Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1440. 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 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\smw415\Desktop\TS(Computational Labs)\Exercise 2\New f older (2)\vxnxxv\EXO_TS_OPT_B3LYP.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcall,ts,noeigen) freq b3lyp/6-31g(d,p) geom=connectivity int egral=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=101,11=2,16=1,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=4/3(3); 2/9=110/2; 7/8=1,9=1,25=1,44=-1/16; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4/5=5,16=3,69=1/1; 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=1/2; 7/10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=4/3(-8); 2/9=110/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 7/8=1,9=1,25=1,44=-1/16; 99//99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O -1.69708 -1.16507 -0.19918 O -1.69735 1.16498 -0.1983 C -2.36129 -0.00031 0.35902 H -3.40319 -0.00029 0.01195 H -2.21847 -0.00073 1.44725 C 0.70294 0.7699 1.43474 H -0.2884 1.15956 1.74196 H 1.42181 1.14142 2.19474 C 0.70308 -0.77107 1.43413 H -0.28838 -1.16114 1.74044 H 1.42154 -1.14308 2.19426 C -0.62815 -0.70006 -0.9966 H -0.36772 -1.41593 -1.75282 C -0.62815 0.70079 -0.99597 H -0.36823 1.41718 -1.75194 C 1.09452 -1.35481 0.1006 H 0.93516 -2.4286 0.00716 C 1.09362 1.35478 0.10145 H 0.93404 2.42865 0.00903 C 2.02364 -0.70263 -0.70268 H 2.61847 -1.24733 -1.42896 C 2.02327 0.7037 -0.70221 H 2.61783 1.24922 -1.42807 Add virtual bond connecting atoms H7 and H5 Dist= 4.29D+00. Add virtual bond connecting atoms H10 and H5 Dist= 4.29D+00. Add virtual bond connecting atoms C16 and C12 Dist= 4.05D+00. Add virtual bond connecting atoms C18 and C14 Dist= 4.05D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.4524 calculate D2E/DX2 analytically ! ! R2 R(1,12) 1.4124 calculate D2E/DX2 analytically ! ! R3 R(2,3) 1.4524 calculate D2E/DX2 analytically ! ! R4 R(2,14) 1.4124 calculate D2E/DX2 analytically ! ! R5 R(3,4) 1.0982 calculate D2E/DX2 analytically ! ! R6 R(3,5) 1.0976 calculate D2E/DX2 analytically ! ! R7 R(5,7) 2.2712 calculate D2E/DX2 analytically ! ! R8 R(5,10) 2.2711 calculate D2E/DX2 analytically ! ! R9 R(6,7) 1.1086 calculate D2E/DX2 analytically ! ! R10 R(6,8) 1.1101 calculate D2E/DX2 analytically ! ! R11 R(6,9) 1.541 calculate D2E/DX2 analytically ! ! R12 R(6,18) 1.5074 calculate D2E/DX2 analytically ! ! R13 R(9,10) 1.1086 calculate D2E/DX2 analytically ! ! R14 R(9,11) 1.1101 calculate D2E/DX2 analytically ! ! R15 R(9,16) 1.5074 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.0734 calculate D2E/DX2 analytically ! ! R17 R(12,14) 1.4008 calculate D2E/DX2 analytically ! ! R18 R(12,16) 2.1448 calculate D2E/DX2 analytically ! ! R19 R(14,15) 1.0734 calculate D2E/DX2 analytically ! ! R20 R(14,18) 2.144 calculate D2E/DX2 analytically ! ! R21 R(16,17) 1.0896 calculate D2E/DX2 analytically ! ! R22 R(16,20) 1.3906 calculate D2E/DX2 analytically ! ! R23 R(18,19) 1.0896 calculate D2E/DX2 analytically ! ! R24 R(18,22) 1.3907 calculate D2E/DX2 analytically ! ! R25 R(20,21) 1.0854 calculate D2E/DX2 analytically ! ! R26 R(20,22) 1.4063 calculate D2E/DX2 analytically ! ! R27 R(22,23) 1.0853 calculate D2E/DX2 analytically ! ! A1 A(3,1,12) 107.4018 calculate D2E/DX2 analytically ! ! A2 A(3,2,14) 107.4025 calculate D2E/DX2 analytically ! ! A3 A(1,3,2) 106.6732 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 108.2061 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 108.7387 calculate D2E/DX2 analytically ! ! A6 A(2,3,4) 108.2058 calculate D2E/DX2 analytically ! ! A7 A(2,3,5) 108.7412 calculate D2E/DX2 analytically ! ! A8 A(4,3,5) 115.8996 calculate D2E/DX2 analytically ! ! A9 A(3,5,7) 103.8299 calculate D2E/DX2 analytically ! ! A10 A(3,5,10) 103.8143 calculate D2E/DX2 analytically ! ! A11 A(7,5,10) 61.4491 calculate D2E/DX2 analytically ! ! A12 A(7,6,8) 105.7662 calculate D2E/DX2 analytically ! ! A13 A(7,6,9) 110.59 calculate D2E/DX2 analytically ! ! A14 A(7,6,18) 109.9069 calculate D2E/DX2 analytically ! ! A15 A(8,6,9) 109.565 calculate D2E/DX2 analytically ! ! A16 A(8,6,18) 107.9292 calculate D2E/DX2 analytically ! ! A17 A(9,6,18) 112.8064 calculate D2E/DX2 analytically ! ! A18 A(5,7,6) 122.9839 calculate D2E/DX2 analytically ! ! A19 A(6,9,10) 110.5896 calculate D2E/DX2 analytically ! ! A20 A(6,9,11) 109.5661 calculate D2E/DX2 analytically ! ! A21 A(6,9,16) 112.8069 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 105.7652 calculate D2E/DX2 analytically ! ! A23 A(10,9,16) 109.9025 calculate D2E/DX2 analytically ! ! A24 A(11,9,16) 107.9333 calculate D2E/DX2 analytically ! ! A25 A(5,10,9) 122.9978 calculate D2E/DX2 analytically ! ! A26 A(1,12,13) 111.212 calculate D2E/DX2 analytically ! ! A27 A(1,12,14) 109.2075 calculate D2E/DX2 analytically ! ! A28 A(1,12,16) 102.6235 calculate D2E/DX2 analytically ! ! A29 A(13,12,14) 131.8549 calculate D2E/DX2 analytically ! ! A30 A(13,12,16) 87.8187 calculate D2E/DX2 analytically ! ! A31 A(14,12,16) 107.7607 calculate D2E/DX2 analytically ! ! A32 A(2,14,12) 109.2025 calculate D2E/DX2 analytically ! ! A33 A(2,14,15) 111.2042 calculate D2E/DX2 analytically ! ! A34 A(2,14,18) 102.627 calculate D2E/DX2 analytically ! ! A35 A(12,14,15) 131.8404 calculate D2E/DX2 analytically ! ! A36 A(12,14,18) 107.7746 calculate D2E/DX2 analytically ! ! A37 A(15,14,18) 87.8477 calculate D2E/DX2 analytically ! ! A38 A(9,16,12) 97.225 calculate D2E/DX2 analytically ! ! A39 A(9,16,17) 114.8052 calculate D2E/DX2 analytically ! ! A40 A(9,16,20) 120.1916 calculate D2E/DX2 analytically ! ! A41 A(12,16,17) 98.0193 calculate D2E/DX2 analytically ! ! A42 A(12,16,20) 95.6221 calculate D2E/DX2 analytically ! ! A43 A(17,16,20) 120.6883 calculate D2E/DX2 analytically ! ! A44 A(6,18,14) 97.2526 calculate D2E/DX2 analytically ! ! A45 A(6,18,19) 114.8007 calculate D2E/DX2 analytically ! ! A46 A(6,18,22) 120.18 calculate D2E/DX2 analytically ! ! A47 A(14,18,19) 98.0248 calculate D2E/DX2 analytically ! ! A48 A(14,18,22) 95.6377 calculate D2E/DX2 analytically ! ! A49 A(19,18,22) 120.6843 calculate D2E/DX2 analytically ! ! A50 A(16,20,21) 121.1541 calculate D2E/DX2 analytically ! ! A51 A(16,20,22) 117.9439 calculate D2E/DX2 analytically ! ! A52 A(21,20,22) 120.1474 calculate D2E/DX2 analytically ! ! A53 A(18,22,20) 117.9399 calculate D2E/DX2 analytically ! ! A54 A(18,22,23) 121.1551 calculate D2E/DX2 analytically ! ! A55 A(20,22,23) 120.1497 calculate D2E/DX2 analytically ! ! D1 D(12,1,3,2) 3.2651 calculate D2E/DX2 analytically ! ! D2 D(12,1,3,4) 119.4863 calculate D2E/DX2 analytically ! ! D3 D(12,1,3,5) -113.8494 calculate D2E/DX2 analytically ! ! D4 D(3,1,12,13) -155.3269 calculate D2E/DX2 analytically ! ! D5 D(3,1,12,14) -2.0559 calculate D2E/DX2 analytically ! ! D6 D(3,1,12,16) 112.0892 calculate D2E/DX2 analytically ! ! D7 D(14,2,3,1) -3.2729 calculate D2E/DX2 analytically ! ! D8 D(14,2,3,4) -119.4943 calculate D2E/DX2 analytically ! ! D9 D(14,2,3,5) 113.8399 calculate D2E/DX2 analytically ! ! D10 D(3,2,14,12) 2.0768 calculate D2E/DX2 analytically ! ! D11 D(3,2,14,15) 155.3008 calculate D2E/DX2 analytically ! ! D12 D(3,2,14,18) -112.0838 calculate D2E/DX2 analytically ! ! D13 D(1,3,5,7) 89.6351 calculate D2E/DX2 analytically ! ! D14 D(1,3,5,10) 26.144 calculate D2E/DX2 analytically ! ! D15 D(2,3,5,7) -26.1521 calculate D2E/DX2 analytically ! ! D16 D(2,3,5,10) -89.6432 calculate D2E/DX2 analytically ! ! D17 D(4,3,5,7) -148.2593 calculate D2E/DX2 analytically ! ! D18 D(4,3,5,10) 148.2496 calculate D2E/DX2 analytically ! ! D19 D(3,5,7,6) -69.2616 calculate D2E/DX2 analytically ! ! D20 D(10,5,7,6) 29.1338 calculate D2E/DX2 analytically ! ! D21 D(3,5,10,9) 69.3087 calculate D2E/DX2 analytically ! ! D22 D(7,5,10,9) -29.1125 calculate D2E/DX2 analytically ! ! D23 D(8,6,7,5) -145.1119 calculate D2E/DX2 analytically ! ! D24 D(9,6,7,5) -26.5716 calculate D2E/DX2 analytically ! ! D25 D(18,6,7,5) 98.6281 calculate D2E/DX2 analytically ! ! D26 D(7,6,9,10) 0.0344 calculate D2E/DX2 analytically ! ! D27 D(7,6,9,11) -116.1678 calculate D2E/DX2 analytically ! ! D28 D(7,6,9,16) 123.5705 calculate D2E/DX2 analytically ! ! D29 D(8,6,9,10) 116.2374 calculate D2E/DX2 analytically ! ! D30 D(8,6,9,11) 0.0352 calculate D2E/DX2 analytically ! ! D31 D(8,6,9,16) -120.2265 calculate D2E/DX2 analytically ! ! D32 D(18,6,9,10) -123.5073 calculate D2E/DX2 analytically ! ! D33 D(18,6,9,11) 120.2905 calculate D2E/DX2 analytically ! ! D34 D(18,6,9,16) 0.0288 calculate D2E/DX2 analytically ! ! D35 D(7,6,18,14) -56.7019 calculate D2E/DX2 analytically ! ! D36 D(7,6,18,19) 45.6451 calculate D2E/DX2 analytically ! ! D37 D(7,6,18,22) -157.5711 calculate D2E/DX2 analytically ! ! D38 D(8,6,18,14) -171.5933 calculate D2E/DX2 analytically ! ! D39 D(8,6,18,19) -69.2463 calculate D2E/DX2 analytically ! ! D40 D(8,6,18,22) 87.5375 calculate D2E/DX2 analytically ! ! D41 D(9,6,18,14) 67.2172 calculate D2E/DX2 analytically ! ! D42 D(9,6,18,19) 169.5642 calculate D2E/DX2 analytically ! ! D43 D(9,6,18,22) -33.652 calculate D2E/DX2 analytically ! ! D44 D(6,9,10,5) 26.5211 calculate D2E/DX2 analytically ! ! D45 D(11,9,10,5) 145.062 calculate D2E/DX2 analytically ! ! D46 D(16,9,10,5) -98.6758 calculate D2E/DX2 analytically ! ! D47 D(6,9,16,12) -67.2333 calculate D2E/DX2 analytically ! ! D48 D(6,9,16,17) -169.5613 calculate D2E/DX2 analytically ! ! D49 D(6,9,16,20) 33.6032 calculate D2E/DX2 analytically ! ! D50 D(10,9,16,12) 56.6824 calculate D2E/DX2 analytically ! ! D51 D(10,9,16,17) -45.6455 calculate D2E/DX2 analytically ! ! D52 D(10,9,16,20) 157.519 calculate D2E/DX2 analytically ! ! D53 D(11,9,16,12) 171.5726 calculate D2E/DX2 analytically ! ! D54 D(11,9,16,17) 69.2446 calculate D2E/DX2 analytically ! ! D55 D(11,9,16,20) -87.5909 calculate D2E/DX2 analytically ! ! D56 D(1,12,14,2) -0.0131 calculate D2E/DX2 analytically ! ! D57 D(1,12,14,15) -145.6971 calculate D2E/DX2 analytically ! ! D58 D(1,12,14,18) 110.7643 calculate D2E/DX2 analytically ! ! D59 D(13,12,14,2) 145.7276 calculate D2E/DX2 analytically ! ! D60 D(13,12,14,15) 0.0436 calculate D2E/DX2 analytically ! ! D61 D(13,12,14,18) -103.4949 calculate D2E/DX2 analytically ! ! D62 D(16,12,14,2) -110.782 calculate D2E/DX2 analytically ! ! D63 D(16,12,14,15) 103.534 calculate D2E/DX2 analytically ! ! D64 D(16,12,14,18) -0.0045 calculate D2E/DX2 analytically ! ! D65 D(1,12,16,9) -52.0006 calculate D2E/DX2 analytically ! ! D66 D(1,12,16,17) 64.4182 calculate D2E/DX2 analytically ! ! D67 D(1,12,16,20) -173.4569 calculate D2E/DX2 analytically ! ! D68 D(13,12,16,9) -163.2557 calculate D2E/DX2 analytically ! ! D69 D(13,12,16,17) -46.8369 calculate D2E/DX2 analytically ! ! D70 D(13,12,16,20) 75.288 calculate D2E/DX2 analytically ! ! D71 D(14,12,16,9) 63.1974 calculate D2E/DX2 analytically ! ! D72 D(14,12,16,17) 179.6162 calculate D2E/DX2 analytically ! ! D73 D(14,12,16,20) -58.2589 calculate D2E/DX2 analytically ! ! D74 D(2,14,18,6) 52.0141 calculate D2E/DX2 analytically ! ! D75 D(2,14,18,19) -64.4074 calculate D2E/DX2 analytically ! ! D76 D(2,14,18,22) 173.4671 calculate D2E/DX2 analytically ! ! D77 D(12,14,18,6) -63.1855 calculate D2E/DX2 analytically ! ! D78 D(12,14,18,19) -179.607 calculate D2E/DX2 analytically ! ! D79 D(12,14,18,22) 58.2675 calculate D2E/DX2 analytically ! ! D80 D(15,14,18,6) 163.2679 calculate D2E/DX2 analytically ! ! D81 D(15,14,18,19) 46.8465 calculate D2E/DX2 analytically ! ! D82 D(15,14,18,22) -75.2791 calculate D2E/DX2 analytically ! ! D83 D(9,16,20,21) 154.6509 calculate D2E/DX2 analytically ! ! D84 D(9,16,20,22) -35.2874 calculate D2E/DX2 analytically ! ! D85 D(12,16,20,21) -103.6084 calculate D2E/DX2 analytically ! ! D86 D(12,16,20,22) 66.4533 calculate D2E/DX2 analytically ! ! D87 D(17,16,20,21) -0.8153 calculate D2E/DX2 analytically ! ! D88 D(17,16,20,22) 169.2464 calculate D2E/DX2 analytically ! ! D89 D(6,18,22,20) 35.3132 calculate D2E/DX2 analytically ! ! D90 D(6,18,22,23) -154.6302 calculate D2E/DX2 analytically ! ! D91 D(14,18,22,20) -66.467 calculate D2E/DX2 analytically ! ! D92 D(14,18,22,23) 103.5896 calculate D2E/DX2 analytically ! ! D93 D(19,18,22,20) -169.2756 calculate D2E/DX2 analytically ! ! D94 D(19,18,22,23) 0.781 calculate D2E/DX2 analytically ! ! D95 D(16,20,22,18) -0.0081 calculate D2E/DX2 