Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6532. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 12-Mar-2018 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\Zinan_Wang_EX2_TS_ENDO_OPT _B3LYP_chris.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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.58978 0.71587 1.4413 C -1.01814 1.36678 0.31702 C -1.01808 -1.36677 0.31709 C -0.58974 -0.71579 1.44133 C 0.63725 0.6886 -0.97253 H 0.24549 1.43539 -1.633 C 0.63723 -0.68857 -0.97254 H 0.24543 -1.43533 -1.63302 H -0.86089 -2.43889 0.20073 H -0.86102 2.43891 0.20063 C -2.07999 -0.77086 -0.57398 H -1.99704 -1.15568 -1.60726 H -3.0635 -1.13522 -0.20415 C -2.07998 0.77078 -0.57407 H -1.99693 1.15548 -1.60739 H -3.06352 1.13519 -0.20437 H -0.07889 -1.24164 2.24284 H -0.07898 1.24179 2.2428 O 1.74485 1.16493 -0.23896 O 1.74483 -1.16494 -0.23901 C 2.41329 -0.00002 0.31864 H 3.45206 -0.00002 -0.03444 H 2.26797 -0.00004 1.40669 Add virtual bond connecting atoms C5 and C2 Dist= 4.17D+00. Add virtual bond connecting atoms H6 and C2 Dist= 4.39D+00. Add virtual bond connecting atoms H6 and H15 Dist= 4.27D+00. Add virtual bond connecting atoms C7 and C3 Dist= 4.17D+00. Add virtual bond connecting atoms H8 and C3 Dist= 4.39D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3679 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4317 calculate D2E/DX2 analytically ! ! R3 R(1,18) 1.0862 calculate D2E/DX2 analytically ! ! R4 R(2,5) 2.2053 calculate D2E/DX2 analytically ! ! R5 R(2,6) 2.3247 calculate D2E/DX2 analytically ! ! R6 R(2,10) 1.0898 calculate D2E/DX2 analytically ! ! R7 R(2,14) 1.5089 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.3679 calculate D2E/DX2 analytically ! ! R9 R(3,7) 2.2053 calculate D2E/DX2 analytically ! ! R10 R(3,8) 2.3247 calculate D2E/DX2 analytically ! ! R11 R(3,9) 1.0898 calculate D2E/DX2 analytically ! ! R12 R(3,11) 1.5089 calculate D2E/DX2 analytically ! ! R13 R(4,17) 1.0862 calculate D2E/DX2 analytically ! ! R14 R(5,6) 1.0712 calculate D2E/DX2 analytically ! ! R15 R(5,7) 1.3772 calculate D2E/DX2 analytically ! ! R16 R(5,19) 1.4113 calculate D2E/DX2 analytically ! ! R17 R(6,15) 2.26 calculate D2E/DX2 analytically ! ! R18 R(7,8) 1.0712 calculate D2E/DX2 analytically ! ! R19 R(7,20) 1.4113 calculate D2E/DX2 analytically ! ! R20 R(11,12) 1.1057 calculate D2E/DX2 analytically ! ! R21 R(11,13) 1.1121 calculate D2E/DX2 analytically ! ! R22 R(11,14) 1.5416 calculate D2E/DX2 analytically ! ! R23 R(14,15) 1.1057 calculate D2E/DX2 analytically ! ! R24 R(14,16) 1.1121 calculate D2E/DX2 analytically ! ! R25 R(19,21) 1.4542 calculate D2E/DX2 analytically ! ! R26 R(20,21) 1.4542 calculate D2E/DX2 analytically ! ! R27 R(21,22) 1.0971 calculate D2E/DX2 analytically ! ! R28 R(21,23) 1.0977 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.4159 calculate D2E/DX2 analytically ! ! A2 A(2,1,18) 121.5554 calculate D2E/DX2 analytically ! ! A3 A(4,1,18) 118.9558 calculate D2E/DX2 analytically ! ! A4 A(1,2,5) 95.6938 calculate D2E/DX2 analytically ! ! A5 A(1,2,6) 122.2262 calculate D2E/DX2 analytically ! ! A6 A(1,2,10) 120.7139 calculate D2E/DX2 analytically ! ! A7 A(1,2,14) 121.1841 calculate D2E/DX2 analytically ! ! A8 A(5,2,10) 97.5772 calculate D2E/DX2 analytically ! ! A9 A(5,2,14) 93.5229 calculate D2E/DX2 analytically ! ! A10 A(6,2,10) 78.6389 calculate D2E/DX2 analytically ! ! A11 A(6,2,14) 84.1919 calculate D2E/DX2 analytically ! ! A12 A(10,2,14) 115.2753 calculate D2E/DX2 analytically ! ! A13 A(4,3,7) 95.6946 calculate D2E/DX2 analytically ! ! A14 A(4,3,8) 122.2277 calculate D2E/DX2 analytically ! ! A15 A(4,3,9) 120.7143 calculate D2E/DX2 analytically ! ! A16 A(4,3,11) 121.1832 calculate D2E/DX2 analytically ! ! A17 A(7,3,9) 97.576 calculate D2E/DX2 analytically ! ! A18 A(7,3,11) 93.5235 calculate D2E/DX2 analytically ! ! A19 A(8,3,9) 78.6398 calculate D2E/DX2 analytically ! ! A20 A(8,3,11) 84.1901 calculate D2E/DX2 analytically ! ! A21 A(9,3,11) 115.2758 calculate D2E/DX2 analytically ! ! A22 A(1,4,3) 118.4158 calculate D2E/DX2 analytically ! ! A23 A(1,4,17) 118.9558 calculate D2E/DX2 analytically ! ! A24 A(3,4,17) 121.5555 calculate D2E/DX2 analytically ! ! A25 A(2,5,7) 107.9103 calculate D2E/DX2 analytically ! ! A26 A(2,5,19) 100.4501 calculate D2E/DX2 analytically ! ! A27 A(6,5,7) 134.2 calculate D2E/DX2 analytically ! ! A28 A(6,5,19) 111.8521 calculate D2E/DX2 analytically ! ! A29 A(7,5,19) 109.7261 calculate D2E/DX2 analytically ! ! A30 A(2,6,15) 56.4601 calculate D2E/DX2 analytically ! ! A31 A(5,6,15) 105.6375 calculate D2E/DX2 analytically ! ! A32 A(3,7,5) 107.9111 calculate D2E/DX2 analytically ! ! A33 A(3,7,20) 100.4472 calculate D2E/DX2 analytically ! ! A34 A(5,7,8) 134.1998 calculate D2E/DX2 analytically ! ! A35 A(5,7,20) 109.7263 calculate D2E/DX2 analytically ! ! A36 A(8,7,20) 111.8527 calculate D2E/DX2 analytically ! ! A37 A(3,11,12) 111.199 calculate D2E/DX2 analytically ! ! A38 A(3,11,13) 107.2541 calculate D2E/DX2 analytically ! ! A39 A(3,11,14) 113.2637 calculate D2E/DX2 analytically ! ! A40 A(12,11,13) 105.2524 calculate D2E/DX2 analytically ! ! A41 A(12,11,14) 110.3632 calculate D2E/DX2 analytically ! ! A42 A(13,11,14) 109.126 calculate D2E/DX2 analytically ! ! A43 A(2,14,11) 113.2637 calculate D2E/DX2 analytically ! ! A44 A(2,14,15) 111.1988 calculate D2E/DX2 analytically ! ! A45 A(2,14,16) 107.2545 calculate D2E/DX2 analytically ! ! A46 A(11,14,15) 110.3631 calculate D2E/DX2 analytically ! ! A47 A(11,14,16) 109.1261 calculate D2E/DX2 analytically ! ! A48 A(15,14,16) 105.2523 calculate D2E/DX2 analytically ! ! A49 A(6,15,14) 97.3658 calculate D2E/DX2 analytically ! ! A50 A(5,19,21) 106.8377 calculate D2E/DX2 analytically ! ! A51 A(7,20,21) 106.8376 calculate D2E/DX2 analytically ! ! A52 A(19,21,20) 106.4622 calculate D2E/DX2 analytically ! ! A53 A(19,21,22) 108.1676 calculate D2E/DX2 analytically ! ! A54 A(19,21,23) 108.6157 calculate D2E/DX2 analytically ! ! A55 A(20,21,22) 108.1675 calculate D2E/DX2 analytically ! ! A56 A(20,21,23) 108.6159 calculate D2E/DX2 analytically ! ! A57 A(22,21,23) 116.3804 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,5) -66.0871 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,6) -72.4584 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,10) -168.407 calculate D2E/DX2 analytically ! ! D4 D(4,1,2,14) 31.5285 calculate D2E/DX2 analytically ! ! D5 D(18,1,2,5) 101.9421 calculate D2E/DX2 analytically ! ! D6 D(18,1,2,6) 95.5708 calculate D2E/DX2 analytically ! ! D7 D(18,1,2,10) -0.3778 calculate D2E/DX2 analytically ! ! D8 D(18,1,2,14) -160.4424 calculate D2E/DX2 analytically ! ! D9 D(2,1,4,3) -0.0011 calculate D2E/DX2 analytically ! ! D10 D(2,1,4,17) 168.3453 calculate D2E/DX2 analytically ! ! D11 D(18,1,4,3) -168.3474 calculate D2E/DX2 analytically ! ! D12 D(18,1,4,17) -0.0011 calculate D2E/DX2 analytically ! ! D13 D(1,2,5,7) 57.6721 calculate D2E/DX2 analytically ! ! D14 D(1,2,5,19) -57.1818 calculate D2E/DX2 analytically ! ! D15 D(10,2,5,7) 179.7498 calculate D2E/DX2 analytically ! ! D16 D(10,2,5,19) 64.8959 calculate D2E/DX2 analytically ! ! D17 D(14,2,5,7) -64.1633 calculate D2E/DX2 analytically ! ! D18 D(14,2,5,19) -179.0172 calculate D2E/DX2 analytically ! ! D19 D(1,2,6,15) 139.618 calculate D2E/DX2 analytically ! ! D20 D(10,2,6,15) -101.096 calculate D2E/DX2 analytically ! ! D21 D(14,2,6,15) 16.1742 calculate D2E/DX2 analytically ! ! D22 D(1,2,14,11) -30.0379 calculate D2E/DX2 analytically ! ! D23 D(1,2,14,15) -154.9973 calculate D2E/DX2 analytically ! ! D24 D(1,2,14,16) 90.4252 calculate D2E/DX2 analytically ! ! D25 D(5,2,14,11) 68.789 calculate D2E/DX2 analytically ! ! D26 D(5,2,14,15) -56.1705 calculate D2E/DX2 analytically ! ! D27 D(5,2,14,16) -170.748 calculate D2E/DX2 analytically ! ! D28 D(6,2,14,11) 94.3631 calculate D2E/DX2 analytically ! ! D29 D(6,2,14,15) -30.5963 calculate D2E/DX2 analytically ! ! D30 D(6,2,14,16) -145.1738 calculate D2E/DX2 analytically ! ! D31 D(10,2,14,11) 168.8773 calculate D2E/DX2 analytically ! ! D32 D(10,2,14,15) 43.9178 calculate D2E/DX2 analytically ! ! D33 D(10,2,14,16) -70.6597 calculate D2E/DX2 analytically ! ! D34 D(7,3,4,1) 66.0872 calculate D2E/DX2 analytically ! ! D35 D(7,3,4,17) -101.942 calculate D2E/DX2 analytically ! ! D36 D(8,3,4,1) 72.4552 calculate D2E/DX2 analytically ! ! D37 D(8,3,4,17) -95.574 calculate D2E/DX2 analytically ! ! D38 D(9,3,4,1) 168.4063 calculate D2E/DX2 analytically ! ! D39 D(9,3,4,17) 0.3771 calculate D2E/DX2 analytically ! ! D40 D(11,3,4,1) -31.5294 calculate D2E/DX2 analytically ! ! D41 D(11,3,4,17) 160.4414 calculate D2E/DX2 analytically ! ! D42 D(4,3,7,5) -57.6658 calculate D2E/DX2 analytically ! ! D43 D(4,3,7,20) 57.1873 calculate D2E/DX2 analytically ! ! D44 D(9,3,7,5) -179.7437 calculate D2E/DX2 analytically ! ! D45 D(9,3,7,20) -64.8906 calculate D2E/DX2 analytically ! ! D46 D(11,3,7,5) 64.1689 calculate D2E/DX2 analytically ! ! D47 D(11,3,7,20) 179.022 calculate D2E/DX2 analytically ! ! D48 D(4,3,11,12) 155.005 calculate D2E/DX2 analytically ! ! D49 D(4,3,11,13) -90.4174 calculate D2E/DX2 analytically ! ! D50 D(4,3,11,14) 30.0452 calculate D2E/DX2 analytically ! ! D51 D(7,3,11,12) 56.177 calculate D2E/DX2 analytically ! ! D52 D(7,3,11,13) 170.7546 calculate D2E/DX2 analytically ! ! D53 D(7,3,11,14) -68.7828 calculate D2E/DX2 analytically ! ! D54 D(8,3,11,12) 30.6037 calculate D2E/DX2 analytically ! ! D55 D(8,3,11,13) 145.1813 calculate D2E/DX2 analytically ! ! D56 D(8,3,11,14) -94.3561 calculate D2E/DX2 analytically ! ! D57 D(9,3,11,12) -43.9103 calculate D2E/DX2 analytically ! ! D58 D(9,3,11,13) 70.6673 calculate D2E/DX2 analytically ! ! D59 D(9,3,11,14) -168.8702 calculate D2E/DX2 analytically ! ! D60 D(7,5,6,15) 63.1523 calculate D2E/DX2 analytically ! ! D61 D(19,5,6,15) -143.0511 calculate D2E/DX2 analytically ! ! D62 D(2,5,7,3) -0.0037 calculate D2E/DX2 analytically ! ! D63 D(2,5,7,8) 97.2417 calculate D2E/DX2 analytically ! ! D64 D(2,5,7,20) -108.5661 calculate D2E/DX2 analytically ! ! D65 D(6,5,7,3) -97.248 calculate D2E/DX2 analytically ! ! D66 D(6,5,7,8) -0.0026 calculate D2E/DX2 analytically ! ! D67 D(6,5,7,20) 154.1896 calculate D2E/DX2 analytically ! ! D68 D(19,5,7,3) 108.5616 calculate D2E/DX2 analytically ! ! D69 D(19,5,7,8) -154.193 calculate D2E/DX2 analytically ! ! D70 D(19,5,7,20) -0.0008 calculate D2E/DX2 analytically ! ! D71 D(2,5,19,21) 109.5282 calculate D2E/DX2 analytically ! ! D72 D(6,5,19,21) -164.2953 calculate D2E/DX2 analytically ! ! D73 D(7,5,19,21) -3.9465 calculate D2E/DX2 analytically ! ! D74 D(2,6,15,14) -22.4154 calculate D2E/DX2 analytically ! ! D75 D(5,6,15,14) 30.1468 calculate D2E/DX2 analytically ! ! D76 D(3,7,20,21) -109.5266 calculate D2E/DX2 analytically ! ! D77 D(5,7,20,21) 3.9477 calculate D2E/DX2 analytically ! ! D78 D(8,7,20,21) 164.2977 calculate D2E/DX2 analytically ! ! D79 D(3,11,14,2) -0.0049 calculate D2E/DX2 analytically ! ! D80 D(3,11,14,15) 125.4044 calculate D2E/DX2 analytically ! ! D81 D(3,11,14,16) -119.3996 calculate D2E/DX2 analytically ! ! D82 D(12,11,14,2) -125.4146 calculate D2E/DX2 analytically ! ! D83 D(12,11,14,15) -0.0053 calculate D2E/DX2 analytically ! ! D84 D(12,11,14,16) 115.1907 calculate D2E/DX2 analytically ! ! D85 D(13,11,14,2) 119.3892 calculate D2E/DX2 analytically ! ! D86 D(13,11,14,15) -115.2016 calculate D2E/DX2 analytically ! ! D87 D(13,11,14,16) -0.0055 calculate D2E/DX2 analytically ! ! D88 D(2,14,15,6) 31.6817 calculate D2E/DX2 analytically ! ! D89 D(11,14,15,6) -94.8897 calculate D2E/DX2 analytically ! ! D90 D(16,14,15,6) 147.5 calculate D2E/DX2 analytically ! ! D91 D(5,19,21,20) 6.214 calculate D2E/DX2 analytically ! ! D92 D(5,19,21,22) 122.2638 calculate D2E/DX2 analytically ! ! D93 D(5,19,21,23) -110.5797 calculate D2E/DX2 analytically ! ! D94 D(7,20,21,19) -6.2145 calculate D2E/DX2 analytically ! ! D95 D(7,20,21,22) -122.2643 calculate D2E/DX2 analytically ! ! D96 D(7,20,21,23) 110.5791 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.589779 0.715872 1.441302 2 6 0 -1.018138 1.366780 0.317019 3 6 0 -1.018076 -1.366770 0.317088 4 6 0 -0.589735 -0.715788 1.441334 5 6 0 0.637245 0.688600 -0.972525 6 1 0 0.245493 1.435387 -1.632997 7 6 0 0.637231 -0.688566 -0.972541 8 1 0 0.245432 -1.435327 -1.633015 9 1 0 -0.860886 -2.438888 0.200726 10 1 0 -0.861018 2.438905 0.200625 11 6 0 -2.079987 -0.770859 -0.573975 12 1 0 -1.997041 -1.155681 -1.607257 13 1 0 -3.063500 -1.135218 -0.204145 14 6 0 -2.079979 0.770776 -0.574065 15 1 0 -1.996933 1.155475 -1.607386 16 1 0 -3.063522 1.135190 -0.204373 17 1 0 -0.078889 -1.241636 2.242841 18 1 0 -0.078980 1.241787 2.242795 19 8 0 1.744846 1.164931 -0.238962 20 8 0 1.744830 -1.164941 -0.239005 21 6 0 2.413286 -0.000020 0.318640 22 1 0 3.452057 -0.000022 -0.034444 23 1 0 2.267970 -0.000037 1.406694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367913 0.000000 3 C 2.405139 2.733550 0.000000 4 C 1.431660 2.405141 1.367912 0.000000 5 C 2.707931 2.205254 2.937301 3.050328 0.000000 6 H 3.265991 2.324658 3.640264 3.844044 1.071160 7 C 3.050350 2.937288 2.205254 2.707947 1.377166 8 H 3.844042 3.640199 2.324662 3.266016 2.258502 9 H 3.400741 3.810690 1.089810 2.140492 3.660887 10 H 2.140489 1.089810 3.810695 3.400741 2.585467 11 C 2.914177 2.547723 1.508893 2.507061 3.110018 12 H 3.844062 3.320226 2.169340 3.386432 3.277761 13 H 3.500475 3.273395 2.123455 3.000506 4.196693 14 C 2.507073 1.508893 2.547723 2.914195 2.747513 15 H 3.386419 2.169337 3.320163 3.844025 2.749530 16 H 3.000580 2.123459 3.273465 3.500585 3.805940 17 H 2.176077 3.375620 2.146219 1.086229 3.818015 18 H 1.086229 2.146219 3.375621 2.176077 3.340251 19 O 2.911257 2.825586 3.788461 3.436680 1.411306 20 O 3.436755 3.788504 2.825531 2.911266 2.280441 21 C 3.285007 3.693618 3.693542 3.284951 2.301223 22 H 4.361968 4.687677 4.687607 4.361917 3.045876 23 H 2.946261 3.722108 3.722002 2.946180 2.965496 6 7 8 9 10 6 H 0.000000 7 C 2.258503 0.000000 8 H 2.870714 1.071160 0.000000 9 H 4.426807 2.585447 2.365096 0.000000 10 H 2.365076 3.660894 4.426753 4.877793 0.000000 11 C 3.375930 2.747526 2.640200 2.206511 3.519727 12 H 3.426843 2.749627 2.259989 2.491239 4.180913 13 H 4.427083 3.805961 3.616734 2.591329 4.217715 14 C 2.640240 3.109934 3.375767 3.519720 2.206505 15 H 2.259974 3.277550 3.426531 4.180827 2.491265 16 H 3.616720 4.196634 4.426935 4.217789 2.591278 17 H 4.721631 3.340269 3.894221 2.493023 4.281209 18 H 3.894166 3.818063 4.721661 4.281214 2.493017 19 O 2.065076 2.280439 3.309527 4.468856 2.933730 20 O 3.309521 1.411306 2.065083 2.933609 4.468940 21 C 3.250939 2.301220 3.250947 4.084383 4.084526 22 H 3.859770 3.045877 3.859789 4.960328 4.960468 23 H 3.923083 2.965492 3.923079 4.146335 4.146517 11 12 13 14 15 11 C 0.000000 12 H 1.105730 0.000000 13 H 1.112128 1.762520 0.000000 14 C 1.541635 2.187602 2.176458 0.000000 15 H 2.187601 2.311156 2.890316 1.105732 0.000000 16 H 2.176458 2.890252 2.270408 1.112127 1.762518 17 H 3.487187 4.302319 3.860954 3.998640 4.924356 18 H 3.998621 4.924400 4.532662 3.487198 4.302312 19 O 4.299868 4.610769 5.330299 3.859655 3.984167 20 O 3.859628 3.984194 4.808548 4.299817 4.610595 21 C 4.645477 4.949305 5.617576 4.645479 4.949220 22 H 5.611488 5.788088 6.615886 5.611483 5.787989 23 H 4.839623 5.348807 5.684014 4.839651 5.348765 16 17 18 19 20 16 H 0.000000 17 H 4.532791 0.000000 18 H 3.861021 2.483423 0.000000 19 O 4.808584 3.908570 3.080806 0.000000 20 O 5.330296 3.080810 3.908702 2.329872 0.000000 21 C 5.617621 3.384538 3.384649 1.454250 1.454250 22 H 6.615917 4.381234 4.381339 2.076900 2.076898 23 H 5.684108 2.783605 2.783768 2.083025 2.083027 21 22 23 21 C 0.000000 22 H 1.097139 0.000000 23 H 1.097715 1.865192 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.589779 0.715872 1.441302 2 6 0 -1.018138 1.366780 0.317019 3 6 0 -1.018076 -1.366770 0.317088 4 6 0 -0.589735 -0.715788 1.441334 5 6 0 0.637245 0.688600 -0.972525 6 1 0 0.245493 1.435387 -1.632997 7 6 0 0.637231 -0.688566 -0.972541 8 1 0 0.245432 -1.435327 -1.633015 9 1 0 -0.860886 -2.438888 0.200726 10 1 0 -0.861018 2.438905 0.200625 11 6 0 -2.079987 -0.770859 -0.573975 12 1 0 -1.997041 -1.155681 -1.607257 13 1 0 -3.063500 -1.135218 -0.204145 14 6 0 -2.079979 0.770776 -0.574065 15 1 0 -1.996933 1.155475 -1.607386 16 1 0 -3.063522 1.135190 -0.204373 17 1 0 -0.078889 -1.241636 2.242841 18 1 0 -0.078980 1.241787 2.242795 19 8 0 1.744846 1.164931 -0.238962 20 8 0 1.744830 -1.164941 -0.239005 21 6 0 2.413286 -0.000020 0.318640 22 1 0 3.452057 -0.000022 -0.034444 23 1 0 2.267970 -0.000037 1.406694 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9498411 1.0788414 0.9895770 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 658.1611550053 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= 9.60D-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) = -500.478450131 A.U. after 15 cycles NFock= 15 Conv=0.34D-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 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= 1.26D-01 1.33D-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= 1.89D-02 3.76D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.57D-04 1.85D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 4.51D-07 8.94D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 5.93D-10 2.77D-06. 52 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 4.90D-13 8.83D-08. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 4.08D-16 3.10D-09. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 386 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 -- -19.16409 -19.16409 -10.28698 -10.23838 -10.23775 Alpha occ. eigenvalues -- -10.18817 -10.18798 -10.18505 -10.18503 -10.16847 Alpha occ. eigenvalues -- -10.16805 -1.08231 -0.99291 -0.83691 -0.75853 Alpha occ. eigenvalues -- -0.73792 -0.73650 -0.63959 -0.61023 -0.60639 Alpha occ. eigenvalues -- -0.58792 -0.52969 -0.50087 -0.49272 -0.47269 Alpha occ. eigenvalues -- -0.45601 -0.44356 -0.42542 -0.41323 -0.40258 Alpha occ. eigenvalues -- -0.39109 -0.38263 -0.35868 -0.35847 -0.34202 Alpha occ. eigenvalues -- -0.33206 -0.32601 -0.31878 -0.27370 -0.19734 Alpha occ. eigenvalues -- -0.18394 Alpha virt. eigenvalues -- 0.00032 0.02570 0.07640 0.10041 0.10493 Alpha virt. eigenvalues -- 0.11069 0.12751 0.13696 0.13789 0.14504 Alpha virt. eigenvalues -- 0.16459 0.17124 0.17746 0.18613 0.19299 Alpha virt. eigenvalues -- 0.20119 0.20904 0.24164 0.24445 0.24702 Alpha virt. eigenvalues -- 0.30264 0.32657 0.33171 0.37340 0.43867 Alpha virt. eigenvalues -- 0.46387 0.49206 0.49698 0.50532 0.52469 Alpha virt. eigenvalues -- 0.53752 0.53754 0.56351 0.56911 0.57983 Alpha virt. eigenvalues -- 0.58245 0.60861 0.65161 0.65754 0.66190 Alpha virt. eigenvalues -- 0.69068 0.69958 0.72274 0.74844 0.77106 Alpha virt. eigenvalues -- 0.77534 0.80461 0.81909 0.83380 0.83432 Alpha virt. eigenvalues -- 0.84636 0.85049 0.86432 0.86562 0.87852 Alpha virt. eigenvalues -- 0.88591 0.89639 0.89688 0.91112 0.93999 Alpha virt. eigenvalues -- 0.94244 0.95343 0.96612 0.97216 1.03145 Alpha virt. eigenvalues -- 1.07399 1.07829 1.12244 1.13968 1.14855 Alpha virt. eigenvalues -- 1.20698 1.21523 1.22141 1.25034 1.32054 Alpha virt. eigenvalues -- 1.35426 1.37710 1.41615 1.42521 1.45652 Alpha virt. eigenvalues -- 1.46347 1.47009 1.54109 1.57816 1.61943 Alpha virt. eigenvalues -- 1.65466 1.65480 1.71248 1.71911 1.76036 Alpha virt. eigenvalues -- 1.76154 1.78215 1.85506 1.87662 1.89154 Alpha virt. eigenvalues -- 1.90426 1.93615 1.95358 1.98679 1.98716 Alpha virt. eigenvalues -- 2.00954 2.02183 2.04721 2.07812 2.08323 Alpha virt. eigenvalues -- 2.12060 2.15868 2.16814 2.20930 2.23775 Alpha virt. eigenvalues -- 2.24189 2.27663 2.28825 2.31032 2.33102 Alpha virt. eigenvalues -- 2.36480 2.40862 2.42404 2.43935 2.46263 Alpha virt. eigenvalues -- 2.47182 2.49883 2.54885 2.60154 2.65020 Alpha virt. eigenvalues -- 2.66024 2.68622 2.69589 2.70782 2.73338 Alpha virt. eigenvalues -- 2.76370 2.84879 2.86738 2.88326 2.94932 Alpha virt. eigenvalues -- 3.13421 3.15537 4.02023 4.11655 4.15289 Alpha virt. eigenvalues -- 4.23964 4.28549 4.38730 4.42413 4.45971 Alpha virt. eigenvalues -- 4.51423 4.63432 4.87426 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.874414 0.568013 -0.038627 0.518299 -0.021737 -0.000799 2 C 0.568013 5.021355 -0.025172 -0.038625 0.115930 -0.030503 3 C -0.038627 -0.025172 5.021354 0.568013 -0.010717 0.001975 4 C 0.518299 -0.038625 0.568013 4.874423 -0.035296 0.001383 5 C -0.021737 0.115930 -0.010717 -0.035296 4.926328 0.372277 6 H -0.000799 -0.030503 0.001975 0.001383 0.372277 0.552965 7 C -0.035296 -0.010717 0.115929 -0.021734 0.512062 -0.041696 8 H 0.001383 0.001975 -0.030502 -0.000798 -0.041696 -0.001012 9 H 0.006674 0.000238 0.362131 -0.036780 0.001458 -0.000050 10 H -0.036780 0.362131 0.000238 0.006674 -0.011618 -0.000770 11 C -0.029886 -0.036645 0.368538 -0.024447 -0.011711 -0.000080 12 H 0.000849 0.002024 -0.039322 0.003668 0.000181 -0.000576 13 H 0.002185 0.002057 -0.033082 -0.006397 0.000526 0.000024 14 C -0.024446 0.368539 -0.036644 -0.029888 -0.021813 -0.003124 15 H 0.003668 -0.039325 0.002023 0.000850 -0.005947 0.009028 16 H -0.006396 -0.033081 0.002058 0.002184 0.002553 -0.000307 17 H -0.050485 0.006029 -0.050353 0.368300 0.000557 0.000012 18 H 0.368300 -0.050352 0.006029 -0.050485 0.000233 -0.000177 19 O 0.002683 -0.029216 -0.000136 0.003051 0.223211 -0.034784 20 O 0.003050 -0.000135 -0.029219 0.002682 -0.036458 0.002184 21 C 0.000462 0.000282 0.000281 0.000462 -0.052968 0.005723 22 H 0.000437 -0.000103 -0.000103 0.000437 0.004223 0.000022 23 H -0.001005 0.001193 0.001194 -0.001004 0.004292 -0.000317 7 8 9 10 11 12 1 C -0.035296 0.001383 0.006674 -0.036780 -0.029886 0.000849 2 C -0.010717 0.001975 0.000238 0.362131 -0.036645 0.002024 3 C 0.115929 -0.030502 0.362131 0.000238 0.368538 -0.039322 4 C -0.021734 -0.000798 -0.036780 0.006674 -0.024447 0.003668 5 C 0.512062 -0.041696 0.001458 -0.011618 -0.011711 0.000181 6 H -0.041696 -0.001012 -0.000050 -0.000770 -0.000080 -0.000576 7 C 4.926336 0.372277 -0.011618 0.001458 -0.021814 -0.005947 8 H 0.372277 0.552965 -0.000770 -0.000050 -0.003123 0.009027 9 H -0.011618 -0.000770 0.607512 0.000000 -0.054037 -0.001475 10 H 0.001458 -0.000050 0.000000 0.607515 0.005398 -0.000179 11 C -0.021814 -0.003123 -0.054037 0.005398 5.088499 0.358438 12 H -0.005947 0.009027 -0.001475 -0.000179 0.358438 0.627059 13 H 0.002553 -0.000307 -0.000540 -0.000120 0.364117 -0.042634 14 C -0.011712 -0.000080 0.005398 -0.054038 0.330894 -0.030534 15 H 0.000181 -0.000577 -0.000179 -0.001474 -0.030533 -0.012328 16 H 0.000526 0.000024 -0.000120 -0.000540 -0.035054 0.004837 17 H 0.000234 -0.000177 -0.007625 -0.000146 0.005469 -0.000175 18 H 0.000557 0.000012 -0.000146 -0.007625 -0.000110 0.000015 19 O -0.036457 0.002184 -0.000016 0.001463 0.000245 -0.000006 20 O 0.223209 -0.034784 0.001464 -0.000016 0.000712 0.000203 21 C -0.052966 0.005723 -0.000098 -0.000098 -0.000024 -0.000012 22 H 0.004223 0.000022 0.000001 0.000001 0.000004 0.000000 23 H 0.004292 -0.000317 -0.000007 -0.000007 -0.000030 -0.000003 13 14 15 16 17 18 1 C 0.002185 -0.024446 0.003668 -0.006396 -0.050485 0.368300 2 C 0.002057 0.368539 -0.039325 -0.033081 0.006029 -0.050352 3 C -0.033082 -0.036644 0.002023 0.002058 -0.050353 0.006029 4 C -0.006397 -0.029888 0.000850 0.002184 0.368300 -0.050485 5 C 0.000526 -0.021813 -0.005947 0.002553 0.000557 0.000233 6 H 0.000024 -0.003124 0.009028 -0.000307 0.000012 -0.000177 7 C 0.002553 -0.011712 0.000181 0.000526 0.000234 0.000557 8 H -0.000307 -0.000080 -0.000577 0.000024 -0.000177 0.000012 9 H -0.000540 0.005398 -0.000179 -0.000120 -0.007625 -0.000146 10 H -0.000120 -0.054038 -0.001474 -0.000540 -0.000146 -0.007625 11 C 0.364117 0.330894 -0.030533 -0.035054 0.005469 -0.000110 12 H -0.042634 -0.030534 -0.012328 0.004837 -0.000175 0.000015 13 H 0.606101 -0.035055 0.004838 -0.011189 -0.000066 0.000006 14 C -0.035055 5.088504 0.358435 0.364117 -0.000110 0.005469 15 H 0.004838 0.358435 0.627066 -0.042635 0.000015 -0.000175 16 H -0.011189 0.364117 -0.042635 0.606100 0.000006 -0.000066 17 H -0.000066 -0.000110 0.000015 0.000006 0.613432 -0.007010 18 H 0.000006 0.005469 -0.000175 -0.000066 -0.007010 0.613431 19 O -0.000001 0.000711 0.000203 -0.000040 -0.000054 0.000339 20 O -0.000040 0.000245 -0.000006 -0.000001 0.000339 -0.000054 21 C 0.000001 -0.000024 -0.000012 0.000001 -0.000275 -0.000275 22 H 0.000000 0.000004 0.000000 0.000000 -0.000002 -0.000002 23 H 0.000001 -0.000030 -0.000003 0.000001 0.001184 0.001184 19 20 21 22 23 1 C 0.002683 0.003050 0.000462 0.000437 -0.001005 2 C -0.029216 -0.000135 0.000282 -0.000103 0.001193 3 C -0.000136 -0.029219 0.000281 -0.000103 0.001194 4 C 0.003051 0.002682 0.000462 0.000437 -0.001004 5 C 0.223211 -0.036458 -0.052968 0.004223 0.004292 6 H -0.034784 0.002184 0.005723 0.000022 -0.000317 7 C -0.036457 0.223209 -0.052966 0.004223 0.004292 8 H 0.002184 -0.034784 0.005723 0.000022 -0.000317 9 H -0.000016 0.001464 -0.000098 0.000001 -0.000007 10 H 0.001463 -0.000016 -0.000098 0.000001 -0.000007 11 C 0.000245 0.000712 -0.000024 0.000004 -0.000030 12 H -0.000006 0.000203 -0.000012 0.000000 -0.000003 13 H -0.000001 -0.000040 0.000001 0.000000 0.000001 14 C 0.000711 0.000245 -0.000024 0.000004 -0.000030 15 H 0.000203 -0.000006 -0.000012 0.000000 -0.000003 16 H -0.000040 -0.000001 0.000001 0.000000 0.000001 17 H -0.000054 0.000339 -0.000275 -0.000002 0.001184 18 H 0.000339 -0.000054 -0.000275 -0.000002 0.001184 19 O 8.236024 -0.040530 0.250907 -0.038598 -0.044372 20 O -0.040530 8.236028 0.250908 -0.038598 -0.044373 21 C 0.250907 0.250908 4.666018 0.356059 0.361483 22 H -0.038598 -0.038598 0.356059 0.622658 -0.060430 23 H -0.044372 -0.044373 0.361483 -0.060430 0.626541 Mulliken charges: 1 1 C -0.104961 2 C -0.155889 3 C -0.155885 4 C -0.104970 5 C 0.086127 6 H 0.168602 7 C 0.086122 8 H 0.168601 9 H 0.128585 10 H 0.128583 11 C -0.274819 12 H 0.126886 13 H 0.147022 14 C -0.274818 15 H 0.126884 16 H 0.147022 17 H 0.120902 18 H 0.120902 19 O -0.496810 20 O -0.496809 21 C 0.208441 22 H 0.149747 23 H 0.150534 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015941 2 C -0.027306 3 C -0.027300 4 C 0.015932 5 C 0.254729 7 C 0.254724 11 C -0.000911 14 C -0.000912 19 O -0.496810 20 O -0.496809 21 C 0.508722 APT charges: 1 1 C -0.498153 2 C -0.479341 3 C -0.479322 4 C -0.498159 5 C -0.343504 6 H 0.475682 7 C -0.343485 8 H 0.475669 9 H 0.465968 10 H 0.465979 11 C -0.944514 12 H 0.403508 13 H 0.564982 14 C -0.944494 15 H 0.403481 16 H 0.564997 17 H 0.480693 18 H 0.480703 19 O -0.332003 20 O -0.332010 21 C -0.525285 22 H 0.630509 23 H 0.308098 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.017450 2 C -0.013362 3 C -0.013354 4 C -0.017465 5 C 0.132177 7 C 0.132184 11 C 0.023976 14 C 0.023984 19 O -0.332003 20 O -0.332010 21 C 0.413322 Electronic spatial extent (au): = 1413.7789 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4839 Y= 0.0000 Z= -0.6856 Tot= 0.8391 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.3546 YY= -66.1015 ZZ= -63.1428 XY= -0.0001 XZ= 4.2754 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1784 YY= -1.5685 ZZ= 1.3901 XY= -0.0001 XZ= 4.2754 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 25.9083 YYY= 0.0004 ZZZ= -2.5406 XYY= -4.4461 XXY= -0.0002 XXZ= 2.0989 XZZ= 9.8067 YZZ= 0.0001 YYZ= -3.6481 XYZ= -0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -948.7056 YYYY= -456.4185 ZZZZ= -375.0015 XXXY= -0.0012 XXXZ= 9.9874 YYYX= -0.0003 YYYZ= -0.0001 ZZZX= 12.6409 ZZZY= 0.0010 XXYY= -267.2915 XXZZ= -240.3132 YYZZ= -134.1557 XXYZ= -0.0008 YYXZ= 3.5845 ZZXY= 0.0004 N-N= 6.581611550053D+02 E-N=-2.481452258989D+03 KE= 4.958709940793D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 153.528 -0.001 175.965 -10.134 0.000 164.798 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 -0.004249451 -0.021424188 0.016846067 2 6 0.000130656 0.004362738 -0.011993773 3 6 0.000130001 -0.004362747 -0.011995204 4 6 -0.004249467 0.021424875 0.016844616 5 6 0.014824612 0.010013301 0.011651861 6 1 0.000231291 -0.003854830 -0.011958053 7 6 0.014823063 -0.010013612 0.011653048 8 1 0.000232554 0.003854971 -0.011958127 9 1 -0.001080113 0.000117866 0.003816710 10 1 -0.001079706 -0.000117730 0.003816201 11 6 -0.013769100 -0.008816396 0.000174131 12 1 0.000461065 -0.000344562 0.004990028 13 1 0.006165546 0.002490669 -0.003896594 14 6 -0.013767834 0.008815827 0.000170750 15 1 0.000460591 0.000345606 0.004990189 16 1 0.006165467 -0.002491228 -0.003895448 17 1 0.001140925 -0.001279869 -0.001037641 18 1 0.001140931 0.001279918 -0.001038019 19 8 0.003346347 -0.018011538 -0.000325860 20 8 0.003349327 0.018011009 -0.000325471 21 6 -0.023959952 0.000000156 -0.021362412 22 1 0.000951732 -0.000000100 0.007556991 23 1 0.008601513 -0.000000135 -0.002723989 ------------------------------------------------------------------- Cartesian Forces: Max 0.023959952 RMS 0.009056697 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015612031 RMS 0.003659413 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 --- -0.02718 0.00020 0.00203 0.00306 0.00394 Eigenvalues --- 0.00730 0.01035 0.01191 0.01219 0.01233 Eigenvalues --- 0.01557 0.01688 0.01931 0.02059 0.02807 Eigenvalues --- 0.03010 0.03325 0.03487 0.03551 0.03858 Eigenvalues --- 0.04114 0.05171 0.05539 0.06004 0.06277 Eigenvalues --- 0.06616 0.07025 0.07636 0.07872 0.08361 Eigenvalues --- 0.09094 0.09704 0.09915 0.10971 0.11566 Eigenvalues --- 0.11679 0.12092 0.13503 0.15981 0.18226 Eigenvalues --- 0.22204 0.23484 0.24456 0.25967 0.26716 Eigenvalues --- 0.27520 0.29033 0.29814 0.29995 0.30268 Eigenvalues --- 0.31589 0.32705 0.33117 0.33661 0.34825 Eigenvalues --- 0.35131 0.35166 0.35971 0.36058 0.37578 Eigenvalues --- 0.42580 0.45247 0.47350 Eigenvectors required to have negative eigenvalues: R9 R4 D69 D67 D63 1 0.48144 0.45224 -0.25024 0.22646 -0.19339 D78 R5 D72 D65 R10 1 0.18628 0.16703 -0.16558 0.16251 0.14468 RFO step: Lambda0=1.978501351D-04 Lambda=-1.65828474D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.755 Iteration 1 RMS(Cart)= 0.03704908 RMS(Int)= 0.00059099 Iteration 2 RMS(Cart)= 0.00048567 RMS(Int)= 0.00024764 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00024764 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58498 0.01429 0.00000 0.01870 0.01864 2.60362 R2 2.70545 -0.01506 0.00000 -0.02675 -0.02686 2.67858 R3 2.05268 0.00039 0.00000 0.00155 0.00155 2.05422 R4 4.16733 0.00737 0.00000 0.10458 0.10514 4.27247 R5 4.39297 0.00611 0.00000 0.11839 0.11761 4.51057 R6 2.05944 -0.00068 0.00000 -0.00140 -0.00140 2.05804 R7 2.85139 0.00310 0.00000 0.00704 0.00684 2.85823 R8 2.58498 0.01458 0.00000 0.01864 0.01859 2.60357 R9 4.16733 0.00735 0.00000 0.10712 0.10742 4.27475 R10 4.39297 0.00741 0.00000 0.13734 0.13705 4.53002 R11 2.05944 -0.00068 0.00000 -0.00142 -0.00142 2.05802 R12 2.85139 0.00318 0.00000 0.00618 0.00611 2.85751 R13 2.05268 0.00039 0.00000 0.00159 0.00159 2.05427 R14 2.02420 0.00277 0.00000 0.00827 0.00858 2.03278 R15 2.60247 0.00101 0.00000 0.00149 0.00156 2.60403 R16 2.66698 -0.00974 0.00000 -0.03107 -0.03115 2.63583 R17 4.27073 0.00119 0.00000 0.01606 0.01627 4.28700 R18 2.02420 0.00228 0.00000 0.00800 0.00833 2.03253 R19 2.66698 -0.00971 0.00000 -0.03105 -0.03110 2.63588 R20 2.08953 -0.00451 0.00000 -0.00990 -0.00990 2.07963 R21 2.10162 -0.00756 0.00000 -0.01881 -0.01881 2.08281 R22 2.91327 0.00435 0.00000 0.01940 0.01924 2.93251 R23 2.08953 -0.00399 0.00000 -0.00891 -0.00887 2.08066 R24 2.10162 -0.00756 0.00000 -0.01893 -0.01893 2.08269 R25 2.74813 -0.01561 0.00000 -0.04420 -0.04405 2.70409 R26 2.74813 -0.01559 0.00000 -0.04427 -0.04410 2.70403 R27 2.07329 -0.00153 0.00000 0.00256 0.00256 2.07585 R28 2.07438 -0.00384 0.00000 -0.00189 -0.00189 2.07249 A1 2.06675 -0.00025 0.00000 0.00101 0.00087 2.06762 A2 2.12154 -0.00143 0.00000 -0.01563 -0.01564 2.10590 A3 2.07617 0.00133 0.00000 0.01046 0.01032 2.08649 A4 1.67017 0.00225 0.00000 0.01990 0.02017 1.69034 A5 2.13325 0.00265 0.00000 0.01478 0.01468 2.14793 A6 2.10686 -0.00126 0.00000 -0.01368 -0.01401 2.09284 A7 2.11506 0.00031 0.00000 -0.00405 -0.00400 2.11107 A8 1.70304 -0.00056 0.00000 0.00275 0.00291 1.70596 A9 1.63228 0.00114 0.00000 0.00478 0.00434 1.63662 A10 1.37251 0.00125 0.00000 0.03014 0.03014 1.40265 A11 1.46943 -0.00115 0.00000 -0.01375 -0.01371 1.45571 A12 2.01193 0.00000 0.00000 0.00847 0.00836 2.02029 A13 1.67019 0.00215 0.00000 0.01960 0.01990 1.69008 A14 2.13328 0.00248 0.00000 0.01418 0.01371 2.14699 A15 2.10686 -0.00140 0.00000 -0.01323 -0.01346 2.09340 A16 2.11505 0.00042 0.00000 -0.00423 -0.00424 2.11080 A17 1.70302 -0.00067 0.00000 0.00349 0.00364 1.70666 A18 1.63229 0.00155 0.00000 0.00470 0.00434 1.63663 A19 1.37252 0.00180 0.00000 0.03588 0.03592 1.40844 A20 1.46939 -0.00134 0.00000 -0.01840 -0.01805 1.45135 A21 2.01194 -0.00004 0.00000 0.00808 0.00789 2.01983 A22 2.06675 0.00006 0.00000 0.00093 0.00082 2.06756 A23 2.07617 0.00114 0.00000 0.01025 0.01013 2.08630 A24 2.12154 -0.00152 0.00000 -0.01509 -0.01512 2.10642 A25 1.88339 -0.00074 0.00000 -0.00995 -0.00985 1.87354 A26 1.75318 0.00583 0.00000 0.03502 0.03479 1.78797 A27 2.34223 -0.00326 0.00000 -0.04761 -0.04757 2.29466 A28 1.95219 0.00473 0.00000 0.04209 0.04162 1.99380 A29 1.91508 -0.00256 0.00000 -0.00569 -0.00574 1.90934 A30 0.98541 -0.00109 0.00000 -0.01904 -0.01890 0.96651 A31 1.84372 0.00283 0.00000 0.02145 0.02097 1.86469 A32 1.88340 -0.00110 0.00000 -0.00800 -0.00789 1.87552 A33 1.75313 0.00630 0.00000 0.03248 0.03241 1.78554 A34 2.34223 -0.00460 0.00000 -0.05486 -0.05496 2.28727 A35 1.91509 -0.00264 0.00000 -0.00577 -0.00599 1.90909 A36 1.95220 0.00585 0.00000 0.04564 0.04496 1.99715 A37 1.94079 -0.00117 0.00000 -0.01054 -0.01050 1.93029 A38 1.87194 0.00172 0.00000 0.00962 0.00966 1.88160 A39 1.97682 -0.00204 0.00000 -0.00579 -0.00588 1.97094 A40 1.83700 -0.00068 0.00000 -0.00065 -0.00065 1.83635 A41 1.92620 0.00176 0.00000 0.00696 0.00693 1.93313 A42 1.90461 0.00055 0.00000 0.00108 0.00111 1.90572 A43 1.97682 -0.00124 0.00000 -0.00536 -0.00539 1.97143 A44 1.94078 -0.00020 0.00000 -0.00451 -0.00445 1.93633 A45 1.87194 0.00107 0.00000 0.00706 0.00708 1.87902 A46 1.92620 0.00041 0.00000 0.00210 0.00193 1.92813 A47 1.90461 0.00043 0.00000 0.00036 0.00037 1.90498 A48 1.83700 -0.00036 0.00000 0.00107 0.00118 1.83818 A49 1.69935 0.00263 0.00000 0.03188 0.03169 1.73104 A50 1.86467 0.00066 0.00000 -0.00053 -0.00044 1.86423 A51 1.86467 0.00068 0.00000 -0.00056 -0.00038 1.86428 A52 1.85812 0.00387 0.00000 0.01375 0.01367 1.87178 A53 1.88788 0.00095 0.00000 0.01667 0.01617 1.90405 A54 1.89570 0.00148 0.00000 0.01535 0.01513 1.91084 A55 1.88788 0.00103 0.00000 0.01667 0.01621 1.90408 A56 1.89570 0.00140 0.00000 0.01534 0.01509 1.91080 A57 2.03122 -0.00774 0.00000 -0.07112 -0.07105 1.96017 D1 -1.15344 0.00047 0.00000 0.00250 0.00288 -1.15055 D2 -1.26464 0.00258 0.00000 0.03102 0.03112 -1.23352 D3 -2.93926 0.00001 0.00000 -0.01012 -0.00973 -2.94898 D4 0.55028 0.00327 0.00000 0.01984 0.01983 0.57010 D5 1.77922 -0.00129 0.00000 -0.01914 -0.01885 1.76038 D6 1.66802 0.00083 0.00000 0.00937 0.00938 1.67741 D7 -0.00659 -0.00174 0.00000 -0.03177 -0.03146 -0.03806 D8 -2.80025 0.00152 0.00000 -0.00180 -0.00190 -2.80215 D9 -0.00002 -0.00019 0.00000 -0.00262 -0.00258 -0.00260 D10 2.93818 -0.00210 0.00000 -0.02542 -0.02579 2.91239 D11 -2.93822 0.00184 0.00000 0.02161 0.02206 -2.91616 D12 -0.00002 -0.00006 0.00000 -0.00120 -0.00115 -0.00116 D13 1.00657 -0.00052 0.00000 -0.00317 -0.00308 1.00349 D14 -0.99801 0.00001 0.00000 -0.00882 -0.00851 -1.00652 D15 3.13723 -0.00144 0.00000 -0.01231 -0.01234 3.12488 D16 1.13265 -0.00091 0.00000 -0.01796 -0.01777 1.11487 D17 -1.11986 -0.00131 0.00000 -0.00247 -0.00264 -1.12250 D18 -3.12444 -0.00078 0.00000 -0.00812 -0.00807 -3.13251 D19 2.43679 -0.00032 0.00000 -0.00792 -0.00809 2.42870 D20 -1.76446 -0.00073 0.00000 -0.00397 -0.00367 -1.76812 D21 0.28229 -0.00068 0.00000 0.00213 0.00208 0.28437 D22 -0.52426 -0.00253 0.00000 -0.01301 -0.01296 -0.53721 D23 -2.70521 -0.00195 0.00000 -0.00808 -0.00789 -2.71311 D24 1.57822 -0.00202 0.00000 -0.01103 -0.01100 1.56722 D25 1.20059 0.00088 0.00000 0.01280 0.01286 1.21346 D26 -0.98036 0.00146 0.00000 0.01773 0.01793 -0.96243 D27 -2.98012 0.00139 0.00000 0.01478 0.01482 -2.96529 D28 1.64695 -0.00001 0.00000 -0.00551 -0.00547 1.64148 D29 -0.53401 0.00057 0.00000 -0.00058 -0.00040 -0.53441 D30 -2.53376 0.00050 0.00000 -0.00353 -0.00351 -2.53727 D31 2.94746 0.00081 0.00000 0.01945 0.01954 2.96701 D32 0.76651 0.00139 0.00000 0.02438 0.02461 0.79112 D33 -1.23324 0.00132 0.00000 0.02143 0.02150 -1.21174 D34 1.15344 -0.00007 0.00000 -0.00195 -0.00229 1.15115 D35 -1.77922 0.00155 0.00000 0.01833 0.01809 -1.76113 D36 1.26458 -0.00296 0.00000 -0.03735 -0.03738 1.22720 D37 -1.66808 -0.00133 0.00000 -0.01707 -0.01701 -1.68509 D38 2.93924 0.00016 0.00000 0.01147 0.01116 2.95040 D39 0.00658 0.00178 0.00000 0.03175 0.03153 0.03811 D40 -0.55029 -0.00332 0.00000 -0.01898 -0.01901 -0.56930 D41 2.80023 -0.00170 0.00000 0.00130 0.00137 2.80160 D42 -1.00646 0.00063 0.00000 0.01078 0.01082 -0.99564 D43 0.99811 0.00009 0.00000 0.01589 0.01567 1.01377 D44 -3.13712 0.00174 0.00000 0.01939 0.01941 -3.11771 D45 -1.13256 0.00119 0.00000 0.02450 0.02426 -1.10830 D46 1.11996 0.00159 0.00000 0.00986 0.01008 1.13004 D47 3.12452 0.00104 0.00000 0.01497 0.01493 3.13946 D48 2.70535 0.00277 0.00000 0.01664 0.01665 2.72200 D49 -1.57808 0.00233 0.00000 0.01585 0.01585 -1.56223 D50 0.52439 0.00293 0.00000 0.02021 0.02018 0.54457 D51 0.98047 -0.00079 0.00000 -0.00875 -0.00880 0.97167 D52 2.98023 -0.00124 0.00000 -0.00953 -0.00961 2.97062 D53 -1.20049 -0.00063 0.00000 -0.00518 -0.00527 -1.20576 D54 0.53414 0.00055 0.00000 0.01300 0.01319 0.54733 D55 2.53389 0.00011 0.00000 0.01221 0.01239 2.54628 D56 -1.64682 0.00072 0.00000 0.01657 0.01672 -1.63010 D57 -0.76638 -0.00080 0.00000 -0.01613 -0.01622 -0.78260 D58 1.23338 -0.00124 0.00000 -0.01692 -0.01702 1.21636 D59 -2.94734 -0.00063 0.00000 -0.01256 -0.01269 -2.96003 D60 1.10222 0.00075 0.00000 0.03182 0.03188 1.13410 D61 -2.49671 -0.00259 0.00000 0.00327 0.00285 -2.49386 D62 -0.00006 0.00004 0.00000 -0.00446 -0.00439 -0.00446 D63 1.69719 -0.00308 0.00000 -0.00701 -0.00731 1.68988 D64 -1.89484 -0.00550 0.00000 -0.03551 -0.03529 -1.93012 D65 -1.69730 0.00332 0.00000 0.00974 0.01001 -1.68729 D66 -0.00005 0.00021 0.00000 0.00718 0.00709 0.00705 D67 2.69112 -0.00221 0.00000 -0.02132 -0.02088 2.67023 D68 1.89476 0.00525 0.00000 0.02864 0.02841 1.92316 D69 -2.69118 0.00213 0.00000 0.02608 0.02549 -2.66569 D70 -0.00001 -0.00029 0.00000 -0.00241 -0.00249 -0.00250 D71 1.91163 0.00138 0.00000 0.01139 0.01122 1.92285 D72 -2.86749 0.00361 0.00000 0.04459 0.04533 -2.82216 D73 -0.06888 0.00038 0.00000 0.00807 0.00791 -0.06097 D74 -0.39122 -0.00036 0.00000 -0.00692 -0.00704 -0.39826 D75 0.52616 -0.00310 0.00000 -0.04711 -0.04794 0.47822 D76 -1.91160 -0.00071 0.00000 -0.00852 -0.00827 -1.91987 D77 0.06890 0.00008 0.00000 -0.00426 -0.00398 0.06492 D78 2.86754 -0.00414 0.00000 -0.05088 -0.05223 2.81530 D79 -0.00009 -0.00033 0.00000 -0.00513 -0.00513 -0.00521 D80 2.18872 -0.00122 0.00000 -0.01353 -0.01358 2.17514 D81 -2.08392 -0.00118 0.00000 -0.01087 -0.01086 -2.09478 D82 -2.18890 0.00139 0.00000 0.00777 0.00781 -2.18109 D83 -0.00009 0.00049 0.00000 -0.00063 -0.00065 -0.00074 D84 2.01046 0.00053 0.00000 0.00203 0.00207 2.01253 D85 2.08373 0.00091 0.00000 0.00405 0.00406 2.08779 D86 -2.01065 0.00002 0.00000 -0.00435 -0.00440 -2.01504 D87 -0.00010 0.00006 0.00000 -0.00169 -0.00168 -0.00177 D88 0.55295 0.00023 0.00000 0.01660 0.01661 0.56956 D89 -1.65614 0.00169 0.00000 0.02540 0.02551 -1.63063 D90 2.57436 0.00119 0.00000 0.02332 0.02343 2.59779 D91 0.10846 0.00006 0.00000 -0.00920 -0.00899 0.09947 D92 2.13391 0.00369 0.00000 0.02531 0.02560 2.15950 D93 -1.92998 -0.00435 0.00000 -0.04205 -0.04224 -1.97222 D94 -0.10846 -0.00023 0.00000 0.00780 0.00752 -0.10095 D95 -2.13391 -0.00381 0.00000 -0.02671 -0.02705 -2.16096 D96 1.92997 0.00423 0.00000 0.04065 0.04080 1.97077 Item Value Threshold Converged? Maximum Force 0.015612 0.000450 NO RMS Force 0.003659 0.000300 NO Maximum Displacement 0.203173 0.001800 NO RMS Displacement 0.037048 0.001200 NO Predicted change in Energy=-8.683740D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.650230 0.710035 1.481210 2 6 0 -1.043812 1.365699 0.335146 3 6 0 -1.042438 -1.365060 0.337125 4 6 0 -0.647969 -0.707407 1.481712 5 6 0 0.677805 0.691404 -0.966004 6 1 0 0.268552 1.405925 -1.658178 7 6 0 0.675492 -0.686584 -0.968816 8 1 0 0.266169 -1.390824 -1.671201 9 1 0 -0.883089 -2.438418 0.244605 10 1 0 -0.886175 2.439294 0.242349 11 6 0 -2.097363 -0.777226 -0.572881 12 1 0 -1.989498 -1.170252 -1.595122 13 1 0 -3.079830 -1.137358 -0.226684 14 6 0 -2.095474 0.774584 -0.577149 15 1 0 -1.985650 1.156753 -1.603879 16 1 0 -3.077864 1.138218 -0.234618 17 1 0 -0.145323 -1.242224 2.283613 18 1 0 -0.150292 1.247180 2.283214 19 8 0 1.787920 1.151337 -0.257744 20 8 0 1.785933 -1.152811 -0.265146 21 6 0 2.453163 -0.003019 0.264281 22 1 0 3.496415 -0.002799 -0.079692 23 1 0 2.375484 -0.006497 1.358234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377775 0.000000 3 C 2.401828 2.730760 0.000000 4 C 1.417444 2.401890 1.377749 0.000000 5 C 2.784400 2.260892 2.981011 3.115391 0.000000 6 H 3.344276 2.386893 3.657634 3.894239 1.075702 7 C 3.116202 2.977951 2.262099 2.785151 1.377993 8 H 3.897575 3.652383 2.397183 3.353143 2.236609 9 H 3.390601 3.808587 1.089059 2.140587 3.701047 10 H 2.140276 1.089067 3.808742 3.390353 2.638422 11 C 2.919834 2.554723 1.512127 2.515347 3.164329 12 H 3.846159 3.324351 2.160660 3.388338 3.313013 13 H 3.497530 3.275106 2.126193 3.002902 4.243912 14 C 2.515897 1.512512 2.553989 2.920698 2.801644 15 H 3.391264 2.165765 3.319139 3.845173 2.778026 16 H 3.003466 2.124558 3.276622 3.500930 3.852222 17 H 2.170276 3.377139 2.146793 1.087073 3.869944 18 H 1.087048 2.146484 3.377424 2.170369 3.398831 19 O 3.027091 2.901064 3.833672 3.523377 1.394821 20 O 3.529142 3.835453 2.899562 3.028824 2.262803 21 C 3.408873 3.755961 3.752291 3.405190 2.268859 22 H 4.487673 4.760098 4.757171 4.484458 3.035132 23 H 3.111831 3.823770 3.817139 3.106089 2.961632 6 7 8 9 10 6 H 0.000000 7 C 2.240406 0.000000 8 H 2.796781 1.075566 0.000000 9 H 4.441378 2.640168 2.467501 0.000000 10 H 2.452193 3.698221 4.433890 4.877713 0.000000 11 C 3.397289 2.802446 2.677517 2.214114 3.532362 12 H 3.426288 2.779993 2.267702 2.493388 4.197910 13 H 4.441748 3.854400 3.653298 2.596255 4.221914 14 C 2.675039 3.157003 3.385750 3.531082 2.214778 15 H 2.268581 3.298920 3.400790 4.190201 2.502462 16 H 3.646462 4.237526 4.431973 4.223626 2.593028 17 H 4.766729 3.400113 3.978940 2.476435 4.274248 18 H 3.966763 3.872605 4.771783 4.275109 2.475437 19 O 2.081949 2.262979 3.282707 4.502552 3.009935 20 O 3.284831 1.394847 2.084064 3.006045 4.505655 21 C 3.233187 2.268899 3.233425 4.130633 4.137216 22 H 3.859433 3.035739 3.859275 5.021699 5.027387 23 H 3.941173 2.961023 3.942467 4.215769 4.226762 11 12 13 14 15 11 C 0.000000 12 H 1.100492 0.000000 13 H 1.102174 1.750009 0.000000 14 C 1.551818 2.197701 2.178831 0.000000 15 H 2.194473 2.327024 2.890820 1.101040 0.000000 16 H 2.178240 2.892152 2.275591 1.102110 1.751613 17 H 3.490879 4.295433 3.863148 4.006814 4.924884 18 H 4.005819 4.926272 4.535174 3.491240 4.299559 19 O 4.349033 4.631116 5.379040 3.914679 4.006487 20 O 3.913534 4.002876 4.865939 4.344827 4.620728 21 C 4.691218 4.955507 5.669372 4.690711 4.953600 22 H 5.668626 5.809880 6.675015 5.667540 5.806956 23 H 4.932504 5.397195 5.792345 4.934092 5.398774 16 17 18 19 20 16 H 0.000000 17 H 4.539580 0.000000 18 H 3.862904 2.489410 0.000000 19 O 4.865856 3.990621 3.197236 0.000000 20 O 5.376454 3.199050 4.000384 2.304160 0.000000 21 C 5.669531 3.516456 3.523786 1.430942 1.430913 22 H 6.674358 4.514825 4.521531 2.069465 2.069461 23 H 5.795391 2.955980 2.967632 2.072968 2.072914 21 22 23 21 C 0.000000 22 H 1.098495 0.000000 23 H 1.096713 1.823219 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.693622 0.712773 1.460416 2 6 0 -1.055055 1.366145 0.302515 3 6 0 -1.053418 -1.364605 0.309839 4 6 0 -0.691210 -0.704666 1.463736 5 6 0 0.702377 0.689622 -0.948637 6 1 0 0.312569 1.402729 -1.653379 7 6 0 0.700303 -0.688370 -0.948834 8 1 0 0.310878 -1.394040 -1.661028 9 1 0 -0.891418 -2.438113 0.223901 10 1 0 -0.895008 2.439585 0.212079 11 6 0 -2.082534 -0.778717 -0.630471 12 1 0 -1.946060 -1.173707 -1.648528 13 1 0 -3.074262 -1.138345 -0.311202 14 6 0 -2.080708 0.773082 -0.637700 15 1 0 -1.942240 1.153277 -1.661696 16 1 0 -3.072340 1.137212 -0.323501 17 1 0 -0.211139 -1.237840 2.280426 18 1 0 -0.216385 1.251558 2.275051 19 8 0 1.792183 1.151117 -0.210485 20 8 0 1.790673 -1.153041 -0.213462 21 6 0 2.442693 -0.002110 0.332193 22 1 0 3.495161 -0.002378 0.017549 23 1 0 2.334433 -0.003479 1.423549 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9394381 1.0402911 0.9640843 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 654.0433248813 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= 1.04D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\Zinan_Wang_EX2_TS_ENDO_OPT_B3LYP_chris.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999909 0.000847 0.013477 -0.000009 Ang= 1.55 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) = -500.487197386 A.U. after 12 cycles NFock= 12 Conv=0.57D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003062216 -0.005771124 0.005760727 2 6 0.000422538 0.001386294 -0.003280936 3 6 0.000469465 -0.001456249 -0.003067744 4 6 -0.003152590 0.005756787 0.005842244 5 6 0.004016585 0.004088160 0.004231025 6 1 0.001711989 -0.002739180 -0.006443351 7 6 0.003872910 -0.003482594 0.003703044 8 1 0.001628596 0.002210059 -0.006103299 9 1 -0.000905505 -0.000135177 0.002178089 10 1 -0.001022704 0.000150066 0.002156502 11 6 -0.004500282 -0.003035706 0.000507474 12 1 0.000217178 -0.000203807 0.001419782 13 1 0.001597275 0.000731706 -0.000999459 14 6 -0.004735082 0.002608000 0.000130068 15 1 0.000417050 0.000770532 0.002005484 16 1 0.001502151 -0.000736108 -0.001268100 17 1 0.000653666 -0.000462653 -0.000565010 18 1 0.000669508 0.000455107 -0.000567497 19 8 0.001413675 -0.004578993 -0.000319132 20 8 0.001463232 0.004433108 -0.000382398 21 6 -0.006579298 0.000019058 -0.007004165 22 1 0.000679882 -0.000017203 0.002724289 23 1 0.003221979 0.000009916 -0.000657635 ------------------------------------------------------------------- Cartesian Forces: Max 0.007004165 RMS 0.002972494 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004350678 RMS 0.001264337 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 --- -0.02744 0.00020 0.00208 0.00306 0.00394 Eigenvalues --- 0.00731 0.01036 0.01183 0.01218 0.01227 Eigenvalues --- 0.01556 0.01688 0.01923 0.02056 0.02807 Eigenvalues --- 0.03010 0.03304 0.03477 0.03537 0.03850 Eigenvalues --- 0.04046 0.05176 0.05533 0.06000 0.06269 Eigenvalues --- 0.06541 0.06956 0.07563 0.07908 0.08380 Eigenvalues --- 0.09088 0.09702 0.09910 0.10968 0.11560 Eigenvalues --- 0.11674 0.12087 0.13497 0.15977 0.18224 Eigenvalues --- 0.22204 0.23483 0.24468 0.25964 0.26711 Eigenvalues --- 0.27518 0.29020 0.29813 0.29993 0.30274 Eigenvalues --- 0.31591 0.32705 0.33102 0.33652 0.34812 Eigenvalues --- 0.35131 0.35166 0.35971 0.36056 0.37601 Eigenvalues --- 0.42582 0.45243 0.47316 Eigenvectors required to have negative eigenvalues: R9 R4 D69 D67 D78 1 0.48985 0.46001 -0.23975 0.21783 0.19070 D63 R5 D72 D65 R10 1 -0.18751 0.17095 -0.16827 0.15797 0.14800 RFO step: Lambda0=4.472868196D-07 Lambda=-4.57536707D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.983 Iteration 1 RMS(Cart)= 0.03418558 RMS(Int)= 0.00081067 Iteration 2 RMS(Cart)= 0.00066265 RMS(Int)= 0.00047336 Iteration 3 RMS(Cart)= 0.00000056 RMS(Int)= 0.00047336 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60362 0.00427 0.00000 0.00790 0.00780 2.61142 R2 2.67858 -0.00392 0.00000 -0.00818 -0.00819 2.67039 R3 2.05422 0.00011 0.00000 0.00077 0.00077 2.05499 R4 4.27247 0.00375 0.00000 0.07807 0.07733 4.34979 R5 4.51057 0.00349 0.00000 0.16405 0.16402 4.67459 R6 2.05804 -0.00018 0.00000 -0.00041 -0.00041 2.05762 R7 2.85823 0.00093 0.00000 0.00302 0.00237 2.86061 R8 2.60357 0.00435 0.00000 0.00814 0.00823 2.61180 R9 4.27475 0.00380 0.00000 0.07723 0.07698 4.35173 R10 4.53002 0.00414 0.00000 0.17372 0.17440 4.70442 R11 2.05802 -0.00018 0.00000 -0.00050 -0.00050 2.05752 R12 2.85751 0.00100 0.00000 0.00408 0.00427 2.86177 R13 2.05427 0.00011 0.00000 0.00077 0.00077 2.05504 R14 2.03278 0.00074 0.00000 0.00566 0.00582 2.03860 R15 2.60403 0.00080 0.00000 0.00224 0.00223 2.60626 R16 2.63583 -0.00194 0.00000 -0.01082 -0.01079 2.62504 R17 4.28700 0.00058 0.00000 0.04553 0.04606 4.33305 R18 2.03253 0.00065 0.00000 0.00602 0.00598 2.03851 R19 2.63588 -0.00190 0.00000 -0.00914 -0.00909 2.62679 R20 2.07963 -0.00122 0.00000 -0.00389 -0.00389 2.07574 R21 2.08281 -0.00198 0.00000 -0.00624 -0.00624 2.07657 R22 2.93251 0.00154 0.00000 0.01144 0.01158 2.94409 R23 2.08066 -0.00119 0.00000 -0.00412 -0.00409 2.07657 R24 2.08269 -0.00198 0.00000 -0.00624 -0.00624 2.07644 R25 2.70409 -0.00377 0.00000 -0.01140 -0.01152 2.69257 R26 2.70403 -0.00377 0.00000 -0.01230 -0.01238 2.69165 R27 2.07585 -0.00021 0.00000 0.00248 0.00248 2.07833 R28 2.07249 -0.00088 0.00000 0.00051 0.00051 2.07300 A1 2.06762 -0.00013 0.00000 0.00099 0.00083 2.06845 A2 2.10590 -0.00058 0.00000 -0.00889 -0.00885 2.09705 A3 2.08649 0.00053 0.00000 0.00396 0.00386 2.09035 A4 1.69034 0.00116 0.00000 0.01613 0.01646 1.70680 A5 2.14793 0.00111 0.00000 0.00593 0.00576 2.15369 A6 2.09284 -0.00057 0.00000 -0.01178 -0.01220 2.08064 A7 2.11107 -0.00005 0.00000 -0.00455 -0.00439 2.10668 A8 1.70596 -0.00011 0.00000 0.01645 0.01656 1.72251 A9 1.63662 0.00034 0.00000 -0.00086 -0.00137 1.63525 A10 1.40265 0.00082 0.00000 0.04086 0.04100 1.44365 A11 1.45571 -0.00050 0.00000 -0.01246 -0.01271 1.44300 A12 2.02029 0.00010 0.00000 0.00480 0.00456 2.02485 A13 1.69008 0.00113 0.00000 0.01729 0.01761 1.70769 A14 2.14699 0.00103 0.00000 0.00630 0.00580 2.15279 A15 2.09340 -0.00061 0.00000 -0.01157 -0.01194 2.08146 A16 2.11080 -0.00003 0.00000 -0.00663 -0.00681 2.10399 A17 1.70666 -0.00011 0.00000 0.01623 0.01637 1.72303 A18 1.63663 0.00044 0.00000 0.00042 0.00009 1.63672 A19 1.40844 0.00105 0.00000 0.04229 0.04227 1.45071 A20 1.45135 -0.00058 0.00000 -0.01161 -0.01113 1.44021 A21 2.01983 0.00010 0.00000 0.00581 0.00571 2.02554 A22 2.06756 -0.00007 0.00000 0.00086 0.00090 2.06846 A23 2.08630 0.00049 0.00000 0.00403 0.00390 2.09020 A24 2.10642 -0.00059 0.00000 -0.00871 -0.00883 2.09759 A25 1.87354 -0.00038 0.00000 -0.00610 -0.00565 1.86789 A26 1.78797 0.00249 0.00000 0.02318 0.02263 1.81061 A27 2.29466 -0.00162 0.00000 -0.05209 -0.05325 2.24141 A28 1.99380 0.00176 0.00000 0.02385 0.02255 2.01636 A29 1.90934 -0.00081 0.00000 -0.00023 -0.00033 1.90901 A30 0.96651 -0.00061 0.00000 -0.02930 -0.02908 0.93743 A31 1.86469 0.00107 0.00000 -0.01536 -0.01727 1.84742 A32 1.87552 -0.00044 0.00000 -0.00495 -0.00519 1.87033 A33 1.78554 0.00262 0.00000 0.02151 0.02149 1.80703 A34 2.28727 -0.00202 0.00000 -0.05048 -0.05123 2.23604 A35 1.90909 -0.00087 0.00000 -0.00139 -0.00155 1.90755 A36 1.99715 0.00203 0.00000 0.02022 0.01822 2.01538 A37 1.93029 -0.00050 0.00000 -0.00564 -0.00565 1.92464 A38 1.88160 0.00061 0.00000 0.00415 0.00428 1.88588 A39 1.97094 -0.00060 0.00000 -0.00193 -0.00212 1.96882 A40 1.83635 -0.00017 0.00000 0.00118 0.00115 1.83750 A41 1.93313 0.00054 0.00000 0.00320 0.00328 1.93642 A42 1.90572 0.00016 0.00000 -0.00064 -0.00061 1.90510 A43 1.97143 -0.00038 0.00000 -0.00209 -0.00199 1.96944 A44 1.93633 -0.00020 0.00000 -0.00818 -0.00822 1.92812 A45 1.87902 0.00041 0.00000 0.00544 0.00527 1.88429 A46 1.92813 0.00015 0.00000 0.00515 0.00490 1.93304 A47 1.90498 0.00012 0.00000 -0.00046 -0.00031 1.90467 A48 1.83818 -0.00007 0.00000 0.00044 0.00067 1.83885 A49 1.73104 0.00125 0.00000 0.03801 0.03770 1.76874 A50 1.86423 0.00040 0.00000 -0.00122 -0.00117 1.86306 A51 1.86428 0.00041 0.00000 -0.00107 -0.00099 1.86330 A52 1.87178 0.00088 0.00000 0.00666 0.00643 1.87821 A53 1.90405 0.00049 0.00000 0.00920 0.00899 1.91305 A54 1.91084 0.00063 0.00000 0.00553 0.00567 1.91650 A55 1.90408 0.00052 0.00000 0.00930 0.00910 1.91318 A56 1.91080 0.00060 0.00000 0.00637 0.00650 1.91730 A57 1.96017 -0.00295 0.00000 -0.03517 -0.03515 1.92502 D1 -1.15055 0.00026 0.00000 0.00449 0.00489 -1.14567 D2 -1.23352 0.00127 0.00000 0.02941 0.02973 -1.20379 D3 -2.94898 -0.00019 0.00000 -0.02191 -0.02149 -2.97048 D4 0.57010 0.00138 0.00000 0.01258 0.01256 0.58266 D5 1.76038 -0.00057 0.00000 -0.01425 -0.01400 1.74638 D6 1.67741 0.00044 0.00000 0.01067 0.01084 1.68825 D7 -0.03806 -0.00101 0.00000 -0.04065 -0.04038 -0.07843 D8 -2.80215 0.00055 0.00000 -0.00616 -0.00633 -2.80848 D9 -0.00260 -0.00008 0.00000 -0.00094 -0.00080 -0.00340 D10 2.91239 -0.00100 0.00000 -0.02074 -0.02090 2.89149 D11 -2.91616 0.00089 0.00000 0.01932 0.01973 -2.89643 D12 -0.00116 -0.00003 0.00000 -0.00048 -0.00037 -0.00153 D13 1.00349 -0.00019 0.00000 -0.00273 -0.00292 1.00057 D14 -1.00652 -0.00025 0.00000 -0.01050 -0.01051 -1.01703 D15 3.12488 -0.00054 0.00000 -0.00746 -0.00756 3.11733 D16 1.11487 -0.00060 0.00000 -0.01522 -0.01515 1.09972 D17 -1.12250 -0.00038 0.00000 -0.00040 -0.00075 -1.12325 D18 -3.13251 -0.00044 0.00000 -0.00816 -0.00835 -3.14086 D19 2.42870 -0.00022 0.00000 -0.00565 -0.00557 2.42313 D20 -1.76812 -0.00019 0.00000 0.00782 0.00830 -1.75983 D21 0.28437 -0.00013 0.00000 0.00698 0.00712 0.29149 D22 -0.53721 -0.00110 0.00000 -0.00664 -0.00664 -0.54385 D23 -2.71311 -0.00086 0.00000 -0.00551 -0.00525 -2.71836 D24 1.56722 -0.00091 0.00000 -0.00482 -0.00468 1.56254 D25 1.21346 0.00047 0.00000 0.01104 0.01112 1.22457 D26 -0.96243 0.00072 0.00000 0.01218 0.01250 -0.94993 D27 -2.96529 0.00067 0.00000 0.01287 0.01308 -2.95222 D28 1.64148 -0.00010 0.00000 -0.00890 -0.00908 1.63240 D29 -0.53441 0.00014 0.00000 -0.00777 -0.00769 -0.54210 D30 -2.53727 0.00009 0.00000 -0.00708 -0.00712 -2.54439 D31 2.96701 0.00054 0.00000 0.02981 0.02975 2.99676 D32 0.79112 0.00079 0.00000 0.03094 0.03113 0.82225 D33 -1.21174 0.00074 0.00000 0.03163 0.03171 -1.18003 D34 1.15115 -0.00017 0.00000 -0.00463 -0.00504 1.14612 D35 -1.76113 0.00061 0.00000 0.01367 0.01343 -1.74770 D36 1.22720 -0.00144 0.00000 -0.03148 -0.03139 1.19581 D37 -1.68509 -0.00066 0.00000 -0.01318 -0.01292 -1.69801 D38 2.95040 0.00025 0.00000 0.02230 0.02192 2.97232 D39 0.03811 0.00103 0.00000 0.04060 0.04039 0.07850 D40 -0.56930 -0.00139 0.00000 -0.01452 -0.01458 -0.58388 D41 2.80160 -0.00060 0.00000 0.00378 0.00389 2.80549 D42 -0.99564 0.00033 0.00000 0.01055 0.01061 -0.98503 D43 1.01377 0.00037 0.00000 0.01674 0.01654 1.03031 D44 -3.11771 0.00072 0.00000 0.01481 0.01471 -3.10300 D45 -1.10830 0.00075 0.00000 0.02101 0.02063 -1.08766 D46 1.13004 0.00055 0.00000 0.00650 0.00644 1.13649 D47 3.13946 0.00058 0.00000 0.01270 0.01237 -3.13136 D48 2.72200 0.00119 0.00000 0.01556 0.01553 2.73754 D49 -1.56223 0.00107 0.00000 0.01633 0.01632 -1.54591 D50 0.54457 0.00131 0.00000 0.01716 0.01715 0.56172 D51 0.97167 -0.00041 0.00000 -0.00392 -0.00402 0.96765 D52 2.97062 -0.00053 0.00000 -0.00316 -0.00323 2.96739 D53 -1.20576 -0.00029 0.00000 -0.00233 -0.00241 -1.20817 D54 0.54733 0.00034 0.00000 0.01729 0.01745 0.56478 D55 2.54628 0.00022 0.00000 0.01806 0.01824 2.56452 D56 -1.63010 0.00046 0.00000 0.01889 0.01907 -1.61104 D57 -0.78260 -0.00053 0.00000 -0.02324 -0.02338 -0.80598 D58 1.21636 -0.00065 0.00000 -0.02248 -0.02260 1.19376 D59 -2.96003 -0.00041 0.00000 -0.02165 -0.02177 -2.98180 D60 1.13410 0.00072 0.00000 0.08245 0.08032 1.21443 D61 -2.49386 -0.00111 0.00000 0.00994 0.00846 -2.48540 D62 -0.00446 -0.00005 0.00000 -0.00424 -0.00401 -0.00847 D63 1.68988 -0.00093 0.00000 0.04464 0.04347 1.73335 D64 -1.93012 -0.00247 0.00000 -0.02606 -0.02562 -1.95574 D65 -1.68729 0.00106 0.00000 -0.04451 -0.04322 -1.73051 D66 0.00705 0.00017 0.00000 0.00437 0.00427 0.01132 D67 2.67023 -0.00136 0.00000 -0.06633 -0.06483 2.60541 D68 1.92316 0.00227 0.00000 0.01948 0.01925 1.94241 D69 -2.66569 0.00138 0.00000 0.06836 0.06673 -2.59895 D70 -0.00250 -0.00015 0.00000 -0.00234 -0.00236 -0.00486 D71 1.92285 0.00066 0.00000 0.02053 0.02057 1.94341 D72 -2.82216 0.00206 0.00000 0.08959 0.09119 -2.73097 D73 -0.06097 0.00022 0.00000 0.01637 0.01610 -0.04487 D74 -0.39826 -0.00025 0.00000 -0.01330 -0.01378 -0.41204 D75 0.47822 -0.00166 0.00000 -0.07736 -0.07820 0.40001 D76 -1.91987 -0.00040 0.00000 -0.01684 -0.01627 -1.93614 D77 0.06492 0.00003 0.00000 -0.01265 -0.01236 0.05255 D78 2.81530 -0.00230 0.00000 -0.09081 -0.09201 2.72329 D79 -0.00521 -0.00015 0.00000 -0.00694 -0.00700 -0.01221 D80 2.17514 -0.00058 0.00000 -0.01530 -0.01554 2.15960 D81 -2.09478 -0.00051 0.00000 -0.01215 -0.01216 -2.10693 D82 -2.18109 0.00054 0.00000 -0.00052 -0.00049 -2.18158 D83 -0.00074 0.00011 0.00000 -0.00888 -0.00903 -0.00977 D84 2.01253 0.00018 0.00000 -0.00573 -0.00565 2.00689 D85 2.08779 0.00035 0.00000 -0.00338 -0.00339 2.08440 D86 -2.01504 -0.00008 0.00000 -0.01174 -0.01193 -2.02697 D87 -0.00177 -0.00002 0.00000 -0.00859 -0.00854 -0.01031 D88 0.56956 0.00035 0.00000 0.02790 0.02853 0.59809 D89 -1.63063 0.00088 0.00000 0.03284 0.03356 -1.59707 D90 2.59779 0.00070 0.00000 0.03053 0.03105 2.62884 D91 0.09947 -0.00011 0.00000 -0.02336 -0.02302 0.07645 D92 2.15950 0.00126 0.00000 -0.00368 -0.00356 2.15594 D93 -1.97222 -0.00168 0.00000 -0.03781 -0.03774 -2.00996 D94 -0.10095 0.00001 0.00000 0.02197 0.02162 -0.07933 D95 -2.16096 -0.00133 0.00000 0.00236 0.00222 -2.15874 D96 1.97077 0.00160 0.00000 0.03587 0.03580 2.00657 Item Value Threshold Converged? Maximum Force 0.004351 0.000450 NO RMS Force 0.001264 0.000300 NO Maximum Displacement 0.184467 0.001800 NO RMS Displacement 0.034115 0.001200 NO Predicted change in Energy=-2.649989D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.703484 0.708347 1.511686 2 6 0 -1.067458 1.366365 0.352295 3 6 0 -1.063001 -1.366206 0.354633 4 6 0 -0.699113 -0.704758 1.512339 5 6 0 0.702173 0.693712 -0.957010 6 1 0 0.310545 1.368511 -1.702025 7 6 0 0.698534 -0.685443 -0.963174 8 1 0 0.310256 -1.346886 -1.721722 9 1 0 -0.913301 -2.442552 0.287243 10 1 0 -0.922244 2.443359 0.284567 11 6 0 -2.110657 -0.781210 -0.569248 12 1 0 -1.987224 -1.179657 -1.585396 13 1 0 -3.095441 -1.137285 -0.236182 14 6 0 -2.106347 0.776707 -0.577494 15 1 0 -1.970579 1.160344 -1.598237 16 1 0 -3.092586 1.141220 -0.258378 17 1 0 -0.201773 -1.242637 2.316051 18 1 0 -0.210770 1.250154 2.315573 19 8 0 1.816894 1.148595 -0.264115 20 8 0 1.815492 -1.150753 -0.279000 21 6 0 2.494988 -0.005011 0.225347 22 1 0 3.533922 -0.003300 -0.135470 23 1 0 2.473100 -0.011666 1.322092 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381902 0.000000 3 C 2.402456 2.732576 0.000000 4 C 1.413112 2.402276 1.382103 0.000000 5 C 2.840871 2.301811 3.013222 3.164965 0.000000 6 H 3.433950 2.473688 3.687160 3.956007 1.078783 7 C 3.167529 3.009835 2.302837 2.842878 1.379173 8 H 3.963153 3.682578 2.489470 3.448232 2.214142 9 H 3.386953 3.812591 1.088793 2.136975 3.740865 10 H 2.136339 1.088848 3.812809 3.386422 2.691005 11 C 2.920480 2.559216 1.514385 2.516208 3.199651 12 H 3.847657 3.329091 2.157012 3.388321 3.337249 13 H 3.490395 3.275254 2.128915 2.997798 4.277150 14 C 2.517414 1.513769 2.559201 2.922746 2.835261 15 H 3.388429 2.159316 3.319767 3.843294 2.787923 16 H 3.004716 2.127148 3.283624 3.503111 3.884398 17 H 2.169114 3.378260 2.145727 1.087481 3.908899 18 H 1.087454 2.145199 3.378894 2.169181 3.442803 19 O 3.114417 2.957511 3.873096 3.594579 1.389110 20 O 3.606668 3.878894 2.955272 3.119463 2.258590 21 C 3.520478 3.819399 3.811673 3.514011 2.258399 22 H 4.601649 4.825619 4.819690 4.596292 3.029779 23 H 3.262675 3.921100 3.908295 3.252616 2.971204 6 7 8 9 10 6 H 0.000000 7 C 2.217017 0.000000 8 H 2.715469 1.078733 0.000000 9 H 4.469808 2.692394 2.594902 0.000000 10 H 2.573250 3.738072 4.462086 4.885920 0.000000 11 C 3.430263 2.838293 2.740257 2.219751 3.541069 12 H 3.433148 2.800840 2.307588 2.500998 4.213928 13 H 4.475316 3.889335 3.721496 2.596041 4.220779 14 C 2.730599 3.186533 3.414510 3.540446 2.218778 15 H 2.292953 3.306720 3.391705 4.201634 2.508003 16 H 3.703658 4.266852 4.462218 4.229706 2.588578 17 H 4.819284 3.445915 4.071444 2.462139 4.269962 18 H 4.053008 3.914531 4.828648 4.271270 2.460674 19 O 2.094048 2.259006 3.259142 4.544700 3.079017 20 O 3.261373 1.390037 2.094195 3.071757 4.553070 21 C 3.220732 2.258941 3.219435 4.190689 4.204223 22 H 3.837463 3.031474 3.835811 5.089836 5.100979 23 H 3.965705 2.970774 3.965541 4.295094 4.316476 11 12 13 14 15 11 C 0.000000 12 H 1.098432 0.000000 13 H 1.098873 1.746516 0.000000 14 C 1.557945 2.203955 2.181323 0.000000 15 H 2.201834 2.340096 2.898208 1.098875 0.000000 16 H 2.180955 2.892970 2.278615 1.098805 1.747709 17 H 3.490230 4.291047 3.859832 4.009708 4.921853 18 H 4.007269 4.927203 4.531296 3.491017 4.292190 19 O 4.386675 4.651651 5.418216 3.953268 4.015591 20 O 3.954169 4.020964 4.911138 4.380071 4.627730 21 C 4.737703 4.974817 5.722582 4.735812 4.962337 22 H 5.714419 5.828306 6.726405 5.711080 5.813199 23 H 5.017988 5.450888 5.891001 5.020089 5.445017 16 17 18 19 20 16 H 0.000000 17 H 4.546126 0.000000 18 H 3.865482 2.492807 0.000000 19 O 4.909489 4.055892 3.282762 0.000000 20 O 5.416900 3.288174 4.074543 2.299397 0.000000 21 C 5.724405 3.629777 3.642198 1.424847 1.424361 22 H 6.725745 4.636952 4.647739 2.071617 2.071292 23 H 5.899483 3.107763 3.127675 2.071923 2.072068 21 22 23 21 C 0.000000 22 H 1.099807 0.000000 23 H 1.096984 1.802748 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.778917 0.713988 1.469003 2 6 0 -1.085948 1.367078 0.290504 3 6 0 -1.080323 -1.365459 0.304163 4 6 0 -0.773918 -0.699100 1.475612 5 6 0 0.746035 0.690331 -0.927767 6 1 0 0.391070 1.361855 -1.693814 7 6 0 0.743354 -0.688839 -0.928497 8 1 0 0.393026 -1.353599 -1.702466 9 1 0 -0.926994 -2.441967 0.248564 10 1 0 -0.938097 2.443886 0.225597 11 6 0 -2.081722 -0.784898 -0.672316 12 1 0 -1.908453 -1.187360 -1.679567 13 1 0 -3.081476 -1.140285 -0.386462 14 6 0 -2.077747 0.772976 -0.686672 15 1 0 -1.892301 1.152581 -1.701086 16 1 0 -3.078611 1.138114 -0.417752 17 1 0 -0.316308 -1.233397 2.304908 18 1 0 -0.326445 1.259365 2.293860 19 8 0 1.825248 1.148753 -0.182934 20 8 0 1.825661 -1.150636 -0.188526 21 6 0 2.479084 -0.002413 0.343852 22 1 0 3.534451 -0.001463 0.034375 23 1 0 2.403480 -0.004656 1.438225 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9277430 1.0104799 0.9418776 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 650.0426041754 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= 1.10D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\Zinan_Wang_EX2_TS_ENDO_OPT_B3LYP_chris.