779 14 C 3.507311 3.205885 4.061570 3.538735 2.214530 15 H 3.525778 3.328043 4.335948 4.214062 2.487500 16 H 4.447261 4.284942 5.091737 4.218420 2.574222 17 O 3.241907 1.393037 2.081970 3.184572 4.623784 18 O 2.082013 2.265001 3.241543 4.622438 3.186351 19 C 3.209159 2.263289 3.208898 4.284497 4.286101 20 H 3.937723 2.942711 3.937778 4.367417 4.368665 21 H 3.850455 3.065499 3.850031 5.193701 5.195366 22 H 3.170326 3.956556 4.092217 4.273657 2.468844 23 H 4.091532 3.491855 3.170307 2.469012 4.273678 11 12 13 14 15 11 C 0.000000 12 H 1.095527 0.000000 13 H 1.098883 1.748731 0.000000 14 C 1.558158 2.210941 2.183137 0.000000 15 H 2.210983 2.366991 2.909629 1.095552 0.000000 16 H 2.183132 2.908867 2.283795 1.098901 1.748697 17 O 3.083320 2.508224 4.072604 3.617424 3.423893 18 O 3.617198 3.424213 4.672271 3.083503 2.507573 19 C 3.438638 2.833641 4.435410 3.438850 2.833329 20 H 3.094390 2.351620 3.938522 3.094515 2.351518 21 H 4.507127 3.810291 5.475645 4.507304 3.809948 22 H 4.007437 4.925219 4.523068 3.490436 4.285386 23 H 3.490343 4.285642 3.843969 4.007732 4.924969 16 17 18 19 20 16 H 0.000000 17 O 4.672254 0.000000 18 O 4.072694 2.295989 0.000000 19 C 4.435223 1.424485 1.424563 0.000000 20 H 3.937994 2.073927 2.073894 1.098656 0.000000 21 H 5.475370 2.072175 2.072163 1.098003 1.800050 22 H 3.845089 5.234039 4.656395 5.547938 5.837524 23 H 4.524422 4.655764 5.233681 5.547443 5.837189 21 22 23 21 H 0.000000 22 H 6.499795 0.000000 23 H 6.499253 2.488781 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.109872 0.702785 -0.727331 2 6 0 1.194945 1.364572 0.077324 3 6 0 1.193063 -1.364481 0.079002 4 6 0 2.109265 -0.704972 -0.726309 5 6 0 -0.758681 0.693817 -0.971578 6 1 0 -0.505719 1.343227 -1.792998 7 6 0 -0.758362 -0.695398 -0.970106 8 1 0 -0.506826 -1.345852 -1.791211 9 1 0 1.087370 -2.444717 -0.010448 10 1 0 1.089777 2.444674 -0.014230 11 6 0 0.792455 -0.777843 1.417319 12 1 0 -0.180755 -1.181809 1.717072 13 1 0 1.508272 -1.140226 2.168203 14 6 0 0.792768 0.780315 1.416097 15 1 0 -0.180604 1.185181 1.714198 16 1 0 1.507867 1.143569 2.167271 17 8 0 -1.816000 -1.147935 -0.184509 18 8 0 -1.815718 1.148053 -0.186577 19 6 0 -2.404509 0.000626 0.418500 20 1 0 -2.201055 0.001652 1.498153 21 1 0 -3.487807 0.000657 0.239406 22 1 0 2.649710 1.242481 -1.503032 23 1 0 2.648617 -1.246299 -1.501192 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100581 1.0126847 0.9486184 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.5215296786 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 2\EXO product\reoptimising from B3lyp product\EXO Unfrozen TS optimised to ts B3LYP jjr115 ex 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000513 -0.000192 0.000119 Ang= 0.06 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.488668904 A.U. after 9 cycles NFock= 9 Conv=0.47D-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 0.000029968 -0.000015167 -0.000010695 2 6 -0.000045934 0.000000242 -0.000010213 3 6 0.000023925 0.000017683 0.000008269 4 6 -0.000027178 0.000006678 0.000002944 5 6 0.000053040 0.000032200 0.000030784 6 1 -0.000014781 0.000002406 -0.000011998 7 6 -0.000049255 -0.000024573 -0.000003390 8 1 0.000010114 -0.000002479 0.000009728 9 1 -0.000007533 0.000001543 -0.000010148 10 1 0.000011762 0.000002040 0.000001652 11 6 0.000005766 -0.000008258 0.000000565 12 1 -0.000014687 -0.000006256 -0.000006459 13 1 -0.000002755 0.000000797 0.000002380 14 6 0.000007418 0.000003260 0.000022861 15 1 -0.000004485 0.000004663 -0.000012671 16 1 -0.000003981 -0.000002235 0.000000044 17 8 -0.000002899 0.000048999 0.000020438 18 8 -0.000024247 -0.000052496 0.000012598 19 6 0.000043665 -0.000003493 -0.000038753 20 1 0.000011192 0.000000137 -0.000002483 21 1 0.000001029 -0.000003750 -0.000003615 22 1 0.000001137 -0.000001796 0.000000417 23 1 -0.000001281 -0.000000146 -0.000002255 ------------------------------------------------------------------- Cartesian Forces: Max 0.000053040 RMS 0.000019059 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000045978 RMS 0.000006899 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 --- -0.03923 0.00062 0.00120 0.00211 0.00367 Eigenvalues --- 0.00512 0.01368 0.01411 0.01474 0.01492 Eigenvalues --- 0.01796 0.01978 0.02291 0.02353 0.02511 Eigenvalues --- 0.02900 0.03108 0.03312 0.03321 0.03726 Eigenvalues --- 0.04110 0.04285 0.04725 0.04996 0.05274 Eigenvalues --- 0.05287 0.05447 0.05464 0.06153 0.06462 Eigenvalues --- 0.08226 0.08330 0.08875 0.09338 0.11185 Eigenvalues --- 0.11771 0.12151 0.12714 0.15477 0.16201 Eigenvalues --- 0.16906 0.18891 0.23008 0.23904 0.25517 Eigenvalues --- 0.26020 0.27563 0.28224 0.29803 0.30385 Eigenvalues --- 0.30981 0.32066 0.33287 0.33982 0.35164 Eigenvalues --- 0.35184 0.36041 0.36145 0.38803 0.38924 Eigenvalues --- 0.40708 0.40977 0.43198 Eigenvectors required to have negative eigenvalues: R8 R4 D60 D58 D67 1 0.56879 0.56125 0.17319 -0.17003 -0.14976 D63 R13 D54 D56 D33 1 0.14679 -0.13144 0.11766 -0.11391 0.10682 RFO step: Lambda0=9.602758436D-09 Lambda=-3.09781128D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00068872 RMS(Int)= 0.00000080 Iteration 2 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000054 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62020 0.00002 0.00000 0.00028 0.00028 2.62049 R2 2.66028 -0.00001 0.00000 0.00000 0.00000 2.66027 R3 2.05660 0.00000 0.00000 -0.00003 -0.00003 2.05657 R4 4.37779 -0.00001 0.00000 -0.00475 -0.00475 4.37304 R5 2.05803 0.00000 0.00000 0.00002 0.00002 2.05805 R6 2.86305 0.00001 0.00000 0.00022 0.00022 2.86328 R7 2.62046 -0.00001 0.00000 -0.00033 -0.00033 2.62013 R8 4.37355 -0.00001 0.00000 0.00498 0.00498 4.37853 R9 2.05805 0.00000 0.00000 -0.00002 -0.00002 2.05803 R10 2.86324 -0.00001 0.00000 -0.00022 -0.00022 2.86303 R11 2.05657 0.00000 0.00000 0.00003 0.00003 2.05660 R12 2.03570 0.00001 0.00000 0.00012 0.00012 2.03582 R13 2.62524 0.00000 0.00000 -0.00001 -0.00001 2.62523 R14 2.63200 -0.00001 0.00000 0.00050 0.00050 2.63250 R15 2.03580 0.00000 0.00000 -0.00012 -0.00012 2.03568 R16 2.63246 -0.00002 0.00000 -0.00057 -0.00057 2.63189 R17 2.07025 0.00000 0.00000 0.00007 0.00007 2.07032 R18 2.07659 0.00000 0.00000 0.00004 0.00004 2.07662 R19 2.94449 0.00000 0.00000 0.00003 0.00003 2.94452 R20 4.44392 -0.00001 0.00000 0.00057 0.00057 4.44449 R21 2.07029 0.00000 0.00000 -0.00004 -0.00004 2.07025 R22 2.07662 0.00000 0.00000 -0.00005 -0.00005 2.07658 R23 4.44372 0.00000 0.00000 0.00083 0.00083 4.44455 R24 2.69189 -0.00005 0.00000 0.00005 0.00005 2.69193 R25 2.69203 -0.00004 0.00000 -0.00029 -0.00030 2.69174 R26 2.07616 0.00000 0.00000 -0.00001 -0.00001 2.07615 R27 2.07492 0.00000 0.00000 0.00002 0.00002 2.07494 A1 2.06756 -0.00001 0.00000 -0.00036 -0.00036 2.06720 A2 2.09932 0.00001 0.00000 0.00016 0.00016 2.09948 A3 2.09052 0.00000 0.00000 0.00006 0.00006 2.09057 A4 1.72694 0.00000 0.00000 0.00094 0.00094 1.72789 A5 2.08093 0.00000 0.00000 -0.00021 -0.00021 2.08073 A6 2.09891 0.00000 0.00000 -0.00046 -0.00046 2.09845 A7 1.73925 0.00000 0.00000 0.00002 0.00002 1.73927 A8 1.63541 0.00000 0.00000 0.00104 0.00104 1.63646 A9 2.01652 0.00000 0.00000 -0.00022 -0.00022 2.01630 A10 1.72779 0.00000 0.00000 -0.00102 -0.00102 1.72677 A11 2.08078 0.00000 0.00000 0.00016 0.00016 2.08094 A12 2.09845 0.00001 0.00000 0.00057 0.00057 2.09902 A13 1.73928 -0.00001 0.00000 -0.00013 -0.00013 1.73916 A14 1.63637 0.00000 0.00000 -0.00108 -0.00108 1.63529 A15 2.01631 0.00000 0.00000 0.00026 0.00026 2.01657 A16 2.06725 0.00001 0.00000 0.00036 0.00036 2.06761 A17 2.09056 0.00000 0.00000 -0.00006 -0.00006 2.09051 A18 2.09946 0.00000 0.00000 -0.00016 -0.00016 2.09930 A19 1.54346 0.00000 0.00000 0.00157 0.00157 1.54503 A20 1.86384 0.00000 0.00000 0.00109 0.00109 1.86493 A21 1.86544 0.00001 0.00000 0.00027 0.00027 1.86571 A22 2.21880 0.00000 0.00000 -0.00076 -0.00076 2.21804 A23 1.99476 0.00001 0.00000 -0.00052 -0.00052 1.99424 A24 1.90256 -0.00002 0.00000 -0.00056 -0.00056 1.90200 A25 1.86479 0.00000 0.00000 -0.00111 -0.00111 1.86368 A26 1.54487 -0.00001 0.00000 -0.00170 -0.00170 1.54317 A27 1.86566 0.00001 0.00000 -0.00029 -0.00029 1.86537 A28 2.21809 0.00000 0.00000 0.00090 0.00090 2.21898 A29 1.90210 0.00000 0.00000 0.00052 0.00052 1.90262 A30 1.99430 0.00000 0.00000 0.00054 0.00054 1.99484 A31 1.91112 0.00000 0.00000 0.00000 0.00000 1.91112 A32 1.87932 0.00000 0.00000 0.00020 0.00020 1.87951 A33 1.96756 0.00000 0.00000 -0.00007 -0.00007 1.96748 A34 1.84430 0.00000 0.00000 -0.00012 -0.00012 1.84418 A35 1.94887 0.00000 0.00000 0.00004 0.00004 1.94891 A36 1.90729 0.00000 0.00000 -0.00004 -0.00004 1.90725 A37 2.15573 -0.00001 0.00000 0.00035 0.00035 2.15609 A38 1.96750 0.00000 0.00000 0.00005 0.00005 1.96755 A39 1.91110 -0.00001 0.00000 -0.00001 -0.00001 1.91110 A40 1.87949 0.00000 0.00000 -0.00017 -0.00017 1.87932 A41 1.94890 0.00000 0.00000 -0.00002 -0.00002 1.94888 A42 1.90727 0.00000 0.00000 0.00003 0.00003 1.90729 A43 1.84420 0.00000 0.00000 0.00012 0.00012 1.84432 A44 2.15603 -0.00001 0.00000 -0.00022 -0.00022 2.15581 A45 1.86551 0.00000 0.00000 -0.00007 -0.00007 1.86544 A46 1.86542 0.00001 0.00000 0.00013 0.00013 1.86556 A47 1.87432 0.00001 0.00000 0.00004 0.00004 1.87436 A48 1.91797 0.00000 0.00000 -0.00018 -0.00018 1.91779 A49 1.91620 0.00000 0.00000 -0.00013 -0.00013 1.91608 A50 1.91783 0.00000 0.00000 0.00015 0.00015 1.91798 A51 1.91609 0.00000 0.00000 0.00013 0.00013 1.91623 A52 1.92090 0.00000 0.00000 -0.00001 -0.00001 1.92089 A53 1.05478 0.00001 0.00000 -0.00016 -0.00017 1.05461 A54 1.82359 0.00000 0.00000 -0.00042 -0.00042 1.82316 A55 1.82334 0.00000 0.00000 0.00004 0.00004 1.82338 D1 -1.13869 0.00000 0.00000 -0.00025 -0.00025 -1.13893 D2 -2.99596 0.00000 0.00000 -0.00079 -0.00079 -2.99675 D3 0.60042 0.00000 0.00000 0.00145 0.00145 0.60188 D4 1.76038 0.00000 0.00000 -0.00093 -0.00093 1.75945 D5 -0.09689 0.00000 0.00000 -0.00148 -0.00148 -0.09837 D6 -2.78369 0.00000 0.00000 0.00076 0.00076 -2.78293 D7 0.00057 -0.00001 0.00000 -0.00135 -0.00135 -0.00078 D8 2.90033 0.00000 0.00000 -0.00070 -0.00070 2.89963 D9 -2.89975 0.00000 0.00000 -0.00068 -0.00068 -2.90043 D10 0.00000 0.00000 0.00000 -0.00003 -0.00003 -0.00002 D11 -1.25628 0.00000 0.00000 0.00024 0.00024 -1.25604 D12 0.98640 0.00000 0.00000 0.00023 0.00023 0.98663 D13 3.02072 -0.00001 0.00000 0.00025 0.00025 3.02097 D14 0.87098 0.00000 0.00000 0.00030 0.00030 0.87128 D15 3.11366 0.00000 0.00000 0.00029 0.00029 3.11395 D16 -1.13521 -0.00001 0.00000 0.00031 0.00031 -1.13490 D17 2.90766 0.00000 0.00000 0.00032 0.00031 2.90798 D18 -1.13284 0.00000 0.00000 0.00031 0.00031 -1.13254 D19 0.90147 -0.00001 0.00000 0.00033 0.00033 0.90180 D20 -0.56843 0.00000 0.00000 -0.00200 -0.00200 -0.57043 D21 -2.74929 0.00000 0.00000 -0.00200 -0.00200 -2.75129 D22 1.53674 0.00000 0.00000 -0.00205 -0.00205 1.53469 D23 1.22231 0.00000 0.00000 -0.00035 -0.00035 1.22196 D24 -0.95856 0.00000 0.00000 -0.00035 -0.00035 -0.95891 D25 -2.95571 0.00000 0.00000 -0.00039 -0.00039 -2.95611 D26 3.01196 0.00000 0.00000 0.00016 0.00016 3.01212 D27 0.83110 0.00000 0.00000 0.00016 0.00016 0.83125 D28 -1.16606 0.00000 0.00000 0.00011 0.00011 -1.16594 D29 1.13890 0.00001 0.00000 -0.00017 -0.00017 1.13873 D30 -1.75958 0.00000 0.00000 -0.00084 -0.00084 -1.76043 D31 2.99670 0.00000 0.00000 -0.00091 -0.00091 2.99579 D32 0.09821 0.00000 0.00000 -0.00158 -0.00158 0.09663 D33 -0.60175 0.00000 0.00000 0.00159 0.00159 -0.60015 D34 2.78295 0.00000 0.00000 0.00092 0.00092 2.78387 D35 -0.98661 0.00000 0.00000 0.00018 0.00018 -0.98642 D36 1.25602 0.00000 0.00000 0.00029 0.00029 1.25631 D37 -3.02097 0.00000 0.00000 0.00027 0.00027 -3.02070 D38 -3.11396 0.00000 0.00000 0.00035 0.00035 -3.11361 D39 -0.87133 0.00000 0.00000 0.00046 0.00046 -0.87088 D40 1.13486 0.00001 0.00000 0.00044 0.00044 1.13530 D41 1.13253 0.00001 0.00000 0.00035 0.00035 1.13288 D42 -2.90803 0.00001 0.00000 0.00045 0.00045 -2.90758 D43 -0.90184 0.00001 0.00000 0.00044 0.00044 -0.90140 D44 2.75117 0.00000 0.00000 -0.00214 -0.00214 2.74903 D45 -1.53482 0.00000 0.00000 -0.00218 -0.00218 -1.53700 D46 0.57030 0.00000 0.00000 -0.00214 -0.00214 0.56816 D47 0.95895 0.00000 0.00000 -0.00039 -0.00040 0.95856 D48 2.95614 0.00000 0.00000 -0.00043 -0.00043 2.95571 D49 -1.22192 0.00000 0.00000 -0.00039 -0.00039 -1.22232 D50 -0.83119 0.00000 0.00000 0.00024 0.00024 -0.83094 D51 1.16600 0.00000 0.00000 0.00020 0.00020 1.16621 D52 -3.01207 0.00000 0.00000 0.00025 0.00025 -3.01182 D53 0.00005 0.00000 0.00000 -0.00010 -0.00010 -0.00004 D54 -1.76692 0.00001 0.00000 0.00268 0.00268 -1.76423 D55 2.01009 0.00000 0.00000 -0.00076 -0.00076 2.00933 D56 1.76469 0.00000 0.00000 0.00255 0.00255 1.76724 D57 -0.00228 0.00001 0.00000 0.00534 0.00534 0.00305 D58 -2.50847 0.00001 0.00000 0.00189 0.00189 -2.50658 D59 -2.00944 -0.00001 0.00000 -0.00071 -0.00071 -2.01015 D60 2.50677 0.00000 0.00000 0.00207 0.00207 2.50885 D61 0.00059 -0.00001 0.00000 -0.00137 -0.00137 -0.00078 D62 -1.91052 0.00000 0.00000 -0.00024 -0.00024 -1.91075 D63 2.69604 -0.00001 0.00000 -0.00199 -0.00199 2.69405 D64 0.09795 0.00000 0.00000 0.00090 0.00090 0.09885 D65 1.91057 0.00000 0.00000 0.00010 0.00010 1.91068 D66 -0.09889 0.00001 0.00000 0.00129 0.00129 -0.09760 D67 -2.69441 0.00000 0.00000 -0.00181 -0.00181 -2.69622 D68 -1.76992 0.00000 0.00000 -0.00161 -0.00161 -1.77153 D69 2.49365 0.00000 0.00000 -0.00177 -0.00177 2.49188 D70 0.42174 0.00000 0.00000 -0.00167 -0.00167 0.42006 D71 -0.00101 0.00000 0.00000 0.00221 0.00221 0.00120 D72 2.15909 -0.00001 0.00000 0.00222 0.00222 2.16131 D73 -2.09020 0.00000 0.00000 0.00237 0.00237 -2.08783 D74 -2.16115 0.00001 0.00000 0.00224 0.00224 -2.15891 D75 -0.00105 0.00000 0.00000 0.00225 0.00225 0.00120 D76 2.03285 0.00000 0.00000 0.00240 0.00240 2.03525 D77 2.08801 0.00000 0.00000 0.00239 0.00239 2.09040 D78 -2.03507 0.00000 0.00000 0.00240 0.00240 -2.03267 D79 -0.00117 0.00000 0.00000 0.00255 0.00255 0.00137 D80 -0.45536 0.00000 0.00000 0.00074 0.00074 -0.45463 D81 1.26617 0.00000 0.00000 0.00098 0.00098 1.26715 D82 1.77145 0.00000 0.00000 -0.00172 -0.00172 1.76973 D83 -0.42015 0.00000 0.00000 -0.00176 -0.00176 -0.42191 D84 -2.49199 0.00000 0.00000 -0.00185 -0.00185 -2.49385 D85 0.45466 0.00000 0.00000 0.00078 0.00078 0.45545 D86 -1.26728 0.00000 0.00000 0.00133 0.00133 -1.26596 D87 0.15775 0.00000 0.00000 -0.00073 -0.00073 0.15703 D88 -1.92781 -0.00001 0.00000 -0.00083 -0.00083 -1.92865 D89 2.24024 0.00000 0.00000 -0.00062 -0.00062 2.23962 D90 -0.15739 0.00000 0.00000 -0.00011 -0.00011 -0.15750 D91 1.92827 0.00000 0.00000 -0.00022 -0.00022 1.92804 D92 -2.23995 0.00000 0.00000 -0.00005 -0.00005 -2.24001 D93 0.48278 0.00000 0.00000 0.00018 0.00018 0.48297 D94 1.57598 0.00001 0.00000 -0.00005 -0.00005 1.57593 D95 -1.57601 -0.00001 0.00000 0.00015 0.00015 -1.57585 D96 -0.48282 0.00000 0.00000 -0.00008 -0.00008 -0.48289 D97 2.59510 -0.00001 0.00000 -0.00010 -0.00010 2.59499 D98 -2.59490 0.00000 0.00000 -0.00033 -0.00033 -2.59523 Item Value Threshold Converged? Maximum Force 0.000046 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.002799 0.001800 NO RMS Displacement 0.000689 0.001200 YES Predicted change in Energy=-1.500907D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.118201 0.704199 -0.656969 2 6 0 1.175322 1.364243 0.116505 3 6 0 1.176978 -1.364800 0.116450 4 6 0 2.118570 -0.703557 -0.657233 5 6 0 -0.739420 0.695161 -0.997590 6 1 0 -0.460250 1.345147 -1.810100 7 6 0 -0.740195 -0.694051 -0.998501 8 1 0 -0.459488 -1.344046 -1.810375 9 1 0 1.074669 -2.444911 0.021827 10 1 0 1.072966 2.444457 0.022987 11 6 0 0.729666 -0.779779 1.440472 12 1 0 -0.253356 -1.184327 1.705562 13 1 0 1.418757 -1.142745 2.215712 14 6 0 0.729614 0.778396 1.440856 15 1 0 -0.253097 1.182702 1.707320 16 1 0 1.419720 1.141059 2.215298 17 8 0 -1.823200 -1.147645 -0.249454 18 8 0 -1.822990 1.148269 -0.248463 19 6 0 -2.431977 0.000179 0.334597 20 1 0 -2.265485 -0.000412 1.420559 21 1 0 -3.508546 0.000291 0.118649 22 1 0 2.683532 1.245026 -1.413462 23 1 0 2.684198 -1.243753 -1.413982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386701 0.000000 3 C 2.401007 2.729043 0.000000 4 C 1.407756 2.400872 1.386514 0.000000 5 C 2.877864 2.314112 3.026071 3.200057 0.000000 6 H 2.896365 2.527304 3.706200 3.489499 1.077307 7 C 3.200339 3.024733 2.317018 2.879079 1.389212 8 H 3.488572 3.704092 2.528063 2.895919 2.212995 9 H 3.386240 3.811659 1.089064 2.140833 3.766986 10 H 2.140877 1.089076 3.811823 3.386146 2.717786 11 C 2.920527 2.558970 1.515049 2.516989 3.205902 12 H 3.843484 3.325873 2.145625 3.382303 3.328027 13 H 3.486075 3.278859 2.124775 2.989388 4.284966 14 C 2.516853 1.515182 2.558803 2.920164 2.847983 15 H 3.382585 2.145700 3.326522 3.843682 2.791190 16 H 2.988083 2.124729 3.277715 3.484600 3.896583 17 O 4.373790 3.928694 3.030200 3.987612 2.264999 18 O 3.987112 3.028154 3.930456 4.374043 1.393062 19 C 4.709880 3.862750 3.864624 4.710250 2.263287 20 H 4.901969 3.924537 3.925915 4.902201 2.942811 21 H 5.723404 4.878420 4.880329 5.723795 3.065434 22 H 1.088290 2.151676 3.379575 2.165189 3.491691 23 H 2.165165 3.379458 2.151414 1.088308 3.956505 6 7 8 9 10 6 H 0.000000 7 C 2.212553 0.000000 8 H 2.689194 1.077233 0.000000 9 H 4.480678 2.720351 2.631065 0.000000 10 H 2.630483 3.765796 4.479106 4.889369 0.000000 11 C 4.061702 2.848935 3.507205 2.214553 3.538759 12 H 4.336003 2.790938 3.525593 2.487506 4.214055 13 H 5.091898 3.897892 4.447212 2.574328 4.218487 14 C 3.507947 3.206072 4.060693 3.538702 2.214498 15 H 3.527257 3.328803 4.336038 4.214667 2.487458 16 H 4.447445 4.285016 5.090502 4.217767 2.573968 17 O 3.241491 1.392738 2.082008 3.186555 4.622251 18 O 2.081954 2.264761 3.241966 4.623897 3.184391 19 C 3.208796 2.263014 3.209137 4.286357 4.284417 20 H 3.937837 2.942702 3.937755 4.369057 4.367591 21 H 3.849781 3.064947 3.850342 5.195598 5.193587 22 H 3.170286 3.956529 4.091383 4.273656 2.468996 23 H 4.092293 3.493030 3.170164 2.468788 4.273621 11 12 13 14 15 11 C 0.000000 12 H 1.095566 0.000000 13 H 1.098903 1.748698 0.000000 14 C 1.558175 2.211014 2.183140 0.000000 15 H 2.210964 2.367029 2.908824 1.095531 0.000000 16 H 2.183151 2.909714 2.283803 1.098877 1.748740 17 O 3.083553 2.507557 4.072757 3.617132 3.424136 18 O 3.617447 3.423881 4.672239 3.083244 2.508154 19 C 3.439082 2.833547 4.435428 3.438763 2.833769 20 H 3.094954 2.351924 3.938379 3.094766 2.351956 21 H 4.507567 3.810232 5.475629 4.507292 3.810501 22 H 4.007789 4.924975 4.524601 3.490368 4.285668 23 H 3.490469 4.285360 3.845286 4.007440 4.925231 16 17 18 19 20 16 H 0.000000 17 O 4.672226 0.000000 18 O 4.072510 2.295915 0.000000 19 C 4.435563 1.424509 1.424407 0.000000 20 H 3.938947 2.073813 2.073862 1.098650 0.000000 21 H 5.475864 2.072112 2.072130 1.098013 1.800047 22 H 3.843948 5.233587 4.655677 5.547413 5.837428 23 H 4.523042 4.656393 5.234018 5.547985 5.837797 21 22 23 21 H 0.000000 22 H 6.499120 0.000000 23 H 6.499744 2.488780 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.109185 0.705240 -0.726233 2 6 0 1.192869 1.364463 0.079204 3 6 0 1.195252 -1.364578 0.077143 4 6 0 2.109922 -0.702516 -0.727515 5 6 0 -0.758331 0.695610 -0.969876 6 1 0 -0.507015 1.346250 -1.790910 7 6 0 -0.758765 -0.693601 -0.971752 8 1 0 -0.505544 -1.342942 -1.793132 9 1 0 1.090085 -2.444652 -0.014732 10 1 0 1.087116 2.444714 -0.010021 11 6 0 0.792886 -0.780621 1.415974 12 1 0 -0.180486 -1.185642 1.713918 13 1 0 