analytically ! ! D96 D(16,20,22,23) -170.1686 calculate D2E/DX2 analytically ! ! D97 D(21,20,22,18) 170.1576 calculate D2E/DX2 analytically ! ! D98 D(21,20,22,23) -0.0029 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 8 0 -1.697082 -1.165071 -0.199177 2 8 0 -1.697345 1.164982 -0.198304 3 6 0 -2.361286 -0.000310 0.359015 4 1 0 -3.403193 -0.000290 0.011950 5 1 0 -2.218474 -0.000725 1.447248 6 6 0 0.702942 0.769902 1.434740 7 1 0 -0.288397 1.159557 1.741961 8 1 0 1.421809 1.141418 2.194736 9 6 0 0.703079 -0.771065 1.434125 10 1 0 -0.288384 -1.161137 1.740442 11 1 0 1.421538 -1.143080 2.194259 12 6 0 -0.628151 -0.700058 -0.996602 13 1 0 -0.367722 -1.415928 -1.752819 14 6 0 -0.628151 0.700789 -0.995966 15 1 0 -0.368226 1.417179 -1.751940 16 6 0 1.094521 -1.354809 0.100601 17 1 0 0.935162 -2.428597 0.007156 18 6 0 1.093621 1.354782 0.101448 19 1 0 0.934040 2.428649 0.009026 20 6 0 2.023644 -0.702633 -0.702681 21 1 0 2.618469 -1.247325 -1.428964 22 6 0 2.023274 0.703696 -0.702206 23 1 0 2.617829 1.249222 -1.428066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.330053 0.000000 3 C 1.452382 1.452352 0.000000 4 H 2.076561 2.076531 1.098191 0.000000 5 H 2.082851 2.082856 1.097564 1.861086 0.000000 6 C 3.489115 2.929897 3.337649 4.413374 3.021373 7 H 3.340106 2.397872 2.748581 3.747017 2.271191 8 H 4.558310 3.931452 4.357203 5.417444 3.887787 9 C 2.929793 3.489289 3.337702 4.413405 3.021435 10 H 2.397200 3.339871 2.748233 3.746637 2.271072 11 H 3.931261 4.558392 4.357040 5.417238 3.887504 12 C 1.412352 2.293214 2.308918 3.034421 2.998432 13 H 2.060080 3.293252 3.230807 3.785832 3.958347 14 C 2.293233 1.412415 2.308954 3.034512 2.998424 15 H 3.293167 2.060084 3.230742 3.785703 3.958368 16 C 2.814057 3.772692 3.720759 4.698086 3.823995 17 H 2.927077 4.459385 4.109374 4.971722 4.232475 18 C 3.772010 2.813426 3.720080 4.697400 3.823421 19 H 4.458809 2.926436 4.108711 4.971051 4.231865 20 C 3.783010 4.193822 4.565968 5.518563 4.807331 21 H 4.488109 5.095096 5.435980 6.315991 5.763907 22 C 4.193611 3.782817 4.565762 5.518348 4.807160 23 H 5.094844 4.487776 5.435676 6.315666 5.763647 6 7 8 9 10 6 C 0.000000 7 H 1.108589 0.000000 8 H 1.110130 1.769220 0.000000 9 C 1.540967 2.192051 2.180067 0.000000 10 H 2.192052 2.320694 2.903946 1.108596 0.000000 11 H 2.180080 2.903548 2.284498 1.110127 1.769211 12 C 3.137517 3.327661 4.216398 2.772300 2.796327 13 H 4.010574 4.341993 5.032458 3.423313 3.503439 14 C 2.772168 2.796810 3.817993 3.137494 3.327182 15 H 3.423638 3.504295 4.342410 4.010875 4.341753 16 C 2.539224 3.305837 3.274701 1.507405 2.153837 17 H 3.510316 4.169112 4.215132 2.199435 2.471396 18 C 1.507442 2.153920 2.129574 2.539247 3.305463 19 H 2.199434 2.471439 2.583062 3.510330 4.168775 20 C 2.912247 3.845720 3.486797 2.512870 3.394783 21 H 3.992399 4.929271 4.502143 3.477473 4.301437 22 C 2.512807 3.394935 2.990925 2.912344 3.845503 23 H 3.477384 4.301542 3.816645 3.992489 4.929031 11 12 13 14 15 11 H 0.000000 12 C 3.818257 0.000000 13 H 4.342272 1.073386 0.000000 14 C 4.216469 1.400847 2.262994 0.000000 15 H 5.032958 2.262916 2.833107 1.073439 0.000000 16 C 2.129595 2.144797 2.361579 2.897506 3.640804 17 H 2.583125 2.537582 2.412575 3.639129 4.425295 18 C 3.275164 2.896995 3.640146 2.143950 2.361342 19 H 4.215465 3.638755 4.424868 2.536917 2.412461 20 C 2.991452 2.668035 2.707436 3.014569 3.363865 21 H 3.817231 3.320690 3.008429 3.810929 4.015500 22 C 3.487431 3.014506 3.363548 2.667650 2.707447 23 H 4.502828 3.810806 4.015222 3.320222 3.008260 16 17 18 19 20 16 C 0.000000 17 H 1.089563 0.000000 18 C 2.709591 3.787870 0.000000 19 H 3.787967 4.857246 1.089586 0.000000 20 C 1.390635 2.160466 2.396773 3.390972 0.000000 21 H 2.161837 2.508260 3.382053 4.291608 1.085354 22 C 2.396774 3.390935 1.390693 2.160496 1.406329 23 H 3.382051 4.291571 2.161889 2.508272 2.165405 21 22 23 21 H 0.000000 22 C 2.165391 0.000000 23 H 2.496547 1.085342 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 8 0 -1.697082 -1.165071 -0.199177 2 8 0 -1.697345 1.164982 -0.198304 3 6 0 -2.361286 -0.000310 0.359015 4 1 0 -3.403193 -0.000290 0.011950 5 1 0 -2.218474 -0.000725 1.447248 6 6 0 0.702942 0.769902 1.434740 7 1 0 -0.288397 1.159557 1.741961 8 1 0 1.421809 1.141418 2.194736 9 6 0 0.703079 -0.771065 1.434125 10 1 0 -0.288384 -1.161137 1.740442 11 1 0 1.421538 -1.143080 2.194259 12 6 0 -0.628151 -0.700058 -0.996602 13 1 0 -0.367722 -1.415928 -1.752819 14 6 0 -0.628151 0.700789 -0.995966 15 1 0 -0.368226 1.417179 -1.751940 16 6 0 1.094521 -1.354809 0.100601 17 1 0 0.935162 -2.428597 0.007156 18 6 0 1.093621 1.354782 0.101448 19 1 0 0.934040 2.428649 0.009026 20 6 0 2.023644 -0.702633 -0.702681 21 1 0 2.618469 -1.247325 -1.428964 22 6 0 2.023274 0.703696 -0.702206 23 1 0 2.617829 1.249222 -1.428066 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9000674 1.0978802 1.0232482 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 660.5028257626 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 7.71D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=329173426. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.499623499 A.U. after 15 cycles NFock= 15 Conv=0.34D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 225 NBasis= 225 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 225 NOA= 41 NOB= 41 NVA= 184 NVB= 184 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=329008707. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 1.58D+02 7.89D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 2.98D+01 9.83D-01. 69 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 2.38D-01 8.22D-02. 69 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 5.46D-04 3.63D-03. 69 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 8.86D-07 1.45D-04. 54 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 8.98D-10 4.69D-06. 5 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 9.03D-13 1.98D-07. 2 vectors produced by pass 7 Test12= 1.05D-14 1.39D-09 XBig12= 7.40D-16 5.07D-09. InvSVY: IOpt=1 It= 1 EMax= 1.33D-14 Solved reduced A of dimension 406 with 72 vectors. Isotropic polarizability for W= 0.000000 99.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17099 -19.17096 -10.29395 -10.24172 -10.24119 Alpha occ. eigenvalues -- -10.18863 -10.18860 -10.18105 -10.18085 -10.16719 Alpha occ. eigenvalues -- -10.16668 -1.08843 -0.99971 -0.83548 -0.76065 Alpha occ. eigenvalues -- -0.73429 -0.73252 -0.64124 -0.61216 -0.59932 Alpha occ. eigenvalues -- -0.58697 -0.52703 -0.51101 -0.49295 -0.47012 Alpha occ. eigenvalues -- -0.44257 -0.44228 -0.43475 -0.40684 -0.39897 Alpha occ. eigenvalues -- -0.38826 -0.38552 -0.37202 -0.35591 -0.34743 Alpha occ. eigenvalues -- -0.32431 -0.31720 -0.31335 -0.27961 -0.20300 Alpha occ. eigenvalues -- -0.18441 Alpha virt. eigenvalues -- -0.00011 0.01688 0.07996 0.10680 0.11284 Alpha virt. eigenvalues -- 0.12073 0.12477 0.13250 0.14405 0.14628 Alpha virt. eigenvalues -- 0.16373 0.16800 0.17535 0.19147 0.19190 Alpha virt. eigenvalues -- 0.20298 0.22832 0.23498 0.24212 0.25173 Alpha virt. eigenvalues -- 0.30801 0.31194 0.32586 0.35715 0.43452 Alpha virt. eigenvalues -- 0.46899 0.47319 0.48716 0.51055 0.51836 Alpha virt. eigenvalues -- 0.54053 0.54076 0.55055 0.56053 0.57137 Alpha virt. eigenvalues -- 0.60166 0.61519 0.62792 0.64116 0.67547 Alpha virt. eigenvalues -- 0.68293 0.70208 0.71524 0.73884 0.76146 Alpha virt. eigenvalues -- 0.77038 0.78964 0.79362 0.79976 0.82184 Alpha virt. eigenvalues -- 0.83523 0.83811 0.84420 0.86194 0.86468 Alpha virt. eigenvalues -- 0.87179 0.87510 0.87977 0.90292 0.90822 Alpha virt. eigenvalues -- 0.92311 0.93556 0.99399 0.99973 1.01849 Alpha virt. eigenvalues -- 1.02580 1.07833 1.08865 1.11294 1.17074 Alpha virt. eigenvalues -- 1.17638 1.21184 1.22004 1.27047 1.27311 Alpha virt. eigenvalues -- 1.33342 1.34014 1.36824 1.39071 1.39578 Alpha virt. eigenvalues -- 1.44401 1.44532 1.47320 1.49368 1.57976 Alpha virt. eigenvalues -- 1.58884 1.61620 1.66092 1.70212 1.70261 Alpha virt. eigenvalues -- 1.72154 1.72808 1.77001 1.80710 1.84710 Alpha virt. eigenvalues -- 1.85556 1.86998 1.89892 1.91281 1.91394 Alpha virt. eigenvalues -- 1.91754 1.92086 1.94474 1.94766 1.96209 Alpha virt. eigenvalues -- 1.99033 2.00951 2.02047 2.05293 2.06069 Alpha virt. eigenvalues -- 2.06310 2.06700 2.08342 2.13530 2.15161 Alpha virt. eigenvalues -- 2.21538 2.25504 2.26585 2.27571 2.28557 Alpha virt. eigenvalues -- 2.30296 2.32468 2.33996 2.36529 2.39043 Alpha virt. eigenvalues -- 2.39821 2.43140 2.43815 2.44547 2.45307 Alpha virt. eigenvalues -- 2.46769 2.47830 2.49604 2.50470 2.52963 Alpha virt. eigenvalues -- 2.55555 2.55575 2.58726 2.58915 2.60649 Alpha virt. eigenvalues -- 2.61889 2.62137 2.63840 2.69591 2.72017 Alpha virt. eigenvalues -- 2.72879 2.75374 2.76313 2.77372 2.80451 Alpha virt. eigenvalues -- 2.81261 2.83924 2.89002 2.89194 2.91823 Alpha virt. eigenvalues -- 2.95900 2.98220 3.06873 3.09746 3.10845 Alpha virt. eigenvalues -- 3.23883 3.25171 3.26129 3.27566 3.28234 Alpha virt. eigenvalues -- 3.33138 3.35192 3.37729 3.41073 3.47762 Alpha virt. eigenvalues -- 3.53478 3.68069 3.77212 4.08014 4.22003 Alpha virt. eigenvalues -- 4.26327 4.37025 4.41052 4.54299 4.54485 Alpha virt. eigenvalues -- 4.60768 4.68647 4.86218 5.12590 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.256462 -0.039997 0.245779 -0.037328 -0.047585 0.001212 2 O -0.039997 8.256550 0.245807 -0.037334 -0.047587 -0.008001 3 C 0.245779 0.245807 4.559978 0.375522 0.368482 -0.000271 4 H -0.037328 -0.037334 0.375522 0.642133 -0.063812 0.000086 5 H -0.047585 -0.047587 0.368482 -0.063812 0.674651 0.000432 6 C 0.001212 -0.008001 -0.000271 0.000086 0.000432 4.950716 7 H -0.000037 0.016054 -0.001318 0.000308 -0.002277 0.361426 8 H -0.000033 0.000090 -0.000031 -0.000002 0.000048 0.381678 9 C -0.008022 0.001207 -0.000275 0.000086 0.000437 0.343825 10 H 0.016080 -0.000036 -0.001321 0.000308 -0.002281 -0.030750 11 H 0.000090 -0.000033 -0.000031 -0.000002 0.000048 -0.032725 12 C 0.205976 -0.033152 -0.050598 0.002908 0.005078 -0.018434 13 H -0.036933 0.002429 0.005391 0.000103 -0.000373 0.000304 14 C -0.033163 0.205933 -0.050599 0.002910 0.005074 -0.009637 15 H 0.002429 -0.036939 0.005390 0.000104 -0.000373 0.001265 16 C -0.020247 -0.000629 0.000249 -0.000126 0.000878 -0.037058 17 H 0.001415 -0.000025 -0.000080 0.000001 0.000016 0.005474 18 C -0.000632 -0.020270 0.000248 -0.000126 0.000880 0.373570 19 H -0.000025 0.001416 -0.000081 0.000001 0.000016 -0.048573 20 C 0.001010 0.001011 -0.000137 0.000013 -0.000071 -0.029154 21 H -0.000033 0.000002 0.000000 0.000000 0.000000 -0.000127 22 C 0.001012 0.001015 -0.000137 0.000013 -0.000071 -0.026350 23 H 0.000002 -0.000033 0.000000 0.000000 0.000000 0.005258 7 8 9 10 11 12 1 O -0.000037 -0.000033 -0.008022 0.016080 0.000090 0.205976 2 O 0.016054 0.000090 0.001207 -0.000036 -0.000033 -0.033152 3 C -0.001318 -0.000031 -0.000275 -0.001321 -0.000031 -0.050598 4 H 0.000308 -0.000002 0.000086 0.000308 -0.000002 0.002908 5 H -0.002277 0.000048 0.000437 -0.002281 0.000048 0.005078 6 C 0.361426 0.381678 0.343825 -0.030750 -0.032725 -0.018434 7 H 0.645194 -0.040853 -0.030754 -0.015446 0.004868 0.001350 8 H -0.040853 0.638812 -0.032717 0.004871 -0.014870 0.000420 9 C -0.030754 -0.032717 4.950702 0.361411 0.381686 -0.009594 10 H -0.015446 0.004871 0.361411 0.645205 -0.040861 -0.012598 11 H 0.004868 -0.014870 0.381686 -0.040861 0.638827 0.002563 12 C 0.001350 0.000420 -0.009594 -0.012598 0.002563 4.897976 13 H -0.000068 0.000007 0.001258 0.000720 -0.000107 0.394471 14 C -0.012570 0.002565 -0.018410 0.001350 0.000420 0.451432 15 H 0.000719 -0.000107 0.000303 -0.000069 0.000007 -0.039758 16 C 0.001875 0.002089 0.373611 -0.033839 -0.038578 0.159658 17 H -0.000180 -0.000133 -0.048579 -0.001376 -0.001069 -0.014143 18 C -0.033834 -0.038573 -0.037043 0.001870 0.002095 -0.013151 19 H -0.001378 -0.001069 0.005473 -0.000180 -0.000133 0.001973 20 C 0.000965 0.002148 -0.026369 0.004066 -0.006210 -0.034527 21 H 0.000017 0.000006 0.005259 -0.000201 -0.000034 0.001016 22 C 0.004069 -0.006219 -0.029156 0.000967 0.002144 -0.032318 23 H -0.000201 -0.000034 -0.000126 0.000017 0.000007 0.000031 13 14 15 16 17 18 1 O -0.036933 -0.033163 0.002429 -0.020247 0.001415 -0.000632 2 O 0.002429 0.205933 -0.036939 -0.000629 -0.000025 -0.020270 3 C 0.005391 -0.050599 0.005390 0.000249 -0.000080 0.000248 4 H 0.000103 0.002910 0.000104 -0.000126 0.000001 -0.000126 5 H -0.000373 0.005074 -0.000373 0.000878 0.000016 0.000880 6 C 0.000304 -0.009637 0.001265 -0.037058 0.005474 0.373570 7 H -0.000068 -0.012570 0.000719 0.001875 -0.000180 -0.033834 8 H 0.000007 0.002565 -0.000107 0.002089 -0.000133 -0.038573 9 C 0.001258 -0.018410 0.000303 0.373611 -0.048579 -0.037043 10 H 0.000720 0.001350 -0.000069 -0.033839 -0.001376 0.001870 11 H -0.000107 0.000420 0.000007 -0.038578 -0.001069 0.002095 12 C 0.394471 0.451432 -0.039758 0.159658 -0.014143 -0.013151 13 H 0.581358 -0.039760 -0.001061 -0.030483 -0.002128 0.001752 14 C -0.039760 4.898020 0.394472 -0.013139 0.001968 0.159782 15 H -0.001061 0.394472 0.581435 0.001754 -0.000049 -0.030536 16 C -0.030483 -0.013139 0.001754 5.001611 0.373935 -0.025234 17 H -0.002128 0.001968 -0.000049 0.373935 0.641896 0.000176 18 C 0.001752 0.159782 -0.030536 -0.025234 0.000176 5.001743 19 H -0.000049 -0.014164 -0.002135 0.000177 -0.000004 0.373929 20 C -0.006503 -0.032280 0.002429 0.505246 -0.040296 -0.048912 21 H 0.000638 0.000032 0.000003 -0.051758 -0.008028 0.006127 22 C 0.002436 -0.034642 -0.006508 -0.048942 0.007216 0.505086 23 H 0.000003 0.001015 0.000640 0.006127 -0.000143 -0.051759 19 20 21 22 23 1 O -0.000025 0.001010 -0.000033 0.001012 0.000002 2 O 0.001416 0.001011 0.000002 0.001015 -0.000033 3 C -0.000081 -0.000137 0.000000 -0.000137 0.000000 4 H 0.000001 0.000013 0.000000 0.000013 0.000000 5 H 0.000016 -0.000071 0.000000 -0.000071 0.000000 6 C -0.048573 -0.029154 -0.000127 -0.026350 0.005258 7 H -0.001378 0.000965 0.000017 0.004069 -0.000201 8 H -0.001069 0.002148 0.000006 -0.006219 -0.000034 9 C 0.005473 -0.026369 0.005259 -0.029156 -0.000126 10 H -0.000180 0.004066 -0.000201 0.000967 0.000017 11 H -0.000133 -0.006210 -0.000034 0.002144 0.000007 12 C 0.001973 -0.034527 0.001016 -0.032318 0.000031 13 H -0.000049 -0.006503 0.000638 0.002436 0.000003 14 C -0.014164 -0.032280 0.000032 -0.034642 0.001015 15 H -0.002135 0.002429 0.000003 -0.006508 0.000640 16 C 0.000177 0.505246 -0.051758 -0.048942 0.006127 17 H -0.000004 -0.040296 -0.008028 0.007216 -0.000143 18 C 0.373929 -0.048912 0.006127 0.505086 -0.051759 19 H 0.641901 0.007216 -0.000143 -0.040289 -0.008028 20 C 0.007216 4.881913 0.378595 0.550107 -0.048994 21 H -0.000143 0.378595 0.653967 -0.049008 -0.007979 22 C -0.040289 0.550107 -0.049008 4.882257 0.378601 23 H -0.008028 -0.048994 -0.007979 0.378601 0.653953 Mulliken charges: 1 1 O -0.507434 2 O -0.507478 3 C 0.298032 4 H 0.114235 5 H 0.108394 6 C -0.184167 7 H 0.102070 8 H 0.101908 9 C -0.184212 10 H 0.102093 11 H 0.101898 12 C 0.133420 13 H 0.126595 14 C 0.133389 15 H 0.126586 16 C -0.127176 17 H 0.084137 18 C -0.127187 19 H 0.084149 20 C -0.061267 21 H 0.071649 22 C -0.061280 23 H 0.071645 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.507434 2 O -0.507478 3 C 0.520661 6 C 0.019812 9 C 0.019779 12 C 0.260015 14 C 0.259976 16 C -0.043039 18 C -0.043038 20 C 0.010382 22 C 0.010365 APT charges: 1 1 O -0.655073 2 O -0.654847 3 C 0.755781 4 H -0.069079 5 H -0.052180 6 C 0.067852 7 H -0.018725 8 H -0.042056 9 C 0.067834 10 H -0.018693 11 H -0.042064 12 C 0.315610 13 H 0.004364 14 C 0.315547 15 H 0.004286 16 C 0.123878 17 H -0.024541 18 C 0.124163 19 H -0.024549 20 C -0.091177 21 H 0.002614 22 C -0.091563 23 H 0.002618 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 O -0.655073 2 O -0.654847 3 C 0.634522 6 C 0.007071 9 C 0.007076 12 C 0.319975 14 C 0.319832 16 C 0.099337 18 C 0.099614 20 C -0.088563 22 C -0.088945 Electronic spatial extent (au): = 1390.8215 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3156 Y= -0.0002 Z= -0.1887 Tot= 0.3677 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8459 YY= -66.1939 ZZ= -61.7554 XY= 0.0011 XZ= -2.5560 YZ= -0.0016 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.2475 YY= -1.5955 ZZ= 2.8430 XY= 0.0011 XZ= -2.5560 YZ= -0.0016 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -34.9572 YYY= 0.0059 ZZZ= -2.8202 XYY= 5.2224 XXY= -0.0068 XXZ= 1.5609 XZZ= -4.0002 YZZ= -0.0026 YYZ= -5.0499 XYZ= 0.0045 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -927.5207 YYYY= -455.3318 ZZZZ= -407.6800 XXXY= 0.0141 XXXZ= -19.1378 YYYX= -0.0009 YYYZ= -0.0013 ZZZX= 0.4900 ZZZY= 0.0103 XXYY= -253.8339 XXZZ= -216.7619 YYZZ= -138.1478 XXYZ= -0.0077 YYXZ= -3.4678 ZZXY= -0.0036 N-N= 6.605028257626D+02 E-N=-2.486098511176D+03 KE= 4.958259327313D+02 Exact polarizability: 117.045 0.003 96.354 -4.099 -0.002 86.372 Approx polarizability: 196.430 0.012 177.331 -1.109 0.004 130.400 Calling FoFJK, ICntrl= 100127 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 8 -0.007352620 0.017409058 -0.001428185 2 8 -0.007344360 -0.017409796 -0.001433372 3 6 0.020609531 0.000012628 -0.021303279 4 1 -0.000891682 -0.000005278 0.008265835 5 1 -0.007348485 -0.000000818 -0.001530671 6 6 -0.000927217 0.008996904 0.012811233 7 1 0.008790978 -0.000369545 -0.003231576 8 1 -0.004973049 -0.001838015 -0.004979800 9 6 -0.000938763 -0.009010013 0.012805649 10 1 0.008797456 0.000372017 -0.003224246 11 1 -0.004968105 0.001842577 -0.004976071 12 6 -0.001735174 -0.021456980 0.021789299 13 1 -0.003223742 0.005653019 -0.009315903 14 6 -0.001730887 0.021457513 0.021786483 15 1 -0.003226953 -0.005664868 -0.009297718 16 6 -0.019632968 0.000612324 -0.006886231 17 1 0.004579022 0.000164522 0.000230764 18 6 -0.019607500 -0.000611852 -0.006895097 19 1 0.004573036 -0.000178344 0.000225684 20 6 0.018908530 0.018667197 0.000127050 21 1 -0.000638587 -0.000547132 -0.001833932 22 6 0.018917030 -0.018643958 0.000132583 23 1 -0.000635492 0.000548843 -0.001838499 ------------------------------------------------------------------- Cartesian Forces: Max 0.021789299 RMS 0.010041562 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015168942 RMS 0.003631408 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.04334 0.00050 0.00053 0.00207 0.00373 Eigenvalues --- 0.00743 0.01349 0.01372 0.01482 0.01577 Eigenvalues --- 0.01849 0.01955 0.02288 0.02339 0.02501 Eigenvalues --- 0.02867 0.03066 0.03284 0.03285 0.03658 Eigenvalues --- 0.04098 0.04253 0.04690 0.04953 0.05230 Eigenvalues --- 0.05241 0.05361 0.05721 0.06134 0.06362 Eigenvalues --- 0.08173 0.08388 0.08749 0.09428 0.11133 Eigenvalues --- 0.11667 0.12072 0.12670 0.15415 0.16194 Eigenvalues --- 0.16878 0.18771 0.22951 0.23777 0.25410 Eigenvalues --- 0.25939 0.27437 0.28220 0.29700 0.30200 Eigenvalues --- 0.30833 0.31891 0.33115 0.33752 0.34977 Eigenvalues --- 0.34997 0.35868 0.35958 0.38583 0.38716 Eigenvalues --- 0.40528 0.40838 0.43172 Eigenvectors required to have negative eigenvalues: R20 R18 D57 D59 R17 1 0.55294 0.55259 -0.18553 0.18552 -0.13843 D11 D4 D63 D61 D90 1 0.13787 -0.13781 -0.11664 0.11660 -0.11488 RFO step: Lambda0=4.230230449D-03 Lambda=-1.42678827D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.703 Iteration 1 RMS(Cart)= 0.03213639 RMS(Int)= 0.00051852 Iteration 2 RMS(Cart)= 0.00053873 RMS(Int)= 0.00021888 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00021888 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74460 -0.01297 0.00000 -0.03724 -0.03729 2.70732 R2 2.66896 -0.00839 0.00000 -0.02623 -0.02642 2.64254 R3 2.74455 -0.01297 0.00000 -0.03723 -0.03728 2.70727 R4 2.66908 -0.00839 0.00000 -0.02625 -0.02645 2.64263 R5 2.07528 -0.00177 0.00000 0.00064 0.00064 2.07592 R6 2.07410 -0.00215 0.00000 -0.00072 -0.00099 2.07311 R7 4.29193 0.00202 0.00000 0.05696 0.05702 4.34895 R8 4.29170 0.00202 0.00000 0.05698 0.05705 4.34875 R9 2.09493 -0.00778 0.00000 -0.01725 -0.01710 2.07782 R10 2.09784 -0.00724 0.00000 -0.01595 -0.01595 2.08189 R11 2.91201 0.00323 0.00000 0.02042 0.02034 2.93235 R12 2.84865 0.00288 0.00000 0.00807 0.00819 2.85684 R13 2.09494 -0.00778 0.00000 -0.01726 -0.01711 2.07783 R14 2.09784 -0.00724 0.00000 -0.01595 -0.01595 2.08189 R15 2.84858 0.00288 0.00000 0.00808 0.00820 2.85679 R16 2.02841 0.00201 0.00000 0.00333 0.00333 2.03173 R17 2.64722 0.00398 0.00000 -0.01712 -0.01656 2.63066 R18 4.05308 0.00088 0.00000 0.17381 0.17398 4.22706 R19 2.02851 0.00199 0.00000 0.00327 0.00327 2.03178 R20 4.05148 0.00088 0.00000 0.17399 0.17416 4.22564 R21 2.05898 -0.00085 0.00000 -0.00171 -0.00171 2.05726 R22 2.62792 0.01517 0.00000 -0.00326 -0.00351 2.62441 R23 2.05902 -0.00086 0.00000 -0.00174 -0.00174 2.05728 R24 2.62803 0.01516 0.00000 -0.00331 -0.00356 2.62447 R25 2.05102 0.00115 0.00000 0.00261 0.00261 2.05363 R26 2.65758 -0.01392 0.00000 -0.00268 -0.00321 2.65437 R27 2.05100 0.00116 0.00000 0.00262 0.00262 2.05362 A1 1.87451 0.00019 0.00000 -0.00417 -0.00417 1.87035 A2 1.87453 0.00019 0.00000 -0.00417 -0.00417 1.87036 A3 1.86180 0.00434 0.00000 0.01031 0.01036 1.87216 A4 1.88855 0.00122 0.00000 0.01824 0.01787 1.90642 A5 1.89785 -0.00032 0.00000 0.00801 0.00777 1.90562 A6 1.88855 0.00122 0.00000 0.01825 0.01789 1.90644 A7 1.89789 -0.00032 0.00000 0.00799 0.00776 1.90565 A8 2.02283 -0.00533 0.00000 -0.05778 -0.05758 1.96525 A9 1.81217 -0.00012 0.00000 -0.00156 -0.00157 1.81060 A10 1.81190 -0.00012 0.00000 -0.00154 -0.00155 1.81035 A11 1.07249 -0.00019 0.00000 -0.00560 -0.00579 1.06670 A12 1.84597 -0.00037 0.00000 -0.00165 -0.00177 1.84420 A13 1.93016 0.00091 0.00000 0.00746 0.00727 1.93743 A14 1.91824 -0.00006 0.00000 0.00345 0.00384 1.92207 A15 1.91227 0.00043 0.00000 -0.00305 -0.00278 1.90949 A16 1.88372 0.00027 0.00000 -0.00569 -0.00572 1.87800 A17 1.96884 -0.00114 0.00000 -0.00095 -0.00131 1.96753 A18 2.14647 -0.00057 0.00000 0.00472 0.00485 2.15132 A19 1.93015 0.00092 0.00000 0.00748 0.00730 1.93745 A20 1.91229 0.00043 0.00000 -0.00307 -0.00279 1.90950 A21 1.96885 -0.00115 0.00000 -0.00097 -0.00134 1.96752 A22 1.84595 -0.00038 0.00000 -0.00166 -0.00178 1.84417 A23 1.91816 -0.00006 0.00000 0.00345 0.00384 1.92200 A24 1.88379 0.00028 0.00000 -0.00567 -0.00570 1.87809 A25 2.14672 -0.00057 0.00000 0.00469 0.00481 2.15153 A26 1.94102 0.00405 0.00000 0.03587 0.03577 1.97679 A27 1.90603 -0.00241 0.00000 -0.00168 -0.00184 1.90419 A28 1.79112 0.00530 0.00000 0.01984 0.01969 1.81080 A29 2.30130 -0.00516 0.00000 -0.03942 -0.03920 2.26210 A30 1.53272 0.00297 0.00000 0.00523 0.00452 1.53725 A31 1.88078 -0.00066 0.00000 -0.00873 -0.00868 1.87210 A32 1.90594 -0.00241 0.00000 -0.00168 -0.00183 1.90411 A33 1.94088 0.00405 0.00000 0.03588 0.03578 1.97666 A34 1.79118 0.00530 0.00000 0.01982 0.01966 1.81084 A35 2.30105 -0.00516 0.00000 -0.03937 -0.03916 2.26189 A36 1.88102 -0.00065 0.00000 -0.00873 -0.00868 1.87234 A37 1.53323 0.00296 0.00000 0.00514 0.00444 1.53767 A38 1.69690 -0.00308 0.00000 -0.03405 -0.03412 1.66278 A39 2.00373 0.00028 0.00000 0.01046 0.01042 2.01414 A40 2.09774 -0.00056 0.00000 0.00016 0.00068 2.09842 A41 1.71076 0.00005 0.00000 0.00555 0.00608 1.71684 A42 1.66892 0.00669 0.00000 0.03217 0.03193 1.70085 A43 2.10641 -0.00133 0.00000 -0.01287 -0.01331 2.09310 A44 1.69738 -0.00309 0.00000 -0.03411 -0.03417 1.66320 A45 2.00365 0.00028 0.00000 0.01048 0.01043 2.01408 A46 2.09754 -0.00056 0.00000 0.00019 0.00071 2.09824 A47 1.71086 0.00005 0.00000 0.00546 0.00599 1.71684 A48 1.66919 0.00669 0.00000 0.03215 0.03191 1.70110 A49 2.10634 -0.00134 0.00000 -0.01285 -0.01329 2.09305 A50 2.11454 -0.00012 0.00000 -0.00873 -0.00881 2.10573 A51 2.05851 -0.00017 0.00000 0.00590 0.00567 2.06418 A52 2.09697 -0.00006 0.00000 -0.00191 -0.00206 2.09491 A53 2.05844 -0.00018 0.00000 0.00590 0.00566 2.06410 A54 2.11455 -0.00011 0.00000 -0.00871 -0.00879 2.10576 A55 2.09701 -0.00006 0.00000 -0.00193 -0.00207 2.09493 D1 0.05699 0.00150 0.00000 0.02048 0.02051 0.07750 D2 2.08543 0.00575 0.00000 0.05606 0.05638 2.14181 D3 -1.98705 -0.00029 0.00000 0.00151 0.00160 -1.98545 D4 -2.71097 0.00639 0.00000 0.00864 0.00890 -2.70206 D5 -0.03588 -0.00081 0.00000 -0.01269 -0.01261 -0.04849 D6 1.95633 0.00003 0.00000 -0.01368 -0.01366 1.94266 D7 -0.05712 -0.00150 0.00000 -0.02045 -0.02048 -0.07761 D8 -2.08557 -0.00575 0.00000 -0.05602 -0.05634 -2.14191 D9 1.98688 0.00029 0.00000 -0.00147 -0.00156 1.98532 D10 0.03625 0.00081 0.00000 0.01262 0.01253 0.04878 D11 2.71051 -0.00639 0.00000 -0.00861 -0.00886 2.70165 D12 -1.95623 -0.00004 0.00000 0.01363 0.01361 -1.94262 D13 1.56443 0.00229 0.00000 0.00731 0.00726 1.57169 D14 0.45630 0.00252 0.00000 0.01360 0.01375 0.47005 D15 -0.45644 -0.00252 0.00000 -0.01357 -0.01372 -0.47016 D16 -1.56457 -0.00228 0.00000 -0.00727 -0.00722 -1.57179 D17 -2.58761 -0.00012 0.00000 -0.00313 -0.00323 -2.59085 D18 2.58744 0.00012 0.00000 0.00316 0.00326 2.59071 D19 -1.20884 -0.00074 0.00000 -0.02253 -0.02263 -1.23147 D20 0.50848 -0.00085 0.00000 -0.02444 -0.02457 0.48391 D21 1.20967 0.00074 0.00000 0.02249 0.02258 1.23225 D22 -0.50811 0.00085 0.00000 0.02443 0.02456 -0.48355 D23 -2.53268 -0.00021 0.00000 0.02038 0.02048 -2.51220 D24 -0.46376 0.00056 0.00000 0.01971 0.01996 -0.44380 D25 1.72138 -0.00030 0.00000 0.02624 0.02626 1.74765 D26 0.00060 0.00000 0.00000 -0.00004 -0.00004 0.00056 D27 -2.02751 -0.00033 0.00000 -0.00055 -0.00045 -2.02796 D28 2.15671 -0.00023 0.00000 0.00940 0.00955 2.16627 D29 2.02873 0.00033 0.00000 0.00047 0.00038 2.02910 D30 0.00061 0.00000 0.00000 -0.00004 -0.00004 0.00058 D31 -2.09835 0.00010 0.00000 0.00992 0.00997 -2.08838 D32 -2.15561 0.00023 0.00000 -0.00948 -0.00963 -2.16524 D33 2.09947 -0.00011 0.00000 -0.00999 -0.01004 2.08942 D34 0.00050 0.00000 0.00000 -0.00004 -0.00004 0.00046 D35 -0.98964 0.00235 0.00000 0.01591 0.01566 -0.97398 D36 0.79666 0.00092 0.00000 0.00740 0.00743 0.80409 D37 -2.75013 -0.00352 0.00000 -0.00109 -0.00110 -2.75124 D38 -2.99487 0.00268 0.00000 0.01918 0.01890 -2.97597 D39 -1.20858 0.00125 0.00000 0.01067 0.01067 -1.19790 D40 1.52782 -0.00319 0.00000 0.00218 0.00214 1.52996 D41 1.17316 0.00267 0.00000 0.02752 0.02710 1.20026 D42 2.95945 0.00124 0.00000 0.01901 0.01887 2.97833 D43 -0.58734 -0.00320 0.00000 0.01052 0.01034 -0.57700 D44 0.46288 -0.00056 0.00000 -0.01966 -0.01991 0.44297 D45 2.53181 0.00021 0.00000 -0.02034 -0.02043 2.51138 D46 -1.72222 0.00030 0.00000 -0.02618 -0.02620 -1.74841 D47 -1.17344 -0.00267 0.00000 -0.02752 -0.02709 -1.20053 D48 -2.95940 -0.00124 0.00000 -0.01913 -0.01899 -2.97839 D49 0.58649 0.00320 0.00000 -0.01046 -0.01028 0.57621 D50 0.98930 -0.00235 0.00000 -0.01589 -0.01564 0.97366 D51 -0.79667 -0.00092 0.00000 -0.00750 -0.00753 -0.80420 D52 2.74922 0.00352 0.00000 0.00117 0.00118 2.75040 D53 2.99451 -0.00267 0.00000 -0.01915 -0.01888 2.97563 D54 1.20855 -0.00125 0.00000 -0.01077 -0.01077 1.19777 D55 -1.52875 0.00319 0.00000 -0.00210 -0.00206 -1.53081 D56 -0.00023 0.00000 0.00000 0.00005 0.00005 -0.00018 D57 -2.54289 0.00551 0.00000 -0.00480 -0.00473 -2.54762 D58 1.93320 0.00468 0.00000 0.01793 0.01768 1.95088 D59 2.54343 -0.00551 0.00000 0.00472 0.00465 2.54808 D60 0.00076 0.00000 0.00000 -0.00013 -0.00013 0.00063 D61 -1.80633 -0.00083 0.00000 0.02261 0.02228 -1.78405 D62 -1.93351 -0.00468 0.00000 -0.01787 -0.01761 -1.95112 D63 1.80701 0.00083 0.00000 -0.02272 -0.02239 1.78462 D64 -0.00008 0.00000 0.00000 0.00002 0.00002 -0.00006 D65 -0.90758 0.00328 0.00000 0.01437 0.01429 -0.89330 D66 1.12431 0.00290 0.00000 0.01884 0.01883 1.14314 D67 -3.02739 0.00306 0.00000 0.01406 0.01412 -3.01327 D68 -2.84935 -0.00178 0.00000 -0.02452 -0.02473 -2.87408 D69 -0.81746 -0.00217 0.00000 -0.02005 -0.02019 -0.83765 D70 1.31402 -0.00201 0.00000 -0.02484 -0.02490 1.28913 D71 1.10300 0.00275 0.00000 0.01812 0.01772 1.12073 D72 3.13489 0.00237 0.00000 0.02259 0.02226 -3.12603 D73 -1.01681 0.00253 0.00000 0.01780 0.01756 -0.99925 D74 0.90782 -0.00329 0.00000 -0.01439 -0.01430 0.89352 D75 -1.12412 -0.00290 0.00000 -0.01883 -0.01882 -1.14294 D76 3.02757 -0.00306 0.00000 -0.01405 -0.01412 3.01345 D77 -1.10280 -0.00275 0.00000 -0.01813 -0.01774 -1.12053 D78 -3.13473 -0.00237 0.00000 -0.02258 -0.02226 3.12620 D79 1.01696 -0.00253 0.00000 -0.01780 -0.01756 0.99940 D80 2.84956 0.00178 0.00000 0.02451 0.02472 2.87428 D81 0.81763 0.00217 0.00000 0.02006 0.02020 0.83783 D82 -1.31387 0.00201 0.00000 0.02484 0.02490 -1.28897 D83 2.69917 -0.00135 0.00000 0.03969 0.03968 2.73885 D84 -0.61588 -0.00368 0.00000 0.00864 0.00846 -0.60742 D85 -1.80831 -0.00100 0.00000 0.01940 0.01925 -1.78906 D86 1.15983 -0.00332 0.00000 -0.01165 -0.01197 1.14786 D87 -0.01423 0.00296 0.00000 0.04325 0.04310 0.02887 D88 2.95391 0.00064 0.00000 0.01220 0.01188 2.96579 D89 0.61633 0.00368 0.00000 -0.00869 -0.00851 0.60782 D90 -2.69881 0.00135 0.00000 -0.03976 -0.03975 -2.73855 D91 -1.16007 0.00333 0.00000 0.01168 0.01200 -1.14807 D92 1.80798 0.00100 0.00000 -0.01938 -0.01924 1.78874 D93 -2.95442 -0.00063 0.00000 -0.01205 -0.01173 -2.96615 D94 0.01363 -0.00296 0.00000 -0.04311 -0.04297 -0.02934 D95 -0.00014 0.00000 0.00000 0.00002 0.00002 -0.00012 D96 -2.97000 0.00231 0.00000 0.03148 0.03176 -2.93824 D97 2.96981 -0.00231 0.00000 -0.03142 -0.03171 2.93810 D98 -0.00005 0.00000 0.00000 0.00004 0.00003 -0.00002 Item Value Threshold Converged? Maximum Force 0.015169 0.000450 NO RMS Force 0.003631 0.000300 NO Maximum Displacement 0.122331 0.001800 NO RMS Displacement 0.032137 0.001200 NO Predicted change in Energy=-5.072878D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.746487 -1.153671 -0.210790 2 8 0 -1.746708 1.153566 -0.209904 3 6 0 -2.384078 -0.000314 0.351113 4 1 0 -3.445746 -0.000311 0.068928 5 1 0 -2.236793 -0.000730 1.438222 6 6 0 0.709183 0.775287 1.435541 7 1 0 -0.275817 1.169253 1.724586 8 1 0 1.412133 1.141082 2.200897 9 6 0 0.709307 -0.776444 1.434920 10 1 0 -0.275790 -1.170819 1.723095 11 1 0 1.411872 -1.142748 2.200388 12 6 0 -0.689589 -0.695692 -1.003673 13 1 0 -0.418271 -1.380793 -1.786593 14 6 0 -0.689596 0.696391 -1.003053 15 1 0 -0.418729 1.382036 -1.785686 16 6 0 1.134938 -1.360009 0.106889 17 1 0 0.999897 -2.435401 0.004559 18 6 0 1.134109 1.360014 0.107763 19 1 0 0.998758 2.435468 0.006410 20 6 0 2.072967 -0.701773 -0.677666 21 1 0 2.657977 -1.245228 -1.414831 22 6 0 2.072619 0.702857 -0.677183 23 1 0 2.657361 1.247126 -1.413951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.307238 0.000000 3 C 1.432651 1.432627 0.000000 4 H 2.072671 2.072658 1.098530 0.000000 5 H 2.070969 2.070966 1.097041 1.826618 0.000000 6 C 3.530099 2.980266 3.368353 4.442142 3.046471 7 H 3.362220 2.430230 2.774721 3.762650 2.301367 8 H 4.589009 3.973713 4.374438 5.426515 3.898726 9 C 2.980198 3.530212 3.368389 4.442160 3.046514 10 H 2.429640 3.361971 2.774400 3.762310 2.301259 11 H 3.973554 4.589030 4.374267 5.426301 3.898443 12 C 1.398371 2.273176 2.278220 3.038163 2.973157 13 H 2.073377 3.267058 3.215571 3.809763 3.951078 14 C 2.273198 1.398421 2.278252 3.038240 2.973149 15 H 3.266963 2.073358 3.215493 3.809634 3.951073 16 C 2.906218 3.836966 3.780462 4.778377 3.871519 17 H 3.038392 4.524435 4.183423 5.069275 4.296414 18 C 3.836395 2.905622 3.779861 4.777769 3.871011 19 H 4.523877 3.037704 4.182754 5.068584 4.295804 20 C 3.874327 4.272119 4.627708 5.612989 4.852058 21 H 4.566990 5.158227 5.485497 6.403655 5.800642 22 C 4.271977 3.874112 4.627525 5.612796 4.851907 23 H 5.158032 4.566651 5.485222 6.403354 5.800411 6 7 8 9 10 6 C 0.000000 7 H 1.099537 0.000000 8 H 1.101687 1.754093 0.000000 9 C 1.551731 2.200026 2.181191 0.000000 10 H 2.200043 2.340073 2.902114 1.099542 0.000000 11 H 2.181197 2.901729 2.283830 1.101689 1.754081 12 C 3.173343 3.330559 4.249734 2.812501 2.798613 13 H 4.037571 4.341820 5.060662 3.466239 3.518848 14 C 2.812391 2.799076 3.857500 3.173308 3.330103 15 H 3.466501 3.519618 4.393513 4.037797 4.341548 16 C 2.550701 3.317280 3.273708 1.511746 2.153618 17 H 3.527143 4.192788 4.217235 2.209641 2.485942 18 C 1.511775 2.153695 2.122838 2.550737 3.316961 19 H 2.209631 2.485955 2.581102 3.527152 4.192468 20 C 2.916720 3.845561 3.481227 2.515584 3.391212 21 H 4.000612 4.928773 4.507781 3.483985 4.296406 22 C 2.515513 3.391338 2.985235 2.916836 3.845390 23 H 3.483910 4.296511 3.824782 4.000727 4.928579 11 12 13 14 15 11 H 0.000000 12 C 3.857720 0.000000 13 H 4.393416 1.075146 0.000000 14 C 4.249780 1.392083 2.236570 0.000000 15 H 5.061069 2.236485 2.762829 1.075171 0.000000 16 C 2.122883 2.236865 2.449115 2.964739 3.676212 17 H 2.581151 2.626305 2.516272 3.698349 4.448629 18 C 3.274149 2.964303 3.675662 2.236114 2.448865 19 H 4.217562 3.697965 4.448221 2.625632 2.516067 20 C 2.985749 2.781732 2.810170 3.113277 3.431985 21 H 3.825321 3.417197 3.101594 3.891746 4.062778 22 C 3.481847 3.113250 3.431752 2.781378 2.810138 23 H 4.508457 3.891650 4.062552 3.416762 3.101405 16 17 18 19 20 16 C 0.000000 17 H 1.088657 0.000000 18 C 2.720024 3.799189 0.000000 19 H 3.799248 4.870869 1.088666 0.000000 20 C 1.388776 2.149971 2.397774 3.385877 0.000000 21 H 2.156027 2.486043 3.380495 4.280239 1.086734 22 C 2.397797 3.385878 1.388811 2.149980 1.404630 23 H 3.380515 4.280229 2.156073 2.486070 2.163756 21 22 23 21 H 0.000000 22 C 2.163747 0.000000 23 H 2.492354 1.086728 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 8 0 -1.743697 -1.153643 -0.186919 2 8 0 -1.743859 1.153594 -0.186120 3 6 0 -2.373328 -0.000251 0.383818 4 1 0 -3.438847 -0.000238 0.116539 5 1 0 -2.210824 -0.000628 1.468757 6 6 0 0.734841 0.775328 1.424763 7 1 0 -0.246004 1.169326 1.727568 8 1 0 1.448454 1.141138 2.180179 9 6 0 0.734925 -0.776403 1.424201 10 1 0 -0.246045 -1.170747 1.726168 11 1 0 1.448141 -1.142692 2.179763 12 6 0 -0.698004 -0.695717 -0.994552 13 1 0 -0.437699 -1.380853 -1.781170 14 6 0 -0.697975 0.696366 -0.993986 15 1 0 -0.438088 1.381976 -1.780365 16 6 0 1.141893 -1.360029 0.090359 17 1 0 1.005409 -2.435421 -0.010027 18 6 0 1.141131 1.359995 0.091138 19 1 0 1.004394 2.435447 -0.008350 20 6 0 2.068848 -0.701842 -0.707290 21 1 0 2.643460 -1.245337 -1.452559 22 6 0 2.068535 0.702788 -0.706857 23 1 0 2.642906 1.247016 -1.451768 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9071483 1.0594906 0.9901556 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 656.3809344990 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 8.59D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\smw415\Desktop\TS(Computational Labs)\Exercise 2\New folder (2)\vxnxxv\EXO_TS_OPT_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 0.000019 -0.006065 0.000011 Ang= 0.69 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=329173426. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.504728710 A.U. after 13 cycles NFock= 13 Conv=0.31D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 225 NBasis= 225 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 225 NOA= 41 NOB= 41 NVA= 184 NVB= 184 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=329008707. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 1.70D+02 8.45D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 3.13D+01 9.84D-01. 69 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 2.59D-01 9.01D-02. 69 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 6.00D-04 3.59D-03. 69 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 9.19D-07 1.57D-04. 55 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 1.05D-09 5.38D-06. 5 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 1.06D-12 2.23D-07. 2 vectors produced by pass 7 Test12= 1.05D-14 1.39D-09 XBig12= 8.38D-16 5.36D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 407 with 72 vectors. Isotropic polarizability for W= 0.000000 100.96 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. Calling FoFJK, ICntrl= 100127 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 8 -0.003948624 0.005649482 -0.001335771 2 8 -0.003945317 -0.005649148 -0.001335878 3 6 0.007009320 0.000004949 -0.007653962 4 1 -0.000490826 -0.000002173 0.003700041 5 1 -0.003876410 -0.000001682 0.000274329 6 6 0.000187466 0.002792729 0.004864842 7 1 0.003352522 0.000516569 -0.001853019 8 1 -0.001568002 -0.000605774 -0.001515677 9 6 0.000184258 -0.002798851 0.004862674 10 1 0.003355883 -0.000513935 -0.001848567 11 1 -0.001565512 0.000607147 -0.001515350 12 6 0.000598332 -0.009517681 0.008778664 13 1 -0.001431859 0.002886790 -0.004103541 14 6 0.000592028 0.009515630 0.008775327 15 1 -0.001429168 -0.002889489 -0.004096992 16 6 -0.008448722 0.000413711 -0.003598026 17 1 0.002405458 -0.000089315 0.000493119 18 6 -0.008432663 -0.000410530 -0.003596040 19 1 0.002400257 0.000084384 0.000489506 20 6 0.008189320 0.005907483 0.001098257 21 1 -0.000665241 -0.000149053 -0.000990749 22 6 0.008191960 -0.005900797 0.001099393 23 1 -0.000664459 0.000149556 -0.000992580 ------------------------------------------------------------------- Cartesian Forces: Max 0.009517681 RMS 0.004026553 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005606672 RMS 0.001383995 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. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 Eigenvalues --- -0.03739 0.00056 0.00113 0.00197 0.00419 Eigenvalues --- 0.00676 0.01350 0.01390 0.01434 0.01536 Eigenvalues --- 0.01740 0.01961 0.02176 0.02256 0.02339 Eigenvalues --- 0.02674 0.02832 0.03133 0.03272 0.03631 Eigenvalues --- 0.04045 0.04403 0.04513 0.04802 0.05192 Eigenvalues --- 0.05230 0.05330 0.05513 0.05973 0.06343 Eigenvalues --- 0.07385 0.07625 0.08829 0.09282 0.11175 Eigenvalues --- 0.11724 0.12217 0.12627 0.15555 0.16471 Eigenvalues --- 0.18131 0.18556 0.23229 0.24057 0.26628 Eigenvalues --- 0.26742 0.28862 0.30174 0.30217 0.31730 Eigenvalues --- 0.31907 0.32203 0.34198 0.35157 0.35194 Eigenvalues --- 0.35480 0.35593 0.35837 0.38353 0.38513 Eigenvalues --- 0.40782 0.41390 0.43609 Eigenvectors required to have negative eigenvalues: R20 R18 D57 D59 D11 1 0.55822 0.55788 -0.18078 0.18077 0.14243 D4 R17 D63 D61 D90 1 -0.14237 -0.12585 -0.11510 0.11505 -0.11202 RFO step: Lambda0=7.111260329D-04 Lambda=-3.77122383D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02888999 RMS(Int)= 0.00037859 Iteration 2 RMS(Cart)= 0.00037228 RMS(Int)= 0.00018377 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00018377 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70732 -0.00387 0.00000 -0.01460 -0.01473 2.69259 R2 2.64254 -0.00209 0.00000 -0.01077 -0.01075 2.63179 R3 2.70727 -0.00387 0.00000 -0.01458 -0.01471 2.69256 R4 2.64263 -0.00209 0.00000 -0.01081 -0.01079 2.63184 R5 2.07592 -0.00048 0.00000 0.00019 0.00019 2.07611 R6 2.07311 -0.00053 0.00000 0.00264 0.00248 2.07559 R7 4.34895 0.00151 0.00000 0.07657 0.07656 4.42552 R8 4.34875 0.00151 0.00000 0.07657 0.07656 4.42531 R9 2.07782 -0.00234 0.00000 -0.00858 -0.00859 2.06923 R10 2.08189 -0.00225 0.00000 -0.00707 -0.00707 2.07482 R11 2.93235 0.00126 0.00000 0.01150 0.01142 2.94377 R12 2.85684 0.00117 0.00000 0.00510 0.00515 2.86199 R13 2.07783 -0.00234 0.00000 -0.00859 -0.00860 2.06923 R14 2.08189 -0.00225 0.00000 -0.00707 -0.00707 2.07482 R15 2.85679 0.00117 0.00000 0.00512 0.00517 2.86196 R16 2.03173 0.00079 0.00000 0.00278 0.00278 2.03451 R17 2.63066 0.00234 0.00000 -0.00719 -0.00670 2.62395 R18 4.22706 0.00088 0.00000 0.13007 0.13022 4.35729 R19 2.03178 0.00078 0.00000 0.00274 0.00274 2.03452 R20 4.22564 0.00088 0.00000 0.13056 0.13072 4.35636 R21 2.05726 -0.00026 0.00000 -0.00057 -0.00057 2.05670 R22 2.62441 0.00561 0.00000 -0.00385 -0.00399 2.62041 R23 2.05728 -0.00026 0.00000 -0.00058 -0.00058 2.05670 R24 2.62447 0.00560 0.00000 -0.00388 -0.00403 2.62044 R25 2.05363 0.00039 0.00000 0.00140 0.00140 2.05503 R26 2.65437 -0.00453 0.00000 0.00382 0.00351 2.65788 R27 2.05362 0.00039 0.00000 0.00141 0.00141 2.05502 A1 1.87035 0.00010 0.00000 -0.00297 -0.00316 1.86719 A2 1.87036 0.00011 0.00000 -0.00297 -0.00317 1.86719 A3 1.87216 0.00157 0.00000 0.00325 0.00287 1.87503 A4 1.90642 0.00050 0.00000 0.01024 0.01015 1.91658 A5 1.90562 -0.00010 0.00000 0.01028 0.01037 1.91599 A6 1.90644 0.00050 0.00000 0.01024 0.01016 1.91659 A7 1.90565 -0.00011 0.00000 0.01027 0.01035 1.91600 A8 1.96525 -0.00218 0.00000 -0.04220 -0.04218 1.92306 A9 1.81060 -0.00016 0.00000 -0.00104 -0.00104 1.80956 A10 1.81035 -0.00016 0.00000 -0.00098 -0.00098 1.80937 A11 1.06670 -0.00022 0.00000 -0.00885 -0.00891 1.05779 A12 1.84420 -0.00013 0.00000 0.00008 0.00001 1.84421 A13 1.93743 0.00029 0.00000 0.01015 0.01000 1.94744 A14 1.92207 0.00002 0.00000 -0.00778 -0.00751 1.91456 A15 1.90949 0.00016 0.00000 -0.00222 -0.00205 1.90745 A16 1.87800 0.00004 0.00000 -0.00051 -0.00055 1.87745 A17 1.96753 -0.00038 0.00000 -0.00003 -0.00022 1.96731 A18 2.15132 0.00004 0.00000 0.00586 0.00567 2.15699 A19 1.93745 0.00029 0.00000 0.01015 0.01001 1.94746 A20 1.90950 0.00016 0.00000 -0.00222 -0.00205 1.90745 A21 1.96752 -0.00038 0.00000 -0.00004 -0.00023 1.96729 A22 1.84417 -0.00013 0.00000 0.00009 0.00002 1.84419 A23 1.92200 0.00002 0.00000 -0.00776 -0.00750 1.91450 A24 1.87809 0.00005 0.00000 -0.00052 -0.00056 1.87753 A25 2.15153 0.00003 0.00000 0.00581 0.00563 2.15716 A26 1.97679 0.00165 0.00000 0.02243 0.02188 1.99866 A27 1.90419 -0.00093 0.00000 -0.00082 -0.00110 1.90309 A28 1.81080 0.00228 0.00000 0.03463 0.03456 1.84536 A29 2.26210 -0.00235 0.00000 -0.03850 -0.03831 2.22379 A30 1.53725 0.00138 0.00000 0.00793 0.00736 1.54461 A31 1.87210 -0.00033 0.00000 -0.00676 -0.00675 1.86536 A32 1.90411 -0.00094 0.00000 -0.00079 -0.00106 1.90305 A33 1.97666 0.00165 0.00000 0.02248 0.02193 1.99860 A34 1.81084 0.00228 0.00000 0.03459 0.03450 1.84534 A35 2.26189 -0.00235 0.00000 -0.03841 -0.03822 2.22368 A36 1.87234 -0.00033 0.00000 -0.00684 -0.00683 1.86551 A37 1.53767 0.00138 0.00000 0.00773 0.00716 1.54483 A38 1.66278 -0.00129 0.00000 -0.02600 -0.02595 1.63683 A39 2.01414 0.00021 0.00000 0.00446 0.00456 2.01870 A40 2.09842 -0.00032 0.00000 -0.00016 0.00009 2.09851 A41 1.71684 0.00019 0.00000 0.01682 0.01706 1.73389 A42 1.70085 0.00289 0.00000 0.02548 0.02532 1.72618 A43 2.09310 -0.00068 0.00000 -0.01139 -0.01189 2.08121 A44 1.66320 -0.00129 0.00000 -0.02613 -0.02608 1.63713 A45 2.01408 0.00021 0.00000 0.00449 0.00459 2.01867 A46 2.09824 -0.00032 0.00000 -0.00011 0.00015 2.09839 A47 1.71684 0.00019 0.00000 0.01672 0.01696 1.73380 A48 1.70110 0.00289 0.00000 0.02539 0.02523 1.72633 A49 2.09305 -0.00068 0.00000 -0.01136 -0.01185 2.08120 A50 2.10573 -0.00009 0.00000 -0.00607 -0.00623 2.09950 A51 2.06418 -0.00013 0.00000 0.00326 0.00314 2.06732 A52 2.09491 0.00001 0.00000 -0.00303 -0.00324 2.09167 A53 2.06410 -0.00013 0.00000 0.00328 0.00316 2.06726 A54 2.10576 -0.00009 0.00000 -0.00607 -0.00623 2.09953 A55 2.09493 0.00001 0.00000 -0.00304 -0.00326 2.09168 D1 0.07750 0.00100 0.00000 0.04642 0.04661 0.12411 D2 2.14181 0.00275 0.00000 0.06596 0.06602 2.20783 D3 -1.98545 0.00030 0.00000 0.02685 0.02688 -1.95857 D4 -2.70206 0.00280 0.00000 0.01042 0.01101 -2.69105 D5 -0.04849 -0.00056 0.00000 -0.02901 -0.02903 -0.07752 D6 1.94266 -0.00022 0.00000 -0.02014 -0.02004 1.92262 D7 -0.07761 -0.00100 0.00000 -0.04636 -0.04656 -0.12416 D8 -2.14191 -0.00275 0.00000 -0.06590 -0.06596 -2.20787 D9 1.98532 -0.00030 0.00000 -0.02679 -0.02682 1.95851 D10 0.04878 0.00056 0.00000 0.02886 0.02888 0.07766 D11 2.70165 -0.00280 0.00000 -0.01024 -0.01083 2.69082 D12 -1.94262 0.00022 0.00000 0.02009 0.01999 -1.92263 D13 1.57169 0.00075 0.00000 0.00306 0.00301 1.57470 D14 0.47005 0.00102 0.00000 0.01257 0.01258 0.48264 D15 -0.47016 -0.00102 0.00000 -0.01251 -0.01253 -0.48269 D16 -1.57179 -0.00075 0.00000 -0.00300 -0.00295 -1.57475 D17 -2.59085 -0.00014 0.00000 -0.00472 -0.00475 -2.59560 D18 2.59071 0.00014 0.00000 0.00479 0.00482 2.59553 D19 -1.23147 -0.00049 0.00000 -0.02974 -0.02973 -1.26120 D20 0.48391 -0.00062 0.00000 -0.03181 -0.03179 0.45211 D21 1.23225 0.00049 0.00000 0.02956 0.02954 1.26179 D22 -0.48355 0.00063 0.00000 0.03172 0.03171 -0.45184 D23 -2.51220 0.00021 0.00000 0.02298 0.02309 -2.48911 D24 -0.44380 0.00048 0.00000 0.02573 0.02597 -0.41783 D25 1.74765 0.00022 0.00000 0.02734 0.02738 1.77503 D26 0.00056 0.00000 0.00000 -0.00013 -0.00013 0.00043 D27 -2.02796 -0.00010 0.00000 -0.00481 -0.00476 -2.03272 D28 2.16627 -0.00003 0.00000 -0.00261 -0.00251 2.16375 D29 2.02910 0.00010 0.00000 0.00453 0.00449 2.03359 D30 0.00058 0.00000 0.00000 -0.00014 -0.00014 0.00044 D31 -2.08838 0.00008 0.00000 0.00206 0.00211 -2.08628 D32 -2.16524 0.00003 0.00000 0.00236 0.00226 -2.16298 D33 2.08942 -0.00008 0.00000 -0.00232 -0.00237 2.08706 D34 0.00046 0.00000 0.00000 -0.00012 -0.00012 0.00035 D35 -0.97398 0.00098 0.00000 0.01292 0.01283 -0.96115 D36 0.80409 0.00058 0.00000 0.01940 0.01954 0.82363 D37 -2.75124 -0.00157 0.00000 -0.00089 -0.00087 -2.75211 D38 -2.97597 0.00110 0.00000 0.01714 0.01698 -2.95899 D39 -1.19790 0.00070 0.00000 0.02362 0.02369 -1.17421 D40 1.52996 -0.00145 0.00000 0.00333 0.00327 1.53323 D41 1.20026 0.00110 0.00000 0.02027 0.02004 1.22029 D42 2.97833 0.00070 0.00000 0.02675 0.02674 3.00507 D43 -0.57700 -0.00145 0.00000 0.00646 0.00633 -0.57067 D44 0.44297 -0.00048 0.00000 -0.02552 -0.02576 0.41721 D45 2.51138 -0.00021 0.00000 -0.02277 -0.02289 2.48849 D46 -1.74841 -0.00022 0.00000 -0.02714 -0.02718 -1.77559 D47 -1.20053 -0.00110 0.00000 -0.02023 -0.02000 -1.22053 D48 -2.97839 -0.00070 0.00000 -0.02688 -0.02688 -3.00527 D49 0.57621 0.00145 0.00000 -0.00625 -0.00612 0.57009 D50 0.97366 -0.00097 0.00000 -0.01288 -0.01279 0.96087 D51 -0.80420 -0.00058 0.00000 -0.01953 -0.01967 -0.82386 D52 2.75040 0.00157 0.00000 0.00111 0.00109 2.75150 D53 2.97563 -0.00109 0.00000 -0.01708 -0.01692 2.95871 D54 1.19777 -0.00070 0.00000 -0.02373 -0.02380 1.17397 D55 -1.53081 0.00145 0.00000 -0.00310 -0.00304 -1.53386 D56 -0.00018 0.00000 0.00000 0.00009 0.00009 -0.00009 D57 -2.54762 0.00247 0.00000 0.02179 0.02163 -2.52599 D58 1.95088 0.00203 0.00000 0.03641 0.03621 1.98709 D59 2.54808 -0.00247 0.00000 -0.02201 -0.02185 2.52623 D60 0.00063 0.00000 0.00000 -0.00031 -0.00031 0.00032 D61 -1.78405 -0.00044 0.00000 0.01431 0.01427 -1.76977 D62 -1.95112 -0.00203 0.00000 -0.03630 -0.03611 -1.98723 D63 1.78462 0.00044 0.00000 -0.01461 -0.01457 1.77005 D64 -0.00006 0.00000 0.00000 0.00002 0.00002 -0.00005 D65 -0.89330 0.00114 0.00000 -0.00028 -0.00030 -0.89360 D66 1.14314 0.00112 0.00000 0.00179 0.00166 1.14479 D67 -3.01327 0.00119 0.00000 0.00055 0.00066 -3.01262 D68 -2.87408 -0.00107 0.00000 -0.02784 -0.02801 -2.90209 D69 -0.83765 -0.00109 0.00000 -0.02577 -0.02604 -0.86369 D70 1.28913 -0.00102 0.00000 -0.02701 -0.02705 1.26208 D71 1.12073 0.00100 0.00000 0.01190 0.01164 1.13237 D72 -3.12603 0.00098 0.00000 0.01397 0.01361 -3.11242 D73 -0.99925 0.00105 0.00000 0.01273 0.01260 -0.98665 D74 0.89352 -0.00114 0.00000 0.00023 0.00026 0.89377 D75 -1.14294 -0.00112 0.00000 -0.00183 -0.00170 -1.14464 D76 3.01345 -0.00119 0.00000 -0.00058 -0.00069 3.01277 D77 -1.12053 -0.00100 0.00000 -0.01194 -0.01168 -1.13221 D78 3.12620 -0.00098 0.00000 -0.01400 -0.01364 3.11256 D79 0.99940 -0.00105 0.00000 -0.01275 -0.01262 0.98678 D80 2.87428 0.00107 0.00000 0.02781 0.02797 2.90225 D81 0.83783 0.00109 0.00000 0.02575 0.02602 0.86384 D82 -1.28897 0.00102 0.00000 0.02699 0.02703 -1.26194 D83 2.73885 -0.00045 0.00000 0.03792 0.03791 2.77677 D84 -0.60742 -0.00161 0.00000 0.00548 0.00535 -0.60207 D85 -1.78906 -0.00027 0.00000 0.02286 0.02285 -1.76621 D86 1.14786 -0.00142 0.00000 -0.00958 -0.00972 1.13814 D87 0.02887 0.00158 0.00000 0.05562 0.05542 0.08429 D88 2.96579 0.00042 0.00000 0.02317 0.02285 2.98864 D89 0.60782 0.00161 0.00000 -0.00564 -0.00550 0.60232 D90 -2.73855 0.00045 0.00000 -0.03805 -0.03804 -2.77660 D91 -1.14807 0.00143 0.00000 0.00962 0.00976 -1.13831 D92 1.78874 0.00027 0.00000 -0.02280 -0.02279 1.76596 D93 -2.96615 -0.00042 0.00000 -0.02296 -0.02264 -2.98879 D94 -0.02934 -0.00158 0.00000 -0.05538 -0.05518 -0.08452 D95 -0.00012 0.00000 0.00000 0.00007 0.00007 -0.00005 D96 -2.93824 0.00116 0.00000 0.03265 0.03283 -2.90542 D97 2.93810 -0.00116 0.00000 -0.03254 -0.03272 2.90539 D98 -0.00002 0.00000 0.00000 0.00004 0.00004 0.00002 Item Value Threshold Converged? Maximum Force 0.005607 0.000450 NO RMS Force 0.001384 0.000300 NO Maximum Displacement 0.119073 0.001800 NO RMS Displacement 0.028842 0.001200 NO Predicted change in Energy=-1.701375D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.801928 -1.148631 -0.232333 2 8 0 -1.802132 1.148483 -0.231431 3 6 0 -2.418903 -0.000345 0.342990 4 1 0 -3.493218 -0.000356 0.113118 5 1 0 -2.264033 -0.000763 1.430370 6 6 0 0.721522 0.778330 1.436839 7 1 0 -0.260854 1.180881 1.704966 8 1 0 1.411548 1.140750 2.210145 9 6 0 0.721641 -0.779446 1.436205 10 1 0 -0.260782 -1.182387 1.703581 11 1 0 1.411386 -1.142395 2.209517 12 6 0 -0.734018 -0.693948 -1.002006 13 1 0 -0.456158 -1.347712 -1.811012 14 6 0 -0.734078 0.694589 -1.001420 15 1 0 -0.456511 1.348965 -1.810040 16 6 0 1.169947 -1.363744 0.112848 17 1 0 1.062834 -2.442234 0.013328 18 6 0 1.169280 1.363811 0.113802 19 1 0 1.061769 2.442345 0.015179 20 6 0 2.113941 -0.702702 -0.658339 21 1 0 2.684592 -1.243479 -1.409683 22 6 0 2.113638 0.703786 -0.657837 23 1 0 2.684034 1.245351 -1.408804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.297115 0.000000 3 C 1.424858 1.424841 0.000000 4 H 2.073243 2.073238 1.098632 0.000000 5 H 2.072613 2.072607 1.098353 1.801679 0.000000 6 C 3.587076 