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999945 0.000862 0.010455 -0.000242 Ang= 1.20 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) = -500.489980940 A.U. after 12 cycles NFock= 12 Conv=0.59D-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 -0.000721657 -0.000475526 0.000483159 2 6 -0.000172948 0.000441944 0.000606686 3 6 -0.000390091 -0.000115256 0.000577303 4 6 -0.000758060 0.000278171 0.000475150 5 6 0.000149651 0.000862956 0.000643443 6 1 0.001093319 -0.000522415 -0.001860462 7 6 0.000703850 -0.000482942 0.000364225 8 1 0.000656649 0.000176825 -0.001595393 9 1 -0.000376214 -0.000075156 0.000472779 10 1 -0.000432606 0.000095277 0.000477270 11 6 -0.000342982 -0.000243090 0.000137221 12 1 -0.000004775 0.000011987 0.000059584 13 1 0.000094008 0.000063658 0.000040508 14 6 -0.000775157 -0.000255171 -0.000220059 15 1 0.000039212 0.000399465 0.000440187 16 1 -0.000013695 -0.000080063 -0.000229189 17 1 0.000104610 -0.000009228 -0.000067844 18 1 0.000090974 0.000007045 -0.000068722 19 8 0.000374469 -0.000563923 0.000090855 20 8 0.000298185 0.000472898 0.000102088 21 6 -0.000011270 0.000008931 -0.000866872 22 1 0.000074162 -0.000004088 0.000064559 23 1 0.000320366 0.000007701 -0.000126476 ------------------------------------------------------------------- Cartesian Forces: Max 0.001860462 RMS 0.000492921 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001254265 RMS 0.000263900 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 --- -0.02758 0.00020 0.00215 0.00305 0.00394 Eigenvalues --- 0.00749 0.01042 0.01180 0.01212 0.01247 Eigenvalues --- 0.01557 0.01691 0.01912 0.02053 0.02806 Eigenvalues --- 0.03008 0.03275 0.03462 0.03524 0.03838 Eigenvalues --- 0.04004 0.05172 0.05520 0.05985 0.06255 Eigenvalues --- 0.06459 0.06906 0.07499 0.07906 0.08370 Eigenvalues --- 0.09079 0.09688 0.09903 0.10963 0.11551 Eigenvalues --- 0.11661 0.12066 0.13479 0.15966 0.18155 Eigenvalues --- 0.22188 0.23477 0.24457 0.25957 0.26691 Eigenvalues --- 0.27505 0.28984 0.29810 0.29988 0.30272 Eigenvalues --- 0.31589 0.32705 0.33055 0.33639 0.34761 Eigenvalues --- 0.35131 0.35165 0.35970 0.36055 0.37584 Eigenvalues --- 0.42570 0.45235 0.47304 Eigenvectors required to have negative eigenvalues: R9 R4 D69 D67 D78 1 0.49786 0.46922 -0.22704 0.20619 0.18727 R5 D63 D72 R10 D65 1 0.18289 -0.17854 -0.16586 0.15917 0.14961 RFO step: Lambda0=1.546033130D-05 Lambda=-5.11816546D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02095982 RMS(Int)= 0.00041049 Iteration 2 RMS(Cart)= 0.00045161 RMS(Int)= 0.00017216 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00017216 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61142 0.00026 0.00000 0.00254 0.00248 2.61390 R2 2.67039 -0.00030 0.00000 -0.00271 -0.00274 2.66765 R3 2.05499 -0.00001 0.00000 -0.00001 -0.00001 2.05497 R4 4.34979 0.00115 0.00000 0.00460 0.00422 4.35402 R5 4.67459 0.00114 0.00000 0.07885 0.07889 4.75348 R6 2.05762 0.00001 0.00000 0.00007 0.00007 2.05769 R7 2.86061 0.00029 0.00000 0.00153 0.00125 2.86185 R8 2.61180 0.00015 0.00000 0.00187 0.00190 2.61370 R9 4.35173 0.00125 0.00000 0.02042 0.02049 4.37223 R10 4.70442 0.00120 0.00000 0.06361 0.06373 4.76814 R11 2.05752 -0.00001 0.00000 0.00013 0.00013 2.05765 R12 2.86177 0.00011 0.00000 0.00102 0.00113 2.86290 R13 2.05504 0.00000 0.00000 -0.00002 -0.00002 2.05502 R14 2.03860 0.00020 0.00000 0.00317 0.00330 2.04191 R15 2.60626 0.00044 0.00000 0.00468 0.00464 2.61090 R16 2.62504 0.00018 0.00000 0.00116 0.00121 2.62625 R17 4.33305 0.00030 0.00000 0.05135 0.05156 4.38462 R18 2.03851 0.00029 0.00000 0.00293 0.00290 2.04140 R19 2.62679 0.00015 0.00000 -0.00140 -0.00143 2.62536 R20 2.07574 -0.00006 0.00000 -0.00019 -0.00019 2.07554 R21 2.07657 -0.00009 0.00000 -0.00006 -0.00006 2.07651 R22 2.94409 0.00006 0.00000 0.00082 0.00093 2.94501 R23 2.07657 -0.00012 0.00000 -0.00100 -0.00102 2.07556 R24 2.07644 -0.00008 0.00000 -0.00004 -0.00004 2.07640 R25 2.69257 -0.00031 0.00000 -0.00213 -0.00214 2.69043 R26 2.69165 -0.00030 0.00000 -0.00081 -0.00086 2.69079 R27 2.07833 0.00005 0.00000 0.00174 0.00174 2.08008 R28 2.07300 -0.00013 0.00000 -0.00011 -0.00011 2.07289 A1 2.06845 0.00003 0.00000 -0.00024 -0.00029 2.06816 A2 2.09705 -0.00005 0.00000 -0.00020 -0.00017 2.09689 A3 2.09035 0.00000 0.00000 0.00051 0.00052 2.09087 A4 1.70680 0.00028 0.00000 0.00513 0.00526 1.71206 A5 2.15369 0.00024 0.00000 -0.00004 -0.00018 2.15350 A6 2.08064 -0.00003 0.00000 -0.00288 -0.00299 2.07766 A7 2.10668 -0.00011 0.00000 -0.00272 -0.00266 2.10402 A8 1.72251 0.00003 0.00000 0.00978 0.00976 1.73227 A9 1.63525 -0.00001 0.00000 0.00225 0.00208 1.63733 A10 1.44365 0.00019 0.00000 0.01791 0.01805 1.46169 A11 1.44300 -0.00011 0.00000 -0.00088 -0.00095 1.44205 A12 2.02485 0.00002 0.00000 -0.00121 -0.00131 2.02354 A13 1.70769 0.00027 0.00000 0.00152 0.00160 1.70929 A14 2.15279 0.00023 0.00000 -0.00343 -0.00343 2.14936 A15 2.08146 -0.00008 0.00000 -0.00325 -0.00333 2.07813 A16 2.10399 -0.00007 0.00000 -0.00035 -0.00039 2.10360 A17 1.72303 0.00004 0.00000 0.01040 0.01041 1.73344 A18 1.63672 0.00000 0.00000 -0.00078 -0.00086 1.63586 A19 1.45071 0.00018 0.00000 0.01446 0.01450 1.46522 A20 1.44021 -0.00009 0.00000 -0.00005 -0.00005 1.44016 A21 2.02554 0.00002 0.00000 -0.00080 -0.00075 2.02479 A22 2.06846 0.00003 0.00000 0.00066 0.00070 2.06916 A23 2.09020 0.00000 0.00000 0.00036 0.00034 2.09054 A24 2.09759 -0.00005 0.00000 -0.00084 -0.00086 2.09673 A25 1.86789 -0.00013 0.00000 0.00209 0.00229 1.87017 A26 1.81061 0.00068 0.00000 0.00431 0.00419 1.81480 A27 2.24141 -0.00023 0.00000 -0.02135 -0.02211 2.21930 A28 2.01636 0.00022 0.00000 -0.00059 -0.00098 2.01538 A29 1.90901 -0.00023 0.00000 -0.00224 -0.00247 1.90654 A30 0.93743 -0.00018 0.00000 -0.01640 -0.01630 0.92113 A31 1.84742 0.00011 0.00000 -0.02437 -0.02509 1.82233 A32 1.87033 -0.00014 0.00000 -0.00486 -0.00505 1.86529 A33 1.80703 0.00072 0.00000 0.00513 0.00524 1.81227 A34 2.23604 -0.00020 0.00000 -0.01453 -0.01459 2.22145 A35 1.90755 -0.00022 0.00000 0.00035 0.00028 1.90783 A36 2.01538 0.00017 0.00000 0.00135 0.00118 2.01655 A37 1.92464 -0.00006 0.00000 -0.00056 -0.00057 1.92407 A38 1.88588 0.00003 0.00000 0.00001 0.00010 1.88598 A39 1.96882 0.00001 0.00000 -0.00018 -0.00030 1.96853 A40 1.83750 0.00002 0.00000 0.00052 0.00050 1.83801 A41 1.93642 0.00005 0.00000 0.00084 0.00090 1.93732 A42 1.90510 -0.00005 0.00000 -0.00062 -0.00060 1.90450 A43 1.96944 -0.00007 0.00000 -0.00031 -0.00025 1.96919 A44 1.92812 -0.00013 0.00000 -0.00420 -0.00435 1.92376 A45 1.88429 0.00010 0.00000 0.00114 0.00108 1.88537 A46 1.93304 0.00018 0.00000 0.00360 0.00363 1.93667 A47 1.90467 -0.00005 0.00000 0.00024 0.00029 1.90497 A48 1.83885 -0.00002 0.00000 -0.00049 -0.00041 1.83843 A49 1.76874 0.00035 0.00000 0.01032 0.01013 1.77887 A50 1.86306 0.00025 0.00000 0.00300 0.00259 1.86566 A51 1.86330 0.00025 0.00000 0.00249 0.00189 1.86519 A52 1.87821 -0.00003 0.00000 0.00140 0.00098 1.87919 A53 1.91305 0.00008 0.00000 0.00187 0.00195 1.91500 A54 1.91650 0.00004 0.00000 -0.00095 -0.00083 1.91567 A55 1.91318 0.00008 0.00000 0.00179 0.00187 1.91505 A56 1.91730 0.00005 0.00000 -0.00213 -0.00202 1.91528 A57 1.92502 -0.00020 0.00000 -0.00187 -0.00188 1.92314 D1 -1.14567 0.00002 0.00000 0.00020 0.00030 -1.14536 D2 -1.20379 0.00023 0.00000 0.00890 0.00903 -1.19476 D3 -2.97048 -0.00018 0.00000 -0.01367 -0.01358 -2.98406 D4 0.58266 0.00017 0.00000 0.00543 0.00542 0.58807 D5 1.74638 -0.00006 0.00000 0.00061 0.00066 1.74703 D6 1.68825 0.00014 0.00000 0.00930 0.00939 1.69764 D7 -0.07843 -0.00026 0.00000 -0.01326 -0.01323 -0.09166 D8 -2.80848 0.00008 0.00000 0.00583 0.00577 -2.80272 D9 -0.00340 0.00000 0.00000 0.00016 0.00019 -0.00322 D10 2.89149 -0.00011 0.00000 0.00088 0.00086 2.89235 D11 -2.89643 0.00009 0.00000 -0.00014 -0.00006 -2.89649 D12 -0.00153 -0.00001 0.00000 0.00058 0.00061 -0.00093 D13 1.00057 -0.00015 0.00000 -0.00623 -0.00639 0.99418 D14 -1.01703 -0.00015 0.00000 -0.00654 -0.00648 -1.02352 D15 3.11733 -0.00010 0.00000 -0.00542 -0.00556 3.11177 D16 1.09972 -0.00010 0.00000 -0.00573 -0.00565 1.09407 D17 -1.12325 -0.00008 0.00000 -0.00472 -0.00495 -1.12820 D18 -3.14086 -0.00008 0.00000 -0.00503 -0.00505 3.13728 D19 2.42313 -0.00012 0.00000 0.00276 0.00287 2.42600 D20 -1.75983 0.00002 0.00000 0.01157 0.01172 -1.74810 D21 0.29149 0.00002 0.00000 0.00672 0.00684 0.29833 D22 -0.54385 -0.00013 0.00000 -0.01015 -0.01013 -0.55399 D23 -2.71836 -0.00020 0.00000 -0.01142 -0.01137 -2.72973 D24 1.56254 -0.00016 0.00000 -0.00926 -0.00919 1.55336 D25 1.22457 0.00018 0.00000 -0.00322 -0.00315 1.22142 D26 -0.94993 0.00011 0.00000 -0.00450 -0.00439 -0.95432 D27 -2.95222 0.00015 0.00000 -0.00234 -0.00221 -2.95442 D28 1.63240 0.00006 0.00000 -0.01145 -0.01162 1.62078 D29 -0.54210 -0.00001 0.00000 -0.01273 -0.01286 -0.55497 D30 -2.54439 0.00002 0.00000 -0.01057 -0.01068 -2.55507 D31 2.99676 0.00022 0.00000 0.00873 0.00867 3.00543 D32 0.82225 0.00014 0.00000 0.00745 0.00743 0.82968 D33 -1.18003 0.00018 0.00000 0.00961 0.00962 -1.17042 D34 1.14612 -0.00004 0.00000 -0.00093 -0.00101 1.14511 D35 -1.74770 0.00005 0.00000 -0.00182 -0.00185 -1.74955 D36 1.19581 -0.00020 0.00000 -0.00377 -0.00381 1.19200 D37 -1.69801 -0.00011 0.00000 -0.00466 -0.00465 -1.70266 D38 2.97232 0.00015 0.00000 0.01136 0.01130 2.98362 D39 0.07850 0.00025 0.00000 0.01047 0.01046 0.08896 D40 -0.58388 -0.00019 0.00000 -0.00087 -0.00088 -0.58476 D41 2.80549 -0.00010 0.00000 -0.00176 -0.00173 2.80376 D42 -0.98503 0.00008 0.00000 -0.00380 -0.00384 -0.98887 D43 1.03031 0.00011 0.00000 -0.00308 -0.00324 1.02707 D44 -3.10300 0.00008 0.00000 -0.00347 -0.00349 -3.10649 D45 -1.08766 0.00011 0.00000 -0.00274 -0.00289 -1.09055 D46 1.13649 0.00006 0.00000 -0.00407 -0.00415 1.13233 D47 -3.13136 0.00008 0.00000 -0.00335 -0.00355 -3.13491 D48 2.73754 0.00020 0.00000 -0.00399 -0.00401 2.73352 D49 -1.54591 0.00021 0.00000 -0.00366 -0.00366 -1.54957 D50 0.56172 0.00017 0.00000 -0.00454 -0.00454 0.55718 D51 0.96765 -0.00010 0.00000 -0.00524 -0.00529 0.96236 D52 2.96739 -0.00009 0.00000 -0.00491 -0.00494 2.96245 D53 -1.20817 -0.00013 0.00000 -0.00579 -0.00581 -1.21398 D54 0.56478 0.00000 0.00000 0.00019 0.00019 0.56497 D55 2.56452 0.00001 0.00000 0.00052 0.00054 2.56505 D56 -1.61104 -0.00003 0.00000 -0.00036 -0.00034 -1.61138 D57 -0.80598 -0.00016 0.00000 -0.01642 -0.01643 -0.82242 D58 1.19376 -0.00014 0.00000 -0.01608 -0.01608 1.17767 D59 -2.98180 -0.00018 0.00000 -0.01696 -0.01696 -2.99876 D60 1.21443 0.00012 0.00000 0.06056 0.05966 1.27408 D61 -2.48540 -0.00046 0.00000 0.00721 0.00664 -2.47876 D62 -0.00847 0.00002 0.00000 0.00567 0.00580 -0.00267 D63 1.73335 -0.00021 0.00000 0.02658 0.02648 1.75984 D64 -1.95574 -0.00064 0.00000 0.00198 0.00212 -1.95362 D65 -1.73051 0.00020 0.00000 -0.03925 -0.03889 -1.76939 D66 0.01132 -0.00003 0.00000 -0.01834 -0.01821 -0.00689 D67 2.60541 -0.00046 0.00000 -0.04294 -0.04257 2.56284 D68 1.94241 0.00064 0.00000 0.01066 0.01064 1.95305 D69 -2.59895 0.00041 0.00000 0.03157 0.03132 -2.56763 D70 -0.00486 -0.00002 0.00000 0.00697 0.00696 0.00210 D71 1.94341 0.00022 0.00000 0.03121 0.03127 1.97468 D72 -2.73097 0.00063 0.00000 0.07741 0.07787 -2.65311 D73 -0.04487 0.00012 0.00000 0.02766 0.02764 -0.01723 D74 -0.41204 -0.00013 0.00000 -0.01109 -0.01127 -0.42331 D75 0.40001 -0.00038 0.00000 -0.05175 -0.05161 0.34841 D76 -1.93614 -0.00019 0.00000 -0.03581 -0.03558 -1.97172 D77 0.05255 -0.00009 0.00000 -0.03869 -0.03865 0.01391 D78 2.72329 -0.00057 0.00000 -0.06536 -0.06532 2.65796 D79 -0.01221 -0.00001 0.00000 0.00918 0.00914 -0.00307 D80 2.15960 -0.00011 0.00000 0.00619 0.00601 2.16561 D81 -2.10693 -0.00006 0.00000 0.00777 0.00774 -2.09919 D82 -2.18158 0.00002 0.00000 0.00940 0.00943 -2.17215 D83 -0.00977 -0.00008 0.00000 0.00641 0.00630 -0.00347 D84 2.00689 -0.00003 0.00000 0.00799 0.00803 2.01492 D85 2.08440 0.00000 0.00000 0.00865 0.00866 2.09306 D86 -2.02697 -0.00010 0.00000 0.00566 0.00553 -2.02144 D87 -0.01031 -0.00005 0.00000 0.00725 0.00726 -0.00305 D88 0.59809 0.00017 0.00000 0.01915 0.01942 0.61751 D89 -1.59707 0.00024 0.00000 0.02000 0.02030 -1.57677 D90 2.62884 0.00021 0.00000 0.01816 0.01833 2.64717 D91 0.07645 -0.00017 0.00000 -0.05094 -0.05092 0.02553 D92 2.15594 -0.00006 0.00000 -0.04693 -0.04698 2.10896 D93 -2.00996 -0.00023 0.00000 -0.04866 -0.04859 -2.05856 D94 -0.07933 0.00016 0.00000 0.05508 0.05505 -0.02428 D95 -2.15874 0.00005 0.00000 0.05102 0.05106 -2.10767 D96 2.00657 0.00022 0.00000 0.05356 0.05348 2.06006 Item Value Threshold Converged? Maximum Force 0.001254 0.000450 NO RMS Force 0.000264 0.000300 YES Maximum Displacement 0.150271 0.001800 NO RMS Displacement 0.020916 0.001200 NO Predicted change in Energy=-2.643707D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.724486 0.705743 1.521999 2 6 0 -1.074896 1.365159 0.357668 3 6 0 -1.077330 -1.367571 0.360449 4 6 0 -0.723924 -0.705918 1.522479 5 6 0 0.703570 0.692818 -0.943733 6 1 0 0.339491 1.347568 -1.722384 7 6 0 0.705682 -0.688802 -0.948470 8 1 0 0.338923 -1.341023 -1.727616 9 1 0 -0.938160 -2.445946 0.302471 10 1 0 -0.936902 2.443670 0.298997 11 6 0 -2.114906 -0.780342 -0.574310 12 1 0 -1.978981 -1.176244 -1.589747 13 1 0 -3.103354 -1.137475 -0.253558 14 6 0 -2.111499 0.778086 -0.577369 15 1 0 -1.970288 1.168728 -1.594130 16 1 0 -3.099128 1.141255 -0.261114 17 1 0 -0.237282 -1.245548 2.331531 18 1 0 -0.239127 1.246609 2.330967 19 8 0 1.818266 1.150033 -0.251043 20 8 0 1.819446 -1.148895 -0.257134 21 6 0 2.521195 -0.000174 0.207081 22 1 0 3.542998 0.001501 -0.202213 23 1 0 2.552620 -0.003282 1.303554 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383214 0.000000 3 C 2.402566 2.732732 0.000000 4 C 1.411662 2.401942 1.383109 0.000000 5 C 2.849446 2.304046 3.019553 3.174335 0.000000 6 H 3.474191 2.515435 3.703721 3.984569 1.080531 7 C 3.177004 3.015826 2.313683 2.854760 1.381630 8 H 3.984983 3.697393 2.523192 3.477947 2.209966 9 H 3.386156 3.813956 1.088863 2.135887 3.755016 10 H 2.135706 1.088885 3.814322 3.385583 2.702038 11 C 2.921682 2.559957 1.514984 2.517318 3.201637 12 H 3.846894 3.326938 2.157045 3.388557 3.332687 13 H 3.494148 3.278935 2.129488 3.000372 4.280068 14 C 2.517217 1.514428 2.559853 2.921813 2.840088 15 H 3.387718 2.156345 3.324238 3.844602 2.792673 16 H 3.001348 2.128507 3.281496 3.497835 3.889418 17 H 2.168006 3.378390 2.146097 1.087468 3.920437 18 H 1.087446 2.146270 3.379269 2.168189 3.452394 19 O 3.131558 2.964320 3.885450 3.612847 1.389753 20 O 3.616157 3.882739 2.969939 3.135599 2.260201 21 C 3.572362 3.849503 3.852619 3.571994 2.260171 22 H 4.656209 4.847471 4.851637 4.656354 3.014984 23 H 3.360039 3.990765 3.990898 3.358180 2.992297 6 7 8 9 10 6 H 0.000000 7 C 2.209036 0.000000 8 H 2.688596 1.080265 0.000000 9 H 4.485886 2.711941 2.640653 0.000000 10 H 2.629943 3.750552 4.478704 4.889617 0.000000 11 C 3.445307 2.846769 2.768710 2.219845 3.541837 12 H 3.429654 2.802900 2.327840 2.505182 4.213912 13 H 4.492891 3.897815 3.750140 2.590237 4.221780 14 C 2.764547 3.197809 3.437769 3.541923 2.218528 15 H 2.320240 3.320859 3.413081 4.210492 2.505453 16 H 3.741921 4.277633 4.486929 4.225568 2.585581 17 H 4.846766 3.457970 4.100952 2.459527 4.269776 18 H 4.095686 3.923415 4.847894 4.270644 2.459420 19 O 2.095385 2.259550 3.251782 4.564573 3.093055 20 O 3.251084 1.389281 2.095514 3.098369 4.562155 21 C 3.209217 2.259557 3.209866 4.237692 4.235476 22 H 3.792792 3.013932 3.794117 5.130837 5.126881 23 H 3.984850 2.992112 3.984720 4.376565 4.378752 11 12 13 14 15 11 C 0.000000 12 H 1.098329 0.000000 13 H 1.098842 1.746745 0.000000 14 C 1.558435 2.204966 2.181285 0.000000 15 H 2.204500 2.344992 2.898196 1.098337 0.000000 16 H 2.181587 2.896687 2.278747 1.098782 1.746987 17 H 3.490817 4.291240 3.861183 4.008676 4.923703 18 H 4.008455 4.926388 4.535132 3.490517 4.290614 19 O 4.393255 4.650029 5.427250 3.960793 4.019623 20 O 3.964286 4.025500 4.922814 4.389548 4.639075 21 C 4.765781 4.986312 5.756838 4.762656 4.978364 22 H 5.723777 5.814171 6.743434 5.719892 5.804841 23 H 5.090776 5.502948 5.975034 5.089441 5.497897 16 17 18 19 20 16 H 0.000000 17 H 4.539692 0.000000 18 H 3.861294 2.492157 0.000000 19 O 4.917412 4.078452 3.302872 0.000000 20 O 5.425604 3.307667 4.083433 2.298937 0.000000 21 C 5.754137 3.697761 3.699288 1.423714 1.423906 22 H 6.739462 4.718635 4.719297 2.072731 2.072936 23 H 5.974982 3.222347 3.226710 2.070309 2.070198 21 22 23 21 C 0.000000 22 H 1.100730 0.000000 23 H 1.096927 1.802277 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.802102 0.706290 1.473400 2 6 0 -1.090483 1.366015 0.292349 3 6 0 -1.095336 -1.366712 0.294839 4 6 0 -0.802742 -0.705372 1.473826 5 6 0 0.753159 0.692209 -0.914132 6 1 0 0.430918 1.347274 -1.710748 7 6 0 0.754365 -0.689412 -0.918833 8 1 0 0.428386 -1.341315 -1.716161 9 1 0 -0.954218 -2.445202 0.244168 10 1 0 -0.948707 2.444411 0.241052 11 6 0 -2.082026 -0.778603 -0.692960 12 1 0 -1.893420 -1.174603 -1.699904 13 1 0 -3.086218 -1.134915 -0.424453 14 6 0 -2.077165 0.779822 -0.695744 15 1 0 -1.882556 1.170361 -1.703688 16 1 0 -3.079704 1.143811 -0.431644 17 1 0 -0.359603 -1.245420 2.307231 18 1 0 -0.359340 1.246737 2.306717 19 8 0 1.830415 1.148483 -0.163968 20 8 0 1.829998 -1.150445 -0.170124 21 6 0 2.507420 -0.002317 0.330285 22 1 0 3.549264 -0.001489 -0.024915 23 1 0 2.481356 -0.005468 1.426898 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9281051 1.0011943 0.9338256 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 648.7613972458 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= 1.11D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\Zinan_Wang_EX2_TS_ENDO_OPT_B3LYP_chris.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.001930 0.002765 0.000527 Ang= -0.39 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) = -500.490267523 A.U. after 11 cycles NFock= 11 Conv=0.98D-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 -0.000014443 -0.000032443 -0.000073651 2 6 0.000053249 0.000252361 0.000236700 3 6 -0.000105664 -0.000019726 0.000150764 4 6 -0.000080303 -0.000107129 -0.000182715 5 6 0.000414621 0.000216052 -0.000205676 6 1 -0.000019442 -0.000002178 -0.000181023 7 6 0.000114922 -0.000187478 0.000172673 8 1 -0.000039626 -0.000081868 -0.000229103 9 1 -0.000057537 0.000012185 0.000034265 10 1 -0.000036852 0.000012936 0.000060507 11 6 0.000024215 0.000119458 0.000077862 12 1 -0.000012744 0.000049016 0.000024123 13 1 0.000073842 0.000009671 0.000025029 14 6 -0.000235884 -0.000247512 -0.000167139 15 1 -0.000068362 0.000027048 0.000008800 16 1 0.000018537 -0.000063202 -0.000043310 17 1 0.000013619 -0.000022899 -0.000009850 18 1 0.000027474 0.000003292 -0.000027304 19 8 -0.000142962 -0.000131645 0.000338404 20 8 -0.000122170 0.000188621 0.000208725 21 6 -0.000030004 0.000023113 0.000105713 22 1 0.000008131 -0.000011630 -0.000080428 23 1 0.000217383 -0.000006043 -0.000243364 ------------------------------------------------------------------- Cartesian Forces: Max 0.000414621 RMS 0.000132909 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000236632 RMS 0.000058676 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 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.02747 0.00031 0.00095 0.00314 0.00394 Eigenvalues --- 0.00761 0.01041 0.01185 0.01215 0.01246 Eigenvalues --- 0.01559 0.01691 0.01909 0.02053 0.02805 Eigenvalues --- 0.03006 0.03273 0.03464 0.03521 0.03835 Eigenvalues --- 0.04004 0.05167 0.05517 0.05976 0.06245 Eigenvalues --- 0.06446 0.06901 0.07492 0.07902 0.08366 Eigenvalues --- 0.09076 0.09673 0.09896 0.10960 0.11550 Eigenvalues --- 0.11658 0.12052 0.13469 0.15959 0.18132 Eigenvalues --- 0.22175 0.23464 0.24452 0.25945 0.26675 Eigenvalues --- 0.27498 0.28971 0.29800 0.29969 0.30270 Eigenvalues --- 0.31586 0.32700 0.33012 0.33632 0.34721 Eigenvalues --- 0.35130 0.35165 0.35970 0.36054 0.37569 Eigenvalues --- 0.42558 0.45230 0.47296 Eigenvectors required to have negative eigenvalues: R9 R4 D69 D67 R5 1 0.49966 0.47137 -0.22360 0.20172 0.18772 D78 D63 D72 R10 D65 1 0.18387 -0.17587 -0.16268 0.16246 0.14494 RFO step: Lambda0=7.837739521D-07 Lambda=-1.39011164D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02978648 RMS(Int)= 0.00118004 Iteration 2 RMS(Cart)= 0.00142312 RMS(Int)= 0.00037535 Iteration 3 RMS(Cart)= 0.00000057 RMS(Int)= 0.00037535 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61390 -0.00005 0.00000 0.00082 0.00076 2.61465 R2 2.66765 0.00005 0.00000 -0.00169 -0.00183 2.66582 R3 2.05497 -0.00001 0.00000 -0.00026 -0.00026 2.05472 R4 4.35402 0.00008 0.00000 0.00065 0.00069 4.35470 R5 4.75348 0.00008 0.00000 0.01380 0.01379 4.76728 R6 2.05769 0.00000 0.00000 0.00005 0.00005 2.05775 R7 2.86185 0.00021 0.00000 0.00161 0.00161 2.86347 R8 2.61370 -0.00021 0.00000 0.00132 0.00125 2.61495 R9 4.37223 0.00009 0.00000 -0.02270 -0.02266 4.34957 R10 4.76814 0.00007 0.00000 0.00092 0.00087 4.76902 R11 2.05765 -0.00002 0.00000 0.00015 0.00015 2.05780 R12 2.86290 -0.00004 0.00000 -0.00025 -0.00010 2.86280 R13 2.05502 0.00001 0.00000 -0.00035 -0.00035 2.05467 R14 2.04191 0.00014 0.00000 0.00132 0.00128 2.04319 R15 2.61090 0.00014 0.00000 0.00304 0.00296 2.61387 R16 2.62625 0.00005 0.00000 -0.00157 -0.00158 2.62467 R17 4.38462 0.00013 0.00000 0.04232 0.04228 4.42690 R18 2.04140 0.00019 0.00000 0.00194 0.00194 2.04335 R19 2.62536 -0.00001 0.00000 -0.00040 -0.00035 2.62501 R20 2.07554 -0.00004 0.00000 0.00014 0.00014 2.07568 R21 2.07651 -0.00006 0.00000 -0.00037 -0.00037 2.07614 R22 2.94501 -0.00011 0.00000 -0.00143 -0.00115 2.94386 R23 2.07556 0.00002 0.00000 -0.00018 -0.00018 2.07537 R24 2.07640 -0.00005 0.00000 -0.00015 -0.00015 2.07625 R25 2.69043 -0.00003 0.00000 -0.00213 -0.00219 2.68824 R26 2.69079 -0.00002 0.00000 -0.00261 -0.00265 2.68815 R27 2.08008 0.00004 0.00000 0.00340 0.00340 2.08348 R28 2.07289 -0.00024 0.00000 -0.00136 -0.00136 2.07154 A1 2.06816 0.00002 0.00000 0.00051 0.00056 2.06873 A2 2.09689 -0.00002 0.00000 0.00015 0.00013 2.09701 A3 2.09087 0.00001 0.00000 0.00015 0.00011 2.09098 A4 1.71206 -0.00003 0.00000 -0.00700 -0.00695 1.70512 A5 2.15350 0.00000 0.00000 -0.00774 -0.00771 2.14579 A6 2.07766 0.00002 0.00000 -0.00030 -0.00037 2.07729 A7 2.10402 -0.00006 0.00000 -0.00084 -0.00083 2.10319 A8 1.73227 0.00001 0.00000 0.00323 0.00326 1.73553 A9 1.63733 0.00002 0.00000 0.00618 0.00610 1.64343 A10 1.46169 0.00002 0.00000 0.00560 0.00565 1.46734 A11 1.44205 -0.00001 0.00000 0.00469 0.00465 1.44670 A12 2.02354 0.00003 0.00000 0.00027 0.00033 2.02387 A13 1.70929 -0.00003 0.00000 -0.00382 -0.00378 1.70551 A14 2.14936 0.00001 0.00000 -0.00364 -0.00366 2.14570 A15 2.07813 -0.00001 0.00000 -0.00159 -0.00168 2.07646 A16 2.10360 -0.00001 0.00000 0.00148 0.00143 2.10504 A17 1.73344 0.00002 0.00000 0.00405 0.00408 1.73751 A18 1.63586 0.00002 0.00000 0.00533 0.00525 1.64111 A19 1.46522 0.00001 0.00000 0.00150 0.00150 1.46672 A20 1.44016 0.00000 0.00000 0.00680 0.00686 1.44702 A21 2.02479 0.00002 0.00000 -0.00207 -0.00194 2.02286 A22 2.06916 0.00004 0.00000 -0.00093 -0.00088 2.06829 A23 2.09054 0.00001 0.00000 0.00063 0.00060 2.09113 A24 2.09673 -0.00005 0.00000 0.00017 0.00014 2.09687 A25 1.87017 -0.00004 0.00000 -0.00327 -0.00326 1.86691 A26 1.81480 0.00006 0.00000 -0.01482 -0.01454 1.80026 A27 2.21930 -0.00004 0.00000 -0.00263 -0.00253 2.21677 A28 2.01538 0.00009 0.00000 0.00753 0.00798 2.02336 A29 1.90654 -0.00004 0.00000 0.00082 0.00011 1.90665 A30 0.92113 0.00002 0.00000 -0.00543 -0.00543 0.91570 A31 1.82233 0.00004 0.00000 -0.00200 -0.00212 1.82021 A32 1.86529 0.00001 0.00000 0.00371 0.00371 1.86900 A33 1.81227 0.00010 0.00000 -0.00784 -0.00743 1.80484 A34 2.22145 -0.00002 0.00000 -0.00560 -0.00540 2.21606 A35 1.90783 -0.00007 0.00000 -0.00241 -0.00310 1.90473 A36 2.01655 0.00006 0.00000 0.00360 0.00391 2.02047 A37 1.92407 -0.00001 0.00000 -0.00121 -0.00120 1.92286 A38 1.88598 -0.00004 0.00000 0.00062 0.00064 1.88662 A39 1.96853 0.00008 0.00000 0.00027 0.00021 1.96873 A40 1.83801 0.00003 0.00000 0.00011 0.00010 1.83810 A41 1.93732 -0.00004 0.00000 -0.00036 -0.00031 1.93701 A42 1.90450 -0.00002 0.00000 0.00063 0.00061 1.90511 A43 1.96919 -0.00004 0.00000 -0.00053 -0.00061 1.96857 A44 1.92376 -0.00003 0.00000 -0.00046 -0.00052 1.92325 A45 1.88537 0.00004 0.00000 0.00064 0.00067 1.88604 A46 1.93667 0.00006 0.00000 0.00097 0.00112 1.93778 A47 1.90497 -0.00003 0.00000 -0.00022 -0.00021 1.90476 A48 1.83843 0.00000 0.00000 -0.00040 -0.00044 1.83800 A49 1.77887 0.00001 0.00000 -0.00850 -0.00853 1.77034 A50 1.86566 0.00006 0.00000 0.00120 -0.00165 1.86401 A51 1.86519 0.00010 0.00000 0.00264 -0.00009 1.86510 A52 1.87919 -0.00004 0.00000 0.00143 -0.00073 1.87845 A53 1.91500 0.00001 0.00000 0.00268 0.00322 1.91821 A54 1.91567 0.00007 0.00000 -0.00254 -0.00201 1.91367 A55 1.91505 0.00000 0.00000 0.00246 0.00297 1.91802 A56 1.91528 0.00004 0.00000 -0.00208 -0.00151 1.91377 A57 1.92314 -0.00008 0.00000 -0.00187 -0.00190 1.92124 D1 -1.14536 -0.00004 0.00000 -0.00463 -0.00456 -1.14992 D2 -1.19476 0.00001 0.00000 -0.00202 -0.00198 -1.19673 D3 -2.98406 -0.00004 0.00000 -0.00405 -0.00403 -2.98809 D4 0.58807 -0.00004 0.00000 -0.00185 -0.00184 0.58624 D5 1.74703 -0.00003 0.00000 -0.00097 -0.00092 1.74611 D6 1.69764 0.00002 0.00000 0.00163 0.00166 1.69929 D7 -0.09166 -0.00003 0.00000 -0.00040 -0.00040 -0.09207 D8 -2.80272 -0.00003 0.00000 0.00181 0.00180 -2.80092 D9 -0.00322 0.00001 0.00000 0.00667 0.00670 0.00349 D10 2.89235 0.00001 0.00000 0.00609 0.00608 2.89843 D11 -2.89649 0.00000 0.00000 0.00303 0.00308 -2.89341 D12 -0.00093 0.00000 0.00000 0.00245 0.00246 0.00153 D13 0.99418 -0.00004 0.00000 -0.00343 -0.00352 0.99067 D14 -1.02352 -0.00001 0.00000 0.00387 0.00430 -1.01921 D15 3.11177 -0.00002 0.00000 -0.00483 -0.00497 3.10680 D16 1.09407 0.00001 0.00000 0.00247 0.00285 1.09692 D17 -1.12820 0.00002 0.00000 -0.00269 -0.00276 -1.13096 D18 3.13728 0.00005 0.00000 0.00460 0.00506 -3.14084 D19 2.42600 -0.00008 0.00000 0.00604 0.00601 2.43201 D20 -1.74810 -0.00004 0.00000 0.00754 0.00744 -1.74066 D21 0.29833 -0.00001 0.00000 0.00580 0.00580 0.30413 D22 -0.55399 0.00004 0.00000 -0.00807 -0.00807 -0.56205 D23 -2.72973 0.00001 0.00000 -0.00860 -0.00868 -2.73841 D24 1.55336 0.00001 0.00000 -0.00824 -0.00826 1.54509 D25 1.22142 0.00001 0.00000 -0.01265 -0.01264 1.20878 D26 -0.95432 -0.00002 0.00000 -0.01319 -0.01326 -0.96758 D27 -2.95442 -0.00002 0.00000 -0.01282 -0.01284 -2.96726 D28 1.62078 0.00003 0.00000 -0.01453 -0.01452 1.60626 D29 -0.55497 0.00000 0.00000 -0.01507 -0.01513 -0.57010 D30 -2.55507 -0.00001 0.00000 -0.01471 -0.01471 -2.56978 D31 3.00543 0.00004 0.00000 -0.00580 -0.00578 2.99965 D32 0.82968 0.00001 0.00000 -0.00634 -0.00640 0.82329 D33 -1.17042 0.00000 0.00000 -0.00598 -0.00597 -1.17639 D34 1.14511 0.00001 0.00000 0.00218 0.00208 1.14719 D35 -1.74955 0.00001 0.00000 0.00270 0.00265 -1.74691 D36 1.19200 0.00001 0.00000 0.00593 0.00593 1.19793 D37 -1.70266 0.00000 0.00000 0.00645 0.00649 -1.69617 D38 2.98362 0.00002 0.00000 0.00415 0.00408 2.98771 D39 0.08896 0.00001 0.00000 0.00467 0.00465 0.09360 D40 -0.58476 0.00001 0.00000 -0.00211 -0.00212 -0.58688 D41 2.80376 0.00001 0.00000 -0.00159 -0.00156 2.80220 D42 -0.98887 -0.00002 0.00000 -0.00866 -0.00858 -0.99745 D43 1.02707 -0.00005 0.00000 -0.01338 -0.01389 1.01318 D44 -3.10649 -0.00001 0.00000 -0.00701 -0.00684 -3.11333 D45 -1.09055 -0.00004 0.00000 -0.01173 -0.01215 -1.10270 D46 1.13233 -0.00003 0.00000 -0.00668 -0.00667 1.12567 D47 -3.13491 -0.00006 0.00000 -0.01140 -0.01198 3.13630 D48 2.73352 -0.00001 0.00000 -0.00896 -0.00897 2.72456 D49 -1.54957 -0.00001 0.00000 -0.00913 -0.00913 -1.55870 D50 0.55718 -0.00002 0.00000 -0.00775 -0.00779 0.54939 D51 0.96236 0.00001 0.00000 -0.00802 -0.00802 0.95434 D52 2.96245 0.00001 0.00000 -0.00819 -0.00819 2.95427 D53 -1.21398 0.00001 0.00000 -0.00682 -0.00685 -1.22083 D54 0.56497 -0.00002 0.00000 -0.00925 -0.00928 0.55568 D55 2.56505 -0.00002 0.00000 -0.00942 -0.00945 2.55561 D56 -1.61138 -0.00003 0.00000 -0.00804 -0.00811 -1.61948 D57 -0.82242 -0.00002 0.00000 -0.01496 -0.01497 -0.83738 D58 1.17767 -0.00002 0.00000 -0.01513 -0.01513 1.16254 D59 -2.99876 -0.00003 0.00000 -0.01375 -0.01379 -3.01255 D60 1.27408 -0.00007 0.00000 0.01230 0.01226 1.28634 D61 -2.47876 -0.00005 0.00000 0.02421 0.02378 -2.45498 D62 -0.00267 0.00001 0.00000 0.00650 0.00653 0.00386 D63 1.75984 -0.00004 0.00000 0.02180 0.02185 1.78168 D64 -1.95362 -0.00007 0.00000 0.01485 0.01473 -1.93890 D65 -1.76939 0.00010 0.00000 0.00137 0.00136 -1.76803 D66 -0.00689 0.00004 0.00000 0.01667 0.01668 0.00979 D67 2.56284 0.00001 0.00000 0.00972 0.00956 2.57240 D68 1.95305 0.00004 0.00000 -0.01195 -0.01186 1.94119 D69 -2.56763 -0.00002 0.00000 0.00336 0.00345 -2.56418 D70 0.00210 -0.00005 0.00000 -0.00359 -0.00367 -0.00157 D71 1.97468 0.00006 0.00000 0.06943 0.06932 2.04401 D72 -2.65311 0.00009 0.00000 0.07199 0.07203 -2.58108 D73 -0.01723 0.00010 0.00000 0.08014 0.08009 0.06286 D74 -0.42331 -0.00002 0.00000 -0.00826 -0.00826 -0.43158 D75 0.34841 -0.00005 0.00000 -0.02169 -0.02161 0.32680 D76 -1.97172 -0.00006 0.00000 -0.07379 -0.07362 -2.04534 D77 0.01391 -0.00003 0.00000 -0.07443 -0.07431 -0.06040 D78 2.65796 -0.00008 0.00000 -0.08355 -0.08361 2.57435 D79 -0.00307 0.00001 0.00000 0.01204 0.01206 0.00899 D80 2.16561 -0.00001 0.00000 0.01179 0.01177 2.17738 D81 -2.09919 0.00000 0.00000 0.01173 0.01175 -2.08743 D82 -2.17215 -0.00002 0.00000 0.01372 0.01373 -2.15843 D83 -0.00347 -0.00003 0.00000 0.01347 0.01344 0.00997 D84 2.01492 -0.00002 0.00000 0.01341 0.01342 2.02834 D85 2.09306 -0.00001 0.00000 0.01343 0.01342 2.10649 D86 -2.02144 -0.00003 0.00000 0.01318 0.01314 -2.00830 D87 -0.00305 -0.00002 0.00000 0.01312 0.01312 0.01007 D88 0.61751 0.00000 0.00000 0.01162 0.01160 0.62911 D89 -1.57677 0.00003 0.00000 0.01194 0.01196 -1.56481 D90 2.64717 0.00003 0.00000 0.01193 0.01190 2.65906 D91 0.02553 -0.00012 0.00000 -0.12471 -0.12465 -0.09911 D92 2.10896 -0.00014 0.00000 -0.11938 -0.11967 1.98929 D93 -2.05856 -0.00019 0.00000 -0.12161 -0.12126 -2.17981 D94 -0.02428 0.00009 0.00000 0.12253 0.12253 0.09825 D95 -2.10767 0.00011 0.00000 0.11706 0.11740 -1.99028 D96 2.06006 0.00017 0.00000 0.11913 0.11883 2.17888 Item Value Threshold Converged? Maximum Force 0.000237 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.243160 0.001800 NO RMS Displacement 0.029677 0.001200 NO Predicted change in Energy=-7.843859D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.740729 0.705357 1.523685 2 6 0 -1.085131 1.366316 0.357963 3 6 0 -1.088024 -1.365572 0.358064 4 6 0 -0.744261 -0.705331 1.524570 5 6 0 0.707251 0.688691 -0.922073 6 1 0 0.355624 1.337010 -1.712678 7 6 0 0.706633 -0.694499 -0.917338 8 1 0 0.361947 -1.347350 -1.707385 9 1 0 -0.954616 -2.444956 0.303970 10 1 0 -0.947038 2.444976 0.301779 11 6 0 -2.115881 -0.777648 -0.586852 12 1 0 -1.963420 -1.167337 -1.602424 13 1 0 -3.106849 -1.141268 -0.282235 14 6 0 -2.119236 0.780165 -0.581788 15 1 0 -1.978651 1.177821 -1.595807 16 1 0 -3.108798 1.137147 -0.264803 17 1 0 -0.267209 -1.246586 2.337991 18 1 0 -0.259672 1.245096 2.335787 19 8 0 1.801924 1.148427 -0.201362 20 8 0 1.802901 -1.147816 -0.194646 21 6 0 2.546397 0.001732 0.191714 22 1 0 3.527467 0.000548 -0.311346 23 1 0 2.681295 0.005029 1.279587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383614 0.000000 3 C 2.401673 2.731890 0.000000 4 C 1.410693 2.401851 1.383773 0.000000 5 C 2.842298 2.304409 3.013596 3.168004 0.000000 6 H 3.474912 2.522733 3.698113 3.982547 1.081210 7 C 3.164340 3.013929 2.301692 2.840445 1.383199 8 H 3.983631 3.704548 2.523654 3.475834 2.209392 9 H 3.384955 3.813888 1.088942 2.135511 3.752963 10 H 2.135859 1.088914 3.813571 3.385377 2.705369 11 C 2.923134 2.559629 1.514929 2.518864 3.198843 12 H 3.843763 3.321732 2.156183 3.387903 3.322680 13 H 3.502841 3.284079 2.129776 3.006062 4.278493 14 C 2.517716 1.515282 2.559473 2.921301 2.848366 15 H 3.389234 2.156647 3.328615 3.847952 2.811980 16 H 2.998814 2.129691 3.276445 3.491077 3.898121 17 H 2.167348 3.378870 2.146627 1.087285 3.914446 18 H 1.087310 2.146593 3.378334 2.167272 3.443570 19 O 3.104381 2.948797 3.871040 3.591423 1.388917 20 O 3.585661 3.868716 2.951331 3.104760 2.258840 21 C 3.615858 3.883004 3.886672 3.620066 2.257188 22 H 4.699105 4.856887 4.859749 4.702820 2.966505 23 H 3.501469 4.109556 4.115279 3.507002 3.035054 6 7 8 9 10 6 H 0.000000 7 C 2.209706 0.000000 8 H 2.684372 1.081294 0.000000 9 H 4.481837 2.704708 2.642656 0.000000 10 H 2.642452 3.751957 4.486861 4.889939 0.000000 11 C 3.442033 2.843012 2.778451 2.218562 3.541351 12 H 3.414948 2.796802 2.334685 2.506858 4.208067 13 H 4.491853 3.891735 3.755805 2.583669 4.226938 14 C 2.777394 3.205115 3.456813 3.541513 2.219535 15 H 2.342613 3.343150 3.444900 4.216909 2.504144 16 H 3.760120 4.282317 4.505534 4.218467 2.589332 17 H 4.844668 3.442432 4.095249 2.458833 4.270358 18 H 4.095986 3.908785 4.842977 4.269392 2.459547 19 O 2.100339 2.260235 3.251237 4.557003 3.080743 20 O 3.251675 1.389094 2.098700 3.087894 4.551566 21 C 3.195178 2.258200 3.193497 4.272702 4.264463 22 H 3.716242 2.967730 3.712987 5.142779 5.135402 23 H 4.017035 3.035640 4.016255 4.491559 4.480430 11 12 13 14 15 11 C 0.000000 12 H 1.098402 0.000000 13 H 1.098648 1.746713 0.000000 14 C 1.557824 2.204255 2.181058 0.000000 15 H 2.204696 2.345217 2.894215 1.098240 0.000000 16 H 2.180834 2.900304 2.278482 1.098703 1.746556 17 H 3.491733 4.290720 3.865259 4.007846 4.927632 18 H 4.009841 4.922610 4.544798 3.490900 4.291485 19 O 4.382643 4.637192 5.417129 3.956745 4.029650 20 O 3.955717 4.020869 4.910535 4.387498 4.655317 21 C 4.790662 4.992405 5.787078 4.792953 5.005445 22 H 5.703409 5.760267 6.731920 5.706680 5.775218 23 H 5.206637 5.590510 6.103760 5.206788 5.599859 16 17 18 19 20 16 H 0.000000 17 H 4.531153 0.000000 18 H 3.859046 2.491695 0.000000 19 O 4.911144 4.057796 3.270572 0.000000 20 O 5.417634 3.272516 4.047632 2.296253 0.000000 21 C 5.786087 3.752490 3.743932 1.422554 1.422506 22 H 6.733056 4.793110 4.785252 2.075385 2.075208 23 H 6.098525 3.373490 3.361935 2.067332 2.067363 21 22 23 21 C 0.000000 22 H 1.102529 0.000000 23 H 1.096210 1.801970 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.800797 0.703784 1.471234 2 6 0 -1.093854 1.365965 0.292242 3 6 0 -1.096642 -1.365922 0.289360 4 6 0 -0.804309 -0.706904 1.470489 5 6 0 0.752880 0.689668 -0.908797 6 1 0 0.436180 1.338815 -1.713361 7 6 0 0.752110 -0.693527 -0.905539 8 1 0 0.442373 -1.345548 -1.710603 9 1 0 -0.960950 -2.445250 0.240031 10 1 0 -0.953477 2.444682 0.243286 11 6 0 -2.082164 -0.777003 -0.699038 12 1 0 -1.885367 -1.165631 -1.707368 13 1 0 -3.085504 -1.140936 -0.438483 14 6 0 -2.085798 0.780803 -0.692497 15 1 0 -1.900966 1.179519 -1.698973 16 1 0 -3.088305 1.137460 -0.418771 17 1 0 -0.363308 -1.249013 2.303451 18 1 0 -0.355779 1.242671 2.304183 19 8 0 1.814929 1.148643 -0.140367 20 8 0 1.815703 -1.147606 -0.136016 21 6 0 2.541524 0.001533 0.283729 22 1 0 3.543679 0.000868 -0.175894 23 1 0 2.628660 0.003691 1.376468 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9389995 1.0005170 0.9311828 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 648.9243329234 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= 1.10D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\Zinan_Wang_EX2_TS_ENDO_OPT_B3LYP_chris.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000091 -0.001147 -0.000284 Ang= -0.14 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) = -500.490399011 A.U. after 12 cycles NFock= 12 Conv=0.60D-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 -0.000066814 0.000150724 0.000047656 2 6 0.000102667 -0.000132847 -0.000328189 3 6 0.000283033 -0.000015145 -0.000245239 4 6 -0.000032582 -0.000053552 -0.000045879 5 6 -0.001161712 0.000101340 -0.000273071 6 1 0.000121261 0.000028606 0.000086288 7 6 -0.000384981 0.000014227 -0.000529042 8 1 -0.000211565 0.000044582 0.000114766 9 1 0.000056439 0.000010968 -0.000040312 10 1 0.000010433 -0.000022742 0.000005510 11 6 0.000070986 0.000066145 -0.000115568 12 1 -0.000015799 -0.000002516 0.000020084 13 1 -0.000027107 -0.000013962 0.000038081 14 6 0.000187488 0.000062247 0.000140160 15 1 0.000043237 -0.000087054 -0.000064182 16 1 0.000005646 0.000050744 0.000065411 17 1 0.000042412 -0.000024165 -0.000018086 18 1 0.000030344 0.000021960 -0.000003827 19 8 0.000427507 0.000200923 0.000464571 20 8 0.000500893 -0.000357393 0.000827418 21 6 0.000218447 -0.000068179 0.000641816 22 1 -0.000159945 0.000015096 -0.000386996 23 1 -0.000040286 0.000009993 -0.000401371 ------------------------------------------------------------------- Cartesian Forces: Max 0.001161712 RMS 0.000260351 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000842603 RMS 0.000105665 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 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.02758 -0.00013 0.00041 0.00317 0.00395 Eigenvalues --- 0.00762 0.01042 0.01193 0.01221 0.01252 Eigenvalues --- 0.01560 0.01691 0.01912 0.02053 0.02805 Eigenvalues --- 0.03006 0.03272 0.03464 0.03520 0.03835 Eigenvalues --- 0.04004 0.05167 0.05516 0.05977 0.06246 Eigenvalues --- 0.06447 0.06901 0.07491 0.07901 0.08367 Eigenvalues --- 0.09076 0.09652 0.09883 0.10956 0.11551 Eigenvalues --- 0.11659 0.12046 0.13465 0.15955 0.18131 Eigenvalues --- 0.22163 0.23390 0.24451 0.25875 0.26668 Eigenvalues --- 0.27488 0.28939 0.29716 0.29908 0.30269 Eigenvalues --- 0.31585 0.32698 0.32996 0.33624 0.34708 Eigenvalues --- 0.35130 0.35164 0.35970 0.36054 0.37511 Eigenvalues --- 0.42503 0.45229 0.47297 Eigenvectors required to have negative eigenvalues: R9 R4 D69 D67 D78 1 0.50060 0.47150 -0.22291 0.20130 0.19142 R5 D63 D72 R10 D65 1 0.18527 -0.17684 -0.17020 0.16177 0.14575 RFO step: Lambda0=4.259084794D-06 Lambda=-4.87105153D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05122925 RMS(Int)= 0.02534634 Iteration 2 RMS(Cart)= 0.03331593 RMS(Int)= 0.00349217 Iteration 3 RMS(Cart)= 0.00170925 RMS(Int)= 0.00312972 Iteration 4 RMS(Cart)= 0.00000097 RMS(Int)= 0.00312972 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61465 -0.00003 0.00000 -0.00025 -0.00079 2.61386 R2 2.66582 0.00010 0.00000 0.00062 -0.00037 2.66546 R3 2.05472 0.00002 0.00000 -0.00088 -0.00088 2.05384 R4 4.35470 -0.00022 0.00000 -0.03406 -0.03381 4.32089 R5 4.76728 -0.00013 0.00000 0.00986 0.00969 4.77696 R6 2.05775 -0.00002 0.00000 0.00020 0.00020 2.05795 R7 2.86347 -0.00017 0.00000 -0.00078 -0.00053 2.86294 R8 2.61495 -0.00002 0.00000 -0.00273 -0.00314 2.61181 R9 4.34957 -0.00029 0.00000 -0.00019 -0.00016 4.34941 R10 4.76902 -0.00021 0.00000 -0.02093 -0.02104 4.74798 R11 2.05780 0.00000 0.00000 0.00019 0.00019 2.05799 R12 2.86280 0.00000 0.00000 -0.00072 0.00028 2.86308 R13 2.05467 0.00002 0.00000 -0.00068 -0.00068 2.05399 R14 2.04319 -0.00006 0.00000 0.00137 0.00140 2.04459 R15 2.61387 0.00011 0.00000 -0.00042 -0.00108 2.61278 R16 2.62467 0.00061 0.00000 0.00825 0.00872 2.63339 R17 4.42690 -0.00008 0.00000 0.05216 0.05189 4.47878 R18 2.04335 0.00003 0.00000 0.00134 0.00131 2.04466 R19 2.62501 0.00084 0.00000 0.00356 0.00341 2.62842 R20 2.07568 -0.00002 0.00000 0.00020 0.00020 2.07588 R21 2.07614 0.00004 0.00000 0.00033 0.00033 2.07647 R22 2.94386 0.00002 0.00000 -0.00014 0.00200 2.94587 R23 2.07537 0.00002 0.00000 0.00031 0.00009 2.07546 R24 2.07625 0.00003 0.00000 0.00007 0.00007 2.07632 R25 2.68824 0.00012 0.00000 -0.00542 -0.00553 2.68271 R26 2.68815 0.00004 0.00000 -0.00343 -0.00412 2.68403 R27 2.08348 0.00003 0.00000 0.00911 0.00911 2.09259 R28 2.07154 -0.00040 0.00000 -0.00648 -0.00648 2.06505 A1 2.06873 -0.00003 0.00000 -0.00116 -0.00075 2.06798 A2 2.09701 0.00000 0.00000 0.00070 0.00052 2.09753 A3 2.09098 0.00003 0.00000 -0.00024 -0.00053 2.09044 A4 1.70512 -0.00001 0.00000 -0.01305 -0.01284 1.69228 A5 2.14579 -0.00001 0.00000 -0.01376 -0.01366 2.13213 A6 2.07729 -0.00002 0.00000 -0.00260 -0.00314 2.07415 A7 2.10319 0.00001 0.00000 0.00277 0.00271 2.10590 A8 1.73553 0.00002 0.00000 0.00360 0.00381 1.73934 A9 1.64343 -0.00001 0.00000 0.01106 0.01065 1.65409 A10 1.46734 0.00000 0.00000 0.00331 0.00356 1.47090 A11 1.44670 0.00002 0.00000 0.01172 0.01163 1.45833 A12 2.02387 0.00002 0.00000 -0.00055 0.00003 2.02390 A13 1.70551 -0.00001 0.00000 -0.02205 -0.02186 1.68365 A14 2.14570 0.00002 0.00000 -0.02057 -0.02049 2.12521 A15 2.07646 0.00001 0.00000 -0.00071 -0.00155 2.07490 A16 2.10504 -0.00004 0.00000 0.00577 0.00538 2.11042 A17 1.73751 -0.00002 0.00000 0.00178 0.00191 1.73943 A18 1.64111 0.00001 0.00000 0.00703 0.00662 1.64772 A19 1.46672 -0.00002 0.00000 -0.00305 -0.00292 1.46380 A20 1.44702 -0.00001 0.00000 0.01038 0.01047 1.45748 A21 2.02286 0.00004 0.00000 0.00087 0.00202 2.02488 A22 2.06829 0.00002 0.00000 0.00171 0.00226 2.07054 A23 2.09113 0.00001 0.00000 -0.00060 -0.00094 2.09019 A24 2.09687 -0.00004 0.00000 -0.00091 -0.00118 2.09569 A25 1.86691 0.00003 0.00000 0.00752 0.00765 1.87456 A26 1.80026 0.00002 0.00000 -0.03687 -0.03411 1.76615 A27 2.21677 0.00005 0.00000 -0.00183 -0.00096 2.21581 A28 2.02336 -0.00001 0.00000 0.01207 0.01535 2.03871 A29 1.90665 -0.00009 0.00000 -0.00773 -0.01304 1.89361 A30 0.91570 0.00000 0.00000 -0.00663 -0.00663 0.90907 A31 1.82021 -0.00007 0.00000 -0.02037 -0.02061 1.79959 A32 1.86900 -0.00001 0.00000 -0.00493 -0.00476 1.86423 A33 1.80484 -0.00005 0.00000 -0.04024 -0.03689 1.76795 A34 2.21606 -0.00007 0.00000 0.00561 0.00675 2.22281 A35 1.90473 0.00002 0.00000 0.00003 -0.00654 1.89820 A36 2.02047 0.00008 0.00000 0.02551 0.02811 2.04857 A37 1.92286 0.00001 0.00000 -0.00144 -0.00130 1.92156 A38 1.88662 -0.00002 0.00000 0.00096 0.00108 1.88770 A39 1.96873 -0.00001 0.00000 0.00055 0.00012 1.96886 A40 1.83810 0.00000 0.00000 -0.00070 -0.00077 1.83733 A41 1.93701 0.00000 0.00000 -0.00046 -0.00018 1.93683 A42 1.90511 0.00001 0.00000 0.00107 0.00105 1.90616 A43 1.96857 0.00005 0.00000 -0.00016 -0.00046 1.96811 A44 1.92325 0.00003 0.00000 -0.00167 -0.00187 1.92138 A45 1.88604 -0.00006 0.00000 0.00074 0.00079 1.88682 A46 1.93778 -0.00006 0.00000 -0.00130 -0.00073 1.93705 A47 1.90476 0.00002 0.00000 0.00170 0.00177 1.90653 A48 1.83800 0.00002 0.00000 0.00087 0.00068 1.83868 A49 1.77034 -0.00004 0.00000 -0.00586 -0.00583 1.76451 A50 1.86401 0.00002 0.00000 -0.01251 -0.03489 1.82912 A51 1.86510 -0.00013 0.00000 -0.01605 -0.03913 1.82597 A52 1.87845 0.00017 0.00000 -0.00537 -0.02374 1.85471 A53 1.91821 -0.00018 0.00000 0.00489 0.00868 1.92690 A54 1.91367 -0.00004 0.00000 -0.00423 0.00102 1.91469 A55 1.91802 -0.00016 0.00000 0.00589 0.01001 1.92803 A56 1.91377 0.00000 0.00000 -0.00709 -0.00214 1.91163 A57 1.92124 0.00020 0.00000 0.00561 0.00534 1.92658 D1 -1.14992 0.00003 0.00000 -0.00891 -0.00834 -1.15826 D2 -1.19673 0.00000 0.00000 -0.01168 -0.01131 -1.20804 D3 -2.98809 0.00003 0.00000 -0.00441 -0.00413 -2.99222 D4 0.58624 0.00002 0.00000 -0.00326 -0.00308 0.58316 D5 1.74611 0.00001 0.00000 -0.01217 -0.01185 1.73425 D6 1.69929 -0.00003 0.00000 -0.01495 -0.01482 1.68447 D7 -0.09207 0.00000 0.00000 -0.00767 -0.00764 -0.09971 D8 -2.80092 -0.00001 0.00000 -0.00652 -0.00659 -2.80751 D9 0.00349 -0.00001 0.00000 -0.00365 -0.00354 -0.00005 D10 2.89843 -0.00003 0.00000 -0.00289 -0.00311 2.89532 D11 -2.89341 0.00002 0.00000 -0.00054 -0.00020 -2.89360 D12 0.00153 0.00000 0.00000 0.00023 0.00024 0.00177 D13 0.99067 0.00000 0.00000 -0.00128 -0.00220 0.98846 D14 -1.01921 0.00008 0.00000 0.02082 0.02435 -0.99486 D15 3.10680 -0.00002 0.00000 -0.00668 -0.00804 3.09875 D16 1.09692 0.00005 0.00000 0.01543 0.01851 1.11542 D17 -1.13096 -0.00001 0.00000 -0.00417 -0.00490 -1.13587 D18 -3.14084 0.00007 0.00000 0.01794 0.02165 -3.11919 D19 2.43201 0.00002 0.00000 0.00916 0.00907 2.44108 D20 -1.74066 -0.00001 0.00000 0.00461 0.00411 -1.73655 D21 0.30413 0.00001 0.00000 0.00128 0.00144 0.30557 D22 -0.56205 -0.00001 0.00000 -0.00123 -0.00123 -0.56329 D23 -2.73841 0.00000 0.00000 0.00187 0.00150 -2.73692 D24 1.54509 0.00000 0.00000 0.00130 0.00123 1.54633 D25 1.20878 -0.00003 0.00000 -0.00925 -0.00924 1.19954 D26 -0.96758 -0.00001 0.00000 -0.00614 -0.00652 -0.97409 D27 -2.96726 -0.00001 0.00000 -0.00671 -0.00678 -2.97403 D28 1.60626 -0.00002 0.00000 -0.00952 -0.00943 1.59683 D29 -0.57010 0.00000 0.00000 -0.00642 -0.00670 -0.57681 D30 -2.56978 0.00000 0.00000 -0.00699 -0.00697 -2.57675 D31 2.99965 -0.00001 0.00000 0.00041 0.00057 3.00022 D32 0.82329 0.00000 0.00000 0.00351 0.00330 0.82659 D33 -1.17639 0.00000 0.00000 0.00294 0.00304 -1.17335 D34 1.14719 0.00002 0.00000 0.01075 0.01009 1.15728 D35 -1.74691 0.00003 0.00000 0.00994 0.00962 -1.73729 D36 1.19793 -0.00001 0.00000 0.01858 0.01819 1.21612 D37 -1.69617 0.00000 0.00000 0.01776 0.01772 -1.67846 D38 2.98771 -0.00001 0.00000 -0.00085 -0.00134 2.98636 D39 0.09360 0.00000 0.00000 -0.00166 -0.00181 0.09179 D40 -0.58688 0.00002 0.00000 0.01477 0.01467 -0.57221 D41 2.80220 0.00003 0.00000 0.01396 0.01420 2.81640 D42 -0.99745 -0.00001 0.00000 -0.01563 -0.01493 -1.01238 D43 1.01318 -0.00002 0.00000 -0.03580 -0.04005 0.97314 D44 -3.11333 -0.00001 0.00000 -0.00920 -0.00783 -3.12116 D45 -1.10270 -0.00002 0.00000 -0.02937 -0.03295 -1.13565 D46 1.12567 -0.00005 0.00000 -0.01197 -0.01175 1.11392 D47 3.13630 -0.00006 0.00000 -0.03214 -0.03686 3.09943 D48 2.72456 0.00000 0.00000 -0.01944 -0.01951 2.70504 D49 -1.55870 0.00000 0.00000 -0.02049 -0.02052 -1.57922 D50 0.54939 -0.00001 0.00000 -0.01815 -0.01838 0.53101 D51 0.95434 0.00001 0.00000 0.00107 0.00113 0.95547 D52 2.95427 0.00001 0.00000 0.00002 0.00013 2.95440 D53 -1.22083 0.00000 0.00000 0.00237 0.00227 -1.21856 D54 0.55568 -0.00001 0.00000 -0.00299 -0.00314 0.55255 D55 2.55561 -0.00001 0.00000 -0.00404 -0.00414 2.55147 D56 -1.61948 -0.00002 0.00000 -0.00170 -0.00200 -1.62149 D57 -0.83738 0.00003 0.00000 -0.00470 -0.00482 -0.84220 D58 1.16254 0.00002 0.00000 -0.00576 -0.00582 1.15673 D59 -3.01255 0.00002 0.00000 -0.00341 -0.00368 -3.01623 D60 1.28634 0.00006 0.00000 0.03558 0.03546 1.32180 D61 -2.45498 -0.00008 0.00000 0.03869 0.03461 -2.42037 D62 0.00386 0.00002 0.00000 0.00939 0.00959 0.01346 D63 1.78168 0.00000 0.00000 -0.00736 -0.00660 1.77509 D64 -1.93890 0.00007 0.00000 0.05833 0.05717 -1.88172 D65 -1.76803 -0.00010 0.00000 -0.02470 -0.02503 -1.79306 D66 0.00979 -0.00012 0.00000 -0.04145 -0.04122 -0.03143 D67 2.57240 -0.00005 0.00000 0.02424 0.02255 2.59495 D68 1.94119 0.00002 0.00000 -0.03306 -0.03187 1.90932 D69 -2.56418 0.00000 0.00000 -0.04982 -0.04806 -2.61224 D70 -0.00157 0.00007 0.00000 0.01588 0.01570 0.01413 D71 2.04401 -0.00001 0.00000 0.19496 0.19276 2.23676 D72 -2.58108 0.00006 0.00000 0.20417 0.20360 -2.37748 D73 0.06286 -0.00002 0.00000 0.20736 0.20495 0.26781 D74 -0.43158 0.00003 0.00000 -0.00181 -0.00211 -0.43369 D75 0.32680 0.00004 0.00000 -0.01779 -0.01734 0.30946 D76 -2.04534 -0.00006 0.00000 -0.20736 -0.20427 -2.24961 D77 -0.06040 -0.00009 0.00000 -0.23241 -0.22933 -0.28973 D78 2.57435 -0.00008 0.00000 -0.18111 -0.17924 2.39511 D79 0.00899 -0.00001 0.00000 0.01080 0.01086 0.01985 D80 2.17738 0.00002 0.00000 0.00748 0.00749 2.18487 D81 -2.08743 0.00002 0.00000 0.00880 0.00895 -2.07848 D82 -2.15843 -0.00002 0.00000 0.01263 0.01262 -2.14581 D83 0.00997 0.00001 0.00000 0.00931 0.00925 0.01921 D84 2.02834 0.00001 0.00000 0.01063 0.01071 2.03905 D85 2.10649 -0.00003 0.00000 0.01311 0.01303 2.11952 D86 -2.00830 0.00000 0.00000 0.00978 0.00966 -1.99864 D87 0.01007 0.00000 0.00000 0.01111 0.01112 0.02119 D88 0.62911 -0.00001 0.00000 0.00042 0.00071 0.62982 D89 -1.56481 -0.00005 0.00000 0.00280 0.00322 -1.56159 D90 2.65906 -0.00006 0.00000 0.00095 0.00109 2.66015 D91 -0.09911 -0.00005 0.00000 -0.34783 -0.34654 -0.44565 D92 1.98929 -0.00025 0.00000 -0.34113 -0.34379 1.64550 D93 -2.17981 -0.00013 0.00000 -0.33378 -0.33088 -2.51069 D94 0.09825 0.00009 0.00000 0.35731 0.35529 0.45354 D95 -1.99028 0.00029 0.00000 0.35125 0.35340 -1.63687 D96 2.17888 0.00014 0.00000 0.34508 0.34172 2.52060 Item Value Threshold Converged? Maximum Force 0.000843 0.000450 NO RMS Force 0.000106 0.000300 YES Maximum Displacement 0.612715 0.001800 NO RMS Displacement 0.081813 0.001200 NO Predicted change in Energy=-4.798736D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.786534 0.701900 1.530893 2 6 0 -1.106496 1.363989 0.359357 3 6 0 -1.120140 -1.368510 0.360324 4 6 0 -0.793909 -0.708579 1.530067 5 6 0 0.714073 0.687507 -0.847318 6 1 0 0.410976 1.331608 -1.662105 7 6 0 0.724413 -0.695061 -0.840295 8 1 0 0.407437 -1.358030 -1.634460 9 1 0 -0.986396 -2.448161 0.310589 10 1 0 -0.967140 2.442966 0.310869 11 6 0 -2.116648 -0.776659 -0.615453 12 1 0 -1.929420 -1.162507 -1.626781 13 1 0 -3.117432 -1.142299 -0.346856 14 6 0 -2.120000 0.782186 -0.604769 15 1 0 -1.953925 1.182790 -1.613814 16 1 0 -3.116171 1.140026 -0.310110 17 1 0 -0.331543 -1.250984 2.350688 18 1 0 -0.317178 1.238673 2.351145 19 8 0 1.756515 1.141489 -0.041623 20 8 0 1.758432 -1.130457 -0.018204 21 6 0 2.591503 0.008447 0.143723 22 1 0 3.405981 0.002255 -0.606486 23 1 0 3.005529 0.017364 1.154994 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383197 0.000000 3 C 2.401691 2.732534 0.000000 4 C 1.410498 2.400794 1.382112 0.000000 5 C 2.812102 2.286518 3.008313 3.142456 0.000000 6 H 3.467824 2.527861 3.704750 3.975434 1.081948 7 C 3.139585 3.005176 2.301607 2.814977 1.382625 8 H 3.960851 3.698201 2.512522 3.446629 2.213106 9 H 3.384076 3.814354 1.089040 2.133149 3.750301 10 H 2.133633 1.089019 3.814866 3.383591 2.692492 11 C 2.926114 2.559890 1.515077 2.521415 3.195391 12 H 3.840978 3.317399 2.155449 3.385429 3.319363 13 H 3.515693 3.289998 2.130833 3.018231 4.275405 14 C 2.519053 1.515000 2.560589 2.922058 2.846009 15 H 3.388693 2.155081 3.331899 3.847974 2.819758 16 H 3.001409 2.130056 3.275114 3.492348 3.894115 17 H 2.166296 3.376986 2.144119 1.086924 3.883079 18 H 1.086846 2.146147 3.377206 2.166387 3.405500 19 O 3.022109 2.899505 3.838854 3.521026 1.393532 20 O 3.497726 3.817411 2.913097 3.014891 2.254576 21 C 3.717021 3.944514 3.964747 3.727879 2.228907 22 H 4.757633 4.811406 4.826955 4.765419 2.788179 23 H 3.871645 4.399453 4.424172 3.886310 3.115946 6 7 8 9 10 6 H 0.000000 7 C 2.209300 0.000000 8 H 2.689783 1.081989 0.000000 9 H 4.486739 2.706429 2.629520 0.000000 10 H 2.650839 3.746164 4.485682 4.891165 0.000000 11 C 3.453861 2.851112 2.783411 2.220123 3.541953 12 H 3.420426 2.807115 2.345036 2.509104 4.204749 13 H 4.505526 3.899138 3.758879 2.584343 4.232079 14 C 2.797439 3.213785 3.468246 3.543738 2.219385 15 H 2.370071 3.361272 3.468750 4.221759 2.503237 16 H 3.782242 4.289373 4.517743 4.218565 2.588746 17 H 4.829454 3.406826 4.054498 2.454398 4.267331 18 H 4.079831 3.874213 4.811755 4.266669 2.456725 19 O 2.114849 2.253004 3.256491 4.531358 3.039143 20 O 3.252663 1.390899 2.118788 3.062439 4.506261 21 C 3.125135 2.224689 3.130389 4.343285 4.314946 22 H 3.442611 2.780599 3.449402 5.112587 5.091444 23 H 4.049074 3.113234 4.052511 4.767316 4.730559 11 12 13 14 15 11 C 0.000000 12 H 1.098507 0.000000 13 H 1.098820 1.746422 0.000000 14 C 1.558885 2.205144 2.182896 0.000000 15 H 2.205140 2.345461 2.892226 1.098288 0.000000 16 H 2.183108 2.905797 2.282621 1.098740 1.747079 17 H 3.494221 4.287342 3.879399 4.008377 4.926729 18 H 4.012526 4.918220 4.559569 3.492274 4.289868 19 O 4.360042 4.626797 5.391124 3.933650 4.029995 20 O 3.936767 4.023532 4.886943 4.364001 4.656037 21 C 4.833159 4.994453 5.844384 4.832926 5.012877 22 H 5.577296 5.555555 6.628148 5.580750 5.580052 23 H 5.477377 5.786545 6.410229 5.472913 5.798337 16 17 18 19 20 16 H 0.000000 17 H 4.533313 0.000000 18 H 3.863467 2.489699 0.000000 19 O 4.880078 3.975810 3.167805 0.000000 20 O 5.385356 3.161356 3.941415 2.272067 0.000000 21 C 5.836435 3.873119 3.853127 1.419627 1.420327 22 H 6.627279 4.927938 4.913067 2.082705 2.084114 23 H 6.393912 3.764896 3.736677 2.062907 2.061344 21 22 23 21 C 0.000000 22 H 1.107352 0.000000 23 H 1.092780 1.806489 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.798536 0.687267 1.469264 2 6 0 -1.091279 1.363216 0.298526 3 6 0 -1.112697 -1.369073 0.268894 4 6 0 -0.809895 -0.723087 1.452637 5 6 0 0.752961 0.694482 -0.876098 6 1 0 0.469335 1.348458 -1.690029 7 6 0 0.759222 -0.688105 -0.884187 8 1 0 0.457566 -1.341299 -1.692297 9 1 0 -0.980977 -2.448516 0.210080 10 1 0 -0.947846 2.442228 0.265018 11 6 0 -2.086247 -0.763435 -0.721490 12 1 0 -1.878349 -1.138683 -1.732769 13 1 0 -3.093624 -1.128933 -0.478576 14 6 0 -2.085403 0.795200 -0.693593 15 1 0 -1.896470 1.206394 -1.694323 16 1 0 -3.086677 1.152833 -0.416502 17 1 0 -0.366875 -1.275928 2.276958 18 1 0 -0.345455 1.213517 2.305335 19 8 0 1.779071 1.136342 -0.043158 20 8 0 1.774033 -1.135719 -0.044900 21 6 0 2.606647 -0.001239 0.147547 22 1 0 3.437094 -0.001664 -0.584972 23 1 0 2.998794 -0.004747 1.167536 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9688020 1.0033965 0.9297569 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 650.2939242048 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= 1.06D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\Zinan_Wang_EX2_TS_ENDO_OPT_B3LYP_chris.