1.507936 -1.143932 2.167170 14 6 0 0.792431 0.777553 1.417473 15 1 0 -0.180799 1.181385 1.717358 16 1 0 1.508274 1.139871 2.168355 17 8 0 -1.815656 -1.148039 -0.186777 18 8 0 -1.816026 1.147874 -0.184154 19 6 0 -2.404609 -0.000804 0.418378 20 1 0 -2.201430 -0.002112 1.498077 21 1 0 -3.487874 -0.000853 0.239018 22 1 0 2.648425 1.246765 -1.501054 23 1 0 2.649737 -1.242013 -1.503374 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100807 1.0126661 0.9486057 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.5221840712 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 2\EXO product\reoptimising from B3lyp product\EXO Unfrozen TS optimised to ts B3LYP jjr115 ex 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000955 -0.000003 -0.000223 Ang= -0.11 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.488668856 A.U. after 8 cycles NFock= 8 Conv=0.41D-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 -0.000037519 0.000001021 0.000009062 2 6 0.000040588 -0.000013903 0.000012564 3 6 -0.000056562 -0.000012591 -0.000011801 4 6 0.000042916 0.000011768 -0.000011259 5 6 -0.000067797 0.000007525 -0.000020058 6 1 0.000016112 -0.000000226 0.000013246 7 6 0.000075240 -0.000018205 0.000027555 8 1 -0.000018064 -0.000000243 -0.000016778 9 1 0.000016130 -0.000002887 0.000007494 10 1 -0.000011091 -0.000002180 -0.000008539 11 6 0.000003205 0.000002967 0.000023920 12 1 0.000001609 -0.000000982 -0.000016622 13 1 -0.000003574 0.000001791 -0.000000163 14 6 0.000000642 0.000004569 -0.000008318 15 1 -0.000012232 0.000003003 -0.000005491 16 1 -0.000000732 0.000000123 0.000002204 17 8 -0.000018853 0.000015170 -0.000002302 18 8 0.000011003 -0.000009824 0.000009016 19 6 0.000010959 0.000004937 -0.000007154 20 1 0.000008701 0.000000144 0.000005014 21 1 0.000000019 0.000005328 -0.000000521 22 1 -0.000002062 0.000000837 -0.000002434 23 1 0.000001364 0.000001858 0.000001363 ------------------------------------------------------------------- Cartesian Forces: Max 0.000075240 RMS 0.000018987 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000028512 RMS 0.000005272 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 --- -0.03900 0.00078 0.00120 0.00219 0.00465 Eigenvalues --- 0.00516 0.01369 0.01409 0.01470 0.01492 Eigenvalues --- 0.01791 0.01985 0.02297 0.02351 0.02522 Eigenvalues --- 0.02899 0.03113 0.03311 0.03332 0.03729 Eigenvalues --- 0.04110 0.04285 0.04726 0.04992 0.05274 Eigenvalues --- 0.05289 0.05447 0.05457 0.06146 0.06462 Eigenvalues --- 0.08226 0.08330 0.08878 0.09346 0.11186 Eigenvalues --- 0.11771 0.12153 0.12716 0.15480 0.16204 Eigenvalues --- 0.16907 0.18907 0.23039 0.23908 0.25522 Eigenvalues --- 0.26020 0.27568 0.28225 0.29804 0.30385 Eigenvalues --- 0.30981 0.32067 0.33292 0.33992 0.35164 Eigenvalues --- 0.35185 0.36041 0.36145 0.38805 0.38924 Eigenvalues --- 0.40719 0.40982 0.43198 Eigenvectors required to have negative eigenvalues: R4 R8 D60 D58 D67 1 0.56531 0.56478 0.17154 -0.17110 -0.14977 D63 R13 D54 D56 D33 1 0.14948 -0.13126 0.11588 -0.11515 0.10626 RFO step: Lambda0=1.774110997D-09 Lambda=-2.85068981D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00059077 RMS(Int)= 0.00000042 Iteration 2 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62049 -0.00002 0.00000 -0.00018 -0.00018 2.62031 R2 2.66027 0.00000 0.00000 0.00000 0.00000 2.66027 R3 2.05657 0.00000 0.00000 0.00002 0.00002 2.05659 R4 4.37304 0.00000 0.00000 0.00304 0.00304 4.37608 R5 2.05805 0.00000 0.00000 -0.00001 -0.00001 2.05805 R6 2.86328 -0.00001 0.00000 -0.00012 -0.00012 2.86316 R7 2.62013 0.00003 0.00000 0.00016 0.00016 2.62030 R8 4.37853 -0.00001 0.00000 -0.00285 -0.00285 4.37568 R9 2.05803 0.00000 0.00000 0.00001 0.00001 2.05804 R10 2.86303 0.00001 0.00000 0.00014 0.00014 2.86317 R11 2.05660 0.00000 0.00000 -0.00002 -0.00002 2.05659 R12 2.03582 -0.00001 0.00000 -0.00007 -0.00007 2.03575 R13 2.62523 0.00000 0.00000 0.00002 0.00002 2.62525 R14 2.63250 -0.00001 0.00000 -0.00031 -0.00031 2.63220 R15 2.03568 0.00001 0.00000 0.00007 0.00007 2.03574 R16 2.63189 0.00000 0.00000 0.00030 0.00030 2.63220 R17 2.07032 0.00000 0.00000 -0.00003 -0.00003 2.07029 R18 2.07662 0.00000 0.00000 -0.00003 -0.00003 2.07660 R19 2.94452 0.00000 0.00000 0.00001 0.00001 2.94453 R20 4.44449 0.00000 0.00000 -0.00323 -0.00323 4.44126 R21 2.07025 0.00000 0.00000 0.00003 0.00003 2.07028 R22 2.07658 0.00000 0.00000 0.00002 0.00002 2.07659 R23 4.44455 -0.00001 0.00000 -0.00376 -0.00376 4.44079 R24 2.69193 0.00000 0.00000 -0.00015 -0.00015 2.69178 R25 2.69174 -0.00001 0.00000 0.00006 0.00006 2.69180 R26 2.07615 0.00000 0.00000 0.00003 0.00003 2.07618 R27 2.07494 0.00000 0.00000 -0.00003 -0.00003 2.07491 A1 2.06720 0.00001 0.00000 0.00022 0.00022 2.06742 A2 2.09948 -0.00001 0.00000 -0.00010 -0.00010 2.09938 A3 2.09057 -0.00001 0.00000 -0.00003 -0.00003 2.09054 A4 1.72789 0.00000 0.00000 -0.00055 -0.00055 1.72733 A5 2.08073 0.00000 0.00000 0.00008 0.00008 2.08081 A6 2.09845 0.00001 0.00000 0.00036 0.00036 2.09881 A7 1.73927 -0.00001 0.00000 0.00006 0.00006 1.73932 A8 1.63646 0.00000 0.00000 -0.00080 -0.00080 1.63566 A9 2.01630 0.00000 0.00000 0.00013 0.00013 2.01643 A10 1.72677 0.00000 0.00000 0.00062 0.00062 1.72739 A11 2.08094 0.00000 0.00000 -0.00011 -0.00011 2.08083 A12 2.09902 0.00000 0.00000 -0.00028 -0.00028 2.09873 A13 1.73916 0.00001 0.00000 0.00005 0.00005 1.73921 A14 1.63529 0.00000 0.00000 0.00056 0.00056 1.63585 A15 2.01657 0.00000 0.00000 -0.00015 -0.00015 2.01642 A16 2.06761 -0.00001 0.00000 -0.00021 -0.00021 2.06740 A17 2.09051 0.00001 0.00000 0.00003 0.00003 2.09054 A18 2.09930 0.00001 0.00000 0.00010 0.00010 2.09939 A19 1.54503 0.00000 0.00000 -0.00088 -0.00088 1.54415 A20 1.86493 -0.00001 0.00000 -0.00065 -0.00065 1.86428 A21 1.86571 0.00000 0.00000 -0.00015 -0.00015 1.86556 A22 2.21804 0.00000 0.00000 0.00050 0.00050 2.21855 A23 1.99424 0.00000 0.00000 0.00029 0.00029 1.99453 A24 1.90200 0.00001 0.00000 0.00027 0.00027 1.90227 A25 1.86368 0.00001 0.00000 0.00064 0.00064 1.86432 A26 1.54317 0.00001 0.00000 0.00102 0.00102 1.54419 A27 1.86537 0.00001 0.00000 0.00014 0.00014 1.86551 A28 2.21898 0.00000 0.00000 -0.00047 -0.00047 2.21851 A29 1.90262 -0.00001 0.00000 -0.00033 -0.00033 1.90229 A30 1.99484 0.00000 0.00000 -0.00033 -0.00033 1.99452 A31 1.91112 0.00000 0.00000 -0.00008 -0.00008 1.91103 A32 1.87951 0.00000 0.00000 -0.00008 -0.00008 1.87943 A33 1.96748 0.00000 0.00000 0.00005 0.00005 1.96753 A34 1.84418 0.00000 0.00000 0.00010 0.00010 1.84428 A35 1.94891 0.00000 0.00000 0.00000 0.00000 1.94891 A36 1.90725 0.00000 0.00000 0.00002 0.00002 1.90728 A37 2.15609 0.00000 0.00000 -0.00051 -0.00051 2.15558 A38 1.96755 0.00000 0.00000 -0.00004 -0.00004 1.96751 A39 1.91110 0.00000 0.00000 -0.00013 -0.00013 1.91096 A40 1.87932 0.00000 0.00000 0.00019 0.00019 1.87951 A41 1.94888 0.00000 0.00000 0.00005 0.00005 1.94893 A42 1.90729 0.00000 0.00000 -0.00001 -0.00001 1.90729 A43 1.84432 0.00000 0.00000 -0.00005 -0.00005 1.84427 A44 2.15581 0.00000 0.00000 0.00001 0.00001 2.15582 A45 1.86544 0.00000 0.00000 0.00000 0.00000 1.86545 A46 1.86556 0.00000 0.00000 -0.00011 -0.00011 1.86545 A47 1.87436 0.00000 0.00000 -0.00004 -0.00004 1.87432 A48 1.91779 0.00000 0.00000 0.00010 0.00010 1.91789 A49 1.91608 0.00000 0.00000 0.00008 0.00008 1.91615 A50 1.91798 0.00000 0.00000 -0.00009 -0.00009 1.91789 A51 1.91623 0.00000 0.00000 -0.00008 -0.00008 1.91615 A52 1.92089 0.00000 0.00000 0.00003 0.00003 1.92092 A53 1.05461 0.00000 0.00000 0.00094 0.00094 1.05556 A54 1.82316 0.00000 0.00000 0.00085 0.00085 1.82401 A55 1.82338 0.00000 0.00000 0.00047 0.00047 1.82385 D1 -1.13893 -0.00001 0.00000 0.00019 0.00019 -1.13874 D2 -2.99675 0.00000 0.00000 0.00045 0.00045 -2.99630 D3 0.60188 0.00000 0.00000 -0.00100 -0.00100 0.60087 D4 1.75945 0.00000 0.00000 0.00062 0.00062 1.76007 D5 -0.09837 0.00001 0.00000 0.00088 0.00088 -0.09749 D6 -2.78293 0.00000 0.00000 -0.00057 -0.00057 -2.78350 D7 -0.00078 0.00001 0.00000 0.00076 0.00076 -0.00002 D8 2.89963 0.00000 0.00000 0.00041 0.00041 2.90004 D9 -2.90043 0.00000 0.00000 0.00034 0.00034 -2.90010 D10 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00004 D11 -1.25604 0.00000 0.00000 -0.00024 -0.00024 -1.25628 D12 0.98663 0.00000 0.00000 -0.00016 -0.00016 0.98647 D13 3.02097 0.00000 0.00000 -0.00024 -0.00024 3.02073 D14 0.87128 0.00000 0.00000 -0.00030 -0.00030 0.87098 D15 3.11395 0.00000 0.00000 -0.00022 -0.00022 3.11373 D16 -1.13490 0.00000 0.00000 -0.00030 -0.00030 -1.13520 D17 2.90798 0.00000 0.00000 -0.00033 -0.00033 2.90764 D18 -1.13254 -0.00001 0.00000 -0.00026 -0.00026 -1.13279 D19 0.90180 0.00000 0.00000 -0.00034 -0.00034 0.90146 D20 -0.57043 0.00000 0.00000 0.00143 0.00143 -0.56900 D21 -2.75129 0.00000 0.00000 0.00150 0.00150 -2.74980 D22 1.53469 0.00000 0.00000 0.00152 0.00152 1.53621 D23 1.22196 0.00000 0.00000 0.00037 0.00037 1.22232 D24 -0.95891 0.00000 0.00000 0.00043 0.00043 -0.95848 D25 -2.95611 0.00000 0.00000 0.00046 0.00046 -2.95565 D26 3.01212 -0.00001 0.00000 0.00005 0.00005 3.01217 D27 0.83125 -0.00001 0.00000 0.00012 0.00012 0.83137 D28 -1.16594 0.00000 0.00000 0.00014 0.00014 -1.16580 D29 1.13873 -0.00001 0.00000 0.00015 0.00015 1.13888 D30 -1.76043 0.00000 0.00000 0.00051 0.00051 -1.75991 D31 2.99579 0.00000 0.00000 0.00056 0.00056 2.99635 D32 0.09663 0.00001 0.00000 0.00092 0.00092 0.09755 D33 -0.60015 0.00000 0.00000 -0.00082 -0.00082 -0.60098 D34 2.78387 0.00000 0.00000 -0.00046 -0.00046 2.78341 D35 -0.98642 0.00000 0.00000 -0.00012 -0.00012 -0.98654 D36 1.25631 0.00000 0.00000 -0.00011 -0.00011 1.25619 D37 -3.02070 0.00001 0.00000 -0.00011 -0.00011 -3.02081 D38 -3.11361 0.00000 0.00000 -0.00019 -0.00020 -3.11380 D39 -0.87088 0.00000 0.00000 -0.00019 -0.00019 -0.87107 D40 1.13530 0.00001 0.00000 -0.00019 -0.00019 1.13511 D41 1.13288 -0.00001 0.00000 -0.00017 -0.00017 1.13270 D42 -2.90758 0.00000 0.00000 -0.00017 -0.00017 -2.90775 D43 -0.90140 0.00000 0.00000 -0.00017 -0.00017 -0.90157 D44 2.74903 0.00000 0.00000 0.00123 0.00123 2.75026 D45 -1.53700 0.00000 0.00000 0.00126 0.00126 -1.53574 D46 0.56816 0.00000 0.00000 0.00126 0.00126 0.56942 D47 0.95856 0.00000 0.00000 0.00021 0.00021 0.95877 D48 2.95571 0.00000 0.00000 0.00025 0.00025 2.95596 D49 -1.22232 0.00000 0.00000 0.00025 0.00025 -1.22207 D50 -0.83094 -0.00001 0.00000 -0.00009 -0.00009 -0.83104 D51 1.16621 -0.00001 0.00000 -0.00006 -0.00006 1.16614 D52 -3.01182 -0.00001 0.00000 -0.00006 -0.00006 -3.01188 D53 -0.00004 0.00000 0.00000 0.00007 0.00007 0.00002 D54 -1.76423 -0.00001 0.00000 -0.00161 -0.00161 -1.76585 D55 2.00933 0.00001 0.00000 0.00040 0.00040 2.00972 D56 1.76724 -0.00001 0.00000 -0.00142 -0.00142 1.76582 D57 0.00305 -0.00002 0.00000 -0.00310 -0.00310 -0.00005 D58 -2.50658 0.00000 0.00000 -0.00109 -0.00109 -2.50767 D59 -2.01015 0.00001 0.00000 0.00044 0.00044 -2.00971 D60 2.50885 -0.00001 0.00000 -0.00124 -0.00124 2.50761 D61 -0.00078 0.00001 0.00000 0.00078 0.00078 -0.00001 D62 -1.91075 0.00000 0.00000 0.00075 0.00075 -1.91000 D63 2.69405 0.00000 0.00000 0.00174 0.00174 2.69579 D64 0.09885 -0.00001 0.00000 0.00005 0.00005 0.09890 D65 1.91068 0.00000 0.00000 -0.00063 -0.00063 1.91004 D66 -0.09760 -0.00001 0.00000 -0.00129 -0.00129 -0.09889 D67 -2.69622 0.00001 0.00000 0.00050 0.00050 -2.69573 D68 -1.77153 0.00000 0.00000 0.00042 0.00042 -1.77111 D69 2.49188 0.00000 0.00000 0.00051 0.00051 2.49239 D70 0.42006 0.00000 0.00000 0.00042 0.00042 0.42048 D71 0.00120 0.00000 0.00000 -0.00147 -0.00147 -0.00027 D72 2.16131 0.00000 0.00000 -0.00164 -0.00164 2.15967 D73 -2.08783 0.00000 0.00000 -0.00167 -0.00167 -2.08950 D74 -2.15891 0.00000 0.00000 -0.00140 -0.00140 -2.16031 D75 0.00120 0.00000 0.00000 -0.00157 -0.00157 -0.00037 D76 2.03525 0.00000 0.00000 -0.00160 -0.00160 2.03365 D77 2.09040 0.00000 0.00000 -0.00153 -0.00153 2.08887 D78 -2.03267 0.00000 0.00000 -0.00170 -0.00170 -2.03437 D79 0.00137 0.00000 0.00000 -0.00174 -0.00174 -0.00036 D80 -0.45463 0.00000 0.00000 0.00017 0.00017 -0.45445 D81 1.26715 0.00000 0.00000 0.00043 0.00043 1.26758 D82 1.76973 0.00000 0.00000 0.00178 0.00178 1.77151 D83 -0.42191 0.00000 0.00000 0.00190 0.00190 -0.42001 D84 -2.49385 0.00000 0.00000 0.00191 0.00191 -2.49194 D85 0.45545 0.00000 0.00000 -0.00119 -0.00119 0.45426 D86 -1.26596 0.00000 0.00000 -0.00209 -0.00209 -1.26805 D87 0.15703 0.00000 0.00000 0.00131 0.00131 0.15833 D88 -1.92865 0.00000 0.00000 0.00138 0.00138 -1.92726 D89 2.23962 0.00000 0.00000 0.00124 0.00124 2.24086 D90 -0.15750 0.00000 0.00000 -0.00084 -0.00084 -0.15834 D91 1.92804 0.00000 0.00000 -0.00079 -0.00079 1.92725 D92 -2.24001 0.00000 0.00000 -0.00086 -0.00086 -2.24087 D93 0.48297 0.00000 0.00000 -0.00065 -0.00065 0.48232 D94 1.57593 0.00001 0.00000 0.00054 0.00054 1.57647 D95 -1.57585 0.00000 0.00000 -0.00061 -0.00061 -1.57646 D96 -0.48289 0.00000 0.00000 0.00058 0.00058 -0.48231 D97 2.59499 0.00000 0.00000 -0.00047 -0.00047 2.59452 D98 -2.59523 0.00001 0.00000 0.00072 0.00072 -2.59451 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.003123 0.001800 NO RMS Displacement 0.000591 0.001200 YES Predicted change in Energy=-1.416460D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.118455 0.704118 -0.656746 2 6 0 1.176145 1.364540 0.116929 3 6 0 1.176050 -1.364516 0.115975 4 6 0 2.118400 -0.703636 -0.657250 5 6 0 -0.739839 0.694908 -0.998043 6 1 0 -0.459921 1.345201 -1.810003 7 6 0 -0.739775 -0.694313 -0.998490 8 1 0 -0.459830 -1.344026 -1.810903 9 1 0 1.073742 -2.444651 0.021558 10 1 0 1.073924 2.444746 0.023226 11 6 0 0.729365 -0.779514 1.440302 12 1 0 -0.253500 -1.184134 1.705790 13 1 0 1.418909 -1.142502 2.215107 14 6 0 0.729214 0.778664 1.440783 15 1 0 -0.253818 1.182948 1.706159 16 1 0 1.418403 1.141318 2.216058 17 8 0 -1.823095 -1.147926 -0.249611 18 8 0 -1.823213 1.147914 -0.248876 19 6 0 -2.431445 -0.000230 0.334937 20 1 0 -2.263833 -0.000572 1.420746 21 1 0 -3.508213 -0.000216 0.120069 22 1 0 2.684093 1.244880 -1.413070 23 1 0 2.683970 -1.243899 -1.413980 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386606 0.000000 3 C 2.400932 2.729056 0.000000 4 C 1.407755 2.400947 1.386601 0.000000 5 C 2.878613 2.315722 3.025375 3.200249 0.000000 6 H 2.896379 2.527875 3.705180 3.489171 1.077271 7 C 3.200293 3.025522 2.315511 2.878488 1.389221 8 H 3.489201 3.705304 2.527723 2.896253 2.212781 9 H 3.386188 3.811760 1.089070 2.140846 3.766363 10 H 2.140839 1.089071 3.811759 3.386191 2.719312 11 C 2.920333 2.558885 1.515122 2.516922 3.205933 12 H 3.843598 3.326275 2.145615 3.382417 3.328369 13 H 3.485242 3.278192 2.124765 2.988699 4.284927 14 C 2.516978 1.515120 2.558906 2.920410 2.848334 15 H 3.382348 2.145559 3.326076 3.843477 2.790539 16 H 2.989017 2.124820 3.278458 3.485649 3.897145 17 O 4.373973 3.929666 3.029098 3.987348 2.264869 18 O 3.987487 3.029338 3.929504 4.373936 1.392898 19 C 4.709685 3.863267 3.863062 4.709597 2.263092 20 H 4.900715 3.923891 3.923718 4.900646 2.942242 21 H 5.723541 4.879117 4.878899 5.723443 3.065496 22 H 1.088299 2.151539 3.379514 2.165176 3.492567 23 H 2.165175 3.379523 2.151542 1.088299 3.956570 6 7 8 9 10 6 H 0.000000 7 C 2.212801 0.000000 8 H 2.689227 1.077270 0.000000 9 H 4.479924 2.719012 2.630804 0.000000 10 H 2.631047 3.766576 4.480092 4.889397 0.000000 11 C 4.061193 2.848392 3.507590 2.214523 3.538739 12 H 4.336005 2.790971 3.526367 2.487391 4.214481 13 H 5.091186 3.897178 4.447362 2.574178 4.218021 14 C 3.507508 3.205876 4.061170 3.538737 2.214525 15 H 3.525932 3.327971 4.335638 4.214234 2.487428 16 H 4.447340 4.284926 5.091278 4.218269 2.574122 17 O 3.241719 1.392899 2.081965 3.185387 4.623251 18 O 2.081970 2.264853 3.241682 4.622987 3.185783 19 C 3.209028 2.263080 3.209001 4.284827 4.285170 20 H 3.937377 2.942233 3.937365 4.366996 4.367295 21 H 3.850637 3.065485 3.850599 5.194158 5.194535 22 H 3.170559 3.956667 4.092060 4.273643 2.468860 23 H 4.091983 3.492378 3.170339 2.468888 4.273630 11 12 13 14 15 11 C 0.000000 12 H 1.095549 0.000000 13 H 1.098888 1.748740 0.000000 14 C 1.558178 2.211003 2.183148 0.000000 15 H 2.211014 2.367082 2.909425 1.095546 0.000000 16 H 2.183155 2.909186 2.283820 1.098886 1.748728 17 O 3.083275 2.507694 4.072524 3.617107 3.423542 18 O 3.617175 3.423911 4.672105 3.083209 2.507268 19 C 3.437999 2.832721 4.434529 3.437926 2.832353 20 H 3.092954 2.350214 3.936699 3.092885 2.349966 21 H 4.506372 3.809111 5.474535 4.506298 3.808759 22 H 4.007600 4.925124 4.523709 3.490470 4.285410 23 H 3.490424 4.285472 3.844598 4.007681 4.924983 16 17 18 19 20 16 H 0.000000 17 O 4.671988 0.000000 18 O 4.072348 2.295840 0.000000 19 C 4.434307 1.424427 1.424437 0.000000 20 H 3.936406 2.073828 2.073838 1.098669 0.000000 21 H 5.474286 2.072082 2.072088 1.097997 1.800067 22 H 3.844901 5.233918 4.656238 5.547482 5.836405 23 H 4.524169 4.656028 5.233826 5.547333 5.836291 21 22 23 21 H 0.000000 22 H 6.499648 0.000000 23 H 6.499476 2.488779 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.109705 0.703728 -0.726716 2 6 0 1.194148 1.364537 0.078122 3 6 0 1.193910 -1.364520 0.078359 4 6 0 2.109576 -0.704027 -0.726605 5 6 0 -0.758503 0.694527 -0.971073 6 1 0 -0.506201 1.344452 -1.792324 7 6 0 -0.758510 -0.694694 -0.970918 8 1 0 -0.506248 -1.344775 -1.792057 9 1 0 1.088422 -2.444690 -0.012072 10 1 0 1.088857 2.444708 -0.012538 11 6 0 0.792327 -0.778919 1.416790 12 1 0 -0.181006 -1.183370 1.715568 13 1 0 1.507685 -1.141608 2.167972 14 6 0 0.792255 0.779259 1.416598 15 1 0 -0.181215 1.183712 1.714918 16 1 0 1.507303 1.142211 2.167946 17 8 0 -1.815881 -1.147923 -0.185605 18 8 0 -1.815882 1.147917 -0.185866 19 6 0 -2.404053 0.000060 0.418699 20 1 0 -2.199787 0.000179 1.498212 21 1 0 -3.487476 0.000040 0.240398 22 1 0 2.649443 1.244130 -1.501985 23 1 0 2.649189 -1.244649 -1.501809 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100593 1.0127513 0.9486919 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.5347371657 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 2\EXO product\reoptimising from B3lyp product\EXO Unfrozen TS optimised to ts B3LYP jjr115 ex 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000586 0.000030 0.000135 Ang= 0.07 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.488668995 A.U. after 8 cycles NFock= 8 Conv=0.45D-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 -0.000004040 0.000001866 0.000005004 2 6 0.000003134 -0.000003995 -0.000001472 3 6 -0.000004697 -0.000000529 0.000000940 4 6 0.000004079 0.000000536 -0.000001717 5 6 -0.000002466 0.000001472 -0.000002290 6 1 0.000001464 -0.000000680 0.000000927 7 6 0.000008766 -0.000002943 0.000000815 8 1 0.000000568 -0.000000691 -0.000000769 9 1 0.000001467 -0.000000166 -0.000001216 10 1 -0.000001395 -0.000000331 -0.000001618 11 6 0.000000448 0.000000036 0.000004011 12 1 0.000000859 -0.000000958 -0.000002317 13 1 -0.000001451 -0.000000282 0.000001285 14 6 -0.000000332 0.000001204 -0.000001329 15 1 -0.000000175 0.000000810 0.000002596 16 1 0.000001350 0.000000491 -0.000000294 17 8 -0.000002149 -0.000002673 -0.000002263 18 8 -0.000000823 0.000004022 0.000001826 19 6 -0.000003342 0.000001390 0.000000398 20 1 -0.000000288 0.000000542 -0.000001435 21 1 0.000000332 0.000000606 -0.000000166 22 1 -0.000000768 -0.000000061 -0.000000684 23 1 -0.000000542 0.000000333 -0.000000233 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008766 RMS 0.000002166 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004803 RMS 0.000000897 