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 -0.004833 -0.001704 0.001114 Ang= -0.60 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) = -500.490193026 A.U. after 13 cycles NFock= 13 Conv=0.32D-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 -0.000523759 0.000043447 0.000254733 2 6 0.000151917 0.000082440 -0.000177044 3 6 0.000041802 0.000006978 -0.000449733 4 6 -0.000596458 0.000006377 0.000728318 5 6 -0.001278842 0.001507728 -0.000739709 6 1 -0.000549809 0.000279487 0.000147986 7 6 -0.004015115 -0.001942149 -0.000590555 8 1 0.000640079 -0.000072807 0.000150839 9 1 -0.000146790 0.000039161 -0.000173044 10 1 0.000029164 -0.000036032 -0.000217968 11 6 0.000181893 0.000387278 0.000060905 12 1 0.000040395 0.000055879 0.000061202 13 1 0.000084525 0.000057023 0.000078421 14 6 0.000341522 -0.000522372 -0.000032090 15 1 -0.000006934 -0.000183705 0.000018076 16 1 0.000066635 -0.000050549 0.000129468 17 1 0.000030268 0.000021829 -0.000020150 18 1 0.000052733 0.000014135 -0.000052783 19 8 0.004526425 0.001327165 -0.000497978 20 8 0.004820433 -0.001175047 -0.001354083 21 6 -0.001061067 0.000189199 0.002555500 22 1 -0.002021979 -0.000149659 -0.000106092 23 1 -0.000807038 0.000114195 0.000225780 ------------------------------------------------------------------- Cartesian Forces: Max 0.004820433 RMS 0.001137498 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002614176 RMS 0.000484266 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 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.02756 0.00040 0.00206 0.00324 0.00396 Eigenvalues --- 0.00762 0.01042 0.01193 0.01221 0.01252 Eigenvalues --- 0.01560 0.01692 0.01912 0.02053 0.02804 Eigenvalues --- 0.03004 0.03272 0.03464 0.03519 0.03836 Eigenvalues --- 0.04005 0.05167 0.05518 0.05976 0.06244 Eigenvalues --- 0.06453 0.06909 0.07495 0.07905 0.08371 Eigenvalues --- 0.09077 0.09548 0.09839 0.10949 0.11551 Eigenvalues --- 0.11648 0.11988 0.13456 0.15927 0.18120 Eigenvalues --- 0.22022 0.22916 0.24445 0.25414 0.26647 Eigenvalues --- 0.27431 0.28689 0.28804 0.29868 0.30268 Eigenvalues --- 0.31581 0.32701 0.32969 0.33651 0.34695 Eigenvalues --- 0.35128 0.35163 0.35969 0.36052 0.37160 Eigenvalues --- 0.42179 0.45225 0.47301 Eigenvectors required to have negative eigenvalues: R9 R4 D69 D67 D78 1 -0.49911 -0.47286 0.22196 -0.20069 -0.19637 R5 D63 D72 R10 D65 1 -0.18555 0.17818 0.17561 -0.16260 -0.14564 RFO step: Lambda0=1.271314452D-05 Lambda=-1.11911109D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04216769 RMS(Int)= 0.00256001 Iteration 2 RMS(Cart)= 0.00309039 RMS(Int)= 0.00093380 Iteration 3 RMS(Cart)= 0.00000311 RMS(Int)= 0.00093380 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00093380 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61386 0.00021 0.00000 -0.00042 -0.00060 2.61326 R2 2.66546 0.00026 0.00000 0.00287 0.00255 2.66800 R3 2.05384 -0.00001 0.00000 0.00048 0.00048 2.05432 R4 4.32089 0.00011 0.00000 0.02908 0.02917 4.35006 R5 4.77696 0.00004 0.00000 -0.00547 -0.00553 4.77143 R6 2.05795 -0.00002 0.00000 -0.00024 -0.00024 2.05771 R7 2.86294 -0.00016 0.00000 -0.00049 -0.00044 2.86250 R8 2.61181 0.00055 0.00000 0.00137 0.00124 2.61305 R9 4.34941 0.00011 0.00000 0.00495 0.00499 4.35440 R10 4.74798 0.00018 0.00000 0.01534 0.01530 4.76328 R11 2.05799 -0.00005 0.00000 -0.00021 -0.00021 2.05778 R12 2.86308 -0.00026 0.00000 -0.00137 -0.00106 2.86202 R13 2.05399 -0.00001 0.00000 0.00035 0.00035 2.05433 R14 2.04459 -0.00003 0.00000 -0.00094 -0.00092 2.04367 R15 2.61278 0.00206 0.00000 0.00163 0.00140 2.61418 R16 2.63339 0.00261 0.00000 -0.00022 -0.00008 2.63332 R17 4.47878 -0.00026 0.00000 -0.02909 -0.02916 4.44962 R18 2.04466 -0.00043 0.00000 -0.00112 -0.00114 2.04353 R19 2.62842 0.00241 0.00000 0.00425 0.00418 2.63260 R20 2.07588 -0.00007 0.00000 -0.00028 -0.00028 2.07560 R21 2.07647 -0.00008 0.00000 -0.00020 -0.00020 2.07627 R22 2.94587 -0.00029 0.00000 -0.00336 -0.00270 2.94317 R23 2.07546 -0.00013 0.00000 0.00001 -0.00007 2.07539 R24 2.07632 -0.00004 0.00000 0.00004 0.00004 2.07636 R25 2.68271 -0.00063 0.00000 0.00255 0.00256 2.68526 R26 2.68403 -0.00053 0.00000 0.00121 0.00104 2.68506 R27 2.09259 -0.00141 0.00000 -0.00673 -0.00673 2.08586 R28 2.06505 -0.00010 0.00000 0.00251 0.00251 2.06756 A1 2.06798 0.00008 0.00000 0.00073 0.00086 2.06884 A2 2.09753 -0.00007 0.00000 -0.00054 -0.00059 2.09694 A3 2.09044 -0.00001 0.00000 -0.00020 -0.00029 2.09016 A4 1.69228 0.00032 0.00000 0.00649 0.00657 1.69884 A5 2.13213 0.00032 0.00000 0.00693 0.00694 2.13906 A6 2.07415 0.00013 0.00000 0.00321 0.00304 2.07719 A7 2.10590 -0.00026 0.00000 -0.00174 -0.00175 2.10415 A8 1.73934 -0.00014 0.00000 -0.00329 -0.00323 1.73610 A9 1.65409 -0.00005 0.00000 -0.00742 -0.00755 1.64653 A10 1.47090 -0.00010 0.00000 -0.00378 -0.00371 1.46719 A11 1.45833 -0.00005 0.00000 -0.00725 -0.00726 1.45107 A12 2.02390 0.00007 0.00000 0.00014 0.00029 2.02419 A13 1.68365 0.00034 0.00000 0.01277 0.01283 1.69648 A14 2.12521 0.00022 0.00000 0.01156 0.01159 2.13680 A15 2.07490 0.00017 0.00000 0.00248 0.00221 2.07712 A16 2.11042 -0.00032 0.00000 -0.00259 -0.00269 2.10772 A17 1.73943 -0.00008 0.00000 -0.00170 -0.00168 1.73775 A18 1.64772 -0.00011 0.00000 -0.00600 -0.00613 1.64159 A19 1.46380 -0.00010 0.00000 0.00054 0.00056 1.46436 A20 1.45748 0.00007 0.00000 -0.00758 -0.00755 1.44994 A21 2.02488 0.00009 0.00000 -0.00215 -0.00180 2.02308 A22 2.07054 -0.00006 0.00000 -0.00136 -0.00119 2.06936 A23 2.09019 0.00002 0.00000 0.00011 0.00000 2.09019 A24 2.09569 0.00003 0.00000 0.00057 0.00049 2.09617 A25 1.87456 -0.00019 0.00000 -0.00565 -0.00560 1.86897 A26 1.76615 0.00057 0.00000 0.01678 0.01756 1.78371 A27 2.21581 -0.00017 0.00000 0.00321 0.00342 2.21923 A28 2.03871 0.00008 0.00000 -0.00994 -0.00895 2.02976 A29 1.89361 -0.00006 0.00000 0.01070 0.00912 1.90273 A30 0.90907 -0.00004 0.00000 0.00391 0.00390 0.91297 A31 1.79959 0.00000 0.00000 0.01490 0.01479 1.81438 A32 1.86423 -0.00016 0.00000 0.00335 0.00340 1.86763 A33 1.76795 0.00089 0.00000 0.02004 0.02095 1.78890 A34 2.22281 0.00019 0.00000 -0.00260 -0.00224 2.22056 A35 1.89820 -0.00045 0.00000 0.00600 0.00401 1.90221 A36 2.04857 -0.00013 0.00000 -0.01851 -0.01768 2.03090 A37 1.92156 -0.00004 0.00000 0.00067 0.00071 1.92227 A38 1.88770 -0.00016 0.00000 -0.00137 -0.00132 1.88638 A39 1.96886 0.00027 0.00000 0.00084 0.00070 1.96956 A40 1.83733 0.00009 0.00000 0.00051 0.00049 1.83782 A41 1.93683 -0.00005 0.00000 -0.00009 0.00000 1.93683 A42 1.90616 -0.00012 0.00000 -0.00064 -0.00065 1.90551 A43 1.96811 0.00016 0.00000 0.00146 0.00137 1.96948 A44 1.92138 0.00000 0.00000 0.00212 0.00203 1.92341 A45 1.88682 -0.00009 0.00000 -0.00196 -0.00195 1.88488 A46 1.93705 0.00001 0.00000 -0.00038 -0.00019 1.93686 A47 1.90653 -0.00009 0.00000 -0.00125 -0.00123 1.90530 A48 1.83868 -0.00001 0.00000 -0.00020 -0.00025 1.83842 A49 1.76451 0.00008 0.00000 0.00196 0.00198 1.76649 A50 1.82912 -0.00060 0.00000 0.02896 0.02227 1.85139 A51 1.82597 -0.00026 0.00000 0.03289 0.02586 1.85183 A52 1.85471 0.00206 0.00000 0.02568 0.02028 1.87499 A53 1.92690 -0.00127 0.00000 -0.01269 -0.01141 1.91549 A54 1.91469 -0.00030 0.00000 -0.00251 -0.00116 1.91353 A55 1.92803 -0.00149 0.00000 -0.01456 -0.01317 1.91486 A56 1.91163 -0.00014 0.00000 0.00094 0.00221 1.91383 A57 1.92658 0.00117 0.00000 0.00385 0.00373 1.93031 D1 -1.15826 -0.00005 0.00000 0.00379 0.00397 -1.15429 D2 -1.20804 0.00007 0.00000 0.00496 0.00505 -1.20299 D3 -2.99222 -0.00012 0.00000 0.00286 0.00294 -2.98928 D4 0.58316 0.00003 0.00000 -0.00135 -0.00129 0.58187 D5 1.73425 -0.00004 0.00000 0.00371 0.00381 1.73807 D6 1.68447 0.00008 0.00000 0.00487 0.00490 1.68937 D7 -0.09971 -0.00011 0.00000 0.00278 0.00278 -0.09692 D8 -2.80751 0.00004 0.00000 -0.00143 -0.00145 -2.80896 D9 -0.00005 0.00007 0.00000 0.00310 0.00314 0.00309 D10 2.89532 0.00001 0.00000 0.00015 0.00008 2.89540 D11 -2.89360 0.00007 0.00000 0.00324 0.00334 -2.89026 D12 0.00177 0.00001 0.00000 0.00028 0.00029 0.00205 D13 0.98846 -0.00001 0.00000 0.00196 0.00166 0.99013 D14 -0.99486 -0.00012 0.00000 -0.01507 -0.01401 -1.00887 D15 3.09875 0.00017 0.00000 0.00627 0.00583 3.10458 D16 1.11542 0.00007 0.00000 -0.01077 -0.00985 1.10558 D17 -1.13587 0.00021 0.00000 0.00407 0.00381 -1.13205 D18 -3.11919 0.00010 0.00000 -0.01297 -0.01186 -3.13105 D19 2.44108 -0.00027 0.00000 -0.00553 -0.00553 2.43556 D20 -1.73655 -0.00010 0.00000 -0.00242 -0.00256 -1.73911 D21 0.30557 0.00000 0.00000 -0.00038 -0.00032 0.30526 D22 -0.56329 -0.00014 0.00000 0.00154 0.00153 -0.56176 D23 -2.73692 -0.00027 0.00000 -0.00065 -0.00079 -2.73771 D24 1.54633 -0.00020 0.00000 -0.00045 -0.00048 1.54585 D25 1.19954 0.00015 0.00000 0.00424 0.00425 1.20379 D26 -0.97409 0.00003 0.00000 0.00205 0.00194 -0.97216 D27 -2.97403 0.00009 0.00000 0.00225 0.00224 -2.97179 D28 1.59683 0.00014 0.00000 0.00471 0.00474 1.60156 D29 -0.57681 0.00001 0.00000 0.00252 0.00242 -0.57439 D30 -2.57675 0.00007 0.00000 0.00272 0.00273 -2.57402 D31 3.00022 -0.00001 0.00000 -0.00330 -0.00325 2.99696 D32 0.82659 -0.00014 0.00000 -0.00550 -0.00557 0.82102 D33 -1.17335 -0.00008 0.00000 -0.00530 -0.00526 -1.17862 D34 1.15728 -0.00007 0.00000 -0.00556 -0.00577 1.15152 D35 -1.73729 -0.00001 0.00000 -0.00253 -0.00263 -1.73992 D36 1.21612 -0.00006 0.00000 -0.00976 -0.00987 1.20625 D37 -1.67846 0.00000 0.00000 -0.00673 -0.00674 -1.68519 D38 2.98636 0.00008 0.00000 0.00077 0.00062 2.98699 D39 0.09179 0.00014 0.00000 0.00380 0.00376 0.09555 D40 -0.57221 -0.00008 0.00000 -0.00588 -0.00592 -0.57813 D41 2.81640 -0.00003 0.00000 -0.00285 -0.00278 2.81362 D42 -1.01238 0.00019 0.00000 0.00886 0.00907 -1.00332 D43 0.97314 0.00001 0.00000 0.02504 0.02373 0.99686 D44 -3.12116 -0.00006 0.00000 0.00329 0.00370 -3.11746 D45 -1.13565 -0.00023 0.00000 0.01946 0.01836 -1.11729 D46 1.11392 -0.00011 0.00000 0.00719 0.00724 1.12116 D47 3.09943 -0.00028 0.00000 0.02336 0.02190 3.12133 D48 2.70504 0.00016 0.00000 0.00756 0.00755 2.71259 D49 -1.57922 0.00016 0.00000 0.00777 0.00777 -1.57145 D50 0.53101 0.00006 0.00000 0.00656 0.00649 0.53750 D51 0.95547 -0.00011 0.00000 -0.00329 -0.00327 0.95220 D52 2.95440 -0.00011 0.00000 -0.00309 -0.00305 2.95135 D53 -1.21856 -0.00021 0.00000 -0.00430 -0.00433 -1.22289 D54 0.55255 -0.00007 0.00000 -0.00071 -0.00077 0.55178 D55 2.55147 -0.00007 0.00000 -0.00050 -0.00054 2.55093 D56 -1.62149 -0.00017 0.00000 -0.00172 -0.00183 -1.62331 D57 -0.84220 0.00002 0.00000 0.00216 0.00212 -0.84008 D58 1.15673 0.00002 0.00000 0.00236 0.00235 1.15907 D59 -3.01623 -0.00007 0.00000 0.00115 0.00106 -3.01517 D60 1.32180 -0.00029 0.00000 -0.02661 -0.02673 1.29507 D61 -2.42037 -0.00061 0.00000 -0.01561 -0.01695 -2.43732 D62 0.01346 -0.00006 0.00000 -0.00602 -0.00593 0.00752 D63 1.77509 0.00007 0.00000 0.00368 0.00393 1.77901 D64 -1.88172 -0.00081 0.00000 -0.03304 -0.03331 -1.91503 D65 -1.79306 0.00021 0.00000 0.02002 0.01996 -1.77310 D66 -0.03143 0.00035 0.00000 0.02972 0.02982 -0.00161 D67 2.59495 -0.00054 0.00000 -0.00700 -0.00742 2.58753 D68 1.90932 0.00047 0.00000 0.01533 0.01567 1.92499 D69 -2.61224 0.00061 0.00000 0.02504 0.02553 -2.58671 D70 0.01413 -0.00027 0.00000 -0.01168 -0.01170 0.00243 D71 2.23676 -0.00076 0.00000 -0.10054 -0.10096 2.13580 D72 -2.37748 -0.00046 0.00000 -0.11362 -0.11354 -2.49103 D73 0.26781 -0.00078 0.00000 -0.10555 -0.10608 0.16173 D74 -0.43369 -0.00001 0.00000 0.00084 0.00073 -0.43296 D75 0.30946 -0.00001 0.00000 0.01352 0.01371 0.32316 D76 -2.24961 0.00113 0.00000 0.10849 0.10921 -2.14040 D77 -0.28973 0.00119 0.00000 0.12336 0.12412 -0.16561 D78 2.39511 0.00053 0.00000 0.09522 0.09573 2.49084 D79 0.01985 0.00005 0.00000 -0.00386 -0.00384 0.01601 D80 2.18487 0.00017 0.00000 -0.00027 -0.00027 2.18460 D81 -2.07848 0.00011 0.00000 -0.00147 -0.00142 -2.07990 D82 -2.14581 -0.00006 0.00000 -0.00530 -0.00530 -2.15110 D83 0.01921 0.00006 0.00000 -0.00170 -0.00173 0.01748 D84 2.03905 0.00000 0.00000 -0.00291 -0.00288 2.03617 D85 2.11952 -0.00006 0.00000 -0.00548 -0.00550 2.11402 D86 -1.99864 0.00006 0.00000 -0.00189 -0.00194 -2.00058 D87 0.02119 0.00000 0.00000 -0.00309 -0.00309 0.01810 D88 0.62982 0.00004 0.00000 0.00076 0.00087 0.63069 D89 -1.56159 -0.00017 0.00000 -0.00241 -0.00227 -1.56386 D90 2.66015 -0.00007 0.00000 -0.00061 -0.00056 2.65960 D91 -0.44565 0.00092 0.00000 0.18297 0.18307 -0.26258 D92 1.64550 -0.00034 0.00000 0.17383 0.17292 1.81842 D93 -2.51069 0.00009 0.00000 0.16869 0.16944 -2.34125 D94 0.45354 -0.00099 0.00000 -0.18906 -0.18942 0.26412 D95 -1.63687 0.00013 0.00000 -0.18115 -0.18041 -1.81729 D96 2.52060 -0.00026 0.00000 -0.17713 -0.17801 2.34259 Item Value Threshold Converged? Maximum Force 0.002614 0.000450 NO RMS Force 0.000484 0.000300 NO Maximum Displacement 0.300564 0.001800 NO RMS Displacement 0.041946 0.001200 NO Predicted change in Energy=-7.064289D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.766394 0.705091 1.528022 2 6 0 -1.099170 1.366515 0.360063 3 6 0 -1.106341 -1.367120 0.360666 4 6 0 -0.772022 -0.706745 1.528646 5 6 0 0.711792 0.687692 -0.888379 6 1 0 0.378811 1.336606 -1.686877 7 6 0 0.714198 -0.695656 -0.882049 8 1 0 0.382572 -1.354102 -1.673169 9 1 0 -0.973365 -2.446604 0.307735 10 1 0 -0.959973 2.445113 0.305894 11 6 0 -2.116275 -0.776699 -0.601203 12 1 0 -1.944273 -1.163566 -1.614683 13 1 0 -3.112510 -1.142292 -0.316532 14 6 0 -2.121037 0.780724 -0.592386 15 1 0 -1.969159 1.180038 -1.604136 16 1 0 -3.114237 1.136680 -0.285588 17 1 0 -0.300420 -1.247862 2.345093 18 1 0 -0.288807 1.243108 2.343031 19 8 0 1.783909 1.147152 -0.125963 20 8 0 1.785930 -1.143568 -0.112943 21 6 0 2.574102 0.004074 0.170937 22 1 0 3.478119 0.000851 -0.462383 23 1 0 2.846478 0.010518 1.230577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382877 0.000000 3 C 2.402570 2.733644 0.000000 4 C 1.411847 2.402294 1.382767 0.000000 5 C 2.832724 2.301954 3.014626 3.160406 0.000000 6 H 3.470717 2.524933 3.702464 3.979860 1.081464 7 C 3.156372 3.013917 2.304249 2.832035 1.383365 8 H 3.975930 3.705583 2.520618 3.464647 2.212059 9 H 3.386018 3.815552 1.088931 2.135011 3.754231 10 H 2.135122 1.088891 3.815435 3.385950 2.703630 11 C 2.924292 2.559669 1.514515 2.519558 3.197636 12 H 3.841337 3.318905 2.155357 3.385761 3.318035 13 H 3.509910 3.287161 2.129286 3.012021 4.277982 14 C 2.517322 1.514768 2.559521 2.920819 2.849769 15 H 3.388603 2.156324 3.330602 3.848040 2.818193 16 H 2.997970 2.128423 3.273882 3.489360 3.899160 17 H 2.167663 3.378360 2.145154 1.087107 3.902087 18 H 1.087102 2.145711 3.378080 2.167636 3.428074 19 O 3.071666 2.931976 3.861595 3.564751 1.393491 20 O 3.553120 3.853317 2.939305 3.070627 2.260218 21 C 3.673148 3.922364 3.932153 3.680378 2.248929 22 H 4.740628 4.846961 4.854486 4.746429 2.881977 23 H 3.691036 4.262002 4.275443 3.700926 3.083087 6 7 8 9 10 6 H 0.000000 7 C 2.211407 0.000000 8 H 2.690745 1.081387 0.000000 9 H 4.485480 2.707262 2.637443 0.000000 10 H 2.644290 3.752131 4.489226 4.891735 0.000000 11 C 3.445316 2.845526 2.779702 2.218331 3.541177 12 H 3.413618 2.796991 2.335365 2.506898 4.204762 13 H 4.495787 3.893968 3.755119 2.582030 4.229693 14 C 2.784987 3.209697 3.463182 3.541612 2.219272 15 H 2.354638 3.352617 3.457928 4.218932 2.503415 16 H 3.768948 4.286040 4.511878 4.216075 2.588958 17 H 4.837107 3.427656 4.077278 2.457777 4.269825 18 H 4.085904 3.894350 4.829711 4.269078 2.458699 19 O 2.108707 2.260949 3.257892 4.550356 3.065957 20 O 3.257072 1.393111 2.109039 3.080354 4.538066 21 C 3.169608 2.248921 3.169885 4.313822 4.297274 22 H 3.590172 2.881059 3.589473 5.137979 5.124581 23 H 4.044679 3.083584 4.045339 4.634683 4.612089 11 12 13 14 15 11 C 0.000000 12 H 1.098359 0.000000 13 H 1.098717 1.746547 0.000000 14 C 1.557456 2.203770 2.181079 0.000000 15 H 2.203711 2.343760 2.891088 1.098251 0.000000 16 H 2.180954 2.902833 2.279182 1.098762 1.746898 17 H 3.492848 4.288261 3.873403 4.007318 4.927048 18 H 4.010957 4.918958 4.553757 3.491065 4.290418 19 O 4.374757 4.631959 5.408585 3.949737 4.033806 20 O 3.949709 4.021199 4.902669 4.381456 4.660847 21 C 4.817203 4.996752 5.821455 4.819769 5.017468 22 H 5.649877 5.664450 6.690623 5.654702 5.689193 23 H 5.348276 5.694319 6.263550 5.347206 5.709092 16 17 18 19 20 16 H 0.000000 17 H 4.530353 0.000000 18 H 3.860572 2.490998 0.000000 19 O 4.900758 4.023262 3.225103 0.000000 20 O 5.407493 3.225783 4.004069 2.290758 0.000000 21 C 5.817939 3.815386 3.801242 1.420979 1.420875 22 H 6.691826 4.870171 4.858322 2.073049 2.072512 23 H 6.252769 3.567721 3.547794 2.064265 2.064394 21 22 23 21 C 0.000000 22 H 1.103790 0.000000 23 H 1.094106 1.806981 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.804604 0.700190 1.469162 2 6 0 -1.097433 1.366097 0.293080 3 6 0 -1.106641 -1.367515 0.283533 4 6 0 -0.811293 -0.711634 1.464479 5 6 0 0.753979 0.690212 -0.896223 6 1 0 0.448515 1.342281 -1.703107 7 6 0 0.755149 -0.693152 -0.894830 8 1 0 0.449823 -1.348461 -1.699034 9 1 0 -0.972758 -2.446915 0.231191 10 1 0 -0.955696 2.444763 0.247532 11 6 0 -2.083226 -0.772769 -0.709600 12 1 0 -1.877531 -1.156135 -1.718119 13 1 0 -3.088739 -1.138525 -0.459911 14 6 0 -2.087130 0.784617 -0.695303 15 1 0 -1.901025 1.187437 -1.699921 16 1 0 -3.089821 1.140320 -0.420782 17 1 0 -0.367809 -1.256091 2.294353 18 1 0 -0.354293 1.234860 2.301711 19 8 0 1.800195 1.146004 -0.096533 20 8 0 1.800084 -1.144750 -0.091755 21 6 0 2.579113 0.001185 0.222620 22 1 0 3.503911 -0.000538 -0.379956 23 1 0 2.815711 0.003582 1.290835 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9506499 0.9992695 0.9278109 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 649.0088046925 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= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\Zinan_Wang_EX2_TS_ENDO_OPT_B3LYP_chris.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.003645 0.001173 -0.000801 Ang= 0.45 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) = -500.490568067 A.U. after 13 cycles NFock= 13 Conv=0.35D-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 -0.000010448 -0.000140249 -0.000100504 2 6 -0.000053948 -0.000180489 0.000082153 3 6 0.000068033 0.000100823 0.000090247 4 6 -0.000044864 0.000179636 -0.000076632 5 6 0.000670964 -0.000148869 0.000212853 6 1 -0.000136043 0.000030292 0.000156052 7 6 0.000795701 0.000273610 0.000240934 8 1 -0.000020914 -0.000014396 0.000102307 9 1 0.000057287 0.000003893 0.000003158 10 1 0.000047639 -0.000010478 -0.000028670 11 6 -0.000060590 -0.000064969 -0.000015847 12 1 -0.000009230 -0.000028421 -0.000020290 13 1 -0.000017583 0.000004621 -0.000012742 14 6 0.000042778 0.000139847 0.000028645 15 1 0.000048518 -0.000039154 0.000000393 16 1 -0.000001773 0.000016268 -0.000015717 17 1 -0.000029905 -0.000000483 0.000018451 18 1 -0.000029258 0.000003047 0.000022500 19 8 -0.000763507 -0.000259283 0.000070013 20 8 -0.000943838 0.000037017 0.000125905 21 6 -0.000006199 0.000091833 -0.000889469 22 1 0.000480472 0.000043601 0.000159984 23 1 -0.000083288 -0.000037696 -0.000153722 ------------------------------------------------------------------- Cartesian Forces: Max 0.000943838 RMS 0.000245910 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000732531 RMS 0.000109100 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 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.02760 0.00040 0.00296 0.00353 0.00403 Eigenvalues --- 0.00761 0.01043 0.01193 0.01221 0.01257 Eigenvalues --- 0.01560 0.01692 0.01913 0.02053 0.02805 Eigenvalues --- 0.03007 0.03273 0.03465 0.03520 0.03836 Eigenvalues --- 0.04005 0.05168 0.05518 0.05979 0.06247 Eigenvalues --- 0.06453 0.06907 0.07495 0.07914 0.08376 Eigenvalues --- 0.09077 0.09614 0.09941 0.10953 0.11550 Eigenvalues --- 0.11655 0.12029 0.13464 0.15946 0.18132 Eigenvalues --- 0.22127 0.23204 0.24452 0.25808 0.26663 Eigenvalues --- 0.27469 0.28878 0.29377 0.29876 0.30269 Eigenvalues --- 0.31584 0.32714 0.32993 0.33662 0.34707 Eigenvalues --- 0.35129 0.35164 0.35970 0.36054 0.37422 Eigenvalues --- 0.42400 0.45229 0.47300 Eigenvectors required to have negative eigenvalues: R9 R4 D69 D67 D78 1 -0.49974 -0.47264 0.22172 -0.20108 -0.19691 R5 D63 D72 R10 D65 1 -0.18480 0.17736 0.17652 -0.16250 -0.14679 RFO step: Lambda0=6.662971467D-07 Lambda=-2.53765079D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00811640 RMS(Int)= 0.00005613 Iteration 2 RMS(Cart)= 0.00006874 RMS(Int)= 0.00001813 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001813 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61326 -0.00011 0.00000 -0.00010 -0.00010 2.61316 R2 2.66800 -0.00021 0.00000 -0.00102 -0.00102 2.66699 R3 2.05432 0.00001 0.00000 -0.00002 -0.00002 2.05431 R4 4.35006 0.00007 0.00000 0.00384 0.00383 4.35389 R5 4.77143 -0.00005 0.00000 -0.00834 -0.00834 4.76309 R6 2.05771 0.00000 0.00000 0.00010 0.00010 2.05781 R7 2.86250 -0.00007 0.00000 0.00008 0.00006 2.86255 R8 2.61305 -0.00009 0.00000 0.00017 0.00017 2.61322 R9 4.35440 0.00007 0.00000 -0.00958 -0.00958 4.34482 R10 4.76328 -0.00004 0.00000 -0.00103 -0.00103 4.76225 R11 2.05778 0.00000 0.00000 -0.00002 -0.00002 2.05776 R12 2.86202 0.00002 0.00000 0.00044 0.00045 2.86247 R13 2.05433 0.00000 0.00000 0.00000 0.00000 2.05433 R14 2.04367 -0.00005 0.00000 -0.00041 -0.00041 2.04326 R15 2.61418 -0.00021 0.00000 0.00010 0.00009 2.61427 R16 2.63332 -0.00070 0.00000 -0.00297 -0.00298 2.63034 R17 4.44962 -0.00005 0.00000 -0.02276 -0.02274 4.42688 R18 2.04353 -0.00005 0.00000 0.00033 0.00034 2.04386 R19 2.63260 -0.00073 0.00000 -0.00086 -0.00086 2.63174 R20 2.07560 0.00003 0.00000 -0.00010 -0.00010 2.07550 R21 2.07627 0.00001 0.00000 0.00001 0.00001 2.07628 R22 2.94317 -0.00002 0.00000 0.00033 0.00033 2.94349 R23 2.07539 -0.00003 0.00000 0.00012 0.00014 2.07553 R24 2.07636 0.00000 0.00000 -0.00004 -0.00004 2.07632 R25 2.68526 -0.00011 0.00000 -0.00011 -0.00011 2.68516 R26 2.68506 0.00001 0.00000 -0.00048 -0.00047 2.68460 R27 2.08586 0.00030 0.00000 0.00105 0.00105 2.08691 R28 2.06756 -0.00017 0.00000 -0.00045 -0.00045 2.06711 A1 2.06884 0.00001 0.00000 0.00055 0.00053 2.06936 A2 2.09694 0.00001 0.00000 -0.00039 -0.00038 2.09655 A3 2.09016 -0.00001 0.00000 0.00000 0.00001 2.09017 A4 1.69884 0.00002 0.00000 -0.00175 -0.00174 1.69710 A5 2.13906 0.00001 0.00000 -0.00143 -0.00143 2.13763 A6 2.07719 0.00000 0.00000 -0.00033 -0.00033 2.07686 A7 2.10415 0.00004 0.00000 0.00230 0.00231 2.10646 A8 1.73610 -0.00002 0.00000 0.00063 0.00063 1.73674 A9 1.64653 0.00000 0.00000 -0.00279 -0.00282 1.64372 A10 1.46719 -0.00003 0.00000 -0.00207 -0.00205 1.46514 A11 1.45107 0.00000 0.00000 -0.00065 -0.00067 1.45040 A12 2.02419 -0.00003 0.00000 -0.00031 -0.00031 2.02388 A13 1.69648 0.00003 0.00000 0.00302 0.00304 1.69952 A14 2.13680 0.00002 0.00000 0.00364 0.00364 2.14044 A15 2.07712 0.00000 0.00000 -0.00026 -0.00026 2.07685 A16 2.10772 0.00002 0.00000 -0.00226 -0.00228 2.10545 A17 1.73775 -0.00002 0.00000 -0.00154 -0.00154 1.73621 A18 1.64159 0.00001 0.00000 0.00364 0.00362 1.64521 A19 1.46436 -0.00002 0.00000 0.00084 0.00084 1.46520 A20 1.44994 0.00001 0.00000 0.00084 0.00084 1.45078 A21 2.02308 -0.00003 0.00000 0.00037 0.00038 2.02346 A22 2.06936 0.00000 0.00000 -0.00082 -0.00083 2.06853 A23 2.09019 -0.00001 0.00000 0.00025 0.00026 2.09046 A24 2.09617 0.00001 0.00000 0.00066 0.00066 2.09684 A25 1.86897 0.00000 0.00000 -0.00195 -0.00196 1.86701 A26 1.78371 -0.00003 0.00000 0.00111 0.00114 1.78485 A27 2.21923 0.00006 0.00000 0.00220 0.00216 2.22139 A28 2.02976 -0.00005 0.00000 0.00203 0.00205 2.03181 A29 1.90273 0.00004 0.00000 -0.00002 -0.00004 1.90269 A30 0.91297 0.00000 0.00000 0.00303 0.00303 0.91600 A31 1.81438 0.00005 0.00000 0.00018 0.00009 1.81447 A32 1.86763 -0.00002 0.00000 0.00200 0.00196 1.86959 A33 1.78890 -0.00009 0.00000 -0.00301 -0.00297 1.78593 A34 2.22056 0.00005 0.00000 -0.00124 -0.00123 2.21934 A35 1.90221 0.00012 0.00000 -0.00046 -0.00047 1.90173 A36 2.03090 -0.00010 0.00000 -0.00022 -0.00022 2.03068 A37 1.92227 0.00001 0.00000 0.00051 0.00052 1.92280 A38 1.88638 0.00003 0.00000 -0.00086 -0.00084 1.88554 A39 1.96956 -0.00007 0.00000 -0.00006 -0.00012 1.96943 A40 1.83782 -0.00002 0.00000 0.00064 0.00063 1.83846 A41 1.93683 0.00003 0.00000 -0.00046 -0.00044 1.93640 A42 1.90551 0.00001 0.00000 0.00026 0.00028 1.90579 A43 1.96948 -0.00002 0.00000 -0.00060 -0.00065 1.96884 A44 1.92341 0.00002 0.00000 -0.00030 -0.00033 1.92308 A45 1.88488 0.00001 0.00000 0.00159 0.00162 1.88649 A46 1.93686 0.00000 0.00000 -0.00032 -0.00026 1.93660 A47 1.90530 0.00001 0.00000 0.00018 0.00019 1.90549 A48 1.83842 -0.00001 0.00000 -0.00048 -0.00049 1.83793 A49 1.76649 0.00000 0.00000 0.00713 0.00709 1.77358 A50 1.85139 -0.00003 0.00000 -0.00200 -0.00208 1.84931 A51 1.85183 -0.00010 0.00000 -0.00201 -0.00206 1.84977 A52 1.87499 -0.00012 0.00000 -0.00120 -0.00125 1.87374 A53 1.91549 0.00027 0.00000 0.00271 0.00272 1.91821 A54 1.91353 -0.00013 0.00000 -0.00187 -0.00187 1.91166 A55 1.91486 0.00034 0.00000 0.00309 0.00310 1.91797 A56 1.91383 -0.00018 0.00000 -0.00136 -0.00136 1.91248 A57 1.93031 -0.00018 0.00000 -0.00135 -0.00135 1.92896 D1 -1.15429 0.00001 0.00000 0.00160 0.00161 -1.15268 D2 -1.20299 -0.00001 0.00000 -0.00210 -0.00208 -1.20507 D3 -2.98928 0.00002 0.00000 0.00202 0.00201 -2.98727 D4 0.58187 0.00003 0.00000 -0.00226 -0.00228 0.57959 D5 1.73807 0.00001 0.00000 0.00229 0.00230 1.74037 D6 1.68937 -0.00001 0.00000 -0.00141 -0.00139 1.68798 D7 -0.09692 0.00003 0.00000 0.00271 0.00271 -0.09422 D8 -2.80896 0.00003 0.00000 -0.00157 -0.00159 -2.81054 D9 0.00309 0.00000 0.00000 -0.00181 -0.00181 0.00128 D10 2.89540 0.00001 0.00000 -0.00128 -0.00127 2.89413 D11 -2.89026 0.00000 0.00000 -0.00245 -0.00244 -2.89270 D12 0.00205 0.00000 0.00000 -0.00191 -0.00191 0.00015 D13 0.99013 -0.00001 0.00000 0.00770 0.00769 0.99782 D14 -1.00887 -0.00004 0.00000 0.00798 0.00799 -1.00088 D15 3.10458 -0.00001 0.00000 0.00704 0.00703 3.11161 D16 1.10558 -0.00004 0.00000 0.00731 0.00733 1.11291 D17 -1.13205 -0.00005 0.00000 0.00619 0.00618 -1.12588 D18 -3.13105 -0.00008 0.00000 0.00647 0.00647 -3.12458 D19 2.43556 0.00004 0.00000 -0.00351 -0.00353 2.43203 D20 -1.73911 0.00002 0.00000 -0.00568 -0.00570 -1.74481 D21 0.30526 -0.00001 0.00000 -0.00550 -0.00551 0.29975 D22 -0.56176 -0.00001 0.00000 0.01363 0.01363 -0.54813 D23 -2.73771 -0.00001 0.00000 0.01471 0.01471 -2.72300 D24 1.54585 -0.00001 0.00000 0.01457 0.01457 1.56042 D25 1.20379 0.00002 0.00000 0.01029 0.01029 1.21408 D26 -0.97216 0.00002 0.00000 0.01138 0.01136 -0.96080 D27 -2.97179 0.00002 0.00000 0.01123 0.01123 -2.96056 D28 1.60156 0.00001 0.00000 0.01210 0.01209 1.61365 D29 -0.57439 0.00002 0.00000 0.01319 0.01316 -0.56123 D30 -2.57402 0.00002 0.00000 0.01304 0.01303 -2.56099 D31 2.99696 -0.00001 0.00000 0.00950 0.00949 3.00645 D32 0.82102 -0.00001 0.00000 0.01058 0.01057 0.83158 D33 -1.17862 -0.00001 0.00000 0.01044 0.01043 -1.16819 D34 1.15152 0.00000 0.00000 0.00092 0.00091 1.15243 D35 -1.73992 0.00000 0.00000 0.00044 0.00043 -1.73949 D36 1.20625 0.00001 0.00000 -0.00264 -0.00264 1.20360 D37 -1.68519 0.00000 0.00000 -0.00311 -0.00312 -1.68831 D38 2.98699 -0.00001 0.00000 0.00087 0.00087 2.98786 D39 0.09555 -0.00001 0.00000 0.00040 0.00040 0.09595 D40 -0.57813 -0.00003 0.00000 -0.00478 -0.00476 -0.58289 D41 2.81362 -0.00004 0.00000 -0.00525 -0.00524 2.80838 D42 -1.00332 0.00002 0.00000 0.00793 0.00793 -0.99539 D43 0.99686 0.00011 0.00000 0.00686 0.00685 1.00371 D44 -3.11746 0.00001 0.00000 0.00776 0.00776 -3.10970 D45 -1.11729 0.00010 0.00000 0.00669 0.00668 -1.11061 D46 1.12116 0.00004 0.00000 0.00682 0.00681 1.12797 D47 3.12133 0.00014 0.00000 0.00575 0.00573 3.12706 D48 2.71259 0.00002 0.00000 0.01558 0.01556 2.72815 D49 -1.57145 0.00003 0.00000 0.01613 0.01613 -1.55532 D50 0.53750 0.00002 0.00000 0.01583 0.01583 0.55332 D51 0.95220 -0.00002 0.00000 0.01018 0.01017 0.96237 D52 2.95135 -0.00001 0.00000 0.01073 0.01073 2.96208 D53 -1.22289 -0.00002 0.00000 0.01043 0.01043 -1.21246 D54 0.55178 -0.00001 0.00000 0.01128 0.01127 0.56305 D55 2.55093 0.00000 0.00000 0.01183 0.01184 2.56276 D56 -1.62331 -0.00001 0.00000 0.01153 0.01154 -1.61178 D57 -0.84008 0.00001 0.00000 0.00997 0.00997 -0.83011 D58 1.15907 0.00001 0.00000 0.01053 0.01053 1.16961 D59 -3.01517 0.00001 0.00000 0.01023 0.01023 -3.00494 D60 1.29507 -0.00004 0.00000 -0.01701 -0.01702 1.27806 D61 -2.43732 0.00006 0.00000 -0.00837 -0.00837 -2.44569 D62 0.00752 0.00000 0.00000 -0.00902 -0.00902 -0.00149 D63 1.77901 -0.00006 0.00000 -0.00256 -0.00257 1.77645 D64 -1.91503 0.00005 0.00000 -0.00631 -0.00632 -1.92135 D65 -1.77310 0.00004 0.00000 -0.00005 -0.00002 -1.77312 D66 -0.00161 -0.00001 0.00000 0.00642 0.00643 0.00482 D67 2.58753 0.00010 0.00000 0.00266 0.00267 2.59021 D68 1.92499 -0.00002 0.00000 -0.00868 -0.00867 1.91632 D69 -2.58671 -0.00008 0.00000 -0.00222 -0.00222 -2.58893 D70 0.00243 0.00003 0.00000 -0.00597 -0.00597 -0.00354 D71 2.13580 0.00017 0.00000 0.01412 0.01410 2.14990 D72 -2.49103 0.00008 0.00000 0.00806 0.00807 -2.48296 D73 0.16173 0.00017 0.00000 0.01580 0.01579 0.17752 D74 -0.43296 0.00002 0.00000 0.00746 0.00748 -0.42548 D75 0.32316 0.00005 0.00000 0.02043 0.02046 0.34362 D76 -2.14040 -0.00019 0.00000 -0.00704 -0.00702 -2.14742 D77 -0.16561 -0.00021 0.00000 -0.00638 -0.00638 -0.17199 D78 2.49084 -0.00007 0.00000 -0.01003 -0.01003 2.48081 D79 0.01601 -0.00001 0.00000 -0.01882 -0.01881 -0.00280 D80 2.18460 0.00000 0.00000 -0.01991 -0.01994 2.16466 D81 -2.07990 -0.00001 0.00000 -0.02057 -0.02057 -2.10047 D82 -2.15110 0.00000 0.00000 -0.01909 -0.01908 -2.17018 D83 0.01748 0.00000 0.00000 -0.02018 -0.02020 -0.00272 D84 2.03617 0.00000 0.00000 -0.02084 -0.02083 2.01533 D85 2.11402 0.00000 0.00000 -0.01977 -0.01976 2.09426 D86 -2.00058 0.00000 0.00000 -0.02086 -0.02088 -2.02147 D87 0.01810 0.00000 0.00000 -0.02152 -0.02152 -0.00341 D88 0.63069 -0.00002 0.00000 -0.01145 -0.01148 0.61921 D89 -1.56386 0.00000 0.00000 -0.01022 -0.01021 -1.57406 D90 2.65960 -0.00001 0.00000 -0.00999 -0.01001 2.64958 D91 -0.26258 -0.00028 0.00000 -0.01971 -0.01971 -0.28229 D92 1.81842 0.00022 0.00000 -0.01518 -0.01518 1.80324 D93 -2.34125 0.00008 0.00000 -0.01633 -0.01632 -2.35758 D94 0.26412 0.00029 0.00000 0.01611 0.01611 0.28023 D95 -1.81729 -0.00016 0.00000 0.01182 0.01183 -1.80546 D96 2.34259 -0.00004 0.00000 0.01240 0.01239 2.35499 Item Value Threshold Converged? Maximum Force 0.000733 0.000450 NO RMS Force 0.000109 0.000300 YES Maximum Displacement 0.040399 0.001800 NO RMS Displacement 0.008118 0.001200 NO Predicted change in Energy=-1.251839D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.772969 0.706106 1.529516 2 6 0 -1.104800 1.367011 0.361059 3 6 0 -1.101640 -1.365744 0.360298 4 6 0 -0.772027 -0.705203 1.529630 5 6 0 0.714480 0.691828 -0.880983 6 1 0 0.381993 1.347145 -1.674145 7 6 0 0.712493 -0.691582 -0.880933 8 1 0 0.381343 -1.344428 -1.677121 9 1 0 -0.964480 -2.444671 0.306885 10 1 0 -0.968375 2.446070 0.307965 11 6 0 -2.117814 -0.778881 -0.597539 12 1 0 -1.955213 -1.172362 -1.609967 13 1 0 -3.112369 -1.140123 -0.301641 14 6 0 -2.118247 0.778749 -0.598881 15 1 0 -1.953123 1.170792 -1.611479 16 1 0 -3.114127 1.139637 -0.306966 17 1 0 -0.299679 -1.244660 2.346741 18 1 0 -0.301148 1.246048 2.346595 19 8 0 1.782329 1.143852 -0.111048 20 8 0 1.782680 -1.145609 -0.114089 21 6 0 2.576675 -0.001310 0.165790 22 1 0 3.474493 -0.000523 -0.477251 23 1 0 2.861453 -0.002194 1.221940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382823 0.000000 3 C 2.401595 2.732757 0.000000 4 C 1.411310 2.402159 1.382858 0.000000 5 C 2.832527 2.303979 3.012088 3.157920 0.000000 6 H 3.465301 2.520517 3.701337 3.975937 1.081246 7 C 3.157593 3.013786 2.299180 2.831043 1.383412 8 H 3.977392 3.703336 2.520073 3.467294 2.211596 9 H 3.385100 3.814649 1.088921 2.134922 3.750675 10 H 2.134911 1.088944 3.814502 3.385489 2.706097 11 C 2.922013 2.559289 1.514751 2.518218 3.203937 12 H 3.844828 3.325141 2.155905 3.387512 3.336748 13 H 3.497783 3.279515 2.128872 3.003316 4.282108 14 C 2.518953 1.514798 2.559759 2.923180 2.848066 15 H 3.387410 2.156167 3.323695 3.844595 2.806980 16 H 3.006931 2.129636 3.282115 3.501707 3.897212 17 H 2.167337 3.378163 2.145637 1.087105 3.898295 18 H 1.087093 2.145424 3.377517 2.167150 3.428690 19 O 3.067999 2.933974 3.851950 3.554655 1.391915 20 O 3.558318 3.857015 2.931349 3.069577 2.259503 21 C 3.685146 3.932391 3.928043 3.683658 2.245873 22 H 4.750512 4.852096 4.848331 4.749429 2.874025 23 H 3.715550 4.283340 4.278761 3.713633 3.084387 6 7 8 9 10 6 H 0.000000 7 C 2.212425 0.000000 8 H 2.691575 1.081565 0.000000 9 H 4.485013 2.701198 2.637813 0.000000 10 H 2.638160 3.752820 4.486667 4.890742 0.000000 11 C 3.453708 2.845799 2.780491 2.218788 3.541391 12 H 3.437232 2.807008 2.343845 2.504924 4.212525 13 H 4.503424 3.894398 3.760280 2.585648 4.222452 14 C 2.780372 3.202268 3.452308 3.541472 2.219130 15 H 2.342604 3.332814 3.432255 4.210595 2.506058 16 H 3.759667 4.280868 4.501801 4.224341 2.586341 17 H 4.832148 3.427575 4.082304 2.458250 4.269104 18 H 4.079614 3.898566 4.833906 4.268704 2.457896 19 O 2.108445 2.259667 3.256821 4.538406 3.072086 20 O 3.257226 1.392656 2.108635 3.067845 4.543852 21 C 3.165489 2.246615 3.165402 4.304614 4.310135 22 H 3.579430 2.875616 3.579573 5.127691 5.132392 23 H 4.044224 3.084697 4.044390 4.630419 4.636478 11 12 13 14 15 11 C 0.000000 12 H 1.098307 0.000000 13 H 1.098722 1.746931 0.000000 14 C 1.557630 2.203568 2.181443 0.000000 15 H 2.203729 2.343156 2.898250 1.098326 0.000000 16 H 2.181234 2.895900 2.279766 1.098741 1.746613 17 H 3.491612 4.289704 3.864722 4.009746 4.922986 18 H 4.008558 4.923314 4.539815 3.492284 4.289643 19 O 4.375465 4.645517 5.404714 3.947883 4.025621 20 O 3.947413 4.026191 4.898643 4.376689 4.643718 21 C 4.819286 5.006265 5.820705 4.820323 5.005156 22 H 5.647496 5.669035 6.687023 5.648080 5.667228 23 H 5.357877 5.708700 6.269188 5.359354 5.708266 16 17 18 19 20 16 H 0.000000 17 H 4.544024 0.000000 18 H 3.868535 2.490709 0.000000 19 O 4.900376 4.010047 3.223559 0.000000 20 O 5.407242 3.225169 4.014639 2.289463 0.000000 21 C 5.823272 3.817837 3.820168 1.420923 1.420627 22 H 6.688713 4.875160 4.876834 2.075359 2.074931 23 H 6.272869 3.577940 3.581201 2.062713 2.063037 21 22 23 21 C 0.000000 22 H 1.104345 0.000000 23 H 1.093870 1.806397 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.811192 0.708115 1.465546 2 6 0 -1.104376 1.366798 0.285555 3 6 0 -1.099228 -1.365952 0.289560 4 6 0 -0.809241 -0.703191 1.468098 5 6 0 0.755769 0.690939 -0.894019 6 1 0 0.449427 1.344665 -1.698937 7 6 0 0.754775 -0.692470 -0.891677 8 1 0 0.450811 -1.346909 -1.697344 9 1 0 -0.959590 -2.444860 0.242587 10 1 0 -0.967032 2.445871 0.235198 11 6 0 -2.083340 -0.781485 -0.702607 12 1 0 -1.886808 -1.176541 -1.708382 13 1 0 -3.086943 -1.143000 -0.439399 14 6 0 -2.084848 0.776139 -0.706618 15 1 0 -1.886353 1.166608 -1.713818 16 1 0 -3.090161 1.136745 -0.448666 17 1 0 -0.363997 -1.240909 2.301414 18 1 0 -0.367250 1.249794 2.296972 19 8 0 1.797043 1.145084 -0.089700 20 8 0 1.799139 -1.144378 -0.088824 21 6 0 2.582545 0.001004 0.215406 22 1 0 3.501291 0.001406 -0.397360 23 1 0 2.831969 0.002115 1.280459 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9521853 0.9994782 0.9279268 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 649.1433799260 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= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\Zinan_Wang_EX2_TS_ENDO_OPT_B3LYP_chris.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002264 0.000208 -0.000679 Ang= 0.27 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) = -500.490581902 A.U. after 11 cycles NFock= 11 Conv=0.49D-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 -0.000108368 0.000110949 -0.000014969 2 6 -0.000019477 -0.000033893 -0.000034643 3 6 -0.000032516 -0.000010210 -0.000095580 4 6 0.000046317 -0.000029431 0.000027385 5 6 -0.000311353 -0.000082824 0.000014566 6 1 -0.000068053 0.000019099 -0.000050021 7 6 0.000120945 0.000035395 -0.000265606 8 1 -0.000073448 0.000042466 0.000100118 9 1 0.000015332 -0.000005715 -0.000012237 10 1 0.000003399 -0.000016768 -0.000016449 11 6 0.000036063 -0.000045259 -0.000040276 12 1 -0.000000684 -0.000020592 0.000004191 13 1 -0.000008299 0.000014419 -0.000015207 14 6 0.000071591 -0.000013652 0.000079526 15 1 0.000045878 0.000021188 0.000011463 16 1 0.000017638 0.000016074 0.000032688 17 1 0.000010495 0.000008631 -0.000009990 18 1 -0.000008791 0.000019489 0.000005254 19 8 0.000228499 -0.000085500 0.000110244 20 8 -0.000066985 0.000013897 0.000198456 21 6 0.000104232 0.000038635 0.000106803 22 1 -0.000014039 0.000024495 -0.000061123 23 1 0.000011627 -0.000020896 -0.000074594 ------------------------------------------------------------------- Cartesian Forces: Max 0.000311353 RMS 0.000078945 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000238937 RMS 0.000032423 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 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02765 0.00048 0.00281 0.00355 0.00405 Eigenvalues --- 0.00760 0.01042 0.01192 0.01220 0.01251 Eigenvalues --- 0.01561 0.01692 0.01913 0.02053 0.02807 Eigenvalues --- 0.03009 0.03272 0.03465 0.03521 0.03835 Eigenvalues --- 0.04005 0.05170 0.05518 0.05980 0.06249 Eigenvalues --- 0.06453 0.06906 0.07494 0.07916 0.08377 Eigenvalues --- 0.09078 0.09610 0.09954 0.10953 0.11550 Eigenvalues --- 0.11656 0.12028 0.13465 0.15946 0.18132 Eigenvalues --- 0.22123 0.23177 0.24454 0.25791 0.26665 Eigenvalues --- 0.27469 0.28870 0.29330 0.29875 0.30270 Eigenvalues --- 0.31584 0.32717 0.33003 0.33662 0.34705 Eigenvalues --- 0.35129 0.35164 0.35970 0.36054 0.37404 Eigenvalues --- 0.42387 0.45230 0.47300 Eigenvectors required to have negative eigenvalues: R9 R4 D69 D67 D78 1 0.49965 0.47272 -0.22147 0.20151 0.19699 R5 D72 D63 R10 D65 1 0.18422 -0.17687 -0.17685 0.16271 0.14780 RFO step: Lambda0=1.571874035D-09 Lambda=-9.08144339D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00675062 RMS(Int)= 0.00004241 Iteration 2 RMS(Cart)= 0.00005148 RMS(Int)= 0.00001167 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001167 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61316 -0.00008 0.00000 -0.00004 -0.00004 2.61312 R2 2.66699 0.00005 0.00000 0.00041 0.00041 2.66740 R3 2.05431 0.00001 0.00000 -0.00004 -0.00004 2.05427 R4 4.35389 0.00003 0.00000 -0.00486 -0.00486 4.34903 R5 4.76309 0.00000 0.00000 -0.00385 -0.00385 4.75924 R6 2.05781 -0.00002 0.00000 0.00001 0.00001 2.05781 R7 2.86255 -0.00008 0.00000 -0.00036 -0.00037 2.86218 R8 2.61322 0.00005 0.00000 -0.00024 -0.00024 2.61298 R9 4.34482 0.00001 0.00000 0.00303 0.00303 4.34785 R10 4.76225 -0.00007 0.00000 -0.00200 -0.00200 4.76025 R11 2.05776 0.00001 0.00000 -0.00002 -0.00002 2.05774 R12 2.86247 -0.00003 0.00000 -0.00024 -0.00024 2.86223 R13 2.05433 -0.00001 0.00000 -0.00006 -0.00006 2.05427 R14 2.04326 0.00005 0.00000 0.00034 0.00034 2.04360 R15 2.61427 -0.00007 0.00000 -0.00016 -0.00017 2.61410 R16 2.63034 0.00024 0.00000 0.00222 0.00222 2.63256 R17 4.42688 -0.00008 0.00000 -0.01905 -0.01905 4.40783 R18 2.04386 -0.00004 0.00000 -0.00027 -0.00027 2.04359 R19 2.63174 0.00011 0.00000 0.00073 0.00072 2.63246 R20 2.07550 0.00000 0.00000 -0.00013 -0.00013 2.07537 R21 2.07628 0.00000 0.00000 0.00004 0.00004 2.07633 R22 2.94349 0.00003 0.00000 0.00010 0.00012 2.94361 R23 2.07553 -0.00001 0.00000 0.00019 0.00020 2.07574 R24 2.07632 0.00000 0.00000 -0.00008 -0.00008 2.07624 R25 2.68516 -0.00004 0.00000 -0.00086 -0.00085 2.68430 R26 2.68460 0.00003 0.00000 -0.00005 -0.00005 2.68455 R27 2.08691 0.00003 0.00000 0.00028 0.00028 2.08719 R28 2.06711 -0.00007 0.00000 -0.00046 -0.00046 2.06665 A1 2.06936 -0.00001 0.00000 -0.00026 -0.00027 2.06909 A2 2.09655 -0.00001 0.00000 -0.00024 -0.00024 2.09631 A3 2.09017 0.00001 0.00000 0.00010 0.00010 2.09027 A4 1.69710 0.00001 0.00000 0.00052 0.00052 1.69763 A5 2.13763 0.00002 0.00000 0.00079 0.00079 2.13842 A6 2.07686 -0.00002 0.00000 -0.00027 -0.00027 2.07659 A7 2.10646 0.00000 0.00000 0.00120 0.00120 2.10766 A8 1.73674 0.00001 0.00000 0.00087 0.00087 1.73761 A9 1.64372 -0.00001 0.00000 -0.00202 -0.00203 1.64169 A10 1.46514 0.00000 0.00000 -0.00074 -0.00073 1.46441 A11 1.45040 -0.00001 0.00000 -0.00100 -0.00101 1.44939 A12 2.02388 0.00001 0.00000 -0.00067 -0.00067 2.02321 A13 1.69952 0.00000 0.00000 -0.00074 -0.00073 1.69879 A14 2.14044 0.00000 0.00000 -0.00045 -0.00045 2.14000 A15 2.07685 0.00001 0.00000 0.00028 0.00027 2.07713 A16 2.10545 -0.00001 0.00000 -0.00084 -0.00084 2.10460 A17 1.73621 -0.00001 0.00000 -0.00090 -0.00090 1.73531 A18 1.64521 0.00001 0.00000 0.00119 0.00118 1.64639 A19 1.46520 0.00000 0.00000 0.00032 0.00032 1.46553 A20 1.45078 0.00000 0.00000 -0.00002 -0.00002 1.45075 A21 2.02346 0.00000 0.00000 0.00074 0.00075 2.02421 A22 2.06853 -0.00001 0.00000 0.00023 0.00023 2.06876 A23 2.09046 0.00000 0.00000 -0.00023 -0.00022 2.09023 A24 2.09684 0.00001 0.00000 0.00019 0.00019 2.09703 A25 1.86701 0.00002 0.00000 0.00131 0.00131 1.86831 A26 1.78485 0.00006 0.00000 0.00184 0.00185 1.78670 A27 2.22139 0.00001 0.00000 -0.00050 -0.00051 2.22088 A28 2.03181 0.00002 0.00000 0.00048 0.00049 2.03230 A29 1.90269 -0.00005 0.00000 -0.00162 -0.00163 1.90105 A30 0.91600 -0.00001 0.00000 0.00181 0.00180 0.91780 A31 1.81447 -0.00001 0.00000 -0.00323 -0.00325 1.81122 A32 1.86959 -0.00001 0.00000 -0.00110 -0.00110 1.86849 A33 1.78593 0.00000 0.00000 -0.00388 -0.00387 1.78206 A34 2.21934 0.00000 0.00000 0.00138 0.00137 2.22071 A35 1.90173 0.00000 0.00000 0.00029 0.00026 1.90200 A36 2.03068 0.00002 0.00000 0.00236 0.00235 2.03303 A37 1.92280 0.00001 0.00000 0.00058 0.00059 1.92338 A38 1.88554 0.00002 0.00000 -0.00050 -0.00049 1.88505 A39 1.96943 -0.00003 0.00000 -0.00012 -0.00015 1.96929 A40 1.83846 -0.00001 0.00000 0.00017 0.00016 1.83862 A41 1.93640 0.00002 0.00000 0.00015 0.00016 1.93656 A42 1.90579 0.00000 0.00000 -0.00029 -0.00029 1.90550 A43 1.96884 0.00004 0.00000 0.00023 0.00021 1.96904 A44 1.92308 0.00000 0.00000 -0.00109 -0.00111 1.92197 A45 1.88649 -0.00003 0.00000 0.00041 0.00042 1.88692 A46 1.93660 -0.00002 0.00000 0.00002 0.00005 1.93665 A47 1.90549 0.00001 0.00000 0.00040 0.00040 1.90589 A48 1.83793 0.00000 0.00000 0.00005 0.00004 1.83798 A49 1.77358 0.00001 0.00000 0.00671 0.00670 1.78028 A50 1.84931 0.00005 0.00000 -0.00146 -0.00153 1.84778 A51 1.84977 0.00005 0.00000 -0.00239 -0.00246 1.84731 A52 1.87374 -0.00005 0.00000 -0.00114 -0.00120 1.87255 A53 1.91821 -0.00001 0.00000 -0.00052 -0.00051 1.91770 A54 1.91166 0.00003 0.00000 0.00081 0.00082 1.91249 A55 1.91797 0.00001 0.00000 -0.00013 -0.00012 1.91785 A56 1.91248 0.00001 0.00000 -0.00022 -0.00021 1.91227 A57 1.92896 0.00001 0.00000 0.00114 0.00114 1.93009 D1 -1.15268 0.00003 0.00000 0.00188 0.00189 -1.15080 D2 -1.20507 0.00002 0.00000 -0.00005 -0.00004 -1.20512 D3 -2.98727 0.00001 0.00000 0.00062 0.00062 -2.98665 D4 0.57959 0.00003 0.00000 0.00008 0.00007 0.57966 D5 1.74037 0.00001 0.00000 0.00005 0.00005 1.74042 D6 1.68798 0.00000 0.00000 -0.00188 -0.00187 1.68610 D7 -0.09422 0.00000 0.00000 -0.00121 -0.00121 -0.09543 D8 -2.81054 0.00001 0.00000 -0.00175 -0.00176 -2.81230 D9 0.00128 -0.00002 0.00000 -0.00490 -0.00490 -0.00362 D10 2.89413 -0.00002 0.00000 -0.00400 -0.00400 2.89013 D11 -2.89270 0.00000 0.00000 -0.00302 -0.00302 -2.89572 D12 0.00015 0.00000 0.00000 -0.00212 -0.00212 -0.00198 D13 0.99782 0.00002 0.00000 0.00384 0.00384 1.00166 D14 -1.00088 0.00004 0.00000 0.00435 0.00436 -0.99652 D15 3.11161 0.00001 0.00000 0.00392 0.00392 3.11553 D16 1.11291 0.00003 0.00000 0.00443 0.00444 1.11734 D17 -1.12588 0.00001 0.00000 0.00292 0.00292 -1.12296 D18 -3.12458 0.00004 0.00000 0.00343 0.00344 -3.12114 D19 2.43203 0.00002 0.00000 -0.00285 -0.00287 2.42916 D20 -1.74481 0.00000 0.00000 -0.00347 -0.00349 -1.74829 D21 0.29975 0.00001 0.00000 -0.00384 -0.00385 0.29590 D22 -0.54813 -0.00003 0.00000 0.00870 0.00870 -0.53942 D23 -2.72300 -0.00003 0.00000 0.00934 0.00933 -2.71367 D24 1.56042 -0.00001 0.00000 0.00963 0.00963 1.57004 D25 1.21408 -0.00002 0.00000 0.00829 0.00829 1.22236 D26 -0.96080 -0.00002 0.00000 0.00892 0.00891 -0.95188 D27 -2.96056 0.00000 0.00000 0.00921 0.00921 -2.95135 D28 1.61365 -0.00001 0.00000 0.00931 0.00931 1.62296 D29 -0.56123 -0.00001 0.00000 0.00995 0.00993 -0.55129 D30 -2.56099 0.00001 0.00000 0.01024 0.01023 -2.55076 D31 3.00645 -0.00001 0.00000 0.00810 0.00810 3.01455 D32 0.83158 -0.00001 0.00000 0.00873 0.00872 0.84030 D33 -1.16819 0.00000 0.00000 0.00902 0.00902 -1.15917 D34 1.15243 0.00001 0.00000 0.00177 0.00177 1.15420 D35 -1.73949 0.00001 0.00000 0.00093 0.00093 -1.73856 D36 1.20360 0.00000 0.00000 0.00000 0.00000 1.20360 D37 -1.68831 0.00000 0.00000 -0.00084 -0.00084 -1.68915 D38 2.98786 0.00000 0.00000 0.00035 0.00035 2.98821 D39 0.09595 0.00000 0.00000 -0.00050 -0.00050 0.09545 D40 -0.58289 0.00000 0.00000 0.00102 0.00102 -0.58187 D41 2.80838 0.00001 0.00000 0.00017 0.00018 2.80856 D42 -0.99539 0.00001 0.00000 0.00378 0.00378 -0.99161 D43 1.00371 0.00001 0.00000 0.00198 0.00197 1.00568 D44 -3.10970 0.00001 0.00000 0.00392 0.00392 -3.10578 D45 -1.11061 0.00000 0.00000 0.00212 0.00211 -1.10850 D46 1.12797 0.00000 0.00000 0.00304 0.00303 1.13100 D47 3.12706 0.00000 0.00000 0.00124 0.00122 3.12828 D48 2.72815 0.00000 0.00000 0.00843 0.00842 2.73657 D49 -1.55532 0.00001 0.00000 0.00865 0.00865 -1.54667 D50 0.55332 0.00000 0.00000 0.00787 0.00787 0.56119 D51 0.96237 0.00000 0.00000 0.00872 0.00872 0.97109 D52 2.96208 0.00000 0.00000 0.00895 0.00895 2.97103 D53 -1.21246 -0.00001 0.00000 0.00817 0.00816 -1.20430 D54 0.56305 0.00001 0.00000 0.00918 0.00918 0.57223 D55 2.56276 0.00001 0.00000 0.00941 0.00941 2.57217 D56 -1.61178 0.00000 0.00000 0.00863 0.00862 -1.60315 D57 -0.83011 0.00001 0.00000 0.00898 0.00898 -0.82113 D58 1.16961 0.00001 0.00000 0.00921 0.00921 1.17882 D59 -3.00494 0.00000 0.00000 0.00843 0.00843 -2.99651 D60 1.27806 0.00002 0.00000 -0.00371 -0.00371 1.27435 D61 -2.44569 -0.00005 0.00000 -0.00764 -0.00765 -2.45334 D62 -0.00149 0.00000 0.00000 -0.00438 -0.00438 -0.00587 D63 1.77645 -0.00005 0.00000 -0.00798 -0.00798 1.76847 D64 -1.92135 0.00001 0.00000 0.00048 0.00047 -1.92088 D65 -1.77312 0.00001 0.00000 -0.00554 -0.00553 -1.77865 D66 0.00482 -0.00004 0.00000 -0.00913 -0.00913 -0.00431 D67 2.59021 0.00001 0.00000 -0.00067 -0.00067 2.58954 D68 1.91632 0.00005 0.00000 -0.00238 -0.00237 1.91395 D69 -2.58893 0.00000 0.00000 -0.00597 -0.00597 -2.59489 D70 -0.00354 0.00006 0.00000 0.00248 0.00249 -0.00105 D71 2.14990 0.00001 0.00000 0.01130 0.01129 2.16119 D72 -2.48296 0.00002 0.00000 0.01261 0.01262 -2.47034 D73 0.17752 -0.00002 0.00000 0.00959 0.00958 0.18710 D74 -0.42548 -0.00001 0.00000 0.00515 0.00517 -0.42031 D75 0.34362 0.00001 0.00000 0.01046 0.01046 0.35409 D76 -2.14742 -0.00005 0.00000 -0.01047 -0.01046 -2.15788 D77 -0.17199 -0.00006 0.00000 -0.01341 -0.01341 -0.18540 D78 2.48081 -0.00002 0.00000 -0.00624 -0.00623 2.47458 D79 -0.00280 0.00000 0.00000 -0.01179 -0.01179 -0.01459 D80 2.16466 0.00001 0.00000 -0.01304 -0.01305 2.15161 D81 -2.10047 0.00001 0.00000 -0.01273 -0.01273 -2.11320 D82 -2.17018 0.00000 0.00000 -0.01258 -0.01257 -2.18276 D83 -0.00272 0.00001 0.00000 -0.01383 -0.01384 -0.01656 D84 2.01533 0.00001 0.00000 -0.01352 -0.01352 2.00181 D85 2.09426 0.00000 0.00000 -0.01269 -0.01269 2.08156 D86 -2.02147 0.00001 0.00000 -0.01395 -0.01396 -2.03542 D87 -0.00341 0.00001 0.00000 -0.01364 -0.01364 -0.01705 D88 0.61921 0.00002 0.00000 -0.00789 -0.00791 0.61130 D89 -1.57406 -0.00001 0.00000 -0.00740 -0.00740 -1.58147 D90 2.64958 -0.00002 0.00000 -0.00791 -0.00793 2.64165 D91 -0.28229 -0.00001 0.00000 -0.01799 -0.01799 -0.30029 D92 1.80324 -0.00003 0.00000 -0.01912 -0.01913 1.78411 D93 -2.35758 -0.00001 0.00000 -0.01752 -0.01751 -2.37509 D94 0.28023 0.00004 0.00000 0.01934 0.01934 0.29956 D95 -1.80546 0.00009 0.00000 0.02072 0.02072 -1.78474 D96 2.35499 0.00006 0.00000 0.01953 0.01952 2.37451 Item Value Threshold Converged? Maximum Force 0.000239 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.037559 0.001800 NO RMS Displacement 0.006754 0.001200 NO Predicted change in Energy=-4.569608D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.778993 0.705890 1.531241 2 6 0 -1.107710 1.366368 0.361688 3 6 0 -1.102075 -1.366480 0.360890 4 6 0 -0.773875 -0.705628 1.530295 5 6 0 0.714394 0.695237 -0.873624 6 1 0 0.385543 1.353257 -1.666308 7 6 0 0.713266 -0.688072 -0.879232 8 1 0 0.379885 -1.338966 -1.675893 9 1 0 -0.962095 -2.444993 0.306662 10 1 0 -0.973675 2.445788 0.309798 11 6 0 -2.119617 -0.780580 -0.595886 12 1 0 -1.962681 -1.179063 -1.607178 13 1 0 -3.114172 -1.136944 -0.294047 14 6 0 -2.114886 0.777083 -0.603898 15 1 0 -1.938785 1.164308 -1.616616 16 1 0 -3.112041 1.142879 -0.322808 17 1 0 -0.300192 -1.244074 2.347260 18 1 0 -0.310850 1.246687 2.349840 19 8 0 1.781790 1.142987 -0.098457 20 8 0 1.780351 -1.145058 -0.109135 21 6 0 2.580029 -0.002699 0.162226 22 1 0 3.466987 -0.000068 -0.495961 23 1 0 2.881328 -0.007911 1.213515 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382802 0.000000 3 C 2.401836 2.732854 0.000000 4 C 1.411528 2.402136 1.382731 0.000000 5 C 2.830847 2.301407 3.012351 3.155344 0.000000 6 H 3.464037 2.518481 3.703986 3.975114 1.081426 7 C 3.159168 3.012733 2.300782 2.831557 1.383321 8 H 3.976197 3.699123 2.519017 3.465822 2.212129 9 H 3.385437 3.814539 1.088911 2.134969 3.750298 10 H 2.134729 1.088947 3.814772 3.385403 2.704532 11 C 2.920879 2.559353 1.514626 2.517396 3.207303 12 H 3.847576 3.329658 2.156168 3.388383 3.349303 13 H 3.490096 3.274515 2.128418 2.998540 4.283773 14 C 2.519622 1.514601 2.559583 2.924298 2.843286 15 H 3.385892 2.155272 3.318961 3.841448 2.794892 16 H 3.011904 2.129747 3.286987 3.509699 3.891707 17 H 2.167371 3.377720 2.145615 1.087075 3.894150 18 H 1.087072 2.145242 3.377958 2.167391 3.427235 19 O 3.066689 2.934424 3.850337 3.549878 1.393089 20 O 3.559084 3.856142 2.928878 3.066741 2.259954 21 C 3.695853 3.938724 3.931571 3.689769 2.245149 22 H 4.757759 4.850831 4.845369 4.752730 2.864061 23 H 3.742781 4.304263 4.294203 3.734658 3.089687 6 7 8 9 10 6 H 0.000000 7 C 2.212220 0.000000 8 H 2.692246 1.081423 0.000000 9 H 4.487253 2.701842 2.637182 0.000000 10 H 2.635545 3.752418 4.483242 4.890796 0.000000 11 C 3.460476 2.848520 2.779518 2.219171 3.541596 12 H 3.454026 2.816321 2.349022 2.503305 4.218113 13 H 4.509125 3.897846 3.762811 2.589069 4.216909 14 C 2.777200 3.197019 3.442488 3.541161 2.218508 15 H 2.332525 3.317893 3.412642 4.204756 2.506930 16 H 3.752645 4.277260 4.492654 4.229814 2.582706 17 H 4.829606 3.427314 4.081332 2.458529 4.268479 18 H 4.077471 3.901155 4.834175 4.269332 2.457428 19 O 2.109947 2.259232 3.257872 4.535044 3.075151 20 O 3.257584 1.393038 2.110364 3.063287 4.544704 21 C 3.161949 2.244811 3.163056 4.304916 4.318065 22 H 3.563214 2.864128 3.565822 5.122365 5.133317 23 H 4.046616 3.089126 4.046925 4.640436 4.658153 11 12 13 14 15 11 C 0.000000 12 H 1.098239 0.000000 13 H 1.098745 1.747003 0.000000 14 C 1.557692 2.203689 2.181302 0.000000 15 H 2.203901 2.343511 2.902840 1.098432 0.000000 16 H 2.181552 2.891721 2.280005 1.098697 1.746691 17 H 3.491024 4.290184 3.860889 4.010926 4.919106 18 H 4.007338 4.926541 4.531054 3.492799 4.288325 19 O 4.378187 4.657168 5.404330 3.946320 4.018449 20 O 3.947090 4.031820 4.898021 4.371760 4.630079 21 C 4.823537 5.015061 5.823969 4.820502 4.994583 22 H 5.641749 5.666226 6.681684 5.636747 5.642163 23 H 5.374049 5.726459 6.284384 5.374138 5.711149 16 17 18 19 20 16 H 0.000000 17 H 4.553384 0.000000 18 H 3.873047 2.490785 0.000000 19 O 4.898970 4.001780 3.222430 0.000000 20 O 5.405164 3.220611 4.017477 2.288070 0.000000 21 C 5.826428 3.822441 3.834554 1.420471 1.420600 22 H 6.679814 4.880890 4.891322 2.074722 2.074940 23 H 6.293256 3.596602 3.613205 2.062721 2.062682 21 22 23 21 C 0.000000 22 H 1.104496 0.000000 23 H 1.093625 1.807032 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.815225 0.709145 1.465424 2 6 0 -1.105848 1.366822 0.284264 3 6 0 -1.099416 -1.366018 0.289944 4 6 0 -0.809680 -0.702370 1.467895 5 6 0 0.755728 0.693514 -0.889476 6 1 0 0.452693 1.349597 -1.693967 7 6 0 0.755175 -0.689805 -0.891932 8 1 0 0.448113 -1.342643 -1.697532 9 1 0 -0.957438 -2.444603 0.242789 10 1 0 -0.970500 2.446168 0.234284 11 6 0 -2.085410 -0.782678 -0.700825 12 1 0 -1.895493 -1.183421 -1.705547 13 1 0 -3.089170 -1.138705 -0.430730 14 6 0 -2.080862 0.774965 -0.712265 15 1 0 -1.871967 1.159930 -1.719597 16 1 0 -3.086749 1.141046 -0.464656 17 1 0 -0.362713 -1.238772 2.301098 18 1 0 -0.374156 1.251985 2.297594 19 8 0 1.797173 1.143422 -0.080977 20 8 0 1.796731 -1.144642 -0.086427 21 6 0 2.586819 -0.001378 0.208213 22 1 0 3.494751 0.000063 -0.420730 23 1 0 2.853707 -0.004071 1.268770 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533783 0.9992522 0.9276077 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 649.1583364573 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= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\Zinan_Wang_EX2_TS_ENDO_OPT_B3LYP_chris.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000020 0.000137 0.000134 Ang= 0.02 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) = -500.490584325 A.U. after 11 cycles NFock= 11 Conv=0.35D-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 -0.000014414 -0.000070122 -0.000038552 2 6 0.000009238 0.000012430 0.000032218 3 6 -0.000018609 0.000015723 0.000016555 4 6 -0.000010079 0.000055589 0.000017016 5 6 0.000355307 0.000032007 0.000060940 6 1 -0.000058847 0.000001098 0.000036144 7 6 -0.000070667 -0.000063401 0.000118705 8 1 0.000069687 -0.000014845 0.000019505 9 1 -0.000008628 0.000002887 0.000000099 10 1 0.000022730 -0.000000660 -0.000023081 11 6 0.000001395 0.000022090 0.000015375 12 1 0.000027766 0.000009961 -0.000008074 13 1 -0.000005670 -0.000007375 -0.000024821 14 6 0.000017128 -0.000018480 -0.000052904 15 1 -0.000047041 0.000006814 0.000022861 16 1 -0.000004392 -0.000018981 0.000019600 17 1 -0.000007316 -0.000000031 0.000005332 18 1 -0.000002534 -0.000000493 0.000002288 19 8 -0.000169372 0.000056676 -0.000006653 20 8 -0.000024148 0.000021660 -0.000088614 21 6 -0.000069682 -0.000039517 -0.000118344 22 1 0.000032230 -0.000018824 0.000018448 23 1 -0.000024081 0.000015793 -0.000024043 ------------------------------------------------------------------- Cartesian Forces: Max 0.000355307 RMS 0.000060377 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000175775 RMS 0.000024554 Search for a saddle point. Step number 9 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 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02771 0.00061 0.00265 0.00355 0.00412 Eigenvalues --- 0.00758 0.01042 0.01192 0.01220 0.01250 Eigenvalues --- 0.01561 0.01693 0.01913 0.02054 0.02808 Eigenvalues --- 0.03012 0.03272 0.03465 0.03522 0.03835 Eigenvalues --- 0.04005 0.05170 0.05517 0.05979 0.06250 Eigenvalues --- 0.06455 0.06907 0.07496 0.07918 0.08377 Eigenvalues --- 0.09078 0.09604 0.09965 0.10952 0.11550 Eigenvalues --- 0.11655 0.12025 0.13465 0.15944 0.18131 Eigenvalues --- 0.22116 0.23150 0.24453 0.25773 0.26662 Eigenvalues --- 0.27466 0.28857 0.29274 0.29874 0.30270 Eigenvalues --- 0.31584 0.32720 0.33006 0.33662 0.34705 Eigenvalues --- 0.35129 0.35164 0.35970 0.36054 0.37410 Eigenvalues --- 0.42363 0.45229 0.47301 Eigenvectors required to have negative eigenvalues: R9 R4 D69 D67 D78 1 0.49950 0.47278 -0.22179 0.20175 0.19689 R5 D63 D72 R10 D65 1 0.18347 -0.17746 -0.17685 0.16251 0.14795 RFO step: Lambda0=2.597462807D-09 Lambda=-2.65893976D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00224688 RMS(Int)= 0.00000452 Iteration 2 RMS(Cart)= 0.00000507 RMS(Int)= 0.00000174 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000174 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61312 -0.00001 0.00000 -0.00013 -0.00013 2.61298 R2 2.66740 -0.00005 0.00000 -0.00016 -0.00016 2.66724 R3 2.05427 0.00000 0.00000 0.00002 0.00002 2.05429 R4 4.34903 0.00001 0.00000 0.00279 0.00278 4.35181 R5 4.75924 -0.00001 0.00000 -0.00017 -0.00017 4.75907 R6 2.05781 0.00000 0.00000 -0.00002 -0.00002 2.05779 R7 2.86218 0.00001 0.00000 0.00010 0.00010 2.86228 R8 2.61298 0.00001 0.00000 0.00018 0.00018 2.61317 R9 4.34785 0.00002 0.00000 -0.00264 -0.00264 4.34521 R10 4.76025 0.00000 0.00000 -0.00033 -0.00033 4.75992 R11 2.05774 0.00000 0.00000 0.00002 0.00002 2.05776 R12 2.86223 -0.00001 0.00000 0.00004 0.00004 2.86227 R13 2.05427 0.00000 0.00000 0.00000 0.00000 2.05427 R14 2.04360 0.00000 0.00000 -0.00007 -0.00007 2.04353 R15 2.61410 0.00006 0.00000 0.00017 0.00017 2.61427 R16 2.63256 -0.00018 0.00000 -0.00090 -0.00090 2.63165 R17 4.40783 0.00001 0.00000 0.00668 0.00668 4.41451 R18 2.04359 -0.00003 0.00000 0.00003 0.00003 2.04362 R19 2.63246 -0.00014 0.00000 -0.00001 -0.00001 2.63246 R20 2.07537 0.00001 0.00000 0.00007 0.00007 2.07544 R21 2.07633 0.00000 0.00000 -0.00003 -0.00003 2.07629 R22 2.94361 -0.00004 0.00000 -0.00012 -0.00012 2.94349 R23 2.07574 -0.00003 0.00000 -0.00012 -0.00012 2.07562 R24 2.07624 0.00000 0.00000 0.00005 0.00005 2.07628 R25 2.68430 0.00001 0.00000 0.00032 0.00032 2.68462 R26 2.68455 -0.00005 0.00000 -0.00027 -0.00027 2.68427 R27 2.08719 0.00002 0.00000 0.00000 0.00000 2.08719 R28 2.06665 -0.00003 0.00000 -0.00003 -0.00003 2.06663 A1 2.06909 0.00002 0.00000 0.00016 0.00015 2.06925 A2 2.09631 -0.00001 0.00000 0.00008 0.00008 2.09639 A3 2.09027 -0.00001 0.00000 -0.00006 -0.00006 2.09021 A4 1.69763 0.00001 0.00000 -0.00032 -0.00032 1.69730 A5 2.13842 0.00001 0.00000 -0.00023 -0.00023 2.13819 A6 2.07659 0.00001 0.00000 0.00028 0.00027 2.07686 A7 2.10766 -0.00001 0.00000 -0.00059 -0.00059 2.10707 A8 1.73761 -0.00002 0.00000 -0.00055 -0.00055 1.73706 A9 1.64169 0.00001 0.00000 0.00077 0.00077 1.64245 A10 1.46441 -0.00001 0.00000 0.00014 0.00014 1.46455 A11 1.44939 0.00000 0.00000 0.00015 0.00015 1.44954 A12 2.02321 0.00000 0.00000 0.00036 0.00036 2.02356 A13 1.69879 0.00001 0.00000 0.00045 0.00046 1.69925 A14 2.14000 0.00000 0.00000 0.00041 0.00041 2.14041 A15 2.07713 0.00001 0.00000 -0.00018 -0.00018 2.07695 A16 2.10460 0.00000 0.00000 0.00051 0.00051 2.10511 A17 1.73531 0.00000 0.00000 0.00037 0.00037 1.73568 A18 1.64639 -0.00001 0.00000 -0.00070 -0.00070 1.64569 A19 1.46553 -0.00001 0.00000 -0.00034 -0.00034 1.46519 A20 1.45075 0.00001 0.00000 -0.00012 -0.00012 1.45063 A21 2.02421 -0.00001 0.00000 -0.00038 -0.00038 2.02383 A22 2.06876 -0.00001 0.00000 -0.00012 -0.00012 2.06864 A23 2.09023 0.00000 0.00000 0.00006 0.00006 2.09029 A24 2.09703 0.00001 0.00000 -0.00008 -0.00008 2.09695 A25 1.86831 -0.00002 0.00000 -0.00090 -0.00091 1.86741 A26 1.78670 0.00000 0.00000 -0.00110 -0.00110 1.78560 A27 2.22088 -0.00001 0.00000 0.00051 0.00051 2.22138 A28 2.03230 -0.00002 0.00000 0.00060 0.00059 2.03290 A29 1.90105 0.00004 0.00000 0.00073 0.00073 1.90178 A30 0.91780 0.00000 0.00000 -0.00044 -0.00044 0.91736 A31 1.81122 0.00002 0.00000 0.00286 0.00286 1.81408 A32 1.86849 0.00000 0.00000 0.00085 0.00085 1.86934 A33 1.78206 0.00003 0.00000 0.00162 0.00162 1.78368 A34 2.22071 0.00003 0.00000 -0.00040 -0.00040 2.22031 A35 1.90200 0.00000 0.00000 -0.00054 -0.00054 1.90146 A36 2.03303 -0.00004 0.00000 -0.00094 -0.00094 2.03208 A37 1.92338 0.00000 0.00000 -0.00031 -0.00031 1.92307 A38 1.88505 0.00000 0.00000 0.00038 0.00039 1.88544 A39 1.96929 0.00001 0.00000 -0.00002 -0.00003 1.96926 A40 1.83862 0.00000 0.00000 -0.00009 -0.00009 1.83852 A41 1.93656 0.00000 0.00000 -0.00001 -0.00001 1.93655 A42 1.90550 -0.00001 0.00000 0.00007 0.00007 1.90557 A43 1.96904 -0.00001 0.00000 0.00007 0.00006 1.96911 A44 1.92197 0.00000 0.00000 0.00045 0.00044 1.92242 A45 1.88692 0.00001 0.00000 -0.00040 -0.00040 1.88652 A46 1.93665 0.00001 0.00000 0.00004 0.00004 1.93669 A47 1.90589 -0.00001 0.00000 -0.00021 -0.00021 1.90568 A48 1.83798 0.00000 0.00000 0.00004 0.00004 1.83801 A49 1.78028 0.00000 0.00000 -0.00340 -0.00340 1.77688 A50 1.84778 -0.00007 0.00000 -0.00033 -0.00033 1.84745 A51 1.84731 -0.00004 0.00000 0.00034 0.00034 1.84765 A52 1.87255 0.00006 0.00000 0.00020 0.00020 1.87274 A53 1.91770 0.00003 0.00000 0.00025 0.00025 1.91795 A54 1.91249 -0.00005 0.00000 -0.00051 -0.00051 1.91198 A55 1.91785 0.00000 0.00000 0.00006 0.00006 1.91791 A56 1.91227 -0.00003 0.00000 0.00016 0.00016 1.91244 A57 1.93009 -0.00001 0.00000 -0.00015 -0.00015 1.92995 D1 -1.15080 -0.00001 0.00000 -0.00076 -0.00076 -1.15156 D2 -1.20512 0.00000 0.00000 0.00024 0.00025 -1.20487 D3 -2.98665 -0.00001 0.00000 0.00000 0.00000 -2.98665 D4 0.57966 0.00000 0.00000 -0.00018 -0.00018 0.57948 D5 1.74042 -0.00001 0.00000 0.00003 0.00003 1.74045 D6 1.68610 0.00000 0.00000 0.00103 0.00103 1.68713 D7 -0.09543 0.00000 0.00000 0.00079 0.00079 -0.09464 D8 -2.81230 0.00000 0.00000 0.00060 0.00060 -2.81170 D9 -0.00362 0.00001 0.00000 0.00236 0.00236 -0.00126 D10 2.89013 0.00001 0.00000 0.00172 0.00172 2.89186 D11 -2.89572 0.00000 0.00000 0.00155 0.00155 -2.89417 D12 -0.00198 0.00000 0.00000 0.00092 0.00092 -0.00105 D13 1.00166 0.00000 0.00000 -0.00179 -0.00178 0.99988 D14 -0.99652 -0.00004 0.00000 -0.00177 -0.00177 -0.99830 D15 3.11553 0.00001 0.00000 -0.00172 -0.00172 3.11381 D16 1.11734 -0.00003 0.00000 -0.00171 -0.00171 1.11564 D17 -1.12296 0.00001 0.00000 -0.00128 -0.00127 -1.12423 D18 -3.12114 -0.00003 0.00000 -0.00126 -0.00126 -3.12240 D19 2.42916 -0.00001 0.00000 0.00134 0.00133 2.43049 D20 -1.74829 0.00000 0.00000 0.00171 0.00170 -1.74659 D21 0.29590 0.00000 0.00000 0.00202 0.00201 0.29791 D22 -0.53942 0.00000 0.00000 -0.00416 -0.00416 -0.54358 D23 -2.71367 -0.00001 0.00000 -0.00460 -0.00460 -2.71827 D24 1.57004 -0.00001 0.00000 -0.00466 -0.00466 1.56538 D25 1.22236 0.00001 0.00000 -0.00417 -0.00417 1.21819 D26 -0.95188 0.00000 0.00000 -0.00461 -0.00462 -0.95650 D27 -2.95135 0.00000 0.00000 -0.00467 -0.00467 -2.95603 D28 1.62296 0.00001 0.00000 -0.00449 -0.00449 1.61846 D29 -0.55129 0.00000 0.00000 -0.00493 -0.00493 -0.55623 D30 -2.55076 0.00000 0.00000 -0.00499 -0.00499 -2.55575 D31 3.01455 -0.00001 0.00000 -0.00433 -0.00433 3.01022 D32 0.84030 -0.00002 0.00000 -0.00477 -0.00477 0.83553 D33 -1.15917 -0.00002 0.00000 -0.00483 -0.00483 -1.16400 D34 1.15420 0.00000 0.00000 -0.00077 -0.00077 1.15342 D35 -1.73856 -0.00001 0.00000 -0.00016 -0.00016 -1.73872 D36 1.20360 0.00001 0.00000 0.00020 0.00020 1.20380 D37 -1.68915 0.00001 0.00000 0.00081 0.00081 -1.68834 D38 2.98821 0.00000 0.00000 -0.00012 -0.00012 2.98809 D39 0.09545 0.00000 0.00000 0.00050 0.00050 0.09595 D40 -0.58187 0.00000 0.00000 -0.00035 -0.00034 -0.58221 D41 2.80856 -0.00001 0.00000 0.00027 0.00027 2.80883 D42 -0.99161 0.00001 0.00000 -0.00171 -0.00171 -0.99332 D43 1.00568 0.00002 0.00000 -0.00129 -0.00129 1.00439 D44 -3.10578 0.00000 0.00000 -0.00173 -0.00174 -3.10752 D45 -1.10850 0.00001 0.00000 -0.00131 -0.00131 -1.10981 D46 1.13100 0.00001 0.00000 -0.00125 -0.00125 1.12974 D47 3.12828 0.00002 0.00000 -0.00083 -0.00083 3.12745 D48 2.73657 0.00000 0.00000 -0.00430 -0.00430 2.73228 D49 -1.54667 0.00000 0.00000 -0.00436 -0.00436 -1.55103 D50 0.56119 -0.00001 0.00000 -0.00402 -0.00402 0.55717 D51 0.97109 -0.00001 0.00000 -0.00450 -0.00450 0.96658 D52 2.97103 -0.00001 0.00000 -0.00456 -0.00456 2.96647 D53 -1.20430 -0.00002 0.00000 -0.00423 -0.00423 -1.20853 D54 0.57223 -0.00001 0.00000 -0.00484 -0.00485 0.56739 D55 2.57217 -0.00001 0.00000 -0.00490 -0.00490 2.56727 D56 -1.60315 -0.00001 0.00000 -0.00457 -0.00457 -1.60772 D57 -0.82113 -0.00001 0.00000 -0.00448 -0.00448 -0.82561 D58 1.17882 0.00000 0.00000 -0.00454 -0.00454 1.17427 D59 -2.99651 -0.00001 0.00000 -0.00421 -0.00421 -3.00072 D60 1.27435 -0.00003 0.00000 0.00007 0.00007 1.27442 D61 -2.45334 0.00002 0.00000 0.00414 0.00414 -2.44920 D62 -0.00587 -0.00001 0.00000 0.00203 0.00203 -0.00385 D63 1.76847 0.00001 0.00000 0.00401 0.00401 1.77248 D64 -1.92088 -0.00004 0.00000 0.00001 0.00001 -1.92087 D65 -1.77865 0.00003 0.00000 0.00445 0.00445 -1.77419 D66 -0.00431 0.00004 0.00000 0.00644 0.00644 0.00213 D67 2.58954 0.00000 0.00000 0.00243 0.00243 2.59197 D68 1.91395 0.00000 0.00000 0.00065 0.00066 1.91461 D69 -2.59489 0.00001 0.00000 0.00264 0.00264 -2.59225 D70 -0.00105 -0.00003 0.00000 -0.00137 -0.00137 -0.00242 D71 2.16119 0.00003 0.00000 -0.00090 -0.00090 2.16029 D72 -2.47034 0.00001 0.00000 -0.00295 -0.00295 -2.47329 D73 0.18710 0.00004 0.00000 0.00035 0.00035 0.18746 D74 -0.42031 0.00000 0.00000 -0.00268 -0.00268 -0.42299 D75 0.35409 -0.00001 0.00000 -0.00459 -0.00459 0.34949 D76 -2.15788 0.00000 0.00000 0.00023 0.00023 -2.15766 D77 -0.18540 0.00001 0.00000 0.00173 0.00172 -0.18367 D78 2.47458 0.00000 0.00000 -0.00162 -0.00162 2.47296 D79 -0.01459 0.00001 0.00000 0.00581 0.00581 -0.00878 D80 2.15161 0.00002 0.00000 0.00648 0.00648 2.15809 D81 -2.11320 0.00001 0.00000 0.00642 0.00642 -2.10679 D82 -2.18276 0.00001 0.00000 0.00625 0.00625 -2.17650 D83 -0.01656 0.00001 0.00000 0.00692 0.00692 -0.00964 D84 2.00181 0.00001 0.00000 0.00686 0.00686 2.00867 D85 2.08156 0.00001 0.00000 0.00633 0.00633 2.08789 D86 -2.03542 0.00001 0.00000 0.00700 0.00699 -2.02843 D87 -0.01705 0.00001 0.00000 0.00694 0.00693 -0.01012 D88 0.61130 0.00000 0.00000 0.00404 0.00403 0.61533 D89 -1.58147 0.00000 0.00000 0.00360 0.00359 -1.57787 D90 2.64165 0.00001 0.00000 0.00381 0.00381 2.64546 D91 -0.30029 -0.00004 0.00000 0.00074 0.00074 -0.29955 D92 1.78411 0.00001 0.00000 0.00106 0.00106 1.78517 D93 -2.37509 -0.00001 0.00000 0.00071 0.00071 -2.37438 D94 0.29956 0.00002 0.00000 -0.00145 -0.00145 0.29811 D95 -1.78474 -0.00004 0.00000 -0.00190 -0.00190 -1.78663 D96 2.37451 -0.00001 0.00000 -0.00186 -0.00186 2.37265 Item Value Threshold Converged? Maximum Force 0.000176 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.011680 0.001800 NO RMS Displacement 0.002247 0.001200 NO Predicted change in Energy=-1.328156D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.777984 0.706146 1.531019 2 6 0 -1.107149 1.366805 0.361776 3 6 0 -1.102424 -1.366011 0.360824 4 6 0 -0.774715 -0.705292 1.530556 5 6 0 0.714911 0.693550 -0.875189 6 1 0 0.383823 1.350520 -1.667765 7 6 0 0.712949 -0.689858 -0.877893 8 1 0 0.381412 -1.341885 -1.674420 9 1 0 -0.963656 -2.444717 0.307152 10 1 0 -0.971818 2.446021 0.309237 11 6 0 -2.118283 -0.779772 -0.597565 12 1 0 -1.957343 -1.175752 -1.609254 13 1 0 -3.113188 -1.138572 -0.299863 14 6 0 -2.116207 0.777849 -0.602127 15 1 0 -1.944460 1.167640 -1.614539 16 1 0 -3.113060 1.141116 -0.316627 17 1 0 -0.302215 -1.244136 2.347942 18 1 0 -0.308821 1.246566 2.349301 19 8 0 1.781708 1.143091 -0.101094 20 8 0 1.780772 -1.145155 -0.107824 21 6 0 2.579903 -0.002256 0.162116 22 1 0 3.467597 -0.000741 -0.495081 23 1 0 2.880175 -0.005206 1.213692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382732 0.000000 3 C 2.401760 2.732820 0.000000 4 C 1.411442 2.402112 1.382828 0.000000 5 C 2.831737 2.302880 3.012014 3.156478 0.000000 6 H 3.463702 2.518392 3.701843 3.974648 1.081390 7 C 3.158253 3.013204 2.299387 2.830902 1.383412 8 H 3.976615 3.701204 2.518844 3.466086 2.212010 9 H 3.385301 3.814613 1.088919 2.134951 3.750232 10 H 2.134827 1.088936 3.814617 3.385446 2.705379 11 C 2.921511 2.559398 1.514647 2.517861 3.205424 12 H 3.846263 3.327519 2.155990 3.387971 3.342766 13 H 3.494037 3.277022 2.128710 3.001104 4.282759 14 C 2.519185 1.514654 2.559524 2.923635 2.845505 15 H 3.386470 2.155593 3.321215 3.842890 2.800653 16 H 3.009248 2.129518 3.284400 3.505591 3.894313 17 H 2.167330 3.377837 2.145652 1.087073 3.895863 18 H 1.087085 2.145237 3.377780 2.167291 3.428001 19 O 3.067041 2.934245 3.850608 3.551634 1.392611 20 O 3.558140 3.856236 2.929374 3.067292 2.259590 21 C 3.694745 3.938089 3.931774 3.690576 2.244626 22 H 4.757071 4.851050 4.845784 4.753609 2.864228 23 H 3.740167 4.301968 4.294214 3.734802 3.088698 6 7 8 9 10 6 H 0.000000 7 C 2.212547 0.000000 8 H 2.692414 1.081439 0.000000 9 H 4.485512 2.700901 2.636679 0.000000 10 H 2.635606 3.752526 4.484903 4.890745 0.000000 11 C 3.456009 2.846496 2.779219 2.218946 3.541527 12 H 3.444783 2.810950 2.345554 2.504057 4.215341 13 H 4.505089 3.895483 3.760715 2.587465 4.219689 14 C 2.777352 3.199114 3.446909 3.541199 2.218785 15 H 2.336061 3.324871 3.422131 4.207612 2.506233 16 H 3.754679 4.278531 4.496691 4.226966 2.584454 17 H 4.829988 3.426921 4.081213 2.458398 4.268717 18 H 4.077669 3.899811 4.833925 4.269046 2.457666 19 O 2.109874 2.259505 3.257497 4.536084 3.073744 20 O 3.257802 1.393036 2.109771 3.064792 4.543923 21 C 3.162473 2.244980 3.162409 4.306212 4.316298 22 H 3.565215 2.865225 3.565675 5.123728 5.132443 23 H 4.046303 3.088745 4.046198 4.641989 4.654504 11 12 13 14 15 11 C 0.000000 12 H 1.098278 0.000000 13 H 1.098728 1.746959 0.000000 14 C 1.557629 2.203655 2.181285 0.000000 15 H 2.203829 2.343433 2.900503 1.098368 0.000000 16 H 2.181357 2.893863 2.279750 1.098722 1.746684 17 H 3.491382 4.289933 3.863105 4.010223 4.920862 18 H 4.008019 4.924978 4.535574 3.492459 4.288773 19 O 4.376507 4.651030 5.404212 3.946920 4.021871 20 O 3.946641 4.028490 4.897731 4.373639 4.636439 21 C 4.822302 5.010135 5.823739 4.821419 4.999503 22 H 5.640872 5.661449 6.681280 5.638840 5.648775 23 H 5.372633 5.721957 6.284567 5.373473 5.714155 16 17 18 19 20 16 H 0.000000 17 H 4.548649 0.000000 18 H 3.870666 2.490710 0.000000 19 O 4.899512 4.004918 3.222647 0.000000 20 O 5.405574 3.221711 4.015494 2.288256 0.000000 21 C 5.826348 3.824488 3.832501 1.420639 1.420456 22 H 6.681372 4.882652 4.889541 2.075042 2.074856 23 H 6.290851 3.598483 3.609188 2.062494 2.062662 21 22 23 21 C 0.000000 22 H 1.104495 0.000000 23 H 1.093611 1.806928 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.814682 0.709146 1.465251 2 6 0 -1.105800 1.366924 0.284350 3 6 0 -1.099455 -1.365883 0.289832 4 6 0 -0.810577 -0.702287 1.468138 5 6 0 0.756148 0.692052 -0.890792 6 1 0 0.450785 1.346997 -1.695283 7 6 0 0.755080 -0.691360 -0.890380 8 1 0 0.450162 -1.345417 -1.695827 9 1 0 -0.958377 -2.444617 0.243207 10 1 0 -0.969451 2.446106 0.233787 11 6 0 -2.083754 -0.782496 -0.702625 12 1 0 -1.889570 -1.180672 -1.707594 13 1 0 -3.087659 -1.141271 -0.436807 14 6 0 -2.082437 0.775112 -0.710694 15 1 0 -1.877886 1.162709 -1.717839 16 1 0 -3.088309 1.138373 -0.458797 17 1 0 -0.364760 -1.238957 2.301780 18 1 0 -0.372856 1.251736 2.297200 19 8 0 1.796785 1.144055 -0.083244 20 8 0 1.797402 -1.144200 -0.084744 21 6 0 2.586608 -0.000165 0.208570 22 1 0 3.495327 0.000437 -0.419235 23 1 0 2.852315 -0.000523 1.269411 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533044 0.9992268 0.9275853 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 649.1580026980 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= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\Zinan_Wang_EX2_TS_ENDO_OPT_B3LYP_chris.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000143 0.000032 -0.000096 Ang= 0.02 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) = -500.490585863 A.U. after 8 cycles NFock= 8 Conv=0.78D-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 -0.000021397 0.000005743 -0.000000593 2 6 -0.000009462 -0.000017743 -0.000006765 3 6 -0.000002873 -0.000001036 0.000012206 4 6 -0.000004182 0.000008185 -0.000009699 5 6 -0.000059551 -0.000014534 0.000012022 6 1 0.000013369 -0.000008038 0.000008970 7 6 0.000085915 0.000030963 -0.000017459 8 1 -0.000027418 0.000001455 0.000015312 9 1 0.000003079 -0.000000111 -0.000004112 10 1 0.000003967 -0.000002667 -0.000009241 11 6 0.000003903 -0.000003421 -0.000005861 12 1 0.000012782 0.000001585 0.000000176 13 1 -0.000002969 -0.000006527 -0.000013995 14 6 0.000018737 0.000019104 0.000007623 15 1 -0.000012031 0.000010480 0.000005058 16 1 0.000003581 -0.000002850 0.000010140 17 1 -0.000003253 -0.000000959 0.000000572 18 1 -0.000003870 0.000000277 0.000001696 19 8 0.000015609 -0.000018503 -0.000014963 20 8 -0.000025274 -0.000014077 0.000030700 21 6 0.000003301 0.000010094 -0.000007790 22 1 0.000008470 0.000010989 -0.000003339 23 1 -0.000000433 -0.000008409 -0.000010658 ------------------------------------------------------------------- Cartesian Forces: Max 0.000085915 RMS 0.000017070 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000023088 RMS 0.000006338 Search for a saddle point. Step number 10 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 5 6 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02776 0.00002 0.00221 0.00371 0.00444 Eigenvalues --- 0.00762 0.01042 0.01190 0.01219 0.01243 Eigenvalues --- 0.01561 0.01693 0.01913 0.02055 0.02808 Eigenvalues --- 0.03017 0.03270 0.03465 0.03521 0.03834 Eigenvalues --- 0.04003 0.05169 0.05516 0.05979 0.06249 Eigenvalues --- 0.06451 0.06903 0.07492 0.07921 0.08378 Eigenvalues --- 0.09078 0.09605 0.09978 0.10951 0.11550 Eigenvalues --- 0.11655 0.12025 0.13463 0.15945 0.18131 Eigenvalues --- 0.22113 0.23151 0.24452 0.25781 0.26662 Eigenvalues --- 0.27465 0.28857 0.29278 0.29874 0.30270 Eigenvalues --- 0.31584 0.32720 0.33005 0.33663 0.34705 Eigenvalues --- 0.35129 0.35164 0.35970 0.36054 0.37407 Eigenvalues --- 0.42364 0.45229 0.47300 Eigenvectors required to have negative eigenvalues: R9 R4 D69 D67 D78 1 0.49831 0.47381 -0.22103 0.20322 0.19548 R5 D72 D63 R10 D65 1 0.18268 -0.17743 -0.17624 0.16195 0.14989 RFO step: Lambda0=4.774602732D-09 Lambda=-1.49702234D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04396143 RMS(Int)= 0.00165545 Iteration 2 RMS(Cart)= 0.00187915 RMS(Int)= 0.00056371 Iteration 3 RMS(Cart)= 0.00000246 RMS(Int)= 0.00056371 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00056371 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61298 -0.00001 0.00000 0.00159 0.00160 2.61458 R2 2.66724 0.00000 0.00000 0.00027 0.00064 2.66788 R3 2.05429 0.00000 0.00000 -0.00010 -0.00010 2.05419 R4 4.35181 0.00001 0.00000 -0.04141 -0.04164 4.31018 R5 4.75907 0.00000 0.00000 0.02216 0.02185 4.78092 R6 2.05779 0.00000 0.00000 -0.00026 -0.00026 2.05753 R7 2.86228 -0.00002 0.00000 -0.00022 -0.00123 2.86105 R8 2.61317 -0.00001 0.00000 -0.00142 -0.00107 2.61209 R9 4.34521 0.00001 0.00000 0.04472 0.04471 4.38992 R10 4.75992 -0.00001 0.00000 -0.01632 -0.01632 4.74360 R11 2.05776 0.00000 0.00000 0.00024 0.00024 2.05800 R12 2.86227 0.00000 0.00000 -0.00059 -0.00033 2.86193 R13 2.05427 0.00000 0.00000 0.00021 0.00021 2.05448 R14 2.04353 -0.00001 0.00000 0.00039 0.00036 2.04389 R15 2.61427 -0.00002 0.00000 -0.00093 -0.00131 2.61296 R16 2.63165 0.00000 0.00000 0.00772 0.00759 2.63924 R17 4.41451 -0.00001 0.00000 0.12538 0.12586 4.54037 R18 2.04362 0.00000 0.00000 -0.00057 -0.00046 2.04316 R19 2.63246 0.00000 0.00000 -0.00721 -0.00722 2.62524 R20 2.07544 0.00000 0.00000 0.00104 0.00104 2.07648 R21 2.07629 0.00000 0.00000 -0.00010 -0.00010 2.07619 R22 2.94349 0.00001 0.00000 0.00054 0.00033 2.94382 R23 2.07562 -0.00001 0.00000 -0.00063 0.00008 2.07570 R24 2.07628 0.00000 0.00000 -0.00002 -0.00002 2.07626 R25 2.68462 -0.00001 0.00000 -0.00383 -0.00370 2.68092 R26 2.68427 0.00000 0.00000 0.00561 0.00581 2.69008 R27 2.08719 0.00001 0.00000 -0.00085 -0.00085 2.08634 R28 2.06663 -0.00001 0.00000 0.00079 0.00079 2.06741 A1 2.06925 0.00000 0.00000 -0.00468 -0.00550 2.06375 A2 2.09639 0.00000 0.00000 0.00408 0.00451 2.10090 A3 2.09021 0.00000 0.00000 0.00083 0.00122 2.09143 A4 1.69730 0.00001 0.00000 0.01397 0.01450 1.71180 A5 2.13819 0.00000 0.00000 0.01449 0.01437 2.15256 A6 2.07686 0.00000 0.00000 0.00023 0.00016 2.07703 A7 2.10707 0.00000 0.00000 -0.01311 -0.01316 2.09391 A8 1.73706 0.00000 0.00000 -0.00763 -0.00745 1.72961 A9 1.64245 0.00000 0.00000 0.02034 0.01955 1.66201 A10 1.46455 0.00000 0.00000 0.00763 0.00823 1.47277 A11 1.44954 0.00000 0.00000 0.00568 0.00498 1.45452 A12 2.02356 0.00000 0.00000 0.00166 0.00146 2.02502 A13 1.69925 0.00001 0.00000 -0.01291 -0.01238 1.68687 A14 2.14041 0.00001 0.00000 -0.01373 -0.01383 2.12658 A15 2.07695 0.00000 0.00000 -0.00044 -0.00048 2.07647 A16 2.10511 0.00000 0.00000 0.01306 0.01250 2.11762 A17 1.73568 0.00000 0.00000 0.00717 0.00726 1.74293 A18 1.64569 0.00000 0.00000 -0.01965 -0.02039 1.62531 A19 1.46519 0.00000 0.00000 -0.00691 -0.00681 1.45838 A20 1.45063 0.00000 0.00000 -0.00590 -0.00596 1.44468 A21 2.02383 0.00000 0.00000 -0.00186 -0.00154 2.02229 A22 2.06864 0.00000 0.00000 0.00443 0.00395 2.07258 A23 2.09029 0.00000 0.00000 -0.00072 -0.00045 2.08984 A24 2.09695 0.00000 0.00000 -0.00393 -0.00374 2.09321 A25 1.86741 0.00000 0.00000 0.01491 0.01431 1.88172 A26 1.78560 0.00002 0.00000 -0.00868 -0.00806 1.77753 A27 2.22138 0.00001 0.00000 -0.00828 -0.00950 2.21188 A28 2.03290 -0.00001 0.00000 -0.01032 -0.00976 2.02313 A29 1.90178 -0.00001 0.00000 -0.00363 -0.00391 1.89788 A30 0.91736 0.00000 0.00000 -0.01306 -0.01340 0.90396 A31 1.81408 0.00000 0.00000 0.00714 0.00417 1.81824 A32 1.86934 0.00000 0.00000 -0.01480 -0.01593 1.85341 A33 1.78368 0.00000 0.00000 0.01233 0.01323 1.79691 A34 2.22031 0.00000 0.00000 0.00558 0.00544 2.22575 A35 1.90146 0.00001 0.00000 0.00594 0.00585 1.90731 A36 2.03208 0.00000 0.00000 0.00801 0.00756 2.03964 A37 1.92307 0.00000 0.00000 -0.00409 -0.00369 1.91938 A38 1.88544 0.00000 0.00000 0.00665 0.00762 1.89306 A39 1.96926 0.00000 0.00000 -0.00073 -0.00298 1.96628 A40 1.83852 0.00000 0.00000 -0.00363 -0.00401 1.83451 A41 1.93655 0.00000 0.00000 0.00148 0.00226 1.93881 A42 1.90557 0.00000 0.00000 0.00035 0.00096 1.90653 A43 1.96911 0.00000 0.00000 0.00108 -0.00089 1.96821 A44 1.92242 0.00000 0.00000 0.00386 0.00318 1.92559 A45 1.88652 0.00000 0.00000 -0.00718 -0.00634 1.88018 A46 1.93669 0.00000 0.00000 -0.00087 0.00096 1.93765 A47 1.90568 0.00000 0.00000 -0.00044 -0.00002 1.90565 A48 1.83801 0.00000 0.00000 0.00348 0.00313 1.84114 A49 1.77688 0.00000 0.00000 -0.04802 -0.04917 1.72771 A50 1.84745 0.00001 0.00000 0.00720 0.00649 1.85395 A51 1.84765 -0.00001 0.00000 0.00097 0.00056 1.84821 A52 1.87274 0.00000 0.00000 0.00213 0.00192 1.87466 A53 1.91795 0.00000 0.00000 -0.00287 -0.00277 1.91518 A54 1.91198 0.00001 0.00000 0.00658 0.00659 1.91856 A55 1.91791 0.00001 0.00000 -0.00027 -0.00019 1.91772 A56 1.91244 -0.00001 0.00000 -0.00453 -0.00450 1.90793 A57 1.92995 0.00000 0.00000 -0.00094 -0.00095 1.92900 D1 -1.15156 0.00001 0.00000 -0.01014 -0.00992 -1.16147 D2 -1.20487 0.00000 0.00000 0.01117 0.01179 -1.19308 D3 -2.98665 0.00000 0.00000 -0.00972 -0.01003 -2.99667 D4 0.57948 0.00001 0.00000 0.01971 0.01903 0.59851 D5 1.74045 0.00000 0.00000 -0.00900 -0.00871 1.73174 D6 1.68713 0.00000 0.00000 0.01231 0.01300 1.70013 D7 -0.09464 0.00000 0.00000 -0.00859 -0.00882 -0.10346 D8 -2.81170 0.00000 0.00000 0.02085 0.02024 -2.79146 D9 -0.00126 0.00000 0.00000 0.01636 0.01657 0.01531 D10 2.89186 0.00000 0.00000 0.01479 0.01495 2.90680 D11 -2.89417 0.00000 0.00000 0.01475 0.01488 -2.87929 D12 -0.00105 0.00000 0.00000 0.01318 0.01326 0.01220 D13 0.99988 -0.00001 0.00000 -0.04873 -0.04891 0.95097 D14 -0.99830 0.00000 0.00000 -0.04657 -0.04640 -1.04469 D15 3.11381 0.00000 0.00000 -0.04658 -0.04669 3.06712 D16 1.11564 0.00000 0.00000 -0.04442 -0.04418 1.07146 D17 -1.12423 -0.00001 0.00000 -0.04156 -0.04207 -1.16630 D18 -3.12240 -0.00001 0.00000 -0.03940 -0.03956 3.12122 D19 2.43049 0.00001 0.00000 0.02361 0.02251 2.45300 D20 -1.74659 0.00001 0.00000 0.03275 0.03228 -1.71432 D21 0.29791 0.00000 0.00000 0.03195 0.03135 0.32927 D22 -0.54358 -0.00001 0.00000 -0.09215 -0.09196 -0.63554 D23 -2.71827 -0.00001 0.00000 -0.09475 -0.09499 -2.81326 D24 1.56538 -0.00001 0.00000 -0.09695 -0.09686 1.46852 D25 1.21819 0.00000 0.00000 -0.06555 -0.06557 1.15262 D26 -0.95650 0.00000 0.00000 -0.06815 -0.06860 -1.02510 D27 -2.95603 0.00000 0.00000 -0.07035 -0.07047 -3.02650 D28 1.61846 0.00000 0.00000 -0.07460 -0.07514 1.54332 D29 -0.55623 0.00000 0.00000 -0.07720 -0.07817 -0.63440 D30 -2.55575 0.00000 0.00000 -0.07940 -0.08004 -2.63580 D31 3.01022 0.00000 0.00000 -0.06337 -0.06357 2.94665 D32 0.83553 -0.00001 0.00000 -0.06597 -0.06660 0.76893 D33 -1.16400 0.00000 0.00000 -0.06817 -0.06847 -1.23247 D34 1.15342 0.00000 0.00000 -0.01052 -0.01087 1.14255 D35 -1.73872 0.00000 0.00000 -0.00942 -0.00973 -1.74845 D36 1.20380 0.00000 0.00000 0.00951 0.00934 1.21314 D37 -1.68834 0.00000 0.00000 0.01062 0.01048 -1.67786 D38 2.98809 0.00000 0.00000 -0.01007 -0.00999 2.97810 D39 0.09595 0.00000 0.00000 -0.00897 -0.00885 0.08711 D40 -0.58221 0.00000 0.00000 0.01778 0.01836 -0.56385 D41 2.80883 0.00000 0.00000 0.01888 0.01950 2.82833 D42 -0.99332 0.00000 0.00000 -0.04875 -0.04866 -1.04198 D43 1.00439 0.00001 0.00000 -0.04235 -0.04254 0.96184 D44 -3.10752 0.00000 0.00000 -0.04658 -0.04657 3.12909 D45 -1.10981 0.00001 0.00000 -0.04018 -0.04046 -1.15027 D46 1.12974 0.00000 0.00000 -0.04145 -0.04157 1.08817 D47 3.12745 0.00001 0.00000 -0.03505 -0.03546 3.09199 D48 2.73228 0.00000 0.00000 -0.09211 -0.09259 2.63968 D49 -1.55103 0.00000 0.00000 -0.09491 -0.09511 -1.64613 D50 0.55717 0.00000 0.00000 -0.09038 -0.09056 0.46660 D51 0.96658 0.00000 0.00000 -0.06728 -0.06751 0.89908 D52 2.96647 -0.00001 0.00000 -0.07008 -0.07002 2.89645 D53 -1.20853 -0.00001 0.00000 -0.06555 -0.06548 -1.27400 D54 0.56739 0.00000 0.00000 -0.07536 -0.07542 0.49197 D55 2.56727 -0.00001 0.00000 -0.07816 -0.07793 2.48934 D56 -1.60772 0.00000 0.00000 -0.07363 -0.07339 -1.68111 D57 -0.82561 0.00000 0.00000 -0.06488 -0.06496 -0.89057 D58 1.17427 0.00000 0.00000 -0.06768 -0.06747 1.10680 D59 -3.00072 0.00000 0.00000 -0.06315 -0.06293 -3.06365 D60 1.27442 0.00000 0.00000 0.09916 0.09903 1.37345 D61 -2.44920 -0.00001 0.00000 0.05122 0.05156 -2.39764 D62 -0.00385 0.00000 0.00000 0.05665 0.05681 0.05296 D63 1.77248 -0.00002 0.00000 0.00622 0.00582 1.77830 D64 -1.92087 0.00000 0.00000 0.04685 0.04663 -1.87424 D65 -1.77419 0.00000 0.00000 0.00539 0.00637 -1.76782 D66 0.00213 -0.00002 0.00000 -0.04504 -0.04462 -0.04248 D67 2.59197 0.00000 0.00000 -0.00441 -0.00380 2.58816 D68 1.91461 0.00002 0.00000 0.05215 0.05256 1.96716 D69 -2.59225 0.00000 0.00000 0.00172 0.00157 -2.59068 D70 -0.00242 0.00001 0.00000 0.04235 0.04238 0.03996 D71 2.16029 0.00000 0.00000 -0.04287 -0.04331 2.11698 D72 -2.47329 0.00000 0.00000 -0.01355 -0.01341 -2.48670 D73 0.18746 0.00000 0.00000 -0.05419 -0.05415 0.13330 D74 -0.42299 0.00000 0.00000 -0.04273 -0.04175 -0.46474 D75 0.34949 0.00000 0.00000 -0.11841 -0.11735 0.23215 D76 -2.15766 -0.00002 0.00000 -0.00303 -0.00244 -2.16009 D77 -0.18367 -0.00001 0.00000 -0.01167 -0.01190 -0.19558 D78 2.47296 0.00000 0.00000 0.02324 0.02332 2.49628 D79 -0.00878 0.00000 0.00000 0.11770 0.11756 0.10878 D80 2.15809 0.00001 0.00000 0.12292 0.12181 2.27990 D81 -2.10679 0.00001 0.00000 0.12638 0.12615 -1.98063 D82 -2.17650 0.00000 0.00000 0.12251 0.12291 -2.05360 D83 -0.00964 0.00001 0.00000 0.12773 0.12716 0.11752 D84 2.00867 0.00001 0.00000 0.13119 0.13150 2.14017 D85 2.08789 0.00000 0.00000 0.12587 0.12591 2.21380 D86 -2.02843 0.00001 0.00000 0.13109 0.13017 -1.89826 D87 -0.01012 0.00001 0.00000 0.13455 0.13451 0.12439 D88 0.61533 0.00001 0.00000 0.06438 0.06312 0.67845 D89 -1.57787 0.00000 0.00000 0.06079 0.06124 -1.51663 D90 2.64546 0.00000 0.00000 0.05975 0.05894 2.70440 D91 -0.29955 -0.00001 0.00000 0.04688 0.04682 -0.25272 D92 1.78517 0.00000 0.00000 0.04620 0.04617 1.83134 D93 -2.37438 0.00000 0.00000 0.04743 0.04746 -2.32692 D94 0.29811 0.00001 0.00000 -0.02222 -0.02210 0.27602 D95 -1.78663 0.00001 0.00000 -0.01987 -0.01979 -1.80643 D96 2.37265 0.00001 0.00000 -0.01561 -0.01561 2.35704 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.223204 0.001800 NO RMS Displacement 0.044071 0.001200 NO Predicted change in Energy=-1.032445D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.751103 0.698869 1.527654 2 6 0 -1.073955 1.360163 0.356011 3 6 0 -1.131268 -1.370685 0.364275 4 6 0 -0.790961 -0.712344 1.531074 5 6 0 0.697692 0.666775 -0.902061 6 1 0 0.364271 1.285640 -1.724040 7 6 0 0.726873 -0.715173 -0.866233 8 1 0 0.390902 -1.401058 -1.631524 9 1 0 -1.014996 -2.452418 0.315764 10 1 0 -0.916883 2.435923 0.296468 11 6 0 -2.103929 -0.765561 -0.626368 12 1 0 -1.874567 -1.118954 -1.641222 13 1 0 -3.108676 -1.152963 -0.408454 14 6 0 -2.130060 0.790907 -0.567459 15 1 0 -2.032794 1.224871 -1.571811 16 1 0 -3.110627 1.121865 -0.198513 17 1 0 -0.338345 -1.262654 2.352215 18 1 0 -0.258531 1.227866 2.339551 19 8 0 1.779928 1.157608 -0.168297 20 8 0 1.788531 -1.131150 -0.072652 21 6 0 2.574211 0.031266 0.168051 22 1 0 3.478696 0.010649 -0.464718 23 1 0 2.847518 0.070508 1.226662 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383578 0.000000 3 C 2.404378 2.731462 0.000000 4 C 1.411781 2.399197 1.382259 0.000000 5 C 2.829055 2.280847 3.016612 3.168312 0.000000 6 H 3.487388 2.529953 3.695100 3.990272 1.081578 7 C 3.148750 3.007305 2.323045 2.837413 1.382720 8 H 3.961601 3.704112 2.510207 3.445745 2.214084 9 H 3.386580 3.813249 1.089044 2.134251 3.761085 10 H 2.135570 1.088796 3.813244 3.384036 2.678284 11 C 2.935048 2.558245 1.514470 2.526118 3.158587 12 H 3.822097 3.282673 2.153574 3.376832 3.217406 13 H 3.568746 3.322695 2.134165 3.054131 4.247768 14 C 2.509879 1.514005 2.556990 2.908057 2.850184 15 H 3.395010 2.157354 3.361264 3.863010 2.866285 16 H 2.953969 2.124221 3.232244 3.425879 3.899407 17 H 2.167451 3.377146 2.142966 1.087186 3.922547 18 H 1.087033 2.148685 3.378735 2.168302 3.425965 19 O 3.081041 2.908707 3.892424 3.604727 1.396625 20 O 3.515635 3.818928 2.962011 3.066124 2.260616 21 C 3.654029 3.887211 3.966679 3.706099 2.251740 22 H 4.725928 4.818860 4.883347 4.768215 2.890632 23 H 3.665448 4.218909 4.318737 3.734174 3.083626 6 7 8 9 10 6 H 0.000000 7 C 2.206935 0.000000 8 H 2.688422 1.081196 0.000000 9 H 4.476187 2.729331 2.621801 0.000000 10 H 2.654611 3.739414 4.488862 4.889364 0.000000 11 C 3.391802 2.841393 2.763761 2.217853 3.536977 12 H 3.286537 2.744291 2.282986 2.519281 4.160403 13 H 4.442850 3.887501 3.715441 2.568379 4.263916 14 C 2.793587 3.243395 3.506022 3.541554 2.219065 15 H 2.402663 3.446356 3.573985 4.256913 2.490456 16 H 3.798549 4.306619 4.547457 4.175122 2.604663 17 H 4.858325 3.434070 4.052300 2.453677 4.270863 18 H 4.111446 3.876013 4.806500 4.267604 2.463131 19 O 2.107323 2.259059 3.258404 4.591100 3.020412 20 O 3.255222 1.389218 2.110995 3.123520 4.492162 21 C 3.168169 2.244899 3.171255 4.367254 4.241061 22 H 3.593206 2.874119 3.590101 5.183543 5.077644 23 H 4.043476 3.081337 4.045948 4.702542 4.542154 11 12 13 14 15 11 C 0.000000 12 H 1.098827 0.000000 13 H 1.098674 1.744678 0.000000 14 C 1.557801 2.205858 2.182109 0.000000 15 H 2.204709 2.350185 2.857449 1.098412 0.000000 16 H 2.181485 2.937775 2.284495 1.098711 1.748794 17 H 3.498049 4.281141 3.912552 3.993977 4.945394 18 H 4.021930 4.895476 4.619871 3.484862 4.294970 19 O 4.358067 4.550557 5.412473 3.947380 4.063401 20 O 3.948607 3.984826 4.908755 4.392549 4.732952 21 C 4.811551 4.938430 5.833521 4.821638 5.067179 22 H 5.638646 5.596211 6.689591 5.663700 5.751218 23 H 5.352528 5.651341 6.296565 5.339863 5.742948 16 17 18 19 20 16 H 0.000000 17 H 4.458440 0.000000 18 H 3.819353 2.491830 0.000000 19 O 4.890779 4.086285 3.232577 0.000000 20 O 5.393854 3.228138 3.946409 2.290771 0.000000 21 C 5.800100 3.863649 3.764531 1.418682 1.423531 22 H 6.687663 4.911844 4.828292 2.071036 2.077036 23 H 6.215784 3.632343 3.496505 2.065779 2.062438 21 22 23 21 C 0.000000 22 H 1.104044 0.000000 23 H 1.094027 1.806304 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.785760 0.655809 1.488098 2 6 0 -1.062850 1.357078 0.328040 3 6 0 -1.141130 -1.372032 0.246082 4 6 0 -0.836417 -0.754390 1.444543 5 6 0 0.745957 0.688966 -0.890199 6 1 0 0.445884 1.336720 -1.702715 7 6 0 0.763397 -0.693622 -0.898065 8 1 0 0.448915 -1.351692 -1.696207 9 1 0 -1.031458 -2.452626 0.166662 10 1 0 -0.895655 2.432787 0.308720 11 6 0 -2.074310 -0.727050 -0.757308 12 1 0 -1.812656 -1.049733 -1.774575 13 1 0 -3.088907 -1.112481 -0.586658 14 6 0 -2.090656 0.826901 -0.649066 15 1 0 -1.955405 1.291953 -1.634937 16 1 0 -3.080864 1.154384 -0.303509 17 1 0 -0.416673 -1.334636 2.262531 18 1 0 -0.317578 1.154223 2.333101 19 8 0 1.805848 1.146613 -0.104225 20 8 0 1.793773 -1.144022 -0.082350 21 6 0 2.579449 0.003210 0.222628 22 1 0 3.505105 -0.004991 -0.379042 23 1 0 2.816251 0.006143 1.290715 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9514699 0.9994789 0.9283726 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 649.1415934650 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= 1.10D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\Zinan_Wang_EX2_TS_ENDO_OPT_B3LYP_chris.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999885 -0.014687 0.000002 0.003884 Ang= -1.74 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) = -500.490452592 A.U. after 12 cycles NFock= 12 Conv=0.61D-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 0.000130278 -0.000482971 -0.000294745 2 6 0.000296114 0.000541275 0.000354304 3 6 -0.000128985 -0.000143541 0.000121460 4 6 -0.000056815 0.000097666 0.000115675 5 6 0.002650851 0.000163092 0.000050979 6 1 -0.000543015 0.000181718 0.000142918 7 6 -0.001822649 -0.000751551 0.000251420 8 1 0.000646333 -0.000046050 0.000131497 9 1 -0.000008796 0.000017873 0.000030687 10 1 0.000079546 0.000047392 0.000012718 11 6 -0.000057563 0.000324549 0.000030876 12 1 -0.000115024 0.000048970 -0.000099405 13 1 -0.000026967 0.000157266 0.000214541 14 6 -0.000074602 -0.000365251 -0.000732675 15 1 0.000011422 -0.000458165 0.000207289 16 1 -0.000120875 -0.000062860 -0.000084254 17 1 -0.000032217 0.000000038 0.000015717 18 1 0.000011658 0.000001201 -0.000020506 19 8 -0.001361608 0.000647449 0.000650032 20 8 0.000356010 0.000937092 -0.000556714 21 6 0.000062095 -0.000767089 -0.000523151 22 1 0.000203221 -0.000337904 0.000069991 23 1 -0.000098411 0.000249803 -0.000088655 ------------------------------------------------------------------- Cartesian Forces: Max 0.002650851 RMS 0.000524791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000557577 RMS 0.000163087 Search for a saddle point. Step number 11 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 7 8 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02774 0.00047 0.00215 0.00372 0.00452 Eigenvalues --- 0.00764 0.01043 0.01190 0.01219 0.01243 Eigenvalues --- 0.01561 0.01693 0.01912 0.02056 0.02809 Eigenvalues --- 0.03024 0.03269 0.03465 0.03515 0.03833 Eigenvalues --- 0.04002 0.05160 0.05516 0.05975 0.06239 Eigenvalues --- 0.06451 0.06909 0.07496 0.07920 0.08382 Eigenvalues --- 0.09074 0.09618 0.09987 0.10957 0.11550 Eigenvalues --- 0.11647 0.12025 0.13451 0.15920 0.18125 Eigenvalues --- 0.22114 0.23203 0.24435 0.25830 0.26634 Eigenvalues --- 0.27436 0.28872 0.29372 0.29874 0.30267 Eigenvalues --- 0.31581 0.32721 0.32949 0.33670 0.34715 Eigenvalues --- 0.35130 0.35164 0.35970 0.36054 0.37440 Eigenvalues --- 0.42388 0.45219 0.47296 Eigenvectors required to have negative eigenvalues: R9 R4 D69 D67 D78 1 -0.49618 -0.47596 0.22141 -0.20212 -0.19576 R5 D72 D63 R10 D65 1 -0.18347 0.17798 0.17772 -0.16243 -0.14635 RFO step: Lambda0=1.962481108D-08 Lambda=-2.20895212D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02880661 RMS(Int)= 0.00071625 Iteration 2 RMS(Cart)= 0.00083008 RMS(Int)= 0.00024414 Iteration 3 RMS(Cart)= 0.00000047 RMS(Int)= 0.00024414 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61458 0.00000 0.00000 -0.00131 -0.00130 2.61328 R2 2.66788 -0.00014 0.00000 -0.00093 -0.00076 2.66712 R3 2.05419 -0.00001 0.00000 0.00008 0.00008 2.05428 R4 4.31018 -0.00009 0.00000 0.03294 0.03278 4.34296 R5 4.78092 -0.00012 0.00000 -0.01773 -0.01787 4.76305 R6 2.05753 0.00006 0.00000 0.00016 0.00016 2.05768 R7 2.86105 0.00048 0.00000 0.00216 0.00171 2.86277 R8 2.61209 0.00000 0.00000 0.00076 0.00092 2.61301 R9 4.38992 0.00010 0.00000 -0.03574 -0.03571 4.35420 R10 4.74360 0.00007 0.00000 0.01218 0.01216 4.75577 R11 2.05800 -0.00002 0.00000 -0.00015 -0.00015 2.05785 R12 2.86193 0.00011 0.00000 0.00023 0.00033 2.86226 R13 2.05448 0.00000 0.00000 -0.00019 -0.00019 2.05430 R14 2.04389 0.00013 0.00000 -0.00031 -0.00028 2.04361 R15 2.61296 0.00034 0.00000 0.00159 0.00147 2.61443 R16 2.63924 -0.00056 0.00000 -0.00650 -0.00657 2.63267 R17 4.54037 0.00009 0.00000 -0.07840 -0.07815 4.46222 R18 2.04316 -0.00024 0.00000 0.00010 0.00017 2.04333 R19 2.62524 -0.00042 0.00000 0.00608 0.00611 2.63135 R20 2.07648 0.00005 0.00000 -0.00062 -0.00062 2.07586 R21 2.07619 0.00001 0.00000 0.00004 0.00004 2.07623 R22 2.94382 -0.00043 0.00000 -0.00058 -0.00069 2.94313 R23 2.07570 -0.00030 0.00000 -0.00095 -0.00067 2.07503 R24 2.07626 0.00006 0.00000 0.00013 0.00013 2.07639 R25 2.68092 0.00045 0.00000 0.00371 0.00374 2.68466 R26 2.69008 -0.00052 0.00000 -0.00594 -0.00585 2.68423 R27 2.08634 0.00013 0.00000 0.00085 0.00085 2.08719 R28 2.06741 -0.00010 0.00000 -0.00078 -0.00078 2.06663 A1 2.06375 0.00013 0.00000 0.00492 0.00458 2.06833 A2 2.10090 -0.00007 0.00000 -0.00353 -0.00335 2.09756 A3 2.09143 -0.00004 0.00000 -0.00134 -0.00118 2.09025 A4 1.71180 0.00000 0.00000 -0.01134 -0.01111 1.70069 A5 2.15256 0.00004 0.00000 -0.01047 -0.01055 2.14201 A6 2.07703 0.00009 0.00000 0.00032 0.00029 2.07731 A7 2.09391 -0.00013 0.00000 0.00811 0.00808 2.10199 A8 1.72961 -0.00006 0.00000 0.00430 0.00436 1.73397 A9 1.66201 0.00002 0.00000 -0.01182 -0.01215 1.64986 A10 1.47277 -0.00004 0.00000 -0.00619 -0.00594 1.46684 A11 1.45452 -0.00003 0.00000 -0.00244 -0.00271 1.45181 A12 2.02502 0.00006 0.00000 0.00001 -0.00010 2.02493 A13 1.68687 -0.00001 0.00000 0.00839 0.00862 1.69549 A14 2.12658 -0.00009 0.00000 0.00957 0.00950 2.13609 A15 2.07647 -0.00002 0.00000 0.00021 0.00018 2.07665 A16 2.11762 -0.00002 0.00000 -0.00787 -0.00808 2.10954 A17 1.74293 0.00007 0.00000 -0.00410 -0.00404 1.73890 A18 1.62531 -0.00006 0.00000 0.01365 0.01331 1.63861 A19 1.45838 0.00000 0.00000 0.00453 0.00458 1.46296 A20 1.44468 0.00011 0.00000 0.00440 0.00439 1.44906 A21 2.02229 0.00004 0.00000 0.00053 0.00063 2.02292 A22 2.07258 -0.00003 0.00000 -0.00265 -0.00285 2.06974 A23 2.08984 0.00001 0.00000 0.00025 0.00036 2.09020 A24 2.09321 0.00002 0.00000 0.00245 0.00253 2.09573 A25 1.88172 -0.00013 0.00000 -0.01182 -0.01205 1.86967 A26 1.77753 -0.00018 0.00000 0.00223 0.00250 1.78003 A27 2.21188 -0.00018 0.00000 0.00869 0.00798 2.21986 A28 2.02313 0.00001 0.00000 0.00843 0.00858 2.03172 A29 1.89788 0.00036 0.00000 0.00461 0.00436 1.90224 A30 0.90396 0.00005 0.00000 0.00936 0.00924 0.91320 A31 1.81824 0.00003 0.00000 0.00339 0.00207 1.82032 A32 1.85341 0.00007 0.00000 0.01414 0.01362 1.86703 A33 1.79691 0.00024 0.00000 -0.00753 -0.00709 1.78982 A34 2.22575 0.00040 0.00000 -0.00336 -0.00354 2.22221 A35 1.90731 -0.00037 0.00000 -0.00624 -0.00635 1.90096 A36 2.03964 -0.00018 0.00000 -0.00663 -0.00692 2.03272 A37 1.91938 0.00005 0.00000 0.00200 0.00216 1.92155 A38 1.89306 -0.00004 0.00000 -0.00550 -0.00509 1.88796 A39 1.96628 0.00011 0.00000 0.00360 0.00267 1.96895 A40 1.83451 0.00006 0.00000 0.00315 0.00300 1.83751 A41 1.93881 -0.00009 0.00000 -0.00225 -0.00194 1.93687 A42 1.90653 -0.00009 0.00000 -0.00119 -0.00092 1.90561 A43 1.96821 0.00000 0.00000 0.00190 0.00114 1.96935 A44 1.92559 -0.00001 0.00000 -0.00077 -0.00105 1.92455 A45 1.88018 0.00008 0.00000 0.00340 0.00370 1.88387 A46 1.93765 0.00004 0.00000 -0.00187 -0.00117 1.93648 A47 1.90565 -0.00013 0.00000 -0.00093 -0.00073 1.90492 A48 1.84114 0.00001 0.00000 -0.00181 -0.00194 1.83920 A49 1.72771 0.00006 0.00000 0.02976 0.02925 1.75696 A50 1.85395 -0.00036 0.00000 -0.00604 -0.00651 1.84743 A51 1.84821 0.00030 0.00000 0.00028 0.00004 1.84825 A52 1.87466 0.00003 0.00000 -0.00169 -0.00189 1.87277 A53 1.91518 0.00041 0.00000 0.00289 0.00296 1.91814 A54 1.91856 -0.00032 0.00000 -0.00633 -0.00630 1.91227 A55 1.91772 -0.00012 0.00000 -0.00008 -0.00003 1.91769 A56 1.90793 0.00005 0.00000 0.00426 0.00431 1.91224 A57 1.92900 -0.00004 0.00000 0.00087 0.00086 1.92986 D1 -1.16147 -0.00013 0.00000 0.00532 0.00541 -1.15606 D2 -1.19308 -0.00003 0.00000 -0.00891 -0.00863 -1.20171 D3 -2.99667 -0.00008 0.00000 0.00710 0.00697 -2.98970 D4 0.59851 -0.00014 0.00000 -0.01355 -0.01383 0.58468 D5 1.73174 -0.00006 0.00000 0.00539 0.00551 1.73725 D6 1.70013 0.00004 0.00000 -0.00884 -0.00854 1.69159 D7 -0.10346 0.00000 0.00000 0.00717 0.00707 -0.09640 D8 -2.79146 -0.00006 0.00000 -0.01348 -0.01374 -2.80520 D9 0.01531 0.00003 0.00000 -0.00865 -0.00855 0.00676 D10 2.90680 0.00004 0.00000 -0.00809 -0.00802 2.89879 D11 -2.87929 -0.00003 0.00000 -0.00839 -0.00832 -2.88761 D12 0.01220 -0.00002 0.00000 -0.00783 -0.00779 0.00442 D13 0.95097 0.00005 0.00000 0.03255 0.03238 0.98335 D14 -1.04469 -0.00022 0.00000 0.03085 0.03093 -1.01376 D15 3.06712 0.00013 0.00000 0.03092 0.03078 3.09790 D16 1.07146 -0.00014 0.00000 0.02922 0.02933 1.10078 D17 -1.16630 0.00018 0.00000 0.02903 0.02871 -1.13760 D18 3.12122 -0.00009 0.00000 0.02733 0.02726 -3.13471 D19 2.45300 -0.00027 0.00000 -0.01401 -0.01442 2.43859 D20 -1.71432 -0.00017 0.00000 -0.02098 -0.02109 -1.73540 D21 0.32927 -0.00010 0.00000 -0.01944 -0.01962 0.30965 D22 -0.63554 0.00013 0.00000 0.05917 0.05922 -0.57632 D23 -2.81326 0.00007 0.00000 0.06081 0.06072 -2.75254 D24 1.46852 0.00002 0.00000 0.06148 0.06152 1.53004 D25 1.15262 0.00011 0.00000 0.04042 0.04040 1.19302 D26 -1.02510 0.00005 0.00000 0.04205 0.04190 -0.98320 D27 -3.02650 0.00000 0.00000 0.04272 0.04270 -2.98379 D28 1.54332 0.00013 0.00000 0.04738 0.04709 1.59042 D29 -0.63440 0.00007 0.00000 0.04901 0.04859 -0.58580 D30 -2.63580 0.00002 0.00000 0.04968 0.04940 -2.58640 D31 2.94665 0.00006 0.00000 0.03912 0.03900 2.98565 D32 0.76893 0.00000 0.00000 0.04075 0.04050 0.80943 D33 -1.23247 -0.00005 0.00000 0.04142 0.04130 -1.19117 D34 1.14255 -0.00008 0.00000 0.00661 0.00643 1.14898 D35 -1.74845 -0.00009 0.00000 0.00637 0.00622 -1.74224 D36 1.21314 0.00007 0.00000 -0.00597 -0.00603 1.20711 D37 -1.67786 0.00006 0.00000 -0.00620 -0.00624 -1.68410 D38 2.97810 -0.00001 0.00000 0.00693 0.00696 2.98506 D39 0.08711 -0.00001 0.00000 0.00669 0.00674 0.09385 D40 -0.56385 0.00000 0.00000 -0.01332 -0.01307 -0.57692 D41 2.82833 0.00000 0.00000 -0.01355 -0.01329 2.81505 D42 -1.04198 0.00012 0.00000 0.03215 0.03224 -1.00974 D43 0.96184 -0.00016 0.00000 0.02748 0.02737 0.98921 D44 3.12909 0.00013 0.00000 0.03062 0.03068 -3.12341 D45 -1.15027 -0.00015 0.00000 0.02596 0.02581 -1.12446 D46 1.08817 0.00009 0.00000 0.02765 0.02769 1.11586 D47 3.09199 -0.00019 0.00000 0.02298 0.02282 3.11481 D48 2.63968 -0.00002 0.00000 0.05904 0.05883 2.69851 D49 -1.64613 0.00005 0.00000 0.06083 0.06073 -1.58540 D50 0.46660 -0.00002 0.00000 0.05785 0.05777 0.52437 D51 0.89908 0.00003 0.00000 0.04182 0.04173 0.94081 D52 2.89645 0.00010 0.00000 0.04361 0.04363 2.94008 D53 -1.27400 0.00003 0.00000 0.04063 0.04067 -1.23333 D54 0.49197 0.00002 0.00000 0.04669 0.04668 0.53865 D55 2.48934 0.00010 0.00000 0.04847 0.04858 2.53792 D56 -1.68111 0.00003 0.00000 0.04549 0.04562 -1.63549 D57 -0.89057 -0.00002 0.00000 0.03940 0.03937 -0.85120 D58 1.10680 0.00005 0.00000 0.04118 0.04127 1.14807 D59 -3.06365 -0.00002 0.00000 0.03820 0.03831 -3.02534 D60 1.37345 -0.00032 0.00000 -0.07203 -0.07219 1.30127 D61 -2.39764 0.00018 0.00000 -0.02936 -0.02926 -2.42690 D62 0.05296 -0.00012 0.00000 -0.03775 -0.03767 0.01529 D63 1.77830 0.00015 0.00000 0.00370 0.00354 1.78184 D64 -1.87424 -0.00026 0.00000 -0.03316 -0.03323 -1.90747 D65 -1.76782 0.00016 0.00000 0.00257 0.00299 -1.76483 D66 -0.04248 0.00043 0.00000 0.04401 0.04421 0.00172 D67 2.58816 0.00001 0.00000 0.00715 0.00744 2.59560 D68 1.96716 -0.00023 0.00000 -0.03866 -0.03853 1.92864 D69 -2.59068 0.00005 0.00000 0.00278 0.00268 -2.58800 D70 0.03996 -0.00037 0.00000 -0.03408 -0.03408 0.00588 D71 2.11698 0.00026 0.00000 0.03610 0.03589 2.15287 D72 -2.48670 0.00011 0.00000 0.01009 0.01015 -2.47655 D73 0.13330 0.00036 0.00000 0.04658 0.04660 0.17990 D74 -0.46474 -0.00001 0.00000 0.02569 0.02603 -0.43871 D75 0.23215 0.00003 0.00000 0.07716 0.07764 0.30978 D76 -2.16009 0.00009 0.00000 -0.00349 -0.00322 -2.16332 D77 -0.19558 0.00014 0.00000 0.00646 0.00632 -0.18926 D78 2.49628 -0.00002 0.00000 -0.02492 -0.02485 2.47143 D79 0.10878 -0.00001 0.00000 -0.07444 -0.07451 0.03427 D80 2.27990 0.00001 0.00000 -0.07547 -0.07594 2.20396 D81 -1.98063 -0.00002 0.00000 -0.07930 -0.07941 -2.06004 D82 -2.05360 -0.00009 0.00000 -0.07804 -0.07787 -2.13147 D83 0.11752 -0.00007 0.00000 -0.07906 -0.07930 0.03822 D84 2.14017 -0.00010 0.00000 -0.08289 -0.08276 2.05741 D85 2.21380 -0.00005 0.00000 -0.07988 -0.07986 2.13395 D86 -1.89826 -0.00003 0.00000 -0.08090 -0.08129 -1.97955 D87 0.12439 -0.00007 0.00000 -0.08473 -0.08475 0.03964 D88 0.67845 -0.00011 0.00000 -0.03920 -0.03960 0.63885 D89 -1.51663 -0.00014 0.00000 -0.03972 -0.03945 -1.55608 D90 2.70440 -0.00002 0.00000 -0.03658 -0.03684 2.66756 D91 -0.25272 -0.00025 0.00000 -0.04266 -0.04265 -0.29537 D92 1.83134 -0.00016 0.00000 -0.04212 -0.04214 1.78920 D93 -2.32692 -0.00015 0.00000 -0.04326 -0.04322 -2.37015 D94 0.27602 0.00013 0.00000 0.02301 0.02306 0.29908 D95 -1.80643 -0.00031 0.00000 0.02058 0.02063 -1.78579 D96 2.35704 -0.00022 0.00000 0.01683 0.01682 2.37386 Item Value Threshold Converged? Maximum Force 0.000558 0.000450 NO RMS Force 0.000163 0.000300 YES Maximum Displacement 0.143042 0.001800 NO RMS Displacement 0.028736 0.001200 NO Predicted change in Energy=-1.294492D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.769931 0.704235 1.529625 2 6 0 -1.096874 1.365768 0.360068 3 6 0 -1.112502 -1.367212 0.361992 4 6 0 -0.782233 -0.707089 1.531240 5 6 0 0.711611 0.683699 -0.883259 6 1 0 0.377081 1.328751 -1.684191 7 6 0 0.716410 -0.699728 -0.870335 8 1 0 0.388427 -1.363853 -1.658080 9 1 0 -0.982313 -2.447161 0.310914 10 1 0 -0.953019 2.443695 0.304950 11 6 0 -2.112440 -0.774592 -0.609126 12 1 0 -1.925008 -1.154495 -1.622657 13 1 0 -3.111414 -1.145191 -0.341100 14 6 0 -2.122302 0.782701 -0.590449 15 1 0 -1.978571 1.188413 -1.600634 16 1 0 -3.114571 1.132994 -0.274208 17 1 0 -0.317934 -1.249808 2.350778 18 1 0 -0.292634 1.240663 2.345815 19 8 0 1.779879 1.147909 -0.118947 20 8 0 1.783217 -1.140199 -0.091341 21 6 0 2.579840 0.008108 0.162475 22 1 0 3.468407 0.001158 -0.493504 23 1 0 2.878802 0.021183 1.214348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382889 0.000000 3 C 2.402419 2.733026 0.000000 4 C 1.411379 2.401537 1.382745 0.000000 5 C 2.831501 2.298195 3.014013 3.161593 0.000000 6 H 3.469044 2.520498 3.697829 3.978398 1.081432 7 C 3.152798 3.011340 2.304145 2.830821 1.383496 8 H 3.972436 3.705385 2.516643 3.460282 2.212977 9 H 3.385508 3.814967 1.088967 2.134732 3.754693 10 H 2.135198 1.088879 3.814669 3.385320 2.698225 11 C 2.926349 2.559658 1.514643 2.520948 3.190145 12 H 3.837443 3.311908 2.155051 3.384255 3.298095 13 H 3.521723 3.294681 2.130558 3.020377 4.272505 14 C 2.515905 1.514910 2.559094 2.918360 2.850720 15 H 3.390245 2.157127 3.336644 3.851336 2.829566 16 H 2.989144 2.127813 3.265587 3.476399 3.900318 17 H 2.167228 3.378004 2.144853 1.087087 3.906073 18 H 1.087076 2.146077 3.377685 2.167251 3.427191 19 O 3.068577 2.924488 3.863030 3.567709 1.393147 20 O 3.542321 3.844290 2.939768 3.066250 2.258778 21 C 3.684380 3.924349 3.945212 3.699805 2.245052 22 H 4.748777 4.840717 4.856855 4.761212 2.866652 23 H 3.725481 4.282955 4.310993 3.746194 3.087976 6 7 8 9 10 6 H 0.000000 7 C 2.211839 0.000000 8 H 2.692755 1.081286 0.000000 9 H 4.481730 2.708234 2.632380 0.000000 10 H 2.639876 3.748253 4.488919 4.890948 0.000000 11 C 3.431840 2.841870 2.775224 2.218366 3.540785 12 H 3.386726 2.783863 2.323159 2.509653 4.196118 13 H 4.482620 3.889829 3.745816 2.579402 4.237470 14 C 2.782329 3.214688 3.471496 3.541756 2.219879 15 H 2.361307 3.370658 3.481385 4.226576 2.501747 16 H 3.770677 4.288432 4.518887 4.207897 2.593389 17 H 4.838697 3.427539 4.072210 2.456848 4.269744 18 H 4.086224 3.889333 4.824783 4.268083 2.459375 19 O 2.109629 2.260378 3.257916 4.554011 3.054093 20 O 3.257316 1.392452 2.109534 3.085145 4.526404 21 C 3.163292 2.245016 3.162117 4.328892 4.293423 22 H 3.568829 2.864739 3.564515 5.142982 5.113954 23 H 4.045969 3.088940 4.046126 4.670880 4.623680 11 12 13 14 15 11 C 0.000000 12 H 1.098500 0.000000 13 H 1.098696 1.746435 0.000000 14 C 1.557436 2.203884 2.181120 0.000000 15 H 2.203269 2.343624 2.883655 1.098059 0.000000 16 H 2.180670 2.909636 2.279170 1.098777 1.747276 17 H 3.493868 4.287185 3.880809 4.004704 4.931155 18 H 4.013057 4.914286 4.566983 3.489852 4.291803 19 O 4.368802 4.613935 5.406700 3.947494 4.040171 20 O 3.946886 4.011991 4.901002 4.381750 4.674553 21 C 4.819281 4.983171 5.828726 4.824627 5.027999 22 H 5.635690 5.630227 6.680673 5.645904 5.683738 23 H 5.373156 5.701527 6.297819 5.371056 5.734162 16 17 18 19 20 16 H 0.000000 17 H 4.515470 0.000000 18 H 3.852199 2.490605 0.000000 19 O 4.896934 4.031055 3.221640 0.000000 20 O 5.402700 3.223476 3.989661 2.288276 0.000000 21 C 5.820856 3.842930 3.812778 1.420662 1.420435 22 H 6.683169 4.898085 4.872735 2.075201 2.074679 23 H 6.274746 3.622983 3.581251 2.062721 2.062507 21 22 23 21 C 0.000000 22 H 1.104495 0.000000 23 H 1.093612 1.806874 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.805112 0.693549 1.471464 2 6 0 -1.092498 1.364876 0.297109 3 6 0 -1.112738 -1.367999 0.276892 4 6 0 -0.819813 -0.717718 1.461507 5 6 0 0.754572 0.689114 -0.891746 6 1 0 0.447511 1.341080 -1.698064 7 6 0 0.756639 -0.694379 -0.889621 8 1 0 0.453506 -1.351663 -1.692906 9 1 0 -0.982748 -2.447763 0.221556 10 1 0 -0.945119 2.442924 0.255259 11 6 0 -2.079366 -0.765845 -0.721699 12 1 0 -1.859497 -1.138136 -1.731530 13 1 0 -3.087194 -1.136614 -0.489438 14 6 0 -2.087237 0.791269 -0.691031 15 1 0 -1.909845 1.204626 -1.692730 16 1 0 -3.088739 1.140977 -0.404658 17 1 0 -0.383492 -1.267751 2.291475 18 1 0 -0.353890 1.222629 2.307052 19 8 0 1.798025 1.145247 -0.089245 20 8 0 1.796642 -1.143009 -0.079653 21 6 0 2.586444 0.001732 0.209167 22 1 0 3.495993 -0.001776 -0.417425 23 1 0 2.850840 0.005969 1.270329 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534140 0.9991678 0.9275248 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 649.1515762302 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= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\Zinan_Wang_EX2_TS_ENDO_OPT_B3LYP_chris.