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 --- -0.03855 0.00093 0.00100 0.00219 0.00473 Eigenvalues --- 0.00513 0.01369 0.01411 0.01473 0.01492 Eigenvalues --- 0.01786 0.01985 0.02298 0.02350 0.02522 Eigenvalues --- 0.02898 0.03113 0.03308 0.03331 0.03729 Eigenvalues --- 0.04109 0.04285 0.04725 0.04988 0.05274 Eigenvalues --- 0.05289 0.05447 0.05453 0.06141 0.06463 Eigenvalues --- 0.08226 0.08330 0.08880 0.09352 0.11186 Eigenvalues --- 0.11771 0.12153 0.12716 0.15481 0.16209 Eigenvalues --- 0.16907 0.18917 0.23064 0.23908 0.25522 Eigenvalues --- 0.26020 0.27572 0.28224 0.29804 0.30385 Eigenvalues --- 0.30981 0.32068 0.33296 0.33999 0.35164 Eigenvalues --- 0.35185 0.36041 0.36145 0.38805 0.38924 Eigenvalues --- 0.40722 0.40985 0.43198 Eigenvectors required to have negative eigenvalues: R4 R8 D60 D58 D63 1 0.56547 0.56482 0.17107 -0.17098 0.14933 D67 R13 D56 D54 D3 1 -0.14933 -0.13085 -0.11601 0.11594 -0.10673 RFO step: Lambda0=6.086108700D-11 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00010103 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62031 0.00000 0.00000 -0.00001 -0.00001 2.62029 R2 2.66027 0.00000 0.00000 0.00000 0.00000 2.66027 R3 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R4 4.37608 0.00000 0.00000 -0.00018 -0.00018 4.37590 R5 2.05805 0.00000 0.00000 0.00000 0.00000 2.05804 R6 2.86316 0.00000 0.00000 0.00000 0.00000 2.86317 R7 2.62030 0.00000 0.00000 0.00000 0.00000 2.62030 R8 4.37568 0.00000 0.00000 0.00020 0.00020 4.37589 R9 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R10 2.86317 0.00000 0.00000 0.00000 0.00000 2.86316 R11 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R12 2.03575 0.00000 0.00000 0.00000 0.00000 2.03574 R13 2.62525 0.00000 0.00000 0.00000 0.00000 2.62525 R14 2.63220 0.00000 0.00000 0.00001 0.00001 2.63221 R15 2.03574 0.00000 0.00000 0.00000 0.00000 2.03575 R16 2.63220 0.00000 0.00000 0.00000 0.00000 2.63220 R17 2.07029 0.00000 0.00000 0.00000 0.00000 2.07028 R18 2.07660 0.00000 0.00000 0.00000 0.00000 2.07660 R19 2.94453 0.00000 0.00000 0.00001 0.00001 2.94454 R20 4.44126 0.00000 0.00000 -0.00016 -0.00016 4.44110 R21 2.07028 0.00000 0.00000 0.00000 0.00000 2.07029 R22 2.07659 0.00000 0.00000 0.00000 0.00000 2.07660 R23 4.44079 0.00000 0.00000 0.00047 0.00047 4.44126 R24 2.69178 0.00000 0.00000 0.00002 0.00002 2.69180 R25 2.69180 0.00000 0.00000 0.00000 0.00000 2.69179 R26 2.07618 0.00000 0.00000 0.00000 0.00000 2.07618 R27 2.07491 0.00000 0.00000 0.00000 0.00000 2.07491 A1 2.06742 0.00000 0.00000 -0.00001 -0.00001 2.06741 A2 2.09938 0.00000 0.00000 0.00000 0.00000 2.09938 A3 2.09054 0.00000 0.00000 -0.00001 -0.00001 2.09053 A4 1.72733 0.00000 0.00000 0.00002 0.00002 1.72735 A5 2.08081 0.00000 0.00000 0.00001 0.00001 2.08082 A6 2.09881 0.00000 0.00000 -0.00004 -0.00004 2.09877 A7 1.73932 0.00000 0.00000 -0.00008 -0.00008 1.73925 A8 1.63566 0.00000 0.00000 0.00012 0.00012 1.63578 A9 2.01643 0.00000 0.00000 0.00000 0.00000 2.01643 A10 1.72739 0.00000 0.00000 -0.00005 -0.00005 1.72734 A11 2.08083 0.00000 0.00000 -0.00002 -0.00002 2.08081 A12 2.09873 0.00000 0.00000 0.00005 0.00005 2.09878 A13 1.73921 0.00000 0.00000 0.00003 0.00003 1.73924 A14 1.63585 0.00000 0.00000 -0.00008 -0.00008 1.63577 A15 2.01642 0.00000 0.00000 0.00002 0.00002 2.01644 A16 2.06740 0.00000 0.00000 0.00001 0.00001 2.06741 A17 2.09054 0.00000 0.00000 0.00000 0.00000 2.09054 A18 2.09939 0.00000 0.00000 -0.00001 -0.00001 2.09938 A19 1.54415 0.00000 0.00000 0.00000 0.00000 1.54415 A20 1.86428 0.00000 0.00000 0.00002 0.00002 1.86429 A21 1.86556 0.00000 0.00000 -0.00001 -0.00001 1.86556 A22 2.21855 0.00000 0.00000 -0.00002 -0.00002 2.21853 A23 1.99453 0.00000 0.00000 0.00000 0.00000 1.99452 A24 1.90227 0.00000 0.00000 0.00002 0.00002 1.90228 A25 1.86432 0.00000 0.00000 -0.00002 -0.00002 1.86430 A26 1.54419 0.00000 0.00000 -0.00005 -0.00005 1.54414 A27 1.86551 0.00000 0.00000 0.00005 0.00005 1.86557 A28 2.21851 0.00000 0.00000 0.00002 0.00002 2.21854 A29 1.90229 0.00000 0.00000 -0.00001 -0.00001 1.90228 A30 1.99452 0.00000 0.00000 0.00000 0.00000 1.99452 A31 1.91103 0.00000 0.00000 -0.00004 -0.00004 1.91099 A32 1.87943 0.00000 0.00000 0.00005 0.00005 1.87948 A33 1.96753 0.00000 0.00000 -0.00002 -0.00002 1.96751 A34 1.84428 0.00000 0.00000 -0.00001 -0.00001 1.84427 A35 1.94891 0.00000 0.00000 0.00001 0.00001 1.94893 A36 1.90728 0.00000 0.00000 0.00001 0.00001 1.90728 A37 2.15558 0.00000 0.00000 0.00015 0.00015 2.15572 A38 1.96751 0.00000 0.00000 0.00001 0.00001 1.96752 A39 1.91096 0.00000 0.00000 0.00004 0.00004 1.91100 A40 1.87951 0.00000 0.00000 -0.00005 -0.00005 1.87945 A41 1.94893 0.00000 0.00000 -0.00001 -0.00001 1.94892 A42 1.90729 0.00000 0.00000 -0.00001 -0.00001 1.90728 A43 1.84427 0.00000 0.00000 0.00001 0.00001 1.84428 A44 2.15582 0.00000 0.00000 -0.00016 -0.00016 2.15566 A45 1.86545 0.00000 0.00000 0.00000 0.00000 1.86545 A46 1.86545 0.00000 0.00000 -0.00001 -0.00001 1.86544 A47 1.87432 0.00000 0.00000 0.00000 0.00000 1.87432 A48 1.91789 0.00000 0.00000 0.00000 0.00000 1.91789 A49 1.91615 0.00000 0.00000 0.00000 0.00000 1.91615 A50 1.91789 0.00000 0.00000 -0.00001 -0.00001 1.91788 A51 1.91615 0.00000 0.00000 0.00001 0.00001 1.91615 A52 1.92092 0.00000 0.00000 0.00000 0.00000 1.92092 A53 1.05556 0.00000 0.00000 -0.00003 -0.00003 1.05552 A54 1.82401 0.00000 0.00000 -0.00006 -0.00006 1.82395 A55 1.82385 0.00000 0.00000 0.00011 0.00011 1.82396 D1 -1.13874 0.00000 0.00000 -0.00008 -0.00008 -1.13882 D2 -2.99630 0.00000 0.00000 0.00000 0.00000 -2.99630 D3 0.60087 0.00000 0.00000 0.00006 0.00006 0.60094 D4 1.76007 0.00000 0.00000 -0.00013 -0.00013 1.75994 D5 -0.09749 0.00000 0.00000 -0.00005 -0.00005 -0.09754 D6 -2.78350 0.00000 0.00000 0.00001 0.00001 -2.78348 D7 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D8 2.90004 0.00000 0.00000 -0.00002 -0.00002 2.90002 D9 -2.90010 0.00000 0.00000 0.00006 0.00006 -2.90003 D10 -0.00004 0.00000 0.00000 0.00003 0.00003 0.00000 D11 -1.25628 0.00000 0.00000 0.00005 0.00005 -1.25623 D12 0.98647 0.00000 0.00000 0.00004 0.00004 0.98651 D13 3.02073 0.00000 0.00000 0.00006 0.00006 3.02079 D14 0.87098 0.00000 0.00000 0.00005 0.00005 0.87103 D15 3.11373 0.00000 0.00000 0.00003 0.00003 3.11376 D16 -1.13520 0.00000 0.00000 0.00005 0.00005 -1.13515 D17 2.90764 0.00000 0.00000 0.00007 0.00007 2.90771 D18 -1.13279 0.00000 0.00000 0.00005 0.00005 -1.13275 D19 0.90146 0.00000 0.00000 0.00007 0.00007 0.90154 D20 -0.56900 0.00000 0.00000 -0.00024 -0.00024 -0.56924 D21 -2.74980 0.00000 0.00000 -0.00027 -0.00027 -2.75007 D22 1.53621 0.00000 0.00000 -0.00028 -0.00028 1.53594 D23 1.22232 0.00000 0.00000 -0.00016 -0.00016 1.22217 D24 -0.95848 0.00000 0.00000 -0.00019 -0.00019 -0.95866 D25 -2.95565 0.00000 0.00000 -0.00019 -0.00019 -2.95584 D26 3.01217 0.00000 0.00000 -0.00018 -0.00018 3.01199 D27 0.83137 0.00000 0.00000 -0.00021 -0.00021 0.83116 D28 -1.16580 0.00000 0.00000 -0.00022 -0.00022 -1.16602 D29 1.13888 0.00000 0.00000 -0.00005 -0.00005 1.13883 D30 -1.75991 0.00000 0.00000 -0.00002 -0.00002 -1.75994 D31 2.99635 0.00000 0.00000 -0.00005 -0.00005 2.99630 D32 0.09755 0.00000 0.00000 -0.00002 -0.00002 0.09753 D33 -0.60098 0.00000 0.00000 0.00006 0.00006 -0.60092 D34 2.78341 0.00000 0.00000 0.00009 0.00009 2.78350 D35 -0.98654 0.00000 0.00000 0.00002 0.00002 -0.98652 D36 1.25619 0.00000 0.00000 0.00002 0.00002 1.25622 D37 -3.02081 0.00000 0.00000 0.00001 0.00001 -3.02080 D38 -3.11380 0.00000 0.00000 0.00005 0.00005 -3.11376 D39 -0.87107 0.00000 0.00000 0.00005 0.00005 -0.87102 D40 1.13511 0.00000 0.00000 0.00004 0.00004 1.13515 D41 1.13270 0.00000 0.00000 0.00004 0.00004 1.13274 D42 -2.90775 0.00000 0.00000 0.00004 0.00004 -2.90771 D43 -0.90157 0.00000 0.00000 0.00004 0.00004 -0.90154 D44 2.75026 0.00000 0.00000 -0.00026 -0.00026 2.75000 D45 -1.53574 0.00000 0.00000 -0.00027 -0.00027 -1.53601 D46 0.56942 0.00000 0.00000 -0.00024 -0.00024 0.56918 D47 0.95877 0.00000 0.00000 -0.00017 -0.00017 0.95861 D48 2.95596 0.00000 0.00000 -0.00017 -0.00017 2.95578 D49 -1.22207 0.00000 0.00000 -0.00014 -0.00014 -1.22221 D50 -0.83104 0.00000 0.00000 -0.00017 -0.00017 -0.83121 D51 1.16614 0.00000 0.00000 -0.00017 -0.00017 1.16597 D52 -3.01188 0.00000 0.00000 -0.00014 -0.00014 -3.01202 D53 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D54 -1.76585 0.00000 0.00000 0.00006 0.00006 -1.76579 D55 2.00972 0.00000 0.00000 0.00004 0.00004 2.00976 D56 1.76582 0.00000 0.00000 -0.00001 -0.00001 1.76580 D57 -0.00005 0.00000 0.00000 0.00006 0.00006 0.00001 D58 -2.50767 0.00000 0.00000 0.00003 0.00003 -2.50763 D59 -2.00971 0.00000 0.00000 -0.00002 -0.00002 -2.00973 D60 2.50761 0.00000 0.00000 0.00005 0.00005 2.50766 D61 -0.00001 0.00000 0.00000 0.00003 0.00003 0.00002 D62 -1.91000 0.00000 0.00000 -0.00003 -0.00003 -1.91003 D63 2.69579 0.00000 0.00000 -0.00002 -0.00002 2.69576 D64 0.09890 0.00000 0.00000 -0.00001 -0.00001 0.09889 D65 1.91004 0.00000 0.00000 -0.00003 -0.00003 1.91001 D66 -0.09889 0.00000 0.00000 -0.00003 -0.00003 -0.09892 D67 -2.69573 0.00000 0.00000 -0.00006 -0.00006 -2.69579 D68 -1.77111 0.00000 0.00000 -0.00016 -0.00016 -1.77127 D69 2.49239 0.00000 0.00000 -0.00019 -0.00019 2.49220 D70 0.42048 0.00000 0.00000 -0.00020 -0.00020 0.42028 D71 -0.00027 0.00000 0.00000 0.00030 0.00030 0.00003 D72 2.15967 0.00000 0.00000 0.00037 0.00037 2.16004 D73 -2.08950 0.00000 0.00000 0.00037 0.00037 -2.08913 D74 -2.16031 0.00000 0.00000 0.00036 0.00036 -2.15995 D75 -0.00037 0.00000 0.00000 0.00042 0.00042 0.00006 D76 2.03365 0.00000 0.00000 0.00042 0.00042 2.03407 D77 2.08887 0.00000 0.00000 0.00036 0.00036 2.08923 D78 -2.03437 0.00000 0.00000 0.00042 0.00042 -2.03395 D79 -0.00036 0.00000 0.00000 0.00042 0.00042 0.00006 D80 -0.45445 0.00000 0.00000 0.00005 0.00005 -0.45440 D81 1.26758 0.00000 0.00000 0.00020 0.00020 1.26779 D82 1.77151 0.00000 0.00000 -0.00028 -0.00028 1.77123 D83 -0.42001 0.00000 0.00000 -0.00032 -0.00032 -0.42033 D84 -2.49194 0.00000 0.00000 -0.00031 -0.00031 -2.49225 D85 0.45426 0.00000 0.00000 0.00017 0.00017 0.45443 D86 -1.26805 0.00000 0.00000 0.00030 0.00030 -1.26774 D87 0.15833 0.00000 0.00000 0.00003 0.00003 0.15836 D88 -1.92726 0.00000 0.00000 0.00003 0.00003 -1.92723 D89 2.24086 0.00000 0.00000 0.00003 0.00003 2.24089 D90 -0.15834 0.00000 0.00000 -0.00001 -0.00001 -0.15835 D91 1.92725 0.00000 0.00000 -0.00001 -0.00001 1.92724 D92 -2.24087 0.00000 0.00000 -0.00001 -0.00001 -2.24087 D93 0.48232 0.00000 0.00000 0.00002 0.00002 0.48233 D94 1.57647 0.00000 0.00000 -0.00001 -0.00001 1.57646 D95 -1.57646 0.00000 0.00000 0.00002 0.00002 -1.57644 D96 -0.48231 0.00000 0.00000 -0.00001 -0.00001 -0.48232 D97 2.59452 0.00000 0.00000 0.00002 0.00002 2.59453 D98 -2.59451 0.00000 0.00000 -0.00001 -0.00001 -2.59453 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000574 0.001800 YES RMS Displacement 0.000101 0.001200 YES Predicted change in Energy=-2.658968D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3866 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4078 -DE/DX = 0.0 ! ! R3 R(1,22) 1.0883 -DE/DX = 0.0 ! ! R4 R(2,5) 2.3157 -DE/DX = 0.0 ! ! R5 R(2,10) 1.0891 -DE/DX = 0.0 ! ! R6 R(2,14) 1.5151 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3866 -DE/DX = 0.0 ! ! R8 R(3,7) 2.3155 -DE/DX = 0.0 ! ! R9 R(3,9) 1.0891 -DE/DX = 0.0 ! ! R10 R(3,11) 1.5151 -DE/DX = 0.0 ! ! R11 R(4,23) 1.0883 -DE/DX = 0.0 ! ! R12 R(5,6) 1.0773 -DE/DX = 0.0 ! ! R13 R(5,7) 1.3892 -DE/DX = 0.0 ! ! R14 R(5,18) 1.3929 -DE/DX = 0.0 ! ! R15 R(7,8) 1.0773 -DE/DX = 0.0 ! ! R16 R(7,17) 1.3929 -DE/DX = 0.0 ! ! R17 R(11,12) 1.0955 -DE/DX = 0.0 ! ! R18 R(11,13) 1.0989 -DE/DX = 0.0 ! ! R19 R(11,14) 1.5582 -DE/DX = 0.0 ! ! R20 R(12,20) 2.3502 -DE/DX = 0.0 ! ! R21 R(14,15) 1.0955 -DE/DX = 0.0 ! ! R22 R(14,16) 1.0989 -DE/DX = 0.0 ! ! R23 R(15,20) 2.35 -DE/DX = 0.0 ! ! R24 R(17,19) 1.4244 -DE/DX = 0.0 ! ! R25 R(18,19) 1.4244 -DE/DX = 0.0 ! ! R26 R(19,20) 1.0987 -DE/DX = 0.0 ! ! R27 R(19,21) 1.098 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.4544 -DE/DX = 0.0 ! ! A2 A(2,1,22) 120.2855 -DE/DX = 0.0 ! ! A3 A(4,1,22) 119.7792 -DE/DX = 0.0 ! ! A4 A(1,2,5) 98.9688 -DE/DX = 0.0 ! ! A5 A(1,2,10) 119.2216 -DE/DX = 0.0 ! ! A6 A(1,2,14) 120.2528 -DE/DX = 0.0 ! ! A7 A(5,2,10) 99.6558 -DE/DX = 0.0 ! ! A8 A(5,2,14) 93.7165 -DE/DX = 0.0 ! ! A9 A(10,2,14) 115.5329 -DE/DX = 0.0 ! ! A10 A(4,3,7) 98.9721 -DE/DX = 0.0 ! ! A11 A(4,3,9) 119.2228 -DE/DX = 0.0 ! ! A12 A(4,3,11) 120.2486 -DE/DX = 0.0 ! ! A13 A(7,3,9) 99.6491 -DE/DX = 0.0 ! ! A14 A(7,3,11) 93.7275 -DE/DX = 0.0 ! ! A15 A(9,3,11) 115.5325 -DE/DX = 0.0 ! ! A16 A(1,4,3) 118.4535 -DE/DX = 0.0 ! ! A17 A(1,4,23) 119.7791 -DE/DX = 0.0 ! ! A18 A(3,4,23) 120.2863 -DE/DX = 0.0 ! ! A19 A(2,5,6) 88.4733 -DE/DX = 0.0 ! ! A20 A(2,5,7) 106.8151 -DE/DX = 0.0 ! ! A21 A(2,5,18) 106.8889 -DE/DX = 0.0 ! ! A22 A(6,5,7) 127.1134 -DE/DX = 0.0 ! ! A23 A(6,5,18) 114.2779 -DE/DX = 0.0 ! ! A24 A(7,5,18) 108.9919 -DE/DX = 0.0 ! ! A25 A(3,7,5) 106.8175 -DE/DX = 0.0 ! ! A26 A(3,7,8) 88.4756 -DE/DX = 0.0 ! ! A27 A(3,7,17) 106.886 -DE/DX = 0.0 ! ! A28 A(5,7,8) 127.1113 -DE/DX = 0.0 ! ! A29 A(5,7,17) 108.993 -DE/DX = 0.0 ! ! A30 A(8,7,17) 114.2774 -DE/DX = 0.0 ! ! A31 A(3,11,12) 109.494 -DE/DX = 0.0 ! ! A32 A(3,11,13) 107.6833 -DE/DX = 0.0 ! ! A33 A(3,11,14) 112.7311 -DE/DX = 0.0 ! ! A34 A(12,11,13) 105.6695 -DE/DX = 0.0 ! ! A35 A(12,11,14) 111.6644 -DE/DX = 0.0 ! ! A36 A(13,11,14) 109.2789 -DE/DX = 0.0 ! ! A37 A(11,12,20) 123.5055 -DE/DX = 0.0 ! ! A38 A(2,14,11) 112.7299 -DE/DX = 0.0 ! ! A39 A(2,14,15) 109.49 -DE/DX = 0.0 ! ! A40 A(2,14,16) 107.6878 -DE/DX = 0.0 ! ! A41 A(11,14,15) 111.6655 -DE/DX = 0.0 ! ! A42 A(11,14,16) 109.2795 -DE/DX = 0.0 ! ! A43 A(15,14,16) 105.6688 -DE/DX = 0.0 ! ! A44 A(14,15,20) 123.5195 -DE/DX = 0.0 ! ! A45 A(7,17,19) 106.8821 -DE/DX = 0.0 ! ! A46 A(5,18,19) 106.8825 -DE/DX = 0.0 ! ! A47 A(17,19,18) 107.3905 -DE/DX = 0.0 ! ! A48 A(17,19,20) 109.8869 -DE/DX = 0.0 ! ! A49 A(17,19,21) 109.7874 -DE/DX = 0.0 ! ! A50 A(18,19,20) 109.887 -DE/DX = 0.0 ! ! A51 A(18,19,21) 109.7872 -DE/DX = 0.0 ! ! A52 A(20,19,21) 110.0604 -DE/DX = 0.0 ! ! A53 A(12,20,15) 60.4789 -DE/DX = 0.0 ! ! A54 A(12,20,19) 104.5082 -DE/DX = 0.0 ! ! A55 A(15,20,19) 104.4991 -DE/DX = 0.0 ! ! D1 D(4,1,2,5) -65.2451 -DE/DX = 0.0 ! ! D2 D(4,1,2,10) -171.6755 -DE/DX = 0.0 ! ! D3 D(4,1,2,14) 34.4276 -DE/DX = 0.0 ! ! D4 D(22,1,2,5) 100.8446 -DE/DX = 0.0 ! ! D5 D(22,1,2,10) -5.5857 -DE/DX = 0.0 ! ! D6 D(22,1,2,14) -159.4826 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) -0.0011 -DE/DX = 0.0 ! ! D8 D(2,1,4,23) 166.1601 -DE/DX = 0.0 ! ! D9 D(22,1,4,3) -166.1632 -DE/DX = 0.0 ! ! D10 D(22,1,4,23) -0.002 -DE/DX = 0.0 ! ! D11 D(1,2,5,6) -71.9795 -DE/DX = 0.0 ! ! D12 D(1,2,5,7) 56.5205 -DE/DX = 0.0 ! ! D13 D(1,2,5,18) 173.0749 -DE/DX = 0.0 ! ! D14 D(10,2,5,6) 49.9035 -DE/DX = 0.0 ! ! D15 D(10,2,5,7) 178.4035 -DE/DX = 0.0 ! ! D16 D(10,2,5,18) -65.0421 -DE/DX = 0.0 ! ! D17 D(14,2,5,6) 166.5956 -DE/DX = 0.0 ! ! D18 D(14,2,5,7) -64.9043 -DE/DX = 0.0 ! ! D19 D(14,2,5,18) 51.6501 -DE/DX = 0.0 ! ! D20 D(1,2,14,11) -32.6012 -DE/DX = 0.0 ! ! D21 D(1,2,14,15) -157.5517 -DE/DX = 0.0 ! ! D22 D(1,2,14,16) 88.0186 -DE/DX = 0.0 ! ! D23 D(5,2,14,11) 70.034 -DE/DX = 0.0 ! ! D24 D(5,2,14,15) -54.9166 -DE/DX = 0.0 ! ! D25 D(5,2,14,16) -169.3463 -DE/DX = 0.0 ! ! D26 D(10,2,14,11) 172.5846 -DE/DX = 0.0 ! ! D27 D(10,2,14,15) 47.6341 -DE/DX = 0.0 ! ! D28 D(10,2,14,16) -66.7956 -DE/DX = 0.0 ! ! D29 D(7,3,4,1) 65.2532 -DE/DX = 0.0 ! ! D30 D(7,3,4,23) -100.8356 -DE/DX = 0.0 ! ! D31 D(9,3,4,1) 171.6781 -DE/DX = 0.0 ! ! D32 D(9,3,4,23) 5.5893 -DE/DX = 0.0 ! ! D33 D(11,3,4,1) -34.4335 -DE/DX = 0.0 ! ! D34 D(11,3,4,23) 159.4777 -DE/DX = 0.0 ! ! D35 D(4,3,7,5) -56.5245 -DE/DX = 0.0 ! ! D36 D(4,3,7,8) 71.9746 -DE/DX = 0.0 ! ! D37 D(4,3,7,17) -173.0799 -DE/DX = 0.0 ! ! D38 D(9,3,7,5) -178.4078 -DE/DX = 0.0 ! ! D39 D(9,3,7,8) -49.9087 -DE/DX = 0.0 ! ! D40 D(9,3,7,17) 65.0368 -DE/DX = 0.0 ! ! D41 D(11,3,7,5) 64.899 -DE/DX = 0.0 ! ! D42 D(11,3,7,8) -166.6018 -DE/DX = 0.0 ! ! D43 D(11,3,7,17) -51.6564 -DE/DX = 0.0 ! ! D44 D(4,3,11,12) 157.5786 -DE/DX = 0.0 ! ! D45 D(4,3,11,13) -87.9913 -DE/DX = 0.0 ! ! D46 D(4,3,11,14) 32.6254 -DE/DX = 0.0 ! ! D47 D(7,3,11,12) 54.9336 -DE/DX = 0.0 ! ! D48 D(7,3,11,13) 169.3638 -DE/DX = 0.0 ! ! D49 D(7,3,11,14) -70.0195 -DE/DX = 0.0 ! ! D50 D(9,3,11,12) -47.615 -DE/DX = 0.0 ! ! D51 D(9,3,11,13) 66.8152 -DE/DX = 0.0 ! ! D52 D(9,3,11,14) -172.5681 -DE/DX = 0.0 ! ! D53 D(2,5,7,3) 0.0012 -DE/DX = 0.0 ! ! D54 D(2,5,7,8) -101.1755 -DE/DX = 0.0 ! ! D55 D(2,5,7,17) 115.1486 -DE/DX = 0.0 ! ! D56 D(6,5,7,3) 101.1738 -DE/DX = 0.0 ! ! D57 D(6,5,7,8) -0.0028 -DE/DX = 0.0 ! ! D58 D(6,5,7,17) -143.6787 -DE/DX = 0.0 ! ! D59 D(18,5,7,3) -115.1479 -DE/DX = 0.0 ! ! D60 D(18,5,7,8) 143.6755 -DE/DX = 0.0 ! ! D61 D(18,5,7,17) -0.0004 -DE/DX = 0.0 ! ! D62 D(2,5,18,19) -109.4349 -DE/DX = 0.0 ! ! D63 D(6,5,18,19) 154.4572 -DE/DX = 0.0 ! ! D64 D(7,5,18,19) 5.6665 -DE/DX = 0.0 ! ! D65 D(3,7,17,19) 109.4374 -DE/DX = 0.0 ! ! D66 D(5,7,17,19) -5.6658 -DE/DX = 0.0 ! ! D67 D(8,7,17,19) -154.4538 -DE/DX = 0.0 ! ! D68 D(3,11,12,20) -101.477 -DE/DX = 0.0 ! ! D69 D(13,11,12,20) 142.8034 -DE/DX = 0.0 ! ! D70 D(14,11,12,20) 24.0918 -DE/DX = 0.0 ! ! D71 D(3,11,14,2) -0.0154 -DE/DX = 0.0 ! ! D72 D(3,11,14,15) 123.7401 -DE/DX = 0.0 ! ! D73 D(3,11,14,16) -119.7196 -DE/DX = 0.0 ! ! D74 D(12,11,14,2) -123.7765 -DE/DX = 0.0 ! ! D75 D(12,11,14,15) -0.0209 -DE/DX = 0.0 ! ! D76 D(12,11,14,16) 116.5194 -DE/DX = 0.0 ! ! D77 D(13,11,14,2) 119.6834 -DE/DX = 0.0 ! ! D78 D(13,11,14,15) -116.5611 -DE/DX = 0.0 ! ! D79 D(13,11,14,16) -0.0208 -DE/DX = 0.0 ! ! D80 D(11,12,20,15) -26.0383 -DE/DX = 0.0 ! ! D81 D(11,12,20,19) 72.6271 -DE/DX = 0.0 ! ! D82 D(2,14,15,20) 101.5001 -DE/DX = 0.0 ! ! D83 D(11,14,15,20) -24.0648 -DE/DX = 0.0 ! ! D84 D(16,14,15,20) -142.7774 -DE/DX = 0.0 ! ! D85 D(14,15,20,12) 26.027 -DE/DX = 0.0 ! ! D86 D(14,15,20,19) -72.6538 -DE/DX = 0.0 ! ! D87 D(7,17,19,18) 9.0719 -DE/DX = 0.0 ! ! D88 D(7,17,19,20) -110.4239 -DE/DX = 0.0 ! ! D89 D(7,17,19,21) 128.3917 -DE/DX = 0.0 ! ! D90 D(5,18,19,17) -9.0722 -DE/DX = 0.0 ! ! D91 D(5,18,19,20) 110.4235 -DE/DX = 0.0 ! ! D92 D(5,18,19,21) -128.3921 -DE/DX = 0.0 ! ! D93 D(17,19,20,12) 27.6346 -DE/DX = 0.0 ! ! D94 D(17,19,20,15) 90.325 -DE/DX = 0.0 ! ! D95 D(18,19,20,12) -90.3248 -DE/DX = 0.0 ! ! D96 D(18,19,20,15) -27.6344 -DE/DX = 0.0 ! ! D97 D(21,19,20,12) 148.655 -DE/DX = 0.0 ! ! D98 D(21,19,20,15) -148.6546 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.118455 0.704118 -0.656746 2 6 0 1.176145 1.364540 0.116929 3 6 0 1.176050 -1.364516 0.115975 4 6 0 2.118400 -0.703636 -0.657250 5 6 0 -0.739839 0.694908 -0.998043 6 1 0 -0.459921 1.345201 -1.810003 7 6 0 -0.739775 -0.694313 -0.998490 8 1 0 -0.459830 -1.344026 -1.810903 9 1 0 1.073742 -2.444651 0.021558 10 1 0 1.073924 2.444746 0.023226 11 6 0 0.729365 -0.779514 1.440302 12 1 0 -0.253500 -1.184134 1.705790 13 1 0 1.418909 -1.142502 2.215107 14 6 0 0.729214 0.778664 1.440783 15 1 0 -0.253818 1.182948 1.706159 16 1 0 1.418403 1.141318 2.216058 17 8 0 -1.823095 -1.147926 -0.249611 18 8 0 -1.823213 1.147914 -0.248876 19 6 0 -2.431445 -0.000230 0.334937 20 1 0 -2.263833 -0.000572 1.420746 21 1 0 -3.508213 -0.000216 0.120069 22 1 0 2.684093 1.244880 -1.413070 23 1 0 2.683970 -1.243899 -1.413980 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386606 0.000000 3 C 2.400932 2.729056 0.000000 4 C 1.407755 2.400947 1.386601 0.000000 5 C 2.878613 2.315722 3.025375 3.200249 0.000000 6 H 2.896379 2.527875 3.705180 3.489171 1.077271 7 C 3.200293 3.025522 2.315511 2.878488 1.389221 8 H 3.489201 3.705304 2.527723 2.896253 2.212781 9 H 3.386188 3.811760 1.089070 2.140846 3.766363 10 H 2.140839 1.089071 3.811759 3.386191 2.719312 11 C 2.920333 2.558885 1.515122 2.516922 3.205933 12 H 3.843598 3.326275 2.145615 3.382417 3.328369 13 H 3.485242 3.278192 2.124765 2.988699 4.284927 14 C 2.516978 1.515120 2.558906 2.920410 2.848334 15 H 3.382348 2.145559 3.326076 3.843477 2.790539 16 H 2.989017 2.124820 3.278458 3.485649 3.897145 17 O 4.373973 3.929666 3.029098 3.987348 2.264869 18 O 3.987487 3.029338 3.929504 4.373936 1.392898 19 C 4.709685 3.863267 3.863062 4.709597 2.263092 20 H 4.900715 3.923891 3.923718 4.900646 2.942242 21 H 5.723541 4.879117 4.878899 5.723443 3.065496 22 H 1.088299 2.151539 3.379514 2.165176 3.492567 23 H 2.165175 3.379523 2.151542 1.088299 3.956570 6 7 8 9 10 6 H 0.000000 7 C 2.212801 0.000000 8 H 2.689227 1.077270 0.000000 9 H 4.479924 2.719012 2.630804 0.000000 10 H 2.631047 3.766576 4.480092 4.889397 0.000000 11 C 4.061193 2.848392 3.507590 2.214523 3.538739 12 H 4.336005 2.790971 3.526367 2.487391 4.214481 13 H 5.091186 3.897178 4.447362 2.574178 4.218021 14 C 3.507508 3.205876 4.061170 3.538737 2.214525 15 H 3.525932 3.327971 4.335638 4.214234 2.487428 16 H 4.447340 4.284926 5.091278 4.218269 2.574122 17 O 3.241719 1.392899 2.081965 3.185387 4.623251 18 O 2.081970 2.264853 3.241682 4.622987 3.185783 19 C 3.209028 2.263080 3.209001 4.284827 4.285170 20 H 3.937377 2.942233 3.937365 4.366996 4.367295 21 H 3.850637 3.065485 3.850599 5.194158 5.194535 22 H 3.170559 3.956667 4.092060 4.273643 2.468860 23 H 4.091983 3.492378 3.170339 2.468888 4.273630 11 12 13 14 15 11 C 0.000000 12 H 1.095549 0.000000 13 H 1.098888 1.748740 0.000000 14 C 1.558178 2.211003 2.183148 0.000000 15 H 2.211014 2.367082 2.909425 1.095546 0.000000 16 H 2.183155 2.909186 2.283820 1.098886 1.748728 17 O 3.083275 2.507694 4.072524 3.617107 3.423542 18 O 3.617175 3.423911 4.672105 3.083209 2.507268 19 C 3.437999 2.832721 4.434529 3.437926 2.832353 20 H 3.092954 2.350214 3.936699 3.092885 2.349966 21 H 4.506372 3.809111 5.474535 4.506298 3.808759 22 H 4.007600 4.925124 4.523709 3.490470 4.285410 23 H 3.490424 4.285472 3.844598 4.007681 4.924983 16 17 18 19 20 16 H 0.000000 17 O 4.671988 0.000000 18 O 4.072348 2.295840 0.000000 19 C 4.434307 1.424427 1.424437 0.000000 20 H 3.936406 2.073828 2.073838 1.098669 0.000000 21 H 5.474286 2.072082 2.072088 1.097997 1.800067 22 H 3.844901 5.233918 4.656238 5.547482 5.836405 23 H 4.524169 4.656028 5.233826 5.547333 5.836291 21 22 23 21 H 0.000000 22 H 6.499648 0.000000 23 H 6.499476 2.488779 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.109705 0.703728 -0.726716 2 6 0 1.194148 1.364537 0.078122 3 6 0 1.193910 -1.364520 0.078359 4 6 0 2.109576 -0.704027 -0.726605 5 6 0 -0.758503 0.694527 -0.971073 6 1 0 -0.506201 1.344452 -1.792324 7 6 0 -0.758510 -0.694694 -0.970918 8 1 0 -0.506248 -1.344775 -1.792057 9 1 0 1.088422 -2.444690 -0.012072 10 1 0 1.088857 2.444708 -0.012538 11 6 0 0.792327 -0.778919 1.416790 12 1 0 -0.181006 -1.183370 1.715568 13 1 0 1.507685 -1.141608 2.167972 14 6 0 0.792255 0.779259 1.416598 15 1 0 -0.181215 1.183712 1.714918 16 1 0 1.507303 1.142211 2.167946 17 8 0 -1.815881 -1.147923 -0.185605 18 8 0 -1.815882 1.147917 -0.185866 19 6 0 -2.404053 0.000060 0.418699 20 1 0 -2.199787 0.000179 1.498212 21 1 0 -3.487476 0.000040 0.240398 22 1 0 2.649443 1.244130 -1.501985 23 1 0 2.649189 -1.244649 -1.501809 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100593 1.0127513 0.9486919 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17684 -19.17683 -10.29230 -10.23860 -10.23802 Alpha occ. eigenvalues -- -10.18644 -10.18641 -10.18037 -10.18019 -10.16936 Alpha occ. eigenvalues -- -10.16886 -1.10717 -1.01320 -0.82908 -0.76591 Alpha occ. eigenvalues -- -0.73370 -0.72868 -0.64376 -0.61453 -0.60399 Alpha occ. eigenvalues -- -0.58468 -0.53237 -0.51154 -0.49418 -0.47020 Alpha occ. eigenvalues -- -0.44671 -0.44355 -0.44104 -0.40558 -0.39790 Alpha occ. eigenvalues -- -0.38964 -0.38415 -0.37329 -0.35526 -0.34882 Alpha occ. eigenvalues -- -0.32858 -0.31942 -0.31708 -0.28626 -0.19801 Alpha occ. eigenvalues -- -0.18560 Alpha virt. eigenvalues -- -0.00699 0.01019 0.08379 0.11233 0.11913 Alpha virt. eigenvalues -- 0.12247 0.12316 0.13517 0.14424 0.14526 Alpha virt. eigenvalues -- 0.16394 0.17144 0.17765 0.19270 0.19777 Alpha virt. eigenvalues -- 0.20300 0.22889 0.23612 0.24272 0.24911 Alpha virt. eigenvalues -- 0.30439 0.31362 0.32662 0.37013 0.43216 Alpha virt. eigenvalues -- 0.47398 0.47797 0.49140 0.50831 0.52317 Alpha virt. eigenvalues -- 0.54653 0.54787 0.54867 0.56891 0.57934 Alpha virt. eigenvalues -- 0.60743 0.61335 0.61823 0.63631 0.66309 Alpha virt. eigenvalues -- 0.67863 0.71283 0.72293 0.74094 0.75190 Alpha virt. eigenvalues -- 0.77536 0.79575 0.79877 0.81071 0.82847 Alpha virt. eigenvalues -- 0.84211 0.85443 0.86451 0.88061 0.88445 Alpha virt. eigenvalues -- 0.88520 0.88709 0.89806 0.91385 0.93717 Alpha virt. eigenvalues -- 0.94030 0.95124 1.00794 1.01439 1.02295 Alpha virt. eigenvalues -- 1.02725 1.09209 1.09921 1.11414 1.14921 Alpha virt. eigenvalues -- 1.15187 1.18946 1.20405 1.25127 1.26439 Alpha virt. eigenvalues -- 1.36726 1.37046 1.39833 1.42704 1.43216 Alpha virt. eigenvalues -- 1.43860 1.47574 1.49204 1.52643 1.58530 Alpha virt. eigenvalues -- 1.63999 1.66109 1.72044 1.72342 1.75845 Alpha virt. eigenvalues -- 1.77089 1.79419 1.86001 1.87778 1.88534 Alpha virt. eigenvalues -- 1.90842 1.93562 1.95825 1.97652 1.97838 Alpha virt. eigenvalues -- 1.98101 2.00054 2.01937 2.04161 2.08890 Alpha virt. eigenvalues -- 2.12024 2.14083 2.16019 2.23013 2.25488 Alpha virt. eigenvalues -- 2.26203 2.27991 2.29193 2.30961 2.31855 Alpha virt. eigenvalues -- 2.37117 2.40151 2.43436 2.44809 2.45144 Alpha virt. eigenvalues -- 2.48408 2.52225 2.54538 2.59890 2.62740 Alpha virt. eigenvalues -- 2.64518 2.67569 2.69296 2.69442 2.73616 Alpha virt. eigenvalues -- 2.76592 2.80390 2.86686 2.87995 2.94456 Alpha virt. eigenvalues -- 3.10576 3.13119 4.00622 4.10578 4.12767 Alpha virt. eigenvalues -- 4.25202 4.26809 4.36207 4.37018 4.44858 Alpha virt. eigenvalues -- 4.48935 4.64966 4.87452 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.906197 0.553435 -0.043944 0.509928 -0.016884 -0.004214 2 C 0.553435 4.999247 -0.022711 -0.043943 0.109650 -0.018621 3 C -0.043944 -0.022711 4.999289 0.553402 -0.006325 0.001041 4 C 0.509928 -0.043943 0.553402 4.906265 -0.022839 0.002107 5 C -0.016884 0.109650 -0.006325 -0.022839 4.923717 0.381031 6 H -0.004214 -0.018621 0.001041 0.002107 0.381031 0.540690 7 C -0.022830 -0.006325 0.109667 -0.016903 0.490222 -0.042178 8 H 0.002106 0.001041 -0.018631 -0.004215 -0.042178 -0.000192 9 H 0.007379 0.000137 0.361914 -0.042416 0.001100 -0.000034 10 H -0.042415 0.361913 0.000137 0.007379 -0.008900 -0.000379 11 C -0.031229 -0.033027 0.374473 -0.023518 -0.014423 0.000286 12 H 0.001073 0.001390 -0.033811 0.003494 0.000554 -0.000050 13 H 0.001689 0.002383 -0.039438 -0.005866 0.000341 0.000003 14 C -0.023519 0.374478 -0.033020 -0.031232 -0.004115 0.000460 15 H 0.003492 -0.033822 0.001387 0.001074 -0.010515 0.000523 16 H -0.005860 -0.039430 0.002385 0.001687 0.002064 -0.000059 17 O 0.000474 -0.000388 -0.010799 0.000580 -0.039176 0.002500 18 O 0.000580 -0.010793 -0.000389 0.000474 0.230651 -0.036732 19 C -0.000126 0.000260 0.000260 -0.000126 -0.058174 0.005649 20 H -0.000062 0.000715 0.000715 -0.000062 0.004888 -0.000394 21 H 0.000006 -0.000074 -0.000074 0.000006 0.003983 0.000081 22 H 0.367130 -0.052126 0.006077 -0.051752 0.000631 0.000298 23 H -0.051750 0.006077 -0.052128 0.367131 -0.000074 0.000020 7 8 9 10 11 12 1 C -0.022830 0.002106 0.007379 -0.042415 -0.031229 0.001073 2 C -0.006325 0.001041 0.000137 0.361913 -0.033027 0.001390 3 C 0.109667 -0.018631 0.361914 0.000137 0.374473 -0.033811 4 C -0.016903 -0.004215 -0.042416 0.007379 -0.023518 0.003494 5 C 0.490222 -0.042178 0.001100 -0.008900 -0.014423 0.000554 6 H -0.042178 -0.000192 -0.000034 -0.000379 0.000286 -0.000050 7 C 4.923714 0.381034 -0.008905 0.001099 -0.004126 -0.010500 8 H 0.381034 0.540699 -0.000381 -0.000034 0.000462 0.000522 9 H -0.008905 -0.000381 0.613631 -0.000004 -0.051199 -0.000667 10 H 0.001099 -0.000034 -0.000004 0.613634 0.005215 -0.000156 11 C -0.004126 0.000462 -0.051199 0.005215 5.060580 0.352751 12 H -0.010500 0.000522 -0.000667 -0.000156 0.352751 0.605941 13 H 0.002065 -0.000059 -0.000655 -0.000112 0.375820 -0.042566 14 C -0.014419 0.000286 0.005215 -0.051200 0.333679 -0.027677 15 H 0.000553 -0.000050 -0.000156 -0.000665 -0.027675 -0.012412 16 H 0.000341 0.000003 -0.000112 -0.000657 -0.034061 0.004404 17 O 0.230647 -0.036732 0.000524 -0.000011 -0.004492 0.013072 18 O -0.039178 0.002500 -0.000011 0.000523 0.000321 0.000123 19 C -0.058176 0.005649 -0.000038 -0.000038 -0.000448 -0.000291 20 H 0.004888 -0.000394 0.000009 0.000009 0.000521 -0.001802 21 H 0.003982 0.000081 0.000000 0.000000 0.000066 0.000259 22 H -0.000074 0.000020 -0.000145 -0.007995 -0.000156 0.000017 23 H 0.000631 0.000298 -0.007994 -0.000145 0.005698 -0.000199 13 14 15 16 17 18 1 C 0.001689 -0.023519 0.003492 -0.005860 0.000474 0.000580 2 C 0.002383 0.374478 -0.033822 -0.039430 -0.000388 -0.010793 3 C -0.039438 -0.033020 0.001387 0.002385 -0.010799 -0.000389 4 C -0.005866 -0.031232 0.001074 0.001687 0.000580 0.000474 5 C 0.000341 -0.004115 -0.010515 0.002064 -0.039176 0.230651 6 H 0.000003 0.000460 0.000523 -0.000059 0.002500 -0.036732 7 C 0.002065 -0.014419 0.000553 0.000341 0.230647 -0.039178 8 H -0.000059 0.000286 -0.000050 0.000003 -0.036732 0.002500 9 H -0.000655 0.005215 -0.000156 -0.000112 0.000524 -0.000011 10 H -0.000112 -0.051200 -0.000665 -0.000657 -0.000011 0.000523 11 C 0.375820 0.333679 -0.027675 -0.034061 -0.004492 0.000321 12 H -0.042566 -0.027677 -0.012412 0.004404 0.013072 0.000123 13 H 0.602092 -0.034060 0.004406 -0.012447 0.000029 -0.000028 14 C -0.034060 5.060601 0.352741 0.375818 0.000320 -0.004502 15 H 0.004406 0.352741 0.605954 -0.042571 0.000124 0.013086 16 H -0.012447 0.375818 -0.042571 0.602096 -0.000028 0.000029 17 O 0.000029 0.000320 0.000124 -0.000028 8.190573 -0.042486 18 O -0.000028 -0.004502 0.013086 0.000029 -0.042486 8.190558 19 C -0.000014 -0.000449 -0.000292 -0.000014 0.255656 0.255653 20 H 0.000088 0.000523 -0.001806 0.000088 -0.050949 -0.050948 21 H -0.000002 0.000065 0.000259 -0.000002 -0.035470 -0.035468 22 H -0.000001 0.005698 -0.000199 -0.000050 0.000001 -0.000014 23 H -0.000050 -0.000156 0.000017 -0.000001 -0.000014 0.000001 19 20 21 22 23 1 C -0.000126 -0.000062 0.000006 0.367130 -0.051750 2 C 0.000260 0.000715 -0.000074 -0.052126 0.006077 3 C 0.000260 0.000715 -0.000074 0.006077 -0.052128 4 C -0.000126 -0.000062 0.000006 -0.051752 0.367131 5 C -0.058174 0.004888 0.003983 0.000631 -0.000074 6 H 0.005649 -0.000394 0.000081 0.000298 0.000020 7 C -0.058176 0.004888 0.003982 -0.000074 0.000631 8 H 0.005649 -0.000394 0.000081 0.000020 0.000298 9 H -0.000038 0.000009 0.000000 -0.000145 -0.007994 10 H -0.000038 0.000009 0.000000 -0.007995 -0.000145 11 C -0.000448 0.000521 0.000066 -0.000156 0.005698 12 H -0.000291 -0.001802 0.000259 0.000017 -0.000199 13 H -0.000014 0.000088 -0.000002 -0.000001 -0.000050 14 C -0.000449 0.000523 0.000065 0.005698 -0.000156 15 H -0.000292 -0.001806 0.000259 -0.000199 0.000017 16 H -0.000014 0.000088 -0.000002 -0.000050 -0.000001 17 O 0.255656 -0.050949 -0.035470 0.000001 -0.000014 18 O 0.255653 -0.050948 -0.035468 -0.000014 0.000001 19 C 4.669070 0.360619 0.366228 0.000000 0.000000 20 H 0.360619 0.665552 -0.072752 0.000000 0.000000 21 H 0.366228 -0.072752 0.618288 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.624219 -0.007408 23 H 0.000000 0.000000 0.000000 -0.007408 0.624218 Mulliken charges: 1 1 C -0.110655 2 C -0.149465 3 C -0.149478 4 C -0.110652 5 C 0.074773 6 H 0.168164 7 C 0.074772 8 H 0.168165 9 H 0.122809 10 H 0.122802 11 C -0.285516 12 H 0.146531 13 H 0.146382 14 C -0.285535 15 H 0.146546 16 H 0.146375 17 O -0.473953 18 O -0.473951 19 C 0.199143 20 H 0.140552 21 H 0.150537 22 H 0.115828 23 H 0.115826 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005173 2 C -0.026663 3 C -0.026669 4 C 0.005174 5 C 0.242937 7 C 0.242937 11 C 0.007397 14 C 0.007386 17 O -0.473953 18 O -0.473951 19 C 0.490232 Electronic spatial extent (au): = 1462.8664 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2910 Y= -0.0001 Z= -0.2503 Tot= 0.3839 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0621 YY= -66.2573 ZZ= -61.0980 XY= 0.0001 XZ= -2.5925 YZ= 0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5896 YY= -1.7849 ZZ= 3.3745 XY= 0.0001 XZ= -2.5925 YZ= 0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -35.3307 YYY= -0.0014 ZZZ= -4.5902 XYY= 4.5858 XXY= 0.0013 XXZ= 2.3237 XZZ= -4.2927 YZZ= 0.0003 YYZ= -4.6298 XYZ= -0.0010 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.3319 YYYY= -454.0202 ZZZZ= -400.8115 XXXY= -0.0009 XXXZ= -25.2473 YYYX= 0.0022 YYYZ= 0.0012 ZZZX= 1.4230 ZZZY= -0.0020 XXYY= -270.3034 XXZZ= -230.4581 YYZZ= -137.0172 XXYZ= 0.0020 YYXZ= -2.4754 ZZXY= 0.0008 N-N= 6.505347371657D+02 E-N=-2.466037979792D+03 KE= 4.958567395973D+02 1|1| IMPERIAL COLLEGE-CHWS-286|FTS|RB3LYP|6-31G(d)|C9H12O2|JJR115|21-F eb-2018|0||# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connecti vity integral=grid=ultrafine||EXO Unfrozen TS optimised to ts B3LYP jj r115 ex 2||0,1|C,2.1184547017,0.7041184574,-0.6567463986|C,1.176145471 7,1.3645399746,0.1169290028|C,1.1760503875,-1.3645160132,0.1159749545| C,2.1183998529,-0.7036361309,-0.6572499008|C,-0.7398388793,0.694908004 1,-0.9980433323|H,-0.4599212927,1.3452011802,-1.8100025002|C,-0.739774 5733,-0.694312733,-0.9984904823|H,-0.4598299312,-1.3440260325,-1.81090 28583|H,1.073742189,-2.4446510024,0.0215577382|H,1.073923818,2.4447461 316,0.0232258719|C,0.7293653246,-0.7795137287,1.4403015448|H,-0.253500 2823,-1.1841343904,1.7057895839|H,1.4189089511,-1.1425015439,2.2151069 075|C,0.7292139839,0.7786639853,1.4407828892|H,-0.2538175286,1.1829475 955,1.7061589895|H,1.4184028018,1.1413179351,2.2160580918|O,-1.8230946 652,-1.1479256963,-0.2496113915|O,-1.823212519,1.147913969,-0.24887649 19|C,-2.4314452593,-0.0002300618,0.3349373177|H,-2.2638328734,-0.00057 23733,1.4207455039|H,-3.5082128084,-0.0002158308,0.1200689867|H,2.6840 930039,1.2448797134,-1.4130695407|H,2.6839701265,-1.2438994091,-1.4139 804859||Version=EM64W-G09RevD.01|State=1-A|HF=-500.488669|RMSD=4.509e- 009|RMSF=2.166e-006|Dipole=-0.1110873,0.0000139,-0.1023066|Quadrupole= -1.0472121,-1.3270206,2.3742327,0.0009286,-2.0478866,-0.0012428|PG=C01 [X(C9H12O2)]||@ Age does not diminish the extreme disappointment of having a scoop of ice cream fall from the cone. -- Jim Fiebig Job cpu time: 0 days 0 hours 16 minutes 45.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 21 19:20:49 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=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=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 2\EXO product\reoptimising from B3lyp product\EXO Unfrozen TS optimised to ts B3LYP jjr115 ex 2.chk" ------------------------------------------------- EXO Unfrozen TS optimised to ts B3LYP jjr115 ex 2 ------------------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.1184547017,0.7041184574,-0.6567463986 C,0,1.1761454717,1.3645399746,0.1169290028 C,0,1.1760503875,-1.3645160132,0.1159749545 C,0,2.1183998529,-0.7036361309,-0.6572499008 C,0,-0.7398388793,0.6949080041,-0.9980433323 H,0,-0.4599212927,1.3452011802,-1.8100025002 C,0,-0.7397745733,-0.694312733,-0.9984904823 H,0,-0.4598299312,-1.3440260325,-1.8109028583 H,0,1.073742189,-2.4446510024,0.0215577382 H,0,1.073923818,2.4447461316,0.0232258719 C,0,0.7293653246,-0.7795137287,1.4403015448 H,0,-0.2535002823,-1.1841343904,1.7057895839 H,0,1.4189089511,-1.1425015439,2.2151069075 C,0,0.7292139839,0.7786639853,1.4407828892 H,0,-0.2538175286,1.1829475955,1.7061589895 H,0,1.4184028018,1.1413179351,2.2160580918 O,0,-1.8230946652,-1.1479256963,-0.2496113915 O,0,-1.823212519,1.147913969,-0.2488764919 C,0,-2.4314452593,-0.0002300618,0.3349373177 H,0,-2.2638328734,-0.0005723733,1.4207455039 H,0,-3.5082128084,-0.0002158308,0.1200689867 H,0,2.6840930039,1.2448797134,-1.4130695407 H,0,2.6839701265,-1.2438994091,-1.4139804859 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3866 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4078 calculate D2E/DX2 analytically ! ! R3 R(1,22) 1.0883 calculate D2E/DX2 analytically ! ! R4 R(2,5) 2.3157 calculate D2E/DX2 analytically ! ! R5 R(2,10) 1.0891 calculate D2E/DX2 analytically ! ! R6 R(2,14) 1.5151 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3866 calculate D2E/DX2 analytically ! ! R8 R(3,7) 2.3155 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.0891 calculate D2E/DX2 analytically ! ! R10 R(3,11) 1.5151 calculate D2E/DX2 analytically ! ! R11 R(4,23) 1.0883 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.0773 calculate D2E/DX2 analytically ! ! R13 R(5,7) 1.3892 calculate D2E/DX2 analytically ! ! R14 R(5,18) 1.3929 calculate D2E/DX2 analytically ! ! R15 R(7,8) 1.0773 calculate D2E/DX2 analytically ! ! R16 R(7,17) 1.3929 calculate D2E/DX2 analytically ! ! R17 R(11,12) 1.0955 calculate D2E/DX2 analytically ! ! R18 R(11,13) 1.0989 calculate D2E/DX2 analytically ! ! R19 R(11,14) 1.5582 calculate D2E/DX2 analytically ! ! R20 R(12,20) 2.3502 calculate D2E/DX2 analytically ! ! R21 R(14,15) 1.0955 calculate D2E/DX2 analytically ! ! R22 R(14,16) 1.0989 calculate D2E/DX2 analytically ! ! R23 R(15,20) 2.35 calculate D2E/DX2 analytically ! ! R24 R(17,19) 1.4244 calculate D2E/DX2 analytically ! ! R25 R(18,19) 1.4244 calculate D2E/DX2 analytically ! ! R26 R(19,20) 1.0987 calculate D2E/DX2 analytically ! ! R27 R(19,21) 1.098 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.4544 calculate D2E/DX2 analytically ! ! A2 A(2,1,22) 120.2855 calculate D2E/DX2 analytically ! ! A3 A(4,1,22) 119.7792 calculate D2E/DX2 analytically ! ! A4 A(1,2,5) 98.9688 calculate D2E/DX2 analytically ! ! A5 A(1,2,10) 119.2216 calculate D2E/DX2 analytically ! ! A6 A(1,2,14) 120.2528 calculate D2E/DX2 analytically ! ! A7 A(5,2,10) 99.6558 calculate D2E/DX2 analytically ! ! A8 A(5,2,14) 93.7165 calculate D2E/DX2 analytically ! ! A9 A(10,2,14) 115.5329 calculate D2E/DX2 analytically ! ! A10 A(4,3,7) 98.9721 calculate D2E/DX2 analytically ! ! A11 A(4,3,9) 119.2228 calculate D2E/DX2 analytically ! ! A12 A(4,3,11) 120.2486 calculate D2E/DX2 analytically ! ! A13 A(7,3,9) 99.6491 calculate D2E/DX2 analytically ! ! A14 A(7,3,11) 93.7275 calculate D2E/DX2 analytically ! ! A15 A(9,3,11) 115.5325 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 118.4535 calculate D2E/DX2 analytically ! ! A17 A(1,4,23) 119.7791 calculate D2E/DX2 analytically ! ! A18 A(3,4,23) 120.2863 calculate D2E/DX2 analytically ! ! A19 A(2,5,6) 88.4733 calculate D2E/DX2 analytically ! ! A20 A(2,5,7) 106.8151 calculate D2E/DX2 analytically ! ! A21 A(2,5,18) 106.8889 calculate D2E/DX2 analytically ! ! A22 A(6,5,7) 127.1134 calculate D2E/DX2 analytically ! ! A23 A(6,5,18) 114.2779 calculate D2E/DX2 analytically ! ! A24 A(7,5,18) 108.9919 calculate D2E/DX2 