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999941 0.010527 -0.000022 -0.002771 Ang= 1.25 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) = -500.490577460 A.U. after 12 cycles NFock= 12 Conv=0.43D-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 0.000016890 0.000064768 -0.000003185 2 6 -0.000085130 -0.000114372 -0.000032783 3 6 0.000041742 0.000037659 -0.000023260 4 6 -0.000052179 -0.000035735 0.000016613 5 6 -0.000153294 -0.000017029 -0.000007925 6 1 -0.000008819 0.000007913 0.000001126 7 6 0.000221895 0.000172807 0.000029716 8 1 -0.000044215 0.000008877 -0.000046201 9 1 0.000017142 0.000004311 -0.000011070 10 1 -0.000021838 -0.000003588 -0.000007254 11 6 0.000001929 -0.000071950 -0.000007241 12 1 -0.000051116 -0.000040717 0.000011689 13 1 0.000011443 -0.000002278 0.000027252 14 6 0.000034454 0.000078176 0.000136288 15 1 0.000093478 0.000005218 -0.000045116 16 1 0.000012637 0.000055504 -0.000053265 17 1 0.000002543 0.000001052 -0.000001344 18 1 -0.000001474 0.000001541 0.000002858 19 8 0.000079259 -0.000141618 -0.000005681 20 8 -0.000111384 -0.000175699 0.000068507 21 6 -0.000008156 0.000150679 -0.000048149 22 1 0.000005054 0.000045509 -0.000001238 23 1 -0.000000863 -0.000031029 -0.000000337 ------------------------------------------------------------------- Cartesian Forces: Max 0.000221895 RMS 0.000065803 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000102108 RMS 0.000023362 Search for a saddle point. Step number 12 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 5 6 7 8 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02778 0.00046 0.00210 0.00371 0.00451 Eigenvalues --- 0.00761 0.01042 0.01189 0.01217 0.01239 Eigenvalues --- 0.01561 0.01693 0.01913 0.02057 0.02810 Eigenvalues --- 0.03026 0.03268 0.03466 0.03520 0.03832 Eigenvalues --- 0.04001 0.05166 0.05516 0.05981 0.06249 Eigenvalues --- 0.06452 0.06903 0.07493 0.07923 0.08387 Eigenvalues --- 0.09077 0.09610 0.10002 0.10957 0.11550 Eigenvalues --- 0.11655 0.12029 0.13464 0.15943 0.18135 Eigenvalues --- 0.22112 0.23156 0.24452 0.25802 0.26656 Eigenvalues --- 0.27464 0.28850 0.29281 0.29873 0.30269 Eigenvalues --- 0.31584 0.32727 0.32992 0.33668 0.34710 Eigenvalues --- 0.35129 0.35164 0.35970 0.36055 0.37425 Eigenvalues --- 0.42363 0.45228 0.47299 Eigenvectors required to have negative eigenvalues: R9 R4 D69 D67 D78 1 0.49726 0.47445 -0.22107 0.20370 0.19515 R5 D72 D63 R10 D65 1 0.18194 -0.17804 -0.17642 0.16186 0.14970 RFO step: Lambda0=5.324221584D-09 Lambda=-2.18896840D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01442454 RMS(Int)= 0.00017607 Iteration 2 RMS(Cart)= 0.00019539 RMS(Int)= 0.00005912 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00005912 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61328 -0.00002 0.00000 -0.00021 -0.00022 2.61306 R2 2.66712 0.00002 0.00000 0.00024 0.00026 2.66738 R3 2.05428 0.00000 0.00000 -0.00002 -0.00002 2.05425 R4 4.34296 0.00002 0.00000 0.00361 0.00359 4.34655 R5 4.76305 0.00000 0.00000 -0.00457 -0.00459 4.75846 R6 2.05768 -0.00001 0.00000 0.00011 0.00011 2.05780 R7 2.86277 -0.00009 0.00000 -0.00086 -0.00095 2.86181 R8 2.61301 -0.00001 0.00000 -0.00008 -0.00006 2.61295 R9 4.35420 0.00000 0.00000 -0.00424 -0.00426 4.34994 R10 4.75577 0.00002 0.00000 0.00379 0.00380 4.75957 R11 2.05785 0.00000 0.00000 -0.00009 -0.00009 2.05776 R12 2.86226 -0.00003 0.00000 -0.00016 -0.00013 2.86213 R13 2.05430 0.00000 0.00000 -0.00002 -0.00002 2.05427 R14 2.04361 -0.00001 0.00000 0.00002 -0.00001 2.04360 R15 2.61443 -0.00007 0.00000 -0.00028 -0.00034 2.61409 R16 2.63267 -0.00001 0.00000 0.00006 0.00005 2.63272 R17 4.46222 -0.00005 0.00000 -0.04562 -0.04558 4.41665 R18 2.04333 0.00004 0.00000 0.00039 0.00039 2.04373 R19 2.63135 0.00000 0.00000 0.00055 0.00055 2.63190 R20 2.07586 -0.00001 0.00000 -0.00040 -0.00040 2.07546 R21 2.07623 0.00000 0.00000 0.00007 0.00007 2.07630 R22 2.94313 0.00007 0.00000 0.00066 0.00067 2.94380 R23 2.07503 0.00004 0.00000 0.00072 0.00080 2.07583 R24 2.07639 -0.00001 0.00000 -0.00015 -0.00015 2.07624 R25 2.68466 -0.00010 0.00000 -0.00125 -0.00123 2.68343 R26 2.68423 0.00009 0.00000 0.00102 0.00104 2.68527 R27 2.08719 0.00001 0.00000 0.00011 0.00011 2.08730 R28 2.06663 0.00000 0.00000 -0.00018 -0.00018 2.06645 A1 2.06833 -0.00001 0.00000 0.00044 0.00036 2.06869 A2 2.09756 0.00000 0.00000 -0.00088 -0.00084 2.09672 A3 2.09025 0.00000 0.00000 0.00004 0.00008 2.09033 A4 1.70069 0.00000 0.00000 -0.00223 -0.00218 1.69851 A5 2.14201 -0.00001 0.00000 -0.00243 -0.00244 2.13958 A6 2.07731 -0.00001 0.00000 -0.00051 -0.00051 2.07680 A7 2.10199 0.00002 0.00000 0.00478 0.00479 2.10678 A8 1.73397 0.00000 0.00000 0.00250 0.00252 1.73649 A9 1.64986 0.00000 0.00000 -0.00634 -0.00642 1.64343 A10 1.46684 0.00000 0.00000 -0.00246 -0.00240 1.46444 A11 1.45181 0.00000 0.00000 -0.00196 -0.00205 1.44977 A12 2.02493 -0.00001 0.00000 -0.00167 -0.00169 2.02324 A13 1.69549 0.00001 0.00000 0.00287 0.00292 1.69841 A14 2.13609 0.00001 0.00000 0.00348 0.00347 2.13956 A15 2.07665 0.00000 0.00000 0.00035 0.00035 2.07700 A16 2.10954 0.00001 0.00000 -0.00364 -0.00370 2.10584 A17 1.73890 -0.00001 0.00000 -0.00306 -0.00306 1.73583 A18 1.63861 0.00001 0.00000 0.00604 0.00597 1.64459 A19 1.46296 0.00000 0.00000 0.00207 0.00208 1.46504 A20 1.44906 -0.00001 0.00000 0.00076 0.00075 1.44981 A21 2.02292 -0.00001 0.00000 0.00084 0.00089 2.02381 A22 2.06974 -0.00001 0.00000 -0.00076 -0.00082 2.06892 A23 2.09020 0.00000 0.00000 -0.00005 -0.00002 2.09018 A24 2.09573 0.00001 0.00000 0.00099 0.00101 2.09675 A25 1.86967 0.00002 0.00000 -0.00031 -0.00037 1.86931 A26 1.78003 0.00002 0.00000 0.00530 0.00536 1.78539 A27 2.21986 0.00002 0.00000 0.00080 0.00071 2.22057 A28 2.03172 0.00000 0.00000 0.00098 0.00107 2.03278 A29 1.90224 -0.00003 0.00000 -0.00170 -0.00169 1.90055 A30 0.91320 -0.00001 0.00000 0.00394 0.00388 0.91709 A31 1.82032 0.00000 0.00000 -0.00636 -0.00662 1.81370 A32 1.86703 -0.00001 0.00000 0.00046 0.00036 1.86739 A33 1.78982 -0.00004 0.00000 -0.00686 -0.00678 1.78304 A34 2.22221 -0.00005 0.00000 -0.00171 -0.00170 2.22051 A35 1.90096 0.00006 0.00000 0.00142 0.00143 1.90238 A36 2.03272 0.00000 0.00000 0.00109 0.00107 2.03379 A37 1.92155 0.00000 0.00000 0.00126 0.00131 1.92286 A38 1.88796 0.00000 0.00000 -0.00229 -0.00220 1.88576 A39 1.96895 -0.00002 0.00000 0.00035 0.00011 1.96906 A40 1.83751 -0.00001 0.00000 0.00066 0.00062 1.83813 A41 1.93687 0.00002 0.00000 -0.00013 -0.00004 1.93683 A42 1.90561 0.00002 0.00000 0.00009 0.00014 1.90575 A43 1.96935 0.00000 0.00000 -0.00005 -0.00027 1.96909 A44 1.92455 0.00001 0.00000 -0.00233 -0.00241 1.92214 A45 1.88387 -0.00001 0.00000 0.00229 0.00239 1.88627 A46 1.93648 -0.00001 0.00000 0.00011 0.00033 1.93681 A47 1.90492 0.00002 0.00000 0.00111 0.00114 1.90607 A48 1.83920 -0.00001 0.00000 -0.00108 -0.00113 1.83807 A49 1.75696 0.00000 0.00000 0.01871 0.01861 1.77558 A50 1.84743 0.00004 0.00000 -0.00045 -0.00050 1.84693 A51 1.84825 -0.00008 0.00000 -0.00265 -0.00269 1.84557 A52 1.87277 0.00001 0.00000 -0.00040 -0.00042 1.87235 A53 1.91814 -0.00004 0.00000 -0.00055 -0.00055 1.91760 A54 1.91227 0.00002 0.00000 0.00066 0.00066 1.91292 A55 1.91769 0.00004 0.00000 0.00051 0.00052 1.91821 A56 1.91224 -0.00003 0.00000 -0.00080 -0.00081 1.91143 A57 1.92986 0.00000 0.00000 0.00056 0.00056 1.93042 D1 -1.15606 0.00001 0.00000 0.00405 0.00407 -1.15199 D2 -1.20171 0.00000 0.00000 -0.00293 -0.00287 -1.20458 D3 -2.98970 0.00001 0.00000 0.00261 0.00257 -2.98713 D4 0.58468 0.00002 0.00000 -0.00372 -0.00379 0.58089 D5 1.73725 0.00000 0.00000 0.00226 0.00229 1.73954 D6 1.69159 -0.00001 0.00000 -0.00472 -0.00465 1.68695 D7 -0.09640 0.00001 0.00000 0.00082 0.00079 -0.09560 D8 -2.80520 0.00001 0.00000 -0.00551 -0.00557 -2.81076 D9 0.00676 0.00000 0.00000 -0.00800 -0.00798 -0.00122 D10 2.89879 -0.00001 0.00000 -0.00708 -0.00706 2.89173 D11 -2.88761 0.00001 0.00000 -0.00609 -0.00607 -2.89368 D12 0.00442 0.00000 0.00000 -0.00516 -0.00515 -0.00074 D13 0.98335 0.00001 0.00000 0.01460 0.01462 0.99797 D14 -1.01376 0.00003 0.00000 0.01429 0.01430 -0.99946 D15 3.09790 0.00000 0.00000 0.01409 0.01413 3.11202 D16 1.10078 0.00002 0.00000 0.01379 0.01381 1.11459 D17 -1.13760 -0.00002 0.00000 0.01137 0.01137 -1.12622 D18 -3.13471 0.00001 0.00000 0.01107 0.01105 -3.12366 D19 2.43859 0.00004 0.00000 -0.00669 -0.00683 2.43175 D20 -1.73540 0.00002 0.00000 -0.00963 -0.00972 -1.74513 D21 0.30965 0.00001 0.00000 -0.01053 -0.01063 0.29902 D22 -0.57632 0.00000 0.00000 0.02863 0.02865 -0.54767 D23 -2.75254 0.00001 0.00000 0.03031 0.03027 -2.72228 D24 1.53004 0.00002 0.00000 0.03155 0.03155 1.56160 D25 1.19302 0.00000 0.00000 0.02306 0.02305 1.21608 D26 -0.98320 0.00001 0.00000 0.02474 0.02467 -0.95853 D27 -2.98379 0.00002 0.00000 0.02598 0.02595 -2.95784 D28 1.59042 0.00000 0.00000 0.02573 0.02568 1.61610 D29 -0.58580 0.00001 0.00000 0.02741 0.02729 -0.55851 D30 -2.58640 0.00002 0.00000 0.02865 0.02858 -2.55782 D31 2.98565 0.00000 0.00000 0.02227 0.02226 3.00792 D32 0.80943 0.00001 0.00000 0.02395 0.02388 0.83331 D33 -1.19117 0.00002 0.00000 0.02519 0.02516 -1.16600 D34 1.14898 0.00001 0.00000 0.00397 0.00394 1.15292 D35 -1.74224 0.00001 0.00000 0.00319 0.00317 -1.73907 D36 1.20711 -0.00001 0.00000 -0.00335 -0.00337 1.20374 D37 -1.68410 -0.00001 0.00000 -0.00412 -0.00414 -1.68825 D38 2.98506 0.00000 0.00000 0.00220 0.00221 2.98727 D39 0.09385 0.00001 0.00000 0.00143 0.00144 0.09529 D40 -0.57692 -0.00002 0.00000 -0.00419 -0.00413 -0.58105 D41 2.81505 -0.00001 0.00000 -0.00496 -0.00490 2.81015 D42 -1.00974 -0.00001 0.00000 0.01439 0.01435 -0.99539 D43 0.98921 0.00004 0.00000 0.01314 0.01313 1.00234 D44 -3.12341 -0.00001 0.00000 0.01399 0.01396 -3.10945 D45 -1.12446 0.00004 0.00000 0.01275 0.01273 -1.11173 D46 1.11586 0.00000 0.00000 0.01227 0.01220 1.12806 D47 3.11481 0.00005 0.00000 0.01103 0.01098 3.12578 D48 2.69851 0.00003 0.00000 0.03005 0.03000 2.72852 D49 -1.58540 0.00002 0.00000 0.03024 0.03022 -1.55518 D50 0.52437 0.00003 0.00000 0.02900 0.02897 0.55334 D51 0.94081 0.00001 0.00000 0.02358 0.02355 0.96436 D52 2.94008 0.00000 0.00000 0.02377 0.02377 2.96385 D53 -1.23333 0.00001 0.00000 0.02253 0.02251 -1.21082 D54 0.53865 0.00002 0.00000 0.02634 0.02633 0.56498 D55 2.53792 0.00000 0.00000 0.02653 0.02655 2.56447 D56 -1.63549 0.00001 0.00000 0.02529 0.02529 -1.61020 D57 -0.85120 0.00002 0.00000 0.02378 0.02377 -0.82743 D58 1.14807 0.00000 0.00000 0.02397 0.02399 1.17206 D59 -3.02534 0.00002 0.00000 0.02273 0.02273 -3.00261 D60 1.30127 0.00002 0.00000 -0.02056 -0.02055 1.28072 D61 -2.42690 -0.00001 0.00000 -0.02091 -0.02088 -2.44777 D62 0.01529 0.00000 0.00000 -0.01676 -0.01674 -0.00145 D63 1.78184 -0.00002 0.00000 -0.01182 -0.01186 1.76998 D64 -1.90747 0.00002 0.00000 -0.00974 -0.00976 -1.91723 D65 -1.76483 -0.00001 0.00000 -0.01123 -0.01114 -1.77596 D66 0.00172 -0.00004 0.00000 -0.00629 -0.00625 -0.00453 D67 2.59560 0.00001 0.00000 -0.00421 -0.00416 2.59144 D68 1.92864 0.00001 0.00000 -0.01157 -0.01152 1.91712 D69 -2.58800 -0.00001 0.00000 -0.00663 -0.00663 -2.59463 D70 0.00588 0.00003 0.00000 -0.00455 -0.00454 0.00134 D71 2.15287 0.00001 0.00000 0.01170 0.01166 2.16453 D72 -2.47655 0.00001 0.00000 0.00987 0.00989 -2.46666 D73 0.17990 -0.00001 0.00000 0.01023 0.01022 0.19013 D74 -0.43871 0.00001 0.00000 0.01421 0.01433 -0.42438 D75 0.30978 0.00002 0.00000 0.03453 0.03459 0.34437 D76 -2.16332 -0.00002 0.00000 -0.00063 -0.00057 -2.16388 D77 -0.18926 -0.00002 0.00000 -0.00277 -0.00277 -0.19203 D78 2.47143 -0.00001 0.00000 -0.00195 -0.00193 2.46949 D79 0.03427 -0.00002 0.00000 -0.03821 -0.03821 -0.00394 D80 2.20396 -0.00002 0.00000 -0.04123 -0.04133 2.16262 D81 -2.06004 -0.00002 0.00000 -0.04183 -0.04184 -2.10188 D82 -2.13147 -0.00001 0.00000 -0.04004 -0.03999 -2.17146 D83 0.03822 -0.00001 0.00000 -0.04306 -0.04312 -0.00490 D84 2.05741 -0.00001 0.00000 -0.04366 -0.04363 2.01378 D85 2.13395 -0.00002 0.00000 -0.04082 -0.04082 2.09313 D86 -1.97955 -0.00002 0.00000 -0.04385 -0.04394 -2.02349 D87 0.03964 -0.00002 0.00000 -0.04444 -0.04445 -0.00481 D88 0.63885 0.00000 0.00000 -0.02136 -0.02153 0.61732 D89 -1.55608 0.00000 0.00000 -0.01966 -0.01965 -1.57573 D90 2.66756 -0.00002 0.00000 -0.02041 -0.02052 2.64704 D91 -0.29537 -0.00001 0.00000 -0.01214 -0.01215 -0.30753 D92 1.78920 0.00002 0.00000 -0.01207 -0.01208 1.77713 D93 -2.37015 0.00001 0.00000 -0.01131 -0.01131 -2.38146 D94 0.29908 0.00001 0.00000 0.00903 0.00904 0.30812 D95 -1.78579 0.00003 0.00000 0.00964 0.00965 -1.77615 D96 2.37386 0.00002 0.00000 0.00914 0.00914 2.38301 Item Value Threshold Converged? Maximum Force 0.000102 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.075804 0.001800 NO RMS Displacement 0.014416 0.001200 NO Predicted change in Energy=-1.141912D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.779117 0.705715 1.531756 2 6 0 -1.106175 1.366030 0.361679 3 6 0 -1.104956 -1.366500 0.361701 4 6 0 -0.777780 -0.705803 1.531459 5 6 0 0.713808 0.692801 -0.873177 6 1 0 0.384273 1.348094 -1.667832 7 6 0 0.714779 -0.690515 -0.875356 8 1 0 0.382524 -1.343755 -1.670663 9 1 0 -0.966809 -2.445298 0.308293 10 1 0 -0.969879 2.445110 0.308809 11 6 0 -2.117649 -0.779486 -0.599448 12 1 0 -1.952784 -1.174187 -1.611013 13 1 0 -3.113539 -1.139270 -0.306244 14 6 0 -2.116109 0.778304 -0.601666 15 1 0 -1.945480 1.169833 -1.613722 16 1 0 -3.112541 1.141195 -0.314321 17 1 0 -0.306800 -1.245093 2.349430 18 1 0 -0.309809 1.245687 2.350222 19 8 0 1.780768 1.143455 -0.098941 20 8 0 1.780335 -1.144386 -0.101843 21 6 0 2.581428 -0.000342 0.160094 22 1 0 3.463928 0.000888 -0.504156 23 1 0 2.889510 -0.002527 1.209312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382773 0.000000 3 C 2.401932 2.732530 0.000000 4 C 1.411519 2.401816 1.382714 0.000000 5 C 2.830670 2.300097 3.012233 3.156454 0.000000 6 H 3.464606 2.518070 3.702139 3.975466 1.081425 7 C 3.158382 3.012559 2.301891 2.832089 1.383318 8 H 3.975579 3.699943 2.518654 3.465094 2.212080 9 H 3.385406 3.814249 1.088918 2.134879 3.750735 10 H 2.134827 1.088938 3.814370 3.385267 2.702310 11 C 2.922245 2.559312 1.514576 2.518222 3.203077 12 H 3.845584 3.325802 2.155782 3.387498 3.337778 13 H 3.497390 3.279048 2.128894 3.003467 4.280944 14 C 2.518790 1.514405 2.559432 2.922999 2.844198 15 H 3.386715 2.155258 3.322915 3.843657 2.801389 16 H 3.007077 2.129092 3.282673 3.502773 3.892856 17 H 2.167331 3.377590 2.145428 1.087075 3.896443 18 H 1.087063 2.145457 3.377869 2.167414 3.426919 19 O 3.066562 2.931919 3.852203 3.553045 1.393174 20 O 3.555604 3.853438 2.930718 3.066592 2.260021 21 C 3.697734 3.937769 3.936554 3.696295 2.244125 22 H 4.758693 4.847590 4.847077 4.757650 2.859734 23 H 3.750254 4.307775 4.305185 3.747985 3.090941 6 7 8 9 10 6 H 0.000000 7 C 2.212053 0.000000 8 H 2.691852 1.081494 0.000000 9 H 4.485568 2.703337 2.636355 0.000000 10 H 2.635201 3.751328 4.483615 4.890410 0.000000 11 C 3.453644 2.847224 2.777907 2.218864 3.541232 12 H 3.439036 2.809096 2.342217 2.504318 4.213209 13 H 4.502843 3.896317 3.758445 2.586854 4.221534 14 C 2.777280 3.200978 3.448052 3.541261 2.218345 15 H 2.337190 3.329123 3.426511 4.209646 2.504846 16 H 3.755331 4.279989 4.497791 4.225488 2.584471 17 H 4.831211 3.427890 4.079958 2.458118 4.268654 18 H 4.078848 3.899105 4.832397 4.269015 2.457983 19 O 2.110331 2.258894 3.257547 4.538080 3.070280 20 O 3.257878 1.392743 2.110645 3.067146 4.540572 21 C 3.160235 2.243407 3.160951 4.311585 4.314409 22 H 3.557159 2.858959 3.558631 5.125947 5.127746 23 H 4.047017 3.090085 4.046990 4.652973 4.657973 11 12 13 14 15 11 C 0.000000 12 H 1.098286 0.000000 13 H 1.098731 1.746709 0.000000 14 C 1.557792 2.204013 2.181566 0.000000 15 H 2.204141 2.344033 2.899279 1.098484 0.000000 16 H 2.181771 2.896107 2.280480 1.098697 1.746795 17 H 3.491682 4.289452 3.865434 4.009576 4.921759 18 H 4.008760 4.924077 4.539354 3.492107 4.288826 19 O 4.375598 4.647283 5.404447 3.946102 4.022460 20 O 3.946523 4.026743 4.898143 4.373653 4.639299 21 C 4.823411 5.007376 5.826429 4.822180 5.000863 22 H 5.636671 5.652142 6.678488 5.634776 5.644402 23 H 5.380233 5.724930 6.294893 5.380108 5.720234 16 17 18 19 20 16 H 0.000000 17 H 4.545561 0.000000 18 H 3.868594 2.490781 0.000000 19 O 4.898048 4.007196 3.221702 0.000000 20 O 5.404560 3.221027 4.011705 2.287844 0.000000 21 C 5.826617 3.832031 3.835166 1.420009 1.420985 22 H 6.677297 4.890175 4.892657 2.074292 2.075571 23 H 6.297156 3.613894 3.618750 2.062549 2.062338 21 22 23 21 C 0.000000 22 H 1.104553 0.000000 23 H 1.093516 1.807192 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.814816 0.706414 1.466536 2 6 0 -1.103639 1.366232 0.286162 3 6 0 -1.102454 -1.366298 0.287381 4 6 0 -0.813487 -0.705104 1.466881 5 6 0 0.755535 0.692483 -0.888565 6 1 0 0.452026 1.347439 -1.693795 7 6 0 0.756559 -0.690834 -0.890125 8 1 0 0.450338 -1.344412 -1.695541 9 1 0 -0.962656 -2.445118 0.238952 10 1 0 -0.965682 2.445290 0.237294 11 6 0 -2.083344 -0.779692 -0.706443 12 1 0 -1.885673 -1.174822 -1.711944 13 1 0 -3.088248 -1.139354 -0.445631 14 6 0 -2.081715 0.778096 -0.709271 15 1 0 -1.878257 1.169197 -1.715408 16 1 0 -3.086961 1.141107 -0.454639 17 1 0 -0.369365 -1.244046 2.299965 18 1 0 -0.372368 1.246734 2.299603 19 8 0 1.796755 1.143467 -0.080229 20 8 0 1.796389 -1.144375 -0.082174 21 6 0 2.588553 -0.000218 0.205194 22 1 0 3.492190 0.000731 -0.430004 23 1 0 2.862348 -0.001959 1.263877 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9537985 0.9990721 0.9274128 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 649.1640049543 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= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\Zinan_Wang_EX2_TS_ENDO_OPT_B3LYP_chris.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.003313 0.000155 -0.000850 Ang= 0.39 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) = -500.490585002 A.U. after 11 cycles NFock= 11 Conv=0.53D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000011068 -0.000086802 -0.000027655 2 6 0.000073341 0.000112985 0.000068019 3 6 -0.000035835 -0.000042542 0.000037041 4 6 0.000026381 0.000039330 -0.000015064 5 6 0.000295992 -0.000022179 0.000029440 6 1 -0.000033384 0.000017038 0.000013265 7 6 -0.000375875 -0.000184462 -0.000057812 8 1 0.000069435 -0.000016353 0.000068965 9 1 -0.000004036 -0.000003138 0.000004208 10 1 0.000015784 0.000005519 0.000007038 11 6 -0.000011051 0.000061229 -0.000000228 12 1 0.000017515 0.000026125 -0.000018243 13 1 -0.000008203 0.000019528 0.000008523 14 6 -0.000010927 -0.000059513 -0.000168502 15 1 -0.000044880 -0.000054864 0.000061183 16 1 -0.000019967 -0.000037056 0.000014859 17 1 -0.000009526 -0.000001580 0.000002574 18 1 -0.000002625 0.000000096 -0.000002815 19 8 -0.000139488 0.000226805 0.000051220 20 8 0.000206028 0.000295606 -0.000132865 21 6 -0.000004024 -0.000271507 0.000048425 22 1 0.000012554 -0.000083619 0.000011003 23 1 -0.000006144 0.000059353 -0.000002576 ------------------------------------------------------------------- Cartesian Forces: Max 0.000375875 RMS 0.000098842 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000173372 RMS 0.000033844 Search for a saddle point. Step number 13 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 5 6 7 8 9 10 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02779 0.00050 0.00161 0.00371 0.00452 Eigenvalues --- 0.00755 0.01039 0.01186 0.01213 0.01234 Eigenvalues --- 0.01560 0.01693 0.01913 0.02056 0.02811 Eigenvalues --- 0.03037 0.03267 0.03466 0.03520 0.03831 Eigenvalues --- 0.03997 0.05167 0.05512 0.05984 0.06250 Eigenvalues --- 0.06453 0.06896 0.07486 0.07926 0.08385 Eigenvalues --- 0.09076 0.09611 0.10025 0.10964 0.11550 Eigenvalues --- 0.11655 0.12028 0.13468 0.15942 0.18130 Eigenvalues --- 0.22111 0.23135 0.24448 0.25798 0.26655 Eigenvalues --- 0.27464 0.28843 0.29250 0.29873 0.30270 Eigenvalues --- 0.31584 0.32734 0.33002 0.33664 0.34705 Eigenvalues --- 0.35129 0.35164 0.35970 0.36054 0.37407 Eigenvalues --- 0.42356 0.45228 0.47299 Eigenvectors required to have negative eigenvalues: R9 R4 D69 D67 D78 1 0.49812 0.47322 -0.22156 0.20480 0.19308 R5 D63 D72 R10 D65 1 0.18011 -0.17675 -0.17602 0.16132 0.15088 RFO step: Lambda0=1.238306749D-10 Lambda=-3.10684451D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00210933 RMS(Int)= 0.00000394 Iteration 2 RMS(Cart)= 0.00000473 RMS(Int)= 0.00000126 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000126 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R2 2.66738 -0.00003 0.00000 -0.00017 -0.00017 2.66722 R3 2.05425 0.00000 0.00000 0.00002 0.00002 2.05428 R4 4.34655 -0.00001 0.00000 0.00183 0.00183 4.34838 R5 4.75846 -0.00001 0.00000 0.00044 0.00044 4.75891 R6 2.05780 0.00001 0.00000 -0.00002 -0.00002 2.05777 R7 2.86181 0.00010 0.00000 0.00045 0.00045 2.86226 R8 2.61295 0.00000 0.00000 0.00011 0.00011 2.61306 R9 4.34994 0.00002 0.00000 -0.00171 -0.00171 4.34823 R10 4.75957 -0.00002 0.00000 -0.00079 -0.00079 4.75878 R11 2.05776 0.00000 0.00000 0.00002 0.00002 2.05778 R12 2.86213 0.00003 0.00000 0.00010 0.00010 2.86224 R13 2.05427 0.00000 0.00000 0.00000 0.00000 2.05428 R14 2.04360 0.00001 0.00000 -0.00002 -0.00002 2.04358 R15 2.61409 0.00006 0.00000 0.00018 0.00018 2.61427 R16 2.63272 0.00002 0.00000 -0.00059 -0.00059 2.63213 R17 4.41665 0.00004 0.00000 0.00598 0.00598 4.42263 R18 2.04373 -0.00005 0.00000 -0.00017 -0.00017 2.04356 R19 2.63190 0.00000 0.00000 0.00030 0.00030 2.63220 R20 2.07546 0.00001 0.00000 0.00007 0.00007 2.07553 R21 2.07630 0.00000 0.00000 -0.00001 -0.00001 2.07629 R22 2.94380 -0.00007 0.00000 -0.00027 -0.00026 2.94354 R23 2.07583 -0.00007 0.00000 -0.00032 -0.00032 2.07552 R24 2.07624 0.00001 0.00000 0.00005 0.00005 2.07629 R25 2.68343 0.00016 0.00000 0.00108 0.00108 2.68451 R26 2.68527 -0.00017 0.00000 -0.00107 -0.00107 2.68420 R27 2.08730 0.00000 0.00000 -0.00004 -0.00004 2.08726 R28 2.06645 -0.00001 0.00000 0.00009 0.00009 2.06654 A1 2.06869 0.00002 0.00000 0.00026 0.00026 2.06895 A2 2.09672 -0.00001 0.00000 -0.00005 -0.00005 2.09667 A3 2.09033 0.00000 0.00000 -0.00009 -0.00009 2.09024 A4 1.69851 0.00001 0.00000 -0.00013 -0.00013 1.69838 A5 2.13958 0.00001 0.00000 -0.00011 -0.00011 2.13947 A6 2.07680 0.00001 0.00000 0.00013 0.00013 2.07693 A7 2.10678 -0.00003 0.00000 -0.00070 -0.00070 2.10608 A8 1.73649 -0.00001 0.00000 -0.00020 -0.00020 1.73629 A9 1.64343 0.00000 0.00000 0.00058 0.00058 1.64401 A10 1.46444 0.00000 0.00000 0.00036 0.00036 1.46479 A11 1.44977 -0.00001 0.00000 0.00019 0.00019 1.44996 A12 2.02324 0.00001 0.00000 0.00046 0.00046 2.02370 A13 1.69841 0.00000 0.00000 -0.00001 -0.00001 1.69839 A14 2.13956 -0.00001 0.00000 -0.00007 -0.00007 2.13949 A15 2.07700 0.00000 0.00000 -0.00006 -0.00006 2.07694 A16 2.10584 -0.00001 0.00000 0.00026 0.00026 2.10610 A17 1.73583 0.00001 0.00000 0.00045 0.00045 1.73628 A18 1.64459 -0.00002 0.00000 -0.00060 -0.00060 1.64398 A19 1.46504 0.00000 0.00000 -0.00030 -0.00030 1.46475 A20 1.44981 0.00001 0.00000 0.00015 0.00015 1.44996 A21 2.02381 0.00001 0.00000 -0.00013 -0.00013 2.02368 A22 2.06892 0.00001 0.00000 0.00001 0.00001 2.06893 A23 2.09018 0.00000 0.00000 0.00007 0.00007 2.09025 A24 2.09675 0.00000 0.00000 -0.00007 -0.00006 2.09668 A25 1.86931 -0.00002 0.00000 -0.00098 -0.00098 1.86833 A26 1.78539 -0.00002 0.00000 -0.00080 -0.00080 1.78459 A27 2.22057 -0.00003 0.00000 0.00027 0.00027 2.22084 A28 2.03278 -0.00001 0.00000 -0.00007 -0.00007 2.03272 A29 1.90055 0.00006 0.00000 0.00105 0.00105 1.90160 A30 0.91709 0.00000 0.00000 -0.00036 -0.00036 0.91672 A31 1.81370 0.00000 0.00000 0.00156 0.00155 1.81526 A32 1.86739 0.00001 0.00000 0.00105 0.00105 1.86844 A33 1.78304 0.00006 0.00000 0.00168 0.00168 1.78472 A34 2.22051 0.00009 0.00000 0.00044 0.00044 2.22095 A35 1.90238 -0.00010 0.00000 -0.00095 -0.00095 1.90143 A36 2.03379 -0.00001 0.00000 -0.00113 -0.00113 2.03266 A37 1.92286 0.00001 0.00000 -0.00013 -0.00013 1.92273 A38 1.88576 0.00000 0.00000 0.00021 0.00021 1.88597 A39 1.96906 0.00002 0.00000 0.00013 0.00012 1.96918 A40 1.83813 0.00001 0.00000 0.00012 0.00012 1.83826 A41 1.93683 -0.00002 0.00000 -0.00017 -0.00017 1.93666 A42 1.90575 -0.00002 0.00000 -0.00014 -0.00014 1.90562 A43 1.96909 0.00000 0.00000 0.00009 0.00009 1.96918 A44 1.92214 0.00000 0.00000 0.00060 0.00060 1.92274 A45 1.88627 0.00001 0.00000 -0.00030 -0.00030 1.88597 A46 1.93681 0.00001 0.00000 -0.00014 -0.00014 1.93666 A47 1.90607 -0.00003 0.00000 -0.00045 -0.00045 1.90562 A48 1.83807 0.00001 0.00000 0.00019 0.00019 1.83826 A49 1.77558 0.00001 0.00000 -0.00250 -0.00250 1.77308 A50 1.84693 -0.00007 0.00000 0.00009 0.00009 1.84702 A51 1.84557 0.00013 0.00000 0.00163 0.00162 1.84719 A52 1.87235 -0.00002 0.00000 0.00020 0.00020 1.87255 A53 1.91760 0.00008 0.00000 0.00039 0.00039 1.91799 A54 1.91292 -0.00004 0.00000 -0.00083 -0.00082 1.91210 A55 1.91821 -0.00007 0.00000 -0.00031 -0.00031 1.91790 A56 1.91143 0.00006 0.00000 0.00090 0.00090 1.91234 A57 1.93042 -0.00001 0.00000 -0.00034 -0.00034 1.93008 D1 -1.15199 -0.00001 0.00000 -0.00042 -0.00041 -1.15241 D2 -1.20458 0.00000 0.00000 0.00039 0.00039 -1.20419 D3 -2.98713 -0.00001 0.00000 -0.00013 -0.00013 -2.98727 D4 0.58089 -0.00002 0.00000 0.00003 0.00003 0.58092 D5 1.73954 -0.00001 0.00000 0.00008 0.00008 1.73962 D6 1.68695 0.00001 0.00000 0.00088 0.00088 1.68783 D7 -0.09560 -0.00001 0.00000 0.00036 0.00036 -0.09524 D8 -2.81076 -0.00001 0.00000 0.00053 0.00053 -2.81024 D9 -0.00122 0.00000 0.00000 0.00121 0.00121 -0.00001 D10 2.89173 0.00000 0.00000 0.00126 0.00126 2.89299 D11 -2.89368 -0.00001 0.00000 0.00071 0.00071 -2.89298 D12 -0.00074 0.00000 0.00000 0.00076 0.00076 0.00003 D13 0.99797 0.00000 0.00000 -0.00140 -0.00140 0.99657 D14 -0.99946 -0.00005 0.00000 -0.00184 -0.00184 -1.00131 D15 3.11202 0.00002 0.00000 -0.00135 -0.00134 3.11068 D16 1.11459 -0.00003 0.00000 -0.00179 -0.00179 1.11280 D17 -1.12622 0.00003 0.00000 -0.00077 -0.00077 -1.12700 D18 -3.12366 -0.00002 0.00000 -0.00122 -0.00122 -3.12488 D19 2.43175 -0.00005 0.00000 0.00044 0.00043 2.43219 D20 -1.74513 -0.00003 0.00000 0.00081 0.00081 -1.74432 D21 0.29902 -0.00001 0.00000 0.00118 0.00118 0.30020 D22 -0.54767 0.00002 0.00000 -0.00279 -0.00279 -0.55045 D23 -2.72228 0.00000 0.00000 -0.00312 -0.00312 -2.72540 D24 1.56160 -0.00001 0.00000 -0.00350 -0.00350 1.55810 D25 1.21608 0.00002 0.00000 -0.00271 -0.00271 1.21336 D26 -0.95853 0.00000 0.00000 -0.00305 -0.00305 -0.96158 D27 -2.95784 -0.00001 0.00000 -0.00342 -0.00343 -2.96127 D28 1.61610 0.00002 0.00000 -0.00297 -0.00297 1.61313 D29 -0.55851 0.00000 0.00000 -0.00330 -0.00331 -0.56182 D30 -2.55782 -0.00001 0.00000 -0.00368 -0.00368 -2.56150 D31 3.00792 0.00001 0.00000 -0.00256 -0.00256 3.00536 D32 0.83331 -0.00001 0.00000 -0.00290 -0.00290 0.83041 D33 -1.16600 -0.00002 0.00000 -0.00327 -0.00327 -1.16927 D34 1.15292 -0.00002 0.00000 -0.00050 -0.00051 1.15241 D35 -1.73907 -0.00002 0.00000 -0.00058 -0.00058 -1.73965 D36 1.20374 0.00001 0.00000 0.00051 0.00051 1.20425 D37 -1.68825 0.00001 0.00000 0.00044 0.00044 -1.68781 D38 2.98727 0.00000 0.00000 0.00001 0.00001 2.98728 D39 0.09529 -0.00001 0.00000 -0.00007 -0.00007 0.09522 D40 -0.58105 0.00001 0.00000 0.00016 0.00016 -0.58089 D41 2.81015 0.00001 0.00000 0.00008 0.00008 2.81023 D42 -0.99539 0.00003 0.00000 -0.00114 -0.00114 -0.99652 D43 1.00234 -0.00005 0.00000 -0.00107 -0.00107 1.00126 D44 -3.10945 0.00003 0.00000 -0.00119 -0.00119 -3.11064 D45 -1.11173 -0.00005 0.00000 -0.00112 -0.00113 -1.11285 D46 1.12806 0.00002 0.00000 -0.00100 -0.00100 1.12706 D47 3.12578 -0.00006 0.00000 -0.00093 -0.00093 3.12485 D48 2.72852 -0.00002 0.00000 -0.00318 -0.00318 2.72534 D49 -1.55518 0.00000 0.00000 -0.00299 -0.00299 -1.55817 D50 0.55334 -0.00002 0.00000 -0.00294 -0.00294 0.55040 D51 0.96436 0.00000 0.00000 -0.00284 -0.00284 0.96152 D52 2.96385 0.00001 0.00000 -0.00265 -0.00265 2.96120 D53 -1.21082 0.00000 0.00000 -0.00260 -0.00260 -1.21342 D54 0.56498 -0.00001 0.00000 -0.00325 -0.00325 0.56173 D55 2.56447 0.00001 0.00000 -0.00306 -0.00306 2.56141 D56 -1.61020 -0.00001 0.00000 -0.00302 -0.00302 -1.61321 D57 -0.82743 -0.00001 0.00000 -0.00302 -0.00302 -0.83045 D58 1.17206 0.00001 0.00000 -0.00283 -0.00283 1.16923 D59 -3.00261 -0.00001 0.00000 -0.00278 -0.00278 -3.00539 D60 1.28072 -0.00005 0.00000 -0.00020 -0.00020 1.28051 D61 -2.44777 0.00001 0.00000 0.00273 0.00272 -2.44505 D62 -0.00145 -0.00002 0.00000 0.00142 0.00142 -0.00003 D63 1.76998 0.00002 0.00000 0.00310 0.00310 1.77308 D64 -1.91723 -0.00005 0.00000 -0.00058 -0.00058 -1.91781 D65 -1.77596 0.00002 0.00000 0.00297 0.00297 -1.77299 D66 -0.00453 0.00006 0.00000 0.00465 0.00465 0.00012 D67 2.59144 -0.00002 0.00000 0.00097 0.00098 2.59242 D68 1.91712 -0.00002 0.00000 0.00050 0.00051 1.91762 D69 -2.59463 0.00001 0.00000 0.00218 0.00218 -2.59245 D70 0.00134 -0.00006 0.00000 -0.00150 -0.00149 -0.00015 D71 2.16453 0.00001 0.00000 -0.00333 -0.00333 2.16120 D72 -2.46666 -0.00001 0.00000 -0.00450 -0.00450 -2.47116 D73 0.19013 0.00002 0.00000 -0.00226 -0.00226 0.18787 D74 -0.42438 -0.00001 0.00000 -0.00165 -0.00165 -0.42603 D75 0.34437 0.00000 0.00000 -0.00299 -0.00298 0.34139 D76 -2.16388 0.00003 0.00000 0.00278 0.00278 -2.16110 D77 -0.19203 0.00004 0.00000 0.00438 0.00438 -0.18766 D78 2.46949 0.00001 0.00000 0.00169 0.00169 2.47119 D79 -0.00394 0.00001 0.00000 0.00398 0.00398 0.00004 D80 2.16262 0.00001 0.00000 0.00473 0.00473 2.16735 D81 -2.10188 0.00001 0.00000 0.00461 0.00461 -2.09728 D82 -2.17146 0.00000 0.00000 0.00419 0.00419 -2.16727 D83 -0.00490 0.00000 0.00000 0.00494 0.00494 0.00004 D84 2.01378 0.00000 0.00000 0.00482 0.00482 2.01860 D85 2.09313 0.00000 0.00000 0.00423 0.00423 2.09736 D86 -2.02349 0.00001 0.00000 0.00498 0.00498 -2.01851 D87 -0.00481 0.00000 0.00000 0.00485 0.00485 0.00005 D88 0.61732 -0.00001 0.00000 0.00251 0.00250 0.61983 D89 -1.57573 -0.00002 0.00000 0.00205 0.00205 -1.57368 D90 2.64704 0.00001 0.00000 0.00255 0.00255 2.64959 D91 -0.30753 0.00001 0.00000 0.00508 0.00508 -0.30244 D92 1.77713 -0.00004 0.00000 0.00505 0.00504 1.78217 D93 -2.38146 -0.00002 0.00000 0.00434 0.00434 -2.37712 D94 0.30812 -0.00002 0.00000 -0.00574 -0.00574 0.30238 D95 -1.77615 -0.00006 0.00000 -0.00615 -0.00615 -1.78230 D96 2.38301 -0.00005 0.00000 -0.00611 -0.00611 2.37689 Item Value Threshold Converged? Maximum Force 0.000173 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.009995 0.001800 NO RMS Displacement 0.002109 0.001200 NO Predicted change in Energy=-1.553188D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.777360 0.705662 1.531158 2 6 0 -1.105139 1.366369 0.361508 3 6 0 -1.105062 -1.366425 0.361434 4 6 0 -0.777313 -0.705768 1.531123 5 6 0 0.714083 0.691748 -0.875514 6 1 0 0.382844 1.346269 -1.670083 7 6 0 0.714040 -0.691665 -0.875537 8 1 0 0.382888 -1.346226 -1.670097 9 1 0 -0.967879 -2.445370 0.308304 10 1 0 -0.968012 2.445324 0.308451 11 6 0 -2.117022 -0.778860 -0.600235 12 1 0 -1.950126 -1.171747 -1.612211 13 1 0 -3.113055 -1.139956 -0.309162 14 6 0 -2.117092 0.778792 -0.600178 15 1 0 -1.950277 1.171770 -1.612126 16 1 0 -3.113144 1.139776 -0.309032 17 1 0 -0.306919 -1.245400 2.349206 18 1 0 -0.306977 1.245274 2.349262 19 8 0 1.781035 1.144108 -0.102822 20 8 0 1.781174 -1.143905 -0.102956 21 6 0 2.580702 0.000031 0.161142 22 1 0 3.466263 0.000036 -0.498989 23 1 0 2.884277 0.000114 1.211727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382771 0.000000 3 C 2.401913 2.732794 0.000000 4 C 1.411429 2.401920 1.382772 0.000000 5 C 2.831372 2.301066 3.012541 3.157406 0.000000 6 H 3.464736 2.518305 3.701302 3.975492 1.081414 7 C 3.157368 3.012507 2.300984 2.831315 1.383413 8 H 3.975482 3.701326 2.518238 3.464688 2.212327 9 H 3.385361 3.814581 1.088928 2.134905 3.751257 10 H 2.134897 1.088926 3.814580 3.385361 2.703007 11 C 2.922557 2.559467 1.514630 2.518502 3.202128 12 H 3.844582 3.324395 2.155761 3.387207 3.333668 13 H 3.499794 3.280730 2.129090 3.005139 4.280523 14 C 2.518496 1.514641 2.559464 2.922562 2.845863 15 H 3.387215 2.155773 3.324419 3.844607 2.805678 16 H 3.005103 2.129097 3.280696 3.499759 3.894778 17 H 2.167293 3.377786 2.145441 1.087076 3.897924 18 H 1.087076 2.145435 3.377776 2.167287 3.427555 19 O 3.067167 2.931723 3.853293 3.554851 1.392864 20 O 3.554902 3.853311 2.931814 3.067252 2.259458 21 C 3.694785 3.936044 3.936010 3.694762 2.244414 22 H 4.756862 4.848199 4.848149 4.756832 2.862644 23 H 3.742648 4.301739 4.301773 3.742662 3.089446 6 7 8 9 10 6 H 0.000000 7 C 2.212277 0.000000 8 H 2.692495 1.081405 0.000000 9 H 4.484974 2.702926 2.635671 0.000000 10 H 2.635779 3.751243 4.485023 4.890694 0.000000 11 C 3.451099 2.845752 2.777780 2.218835 3.541369 12 H 3.433147 2.805520 2.340245 2.505055 4.211495 13 H 4.500525 3.894663 3.757168 2.585952 4.223373 14 C 2.777842 3.202089 3.451134 3.541362 2.218855 15 H 2.340356 3.333697 3.433267 4.211515 2.505074 16 H 3.757264 4.280472 4.500550 4.223333 2.585987 17 H 4.831894 3.427528 4.079314 2.458064 4.268860 18 H 4.079360 3.897888 4.831877 4.268859 2.458047 19 O 2.110003 2.259565 3.257750 4.539814 3.069132 20 O 3.257634 1.392902 2.109992 3.069241 4.539807 21 C 3.161695 2.244454 3.161682 4.312084 4.312137 22 H 3.562481 2.862686 3.562459 5.127704 5.127786 23 H 4.046495 3.089524 4.046540 4.651416 4.651353 11 12 13 14 15 11 C 0.000000 12 H 1.098321 0.000000 13 H 1.098724 1.746811 0.000000 14 C 1.557652 2.203789 2.181335 0.000000 15 H 2.203789 2.343517 2.897213 1.098316 0.000000 16 H 2.181336 2.897244 2.279732 1.098725 1.746808 17 H 3.491896 4.289333 3.866839 4.009108 4.922955 18 H 4.009104 4.922925 4.542093 3.491893 4.289338 19 O 4.374938 4.643598 5.404780 3.946671 4.025103 20 O 3.946705 4.025074 4.898573 4.374982 4.643670 21 C 4.822342 5.004622 5.825772 4.822379 5.004719 22 H 5.638262 5.652397 6.680048 5.638311 5.652516 23 H 5.376151 5.720081 6.291331 5.376153 5.720125 16 17 18 19 20 16 H 0.000000 17 H 4.542048 0.000000 18 H 3.866811 2.490674 0.000000 19 O 4.898524 4.010205 3.222227 0.000000 20 O 5.404815 3.222349 4.010228 2.288014 0.000000 21 C 5.825802 3.831067 3.831082 1.420583 1.420417 22 H 6.680096 4.888786 4.888813 2.075052 2.074841 23 H 6.291311 3.609556 3.609503 2.062499 2.062525 21 22 23 21 C 0.000000 22 H 1.104533 0.000000 23 H 1.093566 1.807003 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.813468 0.705785 1.466665 2 6 0 -1.102833 1.366410 0.286878 3 6 0 -1.102825 -1.366384 0.287016 4 6 0 -0.813457 -0.705644 1.466739 5 6 0 0.755822 0.691651 -0.889984 6 1 0 0.450743 1.346118 -1.695002 7 6 0 0.755744 -0.691762 -0.889902 8 1 0 0.450717 -1.346377 -1.694809 9 1 0 -0.964007 -2.445337 0.238479 10 1 0 -0.964019 2.445357 0.238248 11 6 0 -2.082804 -0.778870 -0.707254 12 1 0 -1.882938 -1.171839 -1.713205 13 1 0 -3.087826 -1.139920 -0.448857 14 6 0 -2.082836 0.778782 -0.707318 15 1 0 -1.883031 1.171678 -1.713304 16 1 0 -3.087861 1.139812 -0.448904 17 1 0 -0.370061 -1.245224 2.299798 18 1 0 -0.370057 1.245450 2.299662 19 8 0 1.796967 1.144046 -0.082873 20 8 0 1.797051 -1.143968 -0.082828 21 6 0 2.587551 -0.000029 0.207169 22 1 0 3.494210 -0.000097 -0.423672 23 1 0 2.856633 0.000128 1.267113 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9535200 0.9991046 0.9274612 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 649.1542828816 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= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\Zinan_Wang_EX2_TS_ENDO_OPT_B3LYP_chris.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000086 -0.000060 0.000021 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.490586504 A.U. after 9 cycles NFock= 9 Conv=0.34D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002181 0.000003834 -0.000001075 2 6 -0.000005312 -0.000004164 -0.000002309 3 6 0.000004628 0.000000423 -0.000002239 4 6 -0.000007119 -0.000002398 0.000000482 5 6 -0.000025086 0.000008855 -0.000005477 6 1 -0.000001985 0.000001037 0.000007538 7 6 0.000028929 0.000014759 0.000016621 8 1 -0.000002153 0.000002777 -0.000000285 9 1 0.000000156 0.000000569 -0.000000894 10 1 0.000000147 -0.000000176 -0.000002788 11 6 0.000000995 -0.000002032 -0.000000794 12 1 0.000000485 -0.000000925 -0.000000403 13 1 0.000000463 -0.000001463 -0.000002156 14 6 0.000005058 0.000004465 0.000004838 15 1 0.000001737 0.000001491 -0.000002839 16 1 0.000000792 0.000001167 -0.000002002 17 1 -0.000001538 -0.000000053 -0.000000146 18 1 -0.000001899 0.000000192 0.000000407 19 8 0.000027995 -0.000035618 -0.000015522 20 8 -0.000025103 -0.000048388 0.000002544 21 6 0.000003067 0.000052335 0.000003589 22 1 0.000002930 0.000012816 0.000002539 23 1 -0.000005006 -0.000009502 0.000000370 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052335 RMS 0.000012477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000034979 RMS 0.000004643 Search for a saddle point. Step number 14 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 5 6 7 8 9 10 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02779 0.00012 0.00190 0.00370 0.00452 Eigenvalues --- 0.00739 0.01036 0.01181 0.01210 0.01231 Eigenvalues --- 0.01559 0.01692 0.01911 0.02059 0.02811 Eigenvalues --- 0.03041 0.03264 0.03467 0.03520 0.03828 Eigenvalues --- 0.03994 0.05168 0.05510 0.05990 0.06248 Eigenvalues --- 0.06458 0.06881 0.07471 0.07931 0.08389 Eigenvalues --- 0.09075 0.09632 0.10069 0.10976 0.11550 Eigenvalues --- 0.11656 0.12031 0.13470 0.15943 0.18131 Eigenvalues --- 0.22121 0.23149 0.24448 0.25838 0.26649 Eigenvalues --- 0.27466 0.28844 0.29266 0.29873 0.30270 Eigenvalues --- 0.31585 0.32745 0.33002 0.33669 0.34705 Eigenvalues --- 0.35129 0.35164 0.35970 0.36055 0.37438 Eigenvalues --- 0.42372 0.45228 0.47298 Eigenvectors required to have negative eigenvalues: R9 R4 D69 D67 D78 1 0.49781 0.47301 -0.22142 0.20569 0.19298 R5 D72 D63 R10 D65 1 0.17858 -0.17694 -0.17675 0.16086 0.15193 RFO step: Lambda0=7.807731371D-11 Lambda=-1.10695184D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00148771 RMS(Int)= 0.00000185 Iteration 2 RMS(Cart)= 0.00000220 RMS(Int)= 0.00000059 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000059 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61306 0.00000 0.00000 0.00003 0.00003 2.61308 R2 2.66722 0.00000 0.00000 0.00001 0.00001 2.66722 R3 2.05428 0.00000 0.00000 0.00001 0.00001 2.05428 R4 4.34838 0.00000 0.00000 -0.00049 -0.00049 4.34789 R5 4.75891 0.00000 0.00000 0.00017 0.00017 4.75907 R6 2.05777 0.00000 0.00000 -0.00001 -0.00001 2.05776 R7 2.86226 -0.00001 0.00000 0.00000 0.00000 2.86226 R8 2.61306 0.00000 0.00000 0.00001 0.00001 2.61307 R9 4.34823 0.00000 0.00000 0.00051 0.00051 4.34874 R10 4.75878 0.00000 0.00000 -0.00063 -0.00063 4.75815 R11 2.05778 0.00000 0.00000 0.00000 0.00000 2.05778 R12 2.86224 0.00000 0.00000 0.00000 0.00000 2.86223 R13 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R14 2.04358 0.00000 0.00000 -0.00004 -0.00004 2.04354 R15 2.61427 0.00000 0.00000 -0.00002 -0.00002 2.61425 R16 2.63213 0.00000 0.00000 0.00008 0.00008 2.63221 R17 4.42263 0.00000 0.00000 0.00364 0.00364 4.42628 R18 2.04356 0.00000 0.00000 0.00001 0.00001 2.04357 R19 2.63220 0.00000 0.00000 -0.00029 -0.00029 2.63191 R20 2.07553 0.00000 0.00000 0.00004 0.00004 2.07556 R21 2.07629 0.00000 0.00000 -0.00001 -0.00001 2.07628 R22 2.94354 0.00000 0.00000 -0.00001 -0.00001 2.94353 R23 2.07552 0.00000 0.00000 -0.00002 -0.00002 2.07550 R24 2.07629 0.00000 0.00000 0.00001 0.00001 2.07630 R25 2.68451 -0.00003 0.00000 -0.00041 -0.00041 2.68410 R26 2.68420 0.00003 0.00000 0.00059 0.00059 2.68479 R27 2.08726 0.00000 0.00000 -0.00002 -0.00002 2.08724 R28 2.06654 0.00000 0.00000 0.00002 0.00002 2.06656 A1 2.06895 0.00000 0.00000 -0.00009 -0.00010 2.06885 A2 2.09667 0.00000 0.00000 0.00012 0.00012 2.09680 A3 2.09024 0.00000 0.00000 0.00002 0.00003 2.09026 A4 1.69838 0.00000 0.00000 0.00033 0.00033 1.69871 A5 2.13947 0.00000 0.00000 0.00038 0.00038 2.13985 A6 2.07693 0.00000 0.00000 0.00008 0.00008 2.07701 A7 2.10608 0.00000 0.00000 -0.00044 -0.00044 2.10564 A8 1.73629 0.00000 0.00000 -0.00028 -0.00028 1.73601 A9 1.64401 0.00000 0.00000 0.00053 0.00053 1.64454 A10 1.46479 0.00000 0.00000 0.00019 0.00019 1.46499 A11 1.44996 0.00000 0.00000 0.00007 0.00007 1.45003 A12 2.02370 0.00000 0.00000 0.00011 0.00011 2.02381 A13 1.69839 0.00000 0.00000 -0.00014 -0.00014 1.69826 A14 2.13949 0.00000 0.00000 -0.00014 -0.00014 2.13935 A15 2.07694 0.00000 0.00000 -0.00005 -0.00005 2.07689 A16 2.10610 0.00000 0.00000 0.00034 0.00034 2.10643 A17 1.73628 0.00000 0.00000 0.00022 0.00022 1.73651 A18 1.64398 0.00000 0.00000 -0.00053 -0.00053 1.64345 A19 1.46475 0.00000 0.00000 -0.00020 -0.00020 1.46455 A20 1.44996 0.00000 0.00000 -0.00015 -0.00015 1.44980 A21 2.02368 0.00000 0.00000 -0.00010 -0.00010 2.02358 A22 2.06893 0.00000 0.00000 0.00008 0.00008 2.06901 A23 2.09025 0.00000 0.00000 -0.00002 -0.00002 2.09023 A24 2.09668 0.00000 0.00000 -0.00011 -0.00011 2.09657 A25 1.86833 0.00000 0.00000 0.00027 0.00027 1.86860 A26 1.78459 0.00001 0.00000 -0.00012 -0.00012 1.78447 A27 2.22084 0.00001 0.00000 0.00008 0.00008 2.22092 A28 2.03272 0.00000 0.00000 -0.00024 -0.00024 2.03247 A29 1.90160 -0.00001 0.00000 -0.00012 -0.00012 1.90148 A30 0.91672 0.00000 0.00000 -0.00029 -0.00029 0.91643 A31 1.81526 0.00000 0.00000 0.00082 0.00082 1.81608 A32 1.86844 0.00000 0.00000 -0.00027 -0.00027 1.86817 A33 1.78472 0.00000 0.00000 0.00055 0.00055 1.78527 A34 2.22095 -0.00001 0.00000 -0.00016 -0.00016 2.22079 A35 1.90143 0.00001 0.00000 0.00030 0.00030 1.90172 A36 2.03266 0.00000 0.00000 0.00007 0.00007 2.03272 A37 1.92273 0.00000 0.00000 -0.00012 -0.00012 1.92261 A38 1.88597 0.00000 0.00000 0.00021 0.00021 1.88618 A39 1.96918 0.00000 0.00000 -0.00004 -0.00004 1.96914 A40 1.83826 0.00000 0.00000 -0.00010 -0.00010 1.83816 A41 1.93666 0.00000 0.00000 0.00003 0.00003 1.93669 A42 1.90562 0.00000 0.00000 0.00002 0.00002 1.90564 A43 1.96918 0.00000 0.00000 0.00004 0.00004 1.96921 A44 1.92274 0.00000 0.00000 0.00020 0.00020 1.92294 A45 1.88597 0.00000 0.00000 -0.00024 -0.00024 1.88573 A46 1.93666 0.00000 0.00000 -0.00004 -0.00004 1.93662 A47 1.90562 0.00000 0.00000 -0.00005 -0.00005 1.90557 A48 1.83826 0.00000 0.00000 0.00008 0.00008 1.83834 A49 1.77308 0.00000 0.00000 -0.00177 -0.00177 1.77131 A50 1.84702 0.00001 0.00000 0.00046 0.00046 1.84748 A51 1.84719 -0.00002 0.00000 -0.00002 -0.00002 1.84717 A52 1.87255 0.00000 0.00000 0.00013 0.00013 1.87268 A53 1.91799 -0.00001 0.00000 -0.00013 -0.00013 1.91786 A54 1.91210 0.00001 0.00000 0.00036 0.00036 1.91246 A55 1.91790 0.00001 0.00000 0.00015 0.00015 1.91805 A56 1.91234 -0.00001 0.00000 -0.00045 -0.00045 1.91189 A57 1.93008 0.00000 0.00000 -0.00005 -0.00005 1.93002 D1 -1.15241 0.00000 0.00000 -0.00032 -0.00032 -1.15273 D2 -1.20419 0.00000 0.00000 0.00038 0.00038 -1.20382 D3 -2.98727 0.00000 0.00000 -0.00022 -0.00022 -2.98748 D4 0.58092 0.00000 0.00000 0.00041 0.00041 0.58134 D5 1.73962 0.00000 0.00000 -0.00008 -0.00008 1.73954 D6 1.68783 0.00000 0.00000 0.00062 0.00062 1.68845 D7 -0.09524 0.00000 0.00000 0.00002 0.00002 -0.09522 D8 -2.81024 0.00000 0.00000 0.00066 0.00066 -2.80958 D9 -0.00001 0.00000 0.00000 0.00091 0.00091 0.00090 D10 2.89299 0.00000 0.00000 0.00066 0.00066 2.89365 D11 -2.89298 0.00000 0.00000 0.00065 0.00065 -2.89232 D12 0.00003 0.00000 0.00000 0.00041 0.00041 0.00043 D13 0.99657 0.00000 0.00000 -0.00166 -0.00166 0.99492 D14 -1.00131 0.00000 0.00000 -0.00157 -0.00157 -1.00288 D15 3.11068 0.00000 0.00000 -0.00156 -0.00156 3.10912 D16 1.11280 0.00000 0.00000 -0.00147 -0.00147 1.11133 D17 -1.12700 0.00000 0.00000 -0.00137 -0.00137 -1.12837 D18 -3.12488 0.00000 0.00000 -0.00128 -0.00128 -3.12616 D19 2.43219 0.00000 0.00000 0.00071 0.00071 2.43290 D20 -1.74432 0.00000 0.00000 0.00103 0.00103 -1.74329 D21 0.30020 0.00000 0.00000 0.00110 0.00110 0.30130 D22 -0.55045 0.00000 0.00000 -0.00292 -0.00292 -0.55338 D23 -2.72540 0.00000 0.00000 -0.00305 -0.00305 -2.72845 D24 1.55810 0.00000 0.00000 -0.00312 -0.00312 1.55498 D25 1.21336 0.00000 0.00000 -0.00229 -0.00229 1.21107 D26 -0.96158 0.00000 0.00000 -0.00241 -0.00241 -0.96400 D27 -2.96127 0.00000 0.00000 -0.00249 -0.00249 -2.96375 D28 1.61313 0.00000 0.00000 -0.00254 -0.00254 1.61060 D29 -0.56182 0.00000 0.00000 -0.00266 -0.00266 -0.56448 D30 -2.56150 0.00000 0.00000 -0.00274 -0.00274 -2.56423 D31 3.00536 0.00000 0.00000 -0.00231 -0.00231 3.00305 D32 0.83041 0.00000 0.00000 -0.00243 -0.00243 0.82798 D33 -1.16927 0.00000 0.00000 -0.00251 -0.00251 -1.17178 D34 1.15241 0.00000 0.00000 -0.00044 -0.00044 1.15197 D35 -1.73965 0.00000 0.00000 -0.00021 -0.00021 -1.73985 D36 1.20425 0.00000 0.00000 0.00014 0.00014 1.20439 D37 -1.68781 0.00000 0.00000 0.00038 0.00038 -1.68743 D38 2.98728 0.00000 0.00000 -0.00028 -0.00028 2.98700 D39 0.09522 0.00000 0.00000 -0.00004 -0.00004 0.09517 D40 -0.58089 0.00000 0.00000 0.00019 0.00019 -0.58070 D41 2.81023 0.00000 0.00000 0.00043 0.00043 2.81066 D42 -0.99652 0.00000 0.00000 -0.00159 -0.00159 -0.99811 D43 1.00126 0.00001 0.00000 -0.00112 -0.00112 1.00014 D44 -3.11064 0.00000 0.00000 -0.00155 -0.00155 -3.11219 D45 -1.11285 0.00001 0.00000 -0.00108 -0.00108 -1.11393 D46 1.12706 0.00000 0.00000 -0.00137 -0.00137 1.12570 D47 3.12485 0.00001 0.00000 -0.00090 -0.00090 3.12395 D48 2.72534 0.00000 0.00000 -0.00279 -0.00279 2.72255 D49 -1.55817 0.00000 0.00000 -0.00286 -0.00286 -1.56102 D50 0.55040 0.00000 0.00000 -0.00271 -0.00271 0.54768 D51 0.96152 0.00000 0.00000 -0.00237 -0.00237 0.95915 D52 2.96120 0.00000 0.00000 -0.00243 -0.00243 2.95877 D53 -1.21342 0.00000 0.00000 -0.00229 -0.00229 -1.21571 D54 0.56173 0.00000 0.00000 -0.00261 -0.00261 0.55911 D55 2.56141 0.00000 0.00000 -0.00268 -0.00268 2.55873 D56 -1.61321 0.00000 0.00000 -0.00253 -0.00253 -1.61575 D57 -0.83045 0.00000 0.00000 -0.00233 -0.00233 -0.83277 D58 1.16923 0.00000 0.00000 -0.00239 -0.00239 1.16684 D59 -3.00539 0.00000 0.00000 -0.00225 -0.00225 -3.00764 D60 1.28051 0.00000 0.00000 0.00226 0.00226 1.28277 D61 -2.44505 -0.00001 0.00000 0.00161 0.00161 -2.44343 D62 -0.00003 0.00000 0.00000 0.00188 0.00188 0.00185 D63 1.77308 0.00000 0.00000 0.00079 0.00079 1.77387 D64 -1.91781 0.00000 0.00000 0.00123 0.00123 -1.91657 D65 -1.77299 0.00000 0.00000 0.00116 0.00116 -1.77183 D66 0.00012 0.00000 0.00000 0.00008 0.00008 0.00020 D67 2.59242 0.00000 0.00000 0.00052 0.00052 2.59294 D68 1.91762 0.00001 0.00000 0.00181 0.00181 1.91943 D69 -2.59245 0.00000 0.00000 0.00072 0.00072 -2.59173 D70 -0.00015 0.00000 0.00000 0.00117 0.00117 0.00101 D71 2.16120 0.00000 0.00000 -0.00192 -0.00192 2.15927 D72 -2.47116 0.00000 0.00000 -0.00166 -0.00166 -2.47282 D73 0.18787 0.00000 0.00000 -0.00212 -0.00212 0.18575 D74 -0.42603 0.00000 0.00000 -0.00145 -0.00145 -0.42748 D75 0.34139 0.00000 0.00000 -0.00344 -0.00344 0.33795 D76 -2.16110 0.00000 0.00000 0.00031 0.00031 -2.16079 D77 -0.18766 0.00000 0.00000 0.00038 0.00038 -0.18728 D78 2.47119 0.00000 0.00000 0.00068 0.00068 2.47186 D79 0.00004 0.00000 0.00000 0.00376 0.00376 0.00380 D80 2.16735 0.00000 0.00000 0.00402 0.00402 2.17137 D81 -2.09728 0.00000 0.00000 0.00407 0.00407 -2.09320 D82 -2.16727 0.00000 0.00000 0.00392 0.00392 -2.16335 D83 0.00004 0.00000 0.00000 0.00419 0.00419 0.00423 D84 2.01860 0.00000 0.00000 0.00424 0.00424 2.02284 D85 2.09736 0.00000 0.00000 0.00401 0.00401 2.10137 D86 -2.01851 0.00000 0.00000 0.00428 0.00428 -2.01423 D87 0.00005 0.00000 0.00000 0.00433 0.00433 0.00437 D88 0.61983 0.00000 0.00000 0.00220 0.00220 0.62203 D89 -1.57368 0.00000 0.00000 0.00204 0.00204 -1.57165 D90 2.64959 0.00000 0.00000 0.00207 0.00206 2.65166 D91 -0.30244 0.00000 0.00000 0.00235 0.00235 -0.30009 D92 1.78217 0.00001 0.00000 0.00254 0.00254 1.78471 D93 -2.37712 0.00001 0.00000 0.00262 0.00262 -2.37450 D94 0.30238 0.00000 0.00000 -0.00171 -0.00171 0.30066 D95 -1.78230 0.00000 0.00000 -0.00172 -0.00172 -1.78402 D96 2.37689 0.00000 0.00000 -0.00146 -0.00146 2.37543 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.007704 0.001800 NO RMS Displacement 0.001488 0.001200 NO Predicted change in Energy=-5.528289D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.776389 0.705538 1.531013 2 6 0 -1.104165 1.366329 0.361393 3 6 0 -1.105665 -1.366457 0.361438 4 6 0 -0.777723 -0.705895 1.531132 5 6 0 0.713657 0.690787 -0.876698 6 1 0 0.381760 1.344299 -1.671793 7 6 0 0.714354 -0.692615 -0.875181 8 1 0 0.383239 -1.348102 -1.668996 9 1 0 -0.969229 -2.445510 0.308525 10 1 0 -0.966262 2.445165 0.308039 11 6 0 -2.116453 -0.778382 -0.601151 12 1 0 -1.947398 -1.169809 -1.613354 13 1 0 -3.112772 -1.140620 -0.312504 14 6 0 -2.117667 0.779263 -0.598975 15 1 0 -1.953506 1.173691 -1.610783 16 1 0 -3.113306 1.139069 -0.304956 17 1 0 -0.307955 -1.245879 2.349347 18 1 0 -0.305257 1.244804 2.348917 19 8 0 1.781269 1.144432 -0.105594 20 8 0 1.781428 -1.143763 -0.102156 21 6 0 2.580480 0.001017 0.161419 22 1 0 3.467139 0.000273 -0.497215 23 1 0 2.882349 0.002316 1.212505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382784 0.000000 3 C 2.401976 2.732786 0.000000 4 C 1.411433 2.401867 1.382777 0.000000 5 C 2.831524 2.300805 3.012501 3.157939 0.000000 6 H 3.465154 2.518393 3.700630 3.975730 1.081393 7 C 3.157042 3.012537 2.301252 2.831398 1.383403 8 H 3.975202 3.701755 2.517903 3.464259 2.212234 9 H 3.385375 3.814592 1.088931 2.134878 3.751428 10 H 2.134952 1.088922 3.814544 3.385363 2.702512 11 C 2.922997 2.559493 1.514629 2.518746 3.200610 12 H 3.843857 3.323050 2.155688 3.386909 3.329518 13 H 3.502219 3.282291 2.129243 3.006732 4.279477 14 C 2.518196 1.514641 2.559424 2.922071 2.846287 15 H 3.387573 2.155914 3.325784 3.845378 2.808173 16 H 3.003316 2.128923 3.279079 3.497149 3.895316 17 H 2.167285 3.377801 2.145381 1.087079 3.898940 18 H 1.087079 2.145524 3.377781 2.167307 3.427785 19 O 3.068017 2.931390 3.854487 3.556828 1.392907 20 O 3.553812 3.852543 2.932545 3.067346 2.259563 21 C 3.693332 3.934549 3.936706 3.695046 2.244659 22 H 4.755905 4.847694 4.849306 4.757281 2.863997 23 H 3.739295 4.298514 4.301408 3.741552 3.089011 6 7 8 9 10 6 H 0.000000 7 C 2.212291 0.000000 8 H 2.692403 1.081408 0.000000 9 H 4.484360 2.703378 2.635159 0.000000 10 H 2.636058 3.751019 4.485387 4.890676 0.000000 11 C 3.448640 2.845333 2.777289 2.218771 3.541302 12 H 3.427700 2.803130 2.338109 2.505563 4.209800 13 H 4.498249 3.894125 3.755690 2.585187 4.224978 14 C 2.778010 3.203601 3.453282 3.541415 2.218927 15 H 2.342284 3.337916 3.438489 4.213212 2.504630 16 H 3.758437 4.281496 4.502494 4.221685 2.586783 17 H 4.832628 3.427652 4.078637 2.457916 4.268971 18 H 4.080196 3.897179 4.831233 4.268779 2.458247 19 O 2.109870 2.259494 3.257521 4.541411 3.067886 20 O 3.257804 1.392749 2.109900 3.070719 4.538553 21 C 3.162190 2.244569 3.162026 4.313648 4.309841 22 H 3.564492 2.863699 3.563934 5.129564 5.126497 23 H 4.046362 3.088942 4.046261 4.652277 4.647298 11 12 13 14 15 11 C 0.000000 12 H 1.098340 0.000000 13 H 1.098719 1.746756 0.000000 14 C 1.557647 2.203823 2.181341 0.000000 15 H 2.203746 2.343509 2.895766 1.098307 0.000000 16 H 2.181299 2.898649 2.279702 1.098729 1.746859 17 H 3.492084 4.289121 3.868272 4.008597 4.923899 18 H 4.009565 4.922050 4.544838 3.491650 4.289639 19 O 4.374360 4.640260 5.405175 3.946957 4.026784 20 O 3.946641 4.023499 4.898719 4.375819 4.647180 21 C 4.821841 5.002232 5.825895 4.822493 5.007283 22 H 5.638581 5.650846 6.680642 5.639790 5.656883 23 H 5.374649 5.717151 6.290741 5.374501 5.720889 16 17 18 19 20 16 H 0.000000 17 H 4.539084 0.000000 18 H 3.865146 2.490684 0.000000 19 O 4.898636 4.013126 3.223087 0.000000 20 O 5.404708 3.222703 4.008399 2.288198 0.000000 21 C 5.825106 3.832080 3.828789 1.420364 1.420731 22 H 6.681023 4.889494 4.886747 2.074759 2.075214 23 H 6.288304 3.609493 3.605002 2.062570 2.062488 21 22 23 21 C 0.000000 22 H 1.104520 0.000000 23 H 1.093576 1.806967 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.812650 0.704280 1.467362 2 6 0 -1.101786 1.366212 0.288235 3 6 0 -1.103734 -1.366572 0.285697 4 6 0 -0.814219 -0.707152 1.466129 5 6 0 0.755550 0.691457 -0.890203 6 1 0 0.450013 1.345766 -1.695148 7 6 0 0.755971 -0.691945 -0.889946 8 1 0 0.450958 -1.346637 -1.694800 9 1 0 -0.965813 -2.445603 0.236287 10 1 0 -0.962030 2.445070 0.240432 11 6 0 -2.082315 -0.777415 -0.708976 12 1 0 -1.880221 -1.167942 -1.715454 13 1 0 -3.087623 -1.139726 -0.453494 14 6 0 -2.083344 0.780227 -0.705397 15 1 0 -1.886026 1.175555 -1.710911 16 1 0 -3.088030 1.139956 -0.443853 17 1 0 -0.371625 -1.247981 2.298808 18 1 0 -0.368506 1.242701 2.300775 19 8 0 1.797374 1.144185 -0.084082 20 8 0 1.797046 -1.144012 -0.082762 21 6 0 2.587211 0.000369 0.207936 22 1 0 3.494993 0.000060 -0.421267 23 1 0 2.854449 0.000641 1.268358 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533747 0.9990960 0.9274671 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 649.1481152584 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= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\Zinan_Wang_EX2_TS_ENDO_OPT_B3LYP_chris.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000402 0.000005 0.000079 Ang= -0.05 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) = -500.490586370 A.U. after 8 cycles NFock= 8 Conv=0.70D-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 -0.000005507 -0.000000356 -0.000001711 2 6 0.000005846 -0.000008423 -0.000002857 3 6 -0.000005616 0.000000171 0.000003522 4 6 0.000001969 0.000000649 0.000000621 5 6 0.000037116 -0.000022060 0.000024930 6 1 0.000004444 -0.000003628 -0.000010739 7 6 -0.000058419 -0.000013660 -0.000035164 8 1 -0.000000597 -0.000004901 0.000008351 9 1 0.000002475 -0.000000382 -0.000003178 10 1 -0.000003138 -0.000000192 0.000000953 11 6 0.000000350 -0.000006432 -0.000001040 12 1 -0.000003629 -0.000003871 -0.000000087 13 1 0.000000524 0.000001025 0.000001979 14 6 0.000001435 0.000006574 -0.000001480 15 1 0.000010547 -0.000000627 0.000002920 16 1 0.000000126 0.000004480 -0.000007356 17 1 -0.000001932 -0.000000517 0.000000494 18 1 -0.000000899 -0.000000020 -0.000000520 19 8 -0.000050325 0.000072246 0.000024779 20 8 0.000062981 0.000095440 -0.000010492 21 6 -0.000000582 -0.000108435 0.000003518 22 1 -0.000002060 -0.000025783 0.000001082 23 1 0.000004891 0.000018702 0.000001473 ------------------------------------------------------------------- Cartesian Forces: Max 0.000108435 RMS 0.000024812 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000072483 RMS 0.000009381 Search for a saddle point. Step number 15 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 5 6 7 8 9 10 11 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02777 0.00026 0.00198 0.00373 0.00446 Eigenvalues --- 0.00730 0.01034 0.01175 0.01207 0.01230 Eigenvalues --- 0.01558 0.01691 0.01909 0.02059 0.02810 Eigenvalues --- 0.03044 0.03259 0.03467 0.03519 0.03824 Eigenvalues --- 0.03991 0.05165 0.05507 0.05990 0.06246 Eigenvalues --- 0.06452 0.06873 0.07461 0.07935 0.08390 Eigenvalues --- 0.09074 0.09638 0.10105 0.10975 0.11550 Eigenvalues --- 0.11655 0.12031 0.13469 0.15943 0.18132 Eigenvalues --- 0.22115 0.23151 0.24450 0.25870 0.26644 Eigenvalues --- 0.27468 0.28844 0.29272 0.29873 0.30270 Eigenvalues --- 0.31585 0.32755 0.33002 0.33674 0.34705 Eigenvalues --- 0.35129 0.35164 0.35970 0.36055 0.37475 Eigenvalues --- 0.42384 0.45228 0.47297 Eigenvectors required to have negative eigenvalues: R9 R4 D69 D67 D78 1 0.49744 0.47283 -0.22150 0.20641 0.19301 D72 D63 R5 R10 D65 1 -0.17753 -0.17713 0.17694 0.16062 0.15242 RFO step: Lambda0=2.912391717D-10 Lambda=-3.59295633D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00182871 RMS(Int)= 0.00000287 Iteration 2 RMS(Cart)= 0.00000320 RMS(Int)= 0.00000098 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000098 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61308 0.00000 0.00000 -0.00003 -0.00003 2.61306 R2 2.66722 0.00000 0.00000 -0.00001 -0.00001 2.66722 R3 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R4 4.34789 0.00000 0.00000 0.00081 0.00081 4.34870 R5 4.75907 0.00000 0.00000 -0.00054 -0.00054 4.75853 R6 2.05776 0.00000 0.00000 0.00001 0.00001 2.05778 R7 2.86226 0.00000 0.00000 -0.00001 -0.00001 2.86225 R8 2.61307 0.00000 0.00000 0.00001 0.00001 2.61308 R9 4.34874 0.00000 0.00000 -0.00087 -0.00087 4.34787 R10 4.75815 0.00000 0.00000 0.00064 0.00064 4.75879 R11 2.05778 0.00000 0.00000 -0.00001 -0.00001 2.05777 R12 2.86223 0.00000 0.00000 0.00000 0.00000 2.86224 R13 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R14 2.04354 0.00000 0.00000 0.00001 0.00001 2.04355 R15 2.61425 -0.00001 0.00000 0.00001 0.00001 2.61426 R16 2.63221 0.00001 0.00000 -0.00013 -0.00013 2.63209 R17 4.42628 0.00000 0.00000 -0.00536 -0.00536 4.42092 R18 2.04357 0.00000 0.00000 0.00001 0.00001 2.04357 R19 2.63191 0.00001 0.00000 0.00021 0.00021 2.63212 R20 2.07556 0.00000 0.00000 -0.00005 -0.00005 2.07552 R21 2.07628 0.00000 0.00000 0.00001 0.00001 2.07629 R22 2.94353 0.00001 0.00000 0.00002 0.00002 2.94354 R23 2.07550 0.00000 0.00000 0.00004 0.00005 2.07554 R24 2.07630 0.00000 0.00000 -0.00001 -0.00001 2.07629 R25 2.68410 0.00006 0.00000 0.00019 0.00019 2.68429 R26 2.68479 -0.00007 0.00000 -0.00028 -0.00028 2.68452 R27 2.08724 0.00000 0.00000 0.00001 0.00001 2.08725 R28 2.06656 0.00000 0.00000 -0.00001 -0.00001 2.06655 A1 2.06885 0.00000 0.00000 0.00012 0.00012 2.06897 A2 2.09680 0.00000 0.00000 -0.00015 -0.00015 2.09665 A3 2.09026 0.00000 0.00000 -0.00001 -0.00001 2.09025 A4 1.69871 0.00000 0.00000 -0.00038 -0.00038 1.69834 A5 2.13985 0.00000 0.00000 -0.00042 -0.00042 2.13944 A6 2.07701 0.00000 0.00000 -0.00007 -0.00007 2.07694 A7 2.10564 0.00000 0.00000 0.00056 0.00056 2.10620 A8 1.73601 0.00000 0.00000 0.00035 0.00035 1.73636 A9 1.64454 0.00000 0.00000 -0.00080 -0.00080 1.64374 A10 1.46499 0.00000 0.00000 -0.00027 -0.00027 1.46471 A11 1.45003 0.00000 0.00000 -0.00021 -0.00021 1.44982 A12 2.02381 0.00000 0.00000 -0.00014 -0.00014 2.02367 A13 1.69826 0.00000 0.00000 0.00033 0.00033 1.69859 A14 2.13935 0.00000 0.00000 0.00036 0.00036 2.13971 A15 2.07689 0.00000 0.00000 0.00005 0.00005 2.07694 A16 2.10643 0.00000 0.00000 -0.00049 -0.00049 2.10594 A17 1.73651 0.00000 0.00000 -0.00032 -0.00032 1.73618 A18 1.64345 0.00000 0.00000 0.00075 0.00075 1.64420 A19 1.46455 0.00000 0.00000 0.00027 0.00027 1.46481 A20 1.44980 0.00000 0.00000 0.00019 0.00019 1.44999 A21 2.02358 0.00000 0.00000 0.00012 0.00012 2.02370 A22 2.06901 0.00000 0.00000 -0.00012 -0.00012 2.06889 A23 2.09023 0.00000 0.00000 0.00002 0.00002 2.09025 A24 2.09657 0.00000 0.00000 0.00014 0.00014 2.09671 A25 1.86860 0.00000 0.00000 -0.00031 -0.00031 1.86829 A26 1.78447 0.00000 0.00000 0.00048 0.00048 1.78494 A27 2.22092 -0.00001 0.00000 0.00010 0.00010 2.22102 A28 2.03247 0.00000 0.00000 0.00019 0.00019 2.03267 A29 1.90148 0.00001 0.00000 0.00004 0.00004 1.90152 A30 0.91643 0.00000 0.00000 0.00048 0.00048 0.91692 A31 1.81608 0.00000 0.00000 -0.00080 -0.00081 1.81527 A32 1.86817 0.00000 0.00000 0.00031 0.00031 1.86848 A33 1.78527 0.00001 0.00000 -0.00067 -0.00067 1.78460 A34 2.22079 0.00002 0.00000 -0.00004 -0.00004 2.22075 A35 1.90172 -0.00002 0.00000 -0.00012 -0.00012 1.90160 A36 2.03272 0.00000 0.00000 -0.00012 -0.00012 2.03261 A37 1.92261 0.00000 0.00000 0.00017 0.00017 1.92278 A38 1.88618 0.00000 0.00000 -0.00028 -0.00028 1.88591 A39 1.96914 0.00000 0.00000 0.00004 0.00004 1.96918 A40 1.83816 0.00000 0.00000 0.00013 0.00013 1.83829 A41 1.93669 0.00000 0.00000 -0.00005 -0.00004 1.93665 A42 1.90564 0.00000 0.00000 -0.00002 -0.00002 1.90562 A43 1.96921 0.00000 0.00000 -0.00004 -0.00005 1.96916 A44 1.92294 0.00000 0.00000 -0.00024 -0.00024 1.92270 A45 1.88573 0.00000 0.00000 0.00031 0.00032 1.88605 A46 1.93662 0.00000 0.00000 0.00003 0.00004 1.93666 A47 1.90557 0.00000 0.00000 0.00006 0.00006 1.90563 A48 1.83834 0.00000 0.00000 -0.00012 -0.00012 1.83822 A49 1.77131 0.00000 0.00000 0.00228 0.00228 1.77359 A50 1.84748 -0.00002 0.00000 -0.00020 -0.00020 1.84727 A51 1.84717 0.00004 0.00000 0.00000 0.00000 1.84717 A52 1.87268 -0.00001 0.00000 -0.00006 -0.00006 1.87262 A53 1.91786 0.00002 0.00000 0.00006 0.00006 1.91792 A54 1.91246 -0.00001 0.00000 -0.00019 -0.00019 1.91226 A55 1.91805 -0.00002 0.00000 -0.00006 -0.00006 1.91799 A56 1.91189 0.00002 0.00000 0.00023 0.00023 1.91212 A57 1.93002 0.00000 0.00000 0.00002 0.00002 1.93004 D1 -1.15273 0.00000 0.00000 0.00048 0.00048 -1.15224 D2 -1.20382 0.00000 0.00000 -0.00040 -0.00040 -1.20422 D3 -2.98748 0.00000 0.00000 0.00032 0.00032 -2.98716 D4 0.58134 0.00000 0.00000 -0.00056 -0.00057 0.58077 D5 1.73954 0.00000 0.00000 0.00028 0.00028 1.73982 D6 1.68845 0.00000 0.00000 -0.00061 -0.00061 1.68784 D7 -0.09522 0.00000 0.00000 0.00012 0.00012 -0.09510 D8 -2.80958 0.00000 0.00000 -0.00077 -0.00077 -2.81036 D9 0.00090 0.00000 0.00000 -0.00104 -0.00104 -0.00014 D10 2.89365 0.00000 0.00000 -0.00082 -0.00082 2.89284 D11 -2.89232 0.00000 0.00000 -0.00081 -0.00081 -2.89314 D12 0.00043 0.00000 0.00000 -0.00059 -0.00059 -0.00016 D13 0.99492 0.00001 0.00000 0.00198 0.00198 0.99690 D14 -1.00288 -0.00001 0.00000 0.00184 0.00184 -1.00104 D15 3.10912 0.00001 0.00000 0.00189 0.00189 3.11101 D16 1.11133 -0.00001 0.00000 0.00175 0.00175 1.11308 D17 -1.12837 0.00001 0.00000 0.00162 0.00162 -1.12675 D18 -3.12616 -0.00001 0.00000 0.00148 0.00148 -3.12468 D19 2.43290 0.00000 0.00000 -0.00097 -0.00098 2.43192 D20 -1.74329 0.00000 0.00000 -0.00135 -0.00135 -1.74464 D21 0.30130 0.00000 0.00000 -0.00141 -0.00141 0.29989 D22 -0.55338 0.00000 0.00000 0.00378 0.00378 -0.54960 D23 -2.72845 0.00000 0.00000 0.00396 0.00396 -2.72450 D24 1.55498 0.00000 0.00000 0.00405 0.00405 1.55903 D25 1.21107 0.00000 0.00000 0.00295 0.00295 1.21403 D26 -0.96400 0.00000 0.00000 0.00313 0.00313 -0.96087 D27 -2.96375 0.00000 0.00000 0.00322 0.00322 -2.96053 D28 1.61060 0.00000 0.00000 0.00330 0.00330 1.61389 D29 -0.56448 0.00000 0.00000 0.00347 0.00347 -0.56101 D30 -2.56423 0.00000 0.00000 0.00356 0.00356 -2.56067 D31 3.00305 0.00000 0.00000 0.00291 0.00291 3.00596 D32 0.82798 0.00000 0.00000 0.00308 0.00308 0.83106 D33 -1.17178 0.00000 0.00000 0.00318 0.00318 -1.16861 D34 1.15197 0.00000 0.00000 0.00052 0.00052 1.15249 D35 -1.73985 0.00000 0.00000 0.00031 0.00031 -1.73954 D36 1.20439 0.00000 0.00000 -0.00031 -0.00031 1.20408 D37 -1.68743 0.00000 0.00000 -0.00052 -0.00052 -1.68795 D38 2.98700 0.00000 0.00000 0.00035 0.00035 2.98735 D39 0.09517 0.00000 0.00000 0.00015 0.00015 0.09532 D40 -0.58070 0.00000 0.00000 -0.00047 -0.00047 -0.58116 D41 2.81066 0.00000 0.00000 -0.00067 -0.00067 2.80999 D42 -0.99811 0.00001 0.00000 0.00195 0.00195 -0.99616 D43 1.00014 -0.00001 0.00000 0.00164 0.00164 1.00179 D44 -3.11219 0.00001 0.00000 0.00189 0.00189 -3.11030 D45 -1.11393 -0.00001 0.00000 0.00158 0.00158 -1.11235 D46 1.12570 0.00001 0.00000 0.00166 0.00165 1.12735 D47 3.12395 -0.00001 0.00000 0.00135 0.00134 3.12530 D48 2.72255 0.00000 0.00000 0.00379 0.00379 2.72633 D49 -1.56102 0.00000 0.00000 0.00388 0.00388 -1.55715 D50 0.54768 0.00000 0.00000 0.00369 0.00369 0.55137 D51 0.95915 0.00000 0.00000 0.00303 0.00302 0.96218 D52 2.95877 0.00000 0.00000 0.00312 0.00312 2.96189 D53 -1.21571 0.00000 0.00000 0.00292 0.00292 -1.21278 D54 0.55911 0.00000 0.00000 0.00336 0.00336 0.56247 D55 2.55873 0.00000 0.00000 0.00345 0.00345 2.56218 D56 -1.61575 0.00000 0.00000 0.00326 0.00326 -1.61249 D57 -0.83277 0.00000 0.00000 0.00298 0.00298 -0.82979 D58 1.16684 0.00000 0.00000 0.00307 0.00307 1.16991 D59 -3.00764 0.00000 0.00000 0.00288 0.00288 -3.00475 D60 1.28277 0.00000 0.00000 -0.00315 -0.00315 1.27963 D61 -2.44343 0.00001 0.00000 -0.00243 -0.00243 -2.44586 D62 0.00185 -0.00001 0.00000 -0.00228 -0.00228 -0.00044 D63 1.77387 0.00000 0.00000 -0.00102 -0.00102 1.77285 D64 -1.91657 -0.00001 0.00000 -0.00160 -0.00160 -1.91818 D65 -1.77183 0.00000 0.00000 -0.00115 -0.00114 -1.77297 D66 0.00020 0.00000 0.00000 0.00012 0.00012 0.00032 D67 2.59294 -0.00001 0.00000 -0.00047 -0.00047 2.59247 D68 1.91943 -0.00001 0.00000 -0.00186 -0.00186 1.91757 D69 -2.59173 0.00000 0.00000 -0.00060 -0.00060 -2.59232 D70 0.00101 -0.00001 0.00000 -0.00118 -0.00118 -0.00017 D71 2.15927 0.00000 0.00000 0.00137 0.00137 2.16064 D72 -2.47282 0.00000 0.00000 0.00088 0.00088 -2.47194 D73 0.18575 0.00000 0.00000 0.00148 0.00148 0.18723 D74 -0.42748 0.00000 0.00000 0.00188 0.00188 -0.42560 D75 0.33795 0.00000 0.00000 0.00463 0.00463 0.34258 D76 -2.16079 0.00000 0.00000 0.00035 0.00035 -2.16044 D77 -0.18728 0.00000 0.00000 0.00034 0.00034 -0.18694 D78 2.47186 0.00000 0.00000 -0.00014 -0.00014 2.47172 D79 0.00380 0.00000 0.00000 -0.00494 -0.00494 -0.00114 D80 2.17137 0.00000 0.00000 -0.00526 -0.00526 2.16611 D81 -2.09320 0.00000 0.00000 -0.00535 -0.00535 -2.09855 D82 -2.16335 0.00000 0.00000 -0.00516 -0.00516 -2.16850 D83 0.00423 0.00000 0.00000 -0.00548 -0.00548 -0.00125 D84 2.02284 0.00000 0.00000 -0.00557 -0.00557 2.01727 D85 2.10137 0.00000 0.00000 -0.00528 -0.00528 2.09610 D86 -2.01423 0.00000 0.00000 -0.00560 -0.00560 -2.01984 D87 0.00437 0.00000 0.00000 -0.00569 -0.00569 -0.00132 D88 0.62203 0.00000 0.00000 -0.00283 -0.00283 0.61919 D89 -1.57165 0.00000 0.00000 -0.00262 -0.00262 -1.57426 D90 2.65166 0.00000 0.00000 -0.00264 -0.00264 2.64901 D91 -0.30009 0.00000 0.00000 -0.00127 -0.00127 -0.30136 D92 1.78471 -0.00002 0.00000 -0.00135 -0.00135 1.78337 D93 -2.37450 -0.00001 0.00000 -0.00141 -0.00141 -2.37590 D94 0.30066 0.00000 0.00000 0.00058 0.00058 0.30125 D95 -1.78402 -0.00001 0.00000 0.00058 0.00058 -1.78344 D96 2.37543 -0.00001 0.00000 0.00044 0.00044 2.37588 Item Value Threshold Converged? Maximum Force 0.000072 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.009527 0.001800 NO RMS Displacement 0.001829 0.001200 NO Predicted change in Energy=-1.794965D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.777412 0.705712 1.531179 2 6 0 -1.105332 1.366408 0.361563 3 6 0 -1.104657 -1.366368 0.361356 4 6 0 -0.776972 -0.705717 1.531078 5 6 0 0.714091 0.691968 -0.875575 6 1 0 0.382687 1.346845 -1.669761 7 6 0 0.713929 -0.691439 -0.875924 8 1 0 0.382554 -1.345619 -1.670715 9 1 0 -0.967253 -2.445279 0.308148 10 1 0 -0.968407 2.445392 0.308543 11 6 0 -2.117154 -0.778983 -0.599859 12 1 0 -1.951076 -1.172279 -1.611804 13 1 0 -3.113035 -1.139773 -0.307887 14 6 0 -2.116921 0.778673 -0.600404 15 1 0 -1.949457 1.171225 -1.612425 16 1 0 -3.113071 1.139981 -0.309997 17 1 0 -0.306327 -1.245256 2.349080 18 1 0 -0.307234 1.245430 2.349335 19 8 0 1.781301 1.143947 -0.103059 20 8 0 1.781148 -1.144168 -0.103826 21 6 0 2.580570 -0.000178 0.161264 22 1 0 3.466726 0.000047 -0.498058 23 1 0 2.883229 -0.000620 1.212120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382770 0.000000 3 C 2.401894 2.732776 0.000000 4 C 1.411430 2.401935 1.382782 0.000000 5 C 2.831472 2.301234 3.012406 3.157336 0.000000 6 H 3.464520 2.518106 3.701236 3.975323 1.081399 7 C 3.157575 3.012611 2.300792 2.831369 1.383408 8 H 3.975626 3.701222 2.518241 3.464888 2.212221 9 H 3.385349 3.814561 1.088926 2.134910 3.751058 10 H 2.134901 1.088929 3.814560 3.385370 2.703226 11 C 2.922422 2.559457 1.514631 2.518402 3.202447 12 H 3.844825 3.324814 2.155796 3.387316 3.334751 13 H 3.499016 3.280240 2.129041 3.004561 4.280705 14 C 2.518582 1.514637 2.559465 2.922686 2.845675 15 H 3.387129 2.155753 3.323986 3.844379 2.804839 16 H 3.005632 2.129149 3.281193 3.500503 3.894581 17 H 2.167293 3.377784 2.145471 1.087076 3.897754 18 H 1.087079 2.145422 3.377785 2.167296 3.427750 19 O 3.067539 2.932238 3.853065 3.554774 1.392841 20 O 3.555493 3.853745 2.931491 3.067430 2.259559 21 C 3.694725 3.936186 3.935405 3.694220 2.244515 22 H 4.756940 4.848671 4.848012 4.756518 2.863263 23 H 3.741790 4.301260 4.300267 3.741118 3.089225 6 7 8 9 10 6 H 0.000000 7 C 2.212352 0.000000 8 H 2.692464 1.081412 0.000000 9 H 4.484938 2.702657 2.635741 0.000000 10 H 2.635516 3.751390 4.484899 4.890671 0.000000 11 C 3.451528 2.845858 2.777832 2.218849 3.541385 12 H 3.434501 2.806239 2.340800 2.504925 4.211996 13 H 4.500893 3.894781 3.757501 2.586160 4.222892 14 C 2.777478 3.201696 3.450443 3.541337 2.218833 15 H 2.339449 3.332503 3.431643 4.210989 2.505210 16 H 3.756604 4.280222 4.499905 4.223828 2.585782 17 H 4.831646 3.427577 4.079629 2.458105 4.268843 18 H 4.079143 3.898273 4.832198 4.268887 2.458026 19 O 2.109939 2.259479 3.257603 4.539403 3.069866 20 O 3.257759 1.392859 2.109927 3.068603 4.540380 21 C 3.161932 2.244538 3.161904 4.311281 4.312511 22 H 3.563433 2.863360 3.563434 5.127354 5.128423 23 H 4.046432 3.089178 4.046373 4.649703 4.651293 11 12 13 14 15 11 C 0.000000 12 H 1.098316 0.000000 13 H 1.098724 1.746827 0.000000 14 C 1.557657 2.203781 2.181340 0.000000 15 H 2.203798 2.343505 2.897662 1.098330 0.000000 16 H 2.181351 2.896805 2.279754 1.098723 1.746795 17 H 3.491811 4.289420 3.866291 4.009239 4.922680 18 H 4.008965 4.923225 4.541204 3.491960 4.289283 19 O 4.375206 4.644551 5.404799 3.946760 4.024610 20 O 3.946666 4.025455 4.898437 4.374798 4.642665 21 C 4.822288 5.005338 5.825454 4.822155 5.003929 22 H 5.638880 5.653968 6.680465 5.638604 5.652301 23 H 5.375216 5.719950 6.289934 5.375318 5.718927 16 17 18 19 20 16 H 0.000000 17 H 4.542891 0.000000 18 H 3.867284 2.490686 0.000000 19 O 4.898746 4.009920 3.222812 0.000000 20 O 5.404926 3.222501 4.011174 2.288115 0.000000 21 C 5.825770 3.830265 3.831267 1.420464 1.420585 22 H 6.680460 4.888036 4.888906 2.074894 2.075047 23 H 6.290741 3.607639 3.609010 2.062516 2.062522 21 22 23 21 C 0.000000 22 H 1.104526 0.000000 23 H 1.093572 1.806980 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.813722 0.706070 1.466602 2 6 0 -1.103190 1.366447 0.286703 3 6 0 -1.102383 -1.366329 0.287226 4 6 0 -0.813214 -0.705360 1.466881 5 6 0 0.755805 0.691787 -0.890008 6 1 0 0.450560 1.346442 -1.694791 7 6 0 0.755719 -0.691620 -0.890004 8 1 0 0.450581 -1.346022 -1.695052 9 1 0 -0.963262 -2.445246 0.238826 10 1 0 -0.964652 2.445424 0.237917 11 6 0 -2.082884 -0.779246 -0.706786 12 1 0 -1.883733 -1.172794 -1.712647 13 1 0 -3.087776 -1.140015 -0.447494 14 6 0 -2.082704 0.778410 -0.707726 15 1 0 -1.882202 1.170710 -1.713822 16 1 0 -3.087847 1.139738 -0.450195 17 1 0 -0.369588 -1.244662 2.299998 18 1 0 -0.370617 1.246023 2.299578 19 8 0 1.797122 1.144022 -0.083071 20 8 0 1.797099 -1.144093 -0.083250 21 6 0 2.587358 0.000009 0.207584 22 1 0 3.494632 0.000112 -0.422362 23 1 0 2.855437 -0.000146 1.267788 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534274 0.9991067 0.9274739 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 649.1519174577 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= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\Zinan_Wang_EX2_TS_ENDO_OPT_B3LYP_chris.