analytically ! ! A25 A(3,7,5) 106.8175 calculate D2E/DX2 analytically ! ! A26 A(3,7,8) 88.4756 calculate D2E/DX2 analytically ! ! A27 A(3,7,17) 106.886 calculate D2E/DX2 analytically ! ! A28 A(5,7,8) 127.1113 calculate D2E/DX2 analytically ! ! A29 A(5,7,17) 108.993 calculate D2E/DX2 analytically ! ! A30 A(8,7,17) 114.2774 calculate D2E/DX2 analytically ! ! A31 A(3,11,12) 109.494 calculate D2E/DX2 analytically ! ! A32 A(3,11,13) 107.6833 calculate D2E/DX2 analytically ! ! A33 A(3,11,14) 112.7311 calculate D2E/DX2 analytically ! ! A34 A(12,11,13) 105.6695 calculate D2E/DX2 analytically ! ! A35 A(12,11,14) 111.6644 calculate D2E/DX2 analytically ! ! A36 A(13,11,14) 109.2789 calculate D2E/DX2 analytically ! ! A37 A(11,12,20) 123.5055 calculate D2E/DX2 analytically ! ! A38 A(2,14,11) 112.7299 calculate D2E/DX2 analytically ! ! A39 A(2,14,15) 109.49 calculate D2E/DX2 analytically ! ! A40 A(2,14,16) 107.6878 calculate D2E/DX2 analytically ! ! A41 A(11,14,15) 111.6655 calculate D2E/DX2 analytically ! ! A42 A(11,14,16) 109.2795 calculate D2E/DX2 analytically ! ! A43 A(15,14,16) 105.6688 calculate D2E/DX2 analytically ! ! A44 A(14,15,20) 123.5195 calculate D2E/DX2 analytically ! ! A45 A(7,17,19) 106.8821 calculate D2E/DX2 analytically ! ! A46 A(5,18,19) 106.8825 calculate D2E/DX2 analytically ! ! A47 A(17,19,18) 107.3905 calculate D2E/DX2 analytically ! ! A48 A(17,19,20) 109.8869 calculate D2E/DX2 analytically ! ! A49 A(17,19,21) 109.7874 calculate D2E/DX2 analytically ! ! A50 A(18,19,20) 109.887 calculate D2E/DX2 analytically ! ! A51 A(18,19,21) 109.7872 calculate D2E/DX2 analytically ! ! A52 A(20,19,21) 110.0604 calculate D2E/DX2 analytically ! ! A53 A(12,20,15) 60.4789 calculate D2E/DX2 analytically ! ! A54 A(12,20,19) 104.5082 calculate D2E/DX2 analytically ! ! A55 A(15,20,19) 104.4991 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,5) -65.2451 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,10) -171.6755 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,14) 34.4276 calculate D2E/DX2 analytically ! ! D4 D(22,1,2,5) 100.8446 calculate D2E/DX2 analytically ! ! D5 D(22,1,2,10) -5.5857 calculate D2E/DX2 analytically ! ! D6 D(22,1,2,14) -159.4826 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) -0.0011 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,23) 166.1601 calculate D2E/DX2 analytically ! ! D9 D(22,1,4,3) -166.1632 calculate D2E/DX2 analytically ! ! D10 D(22,1,4,23) -0.002 calculate D2E/DX2 analytically ! ! D11 D(1,2,5,6) -71.9795 calculate D2E/DX2 analytically ! ! D12 D(1,2,5,7) 56.5205 calculate D2E/DX2 analytically ! ! D13 D(1,2,5,18) 173.0749 calculate D2E/DX2 analytically ! ! D14 D(10,2,5,6) 49.9035 calculate D2E/DX2 analytically ! ! D15 D(10,2,5,7) 178.4035 calculate D2E/DX2 analytically ! ! D16 D(10,2,5,18) -65.0421 calculate D2E/DX2 analytically ! ! D17 D(14,2,5,6) 166.5956 calculate D2E/DX2 analytically ! ! D18 D(14,2,5,7) -64.9043 calculate D2E/DX2 analytically ! ! D19 D(14,2,5,18) 51.6501 calculate D2E/DX2 analytically ! ! D20 D(1,2,14,11) -32.6012 calculate D2E/DX2 analytically ! ! D21 D(1,2,14,15) -157.5517 calculate D2E/DX2 analytically ! ! D22 D(1,2,14,16) 88.0186 calculate D2E/DX2 analytically ! ! D23 D(5,2,14,11) 70.034 calculate D2E/DX2 analytically ! ! D24 D(5,2,14,15) -54.9166 calculate D2E/DX2 analytically ! ! D25 D(5,2,14,16) -169.3463 calculate D2E/DX2 analytically ! ! D26 D(10,2,14,11) 172.5846 calculate D2E/DX2 analytically ! ! D27 D(10,2,14,15) 47.6341 calculate D2E/DX2 analytically ! ! D28 D(10,2,14,16) -66.7956 calculate D2E/DX2 analytically ! ! D29 D(7,3,4,1) 65.2532 calculate D2E/DX2 analytically ! ! D30 D(7,3,4,23) -100.8356 calculate D2E/DX2 analytically ! ! D31 D(9,3,4,1) 171.6781 calculate D2E/DX2 analytically ! ! D32 D(9,3,4,23) 5.5893 calculate D2E/DX2 analytically ! ! D33 D(11,3,4,1) -34.4335 calculate D2E/DX2 analytically ! ! D34 D(11,3,4,23) 159.4777 calculate D2E/DX2 analytically ! ! D35 D(4,3,7,5) -56.5245 calculate D2E/DX2 analytically ! ! D36 D(4,3,7,8) 71.9746 calculate D2E/DX2 analytically ! ! D37 D(4,3,7,17) -173.0799 calculate D2E/DX2 analytically ! ! D38 D(9,3,7,5) -178.4078 calculate D2E/DX2 analytically ! ! D39 D(9,3,7,8) -49.9087 calculate D2E/DX2 analytically ! ! D40 D(9,3,7,17) 65.0368 calculate D2E/DX2 analytically ! ! D41 D(11,3,7,5) 64.899 calculate D2E/DX2 analytically ! ! D42 D(11,3,7,8) -166.6018 calculate D2E/DX2 analytically ! ! D43 D(11,3,7,17) -51.6564 calculate D2E/DX2 analytically ! ! D44 D(4,3,11,12) 157.5786 calculate D2E/DX2 analytically ! ! D45 D(4,3,11,13) -87.9913 calculate D2E/DX2 analytically ! ! D46 D(4,3,11,14) 32.6254 calculate D2E/DX2 analytically ! ! D47 D(7,3,11,12) 54.9336 calculate D2E/DX2 analytically ! ! D48 D(7,3,11,13) 169.3638 calculate D2E/DX2 analytically ! ! D49 D(7,3,11,14) -70.0195 calculate D2E/DX2 analytically ! ! D50 D(9,3,11,12) -47.615 calculate D2E/DX2 analytically ! ! D51 D(9,3,11,13) 66.8152 calculate D2E/DX2 analytically ! ! D52 D(9,3,11,14) -172.5681 calculate D2E/DX2 analytically ! ! D53 D(2,5,7,3) 0.0012 calculate D2E/DX2 analytically ! ! D54 D(2,5,7,8) -101.1755 calculate D2E/DX2 analytically ! ! D55 D(2,5,7,17) 115.1486 calculate D2E/DX2 analytically ! ! D56 D(6,5,7,3) 101.1738 calculate D2E/DX2 analytically ! ! D57 D(6,5,7,8) -0.0028 calculate D2E/DX2 analytically ! ! D58 D(6,5,7,17) -143.6787 calculate D2E/DX2 analytically ! ! D59 D(18,5,7,3) -115.1479 calculate D2E/DX2 analytically ! ! D60 D(18,5,7,8) 143.6755 calculate D2E/DX2 analytically ! ! D61 D(18,5,7,17) -0.0004 calculate D2E/DX2 analytically ! ! D62 D(2,5,18,19) -109.4349 calculate D2E/DX2 analytically ! ! D63 D(6,5,18,19) 154.4572 calculate D2E/DX2 analytically ! ! D64 D(7,5,18,19) 5.6665 calculate D2E/DX2 analytically ! ! D65 D(3,7,17,19) 109.4374 calculate D2E/DX2 analytically ! ! D66 D(5,7,17,19) -5.6658 calculate D2E/DX2 analytically ! ! D67 D(8,7,17,19) -154.4538 calculate D2E/DX2 analytically ! ! D68 D(3,11,12,20) -101.477 calculate D2E/DX2 analytically ! ! D69 D(13,11,12,20) 142.8034 calculate D2E/DX2 analytically ! ! D70 D(14,11,12,20) 24.0918 calculate D2E/DX2 analytically ! ! D71 D(3,11,14,2) -0.0154 calculate D2E/DX2 analytically ! ! D72 D(3,11,14,15) 123.7401 calculate D2E/DX2 analytically ! ! D73 D(3,11,14,16) -119.7196 calculate D2E/DX2 analytically ! ! D74 D(12,11,14,2) -123.7765 calculate D2E/DX2 analytically ! ! D75 D(12,11,14,15) -0.0209 calculate D2E/DX2 analytically ! ! D76 D(12,11,14,16) 116.5194 calculate D2E/DX2 analytically ! ! D77 D(13,11,14,2) 119.6834 calculate D2E/DX2 analytically ! ! D78 D(13,11,14,15) -116.5611 calculate D2E/DX2 analytically ! ! D79 D(13,11,14,16) -0.0208 calculate D2E/DX2 analytically ! ! D80 D(11,12,20,15) -26.0383 calculate D2E/DX2 analytically ! ! D81 D(11,12,20,19) 72.6271 calculate D2E/DX2 analytically ! ! D82 D(2,14,15,20) 101.5001 calculate D2E/DX2 analytically ! ! D83 D(11,14,15,20) -24.0648 calculate D2E/DX2 analytically ! ! D84 D(16,14,15,20) -142.7774 calculate D2E/DX2 analytically ! ! D85 D(14,15,20,12) 26.027 calculate D2E/DX2 analytically ! ! D86 D(14,15,20,19) -72.6538 calculate D2E/DX2 analytically ! ! D87 D(7,17,19,18) 9.0719 calculate D2E/DX2 analytically ! ! D88 D(7,17,19,20) -110.4239 calculate D2E/DX2 analytically ! ! D89 D(7,17,19,21) 128.3917 calculate D2E/DX2 analytically ! ! D90 D(5,18,19,17) -9.0722 calculate D2E/DX2 analytically ! ! D91 D(5,18,19,20) 110.4235 calculate D2E/DX2 analytically ! ! D92 D(5,18,19,21) -128.3921 calculate D2E/DX2 analytically ! ! D93 D(17,19,20,12) 27.6346 calculate D2E/DX2 analytically ! ! D94 D(17,19,20,15) 90.325 calculate D2E/DX2 analytically ! ! D95 D(18,19,20,12) -90.3248 calculate D2E/DX2 analytically ! ! D96 D(18,19,20,15) -27.6344 calculate D2E/DX2 analytically ! ! D97 D(21,19,20,12) 148.655 calculate D2E/DX2 analytically ! ! D98 D(21,19,20,15) -148.6546 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.118455 0.704118 -0.656746 2 6 0 1.176145 1.364540 0.116929 3 6 0 1.176050 -1.364516 0.115975 4 6 0 2.118400 -0.703636 -0.657250 5 6 0 -0.739839 0.694908 -0.998043 6 1 0 -0.459921 1.345201 -1.810003 7 6 0 -0.739775 -0.694313 -0.998490 8 1 0 -0.459830 -1.344026 -1.810903 9 1 0 1.073742 -2.444651 0.021558 10 1 0 1.073924 2.444746 0.023226 11 6 0 0.729365 -0.779514 1.440302 12 1 0 -0.253500 -1.184134 1.705790 13 1 0 1.418909 -1.142502 2.215107 14 6 0 0.729214 0.778664 1.440783 15 1 0 -0.253818 1.182948 1.706159 16 1 0 1.418403 1.141318 2.216058 17 8 0 -1.823095 -1.147926 -0.249611 18 8 0 -1.823213 1.147914 -0.248876 19 6 0 -2.431445 -0.000230 0.334937 20 1 0 -2.263833 -0.000572 1.420746 21 1 0 -3.508213 -0.000216 0.120069 22 1 0 2.684093 1.244880 -1.413070 23 1 0 2.683970 -1.243899 -1.413980 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386606 0.000000 3 C 2.400932 2.729056 0.000000 4 C 1.407755 2.400947 1.386601 0.000000 5 C 2.878613 2.315722 3.025375 3.200249 0.000000 6 H 2.896379 2.527875 3.705180 3.489171 1.077271 7 C 3.200293 3.025522 2.315511 2.878488 1.389221 8 H 3.489201 3.705304 2.527723 2.896253 2.212781 9 H 3.386188 3.811760 1.089070 2.140846 3.766363 10 H 2.140839 1.089071 3.811759 3.386191 2.719312 11 C 2.920333 2.558885 1.515122 2.516922 3.205933 12 H 3.843598 3.326275 2.145615 3.382417 3.328369 13 H 3.485242 3.278192 2.124765 2.988699 4.284927 14 C 2.516978 1.515120 2.558906 2.920410 2.848334 15 H 3.382348 2.145559 3.326076 3.843477 2.790539 16 H 2.989017 2.124820 3.278458 3.485649 3.897145 17 O 4.373973 3.929666 3.029098 3.987348 2.264869 18 O 3.987487 3.029338 3.929504 4.373936 1.392898 19 C 4.709685 3.863267 3.863062 4.709597 2.263092 20 H 4.900715 3.923891 3.923718 4.900646 2.942242 21 H 5.723541 4.879117 4.878899 5.723443 3.065496 22 H 1.088299 2.151539 3.379514 2.165176 3.492567 23 H 2.165175 3.379523 2.151542 1.088299 3.956570 6 7 8 9 10 6 H 0.000000 7 C 2.212801 0.000000 8 H 2.689227 1.077270 0.000000 9 H 4.479924 2.719012 2.630804 0.000000 10 H 2.631047 3.766576 4.480092 4.889397 0.000000 11 C 4.061193 2.848392 3.507590 2.214523 3.538739 12 H 4.336005 2.790971 3.526367 2.487391 4.214481 13 H 5.091186 3.897178 4.447362 2.574178 4.218021 14 C 3.507508 3.205876 4.061170 3.538737 2.214525 15 H 3.525932 3.327971 4.335638 4.214234 2.487428 16 H 4.447340 4.284926 5.091278 4.218269 2.574122 17 O 3.241719 1.392899 2.081965 3.185387 4.623251 18 O 2.081970 2.264853 3.241682 4.622987 3.185783 19 C 3.209028 2.263080 3.209001 4.284827 4.285170 20 H 3.937377 2.942233 3.937365 4.366996 4.367295 21 H 3.850637 3.065485 3.850599 5.194158 5.194535 22 H 3.170559 3.956667 4.092060 4.273643 2.468860 23 H 4.091983 3.492378 3.170339 2.468888 4.273630 11 12 13 14 15 11 C 0.000000 12 H 1.095549 0.000000 13 H 1.098888 1.748740 0.000000 14 C 1.558178 2.211003 2.183148 0.000000 15 H 2.211014 2.367082 2.909425 1.095546 0.000000 16 H 2.183155 2.909186 2.283820 1.098886 1.748728 17 O 3.083275 2.507694 4.072524 3.617107 3.423542 18 O 3.617175 3.423911 4.672105 3.083209 2.507268 19 C 3.437999 2.832721 4.434529 3.437926 2.832353 20 H 3.092954 2.350214 3.936699 3.092885 2.349966 21 H 4.506372 3.809111 5.474535 4.506298 3.808759 22 H 4.007600 4.925124 4.523709 3.490470 4.285410 23 H 3.490424 4.285472 3.844598 4.007681 4.924983 16 17 18 19 20 16 H 0.000000 17 O 4.671988 0.000000 18 O 4.072348 2.295840 0.000000 19 C 4.434307 1.424427 1.424437 0.000000 20 H 3.936406 2.073828 2.073838 1.098669 0.000000 21 H 5.474286 2.072082 2.072088 1.097997 1.800067 22 H 3.844901 5.233918 4.656238 5.547482 5.836405 23 H 4.524169 4.656028 5.233826 5.547333 5.836291 21 22 23 21 H 0.000000 22 H 6.499648 0.000000 23 H 6.499476 2.488779 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.109705 0.703728 -0.726716 2 6 0 1.194148 1.364537 0.078122 3 6 0 1.193910 -1.364520 0.078359 4 6 0 2.109576 -0.704027 -0.726605 5 6 0 -0.758503 0.694527 -0.971073 6 1 0 -0.506201 1.344452 -1.792324 7 6 0 -0.758510 -0.694694 -0.970918 8 1 0 -0.506248 -1.344775 -1.792057 9 1 0 1.088422 -2.444690 -0.012072 10 1 0 1.088857 2.444708 -0.012538 11 6 0 0.792327 -0.778919 1.416790 12 1 0 -0.181006 -1.183370 1.715568 13 1 0 1.507685 -1.141608 2.167972 14 6 0 0.792255 0.779259 1.416598 15 1 0 -0.181215 1.183712 1.714918 16 1 0 1.507303 1.142211 2.167946 17 8 0 -1.815881 -1.147923 -0.185605 18 8 0 -1.815882 1.147917 -0.185866 19 6 0 -2.404053 0.000060 0.418699 20 1 0 -2.199787 0.000179 1.498212 21 1 0 -3.487476 0.000040 0.240398 22 1 0 2.649443 1.244130 -1.501985 23 1 0 2.649189 -1.244649 -1.501809 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100593 1.0127513 0.9486919 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.5347371657 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 2\EXO product\reoptimising from B3lyp product\EXO Unfrozen TS optimised to ts B3LYP jjr115 ex 2.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=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.488668995 A.U. after 1 cycles NFock= 1 Conv=0.28D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.78D+02 8.74D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.96D+01 1.04D+00. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 2.55D-01 9.84D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 6.80D-04 4.83D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.05D-06 1.29D-04. 53 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.07D-10 3.72D-06. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 7.05D-13 1.02D-07. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 5.60D-16 3.10D-09. InvSVY: IOpt=1 It= 1 EMax= 4.93D-15 Solved reduced A of dimension 404 with 72 vectors. Isotropic polarizability for W= 0.000000 101.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17684 -19.17683 -10.29230 -10.23860 -10.23802 Alpha occ. eigenvalues -- -10.18644 -10.18641 -10.18037 -10.18019 -10.16936 Alpha occ. eigenvalues -- -10.16886 -1.10717 -1.01319 -0.82908 -0.76591 Alpha occ. eigenvalues -- -0.73370 -0.72868 -0.64376 -0.61453 -0.60399 Alpha occ. eigenvalues -- -0.58468 -0.53237 -0.51154 -0.49418 -0.47020 Alpha occ. eigenvalues -- -0.44671 -0.44355 -0.44104 -0.40558 -0.39790 Alpha occ. eigenvalues -- -0.38963 -0.38415 -0.37329 -0.35526 -0.34882 Alpha occ. eigenvalues -- -0.32858 -0.31942 -0.31708 -0.28626 -0.19801 Alpha occ. eigenvalues -- -0.18560 Alpha virt. eigenvalues -- -0.00699 0.01019 0.08379 0.11233 0.11913 Alpha virt. eigenvalues -- 0.12247 0.12316 0.13517 0.14424 0.14526 Alpha virt. eigenvalues -- 0.16394 0.17144 0.17765 0.19270 0.19777 Alpha virt. eigenvalues -- 0.20300 0.22889 0.23612 0.24272 0.24911 Alpha virt. eigenvalues -- 0.30439 0.31362 0.32662 0.37013 0.43216 Alpha virt. eigenvalues -- 0.47398 0.47797 0.49140 0.50831 0.52317 Alpha virt. eigenvalues -- 0.54653 0.54787 0.54867 0.56891 0.57934 Alpha virt. eigenvalues -- 0.60743 0.61335 0.61823 0.63631 0.66309 Alpha virt. eigenvalues -- 0.67863 0.71283 0.72293 0.74094 0.75190 Alpha virt. eigenvalues -- 0.77536 0.79575 0.79877 0.81071 0.82847 Alpha virt. eigenvalues -- 0.84211 0.85443 0.86451 0.88061 0.88445 Alpha virt. eigenvalues -- 0.88520 0.88709 0.89806 0.91385 0.93717 Alpha virt. eigenvalues -- 0.94030 0.95124 1.00794 1.01439 1.02295 Alpha virt. eigenvalues -- 1.02725 1.09209 1.09921 1.11414 1.14921 Alpha virt. eigenvalues -- 1.15187 1.18946 1.20405 1.25127 1.26439 Alpha virt. eigenvalues -- 1.36726 1.37046 1.39833 1.42704 1.43216 Alpha virt. eigenvalues -- 1.43860 1.47574 1.49204 1.52643 1.58530 Alpha virt. eigenvalues -- 1.63999 1.66109 1.72044 1.72342 1.75845 Alpha virt. eigenvalues -- 1.77089 1.79419 1.86001 1.87778 1.88534 Alpha virt. eigenvalues -- 1.90842 1.93562 1.95825 1.97652 1.97838 Alpha virt. eigenvalues -- 1.98101 2.00054 2.01937 2.04161 2.08890 Alpha virt. eigenvalues -- 2.12024 2.14083 2.16019 2.23013 2.25488 Alpha virt. eigenvalues -- 2.26203 2.27991 2.29193 2.30961 2.31855 Alpha virt. eigenvalues -- 2.37117 2.40151 2.43436 2.44809 2.45144 Alpha virt. eigenvalues -- 2.48408 2.52225 2.54538 2.59890 2.62740 Alpha virt. eigenvalues -- 2.64518 2.67569 2.69296 2.69442 2.73616 Alpha virt. eigenvalues -- 2.76592 2.80390 2.86686 2.87995 2.94456 Alpha virt. eigenvalues -- 3.10576 3.13119 4.00622 4.10578 4.12767 Alpha virt. eigenvalues -- 4.25202 4.26809 4.36207 4.37018 4.44858 Alpha virt. eigenvalues -- 4.48935 4.64966 4.87452 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.906197 0.553435 -0.043944 0.509928 -0.016884 -0.004214 2 C 0.553435 4.999248 -0.022711 -0.043943 0.109650 -0.018621 3 C -0.043944 -0.022711 4.999289 0.553402 -0.006325 0.001041 4 C 0.509928 -0.043943 0.553402 4.906265 -0.022839 0.002107 5 C -0.016884 0.109650 -0.006325 -0.022839 4.923717 0.381031 6 H -0.004214 -0.018621 0.001041 0.002107 0.381031 0.540690 7 C -0.022830 -0.006325 0.109667 -0.016903 0.490222 -0.042178 8 H 0.002106 0.001041 -0.018631 -0.004215 -0.042178 -0.000192 9 H 0.007379 0.000137 0.361914 -0.042416 0.001100 -0.000034 10 H -0.042415 0.361913 0.000137 0.007379 -0.008900 -0.000379 11 C -0.031229 -0.033027 0.374473 -0.023518 -0.014423 0.000286 12 H 0.001073 0.001390 -0.033811 0.003494 0.000554 -0.000050 13 H 0.001689 0.002383 -0.039438 -0.005866 0.000341 0.000003 14 C -0.023519 0.374478 -0.033020 -0.031232 -0.004115 0.000460 15 H 0.003492 -0.033822 0.001387 0.001074 -0.010515 0.000523 16 H -0.005860 -0.039430 0.002385 0.001687 0.002064 -0.000059 17 O 0.000474 -0.000388 -0.010799 0.000580 -0.039176 0.002500 18 O 0.000580 -0.010793 -0.000389 0.000474 0.230651 -0.036732 19 C -0.000126 0.000260 0.000260 -0.000126 -0.058174 0.005649 20 H -0.000062 0.000715 0.000715 -0.000062 0.004888 -0.000394 21 H 0.000006 -0.000074 -0.000074 0.000006 0.003983 0.000081 22 H 0.367130 -0.052126 0.006077 -0.051752 0.000631 0.000298 23 H -0.051750 0.006077 -0.052128 0.367131 -0.000074 0.000020 7 8 9 10 11 12 1 C -0.022830 0.002106 0.007379 -0.042415 -0.031229 0.001073 2 C -0.006325 0.001041 0.000137 0.361913 -0.033027 0.001390 3 C 0.109667 -0.018631 0.361914 0.000137 0.374473 -0.033811 4 C -0.016903 -0.004215 -0.042416 0.007379 -0.023518 0.003494 5 C 0.490222 -0.042178 0.001100 -0.008900 -0.014423 0.000554 6 H -0.042178 -0.000192 -0.000034 -0.000379 0.000286 -0.000050 7 C 4.923714 0.381034 -0.008905 0.001099 -0.004126 -0.010500 8 H 0.381034 0.540700 -0.000381 -0.000034 0.000462 0.000522 9 H -0.008905 -0.000381 0.613631 -0.000004 -0.051199 -0.000667 10 H 0.001099 -0.000034 -0.000004 0.613634 0.005215 -0.000156 11 C -0.004126 0.000462 -0.051199 0.005215 5.060580 0.352751 12 H -0.010500 0.000522 -0.000667 -0.000156 0.352751 0.605942 13 H 0.002065 -0.000059 -0.000655 -0.000112 0.375820 -0.042566 14 C -0.014419 0.000286 0.005215 -0.051200 0.333679 -0.027677 15 H 0.000553 -0.000050 -0.000156 -0.000665 -0.027675 -0.012412 16 H 0.000341 0.000003 -0.000112 -0.000657 -0.034061 0.004404 17 O 0.230647 -0.036732 0.000524 -0.000011 -0.004492 0.013072 18 O -0.039178 0.002500 -0.000011 0.000523 0.000321 0.000123 19 C -0.058176 0.005649 -0.000038 -0.000038 -0.000448 -0.000291 20 H 0.004888 -0.000394 0.000009 0.000009 0.000521 -0.001802 21 H 0.003982 0.000081 0.000000 0.000000 0.000066 0.000259 22 H -0.000074 0.000020 -0.000145 -0.007995 -0.000156 0.000017 23 H 0.000631 0.000298 -0.007994 -0.000145 0.005698 -0.000199 13 14 15 16 17 18 1 C 0.001689 -0.023519 0.003492 -0.005860 0.000474 0.000580 2 C 0.002383 0.374478 -0.033822 -0.039430 -0.000388 -0.010793 3 C -0.039438 -0.033020 0.001387 0.002385 -0.010799 -0.000389 