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000476 0.000001 -0.000110 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) = -500.490586518 A.U. after 8 cycles NFock= 8 Conv=0.60D-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 -0.000006143 0.000001509 -0.000000582 2 6 0.000001051 -0.000002385 -0.000003706 3 6 -0.000001793 -0.000001630 0.000001805 4 6 0.000000109 -0.000000261 -0.000001132 5 6 0.000005160 -0.000007947 0.000012064 6 1 0.000005866 -0.000004129 -0.000003361 7 6 -0.000019232 -0.000003360 -0.000012893 8 1 -0.000003679 -0.000001699 0.000005062 9 1 0.000000268 -0.000000190 -0.000001516 10 1 -0.000000328 -0.000000336 -0.000001245 11 6 0.000001285 -0.000000044 -0.000002001 12 1 0.000002379 0.000000052 -0.000000503 13 1 -0.000000411 -0.000001028 -0.000003261 14 6 0.000004135 0.000002781 -0.000001221 15 1 -0.000001231 0.000002041 0.000002299 16 1 0.000000557 -0.000000086 -0.000000175 17 1 -0.000001841 -0.000000473 0.000000234 18 1 -0.000001383 -0.000000112 -0.000000275 19 8 -0.000017561 0.000028814 0.000003684 20 8 0.000029357 0.000036160 -0.000001391 21 6 0.000003452 -0.000045317 0.000006198 22 1 -0.000000427 -0.000008727 0.000001126 23 1 0.000000409 0.000006366 0.000000792 ------------------------------------------------------------------- Cartesian Forces: Max 0.000045317 RMS 0.000009763 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000028798 RMS 0.000003787 Search for a saddle point. Step number 16 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 5 6 7 8 9 10 11 12 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02777 0.00048 0.00209 0.00376 0.00434 Eigenvalues --- 0.00720 0.01033 0.01169 0.01205 0.01229 Eigenvalues --- 0.01558 0.01693 0.01908 0.02060 0.02809 Eigenvalues --- 0.03050 0.03256 0.03467 0.03520 0.03821 Eigenvalues --- 0.03988 0.05165 0.05504 0.05996 0.06246 Eigenvalues --- 0.06454 0.06873 0.07458 0.07938 0.08392 Eigenvalues --- 0.09073 0.09673 0.10135 0.10997 0.11550 Eigenvalues --- 0.11656 0.12035 0.13472 0.15945 0.18131 Eigenvalues --- 0.22123 0.23176 0.24450 0.25882 0.26639 Eigenvalues --- 0.27469 0.28843 0.29270 0.29873 0.30270 Eigenvalues --- 0.31585 0.32764 0.33002 0.33673 0.34704 Eigenvalues --- 0.35129 0.35164 0.35970 0.36056 0.37480 Eigenvalues --- 0.42391 0.45228 0.47297 Eigenvectors required to have negative eigenvalues: R9 R4 D69 D67 D78 1 0.49732 0.47234 -0.22141 0.20731 0.19278 D72 D63 R5 R10 D65 1 -0.17814 -0.17699 0.17547 0.16053 0.15330 RFO step: Lambda0=4.708695066D-11 Lambda=-4.62513471D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00046966 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61306 0.00000 0.00000 0.00001 0.00001 2.61306 R2 2.66722 0.00000 0.00000 0.00001 0.00001 2.66723 R3 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R4 4.34870 0.00000 0.00000 -0.00044 -0.00044 4.34827 R5 4.75853 0.00000 0.00000 0.00018 0.00018 4.75871 R6 2.05778 0.00000 0.00000 0.00000 0.00000 2.05777 R7 2.86225 0.00000 0.00000 -0.00001 -0.00001 2.86224 R8 2.61308 0.00000 0.00000 -0.00002 -0.00002 2.61306 R9 4.34787 0.00000 0.00000 0.00053 0.00053 4.34839 R10 4.75879 0.00000 0.00000 -0.00021 -0.00021 4.75858 R11 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R12 2.86224 0.00000 0.00000 0.00000 0.00000 2.86224 R13 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R14 2.04355 0.00000 0.00000 0.00001 0.00001 2.04356 R15 2.61426 0.00000 0.00000 -0.00002 -0.00002 2.61425 R16 2.63209 0.00000 0.00000 0.00003 0.00003 2.63212 R17 4.42092 0.00000 0.00000 0.00130 0.00130 4.42222 R18 2.04357 0.00000 0.00000 -0.00002 -0.00002 2.04355 R19 2.63212 0.00001 0.00000 0.00001 0.00001 2.63213 R20 2.07552 0.00000 0.00000 0.00001 0.00001 2.07553 R21 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R22 2.94354 0.00000 0.00000 0.00001 0.00001 2.94355 R23 2.07554 0.00000 0.00000 -0.00002 -0.00002 2.07552 R24 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R25 2.68429 0.00003 0.00000 0.00018 0.00018 2.68447 R26 2.68452 -0.00003 0.00000 -0.00019 -0.00019 2.68432 R27 2.08725 0.00000 0.00000 0.00000 0.00000 2.08725 R28 2.06655 0.00000 0.00000 0.00000 0.00000 2.06655 A1 2.06897 0.00000 0.00000 -0.00004 -0.00004 2.06893 A2 2.09665 0.00000 0.00000 0.00004 0.00004 2.09668 A3 2.09025 0.00000 0.00000 0.00000 0.00000 2.09024 A4 1.69834 0.00000 0.00000 0.00016 0.00016 1.69850 A5 2.13944 0.00000 0.00000 0.00018 0.00018 2.13962 A6 2.07694 0.00000 0.00000 0.00001 0.00001 2.07695 A7 2.10620 0.00000 0.00000 -0.00015 -0.00015 2.10605 A8 1.73636 0.00000 0.00000 -0.00011 -0.00011 1.73625 A9 1.64374 0.00000 0.00000 0.00023 0.00023 1.64397 A10 1.46471 0.00000 0.00000 0.00007 0.00007 1.46478 A11 1.44982 0.00000 0.00000 0.00005 0.00005 1.44987 A12 2.02367 0.00000 0.00000 0.00002 0.00002 2.02369 A13 1.69859 0.00000 0.00000 -0.00013 -0.00013 1.69845 A14 2.13971 0.00000 0.00000 -0.00014 -0.00014 2.13957 A15 2.07694 0.00000 0.00000 0.00001 0.00001 2.07695 A16 2.10594 0.00000 0.00000 0.00015 0.00015 2.10610 A17 1.73618 0.00000 0.00000 0.00009 0.00009 1.73627 A18 1.64420 0.00000 0.00000 -0.00030 -0.00030 1.64390 A19 1.46481 0.00000 0.00000 -0.00007 -0.00007 1.46474 A20 1.44999 0.00000 0.00000 -0.00014 -0.00014 1.44986 A21 2.02370 0.00000 0.00000 -0.00002 -0.00002 2.02368 A22 2.06889 0.00000 0.00000 0.00005 0.00005 2.06894 A23 2.09025 0.00000 0.00000 0.00000 0.00000 2.09024 A24 2.09671 0.00000 0.00000 -0.00004 -0.00004 2.09668 A25 1.86829 0.00000 0.00000 0.00011 0.00011 1.86839 A26 1.78494 0.00000 0.00000 -0.00017 -0.00017 1.78478 A27 2.22102 0.00000 0.00000 -0.00018 -0.00018 2.22084 A28 2.03267 0.00000 0.00000 -0.00003 -0.00003 2.03264 A29 1.90152 0.00000 0.00000 0.00006 0.00006 1.90158 A30 0.91692 0.00000 0.00000 -0.00013 -0.00013 0.91678 A31 1.81527 0.00000 0.00000 0.00013 0.00013 1.81539 A32 1.86848 0.00000 0.00000 -0.00010 -0.00010 1.86837 A33 1.78460 0.00001 0.00000 0.00024 0.00024 1.78484 A34 2.22075 0.00001 0.00000 0.00018 0.00018 2.22093 A35 1.90160 -0.00001 0.00000 -0.00007 -0.00007 1.90153 A36 2.03261 0.00000 0.00000 0.00005 0.00005 2.03266 A37 1.92278 0.00000 0.00000 -0.00005 -0.00005 1.92273 A38 1.88591 0.00000 0.00000 0.00008 0.00008 1.88598 A39 1.96918 0.00000 0.00000 -0.00001 -0.00001 1.96917 A40 1.83829 0.00000 0.00000 -0.00005 -0.00005 1.83824 A41 1.93665 0.00000 0.00000 0.00002 0.00002 1.93667 A42 1.90562 0.00000 0.00000 0.00001 0.00001 1.90562 A43 1.96916 0.00000 0.00000 0.00001 0.00001 1.96918 A44 1.92270 0.00000 0.00000 0.00004 0.00004 1.92274 A45 1.88605 0.00000 0.00000 -0.00008 -0.00008 1.88596 A46 1.93666 0.00000 0.00000 0.00001 0.00001 1.93667 A47 1.90563 0.00000 0.00000 -0.00001 -0.00001 1.90562 A48 1.83822 0.00000 0.00000 0.00003 0.00003 1.83825 A49 1.77359 0.00000 0.00000 -0.00053 -0.00053 1.77306 A50 1.84727 -0.00001 0.00000 -0.00009 -0.00009 1.84718 A51 1.84717 0.00001 0.00000 0.00007 0.00007 1.84724 A52 1.87262 0.00000 0.00000 -0.00002 -0.00002 1.87261 A53 1.91792 0.00001 0.00000 0.00004 0.00004 1.91796 A54 1.91226 0.00000 0.00000 -0.00010 -0.00010 1.91216 A55 1.91799 -0.00001 0.00000 -0.00005 -0.00005 1.91794 A56 1.91212 0.00001 0.00000 0.00012 0.00012 1.91225 A57 1.93004 0.00000 0.00000 0.00000 0.00000 1.93005 D1 -1.15224 0.00000 0.00000 -0.00012 -0.00012 -1.15236 D2 -1.20422 0.00000 0.00000 0.00013 0.00013 -1.20409 D3 -2.98716 0.00000 0.00000 -0.00010 -0.00010 -2.98726 D4 0.58077 0.00000 0.00000 0.00022 0.00022 0.58099 D5 1.73982 0.00000 0.00000 -0.00015 -0.00015 1.73967 D6 1.68784 0.00000 0.00000 0.00010 0.00010 1.68794 D7 -0.09510 0.00000 0.00000 -0.00012 -0.00012 -0.09522 D8 -2.81036 0.00000 0.00000 0.00019 0.00019 -2.81016 D9 -0.00014 0.00000 0.00000 0.00014 0.00014 0.00000 D10 2.89284 0.00000 0.00000 0.00016 0.00016 2.89300 D11 -2.89314 0.00000 0.00000 0.00016 0.00016 -2.89297 D12 -0.00016 0.00000 0.00000 0.00019 0.00019 0.00003 D13 0.99690 0.00000 0.00000 -0.00044 -0.00044 0.99646 D14 -1.00104 0.00000 0.00000 -0.00047 -0.00047 -1.00151 D15 3.11101 0.00000 0.00000 -0.00041 -0.00041 3.11060 D16 1.11308 0.00000 0.00000 -0.00045 -0.00045 1.11263 D17 -1.12675 0.00000 0.00000 -0.00036 -0.00036 -1.12711 D18 -3.12468 0.00000 0.00000 -0.00039 -0.00039 -3.12507 D19 2.43192 0.00000 0.00000 0.00025 0.00025 2.43218 D20 -1.74464 0.00000 0.00000 0.00035 0.00035 -1.74429 D21 0.29989 0.00000 0.00000 0.00035 0.00035 0.30024 D22 -0.54960 0.00000 0.00000 -0.00100 -0.00100 -0.55060 D23 -2.72450 0.00000 0.00000 -0.00106 -0.00106 -2.72555 D24 1.55903 0.00000 0.00000 -0.00107 -0.00107 1.55796 D25 1.21403 0.00000 0.00000 -0.00070 -0.00070 1.21333 D26 -0.96087 0.00000 0.00000 -0.00075 -0.00075 -0.96162 D27 -2.96053 0.00000 0.00000 -0.00076 -0.00076 -2.96129 D28 1.61389 0.00000 0.00000 -0.00080 -0.00080 1.61310 D29 -0.56101 0.00000 0.00000 -0.00085 -0.00085 -0.56186 D30 -2.56067 0.00000 0.00000 -0.00086 -0.00086 -2.56153 D31 3.00596 0.00000 0.00000 -0.00070 -0.00070 3.00526 D32 0.83106 0.00000 0.00000 -0.00075 -0.00075 0.83031 D33 -1.16861 0.00000 0.00000 -0.00076 -0.00076 -1.16937 D34 1.15249 0.00000 0.00000 -0.00015 -0.00015 1.15234 D35 -1.73954 0.00000 0.00000 -0.00017 -0.00017 -1.73971 D36 1.20408 0.00000 0.00000 0.00008 0.00008 1.20415 D37 -1.68795 0.00000 0.00000 0.00005 0.00005 -1.68790 D38 2.98735 0.00000 0.00000 -0.00012 -0.00012 2.98723 D39 0.09532 0.00000 0.00000 -0.00014 -0.00014 0.09518 D40 -0.58116 0.00000 0.00000 0.00026 0.00026 -0.58091 D41 2.80999 0.00000 0.00000 0.00023 0.00023 2.81022 D42 -0.99616 0.00000 0.00000 -0.00042 -0.00042 -0.99657 D43 1.00179 0.00000 0.00000 -0.00043 -0.00043 1.00136 D44 -3.11030 0.00000 0.00000 -0.00042 -0.00042 -3.11071 D45 -1.11235 0.00000 0.00000 -0.00043 -0.00043 -1.11278 D46 1.12735 0.00000 0.00000 -0.00034 -0.00034 1.12701 D47 3.12530 0.00000 0.00000 -0.00036 -0.00036 3.12494 D48 2.72633 0.00000 0.00000 -0.00105 -0.00105 2.72528 D49 -1.55715 0.00000 0.00000 -0.00109 -0.00109 -1.55824 D50 0.55137 0.00000 0.00000 -0.00104 -0.00104 0.55033 D51 0.96218 0.00000 0.00000 -0.00074 -0.00074 0.96144 D52 2.96189 0.00000 0.00000 -0.00078 -0.00078 2.96110 D53 -1.21278 0.00000 0.00000 -0.00073 -0.00073 -1.21351 D54 0.56247 0.00000 0.00000 -0.00084 -0.00084 0.56163 D55 2.56218 0.00000 0.00000 -0.00088 -0.00088 2.56130 D56 -1.61249 0.00000 0.00000 -0.00082 -0.00082 -1.61331 D57 -0.82979 0.00000 0.00000 -0.00069 -0.00069 -0.83048 D58 1.16991 0.00000 0.00000 -0.00073 -0.00073 1.16919 D59 -3.00475 0.00000 0.00000 -0.00067 -0.00067 -3.00542 D60 1.27963 0.00000 0.00000 0.00096 0.00096 1.28059 D61 -2.44586 0.00000 0.00000 0.00066 0.00066 -2.44520 D62 -0.00044 0.00000 0.00000 0.00050 0.00050 0.00007 D63 1.77285 0.00000 0.00000 0.00001 0.00001 1.77286 D64 -1.91818 -0.00001 0.00000 0.00031 0.00031 -1.91787 D65 -1.77297 0.00000 0.00000 0.00009 0.00009 -1.77288 D66 0.00032 0.00000 0.00000 -0.00040 -0.00040 -0.00008 D67 2.59247 0.00000 0.00000 -0.00010 -0.00010 2.59237 D68 1.91757 0.00000 0.00000 0.00039 0.00039 1.91796 D69 -2.59232 0.00000 0.00000 -0.00010 -0.00010 -2.59243 D70 -0.00017 0.00000 0.00000 0.00019 0.00019 0.00003 D71 2.16064 0.00000 0.00000 -0.00003 -0.00003 2.16061 D72 -2.47194 0.00000 0.00000 0.00023 0.00023 -2.47171 D73 0.18723 0.00000 0.00000 -0.00009 -0.00009 0.18713 D74 -0.42560 0.00000 0.00000 -0.00047 -0.00047 -0.42607 D75 0.34258 0.00000 0.00000 -0.00130 -0.00130 0.34128 D76 -2.16044 0.00000 0.00000 -0.00022 -0.00022 -2.16066 D77 -0.18694 0.00000 0.00000 -0.00025 -0.00025 -0.18719 D78 2.47172 0.00000 0.00000 0.00006 0.00006 2.47178 D79 -0.00114 0.00000 0.00000 0.00131 0.00131 0.00017 D80 2.16611 0.00000 0.00000 0.00137 0.00137 2.16749 D81 -2.09855 0.00000 0.00000 0.00141 0.00141 -2.09714 D82 -2.16850 0.00000 0.00000 0.00136 0.00136 -2.16714 D83 -0.00125 0.00000 0.00000 0.00143 0.00143 0.00018 D84 2.01727 0.00000 0.00000 0.00147 0.00147 2.01874 D85 2.09610 0.00000 0.00000 0.00140 0.00140 2.09750 D86 -2.01984 0.00000 0.00000 0.00147 0.00147 -2.01837 D87 -0.00132 0.00000 0.00000 0.00151 0.00151 0.00019 D88 0.61919 0.00000 0.00000 0.00071 0.00071 0.61990 D89 -1.57426 0.00000 0.00000 0.00065 0.00065 -1.57361 D90 2.64901 0.00000 0.00000 0.00064 0.00064 2.64966 D91 -0.30136 0.00000 0.00000 -0.00005 -0.00005 -0.30142 D92 1.78337 -0.00001 0.00000 -0.00010 -0.00010 1.78326 D93 -2.37590 0.00000 0.00000 -0.00014 -0.00014 -2.37604 D94 0.30125 0.00000 0.00000 0.00019 0.00019 0.30144 D95 -1.78344 0.00000 0.00000 0.00019 0.00019 -1.78325 D96 2.37588 0.00000 0.00000 0.00013 0.00013 2.37601 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.002492 0.001800 NO RMS Displacement 0.000470 0.001200 YES Predicted change in Energy=-2.310232D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.777270 0.705647 1.531185 2 6 0 -1.105021 1.366346 0.361520 3 6 0 -1.105041 -1.366440 0.361464 4 6 0 -0.777285 -0.705789 1.531152 5 6 0 0.713982 0.691715 -0.875701 6 1 0 0.382565 1.346179 -1.670232 7 6 0 0.714047 -0.691684 -0.875689 8 1 0 0.382651 -1.346269 -1.670123 9 1 0 -0.967868 -2.445385 0.308322 10 1 0 -0.967848 2.445293 0.308427 11 6 0 -2.116977 -0.778849 -0.600217 12 1 0 -1.950045 -1.171697 -1.612202 13 1 0 -3.113018 -1.139972 -0.309205 14 6 0 -2.117056 0.778811 -0.600088 15 1 0 -1.950344 1.171843 -1.612037 16 1 0 -3.113078 1.139782 -0.308823 17 1 0 -0.306924 -1.245439 2.349244 18 1 0 -0.306876 1.245247 2.349291 19 8 0 1.781201 1.144153 -0.103437 20 8 0 1.781313 -1.143942 -0.103371 21 6 0 2.580648 0.000105 0.161186 22 1 0 3.466693 0.000102 -0.498286 23 1 0 2.883478 0.000192 1.211991 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382773 0.000000 3 C 2.401921 2.732786 0.000000 4 C 1.411435 2.401914 1.382770 0.000000 5 C 2.831453 2.301003 3.012545 3.157505 0.000000 6 H 3.464761 2.518200 3.701224 3.975510 1.081406 7 C 3.157468 3.012504 2.301071 2.831458 1.383399 8 H 3.975443 3.701219 2.518130 3.464654 2.212299 9 H 3.385369 3.814569 1.088927 2.134907 3.751257 10 H 2.134906 1.088927 3.814569 3.385363 2.702915 11 C 2.922570 2.559464 1.514630 2.518500 3.201997 12 H 3.844568 3.324351 2.155763 3.387198 3.333434 13 H 3.499866 3.280786 2.129097 3.005175 4.280412 14 C 2.518472 1.514630 2.559464 2.922534 2.845756 15 H 3.387224 2.155767 3.324473 3.844633 2.805592 16 H 3.005013 2.129081 3.280647 3.499652 3.894677 17 H 2.167299 3.377785 2.145438 1.087078 3.898088 18 H 1.087077 2.145445 3.377785 2.167297 3.427700 19 O 3.067581 2.931865 3.853519 3.555280 1.392856 20 O 3.555151 3.853387 2.931999 3.067584 2.259497 21 C 3.694631 3.935848 3.935970 3.694700 2.244527 22 H 4.756866 4.848346 4.848439 4.756916 2.863248 23 H 3.741742 4.300907 4.301089 3.741853 3.089236 6 7 8 9 10 6 H 0.000000 7 C 2.212253 0.000000 8 H 2.692448 1.081402 0.000000 9 H 4.484897 2.702996 2.635564 0.000000 10 H 2.635671 3.751204 4.484914 4.890678 0.000000 11 C 3.450853 2.845731 2.777553 2.218836 3.541359 12 H 3.432803 2.805397 2.339935 2.505067 4.211430 13 H 4.500271 3.894650 3.756907 2.585945 4.223428 14 C 2.777629 3.202102 3.451011 3.541367 2.218838 15 H 2.340138 3.333755 3.433238 4.211576 2.505026 16 H 3.757067 4.280478 4.500412 4.223294 2.585995 17 H 4.831984 3.427714 4.079337 2.458065 4.268871 18 H 4.079471 3.898010 4.831883 4.268867 2.458073 19 O 2.109940 2.259533 3.257707 4.540012 3.069181 20 O 3.257645 1.392864 2.109954 3.069404 4.539832 21 C 3.161894 2.244522 3.161900 4.312080 4.311896 22 H 3.563317 2.863225 3.563318 5.127997 5.127855 23 H 4.046413 3.089261 4.046440 4.650842 4.650555 11 12 13 14 15 11 C 0.000000 12 H 1.098322 0.000000 13 H 1.098724 1.746801 0.000000 14 C 1.557661 2.203804 2.181348 0.000000 15 H 2.203803 2.343540 2.897182 1.098320 0.000000 16 H 2.181347 2.897306 2.279754 1.098724 1.746810 17 H 3.491893 4.289329 3.866865 4.009081 4.922990 18 H 4.009118 4.922911 4.542170 3.491869 4.289347 19 O 4.374989 4.643461 5.404901 3.946714 4.025056 20 O 3.946747 4.024969 4.898659 4.375042 4.643727 21 C 4.822259 5.004518 5.825708 4.822276 5.004716 22 H 5.638664 5.652873 6.680428 5.638706 5.653115 23 H 5.375459 5.719470 6.290626 5.375428 5.719593 16 17 18 19 20 16 H 0.000000 17 H 4.541927 0.000000 18 H 3.866713 2.490686 0.000000 19 O 4.898589 4.010743 3.222757 0.000000 20 O 5.404875 3.222787 4.010525 2.288095 0.000000 21 C 5.825658 3.831064 3.830924 1.420559 1.420482 22 H 6.680431 4.888761 4.888651 2.075004 2.074922 23 H 6.290487 3.608823 3.608597 2.062526 2.062519 21 22 23 21 C 0.000000 22 H 1.104527 0.000000 23 H 1.093571 1.806983 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.813542 0.705642 1.466782 2 6 0 -1.102757 1.366380 0.287019 3 6 0 -1.102898 -1.366406 0.286903 4 6 0 -0.813618 -0.705793 1.466717 5 6 0 0.755782 0.691692 -0.889945 6 1 0 0.450608 1.346186 -1.694895 7 6 0 0.755785 -0.691707 -0.889961 8 1 0 0.450570 -1.346262 -1.694841 9 1 0 -0.964105 -2.445356 0.238261 10 1 0 -0.963871 2.445322 0.238473 11 6 0 -2.082750 -0.778751 -0.707409 12 1 0 -1.882763 -1.171586 -1.713389 13 1 0 -3.087808 -1.139834 -0.449202 14 6 0 -2.082764 0.778910 -0.707249 15 1 0 -1.882963 1.171954 -1.713183 16 1 0 -3.087780 1.139920 -0.448772 17 1 0 -0.370342 -1.245482 2.299772 18 1 0 -0.370185 1.245204 2.299875 19 8 0 1.797141 1.144066 -0.083113 20 8 0 1.797149 -1.144029 -0.083093 21 6 0 2.587436 -0.000023 0.207541 22 1 0 3.494616 -0.000053 -0.422542 23 1 0 2.855669 0.000028 1.267705 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534246 0.9990796 0.9274522 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 649.1488058051 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= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\Zinan_Wang_EX2_TS_ENDO_OPT_B3LYP_chris.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000119 0.000012 0.000040 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.490586536 A.U. after 7 cycles NFock= 7 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 -0.000000116 -0.000000497 -0.000001071 2 6 -0.000001250 0.000000302 0.000000472 3 6 0.000000561 0.000000255 -0.000000411 4 6 -0.000003228 -0.000000094 0.000000019 5 6 -0.000004906 0.000002912 -0.000005975 6 1 -0.000001088 0.000001674 0.000002925 7 6 0.000006824 0.000003423 0.000007512 8 1 0.000003103 0.000000954 -0.000000544 9 1 -0.000000317 0.000000238 -0.000000369 10 1 0.000000056 0.000000108 -0.000000913 11 6 0.000000470 -0.000000250 -0.000000703 12 1 0.000000690 -0.000000095 -0.000001103 13 1 0.000000315 0.000000083 -0.000001259 14 6 0.000000764 0.000000322 -0.000001453 15 1 0.000000509 -0.000000667 -0.000000915 16 1 0.000000033 0.000000034 -0.000001985 17 1 -0.000001386 0.000000113 -0.000000108 18 1 -0.000001329 0.000000124 0.000000060 19 8 0.000012054 -0.000017521 0.000000150 20 8 -0.000012625 -0.000018491 0.000000751 21 6 0.000001069 0.000025701 0.000001682 22 1 0.000000807 0.000004630 0.000001936 23 1 -0.000001008 -0.000003256 0.000001301 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025701 RMS 0.000005242 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000016272 RMS 0.000001964 Search for a saddle point. Step number 17 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 5 6 7 8 9 10 11 12 13 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02777 0.00020 0.00186 0.00379 0.00413 Eigenvalues --- 0.00709 0.01022 0.01160 0.01203 0.01229 Eigenvalues --- 0.01556 0.01695 0.01907 0.02059 0.02807 Eigenvalues --- 0.03056 0.03251 0.03468 0.03520 0.03816 Eigenvalues --- 0.03984 0.05165 0.05499 0.06004 0.06244 Eigenvalues --- 0.06451 0.06877 0.07455 0.07941 0.08399 Eigenvalues --- 0.09072 0.09725 0.10164 0.11032 0.11550 Eigenvalues --- 0.11655 0.12040 0.13474 0.15947 0.18132 Eigenvalues --- 0.22134 0.23213 0.24448 0.25895 0.26634 Eigenvalues --- 0.27470 0.28835 0.29270 0.29873 0.30270 Eigenvalues --- 0.31585 0.32770 0.33003 0.33675 0.34704 Eigenvalues --- 0.35129 0.35164 0.35970 0.36056 0.37501 Eigenvalues --- 0.42394 0.45228 0.47296 Eigenvectors required to have negative eigenvalues: R9 R4 D69 D67 D78 1 0.49714 0.47211 -0.22138 0.20792 0.19183 D72 D63 R5 R10 D65 1 -0.17781 -0.17680 0.17454 0.16040 0.15389 RFO step: Lambda0=1.897933893D-11 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00012160 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R2 2.66723 0.00000 0.00000 0.00000 0.00000 2.66722 R3 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R4 4.34827 0.00000 0.00000 0.00003 0.00003 4.34830 R5 4.75871 0.00000 0.00000 -0.00005 -0.00005 4.75866 R6 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R7 2.86224 0.00000 0.00000 0.00000 0.00000 2.86224 R8 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R9 4.34839 0.00000 0.00000 -0.00006 -0.00006 4.34833 R10 4.75858 0.00000 0.00000 0.00002 0.00002 4.75860 R11 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R12 2.86224 0.00000 0.00000 0.00000 0.00000 2.86224 R13 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R14 2.04356 0.00000 0.00000 -0.00001 -0.00001 2.04355 R15 2.61425 0.00000 0.00000 0.00001 0.00001 2.61425 R16 2.63212 0.00000 0.00000 0.00003 0.00003 2.63214 R17 4.42222 0.00000 0.00000 0.00035 0.00035 4.42257 R18 2.04355 0.00000 0.00000 0.00001 0.00001 2.04356 R19 2.63213 0.00000 0.00000 -0.00002 -0.00002 2.63211 R20 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 R21 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R22 2.94355 0.00000 0.00000 0.00000 0.00000 2.94355 R23 2.07552 0.00000 0.00000 0.00000 0.00000 2.07552 R24 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R25 2.68447 -0.00002 0.00000 -0.00013 -0.00013 2.68434 R26 2.68432 0.00002 0.00000 0.00012 0.00012 2.68445 R27 2.08725 0.00000 0.00000 0.00001 0.00001 2.08726 R28 2.06655 0.00000 0.00000 -0.00001 -0.00001 2.06654 A1 2.06893 0.00000 0.00000 0.00000 0.00000 2.06893 A2 2.09668 0.00000 0.00000 0.00001 0.00001 2.09669 A3 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A4 1.69850 0.00000 0.00000 -0.00001 -0.00001 1.69850 A5 2.13962 0.00000 0.00000 0.00000 0.00000 2.13962 A6 2.07695 0.00000 0.00000 0.00001 0.00001 2.07696 A7 2.10605 0.00000 0.00000 -0.00003 -0.00003 2.10602 A8 1.73625 0.00000 0.00000 -0.00002 -0.00002 1.73624 A9 1.64397 0.00000 0.00000 0.00004 0.00004 1.64401 A10 1.46478 0.00000 0.00000 0.00000 0.00000 1.46478 A11 1.44987 0.00000 0.00000 0.00003 0.00003 1.44990 A12 2.02369 0.00000 0.00000 0.00001 0.00001 2.02370 A13 1.69845 0.00000 0.00000 0.00000 0.00000 1.69846 A14 2.13957 0.00000 0.00000 0.00000 0.00000 2.13957 A15 2.07695 0.00000 0.00000 -0.00001 -0.00001 2.07694 A16 2.10610 0.00000 0.00000 0.00002 0.00002 2.10612 A17 1.73627 0.00000 0.00000 0.00002 0.00002 1.73629 A18 1.64390 0.00000 0.00000 -0.00002 -0.00002 1.64388 A19 1.46474 0.00000 0.00000 -0.00001 -0.00001 1.46473 A20 1.44986 0.00000 0.00000 0.00000 0.00000 1.44986 A21 2.02368 0.00000 0.00000 -0.00001 -0.00001 2.02367 A22 2.06894 0.00000 0.00000 0.00000 0.00000 2.06894 A23 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A24 2.09668 0.00000 0.00000 -0.00001 -0.00001 2.09667 A25 1.86839 0.00000 0.00000 0.00000 0.00000 1.86839 A26 1.78478 0.00000 0.00000 -0.00003 -0.00003 1.78475 A27 2.22084 0.00000 0.00000 0.00007 0.00007 2.22091 A28 2.03264 0.00000 0.00000 0.00001 0.00001 2.03265 A29 1.90158 0.00000 0.00000 -0.00004 -0.00004 1.90154 A30 0.91678 0.00000 0.00000 -0.00002 -0.00002 0.91676 A31 1.81539 0.00000 0.00000 0.00009 0.00009 1.81548 A32 1.86837 0.00000 0.00000 0.00000 0.00000 1.86837 A33 1.78484 0.00000 0.00000 0.00002 0.00002 1.78486 A34 2.22093 0.00000 0.00000 -0.00006 -0.00006 2.22087 A35 1.90153 0.00000 0.00000 0.00003 0.00003 1.90156 A36 2.03266 0.00000 0.00000 0.00000 0.00000 2.03265 A37 1.92273 0.00000 0.00000 -0.00001 -0.00001 1.92272 A38 1.88598 0.00000 0.00000 0.00001 0.00001 1.88600 A39 1.96917 0.00000 0.00000 0.00000 0.00000 1.96917 A40 1.83824 0.00000 0.00000 0.00000 0.00000 1.83824 A41 1.93667 0.00000 0.00000 0.00000 0.00000 1.93667 A42 1.90562 0.00000 0.00000 0.00000 0.00000 1.90563 A43 1.96918 0.00000 0.00000 0.00000 0.00000 1.96918 A44 1.92274 0.00000 0.00000 0.00002 0.00002 1.92276 A45 1.88596 0.00000 0.00000 -0.00002 -0.00002 1.88594 A46 1.93667 0.00000 0.00000 0.00000 0.00000 1.93667 A47 1.90562 0.00000 0.00000 -0.00001 -0.00001 1.90562 A48 1.83825 0.00000 0.00000 0.00000 0.00000 1.83825 A49 1.77306 0.00000 0.00000 -0.00017 -0.00017 1.77289 A50 1.84718 0.00001 0.00000 0.00002 0.00002 1.84720 A51 1.84724 -0.00001 0.00000 -0.00008 -0.00008 1.84717 A52 1.87261 0.00000 0.00000 -0.00001 -0.00001 1.87259 A53 1.91796 0.00000 0.00000 -0.00002 -0.00002 1.91794 A54 1.91216 0.00000 0.00000 0.00007 0.00007 1.91224 A55 1.91794 0.00000 0.00000 0.00002 0.00002 1.91796 A56 1.91225 0.00000 0.00000 -0.00008 -0.00008 1.91217 A57 1.93005 0.00000 0.00000 0.00001 0.00001 1.93006 D1 -1.15236 0.00000 0.00000 -0.00004 -0.00004 -1.15240 D2 -1.20409 0.00000 0.00000 -0.00001 -0.00001 -1.20410 D3 -2.98726 0.00000 0.00000 -0.00002 -0.00002 -2.98727 D4 0.58099 0.00000 0.00000 0.00000 0.00000 0.58099 D5 1.73967 0.00000 0.00000 0.00000 0.00000 1.73967 D6 1.68794 0.00000 0.00000 0.00002 0.00002 1.68796 D7 -0.09522 0.00000 0.00000 0.00002 0.00002 -0.09521 D8 -2.81016 0.00000 0.00000 0.00003 0.00003 -2.81013 D9 0.00000 0.00000 0.00000 0.00011 0.00011 0.00011 D10 2.89300 0.00000 0.00000 0.00006 0.00006 2.89307 D11 -2.89297 0.00000 0.00000 0.00008 0.00008 -2.89290 D12 0.00003 0.00000 0.00000 0.00003 0.00003 0.00006 D13 0.99646 0.00000 0.00000 -0.00012 -0.00012 0.99634 D14 -1.00151 0.00000 0.00000 -0.00006 -0.00006 -1.00157 D15 3.11060 0.00000 0.00000 -0.00011 -0.00011 3.11049 D16 1.11263 0.00000 0.00000 -0.00005 -0.00005 1.11258 D17 -1.12711 0.00000 0.00000 -0.00009 -0.00009 -1.12720 D18 -3.12507 0.00000 0.00000 -0.00003 -0.00003 -3.12511 D19 2.43218 0.00000 0.00000 0.00006 0.00006 2.43224 D20 -1.74429 0.00000 0.00000 0.00008 0.00008 -1.74421 D21 0.30024 0.00000 0.00000 0.00008 0.00008 0.30032 D22 -0.55060 0.00000 0.00000 -0.00021 -0.00021 -0.55081 D23 -2.72555 0.00000 0.00000 -0.00023 -0.00023 -2.72578 D24 1.55796 0.00000 0.00000 -0.00023 -0.00023 1.55773 D25 1.21333 0.00000 0.00000 -0.00020 -0.00020 1.21314 D26 -0.96162 0.00000 0.00000 -0.00021 -0.00021 -0.96183 D27 -2.96129 0.00000 0.00000 -0.00022 -0.00022 -2.96151 D28 1.61310 0.00000 0.00000 -0.00020 -0.00020 1.61289 D29 -0.56186 0.00000 0.00000 -0.00022 -0.00022 -0.56208 D30 -2.56153 0.00000 0.00000 -0.00022 -0.00022 -2.56175 D31 3.00526 0.00000 0.00000 -0.00019 -0.00019 3.00507 D32 0.83031 0.00000 0.00000 -0.00021 -0.00021 0.83010 D33 -1.16937 0.00000 0.00000 -0.00021 -0.00021 -1.16958 D34 1.15234 0.00000 0.00000 -0.00004 -0.00004 1.15231 D35 -1.73971 0.00000 0.00000 0.00001 0.00001 -1.73970 D36 1.20415 0.00000 0.00000 0.00000 0.00000 1.20415 D37 -1.68790 0.00000 0.00000 0.00004 0.00004 -1.68786 D38 2.98723 0.00000 0.00000 -0.00002 -0.00002 2.98722 D39 0.09518 0.00000 0.00000 0.00003 0.00003 0.09521 D40 -0.58091 0.00000 0.00000 -0.00002 -0.00002 -0.58093 D41 2.81022 0.00000 0.00000 0.00003 0.00003 2.81025 D42 -0.99657 0.00000 0.00000 -0.00012 -0.00012 -0.99669 D43 1.00136 0.00000 0.00000 -0.00008 -0.00008 1.00128 D44 -3.11071 0.00000 0.00000 -0.00011 -0.00011 -3.11083 D45 -1.11278 0.00000 0.00000 -0.00007 -0.00007 -1.11286 D46 1.12701 0.00000 0.00000 -0.00010 -0.00010 1.12691 D47 3.12494 0.00000 0.00000 -0.00006 -0.00006 3.12488 D48 2.72528 0.00000 0.00000 -0.00020 -0.00020 2.72508 D49 -1.55824 0.00000 0.00000 -0.00020 -0.00020 -1.55844 D50 0.55033 0.00000 0.00000 -0.00019 -0.00019 0.55014 D51 0.96144 0.00000 0.00000 -0.00020 -0.00020 0.96124 D52 2.96110 0.00000 0.00000 -0.00020 -0.00020 2.96091 D53 -1.21351 0.00000 0.00000 -0.00019 -0.00019 -1.21370 D54 0.56163 0.00000 0.00000 -0.00021 -0.00021 0.56143 D55 2.56130 0.00000 0.00000 -0.00021 -0.00021 2.56109 D56 -1.61331 0.00000 0.00000 -0.00020 -0.00020 -1.61351 D57 -0.83048 0.00000 0.00000 -0.00020 -0.00020 -0.83068 D58 1.16919 0.00000 0.00000 -0.00020 -0.00020 1.16898 D59 -3.00542 0.00000 0.00000 -0.00019 -0.00019 -3.00562 D60 1.28059 0.00000 0.00000 0.00007 0.00007 1.28066 D61 -2.44520 0.00000 0.00000 0.00013 0.00013 -2.44507 D62 0.00007 0.00000 0.00000 0.00013 0.00013 0.00020 D63 1.77286 0.00000 0.00000 0.00016 0.00016 1.77302 D64 -1.91787 0.00000 0.00000 0.00010 0.00010 -1.91777 D65 -1.77288 0.00000 0.00000 0.00015 0.00015 -1.77273 D66 -0.00008 0.00000 0.00000 0.00018 0.00018 0.00009 D67 2.59237 0.00000 0.00000 0.00012 0.00012 2.59249 D68 1.91796 0.00000 0.00000 0.00009 0.00009 1.91805 D69 -2.59243 0.00000 0.00000 0.00011 0.00011 -2.59232 D70 0.00003 0.00000 0.00000 0.00005 0.00005 0.00008 D71 2.16061 0.00000 0.00000 0.00008 0.00008 2.16070 D72 -2.47171 0.00000 0.00000 0.00003 0.00003 -2.47169 D73 0.18713 0.00000 0.00000 0.00011 0.00011 0.18724 D74 -0.42607 0.00000 0.00000 -0.00011 -0.00011 -0.42618 D75 0.34128 0.00000 0.00000 -0.00019 -0.00019 0.34109 D76 -2.16066 0.00000 0.00000 -0.00019 -0.00019 -2.16085 D77 -0.18719 0.00000 0.00000 -0.00017 -0.00017 -0.18736 D78 2.47178 0.00000 0.00000 -0.00024 -0.00024 2.47154 D79 0.00017 0.00000 0.00000 0.00028 0.00028 0.00045 D80 2.16749 0.00000 0.00000 0.00031 0.00031 2.16780 D81 -2.09714 0.00000 0.00000 0.00031 0.00031 -2.09683 D82 -2.16714 0.00000 0.00000 0.00030 0.00030 -2.16684 D83 0.00018 0.00000 0.00000 0.00033 0.00033 0.00051 D84 2.01874 0.00000 0.00000 0.00032 0.00032 2.01906 D85 2.09750 0.00000 0.00000 0.00030 0.00030 2.09780 D86 -2.01837 0.00000 0.00000 0.00033 0.00033 -2.01804 D87 0.00019 0.00000 0.00000 0.00032 0.00032 0.00052 D88 0.61990 0.00000 0.00000 0.00016 0.00016 0.62006 D89 -1.57361 0.00000 0.00000 0.00014 0.00014 -1.57347 D90 2.64966 0.00000 0.00000 0.00015 0.00015 2.64981 D91 -0.30142 0.00000 0.00000 -0.00022 -0.00022 -0.30163 D92 1.78326 0.00000 0.00000 -0.00021 -0.00021 1.78305 D93 -2.37604 0.00000 0.00000 -0.00016 -0.00016 -2.37620 D94 0.30144 0.00000 0.00000 0.00024 0.00024 0.30168 D95 -1.78325 0.00000 0.00000 0.00025 0.00025 -1.78300 D96 2.37601 0.00000 0.00000 0.00028 0.00028 2.37629 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000593 0.001800 YES RMS Displacement 0.000122 0.001200 YES Predicted change in Energy=-3.289250D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3828 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4114 -DE/DX = 0.0 ! ! R3 R(1,18) 1.0871 -DE/DX = 0.0 ! ! R4 R(2,5) 2.301 -DE/DX = 0.0 ! ! R5 R(2,6) 2.5182 -DE/DX = 0.0 ! ! R6 R(2,10) 1.0889 -DE/DX = 0.0 ! ! R7 R(2,14) 1.5146 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3828 -DE/DX = 0.0 ! ! R9 R(3,7) 2.3011 -DE/DX = 0.0 ! ! R10 R(3,8) 2.5181 -DE/DX = 0.0 ! ! R11 R(3,9) 1.0889 -DE/DX = 0.0 ! ! R12 R(3,11) 1.5146 -DE/DX = 0.0 ! ! R13 R(4,17) 1.0871 -DE/DX = 0.0 ! ! R14 R(5,6) 1.0814 -DE/DX = 0.0 ! ! R15 R(5,7) 1.3834 -DE/DX = 0.0 ! ! R16 R(5,19) 1.3929 -DE/DX = 0.0 ! ! R17 R(6,15) 2.3401 -DE/DX = 0.0 ! ! R18 R(7,8) 1.0814 -DE/DX = 0.0 ! ! R19 R(7,20) 1.3929 -DE/DX = 0.0 ! ! R20 R(11,12) 1.0983 -DE/DX = 0.0 ! ! R21 R(11,13) 1.0987 -DE/DX = 0.0 ! ! R22 R(11,14) 1.5577 -DE/DX = 0.0 ! ! R23 R(14,15) 1.0983 -DE/DX = 0.0 ! ! R24 R(14,16) 1.0987 -DE/DX = 0.0 ! ! R25 R(19,21) 1.4206 -DE/DX = 0.0 ! ! R26 R(20,21) 1.4205 -DE/DX = 0.0 ! ! R27 R(21,22) 1.1045 -DE/DX = 0.0 ! ! R28 R(21,23) 1.0936 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.5409 -DE/DX = 0.0 ! ! A2 A(2,1,18) 120.1312 -DE/DX = 0.0 ! ! A3 A(4,1,18) 119.762 -DE/DX = 0.0 ! ! A4 A(1,2,5) 97.317 -DE/DX = 0.0 ! ! A5 A(1,2,6) 122.5909 -DE/DX = 0.0 ! ! A6 A(1,2,10) 119.0002 -DE/DX = 0.0 ! ! A7 A(1,2,14) 120.668 -DE/DX = 0.0 ! ! A8 A(5,2,10) 99.48 -DE/DX = 0.0 ! ! A9 A(5,2,14) 94.1927 -DE/DX = 0.0 ! ! A10 A(6,2,10) 83.9257 -DE/DX = 0.0 ! ! A11 A(6,2,14) 83.0714 -DE/DX = 0.0 ! ! A12 A(10,2,14) 115.9487 -DE/DX = 0.0 ! ! A13 A(4,3,7) 97.3143 -DE/DX = 0.0 ! ! A14 A(4,3,8) 122.5883 -DE/DX = 0.0 ! ! A15 A(4,3,9) 119.0005 -DE/DX = 0.0 ! ! A16 A(4,3,11) 120.6704 -DE/DX = 0.0 ! ! A17 A(7,3,9) 99.4812 -DE/DX = 0.0 ! ! A18 A(7,3,11) 94.1888 -DE/DX = 0.0 ! ! A19 A(8,3,9) 83.9233 -DE/DX = 0.0 ! ! A20 A(8,3,11) 83.0707 -DE/DX = 0.0 ! ! A21 A(9,3,11) 115.9485 -DE/DX = 0.0 ! ! A22 A(1,4,3) 118.5415 -DE/DX = 0.0 ! ! A23 A(1,4,17) 119.7622 -DE/DX = 0.0 ! ! A24 A(3,4,17) 120.1306 -DE/DX = 0.0 ! ! A25 A(2,5,7) 107.051 -DE/DX = 0.0 ! ! A26 A(2,5,19) 102.2603 -DE/DX = 0.0 ! ! A27 A(6,5,7) 127.2445 -DE/DX = 0.0 ! ! A28 A(6,5,19) 116.4616 -DE/DX = 0.0 ! ! A29 A(7,5,19) 108.9526 -DE/DX = 0.0 ! ! A30 A(2,6,15) 52.5278 -DE/DX = 0.0 ! ! A31 A(5,6,15) 104.0144 -DE/DX = 0.0 ! ! A32 A(3,7,5) 107.0498 -DE/DX = 0.0 ! ! A33 A(3,7,20) 102.264 -DE/DX = 0.0 ! ! A34 A(5,7,8) 127.2498 -DE/DX = 0.0 ! ! A35 A(5,7,20) 108.9497 -DE/DX = 0.0 ! ! A36 A(8,7,20) 116.4626 -DE/DX = 0.0 ! ! A37 A(3,11,12) 110.1643 -DE/DX = 0.0 ! ! A38 A(3,11,13) 108.0588 -DE/DX = 0.0 ! ! A39 A(3,11,14) 112.8254 -DE/DX = 0.0 ! ! A40 A(12,11,13) 105.3234 -DE/DX = 0.0 ! ! A41 A(12,11,14) 110.9629 -DE/DX = 0.0 ! ! A42 A(13,11,14) 109.1842 -DE/DX = 0.0 ! ! A43 A(2,14,11) 112.8255 -DE/DX = 0.0 ! ! A44 A(2,14,15) 110.1647 -DE/DX = 0.0 ! ! A45 A(2,14,16) 108.0576 -DE/DX = 0.0 ! ! A46 A(11,14,15) 110.9629 -DE/DX = 0.0 ! ! A47 A(11,14,16) 109.1841 -DE/DX = 0.0 ! ! A48 A(15,14,16) 105.3242 -DE/DX = 0.0 ! ! A49 A(6,15,14) 101.5891 -DE/DX = 0.0 ! ! A50 A(5,19,21) 105.8358 -DE/DX = 0.0 ! ! A51 A(7,20,21) 105.8392 -DE/DX = 0.0 ! ! A52 A(19,21,20) 107.2924 -DE/DX = 0.0 ! ! A53 A(19,21,22) 109.8909 -DE/DX = 0.0 ! ! A54 A(19,21,23) 109.5588 -DE/DX = 0.0 ! ! A55 A(20,21,22) 109.8896 -DE/DX = 0.0 ! ! A56 A(20,21,23) 109.5636 -DE/DX = 0.0 ! ! A57 A(22,21,23) 110.5835 -DE/DX = 0.0 ! ! D1 D(4,1,2,5) -66.0255 -DE/DX = 0.0 ! ! D2 D(4,1,2,6) -68.9894 -DE/DX = 0.0 ! ! D3 D(4,1,2,10) -171.1572 -DE/DX = 0.0 ! ! D4 D(4,1,2,14) 33.2883 -DE/DX = 0.0 ! ! D5 D(18,1,2,5) 99.6757 -DE/DX = 0.0 ! ! D6 D(18,1,2,6) 96.7119 -DE/DX = 0.0 ! ! D7 D(18,1,2,10) -5.4559 -DE/DX = 0.0 ! ! D8 D(18,1,2,14) -161.0104 -DE/DX = 0.0 ! ! D9 D(2,1,4,3) 0.0003 -DE/DX = 0.0 ! ! D10 D(2,1,4,17) 165.7568 -DE/DX = 0.0 ! ! D11 D(18,1,4,3) -165.7551 -DE/DX = 0.0 ! ! D12 D(18,1,4,17) 0.0015 -DE/DX = 0.0 ! ! D13 D(1,2,5,7) 57.0928 -DE/DX = 0.0 ! ! D14 D(1,2,5,19) -57.3823 -DE/DX = 0.0 ! ! D15 D(10,2,5,7) 178.2242 -DE/DX = 0.0 ! ! D16 D(10,2,5,19) 63.7491 -DE/DX = 0.0 ! ! D17 D(14,2,5,7) -64.5784 -DE/DX = 0.0 ! ! D18 D(14,2,5,19) -179.0535 -DE/DX = 0.0 ! ! D19 D(1,2,6,15) 139.3534 -DE/DX = 0.0 ! ! D20 D(10,2,6,15) -99.9403 -DE/DX = 0.0 ! ! D21 D(14,2,6,15) 17.2023 -DE/DX = 0.0 ! ! D22 D(1,2,14,11) -31.5471 -DE/DX = 0.0 ! ! D23 D(1,2,14,15) -156.1626 -DE/DX = 0.0 ! ! D24 D(1,2,14,16) 89.2644 -DE/DX = 0.0 ! ! D25 D(5,2,14,11) 69.5188 -DE/DX = 0.0 ! ! D26 D(5,2,14,15) -55.0968 -DE/DX = 0.0 ! ! D27 D(5,2,14,16) -169.6697 -DE/DX = 0.0 ! ! D28 D(6,2,14,11) 92.4236 -DE/DX = 0.0 ! ! D29 D(6,2,14,15) -32.192 -DE/DX = 0.0 ! ! D30 D(6,2,14,16) -146.7649 -DE/DX = 0.0 ! ! D31 D(10,2,14,11) 172.1888 -DE/DX = 0.0 ! ! D32 D(10,2,14,15) 47.5732 -DE/DX = 0.0 ! ! D33 D(10,2,14,16) -66.9997 -DE/DX = 0.0 ! ! D34 D(7,3,4,1) 66.0244 -DE/DX = 0.0 ! ! D35 D(7,3,4,17) -99.6782 -DE/DX = 0.0 ! ! D36 D(8,3,4,1) 68.9929 -DE/DX = 0.0 ! ! D37 D(8,3,4,17) -96.7096 -DE/DX = 0.0 ! ! D38 D(9,3,4,1) 171.1558 -DE/DX = 0.0 ! ! D39 D(9,3,4,17) 5.4532 -DE/DX = 0.0 ! ! D40 D(11,3,4,1) -33.2836 -DE/DX = 0.0 ! ! D41 D(11,3,4,17) 161.0138 -DE/DX = 0.0 ! ! D42 D(4,3,7,5) -57.0995 -DE/DX = 0.0 ! ! D43 D(4,3,7,20) 57.3735 -DE/DX = 0.0 ! ! D44 D(9,3,7,5) -178.2307 -DE/DX = 0.0 ! ! D45 D(9,3,7,20) -63.7578 -DE/DX = 0.0 ! ! D46 D(11,3,7,5) 64.5729 -DE/DX = 0.0 ! ! D47 D(11,3,7,20) 179.0458 -DE/DX = 0.0 ! ! D48 D(4,3,11,12) 156.1469 -DE/DX = 0.0 ! ! D49 D(4,3,11,13) -89.2807 -DE/DX = 0.0 ! ! D50 D(4,3,11,14) 31.5317 -DE/DX = 0.0 ! ! D51 D(7,3,11,12) 55.0863 -DE/DX = 0.0 ! ! D52 D(7,3,11,13) 169.6587 -DE/DX = 0.0 ! ! D53 D(7,3,11,14) -69.5289 -DE/DX = 0.0 ! ! D54 D(8,3,11,12) 32.1793 -DE/DX = 0.0 ! ! D55 D(8,3,11,13) 146.7517 -DE/DX = 0.0 ! ! D56 D(8,3,11,14) -92.4359 -DE/DX = 0.0 ! ! D57 D(9,3,11,12) -47.5829 -DE/DX = 0.0 ! ! D58 D(9,3,11,13) 66.9895 -DE/DX = 0.0 ! ! D59 D(9,3,11,14) -172.1981 -DE/DX = 0.0 ! ! D60 D(7,5,6,15) 73.3723 -DE/DX = 0.0 ! ! D61 D(19,5,6,15) -140.0995 -DE/DX = 0.0 ! ! D62 D(2,5,7,3) 0.0039 -DE/DX = 0.0 ! ! D63 D(2,5,7,8) 101.5776 -DE/DX = 0.0 ! ! D64 D(2,5,7,20) -109.8858 -DE/DX = 0.0 ! ! D65 D(6,5,7,3) -101.5784 -DE/DX = 0.0 ! ! D66 D(6,5,7,8) -0.0047 -DE/DX = 0.0 ! ! D67 D(6,5,7,20) 148.5319 -DE/DX = 0.0 ! ! D68 D(19,5,7,3) 109.8912 -DE/DX = 0.0 ! ! D69 D(19,5,7,8) -148.5351 -DE/DX = 0.0 ! ! D70 D(19,5,7,20) 0.0015 -DE/DX = 0.0 ! ! D71 D(2,5,19,21) 123.7941 -DE/DX = 0.0 ! ! D72 D(6,5,19,21) -141.6187 -DE/DX = 0.0 ! ! D73 D(7,5,19,21) 10.7219 -DE/DX = 0.0 ! ! D74 D(2,6,15,14) -24.4119 -DE/DX = 0.0 ! ! D75 D(5,6,15,14) 19.5537 -DE/DX = 0.0 ! ! D76 D(3,7,20,21) -123.7965 -DE/DX = 0.0 ! ! D77 D(5,7,20,21) -10.7251 -DE/DX = 0.0 ! ! D78 D(8,7,20,21) 141.6227 -DE/DX = 0.0 ! ! D79 D(3,11,14,2) 0.0096 -DE/DX = 0.0 ! ! D80 D(3,11,14,15) 124.1878 -DE/DX = 0.0 ! ! D81 D(3,11,14,16) -120.1572 -DE/DX = 0.0 ! ! D82 D(12,11,14,2) -124.168 -DE/DX = 0.0 ! ! D83 D(12,11,14,15) 0.0102 -DE/DX = 0.0 ! ! D84 D(12,11,14,16) 115.6652 -DE/DX = 0.0 ! ! D85 D(13,11,14,2) 120.178 -DE/DX = 0.0 ! ! D86 D(13,11,14,15) -115.6439 -DE/DX = 0.0 ! ! D87 D(13,11,14,16) 0.0111 -DE/DX = 0.0 ! ! D88 D(2,14,15,6) 35.5176 -DE/DX = 0.0 ! ! D89 D(11,14,15,6) -90.1612 -DE/DX = 0.0 ! ! D90 D(16,14,15,6) 151.8141 -DE/DX = 0.0 ! ! D91 D(5,19,21,20) -17.2698 -DE/DX = 0.0 ! ! D92 D(5,19,21,22) 102.1734 -DE/DX = 0.0 ! ! D93 D(5,19,21,23) -136.1372 -DE/DX = 0.0 ! ! D94 D(7,20,21,19) 17.2712 -DE/DX = 0.0 ! ! D95 D(7,20,21,22) -102.1729 -DE/DX = 0.0 ! ! D96 D(7,20,21,23) 136.1355 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.777270 0.705647 1.531185 2 6 0 -1.105021 1.366346 0.361520 3 6 0 -1.105041 -1.366440 0.361464 4 6 0 -0.777285 -0.705789 1.531152 5 6 0 0.713982 0.691715 -0.875701 6 1 0 0.382565 1.346179 -1.670232 7 6 0 0.714047 -0.691684 -0.875689 8 1 0 0.382651 -1.346269 -1.670123 9 1 0 -0.967868 -2.445385 0.308322 10 1 0 -0.967848 2.445293 0.308427 11 6 0 -2.116977 -0.778849 -0.600217 12 1 0 -1.950045 -1.171697 -1.612202 13 1 0 -3.113018 -1.139972 -0.309205 14 6 0 -2.117056 0.778811 -0.600088 15 1 0 -1.950344 1.171843 -1.612037 16 1 0 -3.113078 1.139782 -0.308823 17 1 0 -0.306924 -1.245439 2.349244 18 1 0 -0.306876 1.245247 2.349291 19 8 0 1.781201 1.144153 -0.103437 20 8 0 1.781313 -1.143942 -0.103371 21 6 0 2.580648 0.000105 0.161186 22 1 0 3.466693 0.000102 -0.498286 23 1 0 2.883478 0.000192 1.211991 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382773 0.000000 3 C 2.401921 2.732786 0.000000 4 C 1.411435 2.401914 1.382770 0.000000 5 C 2.831453 2.301003 3.012545 3.157505 0.000000 6 H 3.464761 2.518200 3.701224 3.975510 1.081406 7 C 3.157468 3.012504 2.301071 2.831458 1.383399 8 H 3.975443 3.701219 2.518130 3.464654 2.212299 9 H 3.385369 3.814569 1.088927 2.134907 3.751257 10 H 2.134906 1.088927 3.814569 3.385363 2.702915 11 C 2.922570 2.559464 1.514630 2.518500 3.201997 12 H 3.844568 3.324351 2.155763 3.387198 3.333434 13 H 3.499866 3.280786 2.129097 3.005175 4.280412 14 C 2.518472 1.514630 2.559464 2.922534 2.845756 15 H 3.387224 2.155767 3.324473 3.844633 2.805592 16 H 3.005013 2.129081 3.280647 3.499652 3.894677 17 H 2.167299 3.377785 2.145438 1.087078 3.898088 18 H 1.087077 2.145445 3.377785 2.167297 3.427700 19 O 3.067581 2.931865 3.853519 3.555280 1.392856 20 O 3.555151 3.853387 2.931999 3.067584 2.259497 21 C 3.694631 3.935848 3.935970 3.694700 2.244527 22 H 4.756866 4.848346 4.848439 4.756916 2.863248 23 H 3.741742 4.300907 4.301089 3.741853 3.089236 6 7 8 9 10 6 H 0.000000 7 C 2.212253 0.000000 8 H 2.692448 1.081402 0.000000 9 H 4.484897 2.702996 2.635564 0.000000 10 H 2.635671 3.751204 4.484914 4.890678 0.000000 11 C 3.450853 2.845731 2.777553 2.218836 3.541359 12 H 3.432803 2.805397 2.339935 2.505067 4.211430 13 H 4.500271 3.894650 3.756907 2.585945 4.223428 14 C 2.777629 3.202102 3.451011 3.541367 2.218838 15 H 2.340138 3.333755 3.433238 4.211576 2.505026 16 H 3.757067 4.280478 4.500412 4.223294 2.585995 17 H 4.831984 3.427714 4.079337 2.458065 4.268871 18 H 4.079471 3.898010 4.831883 4.268867 2.458073 19 O 2.109940 2.259533 3.257707 4.540012 3.069181 20 O 3.257645 1.392864 2.109954 3.069404 4.539832 21 C 3.161894 2.244522 3.161900 4.312080 4.311896 22 H 3.563317 2.863225 3.563318 5.127997 5.127855 23 H 4.046413 3.089261 4.046440 4.650842 4.650555 11 12 13 14 15 11 C 0.000000 12 H 1.098322 0.000000 13 H 1.098724 1.746801 0.000000 14 C 1.557661 2.203804 2.181348 0.000000 15 H 2.203803 2.343540 2.897182 1.098320 0.000000 16 H 2.181347 2.897306 2.279754 1.098724 1.746810 17 H 3.491893 4.289329 3.866865 4.009081 4.922990 18 H 4.009118 4.922911 4.542170 3.491869 4.289347 19 O 4.374989 4.643461 5.404901 3.946714 4.025056 20 O 3.946747 4.024969 4.898659 4.375042 4.643727 21 C 4.822259 5.004518 5.825708 4.822276 5.004716 22 H 5.638664 5.652873 6.680428 5.638706 5.653115 23 H 5.375459 5.719470 6.290626 5.375428 5.719593 16 17 18 19 20 16 H 0.000000 17 H 4.541927 0.000000 18 H 3.866713 2.490686 0.000000 19 O 4.898589 4.010743 3.222757 0.000000 20 O 5.404875 3.222787 4.010525 2.288095 0.000000 21 C 5.825658 3.831064 3.830924 1.420559 1.420482 22 H 6.680431 4.888761 4.888651 2.075004 2.074922 23 H 6.290487 3.608823 3.608597 2.062526 2.062519 21 22 23 21 C 0.000000 22 H 1.104527 0.000000 23 H 1.093571 1.806983 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.813542 0.705642 1.466782 2 6 0 -1.102757 1.366380 0.287019 3 6 0 -1.102898 -1.366406 0.286903 4 6 0 -0.813618 -0.705793 1.466717 5 6 0 0.755782 0.691692 -0.889945 6 1 0 0.450608 1.346186 -1.694895 7 6 0 0.755785 -0.691707 -0.889961 8 1 0 0.450570 -1.346262 -1.694841 9 1 0 -0.964105 -2.445356 0.238261 10 1 0 -0.963871 2.445322 0.238473 11 6 0 -2.082750 -0.778751 -0.707409 12 1 0 -1.882763 -1.171586 -1.713389 13 1 0 -3.087808 -1.139834 -0.449202 14 6 0 -2.082764 0.778910 -0.707249 15 1 0 -1.882963 1.171954 -1.713183 16 1 0 -3.087780 1.139920 -0.448772 17 1 0 -0.370342 -1.245482 2.299772 18 1 0 -0.370185 1.245204 2.299875 19 8 0 1.797141 1.144066 -0.083113 20 8 0 1.797149 -1.144029 -0.083093 21 6 0 2.587436 -0.000023 0.207541 22 1 0 3.494616 -0.000053 -0.422542 23 1 0 2.855669 0.000028 1.267705 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534246 0.9990796 0.9274522 ********************************************************************** 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 -- -19.16815 -19.16814 -10.28602 -10.23738 -10.23677 Alpha occ. eigenvalues -- -10.18578 -10.18561 -10.18500 -10.18498 -10.16918 Alpha occ. eigenvalues -- -10.16869 -1.10211 -1.00641 -0.83058 -0.76110 Alpha occ. eigenvalues -- -0.73599 -0.72996 -0.64146 -0.60785 -0.60673 Alpha occ. eigenvalues -- -0.58529 -0.52881 -0.50067 -0.49469 -0.47084 Alpha occ. eigenvalues -- -0.45309 -0.45144 -0.43988 -0.40847 -0.39752 Alpha occ. eigenvalues -- -0.38848 -0.37953 -0.36268 -0.35121 -0.34583 Alpha occ. eigenvalues -- -0.32850 -0.32252 -0.31725 -0.27465 -0.19648 Alpha occ. eigenvalues -- -0.19052 Alpha virt. eigenvalues -- -0.00462 0.01543 0.08100 0.10931 0.11268 Alpha virt. eigenvalues -- 0.11965 0.13058 0.13383 0.14566 0.15451 Alpha virt. eigenvalues -- 0.16965 0.17165 0.17519 0.18002 0.19723 Alpha virt. eigenvalues -- 0.20300 0.21251 0.24290 0.24319 0.24789 Alpha virt. eigenvalues -- 0.30577 0.31743 0.32867 0.37585 0.43552 Alpha virt. eigenvalues -- 0.47078 0.48268 0.48732 0.50574 0.53041 Alpha virt. eigenvalues -- 0.53410 0.54682 0.57017 0.57365 0.58250 Alpha virt. eigenvalues -- 0.58292 0.60597 0.62645 0.64668 0.65172 Alpha virt. eigenvalues -- 0.68029 0.69177 0.72548 0.73815 0.74711 Alpha virt. eigenvalues -- 0.76306 0.80486 0.81303 0.82474 0.83568 Alpha virt. eigenvalues -- 0.84782 0.84911 0.85911 0.86660 0.88230 Alpha virt. eigenvalues -- 0.88805 0.89108 0.89725 0.90402 0.91950 Alpha virt. eigenvalues -- 0.95055 0.96227 0.97337 0.98560 1.01136 Alpha virt. eigenvalues -- 1.05344 1.07612 1.12044 1.12967 1.14032 Alpha virt. eigenvalues -- 1.14811 1.19962 1.20299 1.25152 1.28998 Alpha virt. eigenvalues -- 1.31433 1.32933 1.39991 1.41503 1.44140 Alpha virt. eigenvalues -- 1.46298 1.48673 1.53314 1.56387 1.58414 Alpha virt. eigenvalues -- 1.62900 1.64403 1.67985 1.73242 1.74684 Alpha virt. eigenvalues -- 1.75980 1.79216 1.85800 1.87089 1.89381 Alpha virt. eigenvalues -- 1.89864 1.94418 1.96128 1.96313 1.98887 Alpha virt. eigenvalues -- 2.01316 2.01546 2.02324 2.05926 2.07782 Alpha virt. eigenvalues -- 2.09882 2.11357 2.18123 2.18373 2.23785 Alpha virt. eigenvalues -- 2.26189 2.27822 2.27963 2.31629 2.31862 Alpha virt. eigenvalues -- 2.37240 2.41459 2.44860 2.45990 2.46406 Alpha virt. eigenvalues -- 2.48233 2.51089 2.55041 2.59078 2.63366 Alpha virt. eigenvalues -- 2.64875 2.67413 2.69191 2.70151 2.75476 Alpha virt. eigenvalues -- 2.76759 2.80346 2.88868 2.89675 2.94339 Alpha virt. eigenvalues -- 3.13276 3.13759 4.01188 4.12432 4.12774 Alpha virt. eigenvalues -- 4.22312 4.28836 4.36077 4.37992 4.44863 Alpha virt. eigenvalues -- 4.50900 4.60326 4.87096 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.863758 0.567554 -0.040452 0.513839 -0.014280 -0.000241 2 C 0.567554 4.996750 -0.023076 -0.040453 0.108684 -0.025384 3 C -0.040452 -0.023076 4.996737 0.567569 -0.005100 0.001566 4 C 0.513839 -0.040453 0.567569 4.863723 -0.027136 0.001155 5 C -0.014280 0.108684 -0.005100 -0.027136 4.925828 0.363412 6 H -0.000241 -0.025384 0.001566 0.001155 0.363412 0.566957 7 C -0.027142 -0.005098 0.108677 -0.014276 0.511384 -0.045553 8 H 0.001155 0.001566 -0.025384 -0.000242 -0.045550 -0.000242 9 H 0.007059 0.000197 0.361727 -0.038390 0.000944 -0.000045 10 H -0.038391 0.361729 0.000197 0.007059 -0.008926 0.000007 11 C -0.030118 -0.035089 0.371244 -0.024796 -0.008676 0.000177 12 H 0.000899 0.001628 -0.037711 0.003489 0.000464 -0.000511 13 H 0.001827 0.002206 -0.034289 -0.005804 0.000388 0.000014 14 C -0.024796 0.371235 -0.035092 -0.030116 -0.016334 -0.002064 15 H 0.003490 -0.037706 0.001630 0.000899 -0.005287 0.007910 16 H -0.005808 -0.034291 0.002204 0.001828 0.002106 -0.000275 17 H -0.050071 0.005863 -0.049076 0.366954 0.000247 0.000012 18 H 0.366954 -0.049076 0.005863 -0.050070 0.000046 -0.000105 19 O 0.001624 -0.020450 -0.000063 0.002494 0.232649 -0.034867 20 O 0.002496 -0.000064 -0.020444 0.001624 -0.040899 0.002095 21 C 0.002094 0.001062 0.001062 0.002093 -0.062513 0.005511 22 H 0.000173 -0.000104 -0.000104 0.000173 0.005054 0.000721 23 H -0.000027 0.000223 0.000223 -0.000027 0.005085 -0.000316 7 8 9 10 11 12 1 C -0.027142 0.001155 0.007059 -0.038391 -0.030118 0.000899 2 C -0.005098 0.001566 0.000197 0.361729 -0.035089 0.001628 3 C 0.108677 -0.025384 0.361727 0.000197 0.371244 -0.037711 4 C -0.014276 -0.000242 -0.038390 0.007059 -0.024796 0.003489 5 C 0.511384 -0.045550 0.000944 -0.008926 -0.008676 0.000464 6 H -0.045553 -0.000242 -0.000045 0.000007 0.000177 -0.000511 7 C 4.925829 0.363412 -0.008925 0.000944 -0.016328 -0.005290 8 H 0.363412 0.566942 0.000007 -0.000045 -0.002067 0.007913 9 H -0.008925 0.000007 0.610158 -0.000003 -0.053192 -0.001211 10 H 0.000944 -0.000045 -0.000003 0.610154 0.005215 -0.000165 11 C -0.016328 -0.002067 -0.053192 0.005215 5.075079 0.356909 12 H -0.005290 0.007913 -0.001211 -0.000165 0.356909 0.625254 13 H 0.002106 -0.000275 -0.000543 -0.000109 0.368641 -0.043451 14 C -0.008677 0.000178 0.005215 -0.053190 0.329149 -0.028744 15 H 0.000464 -0.000510 -0.000165 -0.001212 -0.028745 -0.011487 16 H 0.000388 0.000014 -0.000109 -0.000542 -0.035155 0.004712 17 H 0.000046 -0.000105 -0.007911 -0.000146 0.005622 -0.000185 18 H 0.000247 0.000012 -0.000146 -0.007911 -0.000116 0.000016 19 O -0.040896 0.002095 -0.000014 0.000695 0.000172 -0.000004 20 O 0.232651 -0.034864 0.000694 -0.000014 0.000367 0.000142 21 C -0.062516 0.005511 -0.000074 -0.000074 0.000003 -0.000011 22 H 0.005052 0.000721 0.000000 0.000000 0.000003 0.000001 23 H 0.005087 -0.000316 0.000003 0.000003 -0.000003 -0.000001 13 14 15 16 17 18 1 C 0.001827 -0.024796 0.003490 -0.005808 -0.050071 0.366954 2 C 0.002206 0.371235 -0.037706 -0.034291 0.005863 -0.049076 3 C -0.034289 -0.035092 0.001630 0.002204 -0.049076 0.005863 4 C -0.005804 -0.030116 0.000899 0.001828 0.366954 -0.050070 5 C 0.000388 -0.016334 -0.005287 0.002106 0.000247 0.000046 6 H 0.000014 -0.002064 0.007910 -0.000275 0.000012 -0.000105 7 C 0.002106 -0.008677 0.000464 0.000388 0.000046 0.000247 8 H -0.000275 0.000178 -0.000510 0.000014 -0.000105 0.000012 9 H -0.000543 0.005215 -0.000165 -0.000109 -0.007911 -0.000146 10 H -0.000109 -0.053190 -0.001212 -0.000542 -0.000146 -0.007911 11 C 0.368641 0.329149 -0.028745 -0.035155 0.005622 -0.000116 12 H -0.043451 -0.028744 -0.011487 0.004712 -0.000185 0.000016 13 H 0.601475 -0.035154 0.004711 -0.010679 -0.000064 -0.000002 14 C -0.035154 5.075079 0.356913 0.368641 -0.000116 0.005622 15 H 0.004711 0.356913 0.625240 -0.043448 0.000016 -0.000185 16 H -0.010679 0.368641 -0.043448 0.601475 -0.000002 -0.000064 17 H -0.000064 -0.000116 0.000016 -0.000002 0.612035 -0.007056 18 H -0.000002 0.005622 -0.000185 -0.000064 -0.007056 0.612034 19 O -0.000001 0.000367 0.000142 -0.000024 -0.000013 0.000455 20 O -0.000024 0.000172 -0.000004 -0.000001 0.000455 -0.000013 21 C 0.000000 0.000003 -0.000011 0.000000 0.000109 0.000109 22 H 0.000000 0.000003 0.000001 0.000000 0.000002 0.000002 23 H 0.000000 -0.000003 -0.000001 0.000000 0.000088 0.000088 19 20 21 22 23 1 C 0.001624 0.002496 0.002094 0.000173 -0.000027 2 C -0.020450 -0.000064 0.001062 -0.000104 0.000223 3 C -0.000063 -0.020444 0.001062 -0.000104 0.000223 4 C 0.002494 0.001624 0.002093 0.000173 -0.000027 5 C 0.232649 -0.040899 -0.062513 0.005054 0.005085 6 H -0.034867 0.002095 0.005511 0.000721 -0.000316 7 C -0.040896 0.232651 -0.062516 0.005052 0.005087 8 H 0.002095 -0.034864 0.005511 0.000721 -0.000316 9 H -0.000014 0.000694 -0.000074 0.000000 0.000003 10 H 0.000695 -0.000014 -0.000074 0.000000 0.000003 11 C 0.000172 0.000367 0.000003 0.000003 -0.000003 12 H -0.000004 0.000142 -0.000011 0.000001 -0.000001 13 H -0.000001 -0.000024 0.000000 0.000000 0.000000 14 C 0.000367 0.000172 0.000003 0.000003 -0.000003 15 H 0.000142 -0.000004 -0.000011 0.000001 -0.000001 16 H -0.000024 -0.000001 0.000000 0.000000 0.000000 17 H -0.000013 0.000455 0.000109 0.000002 0.000088 18 H 0.000455 -0.000013 0.000109 0.000002 0.000088 19 O 8.198895 -0.046016 0.265655 -0.050466 -0.034081 20 O -0.046016 8.198846 0.265684 -0.050476 -0.034082 21 C 0.265655 0.265684 4.653400 0.344924 0.370048 22 H -0.050466 -0.050476 0.344924 0.685954 -0.067647 23 H -0.034081 -0.034082 0.370048 -0.067647 0.603077 Mulliken charges: 1 1 C -0.101597 2 C -0.147906 3 C -0.147907 4 C -0.101589 5 C 0.078407 6 H 0.160064 7 C 0.078411 8 H 0.160074 9 H 0.124722 10 H 0.124725 11 C -0.278296 12 H 0.127343 13 H 0.149025 14 C -0.278292 15 H 0.127347 16 H 0.149027 17 H 0.123298 18 H 0.123298 19 O -0.478348 20 O -0.478325 21 C 0.207926 22 H 0.126014 23 H 0.152577 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021701 2 C -0.023181 3 C -0.023185 4 C 0.021710 5 C 0.238471 7 C 0.238485 11 C -0.001927 14 C -0.001918 19 O -0.478348 20 O -0.478325 21 C 0.486517 Electronic spatial extent (au): = 1485.1414 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1277 Y= -0.0002 Z= -1.0840 Tot= 1.0915 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5576 YY= -66.3031 ZZ= -62.1438 XY= -0.0003 XZ= 2.8243 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4439 YY= -2.3016 ZZ= 1.8577 XY= -0.0003 XZ= 2.8243 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 28.7682 YYY= -0.0009 ZZZ= -0.9046 XYY= -4.0791 XXY= -0.0008 XXZ= 0.4503 XZZ= 11.0207 YZZ= -0.0002 YYZ= -2.8064 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.8723 YYYY= -453.5190 ZZZZ= -374.8196 XXXY= -0.0021 XXXZ= 18.8561 YYYX= 0.0001 YYYZ= 0.0005 ZZZX= 10.3965 ZZZY= -0.0015 XXYY= -281.2160 XXZZ= -255.2221 YYZZ= -134.5002 XXYZ= 0.0016 YYXZ= 1.1866 ZZXY= 0.0002 N-N= 6.491488058051D+02 E-N=-2.463405392327D+03 KE= 4.958692927281D+02 1|1| IMPERIAL COLLEGE-CHWS-291|FTS|RB3LYP|6-31G(d)|C9H12O2|ZW4415|12-M ar-2018|0||# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connecti vity integral=grid=ultrafine||Title Card Required||0,1|C,-0.777270337, 0.7056467386,1.5311850694|C,-1.1050205616,1.3663462427,0.3615199415|C, -1.1050413802,-1.3664395582,0.3614640687|C,-0.7772852949,-0.7057885228 ,1.5311519105|C,0.7139823062,0.6917153751,-0.8757009386|H,0.3825649932 ,1.3461788474,-1.6702318843|C,0.7140474089,-0.691683897,-0.8756892209| H,0.3826505171,-1.3462690391,-1.6701226965|H,-0.9678680907,-2.44538460 37,0.3083217212|H,-0.9678482115,2.4452929635,0.3084272669|C,-2.1169769 916,-0.7788494787,-0.6002165909|H,-1.9500448523,-1.1716970148,-1.61220 21349|H,-3.1130180793,-1.1399716558,-0.3092052897|C,-2.1170563021,0.77 88111519,-0.600087667|H,-1.9503443063,1.1718428731,-1.6120366974|H,-3. 