4 C -0.005866 -0.031232 0.001074 0.001687 0.000580 0.000474 5 C 0.000341 -0.004115 -0.010515 0.002064 -0.039176 0.230651 6 H 0.000003 0.000460 0.000523 -0.000059 0.002500 -0.036732 7 C 0.002065 -0.014419 0.000553 0.000341 0.230647 -0.039178 8 H -0.000059 0.000286 -0.000050 0.000003 -0.036732 0.002500 9 H -0.000655 0.005215 -0.000156 -0.000112 0.000524 -0.000011 10 H -0.000112 -0.051200 -0.000665 -0.000657 -0.000011 0.000523 11 C 0.375820 0.333679 -0.027675 -0.034061 -0.004492 0.000321 12 H -0.042566 -0.027677 -0.012412 0.004404 0.013072 0.000123 13 H 0.602093 -0.034060 0.004406 -0.012447 0.000029 -0.000028 14 C -0.034060 5.060601 0.352741 0.375818 0.000320 -0.004502 15 H 0.004406 0.352741 0.605954 -0.042571 0.000124 0.013086 16 H -0.012447 0.375818 -0.042571 0.602096 -0.000028 0.000029 17 O 0.000029 0.000320 0.000124 -0.000028 8.190573 -0.042486 18 O -0.000028 -0.004502 0.013086 0.000029 -0.042486 8.190558 19 C -0.000014 -0.000449 -0.000292 -0.000014 0.255656 0.255653 20 H 0.000088 0.000523 -0.001806 0.000088 -0.050949 -0.050948 21 H -0.000002 0.000065 0.000259 -0.000002 -0.035470 -0.035469 22 H -0.000001 0.005698 -0.000199 -0.000050 0.000001 -0.000014 23 H -0.000050 -0.000156 0.000017 -0.000001 -0.000014 0.000001 19 20 21 22 23 1 C -0.000126 -0.000062 0.000006 0.367130 -0.051750 2 C 0.000260 0.000715 -0.000074 -0.052126 0.006077 3 C 0.000260 0.000715 -0.000074 0.006077 -0.052128 4 C -0.000126 -0.000062 0.000006 -0.051752 0.367131 5 C -0.058174 0.004888 0.003983 0.000631 -0.000074 6 H 0.005649 -0.000394 0.000081 0.000298 0.000020 7 C -0.058176 0.004888 0.003982 -0.000074 0.000631 8 H 0.005649 -0.000394 0.000081 0.000020 0.000298 9 H -0.000038 0.000009 0.000000 -0.000145 -0.007994 10 H -0.000038 0.000009 0.000000 -0.007995 -0.000145 11 C -0.000448 0.000521 0.000066 -0.000156 0.005698 12 H -0.000291 -0.001802 0.000259 0.000017 -0.000199 13 H -0.000014 0.000088 -0.000002 -0.000001 -0.000050 14 C -0.000449 0.000523 0.000065 0.005698 -0.000156 15 H -0.000292 -0.001806 0.000259 -0.000199 0.000017 16 H -0.000014 0.000088 -0.000002 -0.000050 -0.000001 17 O 0.255656 -0.050949 -0.035470 0.000001 -0.000014 18 O 0.255653 -0.050948 -0.035469 -0.000014 0.000001 19 C 4.669070 0.360619 0.366228 0.000000 0.000000 20 H 0.360619 0.665552 -0.072752 0.000000 0.000000 21 H 0.366228 -0.072752 0.618288 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.624219 -0.007408 23 H 0.000000 0.000000 0.000000 -0.007408 0.624218 Mulliken charges: 1 1 C -0.110655 2 C -0.149465 3 C -0.149478 4 C -0.110652 5 C 0.074774 6 H 0.168163 7 C 0.074772 8 H 0.168165 9 H 0.122809 10 H 0.122802 11 C -0.285516 12 H 0.146531 13 H 0.146382 14 C -0.285535 15 H 0.146546 16 H 0.146374 17 O -0.473953 18 O -0.473950 19 C 0.199143 20 H 0.140552 21 H 0.150537 22 H 0.115828 23 H 0.115826 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005173 2 C -0.026663 3 C -0.026669 4 C 0.005174 5 C 0.242937 7 C 0.242937 11 C 0.007397 14 C 0.007386 17 O -0.473953 18 O -0.473950 19 C 0.490232 APT charges: 1 1 C -0.099143 2 C 0.123490 3 C 0.123538 4 C -0.099233 5 C 0.345744 6 H 0.008173 7 C 0.345729 8 H 0.008168 9 H -0.027086 10 H -0.027094 11 C 0.068950 12 H -0.021304 13 H -0.041897 14 C 0.068938 15 H -0.021292 16 H -0.041896 17 O -0.678473 18 O -0.678531 19 C 0.788419 20 H -0.070689 21 H -0.078334 22 H 0.001912 23 H 0.001912 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.097232 2 C 0.096396 3 C 0.096453 4 C -0.097320 5 C 0.353917 7 C 0.353897 11 C 0.005749 14 C 0.005750 17 O -0.678473 18 O -0.678531 19 C 0.639395 Electronic spatial extent (au): = 1462.8664 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2910 Y= -0.0001 Z= -0.2503 Tot= 0.3839 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0621 YY= -66.2573 ZZ= -61.0980 XY= 0.0001 XZ= -2.5925 YZ= 0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5896 YY= -1.7849 ZZ= 3.3745 XY= 0.0001 XZ= -2.5925 YZ= 0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -35.3308 YYY= -0.0014 ZZZ= -4.5902 XYY= 4.5858 XXY= 0.0013 XXZ= 2.3237 XZZ= -4.2927 YZZ= 0.0003 YYZ= -4.6298 XYZ= -0.0010 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.3321 YYYY= -454.0202 ZZZZ= -400.8115 XXXY= -0.0009 XXXZ= -25.2473 YYYX= 0.0022 YYYZ= 0.0012 ZZZX= 1.4230 ZZZY= -0.0020 XXYY= -270.3034 XXZZ= -230.4582 YYZZ= -137.0172 XXYZ= 0.0020 YYXZ= -2.4754 ZZXY= 0.0008 N-N= 6.505347371657D+02 E-N=-2.466037971782D+03 KE= 4.958567373563D+02 Exact polarizability: 121.186 0.000 96.577 -6.401 0.000 86.090 Approx polarizability: 204.011 -0.004 180.117 -8.211 -0.002 127.240 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 --- -528.8183 -6.6208 -0.0006 0.0008 0.0009 1.1370 Low frequencies --- 12.4708 98.5335 123.3587 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 22.5952030 5.1133295 9.0034124 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 -- -528.8182 98.5287 123.3552 Red. masses -- 6.9481 4.2689 2.4726 Frc consts -- 1.1448 0.0244 0.0222 IR Inten -- 0.4122 0.0098 10.1087 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.06 0.03 0.08 -0.09 -0.02 0.02 0.00 -0.02 2 6 0.33 0.08 0.14 0.19 0.06 -0.01 0.01 0.00 -0.03 3 6 0.33 -0.08 0.14 -0.19 0.06 0.01 0.01 0.00 -0.03 4 6 0.01 -0.06 0.03 -0.08 -0.09 0.02 0.02 0.00 -0.02 5 6 -0.28 -0.10 -0.20 -0.05 0.06 0.06 0.00 0.00 0.02 6 1 0.23 0.15 0.19 -0.07 0.18 0.15 -0.04 0.00 0.01 7 6 -0.28 0.10 -0.20 0.05 0.06 -0.06 0.00 0.00 0.02 8 1 0.23 -0.15 0.19 0.07 0.18 -0.15 -0.04 0.00 0.01 9 1 0.16 -0.06 0.05 -0.31 0.06 0.07 0.01 0.00 -0.03 10 1 0.16 0.06 0.05 0.31 0.06 -0.07 0.02 0.00 -0.03 11 6 0.00 0.00 -0.02 -0.07 0.15 0.02 -0.03 0.00 -0.04 12 1 -0.03 -0.01 -0.14 -0.09 0.24 0.08 -0.04 0.01 -0.08 13 1 -0.11 0.02 0.10 -0.07 0.10 -0.02 -0.06 -0.01 -0.02 14 6 0.00 0.00 -0.02 0.07 0.15 -0.02 -0.03 0.00 -0.04 15 1 -0.03 0.01 -0.14 0.09 0.24 -0.08 -0.04 -0.01 -0.08 16 1 -0.11 -0.02 0.10 0.07 0.10 0.02 -0.06 0.01 -0.02 17 8 -0.03 -0.02 0.03 0.03 -0.08 -0.15 0.09 -0.01 0.13 18 8 -0.03 0.02 0.03 -0.03 -0.08 0.15 0.09 0.01 0.13 19 6 -0.04 0.00 0.01 0.00 -0.18 0.00 -0.18 0.00 -0.15 20 1 -0.04 0.00 0.01 0.00 -0.30 0.00 -0.67 0.00 -0.06 21 1 -0.04 0.00 0.01 0.00 -0.18 0.00 -0.11 0.00 -0.63 22 1 -0.16 -0.01 -0.14 0.14 -0.17 -0.03 0.03 0.00 -0.01 23 1 -0.16 0.01 -0.14 -0.14 -0.17 0.03 0.03 0.00 -0.01 4 5 6 A A A Frequencies -- 135.1431 173.0644 200.1028 Red. masses -- 4.5151 4.0358 1.8497 Frc consts -- 0.0486 0.0712 0.0436 IR Inten -- 0.0262 0.4420 0.0462 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.02 0.08 -0.05 0.00 -0.06 0.02 -0.03 0.02 2 6 0.21 0.07 0.16 0.04 0.00 0.06 0.00 -0.02 -0.01 3 6 -0.21 0.07 -0.16 0.04 0.00 0.06 0.00 -0.02 0.01 4 6 -0.08 0.02 -0.08 -0.05 0.00 -0.06 -0.02 -0.03 -0.02 5 6 -0.06 -0.07 -0.09 0.02 0.00 0.09 0.01 0.02 0.00 6 1 0.09 -0.09 -0.06 0.09 -0.01 0.10 0.00 0.03 0.01 7 6 0.06 -0.07 0.09 0.02 0.00 0.09 -0.01 0.02 0.00 8 1 -0.09 -0.09 0.06 0.09 0.01 0.10 0.00 0.03 -0.01 9 1 -0.28 0.08 -0.22 0.04 0.00 0.07 -0.03 -0.01 0.02 10 1 0.28 0.08 0.22 0.04 0.00 0.07 0.03 -0.01 -0.02 11 6 0.03 -0.01 -0.05 0.21 0.00 0.11 0.16 0.01 0.05 12 1 0.10 -0.05 0.13 0.24 0.02 0.23 0.31 -0.16 0.31 13 1 0.20 -0.04 -0.23 0.30 -0.01 0.02 0.42 0.21 -0.10 14 6 -0.03 -0.01 0.05 0.21 0.00 0.11 -0.16 0.01 -0.05 15 1 -0.10 -0.05 -0.13 0.24 -0.02 0.23 -0.31 -0.16 -0.31 16 1 -0.20 -0.04 0.23 0.30 0.01 0.02 -0.42 0.21 0.10 17 8 0.08 -0.02 0.18 -0.12 0.00 -0.09 -0.04 0.01 -0.05 18 8 -0.08 -0.02 -0.18 -0.12 0.00 -0.09 0.04 0.01 0.05 19 6 0.00 0.02 0.00 -0.19 0.00 -0.16 0.00 0.00 0.00 20 1 0.00 0.21 0.00 -0.30 0.00 -0.13 0.00 -0.05 0.00 21 1 0.00 -0.06 0.00 -0.17 0.00 -0.27 0.00 0.05 0.00 22 1 0.16 0.05 0.15 -0.15 0.00 -0.13 0.06 -0.02 0.06 23 1 -0.16 0.05 -0.15 -0.15 0.00 -0.13 -0.06 -0.02 -0.06 7 8 9 A A A Frequencies -- 244.2577 278.3721 369.6631 Red. masses -- 6.9576 4.5427 3.0234 Frc consts -- 0.2446 0.2074 0.2434 IR Inten -- 0.3912 0.2551 0.6309 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.12 0.03 0.25 0.00 0.08 0.04 0.00 0.12 2 6 0.06 0.10 0.08 0.05 -0.01 -0.10 -0.12 -0.01 -0.04 3 6 -0.06 0.10 -0.08 0.05 0.01 -0.10 -0.12 0.01 -0.04 4 6 -0.02 0.12 -0.03 0.25 0.00 0.08 0.04 0.00 0.12 5 6 0.12 -0.25 0.00 -0.05 0.01 0.12 -0.12 0.00 -0.16 6 1 0.22 -0.31 -0.01 -0.08 -0.03 0.07 -0.18 0.01 -0.17 7 6 -0.12 -0.25 0.00 -0.05 -0.01 0.12 -0.12 0.00 -0.16 8 1 -0.22 -0.31 0.01 -0.08 0.03 0.07 -0.18 -0.01 -0.17 9 1 0.00 0.09 -0.06 0.08 0.01 -0.12 -0.20 0.03 -0.08 10 1 0.00 0.09 0.06 0.08 -0.01 -0.12 -0.20 -0.03 -0.08 11 6 -0.04 0.08 -0.05 0.00 0.00 -0.11 0.13 0.00 0.04 12 1 -0.05 0.10 -0.06 -0.01 0.00 -0.14 0.19 0.01 0.28 13 1 -0.05 0.00 -0.07 -0.02 0.01 -0.09 0.32 0.00 -0.15 14 6 0.04 0.08 0.05 0.00 0.00 -0.11 0.13 0.00 0.04 15 1 0.05 0.10 0.06 -0.01 0.00 -0.14 0.19 -0.01 0.28 16 1 0.05 0.00 0.07 -0.02 -0.01 -0.09 0.32 0.00 -0.15 17 8 -0.31 -0.06 -0.10 -0.17 0.01 -0.01 0.03 -0.01 0.03 18 8 0.31 -0.06 0.10 -0.17 -0.01 -0.01 0.03 0.01 0.03 19 6 0.00 0.05 0.00 -0.13 0.00 0.05 0.00 0.00 -0.01 20 1 0.00 -0.08 0.00 -0.04 0.00 0.04 -0.05 0.00 0.00 21 1 0.00 0.35 0.00 -0.14 0.00 0.13 0.01 0.00 -0.07 22 1 0.02 0.14 0.05 0.46 0.00 0.23 0.15 -0.02 0.18 23 1 -0.02 0.14 -0.05 0.46 0.00 0.23 0.15 0.02 0.18 10 11 12 A A A Frequencies -- 507.8233 539.4781 592.9145 Red. masses -- 4.7175 4.0281 3.8952 Frc consts -- 0.7168 0.6907 0.8068 IR Inten -- 6.5667 0.8389 0.0385 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 -0.04 0.20 0.21 0.14 0.00 -0.04 0.06 -0.16 2 6 -0.11 -0.05 -0.02 0.02 0.03 -0.14 0.10 0.04 -0.01 3 6 0.11 -0.05 0.02 -0.02 0.03 0.14 -0.11 0.03 0.01 4 6 -0.14 -0.04 -0.20 -0.21 0.14 0.00 0.04 0.06 0.16 5 6 0.20 0.00 0.17 0.00 0.00 -0.03 0.19 0.00 0.18 6 1 0.13 -0.03 0.12 -0.10 -0.05 -0.11 0.24 0.04 0.23 7 6 -0.20 0.00 -0.17 0.00 0.00 0.03 -0.19 0.00 -0.18 8 1 -0.13 -0.03 -0.12 0.10 -0.05 0.11 -0.24 0.04 -0.23 9 1 -0.03 -0.03 0.06 0.01 0.05 -0.10 0.05 0.02 -0.02 10 1 0.03 -0.03 -0.06 -0.01 0.05 0.10 -0.05 0.02 0.02 11 6 0.02 0.11 -0.05 -0.03 -0.15 0.16 -0.01 -0.06 0.04 12 1 -0.02 0.10 -0.17 -0.08 -0.09 0.12 0.05 -0.08 0.25 13 1 -0.10 0.10 0.06 -0.09 -0.09 0.25 0.17 -0.03 -0.11 14 6 -0.02 0.11 0.05 0.03 -0.15 -0.16 0.01 -0.06 -0.04 15 1 0.02 0.10 0.17 0.08 -0.09 -0.12 -0.05 -0.08 -0.25 16 1 0.10 0.10 -0.06 0.09 -0.09 -0.25 -0.17 -0.03 0.11 17 8 0.06 -0.03 0.06 -0.01 -0.01 -0.01 0.05 -0.03 0.06 18 8 -0.06 -0.03 -0.06 0.01 -0.01 0.01 -0.05 -0.03 -0.06 19 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 20 1 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 0.01 0.00 21 1 0.00 -0.05 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 22 1 0.31 0.03 0.37 0.45 0.05 0.11 -0.18 -0.04 -0.33 23 1 -0.31 0.03 -0.37 -0.45 0.05 -0.11 0.18 -0.04 0.33 13 14 15 A A A Frequencies -- 595.6407 707.3962 745.7556 Red. masses -- 5.4318 1.2350 5.6443 Frc consts -- 1.1354 0.3641 1.8495 IR Inten -- 0.8944 31.5966 1.8725 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 0.03 0.17 -0.04 -0.02 -0.04 0.03 0.01 0.04 2 6 -0.02 0.31 -0.02 0.01 0.05 0.01 0.01 0.01 0.01 3 6 -0.02 -0.31 -0.02 0.01 -0.05 0.01 0.01 -0.01 0.01 4 6 -0.14 -0.03 0.17 -0.04 0.02 -0.04 0.03 -0.01 0.04 5 6 0.05 -0.02 0.07 0.01 0.02 -0.03 0.09 -0.02 -0.09 6 1 0.20 0.00 0.14 -0.26 -0.06 -0.19 -0.14 0.22 0.04 7 6 0.05 0.02 0.07 0.01 -0.02 -0.03 0.09 0.02 -0.09 8 1 0.20 0.00 0.14 -0.26 0.06 -0.19 -0.14 -0.22 0.04 9 1 -0.04 -0.30 -0.09 0.39 -0.11 0.24 -0.20 0.02 -0.13 10 1 -0.04 0.30 -0.09 0.39 0.11 0.24 -0.20 -0.02 -0.13 11 6 0.05 -0.05 -0.20 0.00 0.00 0.02 0.02 -0.01 0.00 12 1 0.09 0.04 0.04 0.00 0.02 0.02 -0.03 0.04 -0.07 13 1 0.14 0.11 -0.20 -0.01 -0.01 0.02 -0.05 -0.04 0.05 14 6 0.05 0.05 -0.20 0.00 0.00 0.02 0.02 0.01 0.00 15 1 0.09 -0.04 0.04 0.00 -0.02 0.02 -0.03 -0.04 -0.07 16 1 0.14 -0.11 -0.20 -0.01 0.01 0.02 -0.05 0.04 0.05 17 8 0.01 0.00 -0.01 -0.01 0.04 0.00 0.00 0.36 0.00 18 8 0.01 0.00 -0.01 -0.01 -0.04 0.00 0.00 -0.36 0.00 19 6 0.01 0.00 -0.01 -0.02 0.00 0.01 -0.13 0.00 0.13 20 1 0.02 0.00 -0.01 -0.03 0.00 0.02 -0.26 0.00 0.18 21 1 0.01 0.00 -0.01 -0.02 0.00 0.01 -0.15 0.00 0.10 22 1 -0.03 -0.21 0.08 0.31 0.03 0.24 -0.27 -0.07 -0.22 23 1 -0.03 0.21 0.08 0.31 -0.03 0.24 -0.27 0.07 -0.22 16 17 18 A A A Frequencies -- 782.8978 811.9929 834.9238 Red. masses -- 1.2027 1.8122 1.4812 Frc consts -- 0.4343 0.7040 0.6084 IR Inten -- 8.7271 0.0033 19.2689 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.03 0.10 0.04 0.02 -0.06 -0.01 0.00 2 6 -0.02 -0.05 0.00 0.02 -0.06 0.01 -0.02 0.02 -0.01 3 6 -0.02 0.05 0.00 -0.02 -0.06 -0.01 0.02 0.02 0.01 4 6 -0.03 0.00 -0.03 -0.10 0.04 -0.03 0.06 -0.01 0.00 5 6 -0.01 -0.02 0.00 -0.08 -0.07 0.02 -0.08 -0.06 0.05 6 1 0.37 0.21 0.32 0.18 0.05 0.21 0.36 0.21 0.42 7 6 -0.01 0.02 0.00 0.08 -0.07 -0.02 0.08 -0.06 -0.05 8 1 0.36 -0.21 0.32 -0.18 0.05 -0.21 -0.36 0.21 -0.42 9 1 0.06 0.03 0.08 0.47 -0.14 0.25 -0.17 0.05 -0.10 10 1 0.06 -0.03 0.08 -0.47 -0.14 -0.25 0.17 0.05 0.10 11 6 -0.03 0.03 -0.02 -0.03 0.02 -0.03 0.02 -0.01 0.06 12 1 0.07 -0.09 0.16 0.00 0.04 0.10 -0.03 0.02 -0.05 13 1 0.15 0.12 -0.15 0.06 0.03 -0.11 -0.07 0.02 0.15 14 6 -0.03 -0.03 -0.02 0.03 0.02 0.03 -0.02 -0.01 -0.06 15 1 0.07 0.09 0.16 0.00 0.04 -0.10 0.03 0.01 0.05 16 1 0.15 -0.12 -0.15 -0.06 0.03 0.11 0.07 0.02 -0.15 17 8 0.01 0.03 0.00 0.04 0.05 -0.03 0.00 0.01 0.01 18 8 0.01 -0.03 0.00 -0.04 0.05 0.03 0.00 0.01 -0.01 19 6 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.03 0.00 20 1 -0.02 0.00 0.01 0.00 0.01 0.00 0.00 0.06 0.00 21 1 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 0.08 0.00 22 1 0.22 0.09 0.21 -0.15 0.00 -0.17 0.14 0.04 0.18 23 1 0.22 -0.09 0.21 0.15 0.00 0.17 -0.14 0.04 -0.18 19 20 21 A A A Frequencies -- 840.1799 855.6480 875.8251 Red. masses -- 2.2467 1.4308 3.2615 Frc consts -- 0.9344 0.6172 1.4740 IR Inten -- 0.0201 0.2014 20.3590 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 0.05 0.01 -0.01 0.04 0.04 0.02 0.03 2 6 -0.03 -0.08 0.05 0.02 -0.05 0.05 0.00 -0.04 0.01 3 6 -0.03 0.08 0.05 0.02 0.05 0.05 0.00 -0.04 -0.01 4 6 -0.05 0.01 0.05 0.02 0.01 0.04 -0.04 0.02 -0.03 5 6 0.00 0.00 -0.01 0.01 0.01 0.01 0.00 0.17 -0.08 6 1 0.04 0.04 0.03 -0.18 -0.12 -0.16 0.35 0.38 0.20 7 6 0.00 0.00 -0.01 0.01 -0.01 0.01 0.00 0.17 0.08 8 1 0.04 -0.04 0.03 -0.18 0.12 -0.16 -0.35 0.38 -0.20 9 1 -0.01 0.07 0.24 0.14 0.03 0.18 0.21 -0.07 0.09 10 1 -0.01 -0.07 0.24 0.14 -0.03 0.18 -0.21 -0.07 -0.09 11 6 0.11 0.14 -0.10 -0.05 0.06 -0.08 -0.02 0.01 0.01 12 1 -0.08 0.41 -0.35 0.13 -0.18 0.17 -0.01 0.04 0.05 13 1 -0.21 -0.15 0.06 0.22 0.31 -0.21 0.00 0.03 0.00 14 6 0.11 -0.14 -0.10 -0.05 -0.06 -0.08 0.02 0.01 -0.01 15 1 -0.08 -0.41 -0.35 0.13 0.18 0.17 0.01 0.04 -0.05 16 1 -0.21 0.15 0.06 0.22 -0.31 -0.21 0.00 0.03 0.00 17 8 0.00 -0.01 0.00 0.00 0.00 0.00 -0.13 -0.11 0.11 18 8 0.00 0.01 0.00 0.00 0.00 0.00 0.13 -0.11 -0.11 19 6 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 -0.12 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.09 0.00 21 1 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.16 0.00 22 1 -0.03 0.02 0.09 -0.26 0.01 -0.14 -0.13 0.01 -0.10 23 1 -0.03 -0.02 0.09 -0.26 -0.01 -0.14 0.13 0.01 0.10 22 23 24 A A A Frequencies -- 924.8032 948.6792 961.8719 Red. masses -- 2.2214 3.1664 1.2944 Frc consts -- 1.1194 1.6790 0.7056 IR Inten -- 0.6120 48.4219 1.5857 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.04 0.04 -0.02 -0.01 -0.04 0.03 -0.03 0.04 2 6 0.02 -0.12 0.09 0.00 0.03 -0.02 -0.05 -0.01 -0.06 3 6 -0.02 -0.12 -0.09 0.00 0.03 0.02 -0.05 0.01 -0.06 4 6 0.04 0.04 -0.04 0.02 -0.01 0.04 0.03 0.03 0.04 5 6 0.03 0.00 -0.01 0.04 -0.01 -0.03 0.00 0.03 -0.03 6 1 -0.01 -0.10 -0.11 0.39 -0.20 -0.06 0.12 0.20 0.15 7 6 -0.03 0.00 0.01 -0.04 -0.01 0.03 0.00 -0.03 -0.03 8 1 0.01 -0.10 0.11 -0.39 -0.20 0.06 0.12 -0.20 0.15 9 1 -0.05 -0.11 -0.26 0.06 0.02 0.08 0.50 -0.07 0.15 10 1 0.05 -0.11 0.25 -0.05 0.02 -0.08 0.50 0.07 0.15 11 6 -0.05 0.04 0.14 0.01 -0.01 -0.04 0.00 -0.04 0.02 12 1 -0.09 0.24 0.28 0.02 -0.06 -0.06 -0.03 0.01 -0.01 13 1 -0.05 0.20 0.21 0.00 -0.05 -0.05 -0.02 -0.15 -0.02 14 6 0.05 0.04 -0.14 -0.01 -0.01 0.04 0.00 0.04 0.02 15 1 0.09 0.24 -0.28 -0.02 -0.06 0.06 -0.03 -0.01 -0.01 16 1 0.05 0.20 -0.21 0.00 -0.05 0.05 -0.02 0.15 -0.02 17 8 0.01 0.04 -0.01 -0.03 0.16 0.03 -0.01 -0.02 0.01 18 8 -0.01 0.04 0.01 0.03 0.16 -0.03 -0.01 0.02 0.01 19 6 0.00 -0.06 0.00 0.00 -0.32 0.00 -0.01 0.00 0.01 20 1 0.00 -0.05 0.00 0.00 -0.19 0.00 -0.02 0.00 0.01 21 1 0.00 -0.12 0.00 0.00 -0.47 0.00 0.00 0.00 0.00 22 1 -0.22 0.24 0.07 0.22 -0.03 0.11 -0.25 -0.10 -0.20 23 1 0.22 0.24 -0.07 -0.22 -0.03 -0.11 -0.24 0.10 -0.19 25 26 27 A A A Frequencies -- 962.4947 1007.0779 1012.0946 Red. masses -- 1.7863 5.4125 1.7601 Frc consts -- 0.9750 3.2342 1.0622 IR Inten -- 12.9705 19.6782 7.3886 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.04 0.12 0.00 0.01 -0.03 0.08 0.06 -0.05 2 6 -0.01 0.10 -0.02 0.02 0.03 0.04 -0.05 -0.09 -0.04 3 6 0.01 0.10 0.02 0.02 -0.03 0.04 0.05 -0.09 0.04 4 6 -0.03 -0.04 -0.12 0.00 -0.01 -0.03 -0.08 0.06 0.05 5 6 0.01 -0.01 0.01 0.21 0.06 -0.18 -0.02 -0.02 -0.01 6 1 0.07 -0.04 0.01 0.15 0.24 -0.08 0.08 0.01 0.05 7 6 -0.01 -0.01 -0.01 0.21 -0.06 -0.18 0.02 -0.02 0.01 8 1 -0.07 -0.04 -0.01 0.15 -0.24 -0.08 -0.08 0.01 -0.05 9 1 -0.13 0.11 0.01 -0.23 0.00 -0.02 -0.49 0.00 -0.33 10 1 0.13 0.11 -0.01 -0.23 0.00 -0.02 0.49 0.00 0.34 11 6 0.02 -0.04 0.06 -0.01 0.02 -0.01 0.02 0.03 -0.08 12 1 -0.02 -0.06 -0.09 0.02 -0.04 0.00 0.04 0.01 -0.05 13 1 -0.06 -0.07 0.12 0.04 0.12 0.00 0.01 0.05 -0.06 14 6 -0.02 -0.04 -0.06 -0.01 -0.02 -0.01 -0.02 0.03 0.08 15 1 0.02 -0.06 0.09 0.02 0.04 0.00 -0.04 0.01 0.05 16 1 0.06 -0.08 -0.12 0.04 -0.12 0.00 -0.01 0.05 0.06 17 8 0.00 0.02 0.00 -0.05 -0.17 0.02 -0.01 0.01 0.00 18 8 0.00 0.02 0.00 -0.05 0.16 0.02 0.01 0.01 0.00 19 6 0.00 -0.03 0.00 -0.27 0.00 0.27 0.00 -0.02 0.00 20 1 0.00 -0.03 0.00 -0.26 0.00 0.27 0.00 0.00 0.00 21 1 0.00 -0.06 0.00 -0.27 0.00 0.26 0.00 -0.02 0.00 22 1 -0.51 -0.13 -0.33 0.09 0.01 0.04 -0.15 -0.02 -0.27 23 1 0.51 -0.13 0.33 0.09 -0.01 0.04 0.15 -0.02 0.27 28 29 30 A A A Frequencies -- 1022.2364 1053.6335 1071.1439 Red. masses -- 2.7683 1.9941 2.0400 Frc consts -- 1.7044 1.3043 1.3790 IR Inten -- 5.1914 5.9461 96.9411 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.11 -0.07 0.03 0.02 -0.06 0.01 0.03 0.00 2 6 -0.05 0.13 -0.02 0.07 -0.04 0.05 -0.03 0.00 -0.04 3 6 -0.05 -0.13 -0.02 -0.07 -0.04 -0.05 -0.03 0.00 -0.04 4 6 0.11 -0.11 -0.07 -0.03 0.02 0.06 0.01 -0.03 0.00 5 6 -0.01 0.02 0.00 0.03 0.01 -0.03 -0.04 -0.11 0.03 6 1 0.01 0.13 0.09 0.06 0.00 -0.03 0.29 -0.50 -0.16 7 6 -0.01 -0.02 0.00 -0.03 0.01 0.03 -0.04 0.11 0.03 8 1 0.01 -0.13 0.09 -0.06 0.00 0.03 0.29 0.50 -0.16 9 1 -0.15 -0.17 0.33 0.13 -0.07 0.06 0.14 -0.03 0.08 10 1 -0.15 0.17 0.33 -0.13 -0.07 -0.06 0.14 0.03 0.08 11 6 -0.03 0.15 0.06 0.17 0.01 0.01 -0.01 0.01 0.02 12 1 -0.05 0.32 0.23 -0.02 0.13 -0.44 -0.03 0.10 0.06 13 1 -0.03 0.17 0.06 -0.25 -0.05 0.38 0.00 -0.12 -0.05 14 6 -0.03 -0.15 0.06 -0.17 0.01 -0.01 -0.01 -0.01 0.02 15 1 -0.05 -0.32 0.23 0.02 0.13 0.44 -0.03 -0.10 0.06 16 1 -0.03 -0.17 0.06 0.25 -0.05 -0.38 0.00 0.12 -0.05 17 8 -0.01 0.00 0.01 0.02 -0.01 -0.01 0.08 0.00 -0.06 18 8 -0.01 0.00 0.01 -0.02 -0.01 0.01 0.08 0.00 -0.06 19 6 0.03 0.00 -0.03 0.00 0.02 0.00 -0.12 0.00 0.13 20 1 0.01 0.00 -0.02 0.00 -0.05 0.00 -0.09 0.00 0.11 21 1 0.03 0.00 -0.03 0.00 -0.02 0.00 -0.12 0.00 0.11 22 1 -0.03 0.07 -0.21 0.00 0.01 -0.08 -0.05 0.08 -0.01 23 1 -0.03 -0.07 -0.21 0.00 0.01 0.08 -0.05 -0.08 -0.01 31 32 33 A A A Frequencies -- 1095.3070 1111.4542 1158.1970 Red. masses -- 3.1550 1.7231 1.4831 Frc consts -- 2.2301 1.2541 1.1721 IR Inten -- 0.6397 0.6254 6.9888 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 -0.01 0.04 0.10 -0.03 0.00 0.00 0.00 2 6 0.02 -0.01 0.02 -0.04 0.00 0.06 0.00 0.00 0.00 3 6 -0.02 -0.01 -0.02 -0.04 0.00 0.06 0.00 0.00 0.00 4 6 -0.02 0.01 0.01 0.04 -0.10 -0.03 0.00 0.00 0.00 5 6 -0.13 0.00 0.21 0.01 0.01 0.00 -0.02 0.01 0.01 6 1 -0.58 -0.12 -0.04 -0.03 0.03 0.00 -0.02 0.01 0.01 7 6 0.13 0.00 -0.21 0.01 -0.01 0.00 -0.02 -0.01 0.01 8 1 0.58 -0.12 0.04 -0.03 -0.03 0.00 -0.02 -0.01 0.01 9 1 0.04 -0.03 0.01 -0.10 -0.03 0.31 -0.02 0.00 0.02 10 1 -0.04 -0.03 -0.01 -0.10 0.03 0.31 -0.02 0.00 0.02 11 6 0.04 0.00 0.01 0.02 -0.11 -0.05 0.00 0.00 0.00 12 1 -0.01 0.05 -0.09 0.01 -0.16 -0.12 0.01 -0.03 -0.02 13 1 -0.05 -0.01 0.08 0.03 -0.24 -0.11 -0.01 0.03 0.02 14 6 -0.04 0.00 -0.01 0.02 0.11 -0.05 0.00 0.00 0.00 15 1 0.01 0.05 0.09 0.01 0.16 -0.12 0.01 0.03 -0.02 16 1 0.05 -0.01 -0.08 0.03 0.24 -0.11 -0.01 -0.03 0.02 17 8 -0.10 0.04 0.10 -0.01 0.00 0.00 -0.02 -0.01 -0.05 18 8 0.10 0.04 -0.10 -0.01 0.00 0.00 -0.02 0.01 -0.05 19 6 0.00 -0.12 0.00 0.01 0.00 -0.01 0.12 0.00 0.14 20 1 0.00 0.19 0.00 0.01 0.00 -0.01 -0.61 0.00 0.29 21 1 0.00 0.16 0.00 0.01 0.00 -0.01 0.27 0.00 -0.65 22 1 -0.01 0.01 -0.02 -0.13 0.47 0.10 0.01 -0.02 -0.01 23 1 0.01 0.01 0.02 -0.13 -0.47 0.10 0.01 0.02 -0.01 34 35 36 A A A Frequencies -- 1184.5434 1184.7838 1206.1947 Red. masses -- 1.1409 1.1724 1.8403 Frc consts -- 0.9432 0.9696 1.5775 IR Inten -- 47.0205 0.0018 208.2182 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.01 0.02 -0.03 -0.02 0.00 0.01 0.00 2 6 0.02 0.00 -0.01 -0.04 0.04 0.05 -0.01 0.01 0.00 3 6 0.02 0.00 -0.01 0.04 0.04 -0.05 -0.01 -0.01 0.00 4 6 -0.01 -0.02 0.01 -0.02 -0.03 0.02 0.00 -0.01 0.00 5 6 0.03 -0.01 -0.01 0.00 0.00 0.00 -0.06 0.05 0.05 6 1 0.00 -0.03 -0.05 0.00 0.00 0.01 -0.31 0.31 0.18 7 6 0.03 0.01 -0.01 0.00 0.00 0.00 -0.06 -0.05 0.05 8 1 0.00 0.03 -0.05 0.00 0.00 -0.01 -0.31 -0.31 0.18 9 1 0.18 0.02 -0.37 0.29 0.05 -0.46 0.10 0.00 -0.18 10 1 0.18 -0.02 -0.37 -0.29 0.05 0.46 0.10 0.00 -0.18 11 6 -0.01 0.02 0.00 -0.01 0.01 0.01 0.02 0.00 -0.01 12 1 -0.06 0.28 0.19 -0.01 0.06 0.04 0.02 -0.01 -0.02 13 1 0.02 -0.03 -0.05 -0.01 0.10 0.05 -0.07 0.27 0.20 14 6 -0.01 -0.02 0.00 0.01 0.01 -0.01 0.02 0.00 -0.01 15 1 -0.06 -0.28 0.19 0.01 0.06 -0.04 0.02 0.01 -0.02 16 1 0.02 0.03 -0.05 0.01 0.10 -0.05 -0.07 -0.27 0.20 17 8 -0.03 0.00 0.02 0.00 0.00 0.00 0.10 -0.02 -0.08 18 8 -0.03 0.00 0.02 0.00 0.00 0.00 0.10 0.02 -0.08 19 6 0.04 0.00 -0.01 0.00 0.00 0.00 -0.09 0.00 0.06 20 1 -0.05 0.00 0.01 0.00 0.02 0.00 0.03 0.00 0.03 21 1 0.04 0.00 -0.06 0.00 -0.02 0.00 -0.09 0.00 0.09 22 1 -0.17 0.38 0.15 0.16 -0.36 -0.15 -0.10 0.23 0.09 23 1 -0.17 -0.38 0.15 -0.16 -0.36 0.15 -0.10 -0.23 0.09 37 38 39 A A A Frequencies -- 1208.1325 1236.3043 1298.8964 Red. masses -- 1.0528 1.1806 1.0918 Frc consts -- 0.9054 1.0631 1.0852 IR Inten -- 0.0166 22.3005 3.1959 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 2 6 0.00 0.00 0.00 -0.04 0.01 -0.02 0.02 0.00 0.01 3 6 0.00 0.00 0.00 -0.04 -0.01 -0.02 -0.02 0.00 -0.01 4 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 5 6 0.00 0.00 0.01 0.01 -0.01 -0.03 -0.01 0.01 0.01 6 1 -0.02 0.03 0.02 0.21 -0.15 -0.07 0.03 -0.05 -0.02 7 6 0.00 0.00 -0.01 0.01 0.01 -0.03 0.01 0.01 -0.01 8 1 0.02 0.03 -0.02 0.21 0.15 -0.07 -0.03 -0.05 0.02 9 1 -0.01 0.00 0.01 0.10 -0.02 -0.03 -0.01 -0.01 0.04 10 1 0.01 0.00 -0.01 0.10 0.02 -0.03 0.01 -0.01 -0.04 11 6 0.00 0.00 0.00 0.04 0.00 0.00 -0.05 -0.01 -0.02 12 1 0.00 0.01 0.00 0.06 -0.22 -0.21 0.07 -0.40 -0.14 13 1 0.00 -0.01 0.00 -0.10 0.41 0.33 -0.04 0.51 0.21 14 6 0.00 0.00 0.00 0.04 0.00 0.00 0.05 -0.01 0.02 15 1 0.00 0.01 0.00 0.06 0.22 -0.21 -0.07 -0.40 0.14 16 1 0.00 -0.01 0.00 -0.10 -0.41 0.33 0.04 0.51 -0.21 17 8 -0.02 -0.01 -0.02 -0.03 0.01 0.03 0.00 0.00 0.00 18 8 0.02 -0.01 0.02 -0.03 -0.01 0.03 0.00 0.00 0.00 19 6 0.00 0.03 0.00 0.02 0.00 -0.02 0.00 0.00 0.00 20 1 0.00 0.70 0.00 0.02 0.00 -0.02 0.00 0.03 0.00 21 1 0.00 -0.71 0.00 0.02 0.00 -0.02 0.00 0.00 0.00 22 1 0.00 0.01 0.00 -0.05 0.14 0.05 -0.02 0.02 0.00 23 1 0.00 0.01 0.00 -0.05 -0.14 0.05 0.02 0.02 0.00 40 41 42 A A A Frequencies -- 1307.2836 1318.7116 1371.3559 Red. masses -- 1.2656 1.9468 1.3132 Frc consts -- 1.2743 1.9947 1.4551 IR Inten -- 0.0002 6.0248 0.8590 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.05 0.05 0.05 0.02 -0.04 -0.02 2 6 0.00 0.00 0.00 0.05 0.02 -0.10 0.02 -0.01 -0.03 3 6 0.00 0.00 0.00 0.05 -0.02 -0.10 -0.02 -0.01 0.03 4 6 0.00 0.00 0.00 -0.05 -0.05 0.05 -0.02 -0.04 0.02 5 6 0.06 -0.06 -0.05 0.02 -0.03 0.01 0.00 0.00 0.00 6 1 -0.38 0.46 0.23 -0.16 0.08 0.04 0.00 0.00 0.00 7 6 -0.06 -0.06 0.05 0.02 0.03 0.01 0.00 0.00 0.00 8 1 0.38 0.46 -0.23 -0.16 -0.08 0.04 0.00 0.00 0.00 9 1 0.00 0.00 0.00 -0.02 -0.02 -0.02 0.17 -0.01 -0.28 10 1 0.00 0.00 0.00 -0.02 0.02 -0.02 -0.17 -0.01 0.28 11 6 0.00 0.00 -0.01 -0.01 0.12 0.08 -0.02 0.08 0.06 12 1 0.01 -0.04 -0.01 0.09 -0.42 -0.34 0.06 -0.36 -0.27 13 1 -0.01 0.05 0.03 0.07 -0.23 -0.17 0.08 -0.24 -0.18 14 6 0.00 0.00 0.01 -0.01 -0.12 0.08 0.02 0.08 -0.06 15 1 -0.01 -0.04 0.01 0.09 0.42 -0.34 -0.06 -0.36 0.27 16 1 0.01 0.05 -0.03 0.07 0.23 -0.17 -0.08 -0.24 0.18 17 8 -0.01 0.03 0.03 0.00 -0.01 0.00 0.00 0.00 0.00 18 8 0.01 0.03 -0.03 0.00 0.01 0.00 0.00 0.00 0.00 19 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 -0.28 0.00 0.01 0.00 0.00 0.00 -0.02 0.00 21 1 0.00 -0.25 0.00 0.01 0.00 -0.03 0.00 -0.03 0.00 22 1 -0.01 0.01 0.00 -0.09 0.14 0.09 -0.11 0.24 0.09 23 1 0.01 0.01 0.00 -0.09 -0.14 0.09 0.11 0.24 -0.09 43 44 45 A A A Frequencies -- 1403.4386 1453.8212 1464.5508 Red. masses -- 1.5892 2.5662 1.3329 Frc consts -- 1.8442 3.1957 1.6844 IR Inten -- 2.7746 81.0475 4.2217 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.06 0.00 0.03 -0.06 -0.03 0.00 0.00 0.00 2 6 -0.04 -0.04 0.09 -0.02 0.05 0.08 0.00 0.00 0.00 3 6 0.04 -0.04 -0.09 -0.02 -0.05 0.08 0.00 0.00 0.00 4 6 0.01 0.06 0.00 0.03 0.06 -0.03 0.00 0.00 0.00 5 6 0.00 0.00 0.00 -0.07 0.21 0.01 -0.04 0.03 0.03 6 1 -0.01 0.00 -0.01 0.39 -0.15 -0.17 0.10 -0.14 -0.05 7 6 0.00 0.00 0.00 -0.07 -0.21 0.01 0.04 0.03 -0.03 8 1 0.01 0.00 0.01 0.39 0.15 -0.17 -0.10 -0.14 0.05 9 1 -0.21 -0.05 0.30 0.04 -0.03 -0.27 0.01 0.00 0.00 10 1 0.21 -0.05 -0.30 0.04 0.03 -0.27 -0.01 0.00 0.00 11 6 -0.03 0.05 0.09 -0.01 0.07 0.00 0.00 -0.01 0.00 12 1 0.01 -0.24 -0.16 0.07 -0.20 -0.11 -0.02 0.05 0.00 13 1 0.07 -0.16 -0.11 0.02 -0.24 -0.17 0.02 0.02 -0.01 14 6 0.03 0.05 -0.09 -0.01 -0.07 0.00 0.00 -0.01 0.00 15 1 -0.01 -0.24 0.16 0.07 0.20 -0.11 0.02 0.05 0.00 16 1 -0.07 -0.16 0.11 0.02 0.24 -0.17 -0.02 0.02 0.01 17 8 0.00 0.00 0.00 0.02 0.03 0.00 -0.04 -0.02 0.03 18 8 0.00 0.00 0.00 0.02 -0.03 0.00 0.04 -0.02 -0.03 19 6 0.00 0.01 0.00 -0.02 0.00 0.02 0.00 0.12 0.00 20 1 0.00 -0.04 0.00 0.02 0.00 0.01 0.00 -0.70 0.00 21 1 0.00 -0.04 0.00 -0.02 0.00 -0.01 0.00 -0.64 0.00 22 1 0.20 -0.39 -0.16 -0.05 0.07 0.00 0.00 0.01 0.01 23 1 -0.20 -0.39 0.16 -0.05 -0.07 0.00 0.00 0.01 -0.01 46 47 48 A A A Frequencies -- 1482.8111 1521.1473 1540.2829 Red. masses -- 1.9114 1.1015 1.2956 Frc consts -- 2.4761 1.5017 1.8111 IR Inten -- 17.0266 1.3330 6.2108 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.11 -0.03 -0.02 0.01 0.02 -0.02 0.06 0.02 2 6 -0.09 0.00 0.12 0.01 -0.01 -0.01 0.02 -0.02 -0.02 3 6 -0.09 0.00 0.12 -0.01 -0.01 0.01 0.02 0.02 -0.02 4 6 0.02 -0.11 -0.03 0.02 0.01 -0.02 -0.02 -0.06 0.02 5 6 0.01 -0.07 0.00 0.00 0.00 0.00 -0.01 0.06 0.01 6 1 -0.11 0.04 0.06 0.01 -0.01 0.00 0.06 -0.03 -0.05 7 6 0.01 0.07 0.00 0.00 0.00 0.00 -0.01 -0.06 0.01 8 1 -0.11 -0.04 0.06 -0.01 -0.01 0.00 0.06 0.03 -0.05 9 1 0.30 0.00 -0.41 0.02 -0.01 -0.02 0.00 0.02 0.03 10 1 0.30 0.00 -0.41 -0.02 -0.01 0.02 0.00 -0.02 0.03 11 6 0.01 0.03 -0.01 0.01 0.04 -0.04 -0.01 -0.04 0.05 12 1 0.01 -0.09 -0.17 0.23 -0.26 0.37 -0.23 0.26 -0.34 13 1 0.06 -0.05 -0.10 -0.36 -0.25 0.21 0.35 0.26 -0.18 14 6 0.01 -0.03 -0.01 -0.01 0.04 0.04 -0.01 0.04 0.05 15 1 0.01 0.09 -0.17 -0.23 -0.26 -0.37 -0.23 -0.26 -0.34 16 1 0.06 0.05 -0.10 0.36 -0.25 -0.21 0.35 -0.26 -0.18 17 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.01 0.00 18 8 0.00 0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 19 6 0.01 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 20 1 -0.01 0.00 0.00 0.00 -0.02 0.00 -0.09 0.00 0.02 21 1 0.00 0.00 0.01 0.00 -0.03 0.00 -0.01 0.00 0.08 22 1 0.20 -0.23 -0.18 0.02 -0.06 -0.01 0.03 -0.05 -0.02 23 1 0.20 0.23 -0.18 -0.02 -0.06 0.01 0.03 0.05 -0.02 49 50 51 A A A Frequencies -- 1559.5854 1583.0469 1601.7119 Red. masses -- 2.9908 1.0960 3.6475 Frc consts -- 4.2860 1.6183 5.5133 IR Inten -- 8.0770 7.1231 1.9659 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.22 0.05 0.00 0.00 0.00 -0.16 0.12 0.16 2 6 0.05 -0.08 -0.06 0.00 0.00 0.00 0.14 -0.08 -0.17 3 6 0.05 0.08 -0.06 0.00 0.00 0.00 -0.14 -0.08 0.17 4 6 -0.07 -0.22 0.05 0.00 0.00 0.00 0.16 0.12 -0.16 5 6 0.00 0.13 0.01 0.01 0.00 0.00 0.01 0.00 0.00 6 1 0.09 -0.06 -0.14 0.00 0.00 -0.01 -0.02 0.00 -0.01 7 6 0.00 -0.13 0.01 0.01 0.00 0.00 -0.01 0.00 0.00 8 1 0.09 0.06 -0.14 0.00 0.00 -0.01 0.02 0.00 0.01 9 1 0.06 0.09 -0.02 0.00 0.00 0.00 0.14 -0.10 -0.25 10 1 0.06 -0.09 -0.02 0.00 0.00 0.00 -0.14 -0.10 0.25 11 6 0.01 -0.01 -0.03 0.00 -0.01 0.00 0.02 0.00 -0.03 12 1 0.14 -0.07 0.37 -0.03 0.04 -0.03 -0.04 0.01 -0.23 13 1 -0.28 -0.08 0.22 0.04 0.03 -0.03 0.11 0.06 -0.09 14 6 0.01 0.01 -0.03 0.00 0.01 0.00 -0.02 0.00 0.03 15 1 0.14 0.07 0.37 -0.03 -0.04 -0.03 0.04 0.01 0.23 16 1 -0.28 0.09 0.22 0.04 -0.03 -0.03 -0.11 0.07 0.09 17 8 0.00 0.01 0.00 0.00 0.01 0.01 0.00 0.00 0.00 18 8 0.00 -0.01 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 19 6 -0.01 0.00 0.01 -0.06 0.00 0.06 0.00 0.00 0.00 20 1 0.03 0.00 0.00 0.70 0.00 -0.12 0.00 0.00 0.00 21 1 0.00 0.00 -0.04 0.09 0.00 -0.68 0.00 0.00 0.00 22 1 0.15 -0.21 -0.10 0.00 0.00 0.00 0.09 -0.45 -0.04 23 1 0.15 0.21 -0.10 0.00 0.00 0.00 -0.09 -0.45 0.04 52 53 54 A A A Frequencies -- 3017.4177 3020.9053 3036.3405 Red. masses -- 1.0737 1.0553 1.0695 Frc consts -- 5.7595 5.6743 5.8096 IR Inten -- 20.5769 106.6225 72.4742 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 -0.01 0.01 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 1 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 9 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 10 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 11 6 0.03 -0.02 0.04 0.00 0.00 0.00 -0.02 0.02 -0.04 12 1 0.12 0.04 -0.02 0.04 0.01 -0.01 -0.19 -0.07 0.04 13 1 -0.46 0.22 -0.47 -0.02 0.01 -0.01 0.45 -0.21 0.45 14 6 -0.03 -0.02 -0.04 0.00 0.00 0.00 -0.02 -0.02 -0.04 15 1 -0.12 0.04 0.02 0.04 -0.01 -0.01 -0.19 0.07 0.04 16 1 0.46 0.22 0.47 -0.02 -0.01 -0.01 0.45 0.21 0.45 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.03 0.00 -0.06 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.19 0.00 0.82 0.01 0.00 0.05 21 1 0.00 0.00 0.00 -0.52 0.00 -0.11 -0.01 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3061.2199 3069.1127 3087.3805 Red. masses -- 1.1153 1.0900 1.0936 Frc consts -- 6.1577 6.0495 6.1418 IR Inten -- 86.5357 7.6582 35.9174 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 -0.03 0.00 10 1 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 0.03 0.00 11 6 0.00 0.00 0.00 -0.06 -0.02 0.01 -0.06 -0.02 0.00 12 1 0.06 0.02 -0.02 0.62 0.25 -0.18 0.60 0.24 -0.18 13 1 0.00 0.00 0.00 0.07 -0.04 0.08 0.12 -0.07 0.14 14 6 0.00 0.00 0.00 0.06 -0.02 -0.01 -0.06 0.02 0.00 15 1 0.06 -0.02 -0.02 -0.62 0.25 0.18 0.60 -0.24 -0.18 16 1 0.00 0.00 0.00 -0.07 -0.04 -0.08 0.12 0.07 0.14 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 -0.08 0.00 -0.06 0.00 0.00 0.00 0.01 0.00 0.01 20 1 0.09 0.00 0.50 0.00 0.00 0.00 -0.02 0.00 -0.09 21 1 0.84 0.00 0.15 0.00 0.00 0.00 -0.05 0.00 -0.01 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3153.4892 3159.2505 3171.8837 Red. masses -- 1.0839 1.0873 1.0922 Frc consts -- 6.3509 6.3937 6.4743 IR Inten -- 4.9198 5.7972 49.5596 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 -0.03 -0.01 -0.01 0.02 0.02 0.02 -0.03 2 6 0.01 -0.04 0.00 -0.01 0.05 0.00 -0.01 0.04 0.00 3 6 -0.01 -0.04 0.00 -0.01 -0.05 0.00 0.01 0.04 0.00 4 6 -0.02 0.02 0.03 -0.01 0.01 0.02 -0.02 0.02 0.03 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.05 0.50 0.04 0.07 0.63 0.06 -0.05 -0.49 -0.04 10 1 -0.05 0.50 -0.04 0.07 -0.63 0.06 0.05 -0.49 0.04 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.02 0.01 -0.01 0.03 0.01 -0.01 -0.01 0.00 0.01 13 1 0.00 0.00 0.00 -0.01 0.00 -0.01 0.01 0.00 0.01 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.02 0.01 0.01 0.03 -0.01 -0.01 0.01 0.00 -0.01 16 1 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.00 -0.01 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 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 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.25 -0.25 0.35 0.15 0.15 -0.21 -0.25 -0.25 0.36 23 1 0.25 -0.25 -0.35 0.15 -0.15 -0.21 0.25 -0.25 -0.36 61 62 63 A A A Frequencies -- 3185.8077 3290.9068 3307.6454 Red. masses -- 1.0972 1.0899 1.1012 Frc consts -- 6.5611 6.9545 7.0986 IR Inten -- 30.7685 0.0857 1.5879 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.03 0.03 0.04 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.02 0.04 -0.05 0.02 0.04 -0.05 6 1 0.00 0.00 0.00 -0.18 -0.43 0.53 -0.18 -0.43 0.53 7 6 0.00 0.00 0.00 -0.02 0.04 0.05 0.02 -0.04 -0.05 8 1 0.00 0.00 0.00 0.18 -0.43 -0.53 -0.18 0.43 0.53 9 1 -0.03 -0.30 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.03 0.30 -0.02 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 -0.02 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.02 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 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 0.00 0.00 0.00 0.00 0.00 -0.01 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 22 1 0.32 0.32 -0.45 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.32 -0.32 -0.45 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 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 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 6 and mass 12.00000 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 8 and mass 15.99491 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 6 and mass 12.00000 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 -- 944.861361782.018161902.34698 X 0.99987 0.00000 -0.01599 Y 0.00000 1.00000 0.00003 Z 0.01599 -0.00003 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) 0.09167 0.04860 0.04553 Rotational constants (GHZ): 1.91006 1.01275 0.94869 1 imaginary frequencies ignored. Zero-point vibrational energy 509190.0 (Joules/Mol) 121.69933 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 141.76 177.48 194.44 249.00 287.90 (Kelvin) 351.43 400.51 531.86 730.64 776.19 853.07 856.99 1017.78 1072.97 1126.41 1168.28 1201.27 1208.83 1231.09 1260.12 1330.58 1364.94 1383.92 1384.81 1448.96 1456.18 1470.77 1515.94 1541.14 1575.90 1599.13 1666.39 1704.29 1704.64 1735.44 1738.23 1778.76 1868.82 1880.89 1897.33 1973.07 2019.23 2091.72 2107.16 2133.43 2188.59 2216.12 2243.89 2277.65 2304.50 4341.39 4346.40 4368.61 4404.41 4415.76 4442.05 4537.16 4545.45 4563.63 4583.66 4734.88 4758.96 Zero-point correction= 0.193940 (Hartree/Particle) Thermal correction to Energy= 0.203260 Thermal correction to Enthalpy= 0.204204 Thermal correction to Gibbs Free Energy= 0.159506 Sum of electronic and zero-point Energies= -500.294729 Sum of electronic and thermal Energies= -500.285409 Sum of electronic and thermal Enthalpies= -500.284465 Sum of electronic and thermal Free Energies= -500.329163 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.548 36.599 94.076 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.550 Vibrational 125.770 30.638 23.558 Vibration 1 0.604 1.950 3.483 Vibration 2 0.610 1.930 3.047 Vibration 3 0.613 1.918 2.872 Vibration 4 0.627 1.876 2.402 Vibration 5 0.638 1.840 2.132 Vibration 6 0.660 1.772 1.772 Vibration 7 0.679 1.714 1.544 Vibration 8 0.742 1.535 1.081 Vibration 9 0.863 1.233 0.639 Vibration 10 0.895 1.163 0.566 Vibration 11 0.950 1.047 0.462 Vibration 12 0.953 1.041 0.457 Q Log10(Q) Ln(Q) Total Bot 0.429105D-73 -73.367437 -168.934766 Total V=0 0.689737D+16 15.838684 36.469917 Vib (Bot) 0.908558D-87 -87.041648 -200.420800 Vib (Bot) 1 0.208351D+01 0.318796 0.734055 Vib (Bot) 2 0.165535D+01 0.218891 0.504015 Vib (Bot) 3 0.150653D+01 0.177979 0.409812 Vib (Bot) 4 0.116328D+01 0.065685 0.151246 Vib (Bot) 5 0.996426D+00 -0.001555 -0.003581 Vib (Bot) 6 0.801193D+00 -0.096263 -0.221653 Vib (Bot) 7 0.691257D+00 -0.160361 -0.369244 Vib (Bot) 8 0.492613D+00 -0.307494 -0.708031 Vib (Bot) 9 0.321388D+00 -0.492970 -1.135105 Vib (Bot) 10 0.293827D+00 -0.531909 -1.224765 Vib (Bot) 11 0.253674D+00 -0.595724 -1.371706 Vib (Bot) 12 0.251811D+00 -0.598925 -1.379076 Vib (V=0) 0.146040D+03 2.164473 4.983883 Vib (V=0) 1 0.264267D+01 0.422042 0.971788 Vib (V=0) 2 0.222922D+01 0.348153 0.801651 Vib (V=0) 3 0.208734D+01 0.319593 0.735890 Vib (V=0) 4 0.176619D+01 0.247036 0.568823 Vib (V=0) 5 0.161484D+01 0.208129 0.479235 Vib (V=0) 6 0.144441D+01 0.159691 0.367701 Vib (V=0) 7 0.135313D+01 0.131340 0.302423 Vib (V=0) 8 0.120190D+01 0.079869 0.183906 Vib (V=0) 9 0.109438D+01 0.039169 0.090190 Vib (V=0) 10 0.107994D+01 0.033401 0.076909 Vib (V=0) 11 0.106067D+01 0.025580 0.058900 Vib (V=0) 12 0.105983D+01 0.025236 0.058108 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.640666D+06 5.806631 13.370263 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004011 0.000001907 0.000004990 2 6 0.000003096 -0.000004001 -0.000001473 3 6 -0.000004746 -0.000000509 0.000000988 4 6 0.000004092 0.000000509 -0.000001702 5 6 -0.000002533 0.000001418 -0.000002289 6 1 0.000001466 -0.000000695 0.000000953 7 6 0.000008749 -0.000002866 0.000000825 8 1 0.000000567 -0.000000688 -0.000000761 9 1 0.000001474 -0.000000173 -0.000001225 10 1 -0.000001389 -0.000000322 -0.000001617 11 6 0.000000431 0.000000042 0.000003968 12 1 0.000000873 -0.000000955 -0.000002317 13 1 -0.000001438 -0.000000285 0.000001294 14 6 -0.000000363 0.000001171 -0.000001321 15 1 -0.000000158 0.000000812 0.000002592 16 1 0.000001365 0.000000500 -0.000000284 17 8 -0.000002127 -0.000002646 -0.000002267 18 8 -0.000000771 0.000003967 0.000001807 19 6 -0.000003334 0.000001413 0.000000371 20 1 -0.000000297 0.000000538 -0.000001437 21 1 0.000000344 0.000000603 -0.000000155 22 1 -0.000000765 -0.000000060 -0.000000686 23 1 -0.000000526 0.000000321 -0.000000252 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008749 RMS 0.000002160 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000004785 RMS 0.000000892 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 --- -0.03189 0.00087 0.00111 0.00176 0.00430 Eigenvalues --- 0.00508 0.01274 0.01368 0.01441 0.01594 Eigenvalues --- 0.01688 0.01857 0.02067 0.02137 0.02234 Eigenvalues --- 0.02574 0.02661 0.03099 0.03272 0.03677 Eigenvalues --- 0.03991 0.04145 0.04595 0.04650 0.04939 Eigenvalues --- 0.05186 0.05246 0.05743 0.05913 0.06425 Eigenvalues --- 0.06813 0.07163 0.08898 0.09283 0.11253 Eigenvalues --- 0.11861 0.12445 0.12617 0.15481 0.16307 Eigenvalues --- 0.18369 0.18745 0.23372 0.24269 0.26917 Eigenvalues --- 0.27588 0.29672 0.30155 0.30786 0.32287 Eigenvalues --- 0.32448 0.32888 0.34623 0.35303 0.35333 Eigenvalues --- 0.35475 