1130781498,1.1397820384,-0.3088229204|H,-0.3069236724,-1.2454392439,2. 3492442658|H,-0.3068759698,1.2452465308,2.3492914745|O,1.7812014182,1. 1441532723,-0.1034367617|O,1.7813132802,-1.1439419053,-0.1033707489|C, 2.5806479911,0.00010509,0.1611863392|H,3.466693125,0.0001021451,-0.498 285776|H,2.8834781595,0.0001916504,1.2119912694||Version=EM64W-G09RevD .01|State=1-A|HF=-500.4905865|RMSD=4.540e-009|RMSF=5.242e-006|Dipole=- 0.0641933,-0.0001002,-0.4246035|Quadrupole=0.468679,-1.7111719,1.24249 29,-0.0000788,2.1297218,0.0002832|PG=C01 [X(C9H12O2)]||@ WHEN ALL ELSE FAILS, TRY THE BOSS'S SUGGESTION. Job cpu time: 0 days 0 hours 39 minutes 19.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 12 13:18:14 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: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\Zinan_Wang_EX2_TS_ENDO_OPT_B3LYP_chris.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.777270337,0.7056467386,1.5311850694 C,0,-1.1050205616,1.3663462427,0.3615199415 C,0,-1.1050413802,-1.3664395582,0.3614640687 C,0,-0.7772852949,-0.7057885228,1.5311519105 C,0,0.7139823062,0.6917153751,-0.8757009386 H,0,0.3825649932,1.3461788474,-1.6702318843 C,0,0.7140474089,-0.691683897,-0.8756892209 H,0,0.3826505171,-1.3462690391,-1.6701226965 H,0,-0.9678680907,-2.4453846037,0.3083217212 H,0,-0.9678482115,2.4452929635,0.3084272669 C,0,-2.1169769916,-0.7788494787,-0.6002165909 H,0,-1.9500448523,-1.1716970148,-1.6122021349 H,0,-3.1130180793,-1.1399716558,-0.3092052897 C,0,-2.1170563021,0.7788111519,-0.600087667 H,0,-1.9503443063,1.1718428731,-1.6120366974 H,0,-3.1130781498,1.1397820384,-0.3088229204 H,0,-0.3069236724,-1.2454392439,2.3492442658 H,0,-0.3068759698,1.2452465308,2.3492914745 O,0,1.7812014182,1.1441532723,-0.1034367617 O,0,1.7813132802,-1.1439419053,-0.1033707489 C,0,2.5806479911,0.00010509,0.1611863392 H,0,3.466693125,0.0001021451,-0.498285776 H,0,2.8834781595,0.0001916504,1.2119912694 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3828 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4114 calculate D2E/DX2 analytically ! ! R3 R(1,18) 1.0871 calculate D2E/DX2 analytically ! ! R4 R(2,5) 2.301 calculate D2E/DX2 analytically ! ! R5 R(2,6) 2.5182 calculate D2E/DX2 analytically ! ! R6 R(2,10) 1.0889 calculate D2E/DX2 analytically ! ! R7 R(2,14) 1.5146 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.3828 calculate D2E/DX2 analytically ! ! R9 R(3,7) 2.3011 calculate D2E/DX2 analytically ! ! R10 R(3,8) 2.5181 calculate D2E/DX2 analytically ! ! R11 R(3,9) 1.0889 calculate D2E/DX2 analytically ! ! R12 R(3,11) 1.5146 calculate D2E/DX2 analytically ! ! R13 R(4,17) 1.0871 calculate D2E/DX2 analytically ! ! R14 R(5,6) 1.0814 calculate D2E/DX2 analytically ! ! R15 R(5,7) 1.3834 calculate D2E/DX2 analytically ! ! R16 R(5,19) 1.3929 calculate D2E/DX2 analytically ! ! R17 R(6,15) 2.3401 calculate D2E/DX2 analytically ! ! R18 R(7,8) 1.0814 calculate D2E/DX2 analytically ! ! R19 R(7,20) 1.3929 calculate D2E/DX2 analytically ! ! R20 R(11,12) 1.0983 calculate D2E/DX2 analytically ! ! R21 R(11,13) 1.0987 calculate D2E/DX2 analytically ! ! R22 R(11,14) 1.5577 calculate D2E/DX2 analytically ! ! R23 R(14,15) 1.0983 calculate D2E/DX2 analytically ! ! R24 R(14,16) 1.0987 calculate D2E/DX2 analytically ! ! R25 R(19,21) 1.4206 calculate D2E/DX2 analytically ! ! R26 R(20,21) 1.4205 calculate D2E/DX2 analytically ! ! R27 R(21,22) 1.1045 calculate D2E/DX2 analytically ! ! R28 R(21,23) 1.0936 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.5409 calculate D2E/DX2 analytically ! ! A2 A(2,1,18) 120.1312 calculate D2E/DX2 analytically ! ! A3 A(4,1,18) 119.762 calculate D2E/DX2 analytically ! ! A4 A(1,2,5) 97.317 calculate D2E/DX2 analytically ! ! A5 A(1,2,6) 122.5909 calculate D2E/DX2 analytically ! ! A6 A(1,2,10) 119.0002 calculate D2E/DX2 analytically ! ! A7 A(1,2,14) 120.668 calculate D2E/DX2 analytically ! ! A8 A(5,2,10) 99.48 calculate D2E/DX2 analytically ! ! A9 A(5,2,14) 94.1927 calculate D2E/DX2 analytically ! ! A10 A(6,2,10) 83.9257 calculate D2E/DX2 analytically ! ! A11 A(6,2,14) 83.0714 calculate D2E/DX2 analytically ! ! A12 A(10,2,14) 115.9487 calculate D2E/DX2 analytically ! ! A13 A(4,3,7) 97.3143 calculate D2E/DX2 analytically ! ! A14 A(4,3,8) 122.5883 calculate D2E/DX2 analytically ! ! A15 A(4,3,9) 119.0005 calculate D2E/DX2 analytically ! ! A16 A(4,3,11) 120.6704 calculate D2E/DX2 analytically ! ! A17 A(7,3,9) 99.4812 calculate D2E/DX2 analytically ! ! A18 A(7,3,11) 94.1888 calculate D2E/DX2 analytically ! ! A19 A(8,3,9) 83.9233 calculate D2E/DX2 analytically ! ! A20 A(8,3,11) 83.0707 calculate D2E/DX2 analytically ! ! A21 A(9,3,11) 115.9485 calculate D2E/DX2 analytically ! ! A22 A(1,4,3) 118.5415 calculate D2E/DX2 analytically ! ! A23 A(1,4,17) 119.7622 calculate D2E/DX2 analytically ! ! A24 A(3,4,17) 120.1306 calculate D2E/DX2 analytically ! ! A25 A(2,5,7) 107.051 calculate D2E/DX2 analytically ! ! A26 A(2,5,19) 102.2603 calculate D2E/DX2 analytically ! ! A27 A(6,5,7) 127.2445 calculate D2E/DX2 analytically ! ! A28 A(6,5,19) 116.4616 calculate D2E/DX2 analytically ! ! A29 A(7,5,19) 108.9526 calculate D2E/DX2 analytically ! ! A30 A(2,6,15) 52.5278 calculate D2E/DX2 analytically ! ! A31 A(5,6,15) 104.0144 calculate D2E/DX2 analytically ! ! A32 A(3,7,5) 107.0498 calculate D2E/DX2 analytically ! ! A33 A(3,7,20) 102.264 calculate D2E/DX2 analytically ! ! A34 A(5,7,8) 127.2498 calculate D2E/DX2 analytically ! ! A35 A(5,7,20) 108.9497 calculate D2E/DX2 analytically ! ! A36 A(8,7,20) 116.4626 calculate D2E/DX2 analytically ! ! A37 A(3,11,12) 110.1643 calculate D2E/DX2 analytically ! ! A38 A(3,11,13) 108.0588 calculate D2E/DX2 analytically ! ! A39 A(3,11,14) 112.8254 calculate D2E/DX2 analytically ! ! A40 A(12,11,13) 105.3234 calculate D2E/DX2 analytically ! ! A41 A(12,11,14) 110.9629 calculate D2E/DX2 analytically ! ! A42 A(13,11,14) 109.1842 calculate D2E/DX2 analytically ! ! A43 A(2,14,11) 112.8255 calculate D2E/DX2 analytically ! ! A44 A(2,14,15) 110.1647 calculate D2E/DX2 analytically ! ! A45 A(2,14,16) 108.0576 calculate D2E/DX2 analytically ! ! A46 A(11,14,15) 110.9629 calculate D2E/DX2 analytically ! ! A47 A(11,14,16) 109.1841 calculate D2E/DX2 analytically ! ! A48 A(15,14,16) 105.3242 calculate D2E/DX2 analytically ! ! A49 A(6,15,14) 101.5891 calculate D2E/DX2 analytically ! ! A50 A(5,19,21) 105.8358 calculate D2E/DX2 analytically ! ! A51 A(7,20,21) 105.8392 calculate D2E/DX2 analytically ! ! A52 A(19,21,20) 107.2924 calculate D2E/DX2 analytically ! ! A53 A(19,21,22) 109.8909 calculate D2E/DX2 analytically ! ! A54 A(19,21,23) 109.5588 calculate D2E/DX2 analytically ! ! A55 A(20,21,22) 109.8896 calculate D2E/DX2 analytically ! ! A56 A(20,21,23) 109.5636 calculate D2E/DX2 analytically ! ! A57 A(22,21,23) 110.5835 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,5) -66.0255 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,6) -68.9894 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,10) -171.1572 calculate D2E/DX2 analytically ! ! D4 D(4,1,2,14) 33.2883 calculate D2E/DX2 analytically ! ! D5 D(18,1,2,5) 99.6757 calculate D2E/DX2 analytically ! ! D6 D(18,1,2,6) 96.7119 calculate D2E/DX2 analytically ! ! D7 D(18,1,2,10) -5.4559 calculate D2E/DX2 analytically ! ! D8 D(18,1,2,14) -161.0104 calculate D2E/DX2 analytically ! ! D9 D(2,1,4,3) 0.0003 calculate D2E/DX2 analytically ! ! D10 D(2,1,4,17) 165.7568 calculate D2E/DX2 analytically ! ! D11 D(18,1,4,3) -165.7551 calculate D2E/DX2 analytically ! ! D12 D(18,1,4,17) 0.0015 calculate D2E/DX2 analytically ! ! D13 D(1,2,5,7) 57.0928 calculate D2E/DX2 analytically ! ! D14 D(1,2,5,19) -57.3823 calculate D2E/DX2 analytically ! ! D15 D(10,2,5,7) 178.2242 calculate D2E/DX2 analytically ! ! D16 D(10,2,5,19) 63.7491 calculate D2E/DX2 analytically ! ! D17 D(14,2,5,7) -64.5784 calculate D2E/DX2 analytically ! ! D18 D(14,2,5,19) -179.0535 calculate D2E/DX2 analytically ! ! D19 D(1,2,6,15) 139.3534 calculate D2E/DX2 analytically ! ! D20 D(10,2,6,15) -99.9403 calculate D2E/DX2 analytically ! ! D21 D(14,2,6,15) 17.2023 calculate D2E/DX2 analytically ! ! D22 D(1,2,14,11) -31.5471 calculate D2E/DX2 analytically ! ! D23 D(1,2,14,15) -156.1626 calculate D2E/DX2 analytically ! ! D24 D(1,2,14,16) 89.2644 calculate D2E/DX2 analytically ! ! D25 D(5,2,14,11) 69.5188 calculate D2E/DX2 analytically ! ! D26 D(5,2,14,15) -55.0968 calculate D2E/DX2 analytically ! ! D27 D(5,2,14,16) -169.6697 calculate D2E/DX2 analytically ! ! D28 D(6,2,14,11) 92.4236 calculate D2E/DX2 analytically ! ! D29 D(6,2,14,15) -32.192 calculate D2E/DX2 analytically ! ! D30 D(6,2,14,16) -146.7649 calculate D2E/DX2 analytically ! ! D31 D(10,2,14,11) 172.1888 calculate D2E/DX2 analytically ! ! D32 D(10,2,14,15) 47.5732 calculate D2E/DX2 analytically ! ! D33 D(10,2,14,16) -66.9997 calculate D2E/DX2 analytically ! ! D34 D(7,3,4,1) 66.0244 calculate D2E/DX2 analytically ! ! D35 D(7,3,4,17) -99.6782 calculate D2E/DX2 analytically ! ! D36 D(8,3,4,1) 68.9929 calculate D2E/DX2 analytically ! ! D37 D(8,3,4,17) -96.7096 calculate D2E/DX2 analytically ! ! D38 D(9,3,4,1) 171.1558 calculate D2E/DX2 analytically ! ! D39 D(9,3,4,17) 5.4532 calculate D2E/DX2 analytically ! ! D40 D(11,3,4,1) -33.2836 calculate D2E/DX2 analytically ! ! D41 D(11,3,4,17) 161.0138 calculate D2E/DX2 analytically ! ! D42 D(4,3,7,5) -57.0995 calculate D2E/DX2 analytically ! ! D43 D(4,3,7,20) 57.3735 calculate D2E/DX2 analytically ! ! D44 D(9,3,7,5) -178.2307 calculate D2E/DX2 analytically ! ! D45 D(9,3,7,20) -63.7578 calculate D2E/DX2 analytically ! ! D46 D(11,3,7,5) 64.5729 calculate D2E/DX2 analytically ! ! D47 D(11,3,7,20) 179.0458 calculate D2E/DX2 analytically ! ! D48 D(4,3,11,12) 156.1469 calculate D2E/DX2 analytically ! ! D49 D(4,3,11,13) -89.2807 calculate D2E/DX2 analytically ! ! D50 D(4,3,11,14) 31.5317 calculate D2E/DX2 analytically ! ! D51 D(7,3,11,12) 55.0863 calculate D2E/DX2 analytically ! ! D52 D(7,3,11,13) 169.6587 calculate D2E/DX2 analytically ! ! D53 D(7,3,11,14) -69.5289 calculate D2E/DX2 analytically ! ! D54 D(8,3,11,12) 32.1793 calculate D2E/DX2 analytically ! ! D55 D(8,3,11,13) 146.7517 calculate D2E/DX2 analytically ! ! D56 D(8,3,11,14) -92.4359 calculate D2E/DX2 analytically ! ! D57 D(9,3,11,12) -47.5829 calculate D2E/DX2 analytically ! ! D58 D(9,3,11,13) 66.9895 calculate D2E/DX2 analytically ! ! D59 D(9,3,11,14) -172.1981 calculate D2E/DX2 analytically ! ! D60 D(7,5,6,15) 73.3723 calculate D2E/DX2 analytically ! ! D61 D(19,5,6,15) -140.0995 calculate D2E/DX2 analytically ! ! D62 D(2,5,7,3) 0.0039 calculate D2E/DX2 analytically ! ! D63 D(2,5,7,8) 101.5776 calculate D2E/DX2 analytically ! ! D64 D(2,5,7,20) -109.8858 calculate D2E/DX2 analytically ! ! D65 D(6,5,7,3) -101.5784 calculate D2E/DX2 analytically ! ! D66 D(6,5,7,8) -0.0047 calculate D2E/DX2 analytically ! ! D67 D(6,5,7,20) 148.5319 calculate D2E/DX2 analytically ! ! D68 D(19,5,7,3) 109.8912 calculate D2E/DX2 analytically ! ! D69 D(19,5,7,8) -148.5351 calculate D2E/DX2 analytically ! ! D70 D(19,5,7,20) 0.0015 calculate D2E/DX2 analytically ! ! D71 D(2,5,19,21) 123.7941 calculate D2E/DX2 analytically ! ! D72 D(6,5,19,21) -141.6187 calculate D2E/DX2 analytically ! ! D73 D(7,5,19,21) 10.7219 calculate D2E/DX2 analytically ! ! D74 D(2,6,15,14) -24.4119 calculate D2E/DX2 analytically ! ! D75 D(5,6,15,14) 19.5537 calculate D2E/DX2 analytically ! ! D76 D(3,7,20,21) -123.7965 calculate D2E/DX2 analytically ! ! D77 D(5,7,20,21) -10.7251 calculate D2E/DX2 analytically ! ! D78 D(8,7,20,21) 141.6227 calculate D2E/DX2 analytically ! ! D79 D(3,11,14,2) 0.0096 calculate D2E/DX2 analytically ! ! D80 D(3,11,14,15) 124.1878 calculate D2E/DX2 analytically ! ! D81 D(3,11,14,16) -120.1572 calculate D2E/DX2 analytically ! ! D82 D(12,11,14,2) -124.168 calculate D2E/DX2 analytically ! ! D83 D(12,11,14,15) 0.0102 calculate D2E/DX2 analytically ! ! D84 D(12,11,14,16) 115.6652 calculate D2E/DX2 analytically ! ! D85 D(13,11,14,2) 120.178 calculate D2E/DX2 analytically ! ! D86 D(13,11,14,15) -115.6439 calculate D2E/DX2 analytically ! ! D87 D(13,11,14,16) 0.0111 calculate D2E/DX2 analytically ! ! D88 D(2,14,15,6) 35.5176 calculate D2E/DX2 analytically ! ! D89 D(11,14,15,6) -90.1612 calculate D2E/DX2 analytically ! ! D90 D(16,14,15,6) 151.8141 calculate D2E/DX2 analytically ! ! D91 D(5,19,21,20) -17.2698 calculate D2E/DX2 analytically ! ! D92 D(5,19,21,22) 102.1734 calculate D2E/DX2 analytically ! ! D93 D(5,19,21,23) -136.1372 calculate D2E/DX2 analytically ! ! D94 D(7,20,21,19) 17.2712 calculate D2E/DX2 analytically ! ! D95 D(7,20,21,22) -102.1729 calculate D2E/DX2 analytically ! ! D96 D(7,20,21,23) 136.1355 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.777270 0.705647 1.531185 2 6 0 -1.105021 1.366346 0.361520 3 6 0 -1.105041 -1.366440 0.361464 4 6 0 -0.777285 -0.705789 1.531152 5 6 0 0.713982 0.691715 -0.875701 6 1 0 0.382565 1.346179 -1.670232 7 6 0 0.714047 -0.691684 -0.875689 8 1 0 0.382651 -1.346269 -1.670123 9 1 0 -0.967868 -2.445385 0.308322 10 1 0 -0.967848 2.445293 0.308427 11 6 0 -2.116977 -0.778849 -0.600217 12 1 0 -1.950045 -1.171697 -1.612202 13 1 0 -3.113018 -1.139972 -0.309205 14 6 0 -2.117056 0.778811 -0.600088 15 1 0 -1.950344 1.171843 -1.612037 16 1 0 -3.113078 1.139782 -0.308823 17 1 0 -0.306924 -1.245439 2.349244 18 1 0 -0.306876 1.245247 2.349291 19 8 0 1.781201 1.144153 -0.103437 20 8 0 1.781313 -1.143942 -0.103371 21 6 0 2.580648 0.000105 0.161186 22 1 0 3.466693 0.000102 -0.498286 23 1 0 2.883478 0.000192 1.211991 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382773 0.000000 3 C 2.401921 2.732786 0.000000 4 C 1.411435 2.401914 1.382770 0.000000 5 C 2.831453 2.301003 3.012545 3.157505 0.000000 6 H 3.464761 2.518200 3.701224 3.975510 1.081406 7 C 3.157468 3.012504 2.301071 2.831458 1.383399 8 H 3.975443 3.701219 2.518130 3.464654 2.212299 9 H 3.385369 3.814569 1.088927 2.134907 3.751257 10 H 2.134906 1.088927 3.814569 3.385363 2.702915 11 C 2.922570 2.559464 1.514630 2.518500 3.201997 12 H 3.844568 3.324351 2.155763 3.387198 3.333434 13 H 3.499866 3.280786 2.129097 3.005175 4.280412 14 C 2.518472 1.514630 2.559464 2.922534 2.845756 15 H 3.387224 2.155767 3.324473 3.844633 2.805592 16 H 3.005013 2.129081 3.280647 3.499652 3.894677 17 H 2.167299 3.377785 2.145438 1.087078 3.898088 18 H 1.087077 2.145445 3.377785 2.167297 3.427700 19 O 3.067581 2.931865 3.853519 3.555280 1.392856 20 O 3.555151 3.853387 2.931999 3.067584 2.259497 21 C 3.694631 3.935848 3.935970 3.694700 2.244527 22 H 4.756866 4.848346 4.848439 4.756916 2.863248 23 H 3.741742 4.300907 4.301089 3.741853 3.089236 6 7 8 9 10 6 H 0.000000 7 C 2.212253 0.000000 8 H 2.692448 1.081402 0.000000 9 H 4.484897 2.702996 2.635564 0.000000 10 H 2.635671 3.751204 4.484914 4.890678 0.000000 11 C 3.450853 2.845731 2.777553 2.218836 3.541359 12 H 3.432803 2.805397 2.339935 2.505067 4.211430 13 H 4.500271 3.894650 3.756907 2.585945 4.223428 14 C 2.777629 3.202102 3.451011 3.541367 2.218838 15 H 2.340138 3.333755 3.433238 4.211576 2.505026 16 H 3.757067 4.280478 4.500412 4.223294 2.585995 17 H 4.831984 3.427714 4.079337 2.458065 4.268871 18 H 4.079471 3.898010 4.831883 4.268867 2.458073 19 O 2.109940 2.259533 3.257707 4.540012 3.069181 20 O 3.257645 1.392864 2.109954 3.069404 4.539832 21 C 3.161894 2.244522 3.161900 4.312080 4.311896 22 H 3.563317 2.863225 3.563318 5.127997 5.127855 23 H 4.046413 3.089261 4.046440 4.650842 4.650555 11 12 13 14 15 11 C 0.000000 12 H 1.098322 0.000000 13 H 1.098724 1.746801 0.000000 14 C 1.557661 2.203804 2.181348 0.000000 15 H 2.203803 2.343540 2.897182 1.098320 0.000000 16 H 2.181347 2.897306 2.279754 1.098724 1.746810 17 H 3.491893 4.289329 3.866865 4.009081 4.922990 18 H 4.009118 4.922911 4.542170 3.491869 4.289347 19 O 4.374989 4.643461 5.404901 3.946714 4.025056 20 O 3.946747 4.024969 4.898659 4.375042 4.643727 21 C 4.822259 5.004518 5.825708 4.822276 5.004716 22 H 5.638664 5.652873 6.680428 5.638706 5.653115 23 H 5.375459 5.719470 6.290626 5.375428 5.719593 16 17 18 19 20 16 H 0.000000 17 H 4.541927 0.000000 18 H 3.866713 2.490686 0.000000 19 O 4.898589 4.010743 3.222757 0.000000 20 O 5.404875 3.222787 4.010525 2.288095 0.000000 21 C 5.825658 3.831064 3.830924 1.420559 1.420482 22 H 6.680431 4.888761 4.888651 2.075004 2.074922 23 H 6.290487 3.608823 3.608597 2.062526 2.062519 21 22 23 21 C 0.000000 22 H 1.104527 0.000000 23 H 1.093571 1.806983 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.813542 0.705642 1.466782 2 6 0 -1.102757 1.366380 0.287019 3 6 0 -1.102898 -1.366406 0.286903 4 6 0 -0.813618 -0.705793 1.466717 5 6 0 0.755782 0.691692 -0.889945 6 1 0 0.450608 1.346186 -1.694895 7 6 0 0.755785 -0.691707 -0.889961 8 1 0 0.450570 -1.346262 -1.694841 9 1 0 -0.964105 -2.445356 0.238261 10 1 0 -0.963871 2.445322 0.238473 11 6 0 -2.082750 -0.778751 -0.707409 12 1 0 -1.882763 -1.171586 -1.713389 13 1 0 -3.087808 -1.139834 -0.449202 14 6 0 -2.082764 0.778910 -0.707249 15 1 0 -1.882963 1.171954 -1.713183 16 1 0 -3.087780 1.139920 -0.448772 17 1 0 -0.370342 -1.245482 2.299772 18 1 0 -0.370185 1.245204 2.299875 19 8 0 1.797141 1.144066 -0.083113 20 8 0 1.797149 -1.144029 -0.083093 21 6 0 2.587436 -0.000023 0.207541 22 1 0 3.494616 -0.000053 -0.422542 23 1 0 2.855669 0.000028 1.267705 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534246 0.9990796 0.9274522 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 649.1488058051 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= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\Zinan_Wang_EX2_TS_ENDO_OPT_B3LYP_chris.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) = -500.490586536 A.U. after 1 cycles NFock= 1 Conv=0.43D-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= 1.28D+02 6.57D+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= 2.61D+01 8.85D-01. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.79D-01 8.97D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 5.86D-04 4.58D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.07D-06 1.41D-04. 49 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.23D-10 2.85D-06. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 6.99D-13 1.05D-07. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 5.81D-16 3.32D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 399 with 72 vectors. Isotropic polarizability for W= 0.000000 101.59 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 -- -19.16815 -19.16814 -10.28602 -10.23738 -10.23677 Alpha occ. eigenvalues -- -10.18578 -10.18561 -10.18500 -10.18498 -10.16918 Alpha occ. eigenvalues -- -10.16869 -1.10211 -1.00641 -0.83058 -0.76110 Alpha occ. eigenvalues -- -0.73599 -0.72996 -0.64146 -0.60785 -0.60673 Alpha occ. eigenvalues -- -0.58530 -0.52881 -0.50067 -0.49469 -0.47084 Alpha occ. eigenvalues -- -0.45309 -0.45144 -0.43988 -0.40847 -0.39752 Alpha occ. eigenvalues -- -0.38848 -0.37953 -0.36268 -0.35121 -0.34583 Alpha occ. eigenvalues -- -0.32850 -0.32252 -0.31725 -0.27465 -0.19648 Alpha occ. eigenvalues -- -0.19052 Alpha virt. eigenvalues -- -0.00462 0.01543 0.08100 0.10931 0.11268 Alpha virt. eigenvalues -- 0.11965 0.13058 0.13383 0.14566 0.15451 Alpha virt. eigenvalues -- 0.16965 0.17165 0.17519 0.18002 0.19723 Alpha virt. eigenvalues -- 0.20300 0.21251 0.24290 0.24319 0.24789 Alpha virt. eigenvalues -- 0.30577 0.31743 0.32867 0.37585 0.43552 Alpha virt. eigenvalues -- 0.47078 0.48268 0.48732 0.50574 0.53041 Alpha virt. eigenvalues -- 0.53410 0.54682 0.57017 0.57365 0.58250 Alpha virt. eigenvalues -- 0.58292 0.60597 0.62645 0.64668 0.65172 Alpha virt. eigenvalues -- 0.68029 0.69177 0.72548 0.73815 0.74711 Alpha virt. eigenvalues -- 0.76306 0.80486 0.81303 0.82474 0.83568 Alpha virt. eigenvalues -- 0.84782 0.84911 0.85911 0.86660 0.88230 Alpha virt. eigenvalues -- 0.88805 0.89108 0.89725 0.90402 0.91950 Alpha virt. eigenvalues -- 0.95055 0.96227 0.97337 0.98560 1.01136 Alpha virt. eigenvalues -- 1.05344 1.07612 1.12044 1.12967 1.14032 Alpha virt. eigenvalues -- 1.14811 1.19962 1.20299 1.25152 1.28998 Alpha virt. eigenvalues -- 1.31433 1.32933 1.39991 1.41503 1.44140 Alpha virt. eigenvalues -- 1.46298 1.48673 1.53314 1.56387 1.58414 Alpha virt. eigenvalues -- 1.62900 1.64403 1.67985 1.73242 1.74684 Alpha virt. eigenvalues -- 1.75980 1.79216 1.85800 1.87089 1.89381 Alpha virt. eigenvalues -- 1.89864 1.94418 1.96128 1.96313 1.98887 Alpha virt. eigenvalues -- 2.01316 2.01546 2.02324 2.05926 2.07782 Alpha virt. eigenvalues -- 2.09882 2.11357 2.18123 2.18373 2.23785 Alpha virt. eigenvalues -- 2.26189 2.27822 2.27963 2.31629 2.31862 Alpha virt. eigenvalues -- 2.37240 2.41459 2.44860 2.45990 2.46406 Alpha virt. eigenvalues -- 2.48233 2.51089 2.55041 2.59078 2.63366 Alpha virt. eigenvalues -- 2.64875 2.67413 2.69191 2.70151 2.75476 Alpha virt. eigenvalues -- 2.76759 2.80346 2.88868 2.89675 2.94339 Alpha virt. eigenvalues -- 3.13276 3.13759 4.01188 4.12432 4.12774 Alpha virt. eigenvalues -- 4.22312 4.28836 4.36077 4.37992 4.44863 Alpha virt. eigenvalues -- 4.50900 4.60326 4.87096 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.863758 0.567554 -0.040452 0.513839 -0.014280 -0.000241 2 C 0.567554 4.996749 -0.023076 -0.040453 0.108684 -0.025384 3 C -0.040452 -0.023076 4.996738 0.567569 -0.005100 0.001566 4 C 0.513839 -0.040453 0.567569 4.863724 -0.027136 0.001155 5 C -0.014280 0.108684 -0.005100 -0.027136 4.925827 0.363412 6 H -0.000241 -0.025384 0.001566 0.001155 0.363412 0.566957 7 C -0.027142 -0.005098 0.108677 -0.014276 0.511384 -0.045553 8 H 0.001155 0.001566 -0.025384 -0.000242 -0.045550 -0.000242 9 H 0.007059 0.000197 0.361727 -0.038390 0.000944 -0.000045 10 H -0.038391 0.361729 0.000197 0.007059 -0.008926 0.000007 11 C -0.030118 -0.035089 0.371244 -0.024796 -0.008676 0.000177 12 H 0.000899 0.001628 -0.037711 0.003489 0.000464 -0.000511 13 H 0.001827 0.002206 -0.034289 -0.005804 0.000388 0.000014 14 C -0.024796 0.371235 -0.035092 -0.030116 -0.016334 -0.002064 15 H 0.003490 -0.037706 0.001630 0.000899 -0.005287 0.007910 16 H -0.005808 -0.034291 0.002204 0.001828 0.002106 -0.000275 17 H -0.050071 0.005863 -0.049076 0.366954 0.000247 0.000012 18 H 0.366954 -0.049076 0.005863 -0.050070 0.000046 -0.000105 19 O 0.001624 -0.020450 -0.000063 0.002494 0.232649 -0.034867 20 O 0.002496 -0.000064 -0.020444 0.001624 -0.040899 0.002095 21 C 0.002094 0.001062 0.001062 0.002093 -0.062512 0.005511 22 H 0.000173 -0.000104 -0.000104 0.000173 0.005054 0.000721 23 H -0.000027 0.000223 0.000223 -0.000027 0.005085 -0.000316 7 8 9 10 11 12 1 C -0.027142 0.001155 0.007059 -0.038391 -0.030118 0.000899 2 C -0.005098 0.001566 0.000197 0.361729 -0.035089 0.001628 3 C 0.108677 -0.025384 0.361727 0.000197 0.371244 -0.037711 4 C -0.014276 -0.000242 -0.038390 0.007059 -0.024796 0.003489 5 C 0.511384 -0.045550 0.000944 -0.008926 -0.008676 0.000464 6 H -0.045553 -0.000242 -0.000045 0.000007 0.000177 -0.000511 7 C 4.925830 0.363412 -0.008925 0.000944 -0.016328 -0.005290 8 H 0.363412 0.566942 0.000007 -0.000045 -0.002067 0.007913 9 H -0.008925 0.000007 0.610158 -0.000003 -0.053192 -0.001211 10 H 0.000944 -0.000045 -0.000003 0.610154 0.005215 -0.000165 11 C -0.016328 -0.002067 -0.053192 0.005215 5.075079 0.356909 12 H -0.005290 0.007913 -0.001211 -0.000165 0.356909 0.625254 13 H 0.002106 -0.000275 -0.000543 -0.000109 0.368641 -0.043451 14 C -0.008677 0.000178 0.005215 -0.053190 0.329149 -0.028744 15 H 0.000464 -0.000510 -0.000165 -0.001212 -0.028745 -0.011487 16 H 0.000388 0.000014 -0.000109 -0.000542 -0.035155 0.004712 17 H 0.000046 -0.000105 -0.007911 -0.000146 0.005622 -0.000185 18 H 0.000247 0.000012 -0.000146 -0.007911 -0.000116 0.000016 19 O -0.040896 0.002095 -0.000014 0.000695 0.000172 -0.000004 20 O 0.232650 -0.034864 0.000694 -0.000014 0.000367 0.000142 21 C -0.062516 0.005511 -0.000074 -0.000074 0.000003 -0.000011 22 H 0.005053 0.000721 0.000000 0.000000 0.000003 0.000001 23 H 0.005087 -0.000316 0.000003 0.000003 -0.000003 -0.000001 13 14 15 16 17 18 1 C 0.001827 -0.024796 0.003490 -0.005808 -0.050071 0.366954 2 C 0.002206 0.371235 -0.037706 -0.034291 0.005863 -0.049076 3 C -0.034289 -0.035092 0.001630 0.002204 -0.049076 0.005863 4 C -0.005804 -0.030116 0.000899 0.001828 0.366954 -0.050070 5 C 0.000388 -0.016334 -0.005287 0.002106 0.000247 0.000046 6 H 0.000014 -0.002064 0.007910 -0.000275 0.000012 -0.000105 7 C 0.002106 -0.008677 0.000464 0.000388 0.000046 0.000247 8 H -0.000275 0.000178 -0.000510 0.000014 -0.000105 0.000012 9 H -0.000543 0.005215 -0.000165 -0.000109 -0.007911 -0.000146 10 H -0.000109 -0.053190 -0.001212 -0.000542 -0.000146 -0.007911 11 C 0.368641 0.329149 -0.028745 -0.035155 0.005622 -0.000116 12 H -0.043451 -0.028744 -0.011487 0.004712 -0.000185 0.000016 13 H 0.601475 -0.035154 0.004711 -0.010679 -0.000064 -0.000002 14 C -0.035154 5.075079 0.356913 0.368641 -0.000116 0.005622 15 H 0.004711 0.356913 0.625240 -0.043448 0.000016 -0.000185 16 H -0.010679 0.368641 -0.043448 0.601475 -0.000002 -0.000064 17 H -0.000064 -0.000116 0.000016 -0.000002 0.612035 -0.007056 18 H -0.000002 0.005622 -0.000185 -0.000064 -0.007056 0.612034 19 O -0.000001 0.000367 0.000142 -0.000024 -0.000013 0.000455 20 O -0.000024 0.000172 -0.000004 -0.000001 0.000455 -0.000013 21 C 0.000000 0.000003 -0.000011 0.000000 0.000109 0.000109 22 H 0.000000 0.000003 0.000001 0.000000 0.000002 0.000002 23 H 0.000000 -0.000003 -0.000001 0.000000 0.000088 0.000088 19 20 21 22 23 1 C 0.001624 0.002496 0.002094 0.000173 -0.000027 2 C -0.020450 -0.000064 0.001062 -0.000104 0.000223 3 C -0.000063 -0.020444 0.001062 -0.000104 0.000223 4 C 0.002494 0.001624 0.002093 0.000173 -0.000027 5 C 0.232649 -0.040899 -0.062512 0.005054 0.005085 6 H -0.034867 0.002095 0.005511 0.000721 -0.000316 7 C -0.040896 0.232650 -0.062516 0.005053 0.005087 8 H 0.002095 -0.034864 0.005511 0.000721 -0.000316 9 H -0.000014 0.000694 -0.000074 0.000000 0.000003 10 H 0.000695 -0.000014 -0.000074 0.000000 0.000003 11 C 0.000172 0.000367 0.000003 0.000003 -0.000003 12 H -0.000004 0.000142 -0.000011 0.000001 -0.000001 13 H -0.000001 -0.000024 0.000000 0.000000 0.000000 14 C 0.000367 0.000172 0.000003 0.000003 -0.000003 15 H 0.000142 -0.000004 -0.000011 0.000001 -0.000001 16 H -0.000024 -0.000001 0.000000 0.000000 0.000000 17 H -0.000013 0.000455 0.000109 0.000002 0.000088 18 H 0.000455 -0.000013 0.000109 0.000002 0.000088 19 O 8.198895 -0.046016 0.265656 -0.050466 -0.034081 20 O -0.046016 8.198847 0.265683 -0.050476 -0.034082 21 C 0.265656 0.265683 4.653400 0.344924 0.370048 22 H -0.050466 -0.050476 0.344924 0.685954 -0.067647 23 H -0.034081 -0.034082 0.370048 -0.067647 0.603077 Mulliken charges: 1 1 C -0.101597 2 C -0.147906 3 C -0.147908 4 C -0.101589 5 C 0.078408 6 H 0.160064 7 C 0.078411 8 H 0.160074 9 H 0.124722 10 H 0.124725 11 C -0.278296 12 H 0.127343 13 H 0.149025 14 C -0.278292 15 H 0.127347 16 H 0.149027 17 H 0.123298 18 H 0.123298 19 O -0.478348 20 O -0.478325 21 C 0.207926 22 H 0.126014 23 H 0.152577 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021701 2 C -0.023180 3 C -0.023185 4 C 0.021709 5 C 0.238472 7 C 0.238484 11 C -0.001927 14 C -0.001918 19 O -0.478348 20 O -0.478325 21 C 0.486517 APT charges: 1 1 C -0.068072 2 C 0.096371 3 C 0.096347 4 C -0.068027 5 C 0.311536 6 H 0.010274 7 C 0.311546 8 H 0.010284 9 H -0.023349 10 H -0.023344 11 C 0.094288 12 H -0.045915 13 H -0.051915 14 C 0.094288 15 H -0.045911 16 H -0.051920 17 H 0.007986 18 H 0.007987 19 O -0.647098 20 O -0.647155 21 C 0.812938 22 H -0.128396 23 H -0.052743 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.060085 2 C 0.073027 3 C 0.072997 4 C -0.060042 5 C 0.321810 7 C 0.321830 11 C -0.003542 14 C -0.003543 19 O -0.647098 20 O -0.647155 21 C 0.631799 Electronic spatial extent (au): = 1485.1414 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1277 Y= -0.0002 Z= -1.0840 Tot= 1.0915 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5576 YY= -66.3031 ZZ= -62.1438 XY= -0.0003 XZ= 2.8243 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4439 YY= -2.3016 ZZ= 1.8577 XY= -0.0003 XZ= 2.8243 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 28.7682 YYY= -0.0009 ZZZ= -0.9046 XYY= -4.0791 XXY= -0.0008 XXZ= 0.4503 XZZ= 11.0207 YZZ= -0.0002 YYZ= -2.8064 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.8723 YYYY= -453.5190 ZZZZ= -374.8196 XXXY= -0.0021 XXXZ= 18.8561 YYYX= 0.0001 YYYZ= 0.0005 ZZZX= 10.3965 ZZZY= -0.0015 XXYY= -281.2160 XXZZ= -255.2221 YYZZ= -134.5002 XXYZ= 0.0016 YYXZ= 1.1866 ZZXY= 0.0002 N-N= 6.491488058051D+02 E-N=-2.463405392471D+03 KE= 4.958692930309D+02 Exact polarizability: 113.354 0.001 96.187 -1.769 0.000 95.221 Approx polarizability: 162.472 0.002 176.000 -16.888 0.002 166.127 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 --- -520.9298 -6.4059 -4.7105 -4.5758 0.0008 0.0009 Low frequencies --- 0.0013 65.8842 111.1150 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 12.1838965 6.7622628 5.4542495 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 -- -520.9298 65.8738 111.1144 Red. masses -- 7.0576 3.4205 2.2871 Frc consts -- 1.1284 0.0087 0.0166 IR Inten -- 0.5114 0.3410 1.2874 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 0.03 -0.08 0.09 -0.01 0.07 0.00 -0.02 2 6 0.28 -0.09 -0.21 -0.12 0.04 -0.03 0.03 0.00 -0.01 3 6 0.28 0.09 -0.21 0.12 0.04 0.03 0.03 0.00 -0.01 4 6 0.01 0.06 0.03 0.08 0.09 0.01 0.07 0.00 -0.02 5 6 -0.28 0.10 0.23 0.03 0.08 0.07 0.00 0.00 -0.06 6 1 0.21 -0.16 -0.19 0.08 0.19 0.14 0.00 0.00 -0.06 7 6 -0.28 -0.10 0.23 -0.03 0.08 -0.07 0.00 0.00 -0.06 8 1 0.21 0.16 -0.19 -0.08 0.19 -0.14 0.00 0.00 -0.06 9 1 0.13 0.06 -0.10 0.21 0.05 0.05 0.03 0.00 -0.02 10 1 0.13 -0.06 -0.10 -0.21 0.05 -0.05 0.03 0.00 -0.02 11 6 0.00 0.00 -0.01 -0.02 -0.07 0.11 -0.02 0.00 0.04 12 1 -0.11 0.01 -0.03 -0.20 -0.21 0.13 -0.06 0.00 0.03 13 1 0.06 -0.02 0.15 0.01 -0.01 0.33 -0.01 0.00 0.08 14 6 0.00 0.00 -0.01 0.02 -0.07 -0.11 -0.02 0.00 0.04 15 1 -0.11 -0.01 -0.03 0.20 -0.21 -0.13 -0.06 0.00 0.03 16 1 0.06 0.02 0.15 -0.01 -0.01 -0.33 -0.01 0.00 0.08 17 1 -0.20 0.00 0.10 0.16 0.15 0.02 0.11 0.00 -0.04 18 1 -0.20 0.00 0.10 -0.16 0.15 -0.02 0.11 0.00 -0.04 19 8 -0.01 0.00 -0.02 0.01 -0.06 0.17 0.00 0.01 -0.08 20 8 -0.01 0.00 -0.02 -0.01 -0.06 -0.17 0.00 -0.01 -0.08 21 6 -0.02 0.00 -0.02 0.00 -0.11 0.00 -0.13 0.00 0.24 22 1 -0.01 0.00 0.01 0.00 -0.03 0.00 0.13 0.00 0.62 23 1 -0.03 0.00 -0.01 0.00 -0.26 0.00 -0.55 0.00 0.35 4 5 6 A A A Frequencies -- 131.8488 162.6234 167.6432 Red. masses -- 4.4017 2.6032 4.6582 Frc consts -- 0.0451 0.0406 0.0771 IR Inten -- 0.0283 0.0365 1.0837 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.04 -0.04 0.03 0.09 -0.03 0.22 0.00 -0.13 2 6 0.24 -0.10 -0.12 0.03 0.02 -0.06 0.03 0.00 -0.08 3 6 -0.24 -0.10 0.12 -0.03 0.02 0.06 0.03 0.00 -0.08 4 6 -0.08 -0.04 0.04 -0.04 0.09 0.03 0.22 0.00 -0.13 5 6 -0.07 0.05 0.07 -0.04 -0.04 0.03 0.03 0.00 -0.05 6 1 0.00 0.04 0.03 0.00 -0.04 0.01 0.13 0.02 -0.07 7 6 0.07 0.05 -0.07 0.04 -0.04 -0.03 0.03 0.00 -0.05 8 1 0.00 0.04 -0.03 -0.01 -0.04 -0.01 0.13 -0.02 -0.07 9 1 -0.32 -0.11 0.16 -0.05 0.02 0.13 0.03 0.00 -0.10 10 1 0.32 -0.11 -0.16 0.05 0.02 -0.13 0.03 0.00 -0.10 11 6 -0.14 -0.02 0.08 0.11 -0.01 -0.09 -0.08 0.00 0.03 12 1 -0.22 -0.16 0.11 0.40 0.13 -0.09 -0.18 0.00 0.01 13 1 -0.20 0.18 0.12 0.10 -0.18 -0.39 -0.05 0.00 0.14 14 6 0.14 -0.02 -0.08 -0.11 -0.01 0.09 -0.08 0.00 0.03 15 1 0.22 -0.16 -0.11 -0.40 0.13 0.09 -0.18 0.00 0.01 16 1 0.20 0.18 -0.12 -0.09 -0.18 0.39 -0.05 0.00 0.14 17 1 -0.13 -0.04 0.07 -0.09 0.10 0.07 0.37 0.00 -0.21 18 1 0.13 -0.04 -0.07 0.09 0.10 -0.07 0.37 0.00 -0.21 19 8 -0.06 0.05 0.10 -0.09 -0.05 0.12 -0.14 -0.02 0.20 20 8 0.06 0.05 -0.10 0.09 -0.05 -0.12 -0.14 0.02 0.20 21 6 0.00 0.08 0.00 0.00 -0.01 0.00 -0.06 0.00 -0.01 22 1 0.00 0.17 0.00 0.00 0.11 0.00 -0.23 0.00 -0.26 23 1 0.00 0.00 0.00 0.00 -0.09 0.00 0.20 0.00 -0.08 7 8 9 A A A Frequencies -- 232.5588 264.5666 391.1465 Red. masses -- 4.1728 4.1080 3.2719 Frc consts -- 0.1330 0.1694 0.2949 IR Inten -- 0.0751 0.7800 3.5613 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 0.03 0.05 0.01 0.08 0.16 -0.01 -0.05 2 6 -0.07 0.06 0.07 0.05 0.01 0.09 -0.14 0.01 0.04 3 6 0.07 0.06 -0.07 0.05 -0.01 0.09 -0.14 -0.01 0.04 4 6 0.05 -0.01 -0.03 0.05 -0.01 0.08 0.16 0.01 -0.05 5 6 -0.08 -0.18 -0.03 -0.08 -0.01 -0.07 -0.11 0.00 0.17 6 1 -0.15 -0.25 -0.05 -0.13 0.03 -0.02 -0.16 -0.03 0.17 7 6 0.08 -0.18 0.03 -0.08 0.01 -0.07 -0.11 0.00 0.17 8 1 0.15 -0.25 0.05 -0.13 -0.03 -0.02 -0.16 0.03 0.17 9 1 0.01 0.05 -0.13 0.06 -0.01 0.11 -0.25 -0.03 0.08 10 1 -0.01 0.05 0.13 0.06 0.01 0.11 -0.25 0.03 0.08 11 6 -0.05 0.12 0.06 0.24 0.00 -0.07 -0.01 0.01 -0.10 12 1 -0.28 0.05 0.04 0.43 0.00 -0.03 0.19 0.01 -0.06 13 1 -0.02 0.21 0.29 0.18 0.01 -0.29 -0.05 -0.02 -0.30 14 6 0.05 0.12 -0.06 0.24 0.00 -0.07 -0.01 -0.01 -0.10 15 1 0.28 0.05 -0.04 0.43 0.00 -0.03 0.19 -0.01 -0.06 16 1 0.02 0.21 -0.29 0.18 -0.01 -0.29 -0.05 0.02 -0.30 17 1 0.08 -0.02 -0.06 0.01 -0.01 0.10 0.33 -0.02 -0.16 18 1 -0.08 -0.02 0.06 0.01 0.01 0.10 0.33 0.02 -0.16 19 8 -0.20 -0.05 0.04 -0.16 0.00 0.00 0.05 0.01 -0.04 20 8 0.20 -0.05 -0.04 -0.16 0.00 0.00 0.05 -0.01 -0.04 21 6 0.00 0.10 0.00 -0.15 0.00 -0.03 0.03 0.00 0.01 22 1 0.00 0.27 0.00 -0.18 0.00 -0.08 0.08 0.00 0.07 23 1 0.00 0.13 0.00 -0.10 0.00 -0.05 -0.02 0.00 0.03 10 11 12 A A A Frequencies -- 527.5289 549.2871 582.5731 Red. masses -- 3.2828 5.4809 3.8355 Frc consts -- 0.5383 0.9743 0.7670 IR Inten -- 3.0236 0.0082 1.1340 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 -0.03 -0.08 0.07 0.18 0.20 0.12 0.03 -0.02 2 6 -0.09 0.02 0.05 0.08 0.06 0.16 -0.07 0.03 0.04 3 6 0.09 0.02 -0.05 -0.08 0.06 -0.16 0.07 0.03 -0.04 4 6 -0.23 -0.03 0.08 -0.07 0.18 -0.20 -0.12 0.03 0.02 5 6 0.12 0.01 -0.10 0.01 -0.02 -0.02 -0.20 -0.01 0.22 6 1 0.05 0.05 -0.03 0.01 -0.04 -0.03 -0.36 0.05 0.34 7 6 -0.12 0.01 0.10 -0.01 -0.02 0.02 0.20 -0.01 -0.22 8 1 -0.05 0.05 0.03 -0.01 -0.04 0.03 0.36 0.05 -0.34 9 1 -0.04 0.00 0.02 0.09 0.07 0.09 0.04 0.03 0.02 10 1 0.04 0.00 -0.02 -0.09 0.07 -0.09 -0.04 0.03 -0.02 11 6 0.01 -0.02 0.01 -0.16 -0.21 -0.14 0.03 -0.01 0.00 12 1 -0.13 -0.05 -0.01 -0.25 -0.16 -0.18 -0.10 -0.03 -0.01 13 1 0.07 -0.03 0.20 -0.17 -0.13 -0.06 0.06 -0.02 0.16 14 6 -0.01 -0.02 -0.01 0.16 -0.21 0.14 -0.03 -0.01 0.00 15 1 0.13 -0.05 0.01 0.25 -0.16 0.18 0.10 -0.03 0.01 16 1 -0.07 -0.03 -0.20 0.17 -0.13 0.06 -0.06 -0.02 -0.16 17 1 -0.52 -0.08 0.21 -0.04 0.02 -0.31 -0.28 0.00 0.09 18 1 0.52 -0.08 -0.21 0.04 0.02 0.31 0.28 0.00 -0.09 19 8 -0.03 0.01 0.05 -0.02 -0.01 0.01 0.04 -0.01 -0.09 20 8 0.03 0.01 -0.05 0.02 -0.01 -0.01 -0.04 -0.01 0.09 21 6 0.00 0.02 0.00 0.00 0.03 0.00 0.00 -0.05 0.00 22 1 0.00 0.08 0.00 0.00 0.03 0.00 0.00 -0.06 0.00 23 1 0.00 0.01 0.00 0.00 0.03 0.00 0.00 -0.02 0.00 13 14 15 A A A Frequencies -- 597.3790 700.9930 744.6221 Red. masses -- 5.4916 1.1696 6.5795 Frc consts -- 1.1546 0.3386 2.1494 IR Inten -- 2.4053 19.8457 1.5315 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.03 -0.22 -0.05 0.01 0.01 0.03 0.00 -0.01 2 6 0.02 0.32 -0.01 0.01 -0.04 -0.01 0.00 -0.01 0.00 3 6 0.02 -0.32 -0.01 0.01 0.04 -0.01 0.00 0.01 0.00 4 6 -0.08 -0.03 -0.22 -0.05 -0.01 0.01 0.03 0.00 -0.01 5 6 -0.06 -0.02 0.08 0.01 -0.02 0.02 0.11 0.03 0.07 6 1 -0.20 -0.01 0.15 -0.25 0.06 0.20 -0.01 -0.27 -0.12 7 6 -0.06 0.02 0.08 0.01 0.02 0.02 0.11 -0.03 0.07 8 1 -0.20 0.01 0.15 -0.25 -0.06 0.20 -0.01 0.27 -0.12 9 1 0.08 -0.31 0.01 0.40 0.10 -0.21 -0.17 -0.02 0.07 10 1 0.08 0.31 0.01 0.40 -0.10 -0.21 -0.17 0.02 0.07 11 6 0.13 -0.05 0.14 0.00 -0.01 0.00 0.00 0.01 -0.01 12 1 -0.08 0.04 0.05 0.00 -0.02 0.00 -0.06 -0.02 -0.01 13 1 0.09 0.10 0.21 0.00 0.00 0.00 0.01 0.03 0.06 14 6 0.13 0.05 0.14 0.00 0.01 0.00 0.00 -0.01 -0.01 15 1 -0.08 -0.04 0.05 0.00 0.02 0.00 -0.06 0.02 -0.01 16 1 0.09 -0.10 0.21 0.00 0.00 0.00 0.01 -0.03 0.06 17 1 -0.04 0.22 -0.08 0.37 0.04 -0.18 -0.20 -0.05 0.09 18 1 -0.04 -0.22 -0.08 0.37 -0.04 -0.18 -0.20 0.05 0.09 19 8 0.00 0.01 -0.01 0.00 0.03 0.00 0.01 0.39 -0.01 20 8 0.00 -0.01 -0.01 0.00 -0.03 0.00 0.01 -0.39 -0.01 21 6 -0.01 0.00 0.00 -0.02 0.00 0.00 -0.20 0.00 -0.07 22 1 0.00 0.00 0.01 -0.03 0.00 -0.02 -0.38 0.00 -0.27 23 1 -0.02 0.00 0.00 -0.01 0.00 -0.01 -0.08 0.00 -0.12 16 17 18 A A A Frequencies -- 781.1965 817.5860 818.3779 Red. masses -- 1.1467 1.6031 1.5534 Frc consts -- 0.4123 0.6314 0.6130 IR Inten -- 15.4361 0.9467 26.6184 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.02 -0.07 0.04 0.08 -0.01 0.00 -0.03 2 6 -0.01 0.04 0.01 -0.03 -0.06 0.02 0.01 0.00 -0.01 3 6 -0.01 -0.04 0.01 0.03 -0.06 -0.02 -0.01 0.00 0.01 4 6 -0.04 0.00 0.02 0.07 0.04 -0.08 0.01 0.00 0.03 5 6 -0.01 0.02 0.00 0.02 -0.04 0.01 0.12 -0.07 0.03 6 1 0.38 -0.18 -0.33 -0.01 -0.02 0.04 -0.40 0.20 0.48 7 6 -0.01 -0.02 0.00 -0.02 -0.04 -0.01 -0.12 -0.07 -0.03 8 1 0.38 0.18 -0.33 0.01 -0.02 -0.04 0.40 0.20 -0.48 9 1 0.12 -0.02 -0.03 -0.49 -0.14 0.29 -0.02 0.00 0.02 10 1 0.12 0.02 -0.03 0.49 -0.14 -0.29 0.02 0.00 -0.02 11 6 -0.02 -0.02 0.03 0.06 0.02 0.00 -0.04 0.00 -0.01 12 1 0.19 0.10 0.02 -0.10 0.02 -0.04 0.06 0.02 0.00 13 1 -0.05 -0.10 -0.20 0.10 0.01 0.15 -0.07 0.02 -0.11 14 6 -0.02 0.02 0.03 -0.06 0.02 0.00 0.04 0.00 0.01 15 1 0.19 -0.10 0.02 0.10 0.02 0.04 -0.06 0.02 0.00 16 1 -0.05 0.10 -0.20 -0.10 0.01 -0.15 0.07 0.02 0.11 17 1 0.27 0.08 -0.09 -0.28 -0.01 0.07 0.13 0.05 0.00 18 1 0.27 -0.08 -0.09 0.28 -0.01 -0.07 -0.13 0.05 0.00 19 8 0.00 0.01 0.00 0.03 0.04 0.02 -0.01 0.03 -0.01 20 8 0.00 -0.01 0.00 -0.03 0.04 -0.02 0.01 0.03 0.01 21 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 22 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.11 0.00 23 1 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 0.02 0.00 19 20 21 A A A Frequencies -- 837.5994 849.3885 866.8330 Red. masses -- 1.9909 1.6201 3.8477 Frc consts -- 0.8229 0.6886 1.7034 IR Inten -- 0.6362 1.7941 11.9647 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 -0.06 -0.04 -0.01 -0.01 -0.04 0.01 0.03 2 6 -0.01 -0.07 -0.05 -0.06 -0.06 -0.01 0.01 -0.03 0.00 3 6 -0.01 0.07 -0.05 -0.06 0.06 -0.01 -0.01 -0.03 0.00 4 6 -0.02 0.01 -0.06 -0.04 0.01 -0.01 0.04 0.01 -0.03 5 6 0.01 0.00 0.00 -0.01 0.00 0.01 -0.01 0.20 -0.09 6 1 -0.10 0.06 0.09 0.17 -0.10 -0.15 -0.31 0.38 0.16 7 6 0.01 0.00 0.00 -0.01 0.00 0.01 0.01 0.20 0.09 8 1 -0.10 -0.06 0.09 0.17 0.10 -0.15 0.31 0.38 -0.16 9 1 -0.17 0.06 -0.12 -0.23 0.04 0.00 -0.21 -0.06 0.11 10 1 -0.17 -0.06 -0.12 -0.23 -0.04 0.00 0.21 -0.06 -0.11 11 6 0.02 0.12 0.13 0.11 0.08 0.02 0.01 0.00 -0.01 12 1 0.34 0.41 0.08 -0.18 -0.16 0.06 -0.02 0.00 -0.01 13 1 0.04 -0.18 -0.22 0.09 0.31 0.29 0.02 0.01 0.04 14 6 0.02 -0.12 0.13 0.11 -0.08 0.02 -0.01 0.00 0.01 15 1 0.34 -0.41 0.08 -0.18 0.16 0.06 0.02 0.00 0.01 16 1 0.04 0.18 -0.22 0.09 -0.31 0.29 -0.02 0.01 -0.04 17 1 -0.09 -0.02 -0.05 0.26 -0.01 -0.19 -0.14 -0.01 0.05 18 1 -0.09 0.02 -0.05 0.26 0.01 -0.19 0.14 -0.01 -0.05 19 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 -0.13 -0.11 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.15 -0.13 0.11 21 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.11 0.00 22 1 -0.01 0.00 0.00 0.02 0.00 0.01 0.00 0.03 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.26 0.00 22 23 24 A A A Frequencies -- 925.8620 961.4580 961.7350 Red. masses -- 2.1421 1.2948 1.7615 Frc consts -- 1.0819 0.7052 0.9599 IR Inten -- 0.6568 0.1785 0.7981 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 0.05 0.06 0.02 -0.01 0.12 0.04 0.03 2 6 0.08 0.13 0.03 -0.08 0.00 0.01 -0.01 -0.10 0.00 3 6 -0.08 0.13 -0.03 -0.08 0.00 0.01 0.02 -0.10 0.00 4 6 -0.02 -0.04 -0.05 0.05 -0.02 -0.01 -0.12 0.04 -0.03 5 6 0.02 -0.01 0.00 0.00 -0.03 0.03 0.00 0.01 -0.02 6 1 -0.05 0.03 0.06 0.09 -0.16 -0.12 -0.03 0.01 -0.01 7 6 -0.02 -0.01 0.00 0.00 0.03 0.03 0.00 0.01 0.02 8 1 0.05 0.03 -0.06 0.09 0.16 -0.12 0.03 0.00 0.01 9 1 -0.26 0.11 -0.08 0.40 0.08 -0.35 -0.05 -0.11 0.11 10 1 0.26 0.11 0.08 0.40 -0.08 -0.35 0.04 -0.11 -0.11 11 6 0.10 -0.04 0.11 0.02 0.04 0.01 0.07 0.04 0.01 12 1 0.21 -0.25 0.21 -0.01 -0.03 0.03 -0.09 0.06 -0.03 13 1 0.16 -0.21 0.12 -0.02 0.15 0.01 0.08 0.07 0.11 14 6 -0.10 -0.04 -0.11 0.02 -0.03 0.01 -0.07 0.04 -0.01 15 1 -0.21 -0.25 -0.21 -0.01 0.03 0.03 0.09 0.06 0.03 16 1 -0.16 -0.21 -0.12 -0.02 -0.15 0.01 -0.08 0.07 -0.11 17 1 0.10 -0.23 -0.24 -0.31 -0.09 0.13 0.54 0.12 -0.32 18 1 -0.10 -0.23 0.24 -0.32 0.09 0.14 -0.53 0.12 0.32 19 8 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.01 0.01 0.00 20 8 0.00 0.00 0.00 -0.01 0.01 -0.01 0.01 0.01 0.00 21 6 0.00 0.01 0.00 0.01 0.00 0.00 0.00 -0.03 0.00 22 1 0.00 0.02 0.00 0.02 0.00 0.01 0.00 -0.02 0.00 23 1 0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 25 26 27 A A A Frequencies -- 972.1250 1008.1352 1016.8911 Red. masses -- 3.5433 1.7772 5.8220 Frc consts -- 1.9729 1.0642 3.5471 IR Inten -- 62.0228 6.3566 2.3041 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 -0.02 0.00 -0.06 -0.10 -0.01 0.04 0.03 2 6 0.00 0.04 0.01 -0.06 0.08 0.02 0.03 0.02 -0.02 3 6 0.00 0.04 -0.01 0.06 0.08 -0.02 0.03 -0.02 -0.02 4 6 0.02 -0.02 0.02 0.00 -0.06 0.10 -0.01 -0.04 0.03 5 6 -0.05 0.00 -0.08 -0.02 0.02 0.02 0.21 -0.04 0.18 6 1 -0.38 -0.25 -0.15 0.12 -0.01 -0.07 0.22 -0.12 0.13 7 6 0.05 0.00 0.08 0.02 0.02 -0.02 0.21 0.04 0.18 8 1 0.38 -0.25 0.15 -0.12 -0.01 0.07 0.22 0.12 0.13 9 1 -0.07 0.03 0.00 -0.51 -0.01 0.25 -0.12 -0.05 -0.04 10 1 0.07 0.03 0.00 0.51 -0.01 -0.25 -0.12 0.05 -0.04 11 6 -0.03 -0.02 -0.01 -0.06 -0.03 -0.06 -0.02 0.03 -0.01 12 1 0.02 -0.03 0.00 -0.04 0.00 -0.07 -0.05 0.09 -0.05 13 1 -0.02 -0.03 -0.02 -0.05 -0.05 -0.05 0.01 -0.04 0.02 14 6 0.03 -0.02 0.01 0.06 -0.03 0.06 -0.02 -0.03 -0.01 15 1 -0.02 -0.03 0.00 0.04 0.00 0.07 -0.05 -0.09 -0.05 16 1 0.02 -0.03 0.02 0.05 -0.05 0.05 0.01 0.04 0.02 17 1 0.01 -0.02 0.02 0.33 0.04 -0.01 0.08 -0.05 -0.02 18 1 -0.01 -0.02 -0.02 -0.33 0.04 0.01 0.08 0.05 -0.02 19 8 -0.06 0.17 0.02 0.01 -0.02 0.00 0.00 -0.18 -0.07 20 8 0.06 0.17 -0.02 -0.01 -0.02 0.00 0.00 0.18 -0.07 21 6 0.00 -0.35 0.00 0.00 0.03 0.00 -0.39 0.00 -0.14 22 1 0.00 -0.23 0.00 0.00 0.01 0.00 -0.42 0.00 -0.20 23 1 0.00 -0.50 0.00 0.00 0.05 0.00 -0.32 0.00 -0.16 28 29 30 A A A Frequencies -- 1024.9481 1051.8556 1072.3442 Red. masses -- 2.8538 2.0157 1.8903 Frc consts -- 1.7663 1.3140 1.2807 IR Inten -- 4.6110 5.3946 82.5866 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.12 0.13 0.04 0.02 0.05 0.01 -0.03 -0.01 2 6 0.04 0.14 -0.04 -0.08 -0.04 0.04 -0.04 0.01 0.01 3 6 0.04 -0.14 -0.04 0.08 -0.04 -0.04 -0.04 -0.01 0.01 4 6 0.01 -0.12 0.13 -0.04 0.02 -0.05 0.01 0.03 -0.01 5 6 -0.02 0.02 -0.03 -0.03 0.01 -0.01 -0.06 0.10 -0.05 6 1 -0.05 0.10 0.04 -0.01 -0.01 -0.03 0.27 0.52 0.16 7 6 -0.02 -0.02 -0.03 0.03 0.01 0.01 -0.06 -0.10 -0.05 8 1 -0.05 -0.10 0.04 0.01 -0.01 0.03 0.27 -0.52 0.16 9 1 -0.19 -0.16 -0.33 -0.12 -0.07 0.08 0.13 0.02 -0.06 10 1 -0.19 0.16 -0.33 0.12 -0.07 -0.08 0.13 -0.02 -0.06 11 6 -0.03 0.15 -0.05 -0.10 0.01 0.14 0.01 0.01 0.01 12 1 -0.18 0.30 -0.14 0.40 0.13 0.19 0.02 -0.05 0.04 13 1 -0.04 0.18 -0.05 -0.21 -0.05 -0.40 -0.05 0.14 -0.04 14 6 -0.03 -0.15 -0.05 0.10 0.01 -0.14 0.01 -0.01 0.01 15 1 -0.18 -0.30 -0.14 -0.40 0.13 -0.19 0.02 0.05 0.04 16 1 -0.04 -0.18 -0.05 0.21 -0.05 0.40 -0.05 -0.14 -0.04 17 1 0.17 -0.11 0.07 -0.06 0.02 -0.04 -0.03 0.10 0.05 18 1 0.17 0.11 0.07 0.06 0.02 0.04 -0.03 -0.10 0.05 19 8 0.01 0.02 0.01 0.01 0.00 0.01 0.09 0.00 0.03 20 8 0.01 -0.02 0.01 -0.01 0.00 -0.01 0.09 0.00 0.03 21 6 0.03 0.00 0.02 0.00 0.01 0.00 -0.13 0.00 -0.01 22 1 0.03 0.00 0.01 0.00 -0.04 0.00 -0.20 0.00 -0.11 23 1 0.04 0.00 0.01 0.00 0.00 0.00 0.05 0.00 -0.05 31 32 33 A A A Frequencies -- 1080.2105 1111.3747 1163.9661 Red. masses -- 3.0195 1.7462 1.5058 Frc consts -- 2.0759 1.2708 1.2019 IR Inten -- 1.4133 4.7899 9.4439 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 -0.01 -0.10 -0.04 0.00 0.00 0.00 2 6 -0.01 -0.01 0.00 0.04 0.00 0.06 -0.01 0.00 0.00 3 6 0.01 -0.01 0.00 0.04 0.00 0.06 -0.01 0.00 0.00 4 6 -0.01 0.00 -0.01 -0.01 0.10 -0.04 0.00 0.00 0.00 5 6 0.13 0.00 0.18 0.02 -0.01 0.01 0.02 0.03 0.01 6 1 0.60 -0.07 -0.07 -0.05 -0.08 -0.02 0.07 0.13 0.07 7 6 -0.13 0.00 -0.18 0.02 0.01 0.01 0.02 -0.03 0.01 8 1 -0.60 -0.07 0.07 -0.05 0.08 -0.02 0.07 -0.13 0.07 9 1 0.02 -0.01 0.02 0.19 0.02 0.24 -0.01 0.00 -0.05 10 1 -0.02 -0.01 -0.02 0.19 -0.02 0.24 -0.01 0.00 -0.05 11 6 0.00 0.00 0.02 -0.03 0.11 -0.04 0.00 0.00 0.00 12 1 0.03 0.03 0.01 -0.11 0.18 -0.08 0.02 -0.04 0.02 13 1 -0.01 -0.03 -0.05 -0.08 0.24 -0.07 -0.01 0.02 -0.01 14 6 0.00 0.00 -0.02 -0.03 -0.11 -0.04 0.00 0.00 0.00 15 1 -0.03 0.03 -0.01 -0.11 -0.18 -0.08 0.02 0.04 0.02 16 1 0.01 -0.03 0.05 -0.08 -0.24 -0.07 -0.01 -0.02 -0.01 17 1 -0.02 -0.02 -0.03 0.04 0.46 0.16 0.00 0.03 0.02 18 1 0.02 -0.02 0.03 0.04 -0.46 0.16 0.00 -0.03 0.02 19 8 -0.12 0.05 -0.09 -0.01 0.00 0.00 -0.03 0.02 0.04 20 8 0.12 0.05 0.09 -0.01 0.00 0.00 -0.03 -0.02 0.04 21 6 0.00 -0.14 0.00 0.01 0.00 0.00 0.04 0.00 -0.18 22 1 0.00 0.28 0.00 0.03 0.00 0.02 0.46 0.00 0.42 23 1 0.00 0.00 0.00 -0.03 0.00 0.00 -0.71 0.00 -0.01 34 35 36 A A A Frequencies -- 1187.6603 1191.3285 1198.8539 Red. masses -- 1.1790 1.1627 1.9780 Frc consts -- 0.9798 0.9723 1.6750 IR Inten -- 65.2675 0.0072 235.6872 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.01 0.00 0.03 -0.02 0.00 0.00 0.01 2 6 0.00 0.00 -0.02 0.02 -0.04 0.06 0.01 0.00 0.00 3 6 0.00 0.00 -0.02 -0.02 -0.04 -0.06 0.01 0.00 0.00 4 6 0.01 0.02 0.01 0.00 0.03 0.02 0.00 0.00 0.01 5 6 0.03 0.01 0.02 0.00 0.00 0.00 -0.06 -0.04 -0.06 6 1 0.03 0.06 0.07 0.03 0.00 -0.01 -0.37 -0.35 -0.20 7 6 0.03 -0.01 0.02 0.00 0.00 0.00 -0.06 0.04 -0.06 8 1 0.03 -0.06 0.07 -0.03 0.00 0.01 -0.37 0.35 -0.20 9 1 -0.22 -0.02 -0.34 -0.24 -0.05 -0.49 -0.13 -0.01 -0.19 10 1 -0.22 0.02 -0.34 0.24 -0.05 0.49 -0.13 0.01 -0.19 11 6 -0.01 -0.01 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 12 1 0.14 -0.28 0.14 0.02 -0.07 0.03 0.05 -0.12 0.05 13 1 -0.03 0.01 -0.04 0.04 -0.09 0.02 0.04 -0.10 0.02 14 6 -0.01 0.01 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 15 1 0.14 0.28 0.14 -0.02 -0.07 -0.03 0.05 0.12 0.05 16 1 -0.03 -0.01 -0.04 -0.04 -0.09 -0.02 0.04 0.10 0.02 17 1 0.06 0.37 0.22 0.06 0.36 0.21 0.03 0.21 0.13 18 1 0.06 -0.37 0.22 -0.06 0.36 -0.21 0.03 -0.21 0.13 19 8 -0.04 0.00 -0.03 0.00 0.00 0.00 0.11 -0.03 0.08 20 8 -0.04 0.00 -0.03 0.00 0.00 0.00 0.11 0.03 0.08 21 6 0.04 0.00 0.04 0.00 0.00 0.00 -0.11 0.00 -0.06 22 1 -0.03 0.00 -0.05 0.00 0.01 0.00 -0.02 0.00 0.05 23 1 0.12 0.00 0.02 0.00 -0.01 0.00 -0.17 0.00 -0.04 37 38 39 A A A Frequencies -- 1212.5766 1233.9263 1290.5963 Red. masses -- 1.0770 1.1030 1.0922 Frc consts -- 0.9330 0.9895 1.0718 IR Inten -- 0.3210 4.8125 3.6959 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 -0.01 2 6 0.00 0.00 0.00 0.04 0.01 -0.03 0.02 0.00 -0.01 3 6 0.00 0.00 0.00 0.04 -0.01 -0.03 -0.02 0.00 0.01 4 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.01 5 6 -0.02 0.00 -0.03 0.01 0.00 0.00 -0.01 -0.01 -0.01 6 1 0.03 0.08 0.02 -0.11 -0.06 -0.01 0.03 0.06 0.04 7 6 0.02 0.00 0.03 0.01 0.00 0.00 0.01 -0.01 0.01 8 1 -0.03 0.08 -0.02 -0.11 0.06 -0.01 -0.03 0.06 -0.04 9 1 0.00 0.00 0.00 0.00 -0.02 0.13 0.02 0.01 0.01 10 1 0.00 0.00 0.00 0.00 0.02 0.13 -0.02 0.01 -0.01 11 6 0.00 0.00 0.00 -0.02 0.00 0.03 -0.04 0.00 0.03 12 1 0.00 0.00 0.00 0.15 -0.22 0.15 -0.09 0.42 -0.14 13 1 0.00 0.00 0.00 -0.25 0.43 -0.28 0.16 -0.48 0.15 14 6 0.00 0.00 0.00 -0.02 0.00 0.03 0.04 0.00 -0.03 15 1 0.00 0.00 0.00 0.15 0.22 0.15 0.09 0.42 0.14 16 1 0.00 0.00 0.00 -0.25 -0.43 -0.28 -0.16 -0.48 -0.15 17 1 0.00 -0.01 0.00 -0.02 -0.17 -0.09 0.01 -0.02 -0.01 18 1 0.00 -0.01 0.00 -0.02 0.17 -0.09 -0.01 -0.02 0.01 19 8 0.01 -0.01 -0.03 0.01 -0.01 0.01 0.00 0.00 0.00 20 8 -0.01 -0.01 0.03 0.01 0.01 0.01 0.00 0.00 0.00 21 6 0.00 0.03 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.65 0.00 -0.01 0.00 0.00 0.00 -0.05 0.00 23 1 0.00 -0.74 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 40 41 42 A A A Frequencies -- 1305.0127 1324.0204 1370.2924 Red. masses -- 1.2559 1.9313 1.3238 Frc consts -- 1.2602 1.9948 1.4646 IR Inten -- 0.5261 9.8579 0.9091 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 0.05 -0.06 0.01 -0.03 0.02 2 6 0.00 0.00 0.00 0.06 0.02 0.08 0.01 -0.01 0.03 3 6 0.00 0.00 0.00 0.06 -0.02 0.08 -0.01 -0.01 -0.03 4 6 0.00 0.00 0.00 -0.02 -0.05 -0.06 -0.01 -0.03 -0.02 5 6 -0.06 -0.06 -0.05 -0.02 -0.03 0.00 0.00 0.00 0.00 6 1 0.36 0.46 0.22 0.14 0.07 0.02 0.01 0.00 0.00 7 6 0.06 -0.06 0.05 -0.02 0.03 0.00 0.00 0.00 0.00 8 1 -0.36 0.46 -0.22 0.14 -0.07 0.02 -0.01 0.00 0.00 9 1 0.00 0.00 -0.01 0.06 -0.02 0.03 0.16 -0.01 0.28 10 1 0.00 0.00 0.01 0.06 0.02 0.03 -0.16 -0.01 -0.28 11 6 0.00 0.00 -0.01 -0.06 0.13 -0.05 -0.05 0.08 -0.05 12 1 0.00 -0.07 0.02 0.23 -0.42 0.23 0.18 -0.35 0.17 13 1 -0.02 0.06 -0.03 0.13 -0.27 0.13 0.13 -0.29 0.13 14 6 0.00 0.00 0.01 -0.06 -0.13 -0.05 0.05 0.08 0.05 15 1 0.00 -0.07 -0.02 0.23 0.42 0.23 -0.18 -0.35 -0.17 16 1 0.02 0.06 0.03 0.13 0.27 0.14 -0.13 -0.29 -0.13 17 1 0.00 -0.01 -0.01 -0.04 -0.14 -0.12 0.03 0.23 0.13 18 1 0.00 -0.01 0.01 -0.04 0.14 -0.12 -0.03 0.23 -0.13 19 8 -0.02 0.03 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 20 8 0.02 0.03 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 21 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 -0.40 0.00 0.01 0.00 0.01 0.00 0.00 0.00 23 1 0.00 -0.15 0.00 0.00 0.00 0.00 0.00 0.01 0.00 43 44 45 A A A Frequencies -- 1405.1418 1459.6424 1461.2562 Red. masses -- 1.5824 1.3464 2.8436 Frc consts -- 1.8408 1.6901 3.5775 IR Inten -- 2.7883 5.4397 58.7492 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.06 -0.02 0.00 0.00 0.00 0.01 -0.09 0.05 2 6 -0.06 -0.04 -0.08 0.00 0.00 0.00 -0.06 0.06 -0.05 3 6 0.06 -0.04 0.08 0.00 0.00 0.00 -0.06 -0.06 -0.05 4 6 0.00 0.06 0.02 0.00 0.00 0.00 0.01 0.09 0.05 5 6 0.00 0.00 0.00 -0.05 -0.03 -0.04 0.07 0.23 0.01 6 1 0.00 0.00 0.00 0.10 0.15 0.05 -0.41 -0.16 -0.17 7 6 0.00 0.00 0.00 0.05 -0.03 0.04 0.07 -0.23 0.01 8 1 0.00 0.00 0.00 -0.10 0.15 -0.05 -0.41 0.16 -0.17 9 1 -0.15 -0.05 -0.32 0.01 0.00 0.01 0.18 -0.04 0.10 10 1 0.15 -0.05 0.32 -0.01 0.00 -0.01 0.18 0.04 0.10 11 6 -0.06 0.05 -0.06 0.00 0.00 0.00 0.01 0.07 0.00 12 1 0.11 -0.23 0.08 -0.01 0.00 0.00 0.02 -0.20 0.10 13 1 0.06 -0.18 0.09 -0.01 0.01 -0.01 0.12 -0.24 0.05 14 6 0.06 0.05 0.06 0.00 0.00 0.00 0.01 -0.07 0.00 15 1 -0.11 -0.23 -0.08 0.01 0.00 0.00 0.02 0.20 0.10 16 1 -0.06 -0.18 -0.09 0.01 0.01 0.01 0.12 0.24 0.05 17 1 -0.06 -0.40 -0.25 0.00 0.01 0.01 0.01 -0.12 -0.08 18 1 0.06 -0.40 0.25 0.00 0.01 -0.01 0.01 0.12 -0.08 19 8 0.00 0.00 0.00 0.04 0.02 0.02 -0.02 -0.03 -0.01 20 8 0.00 0.00 0.00 -0.04 0.02 -0.02 -0.02 0.03 -0.01 21 6 0.00 0.00 0.00 0.00 -0.12 0.00 0.02 0.00 0.03 22 1 0.00 0.03 0.00 0.00 0.69 0.00 -0.05 0.00 -0.07 23 1 0.00 0.04 0.00 0.00 0.65 0.00 -0.01 0.00 0.03 46 47 48 A A A Frequencies -- 1483.5667 1518.1597 1539.0055 Red. masses -- 1.8469 1.0984 1.2156 Frc consts -- 2.3951 1.4916 1.6964 IR Inten -- 9.7010 0.8049 9.8831 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.12 -0.04 -0.01 0.01 -0.02 0.00 0.04 -0.02 2 6 0.06 0.00 0.13 0.00 -0.01 0.01 0.01 -0.01 0.02 3 6 0.06 0.00 0.13 0.00 -0.01 -0.01 0.01 0.01 0.02 4 6 -0.02 0.12 -0.04 0.01 0.01 0.02 0.00 -0.04 -0.02 5 6 0.01 0.04 0.00 0.00 0.00 0.00 0.01 0.05 0.00 6 1 -0.04 -0.02 -0.04 -0.02 -0.01 0.00 -0.07 -0.03 -0.05 7 6 0.01 -0.04 0.00 0.00 0.00 0.00 0.01 -0.05 0.00 8 1 -0.04 0.02 -0.04 0.02 -0.01 0.00 -0.07 0.03 -0.05 9 1 -0.22 -0.01 -0.48 0.01 -0.01 0.02 -0.02 0.01 -0.01 10 1 -0.22 0.01 -0.48 -0.01 -0.01 -0.02 -0.02 -0.01 -0.01 11 6 -0.01 -0.03 -0.01 0.03 0.04 0.03 -0.04 -0.04 -0.04 12 1 -0.11 0.10 -0.09 -0.45 -0.21 0.01 0.44 0.23 -0.02 13 1 -0.06 0.07 -0.08 -0.01 -0.24 -0.43 0.00 0.25 0.42 14 6 -0.01 0.03 -0.01 -0.03 0.04 -0.03 -0.04 0.04 -0.04 15 1 -0.11 -0.10 -0.09 0.45 -0.21 -0.01 0.44 -0.23 -0.02 16 1 -0.06 -0.07 -0.08 0.01 -0.24 0.43 0.00 -0.25 0.42 17 1 -0.07 -0.25 -0.26 0.00 -0.06 -0.02 0.00 0.03 0.02 18 1 -0.07 0.25 -0.26 0.00 -0.06 0.02 0.00 -0.03 0.02 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 22 1 -0.01 0.00 -0.01 0.00 -0.01 0.00 -0.02 0.00 -0.03 23 1 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 0.00 0.01 49 50 51 A A A Frequencies -- 1568.9751 1573.4699 1613.1464 Red. masses -- 2.6953 1.2343 3.8025 Frc consts -- 3.9092 1.8005 5.8300 IR Inten -- 18.6359 1.2013 1.7834 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.19 -0.09 0.00 -0.05 0.02 0.07 -0.12 0.21 2 6 0.03 -0.08 0.09 -0.01 0.02 -0.02 -0.08 0.09 -0.21 3 6 0.03 0.08 0.09 -0.01 -0.02 -0.02 0.08 0.09 0.21 4 6 -0.02 -0.19 -0.09 0.00 0.05 0.02 -0.07 -0.12 -0.22 5 6 0.00 0.13 0.01 -0.01 -0.05 -0.01 0.01 0.00 0.00 6 1 -0.08 -0.05 -0.13 0.04 0.02 0.04 -0.02 0.01 0.02 7 6 0.00 -0.13 0.01 -0.01 0.05 -0.01 -0.01 0.00 0.00 8 1 -0.08 0.05 -0.13 0.04 -0.02 0.04 0.02 0.01 -0.02 9 1 -0.03 0.08 0.00 0.01 -0.02 0.00 -0.15 0.10 -0.24 10 1 -0.03 -0.08 0.00 0.01 0.02 0.00 0.15 0.10 0.24 11 6 0.02 -0.02 0.01 0.00 0.01 0.00 -0.02 -0.01 -0.03 12 1 -0.31 -0.01 -0.06 0.07 0.00 0.02 -0.21 0.00 -0.07 13 1 -0.06 -0.04 -0.26 0.01 0.00 0.06 -0.03 -0.05 -0.13 14 6 0.02 0.02 0.01 0.00 -0.01 0.00 0.02 -0.01 0.03 15 1 -0.31 0.01 -0.06 0.07 0.00 0.02 0.21 0.00 0.07 16 1 -0.06 0.04 -0.26 0.01 0.00 0.06 0.03 -0.05 0.13 17 1 0.01 0.17 0.13 0.00 -0.04 -0.03 0.00 0.44 0.09 18 1 0.01 -0.17 0.13 0.00 0.04 -0.03 0.00 0.44 -0.09 19 8 0.00 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 21 6 0.06 0.00 0.03 0.08 0.00 0.03 0.00 0.00 0.00 22 1 -0.23 0.00 -0.35 -0.38 0.00 -0.57 0.00 0.00 0.00 23 1 -0.38 0.00 0.12 -0.66 0.00 0.19 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2966.7248 3016.4996 3032.3273 Red. masses -- 1.0723 1.0614 1.0605 Frc consts -- 5.5608 5.6902 5.7450 IR Inten -- 203.7004 36.2154 76.5023 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 -0.01 0.01 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 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 -0.03 0.00 10 1 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.03 0.00 11 6 0.00 0.00 0.00 -0.04 -0.03 -0.02 -0.03 -0.03 -0.02 12 1 0.00 0.00 0.01 -0.09 0.13 0.36 -0.10 0.16 0.42 13 1 0.01 0.00 0.00 0.53 0.18 -0.15 0.49 0.16 -0.14 14 6 0.00 0.00 0.00 0.04 -0.03 0.02 -0.03 0.03 -0.02 15 1 0.00 0.00 0.01 0.09 0.13 -0.36 -0.10 -0.15 0.42 16 1 0.01 0.00 0.00 -0.53 0.18 0.15 0.49 -0.16 -0.14 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 -0.07 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.79 0.00 -0.58 0.00 0.00 0.00 -0.01 0.00 0.01 23 1 0.02 0.00 0.16 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3033.4172 3058.2831 3111.4646 Red. masses -- 1.1032 1.1034 1.0958 Frc consts -- 5.9810 6.0807 6.2504 IR Inten -- 3.7239 54.7743 40.9686 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 0.01 -0.01 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 -0.01 -0.01 9 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 10 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 11 6 0.04 -0.01 -0.05 0.04 0.00 -0.05 0.00 0.00 0.00 12 1 -0.11 0.20 0.53 -0.10 0.19 0.49 0.00 0.00 0.00 13 1 -0.36 -0.13 0.09 -0.42 -0.15 0.10 0.00 0.00 0.00 14 6 -0.04 -0.01 0.05 0.04 0.00 -0.05 0.00 0.00 0.00 15 1 0.11 0.21 -0.54 -0.10 -0.19 0.49 0.00 0.00 0.00 16 1 0.35 -0.13 -0.08 -0.42 0.15 0.10 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.09 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.12 0.00 -0.07 23 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.22 0.00 -0.96 58 59 60 A A A Frequencies -- 3160.3526 3163.3300 3182.8055 Red. masses -- 1.0857 1.0878 1.0910 Frc consts -- 6.3891 6.4135 6.5119 IR Inten -- 18.0071 2.4060 29.6837 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.02 -0.01 -0.01 -0.01 0.02 0.02 0.04 2 6 -0.01 -0.05 0.00 0.01 0.06 0.00 0.00 0.03 0.00 3 6 0.01 -0.05 0.00 0.01 -0.06 0.00 0.00 0.03 0.00 4 6 -0.01 0.01 -0.02 -0.01 0.01 -0.01 -0.02 0.02 -0.04 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 -0.01 0.01 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 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.09 0.62 0.03 -0.09 0.66 0.03 0.04 -0.31 -0.02 10 1 0.08 0.62 -0.03 -0.09 -0.67 0.03 -0.04 -0.31 0.02 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.01 0.02 0.00 0.01 0.03 0.00 0.00 -0.01 13 1 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 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 0.00 0.01 -0.02 0.00 -0.01 0.03 0.00 0.00 0.01 16 1 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 17 1 0.13 -0.16 0.24 0.08 -0.10 0.16 0.26 -0.31 0.49 18 1 -0.13 -0.16 -0.24 0.08 0.11 0.16 -0.26 -0.31 -0.49 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 61 62 63 A A A Frequencies -- 3198.6380 3240.2245 3259.6070 Red. masses -- 1.0968 1.0893 1.1027 Frc consts -- 6.6114 6.7380 6.9027 IR Inten -- 25.2844 0.3587 8.2290 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 0.05 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.02 -0.03 0.05 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 -0.02 0.04 -0.04 -0.02 0.04 -0.04 6 1 0.00 0.00 0.00 0.21 -0.43 0.52 0.20 -0.44 0.51 7 6 0.00 0.00 0.00 0.02 0.04 0.04 -0.02 -0.04 -0.04 8 1 0.00 0.00 0.00 -0.21 -0.43 -0.51 0.20 0.44 0.51 9 1 -0.03 0.20 0.01 0.00 -0.01 0.00 0.00 0.01 0.00 10 1 -0.03 -0.20 0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.27 0.34 -0.52 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.27 -0.34 -0.52 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 23 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 ------------------- - 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 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 6 and mass 12.00000 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 -- 923.885791806.403741945.91292 X 0.99964 0.00000 0.02684 Y 0.00000 1.00000 0.00000 Z -0.02684 0.00000 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09375 0.04795 0.04451 Rotational constants (GHZ): 1.95342 0.99908 0.92745 1 imaginary frequencies ignored. Zero-point vibrational energy 507886.2 (Joules/Mol) 121.38773 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 94.78 159.87 189.70 233.98 241.20 (Kelvin) 334.60 380.65 562.77 759.00 790.30 838.19 859.49 1008.57 1071.34 1123.97 1176.32 1177.46 1205.12 1222.08 1247.18 1332.11 1383.32 1383.72 1398.67 1450.48 1463.08 1474.67 1513.38 1542.86 1554.18 1599.02 1674.69 1708.78 1714.05 1724.88 1744.63 1775.34 1856.88 1877.62 1904.97 1971.54 2021.68 2100.10 2102.42 2134.52 2184.29 2214.28 2257.40 2263.87 2320.95 4268.45 4340.06 4362.84 4364.41 4400.18 4476.70 4547.04 4551.32 4579.34 4602.12 4661.95 4689.84 Zero-point correction= 0.193444 (Hartree/Particle) Thermal correction to Energy= 0.202931 Thermal correction to Enthalpy= 0.203876 Thermal correction to Gibbs Free Energy= 0.158437 Sum of electronic and zero-point Energies= -500.297143 Sum of electronic and thermal Energies= -500.287655 Sum of electronic and thermal Enthalpies= -500.286711 Sum of electronic and thermal Free Energies= -500.332149 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.341 36.670 95.633 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.564 Vibrational 125.564 30.709 25.101 Vibration 1 0.597 1.971 4.273 Vibration 2 0.607 1.940 3.249 Vibration 3 0.612 1.922 2.919 Vibration 4 0.623 1.888 2.519 Vibration 5 0.624 1.882 2.462 Vibration 6 0.653 1.791 1.859 Vibration 7 0.671 1.738 1.631 Vibration 8 0.759 1.489 0.996 Vibration 9 0.882 1.189 0.593 Vibration 10 0.905 1.141 0.546 Vibration 11 0.939 1.069 0.481 Vibration 12 0.955 1.037 0.454 Q Log10(Q) Ln(Q) Total Bot 0.133066D-72 -72.875933 -167.803037 Total V=0 0.126410D+17 16.101782 37.075724 Vib (Bot) 0.279810D-86 -86.553137 -199.295963 Vib (Bot) 1 0.313258D+01 0.495902 1.141857 Vib (Bot) 2 0.184281D+01 0.265481 0.611294 Vib (Bot) 3 0.154548D+01 0.189065 0.435338 Vib (Bot) 4 0.124214D+01 0.094171 0.216837 Vib (Bot) 5 0.120303D+01 0.080277 0.184845 Vib (Bot) 6 0.845966D+00 -0.072647 -0.167276 Vib (Bot) 7 0.732490D+00 -0.135198 -0.311306 Vib (Bot) 8 0.458610D+00 -0.338556 -0.779555 Vib (Bot) 9 0.303864D+00 -0.517321 -1.191177 Vib (Bot) 10 0.285898D+00 -0.543789 -1.252121 Vib (Bot) 11 0.260893D+00 -0.583538 -1.343645 Vib (Bot) 12 0.250632D+00 -0.600964 -1.383770 Vib (V=0) 0.265814D+03 2.424578 5.582798 Vib (V=0) 1 0.367223D+01 0.564930 1.300800 Vib (V=0) 2 0.240944D+01 0.381916 0.879394 Vib (V=0) 3 0.212435D+01 0.327227 0.753467 Vib (V=0) 4 0.183900D+01 0.264581 0.609221 Vib (V=0) 5 0.180280D+01 0.255947 0.589340 Vib (V=0) 6 0.148268D+01 0.171047 0.393851 Vib (V=0) 7 0.138687D+01 0.142036 0.327051 Vib (V=0) 8 0.117847D+01 0.071319 0.164218 Vib (V=0) 9 0.108509D+01 0.035467 0.081665 Vib (V=0) 10 0.107597D+01 0.031799 0.073219 Vib (V=0) 11 0.106397D+01 0.026930 0.062010 Vib (V=0) 12 0.105930D+01 0.025019 0.057608 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.645096D+06 5.809625 13.377155 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000107 -0.000000375 -0.000001134 2 6 -0.000001226 0.000000308 0.000000485 3 6 0.000000532 0.000000229 -0.000000507 4 6 -0.000003234 -0.000000093 0.000000125 5 6 -0.000004824 0.000002974 -0.000005946 6 1 -0.000001076 0.000001623 0.000002978 7 6 0.000006764 0.000003567 0.000007486 8 1 0.000003100 0.000000911 -0.000000573 9 1 -0.000000309 0.000000198 -0.000000364 10 1 0.000000047 0.000000054 -0.000000906 11 6 0.000000445 -0.000000218 -0.000000709 12 1 0.000000698 -0.000000108 -0.000001110 13 1 0.000000313 0.000000073 -0.000001252 14 6 0.000000800 0.000000352 -0.000001460 15 1 0.000000497 -0.000000684 -0.000000892 16 1 0.000000030 0.000000025 -0.000001984 17 1 -0.000001374 0.000000089 -0.000000087 18 1 -0.000001335 0.000000098 0.000000053 19 8 0.000011948 -0.000017594 0.000000079 20 8 -0.000012557 -0.000018545 0.000000791 21 6 0.000001070 0.000025781 0.000001697 22 1 0.000000807 0.000004611 0.000001936 23 1 -0.000001007 -0.000003274 0.000001296 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025781 RMS 0.000005247 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000016274 RMS 0.000001964 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 --- -0.02623 0.00050 0.00207 0.00258 0.00347 Eigenvalues --- 0.00688 0.00916 0.01112 0.01193 0.01261 Eigenvalues --- 0.01413 0.01592 0.01789 0.01956 0.02450 Eigenvalues --- 0.02869 0.02994 0.03250 0.03352 0.03631 Eigenvalues --- 0.03883 0.04947 0.05098 0.05332 0.06033 Eigenvalues --- 0.06328 0.06944 0.07245 0.08244 0.08473 Eigenvalues --- 0.08918 0.09835 0.10576 0.11422 0.11625 Eigenvalues --- 0.11698 0.12693 0.13523 0.15735 0.18275 Eigenvalues --- 0.22016 0.24038 0.26370 0.26713 0.27978 Eigenvalues --- 0.28429 0.30637 0.31314 0.31516 0.32145 Eigenvalues --- 0.32674 0.33081 0.33266 0.34002 0.34907 Eigenvalues --- 0.35375 0.35394 0.35788 0.35972 0.40567 Eigenvalues --- 0.42021 0.43088 0.44166 Eigenvectors required to have negative eigenvalues: R9 R4 D69 D78 D67 1 0.51161 0.48474 -0.21327 0.19651 0.19605 R5 D72 R10 D63 D65 1 0.19399 -0.17506 0.17478 -0.17145 0.14943 Angle between quadratic step and forces= 78.93 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00006662 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R2 2.66723 0.00000 0.00000 0.00000 0.00000 2.66722 R3 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R4 4.34827 0.00000 0.00000 0.00006 0.00006 4.34832 R5 4.75871 0.00000 0.00000 -0.00011 -0.00011 4.75860 R6 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R7 2.86224 0.00000 0.00000 0.00000 0.00000 2.86224 R8 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R9 4.34839 0.00000 0.00000 -0.00007 -0.00007 4.34832 R10 4.75858 0.00000 0.00000 0.00003 0.00003 4.75860 R11 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R12 2.86224 0.00000 0.00000 0.00000 0.00000 2.86224 R13 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R14 2.04356 0.00000 0.00000 -0.00001 -0.00001 2.04356 R15 2.61425 0.00000 0.00000 0.00000 0.00000 2.61425 R16 2.63212 0.00000 0.00000 0.00001 0.00001 2.63212 R17 4.42222 0.00000 0.00000 -0.00023 -0.00023 4.42199 R18 2.04355 0.00000 0.00000 0.00000 0.00000 2.04356 R19 2.63213 0.00000 0.00000 -0.00001 -0.00001 2.63212 R20 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 R21 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R22 2.94355 0.00000 0.00000 0.00000 0.00000 2.94355 R23 2.07552 0.00000 0.00000 0.00000 0.00000 2.07553 R24 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R25 2.68447 -0.00002 0.00000 -0.00007 -0.00007 2.68440 R26 2.68432 0.00002 0.00000 0.00007 0.00007 2.68440 R27 2.08725 0.00000 0.00000 0.00000 0.00000 2.08725 R28 2.06655 0.00000 0.00000 0.00000 0.00000 2.06655 A1 2.06893 0.00000 0.00000 0.00001 0.00001 2.06893 A2 2.09668 0.00000 0.00000 0.00000 0.00000 2.09668 A3 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A4 1.69850 0.00000 0.00000 -0.00001 -0.00001 1.69849 A5 2.13962 0.00000 0.00000 -0.00001 -0.00001 2.13961 A6 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A7 2.10605 0.00000 0.00000 0.00002 0.00002 2.10607 A8 1.73625 0.00000 0.00000 0.00001 0.00001 1.73626 A9 1.64397 0.00000 0.00000 -0.00004 -0.00004 1.64394 A10 1.46478 0.00000 0.00000 -0.00003 -0.00003 1.46475 A11 1.44987 0.00000 0.00000 -0.00001 -0.00001 1.44986 A12 2.02369 0.00000 0.00000 0.00000 0.00000 2.02368 A13 1.69845 0.00000 0.00000 0.00004 0.00004 1.69849 A14 2.13957 0.00000 0.00000 0.00004 0.00004 2.13961 A15 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A16 2.10610 0.00000 0.00000 -0.00003 -0.00003 2.10607 A17 1.73627 0.00000 0.00000 -0.00001 -0.00001 1.73626 A18 1.64390 0.00000 0.00000 0.00003 0.00003 1.64394 A19 1.46474 0.00000 0.00000 0.00002 0.00002 1.46475 A20 1.44986 0.00000 0.00000 0.00000 0.00000 1.44986 A21 2.02368 0.00000 0.00000 0.00000 0.00000 2.02368 A22 2.06894 0.00000 0.00000 -0.00001 -0.00001 2.06893 A23 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A24 2.09668 0.00000 0.00000 0.00000 0.00000 2.09668 A25 1.86839 0.00000 0.00000 -0.00001 -0.00001 1.86838 A26 1.78478 0.00000 0.00000 0.00005 0.00005 1.78483 A27 2.22084 0.00000 0.00000 0.00005 0.00005 2.22089 A28 2.03264 0.00000 0.00000 0.00000 0.00000 2.03264 A29 1.90158 0.00000 0.00000 -0.00003 -0.00003 1.90156 A30 0.91678 0.00000 0.00000 0.00003 0.00003 0.91682 A31 1.81539 0.00000 0.00000 0.00001 0.00001 1.81541 A32 1.86837 0.00000 0.00000 0.00001 0.00001 1.86838 A33 1.78484 0.00000 0.00000 -0.00001 -0.00001 1.78483 A34 2.22093 0.00000 0.00000 -0.00004 -0.00004 2.22089 A35 1.90153 0.00000 0.00000 0.00003 0.00003 1.90156 A36 2.03266 0.00000 0.00000 -0.00001 -0.00001 2.03264 A37 1.92273 0.00000 0.00000 0.00001 0.00001 1.92274 A38 1.88598 0.00000 0.00000 -0.00001 -0.00001 1.88597 A39 1.96917 0.00000 0.00000 0.00000 0.00000 1.96917 A40 1.83824 0.00000 0.00000 0.00001 0.00001 1.83825 A41 1.93667 0.00000 0.00000 0.00000 0.00000 1.93667 A42 1.90562 0.00000 0.00000 0.00000 0.00000 1.90562 A43 1.96918 0.00000 0.00000 0.00000 0.00000 1.96917 A44 1.92274 0.00000 0.00000 0.00000 0.00000 1.92274 A45 1.88596 0.00000 0.00000 0.00001 0.00001 1.88597 A46 1.93667 0.00000 0.00000 0.00000 0.00000 1.93667 A47 1.90562 0.00000 0.00000 0.00000 0.00000 1.90562 A48 1.83825 0.00000 0.00000 -0.00001 -0.00001 1.83825 A49 1.77306 0.00000 0.00000 0.00005 0.00005 1.77312 A50 1.84718 0.00001 0.00000 0.00003 0.00003 1.84721 A51 1.84724 -0.00001 0.00000 -0.00003 -0.00003 1.84721 A52 1.87261 0.00000 0.00000 0.00000 0.00000 1.87260 A53 1.91796 0.00000 0.00000 -0.00001 -0.00001 1.91795 A54 1.91216 0.00000 0.00000 0.00004 0.00004 1.91220 A55 1.91794 0.00000 0.00000 0.00001 0.00001 1.91795 A56 1.91225 0.00000 0.00000 -0.00004 -0.00004 1.91220 A57 1.93005 0.00000 0.00000 0.00000 0.00000 1.93005 D1 -1.15236 0.00000 0.00000 0.00002 0.00002 -1.15234 D2 -1.20409 0.00000 0.00000 -0.00002 -0.00002 -1.20411 D3 -2.98726 0.00000 0.00000 0.00002 0.00002 -2.98724 D4 0.58099 0.00000 0.00000 -0.00003 -0.00003 0.58096 D5 1.73967 0.00000 0.00000 0.00003 0.00003 1.73970 D6 1.68794 0.00000 0.00000 -0.00001 -0.00001 1.68793 D7 -0.09522 0.00000 0.00000 0.00002 0.00002 -0.09520 D8 -2.81016 0.00000 0.00000 -0.00002 -0.00002 -2.81018 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 2.89300 0.00000 0.00000 -0.00002 -0.00002 2.89298 D11 -2.89297 0.00000 0.00000 -0.00001 -0.00001 -2.89298 D12 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D13 0.99646 0.00000 0.00000 0.00005 0.00005 0.99651 D14 -1.00151 0.00000 0.00000 0.00006 0.00006 -1.00145 D15 3.11060 0.00000 0.00000 0.00006 0.00006 3.11066 D16 1.11263 0.00000 0.00000 0.00007 0.00007 1.11270 D17 -1.12711 0.00000 0.00000 0.00005 0.00005 -1.12706 D18 -3.12507 0.00000 0.00000 0.00006 0.00006 -3.12502 D19 2.43218 0.00000 0.00000 -0.00004 -0.00004 2.43214 D20 -1.74429 0.00000 0.00000 -0.00005 -0.00005 -1.74434 D21 0.30024 0.00000 0.00000 -0.00005 -0.00005 0.30019 D22 -0.55060 0.00000 0.00000 0.00012 0.00012 -0.55048 D23 -2.72555 0.00000 0.00000 0.00013 0.00013 -2.72543 D24 1.55796 0.00000 0.00000 0.00013 0.00013 1.55809 D25 1.21333 0.00000 0.00000 0.00009 0.00009 1.21342 D26 -0.96162 0.00000 0.00000 0.00009 0.00009 -0.96153 D27 -2.96129 0.00000 0.00000 0.00010 0.00010 -2.96120 D28 1.61310 0.00000 0.00000 0.00011 0.00011 1.61321 D29 -0.56186 0.00000 0.00000 0.00011 0.00011 -0.56174 D30 -2.56153 0.00000 0.00000 0.00012 0.00012 -2.56141 D31 3.00526 0.00000 0.00000 0.00008 0.00008 3.00534 D32 0.83031 0.00000 0.00000 0.00008 0.00008 0.83039 D33 -1.16937 0.00000 0.00000 0.00008 0.00008 -1.16928 D34 1.15234 0.00000 0.00000 0.00000 0.00000 1.15234 D35 -1.73971 0.00000 0.00000 0.00002 0.00002 -1.73970 D36 1.20415 0.00000 0.00000 -0.00004 -0.00004 1.20411 D37 -1.68790 0.00000 0.00000 -0.00003 -0.00003 -1.68793 D38 2.98723 0.00000 0.00000 0.00001 0.00001 2.98724 D39 0.09518 0.00000 0.00000 0.00002 0.00002 0.09520 D40 -0.58091 0.00000 0.00000 -0.00005 -0.00005 -0.58096 D41 2.81022 0.00000 0.00000 -0.00004 -0.00004 2.81018 D42 -0.99657 0.00000 0.00000 0.00006 0.00006 -0.99651 D43 1.00136 0.00000 0.00000 0.00009 0.00009 1.00145 D44 -3.11071 0.00000 0.00000 0.00006 0.00006 -3.11066 D45 -1.11278 0.00000 0.00000 0.00008 0.00008 -1.11270 D46 1.12701 0.00000 0.00000 0.00005 0.00005 1.12706 D47 3.12494 0.00000 0.00000 0.00008 0.00008 3.12502 D48 2.72528 0.00000 0.00000 0.00015 0.00015 2.72543 D49 -1.55824 0.00000 0.00000 0.00015 0.00015 -1.55809 D50 0.55033 0.00000 0.00000 0.00014 0.00014 0.55048 D51 0.96144 0.00000 0.00000 0.00009 0.00009 0.96153 D52 2.96110 0.00000 0.00000 0.00010 0.00010 2.96120 D53 -1.21351 0.00000 0.00000 0.00009 0.00009 -1.21342 D54 0.56163 0.00000 0.00000 0.00011 0.00011 0.56174 D55 2.56130 0.00000 0.00000 0.00011 0.00011 2.56141 D56 -1.61331 0.00000 0.00000 0.00010 0.00010 -1.61321 D57 -0.83048 0.00000 0.00000 0.00009 0.00009 -0.83039 D58 1.16919 0.00000 0.00000 0.00009 0.00009 1.16928 D59 -3.00542 0.00000 0.00000 0.00008 0.00008 -3.00534 D60 1.28059 0.00000 0.00000 -0.00018 -0.00018 1.28041 D61 -2.44520 0.00000 0.00000 -0.00013 -0.00013 -2.44533 D62 0.00007 0.00000 0.00000 -0.00007 -0.00007 0.00000 D63 1.77286 0.00000 0.00000 -0.00001 -0.00001 1.77285 D64 -1.91787 0.00000 0.00000 -0.00007 -0.00007 -1.91794 D65 -1.77288 0.00000 0.00000 0.00003 0.00003 -1.77285 D66 -0.00008 0.00000 0.00000 0.00008 0.00008 0.00000 D67 2.59237 0.00000 0.00000 0.00002 0.00002 2.59240 D68 1.91796 0.00000 0.00000 -0.00002 -0.00002 1.91794 D69 -2.59243 0.00000 0.00000 0.00003 0.00003 -2.59239 D70 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D71 2.16061 0.00000 0.00000 0.00004 0.00004 2.16065 D72 -2.47171 0.00000 0.00000 -0.00003 -0.00003 -2.47174 D73 0.18713 0.00000 0.00000 0.00003 0.00003 0.18717 D74 -0.42607 0.00000 0.00000 0.00007 0.00007 -0.42600 D75 0.34128 0.00000 0.00000 0.00022 0.00022 0.34149 D76 -2.16066 0.00000 0.00000 0.00000 0.00000 -2.16065 D77 -0.18719 0.00000 0.00000 0.00002 0.00002 -0.18717 D78 2.47178 0.00000 0.00000 -0.00004 -0.00004 2.47174 D79 0.00017 0.00000 0.00000 -0.00017 -0.00017 0.00000 D80 2.16749 0.00000 0.00000 -0.00017 -0.00017 2.16732 D81 -2.09714 0.00000 0.00000 -0.00018 -0.00018 -2.09732 D82 -2.16714 0.00000 0.00000 -0.00018 -0.00018 -2.16732 D83 0.00018 0.00000 0.00000 -0.00018 -0.00018 0.00000 D84 2.01874 0.00000 0.00000 -0.00019 -0.00019 2.01855 D85 2.09750 0.00000 0.00000 -0.00018 -0.00018 2.09732 D86 -2.01837 0.00000 0.00000 -0.00018 -0.00018 -2.01855 D87 0.00019 0.00000 0.00000 -0.00019 -0.00019 0.00000 D88 0.61990 0.00000 0.00000 -0.00010 -0.00010 0.61980 D89 -1.57361 0.00000 0.00000 -0.00010 -0.00010 -1.57371 D90 2.64966 0.00000 0.00000 -0.00009 -0.00009 2.64956 D91 -0.30142 0.00000 0.00000 -0.00002 -0.00002 -0.30144 D92 1.78326 0.00000 0.00000 -0.00001 -0.00001 1.78325 D93 -2.37604 0.00000 0.00000 0.00001 0.00001 -2.37604 D94 0.30144 0.00000 0.00000 0.00000 0.00000 0.30144 D95 -1.78325 0.00000 0.00000 0.00000 0.00000 -1.78325 D96 2.37601 0.00000 0.00000 0.00002 0.00002 2.37604 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000331 0.001800 YES RMS Displacement 0.000067 0.001200 YES Predicted change in Energy=-2.418522D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3828 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4114 -DE/DX = 0.0 ! ! R3 R(1,18) 1.0871 -DE/DX = 0.0 ! ! R4 R(2,5) 2.301 -DE/DX = 0.0 ! ! R5 R(2,6) 2.5182 -DE/DX = 0.0 ! ! R6 R(2,10) 1.0889 -DE/DX = 0.0 ! ! R7 R(2,14) 1.5146 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3828 -DE/DX = 0.0 ! ! R9 R(3,7) 2.3011 -DE/DX = 0.0 ! ! R10 R(3,8) 2.5181 -DE/DX = 0.0 ! ! R11 R(3,9) 1.0889 -DE/DX = 0.0 ! ! R12 R(3,11) 1.5146 -DE/DX = 0.0 ! ! R13 R(4,17) 1.0871 -DE/DX = 0.0 ! ! R14 R(5,6) 1.0814 -DE/DX = 0.0 ! ! R15 R(5,7) 1.3834 -DE/DX = 0.0 ! ! R16 R(5,19) 1.3929 -DE/DX = 0.0 ! ! R17 R(6,15) 2.3401 -DE/DX = 0.0 ! ! R18 R(7,8) 1.0814 -DE/DX = 0.0 ! ! R19 R(7,20) 1.3929 -DE/DX = 0.0 ! ! R20 R(11,12) 1.0983 -DE/DX = 0.0 ! ! R21 R(11,13) 1.0987 -DE/DX = 0.0 ! ! R22 R(11,14) 1.5577 -DE/DX = 0.0 ! ! R23 R(14,15) 1.0983 -DE/DX = 0.0 ! ! R24 R(14,16) 1.0987 -DE/DX = 0.0 ! ! R25 R(19,21) 1.4206 -DE/DX = 0.0 ! ! R26 R(20,21) 1.4205 -DE/DX = 0.0 ! ! R27 R(21,22) 1.1045 -DE/DX = 0.0 ! ! R28 R(21,23) 1.0936 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.5409 -DE/DX = 0.0 ! ! A2 A(2,1,18) 120.1312 -DE/DX = 0.0 ! ! A3 A(4,1,18) 119.762 -DE/DX = 0.0 ! ! A4 A(1,2,5) 97.317 -DE/DX = 0.0 ! ! A5 A(1,2,6) 122.5909 -DE/DX = 0.0 ! ! A6 A(1,2,10) 119.0002 -DE/DX = 0.0 ! ! A7 A(1,2,14) 120.668 -DE/DX = 0.0 ! ! A8 A(5,2,10) 99.48 -DE/DX = 0.0 ! ! A9 A(5,2,14) 94.1927 -DE/DX = 0.0 ! ! A10 A(6,2,10) 83.9257 -DE/DX = 0.0 ! ! A11 A(6,2,14) 83.0714 -DE/DX = 0.0 ! ! A12 A(10,2,14) 115.9487 -DE/DX = 0.0 ! ! A13 A(4,3,7) 97.3143 -DE/DX = 0.0 ! ! A14 A(4,3,8) 122.5883 -DE/DX = 0.0 ! ! A15 A(4,3,9) 119.0005 -DE/DX = 0.0 ! ! A16 A(4,3,11) 120.6704 -DE/DX = 0.0 ! ! A17 A(7,3,9) 99.4812 -DE/DX = 0.0 ! ! A18 A(7,3,11) 94.1888 -DE/DX = 0.0 ! ! A19 A(8,3,9) 83.9233 -DE/DX = 0.0 ! ! A20 A(8,3,11) 83.0707 -DE/DX = 0.0 ! ! A21 A(9,3,11) 115.9485 -DE/DX = 0.0 ! ! A22 A(1,4,3) 118.5415 -DE/DX = 0.0 ! ! A23 A(1,4,17) 119.7622 -DE/DX = 0.0 ! ! A24 A(3,4,17) 120.1306 -DE/DX = 0.0 ! ! A25 A(2,5,7) 107.051 -DE/DX = 0.0 ! ! A26 A(2,5,19) 102.2603 -DE/DX = 0.0 ! ! A27 A(6,5,7) 127.2445 -DE/DX = 0.0 ! ! A28 A(6,5,19) 116.4616 -DE/DX = 0.0 ! ! A29 A(7,5,19) 108.9526 -DE/DX = 0.0 ! ! A30 A(2,6,15) 52.5278 -DE/DX = 0.0 ! ! A31 A(5,6,15) 104.0144 -DE/DX = 0.0 ! ! A32 A(3,7,5) 107.0498 -DE/DX = 0.0 ! ! A33 A(3,7,20) 102.264 -DE/DX = 0.0 ! ! A34 A(5,7,8) 127.2498 -DE/DX = 0.0 ! ! A35 A(5,7,20) 108.9497 -DE/DX = 0.0 ! ! A36 A(8,7,20) 116.4626 -DE/DX = 0.0 ! ! A37 A(3,11,12) 110.1643 -DE/DX = 0.0 ! ! A38 A(3,11,13) 108.0588 -DE/DX = 0.0 ! ! A39 A(3,11,14) 112.8254 -DE/DX = 0.0 ! ! A40 A(12,11,13) 105.3234 -DE/DX = 0.0 ! ! A41 A(12,11,14) 110.9629 -DE/DX = 0.0 ! ! A42 A(13,11,14) 109.1842 -DE/DX = 0.0 ! ! A43 A(2,14,11) 112.8255 -DE/DX = 0.0 ! ! A44 A(2,14,15) 110.1647 -DE/DX = 0.0 ! ! A45 A(2,14,16) 108.0576 -DE/DX = 0.0 ! ! A46 A(11,14,15) 110.9629 -DE/DX = 0.0 ! ! A47 A(11,14,16) 109.1841 -DE/DX = 0.0 ! ! A48 A(15,14,16) 105.3242 -DE/DX = 0.0 ! ! A49 A(6,15,14) 101.5891 -DE/DX = 0.0 ! ! A50 A(5,19,21) 105.8358 -DE/DX = 0.0 ! ! A51 A(7,20,21) 105.8392 -DE/DX = 0.0 ! ! A52 A(19,21,20) 107.2924 -DE/DX = 0.0 ! ! A53 A(19,21,22) 109.8909 -DE/DX = 0.0 ! ! A54 A(19,21,23) 109.5588 -DE/DX = 0.0 ! ! A55 A(20,21,22) 109.8896 -DE/DX = 0.0 ! ! A56 A(20,21,23) 109.5636 -DE/DX = 0.0 ! ! A57 A(22,21,23) 110.5835 -DE/DX = 0.0 ! ! D1 D(4,1,2,5) -66.0255 -DE/DX = 0.0 ! ! D2 D(4,1,2,6) -68.9894 -DE/DX = 0.0 ! ! D3 D(4,1,2,10) -171.1572 -DE/DX = 0.0 ! ! D4 D(4,1,2,14) 33.2883 -DE/DX = 0.0 ! ! D5 D(18,1,2,5) 99.6757 -DE/DX = 0.0 ! ! D6 D(18,1,2,6) 96.7119 -DE/DX = 0.0 ! ! D7 D(18,1,2,10) -5.4559 -DE/DX = 0.0 ! ! D8 D(18,1,2,14) -161.0104 -DE/DX = 0.0 ! ! D9 D(2,1,4,3) 0.0003 -DE/DX = 0.0 ! ! D10 D(2,1,4,17) 165.7568 -DE/DX = 0.0 ! ! D11 D(18,1,4,3) -165.7551 -DE/DX = 0.0 ! ! D12 D(18,1,4,17) 0.0015 -DE/DX = 0.0 ! ! D13 D(1,2,5,7) 57.0928 -DE/DX = 0.0 ! ! D14 D(1,2,5,19) -57.3823 -DE/DX = 0.0 ! ! D15 D(10,2,5,7) 178.2242 -DE/DX = 0.0 ! ! D16 D(10,2,5,19) 63.7491 -DE/DX = 0.0 ! ! D17 D(14,2,5,7) -64.5784 -DE/DX = 0.0 ! ! D18 D(14,2,5,19) -179.0535 -DE/DX = 0.0 ! ! D19 D(1,2,6,15) 139.3534 -DE/DX = 0.0 ! ! D20 D(10,2,6,15) -99.9403 -DE/DX = 0.0 ! ! D21 D(14,2,6,15) 17.2023 -DE/DX = 0.0 ! ! D22 D(1,2,14,11) -31.5471 -DE/DX = 0.0 ! ! D23 D(1,2,14,15) -156.1626 -DE/DX = 0.0 ! ! D24 D(1,2,14,16) 89.2644 -DE/DX = 0.0 ! ! D25 D(5,2,14,11) 69.5188 -DE/DX = 0.0 ! ! D26 D(5,2,14,15) -55.0968 -DE/DX = 0.0 ! ! D27 D(5,2,14,16) -169.6697 -DE/DX = 0.0 ! ! D28 D(6,2,14,11) 92.4236 -DE/DX = 0.0 ! ! D29 D(6,2,14,15) -32.192 -DE/DX = 0.0 ! ! D30 D(6,2,14,16) -146.7649 -DE/DX = 0.0 ! ! D31 D(10,2,14,11) 172.1888 -DE/DX = 0.0 ! ! D32 D(10,2,14,15) 47.5732 -DE/DX = 0.0 ! ! D33 D(10,2,14,16) -66.9997 -DE/DX = 0.0 ! ! D34 D(7,3,4,1) 66.0244 -DE/DX = 0.0 ! ! D35 D(7,3,4,17) -99.6782 -DE/DX = 0.0 ! ! D36 D(8,3,4,1) 68.9929 -DE/DX = 0.0 ! ! D37 D(8,3,4,17) -96.7096 -DE/DX = 0.0 ! ! D38 D(9,3,4,1) 171.1558 -DE/DX = 0.0 ! ! D39 D(9,3,4,17) 5.4532 -DE/DX = 0.0 ! ! D40 D(11,3,4,1) -33.2836 -DE/DX = 0.0 ! ! D41 D(11,3,4,17) 161.0138 -DE/DX = 0.0 ! ! D42 D(4,3,7,5) -57.0995 -DE/DX = 0.0 ! ! D43 D(4,3,7,20) 57.3735 -DE/DX = 0.0 ! ! D44 D(9,3,7,5) -178.2307 -DE/DX = 0.0 ! ! D45 D(9,3,7,20) -63.7578 -DE/DX = 0.0 ! ! D46 D(11,3,7,5) 64.5729 -DE/DX = 0.0 ! ! D47 D(11,3,7,20) 179.0458 -DE/DX = 0.0 ! ! D48 D(4,3,11,12) 156.1469 -DE/DX = 0.0 ! ! D49 D(4,3,11,13) -89.2807 -DE/DX = 0.0 ! ! D50 D(4,3,11,14) 31.5317 -DE/DX = 0.0 ! ! D51 D(7,3,11,12) 55.0863 -DE/DX = 0.0 ! ! D52 D(7,3,11,13) 169.6587 -DE/DX = 0.0 ! ! D53 D(7,3,11,14) -69.5289 -DE/DX = 0.0 ! ! D54 D(8,3,11,12) 32.1793 -DE/DX = 0.0 ! ! D55 D(8,3,11,13) 146.7517 -DE/DX = 0.0 ! ! D56 D(8,3,11,14) -92.4359 -DE/DX = 0.0 ! ! D57 D(9,3,11,12) -47.5829 -DE/DX = 0.0 ! ! D58 D(9,3,11,13) 66.9895 -DE/DX = 0.0 ! ! D59 D(9,3,11,14) -172.1981 -DE/DX = 0.0 ! ! D60 D(7,5,6,15) 73.3723 -DE/DX = 0.0 ! ! D61 D(19,5,6,15) -140.0995 -DE/DX = 0.0 ! ! D62 D(2,5,7,3) 0.0039 -DE/DX = 0.0 ! ! D63 D(2,5,7,8) 101.5776 -DE/DX = 0.0 ! ! D64 D(2,5,7,20) -109.8858 -DE/DX = 0.0 ! ! D65 D(6,5,7,3) -101.5784 -DE/DX = 0.0 ! ! D66 D(6,5,7,8) -0.0047 -DE/DX = 0.0 ! ! D67 D(6,5,7,20) 148.5319 -DE/DX = 0.0 ! ! D68 D(19,5,7,3) 109.8912 -DE/DX = 0.0 ! ! D69 D(19,5,7,8) -148.5351 -DE/DX = 0.0 ! ! D70 D(19,5,7,20) 0.0015 -DE/DX = 0.0 ! ! D71 D(2,5,19,21) 123.7941 -DE/DX = 0.0 ! ! D72 D(6,5,19,21) -141.6187 -DE/DX = 0.0 ! ! D73 D(7,5,19,21) 10.7219 -DE/DX = 0.0 ! ! D74 D(2,6,15,14) -24.4119 -DE/DX = 0.0 ! ! D75 D(5,6,15,14) 19.5537 -DE/DX = 0.0 ! ! D76 D(3,7,20,21) -123.7965 -DE/DX = 0.0 ! ! D77 D(5,7,20,21) -10.7251 -DE/DX = 0.0 ! ! D78 D(8,7,20,21) 141.6227 -DE/DX = 0.0 ! ! D79 D(3,11,14,2) 0.0096 -DE/DX = 0.0 ! ! D80 D(3,11,14,15) 124.1878 -DE/DX = 0.0 ! ! D81 D(3,11,14,16) -120.1572 -DE/DX = 0.0 ! ! D82 D(12,11,14,2) -124.168 -DE/DX = 0.0 ! ! D83 D(12,11,14,15) 0.0102 -DE/DX = 0.0 ! ! D84 D(12,11,14,16) 115.6652 -DE/DX = 0.0 ! ! D85 D(13,11,14,2) 120.178 -DE/DX = 0.0 ! ! D86 D(13,11,14,15) -115.6439 -DE/DX = 0.0 ! ! D87 D(13,11,14,16) 0.0111 -DE/DX = 0.0 ! ! D88 D(2,14,15,6) 35.5176 -DE/DX = 0.0 ! ! D89 D(11,14,15,6) -90.1612 -DE/DX = 0.0 ! ! D90 D(16,14,15,6) 151.8141 -DE/DX = 0.0 ! ! D91 D(5,19,21,20) -17.2698 -DE/DX = 0.0 ! ! D92 D(5,19,21,22) 102.1734 -DE/DX = 0.0 ! ! D93 D(5,19,21,23) -136.1372 -DE/DX = 0.0 ! ! D94 D(7,20,21,19) 17.2712 -DE/DX = 0.0 ! ! D95 D(7,20,21,22) -102.1729 -DE/DX = 0.0 ! ! D96 D(7,20,21,23) 136.1355 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-291|Freq|RB3LYP|6-31G(d)|C9H12O2|ZW4415|12- Mar-2018|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 1G(d) Freq||Title Card Required||0,1|C,-0.777270337,0.7056467386,1.531 1850694|C,-1.1050205616,1.3663462427,0.3615199415|C,-1.1050413802,-1.3 664395582,0.3614640687|C,-0.7772852949,-0.7057885228,1.5311519105|C,0. 7139823062,0.6917153751,-0.8757009386|H,0.3825649932,1.3461788474,-1.6 702318843|C,0.7140474089,-0.691683897,-0.8756892209|H,0.3826505171,-1. 3462690391,-1.6701226965|H,-0.9678680907,-2.4453846037,0.3083217212|H, -0.9678482115,2.4452929635,0.3084272669|C,-2.1169769916,-0.7788494787, -0.6002165909|H,-1.9500448523,-1.1716970148,-1.6122021349|H,-3.1130180 793,-1.1399716558,-0.3092052897|C,-2.1170563021,0.7788111519,-0.600087 667|H,-1.9503443063,1.1718428731,-1.6120366974|H,-3.1130781498,1.13978 20384,-0.3088229204|H,-0.3069236724,-1.2454392439,2.3492442658|H,-0.30 68759698,1.2452465308,2.3492914745|O,1.7812014182,1.1441532723,-0.1034 367617|O,1.7813132802,-1.1439419053,-0.1033707489|C,2.5806479911,0.000 10509,0.1611863392|H,3.466693125,0.0001021451,-0.498285776|H,2.8834781 595,0.0001916504,1.2119912694||Version=EM64W-G09RevD.01|State=1-A|HF=- 500.4905865|RMSD=4.315e-009|RMSF=5.247e-006|ZeroPoint=0.1934437|Therma l=0.2029314|Dipole=-0.0641927,-0.0000956,-0.4246048|DipoleDeriv=-0.148 4872,0.2066147,0.1197281,-0.0337741,-0.0099139,0.0166191,0.1847635,0.0 259551,-0.0458137,0.1647095,-0.154086,0.0422245,-0.0080033,0.1160742,- 0.0164189,-0.0370861,0.0089316,0.0083302,0.1646511,0.1540592,0.0422469 ,0.0079631,0.1160718,0.0164472,-0.0370277,-0.0088895,0.008317,-0.14845 67,-0.2066065,0.1196992,0.0337907,-0.0098625,-0.016627,0.1847127,-0.02 59485,-0.0457621,0.724876,0.2554828,0.0122292,0.5372888,0.1342805,-0.0 47631,0.4120288,0.0973027,0.0754503,0.0033998,-0.0383794,-0.0190509,0. 0001835,0.061707,0.0384819,-0.0294679,0.0958367,-0.0342834,0.7250077,- 0.25539,0.0122613,-0.5371696,0.1342471,0.0475977,0.4121319,-0.097313,0 .0753826,0.0034028,0.038355,-0.0190585,-0.0002017,0.0617043,-0.0384786 ,-0.0294431,-0.0958214,-0.0342554,0.0273518,-0.0108039,-0.0272486,0.01 54891,-0.1377555,0.0016458,-0.0339917,0.0168261,0.0403558,0.0273535,0. 0108128,-0.0272555,-0.0154899,-0.1377482,-0.0016502,-0.0339948,-0.0168 412,0.040363,0.0992503,0.0061465,-0.0600878,0.0074687,-0.002668,0.0128 152,0.0217215,0.1018631,0.1862819,0.0312584,0.037605,0.0630327,0.00583 2,-0.0196109,-0.0601646,-0.0409042,-0.1072035,-0.1493918,-0.2007559,-0 .1147622,0.0061652,-0.0145594,0.0250334,0.0149238,0.0058003,-0.0051015 ,0.0199768,0.0992348,-0.0061396,-0.0600641,-0.0074757,-0.0026548,-0.01 28376,0.0217382,-0.1018876,0.1862845,0.0312641,-0.0375847,0.0629766,-0 .0057945,-0.0196314,0.060193,-0.0409361,0.1072159,-0.1493661,-0.200759 8,0.114747,0.0062034,0.0145253,0.0250465,-0.014937,0.0058525,0.0050848 ,0.0199542,0.0585437,0.051842,-0.1219014,0.0198231,0.0108252,0.0630579 ,-0.0564596,0.059177,-0.0454124,0.0585375,-0.0518448,-0.1219123,-0.019 8236,0.0108344,-0.0630476,-0.0564669,-0.0591659,-0.045412,-1.2423195,- 0.0278355,-0.0524445,-0.0317867,-0.5101221,0.0648325,-0.5801304,-0.105 1493,-0.1888511,-1.242491,0.0277394,-0.052456,0.0315955,-0.51015,-0.06 4814,-0.5802514,0.1051183,-0.1888226,1.3280829,0.0000409,-0.0006898,0. 0001376,0.6170336,0.0000006,0.2224852,0.0000161,0.493697,-0.3078606,-0 .0000101,0.0803049,-0.0000014,0.0166649,0.0000006,0.1993809,0.0000069, -0.0939916,-0.0557931,-0.0000027,-0.0049026,-0.0000176,0.0305944,-0.00 0009,-0.1144558,-0.0000129,-0.1330312|Polar=113.2187455,0.0012899,96.1 870045,-2.3593243,0.0003206,95.3563655|PG=C01 [X(C9H12O2)]|NImag=1||0. 23619399,0.04382963,0.65085631,0.21462077,0.00501625,0.64193910,-0.085 55836,0.04171142,-0.10380936,0.25276649,0.02738743,-0.17309741,0.13311 315,0.05418292,0.66700975,-0.08307206,0.07616143,-0.28551479,0.2162759 5,-0.13459554,0.48332718,0.00227967,0.01162819,-0.00314641,-0.00913703 ,0.00186432,0.01428451,0.25274240,-0.00807197,-0.03519966,-0.02557421, -0.00186562,-0.00522256,-0.00704909,-0.05418645,0.66699568,0.01283275, -0.06923887,0.02374218,0.01428337,0.00705067,-0.04424670,0.21626838,0. 13460101,0.48337478,-0.07148818,0.02174004,-0.03195890,0.00227910,0.00 807083,0.01283518,-0.08555674,-0.02738491,-0.08307745,0.23618327,-0.02 174547,-0.30418012,-0.02850888,-0.01162733,-0.03520358,0.06923945,-0.0 4170783,-0.17309002,-0.07616238,-0.04382584,0.65086403,-0.03195900,0.0 2850220,-0.10771499,-0.00314666,0.02557212,0.02374931,-0.10381311,-0.1 3311012,-0.28553214,0.21461336,-0.00501991,0.64194586,0.00091642,-0.03 091723,0.03083705,0.02841482,-0.00618603,-0.04701046,0.00856274,-0.004 49862,-0.02199865,0.00408466,0.02843953,0.00940141,0.30213029,-0.00529 419,0.04103888,-0.03300577,-0.03723722,-0.00984801,0.05565917,-0.03058 673,-0.00439585,0.05310020,-0.00913725,-0.04484959,-0.02467277,-0.0020 6389,0.69121724,0.00279305,0.02931891,-0.02898534,-0.02558048,0.004685 64,0.02453523,-0.00941565,0.00089869,0.01571149,0.00173528,-0.01835936 ,-0.01701265,0.24480229,-0.18435363,0.40648686,-0.00092498,0.00406058, -0.00387019,-0.00640744,-0.00158829,0.01181543,-0.00253838,0.00031716, 0.00625580,-0.00185510,-0.00579487,-0.00132387,-0.05239417,0.03765895, -0.07401352,0.07351595,0.00061629,-0.00153759,0.00144069,0.00308990,0. 00173039,-0.00424494,0.00106348,-0.00055305,-0.00165225,0.00033211,0.0 0168205,-0.00003397,0.04970292,-0.17051383,0.14403267,-0.05573655,0.17 005565,0.00087154,-0.00459934,0.00417470,0.00694774,0.00119176,-0.0124 6008,0.00178915,-0.00038483,-0.00521366,0.00160218,0.00510273,0.001281 15,-0.09048906,0.15369026,-0.19474376,0.08549332,-0.14730062,0.2057811 4,0.00408208,-0.02843462,0.00939740,0.00855830,0.00450002,-0.02199300, 0.02841008,0.00618942,-0.04699675,0.00091572,0.03091168,0.03083417,-0. 05807327,0.05250306,0.00298598,0.00321952,0.01009340,0.00294918,0.3021 2460,0.00913714,-0.04485298,0.02467234,0.03058954,-0.00439465,-0.05310 900,0.03723752,-0.00984414,-0.05565308,0.00529404,0.04103942,0.0330081 0,-0.05248224,-0.34537579,0.02239629,0.00875946,-0.00642477,-0.0100521 3,0.00206213,0.69125836,0.00173743,0.01835859,-0.01701332,-0.00941525, -0.00089951,0.01571226,-0.02557553,-0.00468652,0.02453024,0.00279233,- 0.02931778,-0.02898401,0.00299036,-0.02238492,-0.07979377,-0.00116449, 0.02095808,0.00786779,0.24478237,0.18437045,0.40645267,-0.00185485,0.0 0579463,-0.00132365,-0.00253860,-0.00031712,0.00625576,-0.00640910,0.0 0158766,0.01181436,-0.00092477,-0.00406019,-0.00387020,0.00322166,-0.0 0875588,-0.00116050,-0.00129387,0.00027598,0.00099023,-0.05239180,-0.0 3766792,-0.07400936,0.07351315,-0.00033210,0.00168245,0.00003372,-0.00 106366,-0.00055300,0.00165286,-0.00309057,0.00173073,0.00424495,-0.000 61630,-0.00153796,-0.00144088,-0.01009237,-0.00642388,-0.02095421,-0.0 0027606,-0.00014695,0.00082685,-0.04971199,-0.17056218,-0.14404875,0.0 5574641,0.17010154,0.00160220,-0.00510373,0.00128126,0.00178937,0.0003 8497,-0.00521486,0.00695018,-0.00119088,-0.01246085,0.00087140,0.00459 998,0.00417555,0.00294909,0.01005269,0.00786856,0.00099052,-0.00082693 ,-0.00075006,-0.09048130,-0.15370397,-0.19470758,0.08548316,0.14731556 ,0.20574437,0.00661865,-0.00191276,-0.00177635,-0.00002880,-0.00191904 ,-0.00102155,-0.04275253,0.03652074,-0.00852441,0.00292345,-0.00573287 ,-0.00021037,-0.00121221,0.00211329,0.00120098,0.00017630,-0.00026545, -0.00006549,-0.00128607,-0.00801837,0.00181590,0.00040186,0.00027690,- 0.00029705,0.04113141,0.00061773,0.00061425,-0.00325833,0.00021509,0.0 0045435,0.00011565,0.04045554,-0.32768819,-0.01797522,0.00223170,-0.01 153346,0.00224810,0.00036917,0.00017822,0.00025240,0.00003706,-0.00005 877,-0.00001547,0.00065222,-0.00175442,0.00016511,-0.00028690,0.000085 12,0.00059605,-0.04301579,0.34643282,-0.00475802,-0.00072820,-0.004380 07,-0.00069516,0.00072895,-0.00073664,-0.00866127,-0.01116023,-0.05126 623,0.00289221,-0.03094065,0.00324458,0.00064390,-0.00075620,-0.000409 42,-0.00022370,0.00015485,0.00011730,0.00071686,0.00443451,-0.00058276 ,-0.00014177,0.00004547,0.00001553,0.01066827,0.01820274,0.05135837,0. 00292361,0.00573235,-0.00020921,-0.04275409,-0.03652026,-0.00852798,-0 .00002889,0.00191909,-0.00102206,0.00661854,0.00191325,-0.00177620,-0. 00128766,0.00801971,0.00181711,0.00040196,-0.00027695,-0.00029721,-0.0 0121208,-0.00211378,0.00120112,0.00017629,0.00026542,-0.00006556,-0.00 030134,-0.00020404,0.00032093,0.04113326,-0.00223179,-0.01153429,-0.00 224908,-0.04045569,-0.32769172,0.01796419,-0.00021495,0.00045438,-0.00 011551,-0.00061762,0.00061380,0.00325862,-0.00065204,-0.00175509,-0.00 016559,0.00028687,0.00008518,-0.00059589,-0.00036921,0.00017827,-0.000 25247,-0.00003705,-0.00005873,0.00001546,0.00020403,0.00000571,-0.0001 2536,0.04301559,0.34643626,0.00289217,0.03094049,0.00324563,-0.0086636 3,0.01114800,-0.05126248,-0.00069511,-0.00072908,-0.00073641,-0.004758 18,0.00072839,-0.00438006,0.00071792,-0.00443580,-0.00058351,-0.000141 95,-0.00004538,0.00001559,0.00064386,0.00075654,-0.00040952,-0.0002237 0,-0.00015486,0.00011732,0.00032094,0.00012536,0.00004596,0.01067012,- 0.01819033,0.05135582,-0.00020986,-0.00117588,0.00372165,0.00275238,-0 .02183617,-0.00092990,-0.11802355,0.03431462,-0.06878429,-0.00350993,0 .00471190,-0.00415772,-0.00290126,0.00585551,0.00178482,0.00076439,-0. 00030596,-0.00052885,-0.01769451,-0.00552137,0.00220474,0.00073983,0.0 0023627,-0.00169647,-0.00076139,-0.00083005,-0.00065522,-0.00315835,-0 .00109312,-0.00282045,0.52281330,-0.00056531,-0.00458243,0.00483832,-0 .01099450,-0.01671134,-0.01068100,0.03145024,-0.10804976,0.01809359,-0 .00954354,0.01843081,-0.00192082,0.00012627,0.00050684,0.00074960,-0.0 0028215,-0.00010726,0.00041336,-0.00206792,0.00067982,-0.00075006,0.00 069654,-0.00008620,-0.00035753,0.02268158,-0.00828586,0.01932319,0.002 07536,0.00068716,-0.00162144,0.02519873,0.45861695,0.00256954,0.006999 30,-0.00386333,0.00361482,-0.02050467,0.00706992,-0.05890396,0.0262861 8,-0.12012014,-0.02254987,0.00355365,-0.02578354,0.00141823,-0.0032858 1,-0.00136635,-0.00036135,0.00021204,0.00030727,0.00319205,0.00333273, -0.00107860,0.00276530,0.00015553,0.00028923,0.00041149,-0.00178849,0. 00255654,-0.00390336,-0.00114509,-0.00139665,-0.02989770,0.03404448,0. 55360988,0.00015296,0.00023304,0.00018998,-0.00020432,-0.00074708,0.00 002733,0.00121133,-0.01016936,-0.02372370,-0.00142496,0.00304255,-0.00 283090,-0.00009349,-0.00040767,0.00037969,-0.00019447,-0.00005847,0.00 002330,-0.00014819,0.00011015,-0.00287565,-0.00042518,0.00040321,0.000 57415,0.00048522,-0.00000309,0.00103441,-0.00014927,-0.00010441,-0.000 02011,-0.05572080,0.01442794,0.04110193,0.06174358,-0.00007824,-0.0010 1747,0.00065034,0.00179162,-0.00324268,0.00050569,-0.00426882,0.006262 19,0.01046646,0.00234142,0.00076277,0.00183317,0.00010047,0.00007936,- 0.00039973,-0.00001818,-0.00009193,0.00000809,-0.00005085,-0.00011939, 0.00042666,-0.00036227,0.00011200,0.00005921,-0.00055368,0.00040248,-0 .00034842,-0.00061731,-0.00056867,-0.00088911,0.01487116,-0.08099645,- 0.08096040,-0.01702373,0.08832810,0.00028135,0.00109162,0.00049540,-0. 00066189,-0.00009488,0.00066494,0.00149684,-0.00788592,-0.01966318,-0. 00182675,0.00372942,-0.00233324,0.00062565,-0.00070422,-0.00009560,-0. 00002935,-0.00005208,0.00023143,0.00209518,-0.00027697,-0.00024743,-0. 00148366,-0.00008775,0.00092133,-0.00032845,0.00041509,0.00060936,0.00 028464,-0.00003247,-0.00021880,0.03920585,-0.08228923,-0.26258425,-0.0 4105500,0.08644488,0.28701606,0.00033303,-0.00226877,0.00104186,0.0005 8200,0.00047978,-0.00132321,-0.02253443,-0.00502364,-0.00124791,0.0008 8335,0.00360976,0.00232981,-0.00044318,0.00243541,0.00084590,0.0001189 9,-0.00010167,-0.00016798,-0.00106778,-0.00142031,-0.00075581,0.000543 20,0.00011695,-0.00031636,0.00034956,0.00047891,-0.00015619,-0.0001370 3,0.00007470,0.00011249,-0.25459515,-0.07673375,0.06702388,-0.00534299 ,-0.00125530,0.00321306,0.27805782,0.00031676,0.00097673,-0.00100307,0 .00113432,-0.00324455,0.00273869,0.01120390,0.00527957,-0.00170971,0.0 0052752,-0.00148314,-0.00096106,0.00058094,-0.00094742,-0.00044016,0.0 0012623,0.00005769,-0.00002247,0.00116240,0.00078208,0.00032318,-0.000 35443,-0.00006376,0.00026983,-0.00062706,0.00011168,-0.00025885,-0.001 50415,-0.00017613,-0.00044505,-0.07194667,-0.07003644,0.02115706,0.010 61556,0.00373843,-0.00310218,0.07665836,0.08330707,0.00014909,-0.00053 722,0.00100080,-0.00008135,-0.00042178,-0.00115542,-0.02252487,-0.0071 3223,0.00188676,-0.00075463,0.00229783,0.00115203,-0.00026643,0.000815 83,0.00012238,0.00008152,-0.00013021,0.00003550,-0.00033627,-0.0009748 6,-0.00030240,-0.00055180,0.00013752,0.00038846,0.00066204,0.00002861, 0.00056999,-0.00011814,-0.00001453,0.00012841,0.06361485,0.02153292,-0 .06804458,0.03000838,0.00930737,-0.00986534,-0.06894995,-0.02458935,0. 07195726,-0.00351408,-0.00471142,-0.00415964,-0.11803569,-0.03431361,- 0.06879037,0.00274996,0.02183201,-0.00092739,-0.00020938,0.00117466,0. 00372142,-0.01769516,0.00552148,0.00220531,0.00074089,-0.00023640,-0.0 0169586,-0.00289999,-0.00585612,0.00178480,0.00076457,0.00030602,-0.00 052865,-0.00315719,0.00109278,-0.00281986,-0.00076010,0.00083050,-0.00 065481,-0.07263197,0.00428417,-0.00173848,-0.00086811,0.00514254,0.000 41791,0.00158493,-0.02675460,-0.00042752,0.52280094,0.00954491,0.01843 139,0.00192195,-0.03144781,-0.10804610,-0.01808792,0.01099227,-0.01671 274,0.01068038,0.00056580,-0.00458201,-0.00483835,0.00206750,0.0006787 9,0.00074956,-0.00069684,-0.00008598,0.00035754,-0.00012569,0.00050726 ,-0.00074986,0.00028201,-0.00010724,-0.00041317,-0.00207566,0.00068684 ,0.00162160,-0.02268255,-0.00828453,-0.01932217,-0.00427226,-0.1611704 7,-0.00285295,-0.00042518,-0.01170241,0.00238551,0.00191417,-0.0157242 6,-0.00182922,-0.02519061,0.45862008,-0.02255269,-0.00354991,-0.025784 23,-0.05890720,-0.02628343,-0.12010965,0.00361435,0.02050818,0.0070750 7,0.00256946,-0.00700045,-0.00386483,0.00319540,-0.00333325,-0.0010771 8,0.00276386,-0.00015553,0.00028925,0.00141812,0.00328684,-0.00136712, -0.00036135,-0.00021204,0.00030749,-0.00390495,0.00114582,-0.00139736, 0.00041008,0.00178741,0.00255459,-0.00174187,0.00283666,-0.08130140,-0 .00179198,-0.02670027,0.00277540,0.00007688,0.00805457,-0.00011653,-0. 02989570,-0.03406020,0.55362770,-0.00142517,-0.00304355,-0.00283117,0. 00120682,0.01017456,-0.02372501,-0.00020472,0.00074767,0.00002736,0.00 015291,-0.00023287,0.00019021,-0.00014669,-0.00010993,-0.00287450,-0.0 0042517,-0.00040299,0.00057469,-0.00009330,0.00040791,0.00037935,-0.00 019442,0.00005846,0.00002338,-0.00014930,0.00010449,-0.00002027,0.0004 8543,0.00000308,0.00103456,-0.00086723,0.00042778,-0.00179420,0.001388 50,-0.00028961,-0.00027016,0.00026513,-0.00062529,-0.00033051,-0.05570 553,-0.01441894,0.04105552,0.06172337,-0.00234175,0.00076284,-0.001832 95,0.00426534,0.00626308,-0.01046691,-0.00179191,-0.00324502,-0.000507 03,0.00007800,-0.00101706,-0.00065056,0.00005061,-0.00011997,-0.000426 20,0.00036264,0.00011211,-0.00005946,-0.00010057,0.00007928,0.00039954 ,0.00001804,-0.00009185,-0.00000799,0.00061769,-0.00056886,0.00088954, 0.00055386,0.00040275,0.00034811,-0.00513361,-0.01170684,0.02669946,0. 00028993,0.00146275,0.00020657,0.00017715,-0.00399602,0.00060019,-0.01 486103,-0.08102649,0.08100073,0.01701106,0.08836156,-0.00182807,-0.003 72797,-0.00233329,0.00149555,0.00788855,-0.01965937,-0.00066172,0.0000 9379,0.00066529,0.00028119,-0.00109227,0.00049476,0.00209470,0.0002766 8,-0.00024749,-0.00148295,0.00008791,0.00092082,0.00062558,0.00070432, -0.00009532,-0.00002939,0.00005197,0.00023129,0.00028474,0.00003227,-0 .00021857,-0.00032811,-0.00041510,0.00060936,0.00041774,-0.00238824,0. 00278016,-0.00027001,-0.00020665,0.00234607,-0.00069156,-0.00002863,0. 00046917,0.03915782,0.08232739,-0.26257587,-0.04100392,-0.08648661,0.2 8700663,0.00088437,-0.00361012,0.00232983,-0.02253866,0.00502149,-0.00 124389,0.00058171,-0.00047905,-0.00132331,0.00033307,0.00226920,0.0010 4218,-0.00106791,0.00142042,-0.00075611,0.00054311,-0.00011699,-0.0003 1615,-0.00044294,-0.00243559,0.00084587,0.00011901,0.00010171,-0.00016 799,-0.00013724,-0.00007461,0.00011242,0.00034917,-0.00047882,-0.00015 625,0.00158181,-0.00191201,0.00007664,0.00026564,-0.00017714,-0.000691 67,0.00274180,-0.00084778,-0.00040244,-0.25458506,0.07669983,0.0670755 2,-0.00533555,0.00125202,0.00321159,0.27804716,-0.00052711,-0.00148233 ,0.00096110,-0.01120236,0.00527758,0.00171168,-0.00113332,-0.00324206, -0.00273827,-0.00031695,0.00097640,0.00100331,-0.00116232,0.00078235,- 0.00032309,0.00035457,-0.00006384,-0.00026981,-0.00058087,-0.00094767, 0.00044021,-0.00012633,0.00005770,0.00002244,0.00150362,-0.00017599,0. 00044473,0.00062714,0.00011135,0.00025863,0.02675402,-0.01572091,-0.00 806558,0.00062617,-0.00399816,0.00002826,0.00084775,0.00125319,0.00012 081,0.07191282,-0.07001450,-0.02116271,-0.01062126,0.00373850,0.003106 53,-0.07662156,0.08328319,-0.00075562,-0.00229679,0.00115187,-0.022522 30,0.00712895,0.00189191,-0.00008114,0.00042114,-0.00115518,0.00014897 ,0.00053618,0.00100049,-0.00033661,0.00097469,-0.00030266,-0.00055182, -0.00013737,0.00038842,-0.00026626,-0.00081566,0.00012225,0.00008153,0 .00013018,0.00003545,-0.00011774,0.00001450,0.00012838,0.00066193,-0.0 0002863,0.00056970,-0.00042346,0.00182530,-0.00011732,-0.00033041,-0.0 0060125,0.00046972,-0.00040226,-0.00012146,0.00187942,0.06366481,-0.02 153938,-0.06807767,0.03000642,-0.00930239,-0.00987176,-0.06900387,0.02 460043,0.07199232,0.00137235,-0.00455363,0.00000182,0.00562165,0.00050 787,-0.00262942,0.00057385,0.00399189,-0.00776396,-0.08993599,0.068172 41,-0.10117871,-0.00089561,0.00235479,0.00088373,0.00025845,-0.0001099 3,-0.00020040,-0.00166370,-0.00261738,0.00165636,0.00020935,0.00006196 ,-0.00034449,-0.00356885,-0.00113516,0.00246991,0.00032222,-0.00014532 ,-0.00012070,0.00476917,0.00102004,-0.00483505,-0.00075680,0.00048332, -0.00118915,0.00059131,-0.00049912,0.00096956,-0.00082595,-0.00072264, 0.00035825,0.00001457,0.00011541,0.00011269,-0.00012980,0.00001155,-0. 00009476,0.08619409,0.01430804,-0.01138005,0.02619912,-0.00066182,-0.0 0562861,-0.00225612,-0.00946409,0.01075536,-0.01274145,0.06355309,-0.1 2678050,0.10199431,0.00059157,-0.00014580,-0.00033336,-0.00001138,-0.0 0001000,-0.00002454,0.00055049,0.00023131,0.00031235,-0.00017281,-0.00 001377,0.00006758,-0.00073205,0.00085891,0.00072515,0.00003662,-0.0006 4514,0.00175399,0.00083261,-0.00088486,-0.00328240,-0.00065011,0.00029 910,-0.00080072,0.00012292,-0.00008392,0.00018634,-0.00021748,-0.00027 109,-0.00036043,0.00004016,0.00012104,0.00012089,0.00000417,0.00005760 ,0.00002031,-0.06733301,0.13229541,0.00106885,-0.00019904,0.00356387,- 0.00294579,-0.00075183,0.00308398,-0.01504697,0.01493480,-0.01417297,- 0.09776945,0.10022600,-0.21215929,0.00051114,-0.00175627,-0.00052690,- 0.00021174,0.00007735,0.00018907,-0.00013598,0.00164187,-0.00141028,-0 .00005682,0.00001883,0.00014410,0.00193271,0.00014567,0.00011784,-0.00 014869,-0.00010370,0.00017758,0.00005431,-0.00376652,-0.00117196,-0.00 091702,0.00030572,-0.00049700,-0.00032560,0.00011946,-0.00033564,0.000 66296,-0.00036348,0.00004514,0.00004042,0.00001378,-0.00005710,0.00004 260,0.00010486,0.00004442,0.11059154,-0.11070370,0.22185139,-0.0899425 5,-0.06817242,-0.10118842,0.00057454,-0.00399129,-0.00776421,0.0056216 7,-0.00050812,-0.00262918,0.00137205,0.00455399,0.00000173,-0.00166434 ,0.00261784,0.00165664,0.00020945,-0.00006196,-0.00034447,-0.00089558, -0.00235530,0.00088403,0.00025847,0.00010998,-0.00020047,0.00032225,0. 00014530,-0.00012078,-0.00356872,0.00113506,0.00247005,-0.00082627,0.0 0072269,0.00035811,0.00001458,-0.00011540,0.00011260,-0.00012974,-0.00 001155,-0.00009487,0.00476800,-0.00101997,-0.00483511,-0.00075668,-0.0 0048317,-0.00118887,0.00059135,0.00049903,0.00096941,-0.00221193,-0.00 035389,0.00181007,0.08620176,-0.06355243,-0.12676745,-0.10198640,0.009 46507,0.01075546,0.01274205,0.00066161,-0.00562853,0.00225579,-0.01430 904,-0.01137909,-0.02619946,-0.00055038,0.00023129,-0.00031216,0.00017 279,-0.00001376,-0.00006756,-0.00059162,-0.00014589,0.00033324,0.00001 137,-0.00000999,0.00002455,-0.00003651,-0.00064506,-0.00175403,0.00073 203,0.00085890,-0.00072526,0.00021754,-0.00027116,0.00036043,-0.000040 16,0.00012104,-0.00012088,-0.00000416,0.00005762,-0.00002029,-0.000832 55,-0.00088506,0.00328271,0.00065030,0.00029908,0.00080075,-0.00012303 ,-0.00008397,-0.00018640,0.00035391,0.00126504,0.00028538,0.06733223,0 .13228156,-0.09777829,-0.10021819,-0.21216479,-0.01504769,-0.01493341, -0.01417178,-0.00294585,0.00075161,0.00308402,0.00106827,0.00019811,0. 00356251,-0.00013579,-0.00164224,-0.00141050,-0.00005680,-0.00001882,0 .00014409,0.00051100,0.00175657,-0.00052706,-0.00021173,-0.00007737,0. 00018910,-0.00014872,0.00010366,0.00017754,0.00193280,-0.00014570,0.00 011774,0.00066305,0.00036347,0.00004533,0.00004043,-0.00001374,-0.0000 5708,0.00004260,-0.00010487,0.00004446,0.00005467,0.00376663,-0.001172 25,-0.00091720,-0.00030583,-0.00049702,-0.00032549,-0.00011939,-0.0003 3535,0.00181010,-0.00028540,-0.00018947,0.11060108,0.11069566,0.221857 12,-0.00239933,0.00707211,-0.00802714,-0.01333238,-0.00411663,0.003440 25,-0.00006728,0.00068227,0.00288162,0.00109590,-0.00505973,0.00112813 ,-0.14305380,-0.07061529,-0.09225076,-0.01645490,-0.00602126,-0.007151 13,-0.03175869,-0.02213640,-0.03137438,0.00468656,-0.00066857,-0.00101 160,-0.00003794,-0.00032867,-0.00000748,0.00067766,0.00052123,-0.00053 079,0.00053677,0.00080637,-0.00024612,0.00017783,-0.00019224,-0.000084 09,-0.00002536,-0.00020097,0.00028285,-0.00241800,0.00161677,0.0020471 6,0.00009671,-0.00020914,-0.00042236,-0.00185612,-0.00094200,-0.001031 65,0.00000202,-0.00045272,0.00019193,0.00020650,-0.00007602,0.00044030 ,0.34118795,0.00091352,-0.00240427,0.00252910,0.00431813,0.00165897,-0 .00284660,0.00205202,0.00010766,-0.00460916,0.00202020,0.00351219,0.00 148740,-0.03274639,-0.10782379,-0.01900776,0.01609870,0.01138781,0.005 35691,-0.02264434,-0.04234532,-0.01387858,0.00008861,-0.00395641,0.002 66863,-0.00014549,0.00031088,0.00006760,-0.00141441,0.00084504,0.00060 877,-0.00054313,-0.00021682,0.00038903,0.00004699,0.00000949,0.0001160 6,-0.00038614,0.00019231,-0.00014287,0.00049972,-0.00037411,0.00073326 ,0.00017797,0.00025284,-0.00090165,0.00009791,0.00019425,-0.00046039,- 0.00019090,0.00004396,0.00005869,-0.00046429,0.00011762,0.00066632,-0. 01808111,0.35297761,0.00221820,-0.00523908,0.00095097,0.00282486,0.000 67376,-0.00268754,0.00367488,0.00140772,-0.00329677,-0.00158637,0.0013 4965,0.00659745,-0.07780569,-0.04001186,-0.09768792,-0.01841437,-0.010 85990,-0.00795552,-0.03774670,-0.02937032,-0.01131341,-0.00029911,-0.0 0047087,0.00149356,-0.00022429,0.00004721,-0.00004379,-0.00056020,0.00 057552,0.00000363,-0.00050714,-0.00037599,0.00015974,0.00005112,-0.000 03759,0.00001342,-0.00035694,0.00013293,0.00007714,0.00028800,-0.00004 535,0.00063003,0.00027925,-0.00001255,-0.00029364,-0.00035471,-0.00012 658,-0.00015655,-0.00035310,-0.00018489,0.00028814,-0.00023093,0.00069 637,0.00125073,0.15348144,0.04179371,0.16469861,0.00109813,0.00505745, 0.00112960,-0.00006523,-0.00068294,0.00287882,-0.01332572,0.00411457,0 .00343770,-0.00239917,-0.00707081,-0.00802631,-0.03176825,0.02214053,- 0.03138089,0.00468774,0.00067017,-0.00101128,-0.14305351,0.07059898,-0 .09225011,-0.01645319,0.00601872,-0.00714936,0.00067675,-0.00052151,-0 .00053025,-0.00003810,0.00032876,-0.00000741,-0.00241790,-0.00161738,0 .00204584,0.00009648,0.00020929,-0.00042243,-0.00185589,0.00094212,-0. 00103154,0.00053649,-0.00080629,-0.00024634,0.00017761,0.00019238,-0.0 0008412,-0.00002534,0.00020090,0.00028284,0.00020629,0.00007593,0.0004 4043,0.00000193,0.00045274,0.00019204,0.02273569,-0.00974603,0.0083275 1,0.34122554,-0.00202028,0.00351274,-0.00148676,-0.00205189,0.00010742 ,0.00461002,-0.00431875,0.00165908,0.00284531,-0.00091364,-0.00240492, -0.00252974,0.02264354,-0.04234369,0.01387822,-0.00008758,-0.00395682, -0.00266803,0.03273186,-0.10780650,0.01899630,-0.01610258,0.01138764,- 0.00535984,0.00141426,0.00084469,-0.00060855,0.00014540,0.00031103,-0. 00006756,-0.00050032,-0.00037455,-0.00073343,-0.00017834,0.00025275,0. 00090194,-0.00009833,0.00019442,0.00046028,0.00054324,-0.00021691,-0.0 0038913,-0.00004701,0.00000960,-0.00011613,0.00038618,0.00019241,0.000 14287,0.00046419,0.00011770,-0.00066612,0.00019097,0.00004402,-0.00005 870,0.00975648,-0.06064941,0.01563492,0.01816104,0.35304947,-0.0015864 7,-0.00135056,0.00659859,0.00367564,-0.00140750,-0.00329821,0.00282407 ,-0.00067416,-0.00268849,0.00221870,0.00524020,0.00095116,-0.03775524, 0.02937099,-0.01131463,-0.00029826,0.00047099,0.00149278,-0.07781072,0 .04000278,-0.09768610,-0.01841131,0.01085674,-0.00795550,-0.00056028,- 0.00057548,0.00000366,-0.00022442,-0.00004717,-0.00004377,0.00028810,0 .00004527,0.00063062,0.00027946,0.00001259,-0.00029394,-0.00035481,0.0 0012655,-0.00015685,-0.00050731,0.00037604,0.00015995,0.00005116,0.000 03763,0.00001333,-0.00035686,-0.00013295,0.00007726,-0.00023100,-0.000 69649,0.00125063,-0.00035319,0.00018502,0.00028827,0.00832847,-0.01562 956,0.00625320,0.15349908,-0.04177006,0.16469565,0.00014732,0.00218835 ,-0.00120426,-0.00249878,0.00032675,0.00132308,-0.00249828,-0.00032685 ,0.00132267,0.00014722,-0.00218846,-0.00120407,-0.03603454,0.01760319, -0.02520734,-0.00083822,-0.00187521,0.00162718,-0.03603055,-0.01760860 ,-0.02520286,-0.00083813,0.00187531,0.00162641,0.00028387,-0.00000084, -0.00005625,0.00028390,0.00000091,-0.00005628,-0.00040062,-0.00014186, -0.00064041,-0.00025766,0.00005673,0.00031536,0.00034998,0.00001305,0. 00016229,-0.00040067,0.00014193,-0.00064017,-0.00025745,-0.00005677,0. 00031532,0.00035000,-0.00001300,0.00016221,-0.00008010,0.00009910,0.00 004874,-0.00008011,-0.00009907,0.00004877,-0.13048310,0.03521754,-0.01 974117,-0.13052285,-0.03528156,-0.01975344,0.59728649,0.00017518,0.000 00371,-0.00363352,-0.00316986,-0.00045261,0.00028273,0.00316846,-0.000 45283,-0.00028161,-0.00017584,0.00000306,0.00363306,0.04498438,0.00780 476,0.03298982,-0.00606278,-0.00212372,-0.00112983,-0.04498573,0.00779 302,-0.03299371,0.00606174,-0.00212255,0.00112971,-0.00042916,-0.00035 895,0.00011788,0.00042951,-0.00035919,-0.00011803,0.00033187,0.0004449 4,-0.00073021,0.00002736,-0.00013875,0.00009361,0.00053473,-0.00030203 ,0.00037994,-0.00033180,0.00044466,0.00073036,-0.00002725,-0.00013880, -0.00009344,-0.00053472,-0.00030195,-0.00037989,-0.00027359,-0.0002171 6,0.00035019,0.00027361,-0.00021717,-0.00035031,0.05249808,-0.14109988 ,0.00267811,-0.05256099,-0.14118109,-0.00269486,0.00007192,0.36736597, 0.00050127,-0.00017449,-0.00001812,0.00106963,0.00025790,-0.00004501,0 .00106937,-0.00025763,-0.00004507,0.00050116,0.00017474,-0.00001797,-0 .02939605,0.01401398,-0.01938201,-0.00493404,-0.00201457,-0.00234644,- 0.02939198,-0.01402024,-0.01938152,-0.00493413,0.00201458,-0.00234704, -0.00014573,-0.00006210,0.00009895,-0.00014592,0.00006223,0.00009908,0 .00014115,0.00007260,-0.00060469,0.00009903,0.00012711,0.00027899,0.00 037041,-0.00013105,0.00025171,0.00014111,-0.00007248,-0.00060472,0.000 09903,-0.00012718,0.00027882,0.00037045,0.00013106,0.00025161,0.000139 03,0.00040099,-0.00029471,0.00013906,-0.00040104,-0.00029483,-0.014048 01,-0.00257942,-0.07451901,-0.01406036,0.00256508,-0.07452140,0.032665 63,0.00003938,0.66363350,0.00022346,-0.00022860,0.00018019,0.00019701, -0.00032284,-0.00091448,0.00019699,0.00032277,-0.00091423,0.00022354,0 .00022855,0.00018015,0.00115118,0.00091057,0.00132620,-0.00036638,0.00 009830,0.00008727,0.00115188,-0.00091044,0.00132595,-0.00036636,-0.000 09827,0.00008725,0.00002596,-0.00001344,-0.00000950,0.00002602,0.00001 342,-0.00000952,-0.00020054,-0.00006158,0.00028319,0.00001791,-0.00000 977,-0.00004223,-0.00022583,0.00007643,-0.00007310,-0.00020057,0.00006 155,0.00028330,0.00001792,0.00000980,-0.00004223,-0.00022585,-0.000076 44,-0.00007311,-0.00001854,-0.00003596,0.00003225,-0.00001853,0.000035 97,0.00003226,-0.01965291,0.01777958,0.00834573,-0.01965621,-0.0177845 8,0.00834826,-0.18948055,0.00000099,0.10761410,0.21837507,-0.00012618, 0.00011187,0.00081757,0.00092414,0.00011676,0.00007960,-0.00092401,0.0 0011669,-0.00007971,0.00012630,0.00011193,-0.00081756,-0.00485169,-0.0 0239820,-0.00711613,0.00086726,-0.00018508,-0.00060295,0.00485123,-0.0 0239784,0.00711759,-0.00086704,-0.00018507,0.00060284,0.00011141,0.000 05236,-0.00004669,-0.00011149,0.00005241,0.00004674,-0.00017314,-0.000 12093,0.00019749,-0.00002182,0.00002390,-0.00001844,-0.00015140,0.0000 7989,-0.00009273,0.00017313,-0.00012088,-0.00019757,0.00002178,0.00002 390,0.00001840,0.00015142,0.00007987,0.00009271,0.00004193,0.00002462, -0.00000652,-0.00004193,0.00002462,0.00000653,0.03571130,-0.00945234,- 0.00570584,-0.03571988,-0.00945646,0.00570748,0.00000369,-0.04502997,- 0.00000238,0.00000409,0.06204973,0.00008135,0.00055715,-0.00045049,-0. 00054556,0.00015488,0.00061943,-0.00054543,-0.00015491,0.00061944,0.00 008127,-0.00055722,-0.00045036,0.00229510,0.00092205,-0.00029146,-0.00 004424,0.00007914,0.00030569,0.00229449,-0.00092143,-0.00029242,-0.000 04407,-0.00007909,0.00030556,0.00004744,0.00003956,-0.00000873,0.00004 746,-0.00003957,-0.00000876,0.00004575,0.00002004,-0.00009399,-0.00002 118,0.00000668,0.00004332,0.00004958,-0.00001624,0.00002769,0.00004571 ,-0.00002001,-0.00009393,-0.00002115,-0.00000669,0.00004331,0.00004955 ,0.00001622,0.00002766,-0.00002497,-0.00005982,0.00002026,-0.00002498, 0.00005982,0.00002029,-0.00930049,-0.00144574,0.01355674,-0.00929751,0 .00144701,0.01355935,0.11292903,-0.00000230,-0.16202447,-0.12250548,0. 00000081,0.15299036,0.00009130,-0.00001879,0.00005455,0.00014629,0.000 02531,-0.00019075,0.00014626,-0.00002530,-0.00019073,0.00009145,0.0000 1876,0.00005456,0.00024978,0.00305330,-0.00177722,-0.00094369,-0.00037 277,-0.00068789,0.00024978,-0.00305306,-0.00177718,-0.00094367,0.00037 258,-0.00068779,-0.00000242,0.00001412,-0.00000320,-0.00000241,-0.0000 1413,-0.00000322,-0.00003830,0.00000229,0.00000947,0.00003225,0.000016 00,0.00003639,-0.00004370,0.00001403,0.00001286,-0.00003832,-0.0000023 1,0.00000948,0.00003225,-0.00001599,0.00003638,-0.00004370,-0.00001403 ,0.00001287,-0.00004805,-0.00012939,0.00013010,-0.00004809,0.00012943, 0.00013017,-0.00986378,0.00705134,-0.02131027,-0.00986129,-0.00705228, -0.02130963,-0.06814717,-0.00000612,-0.04786423,0.00880534,0.00000092, 0.02440834,0.08017989,0.00004019,0.00004487,0.00034532,0.00009026,-0.0 0003693,-0.00012608,-0.00009014,-0.00003692,0.00012589,-0.00004012,0.0 0004498,-0.00034521,-0.00345368,-0.00557683,0.00223958,0.00145240,0.00 076245,0.00084543,0.00345551,-0.00557727,-0.00223916,-0.00145248,0.000 76235,-0.00084545,0.00002039,0.00003123,-0.00002902,-0.00002040,0.0000 3123,0.00002903,0.00000743,-0.00004426,-0.00003836,0.00000652,0.000021 54,0.00005280,-0.00000712,0.00002698,0.00001766,-0.00000746,-0.0000442 5,0.00003837,-0.00000653,0.00002157,-0.00005278,0.00000709,0.00002698, -0.00001766,0.00000140,-0.00000914,0.00003458,-0.00000142,-0.00000910, -0.00003457,0.02043613,-0.00328827,0.02745090,-0.02043774,-0.00329262, -0.02745348,-0.00000623,-0.04936347,-0.00001706,-0.00000008,0.00647824 ,-0.00000033,0.00000607,0.05902664,0.00007066,0.00001742,0.00007839,0. 00004540,-0.00008674,-0.00009162,0.00004527,0.00008672,-0.00009148,0.0 0007064,-0.00001744,0.00007823,0.00271171,0.00146622,0.00050664,-0.000 27782,-0.00004117,-0.00007247,0.00271275,-0.00146570,0.00050739,-0.000 27780,0.00004105,-0.00007229,-0.00001913,-0.00000273,-0.00000043,-0.00 001912,0.00000273,-0.00000043,0.00000106,-0.00000795,0.00007811,0.0000 2674,0.00000319,-0.00000959,-0.00005790,0.00001189,-0.00001441,0.00000 105,0.00000794,0.00007812,0.00002674,-0.00000318,-0.00000959,-0.000057 90,-0.00001189,-0.00001440,-0.00002728,-0.00005170,0.00003891,-0.00002 729,0.00005171,0.00003893,-0.00673614,0.00502623,0.00198080,-0.0067359 6,-0.00502789,0.00198444,-0.05884044,-0.00001708,-0.30844565,-0.003542 21,-0.00000122,-0.01842450,0.07090697,0.00001959,0.32187687||0.0000001 1,0.00000038,0.00000113,0.00000123,-0.00000031,-0.00000048,-0.00000053 ,-0.00000023,0.00000051,0.00000323,0.00000009,-0.00000012,0.00000482,- 0.00000297,0.00000595,0.00000108,-0.00000162,-0.00000298,-0.00000676,- 0.00000357,-0.00000749,-0.00000310,-0.00000091,0.00000057,0.00000031,- 0.00000020,0.00000036,-0.00000005,-0.00000005,0.00000091,-0.00000044,0 .00000022,0.00000071,-0.00000070,0.00000011,0.00000111,-0.00000031,-0. 00000007,0.00000125,-0.00000080,-0.00000035,0.00000146,-0.00000050,0.0 0000068,0.00000089,-0.00000003,-0.00000002,0.00000198,0.00000137,-0.00 000009,0.00000009,0.00000134,-0.00000010,-0.00000005,-0.00001195,0.000 01759,-0.00000008,0.00001256,0.00001854,-0.00000079,-0.00000107,-0.000 02578,-0.00000170,-0.00000081,-0.00000461,-0.00000194,0.00000101,0.000 00327,-0.00000130|||@ A SLIP OF THE FOOT YOU MAY SOON RECOVER, BUT A SLIP OF THE TONGUE YOU MAY NEVER GET OVER. -- BEN FRANKLIN Job cpu time: 0 days 0 hours 9 minutes 53.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 12 13:28:08 2018.