0.35567 0.36577 0.38194 0.38371 Eigenvalues --- 0.41332 0.41741 0.43946 Eigenvectors required to have negative eigenvalues: R8 R4 D60 D58 D67 1 0.56541 0.56535 0.16959 -0.16958 -0.14496 D63 D54 D56 R13 D33 1 0.14494 0.11839 -0.11836 -0.11436 0.11054 Angle between quadratic step and forces= 74.77 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00009148 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62031 0.00000 0.00000 -0.00001 -0.00001 2.62029 R2 2.66027 0.00000 0.00000 0.00000 0.00000 2.66027 R3 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R4 4.37608 0.00000 0.00000 -0.00018 -0.00018 4.37590 R5 2.05805 0.00000 0.00000 0.00000 0.00000 2.05804 R6 2.86316 0.00000 0.00000 0.00000 0.00000 2.86316 R7 2.62030 0.00000 0.00000 0.00000 0.00000 2.62029 R8 4.37568 0.00000 0.00000 0.00021 0.00021 4.37589 R9 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R10 2.86317 0.00000 0.00000 0.00000 0.00000 2.86316 R11 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R12 2.03575 0.00000 0.00000 0.00000 0.00000 2.03574 R13 2.62525 0.00000 0.00000 0.00000 0.00000 2.62525 R14 2.63220 0.00000 0.00000 0.00001 0.00001 2.63220 R15 2.03574 0.00000 0.00000 0.00000 0.00000 2.03574 R16 2.63220 0.00000 0.00000 0.00001 0.00001 2.63220 R17 2.07029 0.00000 0.00000 0.00000 0.00000 2.07028 R18 2.07660 0.00000 0.00000 0.00000 0.00000 2.07660 R19 2.94453 0.00000 0.00000 0.00001 0.00001 2.94454 R20 4.44126 0.00000 0.00000 -0.00010 -0.00010 4.44116 R21 2.07028 0.00000 0.00000 0.00000 0.00000 2.07028 R22 2.07659 0.00000 0.00000 0.00000 0.00000 2.07660 R23 4.44079 0.00000 0.00000 0.00037 0.00037 4.44116 R24 2.69178 0.00000 0.00000 0.00002 0.00002 2.69179 R25 2.69180 0.00000 0.00000 0.00000 0.00000 2.69179 R26 2.07618 0.00000 0.00000 0.00000 0.00000 2.07618 R27 2.07491 0.00000 0.00000 0.00000 0.00000 2.07491 A1 2.06742 0.00000 0.00000 -0.00001 -0.00001 2.06741 A2 2.09938 0.00000 0.00000 0.00000 0.00000 2.09938 A3 2.09054 0.00000 0.00000 -0.00001 -0.00001 2.09053 A4 1.72733 0.00000 0.00000 0.00000 0.00000 1.72733 A5 2.08081 0.00000 0.00000 0.00000 0.00000 2.08081 A6 2.09881 0.00000 0.00000 -0.00003 -0.00003 2.09878 A7 1.73932 0.00000 0.00000 -0.00008 -0.00008 1.73924 A8 1.63566 0.00000 0.00000 0.00012 0.00012 1.63578 A9 2.01643 0.00000 0.00000 0.00001 0.00001 2.01644 A10 1.72739 0.00000 0.00000 -0.00005 -0.00005 1.72734 A11 2.08083 0.00000 0.00000 -0.00002 -0.00002 2.08081 A12 2.09873 0.00000 0.00000 0.00004 0.00004 2.09878 A13 1.73921 0.00000 0.00000 0.00003 0.00003 1.73924 A14 1.63585 0.00000 0.00000 -0.00007 -0.00007 1.63579 A15 2.01642 0.00000 0.00000 0.00002 0.00002 2.01644 A16 2.06740 0.00000 0.00000 0.00001 0.00001 2.06741 A17 2.09054 0.00000 0.00000 -0.00001 -0.00001 2.09053 A18 2.09939 0.00000 0.00000 -0.00001 -0.00001 2.09938 A19 1.54415 0.00000 0.00000 -0.00002 -0.00002 1.54413 A20 1.86428 0.00000 0.00000 0.00002 0.00002 1.86429 A21 1.86556 0.00000 0.00000 0.00001 0.00001 1.86557 A22 2.21855 0.00000 0.00000 -0.00001 -0.00001 2.21853 A23 1.99453 0.00000 0.00000 0.00000 0.00000 1.99452 A24 1.90227 0.00000 0.00000 0.00001 0.00001 1.90228 A25 1.86432 0.00000 0.00000 -0.00002 -0.00002 1.86430 A26 1.54419 0.00000 0.00000 -0.00005 -0.00005 1.54414 A27 1.86551 0.00000 0.00000 0.00006 0.00006 1.86557 A28 2.21851 0.00000 0.00000 0.00002 0.00002 2.21853 A29 1.90229 0.00000 0.00000 -0.00001 -0.00001 1.90228 A30 1.99452 0.00000 0.00000 0.00000 0.00000 1.99452 A31 1.91103 0.00000 0.00000 -0.00004 -0.00004 1.91100 A32 1.87943 0.00000 0.00000 0.00004 0.00004 1.87947 A33 1.96753 0.00000 0.00000 -0.00001 -0.00001 1.96752 A34 1.84428 0.00000 0.00000 -0.00001 -0.00001 1.84427 A35 1.94891 0.00000 0.00000 0.00002 0.00002 1.94893 A36 1.90728 0.00000 0.00000 0.00000 0.00000 1.90728 A37 2.15558 0.00000 0.00000 0.00010 0.00010 2.15568 A38 1.96751 0.00000 0.00000 0.00001 0.00001 1.96752 A39 1.91096 0.00000 0.00000 0.00003 0.00004 1.91100 A40 1.87951 0.00000 0.00000 -0.00004 -0.00004 1.87947 A41 1.94893 0.00000 0.00000 0.00000 0.00000 1.94893 A42 1.90729 0.00000 0.00000 -0.00001 -0.00001 1.90728 A43 1.84427 0.00000 0.00000 0.00000 0.00000 1.84427 A44 2.15582 0.00000 0.00000 -0.00014 -0.00014 2.15568 A45 1.86545 0.00000 0.00000 0.00000 0.00000 1.86544 A46 1.86545 0.00000 0.00000 -0.00001 -0.00001 1.86544 A47 1.87432 0.00000 0.00000 0.00000 0.00000 1.87432 A48 1.91789 0.00000 0.00000 0.00000 0.00000 1.91789 A49 1.91615 0.00000 0.00000 0.00000 0.00000 1.91615 A50 1.91789 0.00000 0.00000 0.00000 0.00000 1.91789 A51 1.91615 0.00000 0.00000 0.00000 0.00000 1.91615 A52 1.92092 0.00000 0.00000 0.00000 0.00000 1.92092 A53 1.05556 0.00000 0.00000 -0.00003 -0.00003 1.05553 A54 1.82401 0.00000 0.00000 -0.00003 -0.00003 1.82398 A55 1.82385 0.00000 0.00000 0.00013 0.00013 1.82398 D1 -1.13874 0.00000 0.00000 -0.00009 -0.00009 -1.13883 D2 -2.99630 0.00000 0.00000 0.00001 0.00001 -2.99629 D3 0.60087 0.00000 0.00000 0.00005 0.00005 0.60092 D4 1.76007 0.00000 0.00000 -0.00014 -0.00014 1.75993 D5 -0.09749 0.00000 0.00000 -0.00004 -0.00004 -0.09753 D6 -2.78350 0.00000 0.00000 0.00000 0.00000 -2.78350 D7 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D8 2.90004 0.00000 0.00000 -0.00002 -0.00002 2.90002 D9 -2.90010 0.00000 0.00000 0.00007 0.00007 -2.90002 D10 -0.00004 0.00000 0.00000 0.00003 0.00003 0.00000 D11 -1.25628 0.00000 0.00000 0.00006 0.00006 -1.25622 D12 0.98647 0.00000 0.00000 0.00005 0.00005 0.98652 D13 3.02073 0.00000 0.00000 0.00007 0.00007 3.02080 D14 0.87098 0.00000 0.00000 0.00004 0.00004 0.87102 D15 3.11373 0.00000 0.00000 0.00003 0.00003 3.11376 D16 -1.13520 0.00000 0.00000 0.00005 0.00005 -1.13514 D17 2.90764 0.00000 0.00000 0.00007 0.00007 2.90771 D18 -1.13279 0.00000 0.00000 0.00005 0.00005 -1.13274 D19 0.90146 0.00000 0.00000 0.00008 0.00008 0.90154 D20 -0.56900 0.00000 0.00000 -0.00021 -0.00021 -0.56920 D21 -2.74980 0.00000 0.00000 -0.00023 -0.00023 -2.75003 D22 1.53621 0.00000 0.00000 -0.00024 -0.00024 1.53598 D23 1.22232 0.00000 0.00000 -0.00014 -0.00014 1.22219 D24 -0.95848 0.00000 0.00000 -0.00016 -0.00016 -0.95864 D25 -2.95565 0.00000 0.00000 -0.00016 -0.00016 -2.95581 D26 3.01217 0.00000 0.00000 -0.00017 -0.00017 3.01200 D27 0.83137 0.00000 0.00000 -0.00019 -0.00019 0.83118 D28 -1.16580 0.00000 0.00000 -0.00020 -0.00020 -1.16600 D29 1.13888 0.00000 0.00000 -0.00005 -0.00005 1.13883 D30 -1.75991 0.00000 0.00000 -0.00001 -0.00001 -1.75993 D31 2.99635 0.00000 0.00000 -0.00005 -0.00005 2.99630 D32 0.09755 0.00000 0.00000 -0.00001 -0.00001 0.09754 D33 -0.60098 0.00000 0.00000 0.00005 0.00005 -0.60093 D34 2.78341 0.00000 0.00000 0.00009 0.00009 2.78350 D35 -0.98654 0.00000 0.00000 0.00002 0.00002 -0.98652 D36 1.25619 0.00000 0.00000 0.00002 0.00002 1.25621 D37 -3.02081 0.00000 0.00000 0.00001 0.00001 -3.02080 D38 -3.11380 0.00000 0.00000 0.00005 0.00005 -3.11376 D39 -0.87107 0.00000 0.00000 0.00004 0.00004 -0.87103 D40 1.13511 0.00000 0.00000 0.00004 0.00004 1.13514 D41 1.13270 0.00000 0.00000 0.00004 0.00004 1.13274 D42 -2.90775 0.00000 0.00000 0.00004 0.00004 -2.90771 D43 -0.90157 0.00000 0.00000 0.00003 0.00003 -0.90154 D44 2.75026 0.00000 0.00000 -0.00023 -0.00023 2.75004 D45 -1.53574 0.00000 0.00000 -0.00023 -0.00023 -1.53597 D46 0.56942 0.00000 0.00000 -0.00021 -0.00021 0.56921 D47 0.95877 0.00000 0.00000 -0.00013 -0.00013 0.95864 D48 2.95596 0.00000 0.00000 -0.00014 -0.00014 2.95582 D49 -1.22207 0.00000 0.00000 -0.00012 -0.00012 -1.22219 D50 -0.83104 0.00000 0.00000 -0.00014 -0.00014 -0.83118 D51 1.16614 0.00000 0.00000 -0.00014 -0.00014 1.16600 D52 -3.01188 0.00000 0.00000 -0.00012 -0.00012 -3.01200 D53 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D54 -1.76585 0.00000 0.00000 0.00006 0.00006 -1.76579 D55 2.00972 0.00000 0.00000 0.00003 0.00003 2.00976 D56 1.76582 0.00000 0.00000 -0.00003 -0.00003 1.76578 D57 -0.00005 0.00000 0.00000 0.00004 0.00004 0.00000 D58 -2.50767 0.00000 0.00000 0.00002 0.00002 -2.50765 D59 -2.00971 0.00000 0.00000 -0.00005 -0.00005 -2.00976 D60 2.50761 0.00000 0.00000 0.00003 0.00003 2.50764 D61 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D62 -1.91000 0.00000 0.00000 -0.00001 -0.00001 -1.91001 D63 2.69579 0.00000 0.00000 0.00001 0.00001 2.69580 D64 0.09890 0.00000 0.00000 0.00003 0.00003 0.09892 D65 1.91004 0.00000 0.00000 -0.00004 -0.00004 1.91001 D66 -0.09889 0.00000 0.00000 -0.00004 -0.00004 -0.09893 D67 -2.69573 0.00000 0.00000 -0.00007 -0.00007 -2.69579 D68 -1.77111 0.00000 0.00000 -0.00013 -0.00013 -1.77124 D69 2.49239 0.00000 0.00000 -0.00015 -0.00015 2.49224 D70 0.42048 0.00000 0.00000 -0.00016 -0.00016 0.42032 D71 -0.00027 0.00000 0.00000 0.00027 0.00027 0.00000 D72 2.15967 0.00000 0.00000 0.00032 0.00032 2.15999 D73 -2.08950 0.00000 0.00000 0.00031 0.00031 -2.08919 D74 -2.16031 0.00000 0.00000 0.00031 0.00031 -2.16000 D75 -0.00037 0.00000 0.00000 0.00036 0.00036 0.00000 D76 2.03365 0.00000 0.00000 0.00036 0.00036 2.03401 D77 2.08887 0.00000 0.00000 0.00031 0.00031 2.08918 D78 -2.03437 0.00000 0.00000 0.00036 0.00036 -2.03402 D79 -0.00036 0.00000 0.00000 0.00036 0.00036 0.00000 D80 -0.45445 0.00000 0.00000 0.00002 0.00002 -0.45443 D81 1.26758 0.00000 0.00000 0.00018 0.00018 1.26777 D82 1.77151 0.00000 0.00000 -0.00027 -0.00027 1.77124 D83 -0.42001 0.00000 0.00000 -0.00030 -0.00030 -0.42031 D84 -2.49194 0.00000 0.00000 -0.00030 -0.00029 -2.49223 D85 0.45426 0.00000 0.00000 0.00017 0.00017 0.45443 D86 -1.26805 0.00000 0.00000 0.00027 0.00027 -1.26777 D87 0.15833 0.00000 0.00000 0.00005 0.00005 0.15839 D88 -1.92726 0.00000 0.00000 0.00006 0.00006 -1.92720 D89 2.24086 0.00000 0.00000 0.00006 0.00006 2.24092 D90 -0.15834 0.00000 0.00000 -0.00005 -0.00005 -0.15839 D91 1.92725 0.00000 0.00000 -0.00005 -0.00005 1.92720 D92 -2.24087 0.00000 0.00000 -0.00005 -0.00005 -2.24092 D93 0.48232 0.00000 0.00000 0.00000 0.00000 0.48232 D94 1.57647 0.00000 0.00000 -0.00001 -0.00001 1.57646 D95 -1.57646 0.00000 0.00000 0.00000 0.00000 -1.57646 D96 -0.48231 0.00000 0.00000 -0.00001 -0.00001 -0.48232 D97 2.59452 0.00000 0.00000 0.00000 0.00000 2.59452 D98 -2.59451 0.00000 0.00000 -0.00001 -0.00001 -2.59452 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000500 0.001800 YES RMS Displacement 0.000091 0.001200 YES Predicted change in Energy=-2.468681D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3866 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4078 -DE/DX = 0.0 ! ! R3 R(1,22) 1.0883 -DE/DX = 0.0 ! ! R4 R(2,5) 2.3157 -DE/DX = 0.0 ! ! R5 R(2,10) 1.0891 -DE/DX = 0.0 ! ! R6 R(2,14) 1.5151 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3866 -DE/DX = 0.0 ! ! R8 R(3,7) 2.3155 -DE/DX = 0.0 ! ! R9 R(3,9) 1.0891 -DE/DX = 0.0 ! ! R10 R(3,11) 1.5151 -DE/DX = 0.0 ! ! R11 R(4,23) 1.0883 -DE/DX = 0.0 ! ! R12 R(5,6) 1.0773 -DE/DX = 0.0 ! ! R13 R(5,7) 1.3892 -DE/DX = 0.0 ! ! R14 R(5,18) 1.3929 -DE/DX = 0.0 ! ! R15 R(7,8) 1.0773 -DE/DX = 0.0 ! ! R16 R(7,17) 1.3929 -DE/DX = 0.0 ! ! R17 R(11,12) 1.0955 -DE/DX = 0.0 ! ! R18 R(11,13) 1.0989 -DE/DX = 0.0 ! ! R19 R(11,14) 1.5582 -DE/DX = 0.0 ! ! R20 R(12,20) 2.3502 -DE/DX = 0.0 ! ! R21 R(14,15) 1.0955 -DE/DX = 0.0 ! ! R22 R(14,16) 1.0989 -DE/DX = 0.0 ! ! R23 R(15,20) 2.35 -DE/DX = 0.0 ! ! R24 R(17,19) 1.4244 -DE/DX = 0.0 ! ! R25 R(18,19) 1.4244 -DE/DX = 0.0 ! ! R26 R(19,20) 1.0987 -DE/DX = 0.0 ! ! R27 R(19,21) 1.098 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.4544 -DE/DX = 0.0 ! ! A2 A(2,1,22) 120.2855 -DE/DX = 0.0 ! ! A3 A(4,1,22) 119.7792 -DE/DX = 0.0 ! ! A4 A(1,2,5) 98.9688 -DE/DX = 0.0 ! ! A5 A(1,2,10) 119.2216 -DE/DX = 0.0 ! ! A6 A(1,2,14) 120.2528 -DE/DX = 0.0 ! ! A7 A(5,2,10) 99.6558 -DE/DX = 0.0 ! ! A8 A(5,2,14) 93.7165 -DE/DX = 0.0 ! ! A9 A(10,2,14) 115.5329 -DE/DX = 0.0 ! ! A10 A(4,3,7) 98.9721 -DE/DX = 0.0 ! ! A11 A(4,3,9) 119.2228 -DE/DX = 0.0 ! ! A12 A(4,3,11) 120.2486 -DE/DX = 0.0 ! ! A13 A(7,3,9) 99.6491 -DE/DX = 0.0 ! ! A14 A(7,3,11) 93.7275 -DE/DX = 0.0 ! ! A15 A(9,3,11) 115.5325 -DE/DX = 0.0 ! ! A16 A(1,4,3) 118.4535 -DE/DX = 0.0 ! ! A17 A(1,4,23) 119.7791 -DE/DX = 0.0 ! ! A18 A(3,4,23) 120.2863 -DE/DX = 0.0 ! ! A19 A(2,5,6) 88.4733 -DE/DX = 0.0 ! ! A20 A(2,5,7) 106.8151 -DE/DX = 0.0 ! ! A21 A(2,5,18) 106.8889 -DE/DX = 0.0 ! ! A22 A(6,5,7) 127.1134 -DE/DX = 0.0 ! ! A23 A(6,5,18) 114.2779 -DE/DX = 0.0 ! ! A24 A(7,5,18) 108.9919 -DE/DX = 0.0 ! ! A25 A(3,7,5) 106.8175 -DE/DX = 0.0 ! ! A26 A(3,7,8) 88.4756 -DE/DX = 0.0 ! ! A27 A(3,7,17) 106.886 -DE/DX = 0.0 ! ! A28 A(5,7,8) 127.1113 -DE/DX = 0.0 ! ! A29 A(5,7,17) 108.993 -DE/DX = 0.0 ! ! A30 A(8,7,17) 114.2774 -DE/DX = 0.0 ! ! A31 A(3,11,12) 109.494 -DE/DX = 0.0 ! ! A32 A(3,11,13) 107.6833 -DE/DX = 0.0 ! ! A33 A(3,11,14) 112.7311 -DE/DX = 0.0 ! ! A34 A(12,11,13) 105.6695 -DE/DX = 0.0 ! ! A35 A(12,11,14) 111.6644 -DE/DX = 0.0 ! ! A36 A(13,11,14) 109.2789 -DE/DX = 0.0 ! ! A37 A(11,12,20) 123.5055 -DE/DX = 0.0 ! ! A38 A(2,14,11) 112.7299 -DE/DX = 0.0 ! ! A39 A(2,14,15) 109.49 -DE/DX = 0.0 ! ! A40 A(2,14,16) 107.6878 -DE/DX = 0.0 ! ! A41 A(11,14,15) 111.6655 -DE/DX = 0.0 ! ! A42 A(11,14,16) 109.2795 -DE/DX = 0.0 ! ! A43 A(15,14,16) 105.6688 -DE/DX = 0.0 ! ! A44 A(14,15,20) 123.5195 -DE/DX = 0.0 ! ! A45 A(7,17,19) 106.8821 -DE/DX = 0.0 ! ! A46 A(5,18,19) 106.8825 -DE/DX = 0.0 ! ! A47 A(17,19,18) 107.3905 -DE/DX = 0.0 ! ! A48 A(17,19,20) 109.8869 -DE/DX = 0.0 ! ! A49 A(17,19,21) 109.7874 -DE/DX = 0.0 ! ! A50 A(18,19,20) 109.887 -DE/DX = 0.0 ! ! A51 A(18,19,21) 109.7872 -DE/DX = 0.0 ! ! A52 A(20,19,21) 110.0604 -DE/DX = 0.0 ! ! A53 A(12,20,15) 60.4789 -DE/DX = 0.0 ! ! A54 A(12,20,19) 104.5082 -DE/DX = 0.0 ! ! A55 A(15,20,19) 104.4991 -DE/DX = 0.0 ! ! D1 D(4,1,2,5) -65.2451 -DE/DX = 0.0 ! ! D2 D(4,1,2,10) -171.6755 -DE/DX = 0.0 ! ! D3 D(4,1,2,14) 34.4276 -DE/DX = 0.0 ! ! D4 D(22,1,2,5) 100.8446 -DE/DX = 0.0 ! ! D5 D(22,1,2,10) -5.5857 -DE/DX = 0.0 ! ! D6 D(22,1,2,14) -159.4826 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) -0.0011 -DE/DX = 0.0 ! ! D8 D(2,1,4,23) 166.1601 -DE/DX = 0.0 ! ! D9 D(22,1,4,3) -166.1632 -DE/DX = 0.0 ! ! D10 D(22,1,4,23) -0.002 -DE/DX = 0.0 ! ! D11 D(1,2,5,6) -71.9795 -DE/DX = 0.0 ! ! D12 D(1,2,5,7) 56.5205 -DE/DX = 0.0 ! ! D13 D(1,2,5,18) 173.0749 -DE/DX = 0.0 ! ! D14 D(10,2,5,6) 49.9035 -DE/DX = 0.0 ! ! D15 D(10,2,5,7) 178.4035 -DE/DX = 0.0 ! ! D16 D(10,2,5,18) -65.0421 -DE/DX = 0.0 ! ! D17 D(14,2,5,6) 166.5956 -DE/DX = 0.0 ! ! D18 D(14,2,5,7) -64.9043 -DE/DX = 0.0 ! ! D19 D(14,2,5,18) 51.6501 -DE/DX = 0.0 ! ! D20 D(1,2,14,11) -32.6012 -DE/DX = 0.0 ! ! D21 D(1,2,14,15) -157.5517 -DE/DX = 0.0 ! ! D22 D(1,2,14,16) 88.0186 -DE/DX = 0.0 ! ! D23 D(5,2,14,11) 70.034 -DE/DX = 0.0 ! ! D24 D(5,2,14,15) -54.9166 -DE/DX = 0.0 ! ! D25 D(5,2,14,16) -169.3463 -DE/DX = 0.0 ! ! D26 D(10,2,14,11) 172.5846 -DE/DX = 0.0 ! ! D27 D(10,2,14,15) 47.6341 -DE/DX = 0.0 ! ! D28 D(10,2,14,16) -66.7956 -DE/DX = 0.0 ! ! D29 D(7,3,4,1) 65.2532 -DE/DX = 0.0 ! ! D30 D(7,3,4,23) -100.8356 -DE/DX = 0.0 ! ! D31 D(9,3,4,1) 171.6781 -DE/DX = 0.0 ! ! D32 D(9,3,4,23) 5.5893 -DE/DX = 0.0 ! ! D33 D(11,3,4,1) -34.4335 -DE/DX = 0.0 ! ! D34 D(11,3,4,23) 159.4777 -DE/DX = 0.0 ! ! D35 D(4,3,7,5) -56.5245 -DE/DX = 0.0 ! ! D36 D(4,3,7,8) 71.9746 -DE/DX = 0.0 ! ! D37 D(4,3,7,17) -173.0799 -DE/DX = 0.0 ! ! D38 D(9,3,7,5) -178.4078 -DE/DX = 0.0 ! ! D39 D(9,3,7,8) -49.9087 -DE/DX = 0.0 ! ! D40 D(9,3,7,17) 65.0368 -DE/DX = 0.0 ! ! D41 D(11,3,7,5) 64.899 -DE/DX = 0.0 ! ! D42 D(11,3,7,8) -166.6018 -DE/DX = 0.0 ! ! D43 D(11,3,7,17) -51.6564 -DE/DX = 0.0 ! ! D44 D(4,3,11,12) 157.5786 -DE/DX = 0.0 ! ! D45 D(4,3,11,13) -87.9913 -DE/DX = 0.0 ! ! D46 D(4,3,11,14) 32.6254 -DE/DX = 0.0 ! ! D47 D(7,3,11,12) 54.9336 -DE/DX = 0.0 ! ! D48 D(7,3,11,13) 169.3638 -DE/DX = 0.0 ! ! D49 D(7,3,11,14) -70.0195 -DE/DX = 0.0 ! ! D50 D(9,3,11,12) -47.615 -DE/DX = 0.0 ! ! D51 D(9,3,11,13) 66.8152 -DE/DX = 0.0 ! ! D52 D(9,3,11,14) -172.5681 -DE/DX = 0.0 ! ! D53 D(2,5,7,3) 0.0012 -DE/DX = 0.0 ! ! D54 D(2,5,7,8) -101.1755 -DE/DX = 0.0 ! ! D55 D(2,5,7,17) 115.1486 -DE/DX = 0.0 ! ! D56 D(6,5,7,3) 101.1738 -DE/DX = 0.0 ! ! D57 D(6,5,7,8) -0.0028 -DE/DX = 0.0 ! ! D58 D(6,5,7,17) -143.6787 -DE/DX = 0.0 ! ! D59 D(18,5,7,3) -115.1479 -DE/DX = 0.0 ! ! D60 D(18,5,7,8) 143.6755 -DE/DX = 0.0 ! ! D61 D(18,5,7,17) -0.0004 -DE/DX = 0.0 ! ! D62 D(2,5,18,19) -109.4349 -DE/DX = 0.0 ! ! D63 D(6,5,18,19) 154.4572 -DE/DX = 0.0 ! ! D64 D(7,5,18,19) 5.6665 -DE/DX = 0.0 ! ! D65 D(3,7,17,19) 109.4374 -DE/DX = 0.0 ! ! D66 D(5,7,17,19) -5.6658 -DE/DX = 0.0 ! ! D67 D(8,7,17,19) -154.4538 -DE/DX = 0.0 ! ! D68 D(3,11,12,20) -101.477 -DE/DX = 0.0 ! ! D69 D(13,11,12,20) 142.8034 -DE/DX = 0.0 ! ! D70 D(14,11,12,20) 24.0918 -DE/DX = 0.0 ! ! D71 D(3,11,14,2) -0.0154 -DE/DX = 0.0 ! ! D72 D(3,11,14,15) 123.7401 -DE/DX = 0.0 ! ! D73 D(3,11,14,16) -119.7196 -DE/DX = 0.0 ! ! D74 D(12,11,14,2) -123.7765 -DE/DX = 0.0 ! ! D75 D(12,11,14,15) -0.0209 -DE/DX = 0.0 ! ! D76 D(12,11,14,16) 116.5194 -DE/DX = 0.0 ! ! D77 D(13,11,14,2) 119.6834 -DE/DX = 0.0 ! ! D78 D(13,11,14,15) -116.5611 -DE/DX = 0.0 ! ! D79 D(13,11,14,16) -0.0208 -DE/DX = 0.0 ! ! D80 D(11,12,20,15) -26.0383 -DE/DX = 0.0 ! ! D81 D(11,12,20,19) 72.6271 -DE/DX = 0.0 ! ! D82 D(2,14,15,20) 101.5001 -DE/DX = 0.0 ! ! D83 D(11,14,15,20) -24.0648 -DE/DX = 0.0 ! ! D84 D(16,14,15,20) -142.7774 -DE/DX = 0.0 ! ! D85 D(14,15,20,12) 26.027 -DE/DX = 0.0 ! ! D86 D(14,15,20,19) -72.6538 -DE/DX = 0.0 ! ! D87 D(7,17,19,18) 9.0719 -DE/DX = 0.0 ! ! D88 D(7,17,19,20) -110.4239 -DE/DX = 0.0 ! ! D89 D(7,17,19,21) 128.3917 -DE/DX = 0.0 ! ! D90 D(5,18,19,17) -9.0722 -DE/DX = 0.0 ! ! D91 D(5,18,19,20) 110.4235 -DE/DX = 0.0 ! ! D92 D(5,18,19,21) -128.3921 -DE/DX = 0.0 ! ! D93 D(17,19,20,12) 27.6346 -DE/DX = 0.0 ! ! D94 D(17,19,20,15) 90.325 -DE/DX = 0.0 ! ! D95 D(18,19,20,12) -90.3248 -DE/DX = 0.0 ! ! D96 D(18,19,20,15) -27.6344 -DE/DX = 0.0 ! ! D97 D(21,19,20,12) 148.655 -DE/DX = 0.0 ! ! D98 D(21,19,20,15) -148.6546 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-286|Freq|RB3LYP|6-31G(d)|C9H12O2|JJR115|21- Feb-2018|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 1G(d) Freq||EXO Unfrozen TS optimised to ts B3LYP jjr115 ex 2||0,1|C,2 .1184547017,0.7041184574,-0.6567463986|C,1.1761454717,1.3645399746,0.1 169290028|C,1.1760503875,-1.3645160132,0.1159749545|C,2.1183998529,-0. 7036361309,-0.6572499008|C,-0.7398388793,0.6949080041,-0.9980433323|H, -0.4599212927,1.3452011802,-1.8100025002|C,-0.7397745733,-0.694312733, -0.9984904823|H,-0.4598299312,-1.3440260325,-1.8109028583|H,1.07374218 9,-2.4446510024,0.0215577382|H,1.073923818,2.4447461316,0.0232258719|C ,0.7293653246,-0.7795137287,1.4403015448|H,-0.2535002823,-1.1841343904 ,1.7057895839|H,1.4189089511,-1.1425015439,2.2151069075|C,0.7292139839 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000032,0.00000025|||@ I MET A TRAVELLER FROM AN ANTIQUE LAND WHO SAID... TWO VAST AND TRUNKLESS LEGS OF STONE STAND IN THE DESERT..... NEAR THEM, ON THE SAND, HALF SUNK, A SHATTERED VISAGE LIES, WHOSE FROWN, AND WRINKLED LIP, AND SNEER OF COLD COMMAND TELL THAT ITS SCULPTOR WELL THOSE PASSIONS READ WHICH YET SURVIVE, STAMPED ON THESE LIFELESS THINGS THE HAND THAT MOCKED THEM, AND THE HEART THAT FED- AND ON THE PEDESTAL THESE WORDS APPEAR MY NAME IS OZYMANDIAS, KING OF KINGS-- LOOK ON MY WORKS YE MIGHTY AND DESPAIR. NOTHING BESIDE REMAINS, ROUND THE DECAY OF THAT COLOSSAL WRECK, BOUNDLESS AND BARE THE LONE AND LEVEL SANDS STRETCH FAR AWAY. SHELLEY Job cpu time: 0 days 0 hours 9 minutes 43.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 21 19:30:32 2018.