3.047780 3.415422 4.485825 3.085542 7 H 3.399215 2.475120 2.812019 3.791764 2.341882 8 H 4.640409 4.035975 4.411431 5.454941 3.926959 9 C 3.047740 3.587108 3.415426 4.485819 3.085552 10 H 2.474679 3.398968 2.811747 3.791492 2.341771 11 H 4.035846 4.640371 4.411271 5.454748 3.926716 12 C 1.392682 2.264775 2.264716 3.055774 2.955995 13 H 2.083976 3.246185 3.210529 3.839450 3.948321 14 C 2.264786 1.392710 2.264731 3.055813 2.955990 15 H 3.246119 2.083961 3.210476 3.839373 3.948311 16 C 2.999577 3.906797 3.845994 4.858387 3.922473 17 H 3.152874 4.600129 4.265442 5.170138 4.363122 18 C 3.906437 2.999140 3.845583 4.857967 3.922124 19 H 4.599688 3.152272 4.264888 5.169554 4.362626 20 C 3.964135 4.352559 4.694960 5.703391 4.901233 21 H 4.639397 5.219238 5.537410 6.483024 5.839446 22 C 4.352489 3.963942 4.694826 5.703247 4.901123 23 H 5.219108 4.639103 5.537193 6.482783 5.839270 6 7 8 9 10 6 C 0.000000 7 H 1.094990 0.000000 8 H 1.097947 1.747497 0.000000 9 C 1.557776 2.209165 2.182226 0.000000 10 H 2.209182 2.363268 2.906933 1.094991 0.000000 11 H 2.182230 2.906642 2.283145 1.097949 1.747488 12 C 3.199088 3.326645 4.276387 2.840972 2.789753 13 H 4.056540 4.335208 5.084336 3.500651 3.523899 14 C 2.840931 2.790151 3.888049 3.199048 3.326270 15 H 3.500801 3.524457 4.437892 4.056634 4.334926 16 C 2.557834 3.325229 3.275594 1.514482 2.147162 17 H 3.537642 4.211977 4.217272 2.214917 2.489202 18 C 1.514498 2.147220 2.122053 2.557867 3.324996 19 H 2.214911 2.489177 2.575727 3.537646 4.211712 20 C 2.919257 3.843533 3.481361 2.516249 3.383501 21 H 4.005501 4.924856 4.517560 3.488207 4.286184 22 C 2.516190 3.383589 2.984827 2.919357 3.843412 23 H 3.488158 4.286267 3.837572 4.005605 4.924713 11 12 13 14 15 11 H 0.000000 12 C 3.888154 0.000000 13 H 4.437852 1.076617 0.000000 14 C 4.276404 1.388537 2.214424 0.000000 15 H 5.084560 2.214367 2.696677 1.076623 0.000000 16 C 2.122100 2.305776 2.519069 3.017223 3.701574 17 H 2.575717 2.704826 2.614102 3.754765 4.472837 18 C 3.275928 3.016942 3.701258 2.305287 2.518846 19 H 4.217548 3.754444 4.472539 2.704291 2.613825 20 C 2.985216 2.868633 2.889654 3.190821 3.484677 21 H 3.837953 3.486413 3.168002 3.950960 4.092380 22 C 3.481847 3.190808 3.484581 2.868383 2.889549 23 H 4.518098 3.950879 4.092255 3.486085 3.167767 16 17 18 19 20 16 C 0.000000 17 H 1.088356 0.000000 18 C 2.727555 3.808859 0.000000 19 H 3.808878 4.884579 1.088357 0.000000 20 C 1.386662 2.140546 2.399804 3.384082 0.000000 21 H 2.150980 2.468213 3.378629 4.271894 1.087474 22 C 2.399831 3.384094 1.386676 2.140553 1.406488 23 H 3.378648 4.271889 2.151009 2.468252 2.164050 21 22 23 21 H 0.000000 22 C 2.164047 0.000000 23 H 2.488830 1.087472 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 8 0 -1.795791 -1.148565 -0.183435 2 8 0 -1.795851 1.148550 -0.182895 3 6 0 -2.396895 -0.000152 0.408207 4 1 0 -3.477042 -0.000140 0.207524 5 1 0 -2.212623 -0.000407 1.490993 6 6 0 0.772052 0.778520 1.416453 7 1 0 -0.202679 1.181169 1.711030 8 1 0 1.482793 1.141025 2.170724 9 6 0 0.772073 -0.779256 1.416066 10 1 0 -0.202767 -1.182099 1.710023 11 1 0 1.482496 -1.142120 2.170467 12 6 0 -0.749100 -0.694064 -0.981828 13 1 0 -0.493293 -1.347972 -1.797960 14 6 0 -0.749073 0.694473 -0.981464 15 1 0 -0.493481 1.348705 -1.797412 16 6 0 1.184333 -1.363789 0.081144 17 1 0 1.074508 -2.442289 -0.015265 18 6 0 1.183834 1.363766 0.081677 19 1 0 1.073746 2.442290 -0.014169 20 6 0 2.107123 -0.702923 -0.715440 21 1 0 2.657182 -1.243851 -1.481881 22 6 0 2.106907 0.703565 -0.715156 23 1 0 2.656776 1.244979 -1.481387 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9117342 1.0229803 0.9574471 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 651.9311132712 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 9.72D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\smw415\Desktop\TS(Computational Labs)\Exercise 2\New folder (2)\vxnxxv\EXO_TS_OPT_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 0.000060 -0.005443 0.000016 Ang= 0.62 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=329173426. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.506491298 A.U. after 12 cycles NFock= 12 Conv=0.96D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 225 NBasis= 225 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 225 NOA= 41 NOB= 41 NVA= 184 NVB= 184 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=329008707. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 1.77D+02 8.70D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 3.26D+01 1.05D+00. 69 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 2.69D-01 9.56D-02. 69 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 6.57D-04 3.91D-03. 69 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 1.01D-06 1.80D-04. 55 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 1.17D-09 5.78D-06. 4 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 1.21D-12 2.35D-07. 2 vectors produced by pass 7 Test12= 1.05D-14 1.39D-09 XBig12= 9.72D-16 6.03D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 406 with 72 vectors. Isotropic polarizability for W= 0.000000 101.83 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. Calling FoFJK, ICntrl= 100127 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 8 -0.000881661 0.000053682 -0.000457160 2 8 -0.000881627 -0.000053267 -0.000457095 3 6 0.000090007 -0.000000003 -0.000339865 4 1 -0.000069250 -0.000000213 0.000298348 5 1 -0.000408537 -0.000000997 0.000259317 6 6 0.000285287 -0.000073582 0.000362411 7 1 0.000234523 0.000233698 -0.000392919 8 1 -0.000026171 0.000002297 0.000024446 9 6 0.000285513 0.000072196 0.000360896 10 1 0.000235367 -0.000232536 -0.000389580 11 1 -0.000024719 -0.000002287 0.000023221 12 6 0.000269930 -0.000904185 0.000875526 13 1 -0.000153567 0.000326602 -0.000399325 14 6 0.000266299 0.000902826 0.000874492 15 1 -0.000151602 -0.000325996 -0.000398980 16 6 -0.000646445 0.000009555 -0.000470376 17 1 0.000311033 -0.000066115 0.000263602 18 6 -0.000642323 -0.000006861 -0.000467271 19 1 0.000310403 0.000065955 0.000262712 20 6 0.000923076 0.000082285 0.000216944 21 1 -0.000124717 0.000020293 -0.000132395 22 6 0.000923844 -0.000083143 0.000215453 23 1 -0.000124665 -0.000020203 -0.000132402 ------------------------------------------------------------------- Cartesian Forces: Max 0.000923844 RMS 0.000395054 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000516319 RMS 0.000162193 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. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 Eigenvalues --- -0.03213 0.00072 0.00119 0.00182 0.00451 Eigenvalues --- 0.00563 0.01279 0.01370 0.01436 0.01584 Eigenvalues --- 0.01678 0.01884 0.02089 0.02172 0.02216 Eigenvalues --- 0.02549 0.02666 0.03070 0.03252 0.03619 Eigenvalues --- 0.03952 0.04147 0.04567 0.04642 0.04935 Eigenvalues --- 0.05144 0.05204 0.05667 0.05859 0.06334 Eigenvalues --- 0.06882 0.07143 0.08811 0.09243 0.11147 Eigenvalues --- 0.11740 0.12297 0.12588 0.15419 0.16401 Eigenvalues --- 0.18280 0.18691 0.23233 0.24147 0.26825 Eigenvalues --- 0.27522 0.29629 0.30060 0.30885 0.31962 Eigenvalues --- 0.32435 0.32856 0.34502 0.35266 0.35295 Eigenvalues --- 0.35458 0.35539 0.36523 0.38109 0.38292 Eigenvalues --- 0.41157 0.41669 0.43881 Eigenvectors required to have negative eigenvalues: R20 R18 D57 D59 D11 1 0.56386 0.56366 -0.17268 0.17267 0.14505 D4 D63 D61 R17 D89 1 -0.14502 -0.11649 0.11645 -0.11526 -0.11117 RFO step: Lambda0=9.589284744D-08 Lambda=-1.45237072D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00672871 RMS(Int)= 0.00005968 Iteration 2 RMS(Cart)= 0.00005214 RMS(Int)= 0.00003355 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003355 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69259 -0.00005 0.00000 0.00004 0.00001 2.69260 R2 2.63179 0.00026 0.00000 0.00031 0.00036 2.63215 R3 2.69256 -0.00005 0.00000 0.00007 0.00004 2.69260 R4 2.63184 0.00026 0.00000 0.00026 0.00031 2.63215 R5 2.07611 0.00001 0.00000 -0.00086 -0.00086 2.07525 R6 2.07559 0.00012 0.00000 0.00129 0.00130 2.07689 R7 4.42552 0.00042 0.00000 0.00289 0.00287 4.42839 R8 4.42531 0.00042 0.00000 0.00303 0.00302 4.42832 R9 2.06923 0.00008 0.00000 -0.00028 -0.00031 2.06892 R10 2.07482 0.00000 0.00000 0.00001 0.00001 2.07483 R11 2.94377 0.00001 0.00000 -0.00012 -0.00014 2.94363 R12 2.86199 0.00006 0.00000 0.00069 0.00066 2.86265 R13 2.06923 0.00008 0.00000 -0.00028 -0.00032 2.06892 R14 2.07482 0.00000 0.00000 0.00001 0.00001 2.07483 R15 2.86196 0.00006 0.00000 0.00071 0.00069 2.86265 R16 2.03451 0.00006 0.00000 0.00037 0.00037 2.03488 R17 2.62395 0.00046 0.00000 0.00197 0.00205 2.62600 R18 4.35729 0.00045 0.00000 0.01158 0.01160 4.36889 R19 2.03452 0.00006 0.00000 0.00035 0.00035 2.03488 R20 4.35636 0.00045 0.00000 0.01237 0.01239 4.36875 R21 2.05670 0.00001 0.00000 0.00009 0.00009 2.05678 R22 2.62041 0.00052 0.00000 0.00043 0.00043 2.62084 R23 2.05670 0.00001 0.00000 0.00008 0.00008 2.05678 R24 2.62044 0.00052 0.00000 0.00041 0.00041 2.62084 R25 2.05503 0.00002 0.00000 0.00006 0.00006 2.05509 R26 2.65788 -0.00006 0.00000 0.00080 0.00079 2.65867 R27 2.05502 0.00002 0.00000 0.00007 0.00007 2.05509 A1 1.86719 -0.00002 0.00000 -0.00104 -0.00120 1.86599 A2 1.86719 -0.00002 0.00000 -0.00104 -0.00120 1.86599 A3 1.87503 0.00018 0.00000 -0.00127 -0.00145 1.87358 A4 1.91658 0.00000 0.00000 0.00027 0.00030 1.91688 A5 1.91599 -0.00009 0.00000 0.00216 0.00225 1.91824 A6 1.91659 0.00000 0.00000 0.00026 0.00029 1.91688 A7 1.91600 -0.00009 0.00000 0.00215 0.00224 1.91824 A8 1.92306 -0.00001 0.00000 -0.00349 -0.00354 1.91953 A9 1.80956 0.00005 0.00000 0.01270 0.01267 1.82223 A10 1.80937 0.00005 0.00000 0.01286 0.01283 1.82220 A11 1.05779 -0.00011 0.00000 0.00125 0.00124 1.05903 A12 1.84421 0.00001 0.00000 0.00032 0.00033 1.84454 A13 1.94744 -0.00001 0.00000 0.00211 0.00211 1.94955 A14 1.91456 -0.00001 0.00000 -0.00409 -0.00411 1.91045 A15 1.90745 0.00000 0.00000 0.00027 0.00026 1.90770 A16 1.87745 -0.00002 0.00000 0.00131 0.00133 1.87877 A17 1.96731 0.00003 0.00000 0.00011 0.00011 1.96742 A18 2.15699 0.00012 0.00000 -0.00200 -0.00201 2.15498 A19 1.94746 -0.00001 0.00000 0.00209 0.00209 1.94955 A20 1.90745 0.00000 0.00000 0.00026 0.00025 1.90770 A21 1.96729 0.00003 0.00000 0.00013 0.00013 1.96742 A22 1.84419 0.00001 0.00000 0.00034 0.00034 1.84454 A23 1.91450 -0.00001 0.00000 -0.00403 -0.00406 1.91044 A24 1.87753 -0.00002 0.00000 0.00125 0.00126 1.87879 A25 2.15716 0.00012 0.00000 -0.00213 -0.00214 2.15502 A26 1.99866 0.00009 0.00000 -0.00059 -0.00065 1.99801 A27 1.90309 -0.00009 0.00000 -0.00084 -0.00093 1.90216 A28 1.84536 0.00036 0.00000 0.01799 0.01801 1.86337 A29 2.22379 -0.00022 0.00000 -0.00745 -0.00745 2.21634 A30 1.54461 0.00011 0.00000 -0.00044 -0.00047 1.54414 A31 1.86536 -0.00006 0.00000 -0.00088 -0.00089 1.86447 A32 1.90305 -0.00009 0.00000 -0.00080 -0.00089 1.90216 A33 1.99860 0.00009 0.00000 -0.00054 -0.00059 1.99801 A34 1.84534 0.00036 0.00000 0.01800 0.01802 1.86337 A35 2.22368 -0.00022 0.00000 -0.00735 -0.00735 2.21632 A36 1.86551 -0.00006 0.00000 -0.00101 -0.00102 1.86449 A37 1.54483 0.00011 0.00000 -0.00063 -0.00067 1.54416 A38 1.63683 -0.00018 0.00000 -0.00141 -0.00142 1.63541 A39 2.01870 0.00001 0.00000 -0.00173 -0.00173 2.01697 A40 2.09851 -0.00006 0.00000 -0.00036 -0.00036 2.09815 A41 1.73389 0.00004 0.00000 0.00582 0.00582 1.73971 A42 1.72618 0.00037 0.00000 0.00273 0.00274 1.72892 A43 2.08121 -0.00006 0.00000 -0.00103 -0.00105 2.08016 A44 1.63713 -0.00018 0.00000 -0.00166 -0.00167 1.63546 A45 2.01867 0.00001 0.00000 -0.00171 -0.00170 2.01697 A46 2.09839 -0.00006 0.00000 -0.00026 -0.00026 2.09813 A47 1.73380 0.00004 0.00000 0.00590 0.00589 1.73969 A48 1.72633 0.00037 0.00000 0.00260 0.00261 1.72894 A49 2.08120 -0.00006 0.00000 -0.00102 -0.00105 2.08015 A50 2.09950 0.00002 0.00000 -0.00032 -0.00032 2.09918 A51 2.06732 -0.00005 0.00000 -0.00006 -0.00006 2.06726 A52 2.09167 0.00001 0.00000 -0.00047 -0.00047 2.09120 A53 2.06726 -0.00005 0.00000 -0.00001 -0.00001 2.06725 A54 2.09953 0.00002 0.00000 -0.00035 -0.00035 2.09918 A55 2.09168 0.00001 0.00000 -0.00047 -0.00048 2.09120 D1 0.12411 0.00023 0.00000 0.03354 0.03356 0.15767 D2 2.20783 0.00034 0.00000 0.03326 0.03322 2.24105 D3 -1.95857 0.00028 0.00000 0.03049 0.03046 -1.92811 D4 -2.69105 0.00027 0.00000 -0.00521 -0.00518 -2.69623 D5 -0.07752 -0.00013 0.00000 -0.02099 -0.02100 -0.09852 D6 1.92262 -0.00007 0.00000 -0.01326 -0.01321 1.90941 D7 -0.12416 -0.00023 0.00000 -0.03350 -0.03352 -0.15768 D8 -2.20787 -0.00034 0.00000 -0.03322 -0.03318 -2.24105 D9 1.95851 -0.00028 0.00000 -0.03044 -0.03041 1.92810 D10 0.07766 0.00013 0.00000 0.02087 0.02087 0.09854 D11 2.69082 -0.00027 0.00000 0.00542 0.00538 2.69620 D12 -1.92263 0.00006 0.00000 0.01326 0.01322 -1.90941 D13 1.57470 0.00001 0.00000 0.00308 0.00308 1.57777 D14 0.48264 0.00011 0.00000 -0.00200 -0.00211 0.48053 D15 -0.48269 -0.00011 0.00000 0.00205 0.00215 -0.48053 D16 -1.57475 -0.00001 0.00000 -0.00303 -0.00303 -1.57777 D17 -2.59560 -0.00005 0.00000 0.00257 0.00263 -2.59298 D18 2.59553 0.00005 0.00000 -0.00250 -0.00255 2.59297 D19 -1.26120 -0.00015 0.00000 -0.01077 -0.01077 -1.27197 D20 0.45211 -0.00013 0.00000 -0.00243 -0.00241 0.44970 D21 1.26179 0.00015 0.00000 0.01026 0.01027 1.27206 D22 -0.45184 0.00013 0.00000 0.00220 0.00218 -0.44966 D23 -2.48911 0.00011 0.00000 0.00053 0.00051 -2.48860 D24 -0.41783 0.00011 0.00000 0.00217 0.00215 -0.41568 D25 1.77503 0.00013 0.00000 0.00080 0.00077 1.77580 D26 0.00043 0.00000 0.00000 -0.00036 -0.00036 0.00007 D27 -2.03272 -0.00001 0.00000 -0.00216 -0.00217 -2.03489 D28 2.16375 0.00000 0.00000 -0.00399 -0.00401 2.15974 D29 2.03359 0.00001 0.00000 0.00144 0.00145 2.03504 D30 0.00044 0.00000 0.00000 -0.00036 -0.00036 0.00007 D31 -2.08628 0.00001 0.00000 -0.00219 -0.00220 -2.08848 D32 -2.16298 0.00000 0.00000 0.00335 0.00337 -2.15961 D33 2.08706 -0.00001 0.00000 0.00154 0.00155 2.08861 D34 0.00035 0.00000 0.00000 -0.00029 -0.00029 0.00006 D35 -0.96115 0.00015 0.00000 0.00212 0.00213 -0.95902 D36 0.82363 0.00012 0.00000 0.00761 0.00761 0.83124 D37 -2.75211 -0.00016 0.00000 0.00014 0.00014 -2.75197 D38 -2.95899 0.00015 0.00000 0.00312 0.00313 -2.95586 D39 -1.17421 0.00012 0.00000 0.00861 0.00861 -1.16560 D40 1.53323 -0.00016 0.00000 0.00114 0.00114 1.53437 D41 1.22029 0.00015 0.00000 0.00184 0.00185 1.22214 D42 3.00507 0.00011 0.00000 0.00733 0.00733 3.01240 D43 -0.57067 -0.00017 0.00000 -0.00015 -0.00014 -0.57081 D44 0.41721 -0.00011 0.00000 -0.00165 -0.00163 0.41558 D45 2.48849 -0.00011 0.00000 -0.00001 0.00001 2.48850 D46 -1.77559 -0.00013 0.00000 -0.00032 -0.00030 -1.77589 D47 -1.22053 -0.00015 0.00000 -0.00165 -0.00166 -1.22219 D48 -3.00527 -0.00011 0.00000 -0.00717 -0.00717 -3.01244 D49 0.57009 0.00017 0.00000 0.00063 0.00062 0.57071 D50 0.96087 -0.00015 0.00000 -0.00190 -0.00191 0.95896 D51 -0.82386 -0.00012 0.00000 -0.00742 -0.00743 -0.83129 D52 2.75150 0.00016 0.00000 0.00037 0.00037 2.75187 D53 2.95871 -0.00015 0.00000 -0.00289 -0.00290 2.95580 D54 1.17397 -0.00012 0.00000 -0.00842 -0.00842 1.16555 D55 -1.53386 0.00016 0.00000 -0.00062 -0.00062 -1.53448 D56 -0.00009 0.00000 0.00000 0.00008 0.00008 -0.00001 D57 -2.52599 0.00034 0.00000 0.01500 0.01499 -2.51100 D58 1.98709 0.00034 0.00000 0.02011 0.02012 2.00721 D59 2.52623 -0.00034 0.00000 -0.01521 -0.01520 2.51103 D60 0.00032 0.00000 0.00000 -0.00029 -0.00029 0.00004 D61 -1.76977 0.00000 0.00000 0.00483 0.00484 -1.76494 D62 -1.98723 -0.00034 0.00000 -0.01999 -0.02000 -2.00723 D63 1.77005 0.00000 0.00000 -0.00507 -0.00508 1.76497 D64 -0.00005 0.00000 0.00000 0.00004 0.00004 -0.00001 D65 -0.89360 0.00001 0.00000 -0.00662 -0.00662 -0.90022 D66 1.14479 -0.00001 0.00000 -0.00778 -0.00779 1.13700 D67 -3.01262 0.00005 0.00000 -0.00641 -0.00640 -3.01902 D68 -2.90209 -0.00016 0.00000 -0.00772 -0.00773 -2.90981 D69 -0.86369 -0.00018 0.00000 -0.00888 -0.00890 -0.87259 D70 1.26208 -0.00012 0.00000 -0.00750 -0.00751 1.25457 D71 1.13237 0.00005 0.00000 0.00057 0.00057 1.13294 D72 -3.11242 0.00003 0.00000 -0.00059 -0.00060 -3.11302 D73 -0.98665 0.00009 0.00000 0.00078 0.00079 -0.98586 D74 0.89377 -0.00001 0.00000 0.00647 0.00647 0.90025 D75 -1.14464 0.00001 0.00000 0.00765 0.00766 -1.13698 D76 3.01277 -0.00005 0.00000 0.00628 0.00628 3.01904 D77 -1.13221 -0.00005 0.00000 -0.00071 -0.00070 -1.13292 D78 3.11256 -0.00003 0.00000 0.00047 0.00048 3.11304 D79 0.98678 -0.00009 0.00000 -0.00090 -0.00090 0.98588 D80 2.90225 0.00016 0.00000 0.00757 0.00759 2.90984 D81 0.86384 0.00018 0.00000 0.00876 0.00877 0.87261 D82 -1.26194 0.00012 0.00000 0.00739 0.00739 -1.25455 D83 2.77677 -0.00002 0.00000 0.00358 0.00359 2.78035 D84 -0.60207 -0.00015 0.00000 -0.00047 -0.00047 -0.60254 D85 -1.76621 -0.00002 0.00000 0.00351 0.00351 -1.76270 D86 1.13814 -0.00015 0.00000 -0.00055 -0.00055 1.13759 D87 0.08429 0.00025 0.00000 0.01182 0.01182 0.09611 D88 2.98864 0.00012 0.00000 0.00777 0.00776 2.99640 D89 0.60232 0.00015 0.00000 0.00026 0.00026 0.60258 D90 -2.77660 0.00002 0.00000 -0.00373 -0.00373 -2.78033 D91 -1.13831 0.00015 0.00000 0.00069 0.00069 -1.13762 D92 1.76596 0.00002 0.00000 -0.00330 -0.00330 1.76266 D93 -2.98879 -0.00012 0.00000 -0.00763 -0.00763 -2.99642 D94 -0.08452 -0.00025 0.00000 -0.01162 -0.01162 -0.09614 D95 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 D96 -2.90542 0.00013 0.00000 0.00400 0.00400 -2.90142 D97 2.90539 -0.00013 0.00000 -0.00397 -0.00397 2.90142 D98 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00001 Item Value Threshold Converged? Maximum Force 0.000516 0.000450 NO RMS Force 0.000162 0.000300 YES Maximum Displacement 0.034702 0.001800 NO RMS Displacement 0.006717 0.001200 NO Predicted change in Energy=-7.346718D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.820233 -1.148077 -0.247582 2 8 0 -1.820495 1.147837 -0.246659 3 6 0 -2.428270 -0.000423 0.338437 4 1 0 -3.505758 -0.000462 0.126283 5 1 0 -2.259337 -0.000842 1.424419 6 6 0 0.726090 0.778341 1.438835 7 1 0 -0.256244 1.182950 1.703313 8 1 0 1.414777 1.141053 2.213206 9 6 0 0.726261 -0.779360 1.438206 10 1 0 -0.256003 -1.184401 1.702285 11 1 0 1.414971 -1.142548 2.212334 12 6 0 -0.738565 -0.694505 -0.998820 13 1 0 -0.457247 -1.341988 -1.811929 14 6 0 -0.738716 0.695114 -0.998256 15 1 0 -0.457567 1.343305 -1.810861 16 6 0 1.173925 -1.363974 0.114354 17 1 0 1.072534 -2.443470 0.019350 18 6 0 1.173546 1.364126 0.115428 19 1 0 1.071869 2.443671 0.021292 20 6 0 2.118219 -0.702940 -0.656881 21 1 0 2.686037 -1.243306 -1.410711 22 6 0 2.118028 0.703965 -0.656327 23 1 0 2.685694 1.245080 -1.409735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.295914 0.000000 3 C 1.424863 1.424861 0.000000 4 H 2.073112 2.073110 1.098176 0.000000 5 H 2.074741 2.074741 1.099043 1.799645 0.000000 6 C 3.610934 3.076120 3.430355 4.498651 3.085468 7 H 3.418441 2.500101 2.825058 3.800898 2.343401 8 H 4.664856 4.064231 4.425691 5.465343 3.927496 9 C 3.076112 3.610932 3.430350 4.498646 3.085463 10 H 2.500023 3.418384 2.825001 3.800842 2.343367 11 H 4.064205 4.664842 4.425657 5.465304 3.927447 12 C 1.392872 2.265070 2.263870 3.066743 2.943808 13 H 2.083870 3.241565 3.210732 3.853541 3.939563 14 C 2.265071 1.392876 2.263871 3.066747 2.943808 15 H 3.241556 2.083869 3.210725 3.853532 3.939562 16 C 3.023672 3.925058 3.858146 4.874294 3.919400 17 H 3.180785 4.619293 4.280879 5.190422 4.363716 18 C 3.925003 3.023602 3.858083 4.874228 3.919347 19 H 4.619221 3.180685 4.280789 5.190325 4.363639 20 C 3.984605 4.371170 4.706883 5.721533 4.897730 21 H 4.654933 5.232726 5.546207 6.499642 5.834245 22 C 4.371159 3.984572 4.706861 5.721509 4.897713 23 H 5.232702 4.654883 5.546170 6.499600 5.834217 6 7 8 9 10 6 C 0.000000 7 H 1.094823 0.000000 8 H 1.097953 1.747587 0.000000 9 C 1.557701 2.210489 2.182353 0.000000 10 H 2.210490 2.367351 2.908656 1.094823 0.000000 11 H 2.182355 2.908609 2.283601 1.097953 1.747585 12 C 3.202601 3.325507 4.280568 2.844646 2.787263 13 H 4.057530 4.332741 5.086421 3.504372 3.523498 14 C 2.844644 2.787336 3.892285 3.202590 3.325434 15 H 3.504390 3.523587 4.442937 4.057535 4.332680 16 C 2.558187 3.325207 3.276942 1.514847 2.144404 17 H 3.537658 4.213349 4.216508 2.214118 2.486471 18 C 1.514849 2.144412 2.123352 2.558190 3.325163 19 H 2.214117 2.486463 2.572719 3.537658 4.213299 20 C 2.919631 3.842548 3.483179 2.516501 3.381479 21 H 4.006041 4.923504 4.520403 3.488882 4.283668 22 C 2.516491 3.381493 2.986608 2.919647 3.842525 23 H 3.488874 4.283681 3.840800 4.006058 4.923476 11 12 13 14 15 11 H 0.000000 12 C 3.892296 0.000000 13 H 4.442936 1.076810 0.000000 14 C 4.280568 1.389619 2.211577 0.000000 15 H 5.086449 2.211570 2.685293 1.076811 0.000000 16 C 2.123360 2.311918 2.524237 3.022572 3.701024 17 H 2.572711 2.715811 2.628132 3.763889 4.475550 18 C 3.276998 3.022528 3.700979 2.311842 2.524193 19 H 4.216557 3.763834 4.475501 2.715723 2.628072 20 C 2.986672 2.877188 2.894054 3.198933 3.486182 21 H 3.840862 3.492669 3.170323 3.956833 4.090590 22 C 3.483263 3.198928 3.486170 2.877148 2.894027 23 H 4.520496 3.956815 4.090569 3.492615 3.170274 16 17 18 19 20 16 C 0.000000 17 H 1.088401 0.000000 18 C 2.728100 3.810147 0.000000 19 H 3.810149 4.887141 1.088401 0.000000 20 C 1.386888 2.140137 2.400340 3.384661 0.000000 21 H 2.151015 2.467561 3.378674 4.271999 1.087508 22 C 2.400344 3.384663 1.386891 2.140139 1.406906 23 H 3.378676 4.271998 2.151020 2.467567 2.164162 21 22 23 21 H 0.000000 22 C 2.164162 0.000000 23 H 2.488386 1.087507 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 8 0 -1.812779 -1.147958 -0.187240 2 8 0 -1.812786 1.147956 -0.187161 3 6 0 -2.401640 -0.000022 0.417509 4 1 0 -3.485365 -0.000020 0.239942 5 1 0 -2.198045 -0.000061 1.497530 6 6 0 0.786392 0.778799 1.416121 7 1 0 -0.186937 1.183613 1.711747 8 1 0 1.499540 1.141719 2.167924 9 6 0 0.786389 -0.778903 1.416065 10 1 0 -0.186961 -1.183738 1.711589 11 1 0 1.499481 -1.141882 2.167893 12 6 0 -0.755659 -0.694781 -0.972873 13 1 0 -0.500567 -1.342594 -1.794328 14 6 0 -0.755655 0.694838 -0.972820 15 1 0 -0.500588 1.342699 -1.794245 16 6 0 1.191406 -1.364052 0.078782 17 1 0 1.086920 -2.443572 -0.012528 18 6 0 1.191329 1.364048 0.078857 19 1 0 1.086799 2.443570 -0.012377 20 6 0 2.110603 -0.703406 -0.722518 21 1 0 2.653956 -1.244111 -1.493931 22 6 0 2.110568 0.703500 -0.722480 23 1 0 2.653889 1.244275 -1.493866 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9116588 1.0149298 0.9504499 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.8931298738 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.00D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\smw415\Desktop\TS(Computational Labs)\Exercise 2\New folder (2)\vxnxxv\EXO_TS_OPT_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000105 -0.001838 0.000022 Ang= 0.21 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=329173426. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.506564990 A.U. after 10 cycles NFock= 10 Conv=0.71D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 225 NBasis= 225 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 225 NOA= 41 NOB= 41 NVA= 184 NVB= 184 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=329008707. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 1.79D+02 8.76D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 3.30D+01 1.08D+00. 69 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 2.75D-01 9.57D-02. 69 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 6.79D-04 3.91D-03. 69 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 1.05D-06 1.85D-04. 55 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 1.22D-09 5.92D-06. 4 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 1.28D-12 2.43D-07. 2 vectors produced by pass 7 Test12= 1.05D-14 1.39D-09 XBig12= 1.05D-15 6.31D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 406 with 72 vectors. Isotropic polarizability for W= 0.000000 102.06 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. Calling FoFJK, ICntrl= 100127 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 8 -0.000021944 -0.000001162 0.000014256 2 8 -0.000021791 0.000001064 0.000014094 3 6 -0.000018704 -0.000000124 -0.000034526 4 1 0.000000761 -0.000000082 -0.000005411 5 1 0.000016553 0.000000027 -0.000022957 6 6 0.000011929 -0.000003195 0.000010336 7 1 -0.000001907 0.000002859 0.000005725 8 1 0.000002445 0.000001707 -0.000002237 9 6 0.000012098 0.000003000 0.000009910 10 1 -0.000001906 -0.000003111 0.000006349 11 1 0.000002624 -0.000001607 -0.000002356 12 6 -0.000021947 0.000012700 0.000000918 13 1 0.000004654 0.000003898 -0.000002393 14 6 -0.000021776 -0.000012605 0.000000941 15 1 0.000004478 -0.000003914 -0.000002446 16 6 0.000025805 -0.000007014 -0.000000382 17 1 0.000001251 -0.000000634 0.000003984 18 6 0.000026604 0.000007638 -0.000000522 19 1 0.000001364 0.000000619 0.000004024 20 6 0.000000622 -0.000012941 0.000002581 21 1 -0.000000992 0.000000298 -0.000001314 22 6 0.000000729 0.000012878 0.000002719 23 1 -0.000000951 -0.000000299 -0.000001292 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034526 RMS 0.000010500 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000031281 RMS 0.000005882 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. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 Eigenvalues --- -0.03201 0.00087 0.00113 0.00179 0.00433 Eigenvalues --- 0.00517 0.01271 0.01370 0.01440 0.01592 Eigenvalues --- 0.01683 0.01854 0.02075 0.02140 0.02219 Eigenvalues --- 0.02551 0.02656 0.03057 0.03247 0.03609 Eigenvalues --- 0.03929 0.04118 0.04559 0.04610 0.04893 Eigenvalues --- 0.05119 0.05192 0.05674 0.05846 0.06330 Eigenvalues --- 0.06774 0.07099 0.08788 0.09229 0.11151 Eigenvalues --- 0.11733 0.12330 0.12571 0.15393 0.16270 Eigenvalues --- 0.18241 0.18666 0.23209 0.24162 0.26766 Eigenvalues --- 0.27519 0.29609 0.29932 0.30744 0.32053 Eigenvalues --- 0.32434 0.32848 0.34467 0.35258 0.35280 Eigenvalues --- 0.35451 0.35520 0.36476 0.38068 0.38245 Eigenvalues --- 0.41096 0.41564 0.43798 Eigenvectors required to have negative eigenvalues: R20 R18 D57 D59 D11 1 0.56515 0.56513 -0.16938 0.16938 0.14473 D4 D63 D61 R17 D89 1 -0.14472 -0.11797 0.11797 -0.11505 -0.11068 RFO step: Lambda0=4.174195752D-08 Lambda=-1.80000174D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00038602 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69260 -0.00002 0.00000 -0.00005 -0.00005 2.69256 R2 2.63215 0.00001 0.00000 0.00001 0.00001 2.63216 R3 2.69260 -0.00002 0.00000 -0.00004 -0.00004 2.69256 R4 2.63215 0.00001 0.00000 0.00000 0.00000 2.63216 R5 2.07525 0.00000 0.00000 -0.00001 -0.00001 2.07524 R6 2.07689 0.00000 0.00000 -0.00005 -0.00005 2.07684 R7 4.42839 0.00001 0.00000 0.00226 0.00226 4.43065 R8 4.42832 0.00001 0.00000 0.00233 0.00233 4.43065 R9 2.06892 0.00001 0.00000 0.00003 0.00003 2.06895 R10 2.07483 0.00000 0.00000 0.00000 0.00000 2.07483 R11 2.94363 0.00000 0.00000 -0.00001 -0.00001 2.94362 R12 2.86265 0.00000 0.00000 0.00004 0.00004 2.86269 R13 2.06892 0.00001 0.00000 0.00003 0.00003 2.06895 R14 2.07483 0.00000 0.00000 0.00000 0.00000 2.07483 R15 2.86265 0.00000 0.00000 0.00005 0.00005 2.86269 R16 2.03488 0.00000 0.00000 0.00001 0.00001 2.03489 R17 2.62600 0.00000 0.00000 0.00013 0.00013 2.62613 R18 4.36889 0.00003 0.00000 -0.00036 -0.00036 4.36853 R19 2.03488 0.00000 0.00000 0.00001 0.00001 2.03489 R20 4.36875 0.00003 0.00000 -0.00023 -0.00023 4.36852 R21 2.05678 0.00000 0.00000 0.00000 0.00000 2.05678 R22 2.62084 0.00000 0.00000 0.00008 0.00008 2.62092 R23 2.05678 0.00000 0.00000 0.00000 0.00000 2.05678 R24 2.62084 0.00000 0.00000 0.00008 0.00008 2.62092 R25 2.05509 0.00000 0.00000 0.00000 0.00000 2.05509 R26 2.65867 0.00001 0.00000 -0.00004 -0.00004 2.65862 R27 2.05509 0.00000 0.00000 0.00000 0.00000 2.05509 A1 1.86599 -0.00001 0.00000 -0.00003 -0.00003 1.86596 A2 1.86599 -0.00001 0.00000 -0.00003 -0.00003 1.86596 A3 1.87358 0.00002 0.00000 0.00005 0.00005 1.87364 A4 1.91688 0.00000 0.00000 0.00003 0.00003 1.91690 A5 1.91824 -0.00001 0.00000 -0.00012 -0.00012 1.91812 A6 1.91688 0.00000 0.00000 0.00002 0.00002 1.91690 A7 1.91824 -0.00001 0.00000 -0.00012 -0.00012 1.91812 A8 1.91953 0.00001 0.00000 0.00013 0.00013 1.91966 A9 1.82223 0.00002 0.00000 0.00043 0.00043 1.82266 A10 1.82220 0.00002 0.00000 0.00046 0.00046 1.82266 A11 1.05903 0.00000 0.00000 -0.00062 -0.00062 1.05840 A12 1.84454 0.00000 0.00000 0.00001 0.00001 1.84455 A13 1.94955 0.00000 0.00000 -0.00002 -0.00002 1.94953 A14 1.91045 0.00000 0.00000 0.00004 0.00004 1.91049 A15 1.90770 0.00000 0.00000 0.00002 0.00002 1.90772 A16 1.87877 0.00000 0.00000 -0.00003 -0.00003 1.87875 A17 1.96742 0.00000 0.00000 -0.00002 -0.00002 1.96740 A18 2.15498 0.00000 0.00000 -0.00005 -0.00005 2.15492 A19 1.94955 0.00000 0.00000 -0.00002 -0.00002 1.94953 A20 1.90770 0.00000 0.00000 0.00002 0.00002 1.90772 A21 1.96742 0.00000 0.00000 -0.00002 -0.00002 1.96740 A22 1.84454 0.00000 0.00000 0.00001 0.00001 1.84455 A23 1.91044 0.00000 0.00000 0.00005 0.00005 1.91049 A24 1.87879 0.00000 0.00000 -0.00004 -0.00004 1.87875 A25 2.15502 0.00000 0.00000 -0.00009 -0.00009 2.15492 A26 1.99801 0.00000 0.00000 -0.00004 -0.00004 1.99797 A27 1.90216 0.00000 0.00000 -0.00003 -0.00003 1.90214 A28 1.86337 0.00001 0.00000 0.00055 0.00055 1.86392 A29 2.21634 0.00000 0.00000 -0.00023 -0.00023 2.21611 A30 1.54414 0.00000 0.00000 -0.00002 -0.00002 1.54412 A31 1.86447 0.00000 0.00000 0.00001 0.00001 1.86447 A32 1.90216 0.00000 0.00000 -0.00002 -0.00002 1.90214 A33 1.99801 0.00000 0.00000 -0.00004 -0.00004 1.99797 A34 1.86337 0.00001 0.00000 0.00056 0.00056 1.86392 A35 2.21632 0.00000 0.00000 -0.00022 -0.00022 2.21611 A36 1.86449 0.00000 0.00000 -0.00001 -0.00001 1.86448 A37 1.54416 0.00000 0.00000 -0.00004 -0.00004 1.54412 A38 1.63541 0.00000 0.00000 0.00034 0.00034 1.63575 A39 2.01697 0.00000 0.00000 -0.00005 -0.00005 2.01692 A40 2.09815 0.00000 0.00000 -0.00008 -0.00008 2.09806 A41 1.73971 0.00000 0.00000 0.00006 0.00006 1.73977 A42 1.72892 0.00000 0.00000 -0.00009 -0.00009 1.72883 A43 2.08016 0.00000 0.00000 -0.00001 -0.00001 2.08015 A44 1.63546 0.00000 0.00000 0.00029 0.00029 1.63575 A45 2.01697 0.00000 0.00000 -0.00004 -0.00004 2.01692 A46 2.09813 0.00000 0.00000 -0.00007 -0.00007 2.09806 A47 1.73969 0.00000 0.00000 0.00008 0.00008 1.73977 A48 1.72894 0.00000 0.00000 -0.00011 -0.00011 1.72883 A49 2.08015 0.00000 0.00000 0.00000 0.00000 2.08015 A50 2.09918 0.00000 0.00000 0.00001 0.00001 2.09919 A51 2.06726 0.00000 0.00000 -0.00003 -0.00003 2.06723 A52 2.09120 0.00000 0.00000 0.00001 0.00001 2.09121 A53 2.06725 0.00000 0.00000 -0.00002 -0.00002 2.06723 A54 2.09918 0.00000 0.00000 0.00000 0.00000 2.09919 A55 2.09120 0.00000 0.00000 0.00001 0.00001 2.09121 D1 0.15767 0.00000 0.00000 0.00028 0.00028 0.15796 D2 2.24105 0.00000 0.00000 0.00036 0.00036 2.24140 D3 -1.92811 0.00001 0.00000 0.00046 0.00046 -1.92765 D4 -2.69623 0.00001 0.00000 0.00034 0.00034 -2.69589 D5 -0.09852 0.00000 0.00000 -0.00018 -0.00018 -0.09870 D6 1.90941 0.00001 0.00000 0.00010 0.00010 1.90951 D7 -0.15768 0.00000 0.00000 -0.00028 -0.00028 -0.15796 D8 -2.24105 0.00000 0.00000 -0.00035 -0.00035 -2.24140 D9 1.92810 -0.00001 0.00000 -0.00046 -0.00046 1.92765 D10 0.09854 0.00000 0.00000 0.00016 0.00016 0.09870 D11 2.69620 -0.00001 0.00000 -0.00031 -0.00031 2.69589 D12 -1.90941 -0.00001 0.00000 -0.00010 -0.00010 -1.90951 D13 1.57777 0.00000 0.00000 -0.00030 -0.00030 1.57748 D14 0.48053 0.00000 0.00000 0.00022 0.00022 0.48075 D15 -0.48053 0.00000 0.00000 -0.00022 -0.00022 -0.48075 D16 -1.57777 0.00000 0.00000 0.00030 0.00030 -1.57748 D17 -2.59298 0.00000 0.00000 -0.00025 -0.00025 -2.59323 D18 2.59297 0.00000 0.00000 0.00026 0.00026 2.59323 D19 -1.27197 -0.00001 0.00000 0.00090 0.00090 -1.27107 D20 0.44970 0.00000 0.00000 0.00109 0.00109 0.45080 D21 1.27206 0.00000 0.00000 -0.00099 -0.00099 1.27107 D22 -0.44966 0.00000 0.00000 -0.00114 -0.00114 -0.45080 D23 -2.48860 -0.00001 0.00000 -0.00106 -0.00106 -2.48967 D24 -0.41568 0.00000 0.00000 -0.00105 -0.00105 -0.41673 D25 1.77580 -0.00001 0.00000 -0.00106 -0.00106 1.77474 D26 0.00007 0.00000 0.00000 -0.00007 -0.00007 0.00000 D27 -2.03489 0.00000 0.00000 -0.00008 -0.00008 -2.03498 D28 2.15974 -0.00001 0.00000 -0.00004 -0.00004 2.15971 D29 2.03504 0.00000 0.00000 -0.00006 -0.00006 2.03498 D30 0.00007 0.00000 0.00000 -0.00007 -0.00007 0.00000 D31 -2.08848 0.00000 0.00000 -0.00003 -0.00003 -2.08850 D32 -2.15961 0.00000 0.00000 -0.00009 -0.00009 -2.15970 D33 2.08861 0.00000 0.00000 -0.00011 -0.00011 2.08851 D34 0.00006 0.00000 0.00000 -0.00006 -0.00006 0.00000 D35 -0.95902 0.00000 0.00000 -0.00011 -0.00011 -0.95912 D36 0.83124 0.00000 0.00000 0.00013 0.00013 0.83136 D37 -2.75197 0.00000 0.00000 -0.00014 -0.00014 -2.75212 D38 -2.95586 0.00000 0.00000 -0.00013 -0.00013 -2.95598 D39 -1.16560 0.00000 0.00000 0.00011 0.00011 -1.16550 D40 1.53437 0.00000 0.00000 -0.00016 -0.00016 1.53421 D41 1.22214 0.00000 0.00000 -0.00012 -0.00012 1.22203 D42 3.01240 0.00000 0.00000 0.00012 0.00012 3.01251 D43 -0.57081 0.00000 0.00000 -0.00016 -0.00016 -0.57097 D44 0.41558 0.00000 0.00000 0.00115 0.00115 0.41673 D45 2.48850 0.00001 0.00000 0.00116 0.00116 2.48966 D46 -1.77589 0.00001 0.00000 0.00115 0.00115 -1.77475 D47 -1.22219 0.00000 0.00000 0.00016 0.00016 -1.22203 D48 -3.01244 0.00000 0.00000 -0.00007 -0.00007 -3.01251 D49 0.57071 0.00000 0.00000 0.00025 0.00025 0.57097 D50 0.95896 0.00000 0.00000 0.00016 0.00016 0.95912 D51 -0.83129 0.00000 0.00000 -0.00008 -0.00008 -0.83136 D52 2.75187 0.00000 0.00000 0.00025 0.00025 2.75211 D53 2.95580 0.00000 0.00000 0.00018 0.00018 2.95598 D54 1.16555 0.00000 0.00000 -0.00006 -0.00006 1.16550 D55 -1.53448 0.00000 0.00000 0.00027 0.00027 -1.53421 D56 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D57 -2.51100 0.00000 0.00000 0.00047 0.00047 -2.51052 D58 2.00721 0.00001 0.00000 0.00064 0.00064 2.00786 D59 2.51103 0.00000 0.00000 -0.00050 -0.00050 2.51053 D60 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D61 -1.76494 0.00001 0.00000 0.00013 0.00013 -1.76480 D62 -2.00723 -0.00001 0.00000 -0.00063 -0.00063 -2.00786 D63 1.76497 -0.00001 0.00000 -0.00016 -0.00016 1.76480 D64 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D65 -0.90022 0.00000 0.00000 -0.00035 -0.00035 -0.90057 D66 1.13700 0.00000 0.00000 -0.00031 -0.00031 1.13669 D67 -3.01902 0.00000 0.00000 -0.00032 -0.00032 -3.01935 D68 -2.90981 0.00000 0.00000 -0.00036 -0.00036 -2.91017 D69 -0.87259 0.00000 0.00000 -0.00032 -0.00032 -0.87291 D70 1.25457 0.00000 0.00000 -0.00033 -0.00033 1.25424 D71 1.13294 0.00000 0.00000 -0.00011 -0.00011 1.13283 D72 -3.11302 0.00000 0.00000 -0.00007 -0.00007 -3.11309 D73 -0.98586 0.00000 0.00000 -0.00008 -0.00008 -0.98594 D74 0.90025 0.00000 0.00000 0.00032 0.00032 0.90057 D75 -1.13698 0.00000 0.00000 0.00029 0.00029 -1.13669 D76 3.01904 0.00000 0.00000 0.00030 0.00030 3.01935 D77 -1.13292 0.00000 0.00000 0.00008 0.00008 -1.13283 D78 3.11304 0.00000 0.00000 0.00005 0.00005 3.11309 D79 0.98588 0.00000 0.00000 0.00006 0.00006 0.98594 D80 2.90984 0.00000 0.00000 0.00033 0.00033 2.91017 D81 0.87261 0.00000 0.00000 0.00030 0.00030 0.87291 D82 -1.25455 0.00000 0.00000 0.00031 0.00031 -1.25424 D83 2.78035 0.00000 0.00000 -0.00019 -0.00019 2.78016 D84 -0.60254 0.00000 0.00000 -0.00023 -0.00023 -0.60278 D85 -1.76270 0.00000 0.00000 0.00014 0.00014 -1.76256 D86 1.13759 0.00000 0.00000 0.00009 0.00009 1.13768 D87 0.09611 0.00000 0.00000 0.00015 0.00015 0.09626 D88 2.99640 0.00000 0.00000 0.00011 0.00011 2.99651 D89 0.60258 0.00000 0.00000 0.00020 0.00020 0.60278 D90 -2.78033 0.00000 0.00000 0.00017 0.00017 -2.78016 D91 -1.13762 0.00000 0.00000 -0.00006 -0.00006 -1.13768 D92 1.76266 0.00000 0.00000 -0.00009 -0.00009 1.76256 D93 -2.99642 0.00000 0.00000 -0.00009 -0.00009 -2.99651 D94 -0.09614 0.00000 0.00000 -0.00012 -0.00012 -0.09627 D95 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D96 -2.90142 0.00000 0.00000 0.00003 0.00003 -2.90138 D97 2.90142 0.00000 0.00000 -0.00004 -0.00004 2.90138 D98 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001626 0.001800 YES RMS Displacement 0.000386 0.001200 YES Predicted change in Energy=-6.912908D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.4249 -DE/DX = 0.0 ! ! R2 R(1,12) 1.3929 -DE/DX = 0.0 ! ! R3 R(2,3) 1.4249 -DE/DX = 0.0 ! ! R4 R(2,14) 1.3929 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0982 -DE/DX = 0.0 ! ! R6 R(3,5) 1.099 -DE/DX = 0.0 ! ! R7 R(5,7) 2.3434 -DE/DX = 0.0 ! ! R8 R(5,10) 2.3434 -DE/DX = 0.0 ! ! R9 R(6,7) 1.0948 -DE/DX = 0.0 ! ! R10 R(6,8) 1.098 -DE/DX = 0.0 ! ! R11 R(6,9) 1.5577 -DE/DX = 0.0 ! ! R12 R(6,18) 1.5148 -DE/DX = 0.0 ! ! R13 R(9,10) 1.0948 -DE/DX = 0.0 ! ! R14 R(9,11) 1.098 -DE/DX = 0.0 ! ! R15 R(9,16) 1.5148 -DE/DX = 0.0 ! ! R16 R(12,13) 1.0768 -DE/DX = 0.0 ! ! R17 R(12,14) 1.3896 -DE/DX = 0.0 ! ! R18 R(12,16) 2.3119 -DE/DX = 0.0 ! ! R19 R(14,15) 1.0768 -DE/DX = 0.0 ! ! R20 R(14,18) 2.3118 -DE/DX = 0.0 ! ! R21 R(16,17) 1.0884 -DE/DX = 0.0 ! ! R22 R(16,20) 1.3869 -DE/DX = 0.0 ! ! R23 R(18,19) 1.0884 -DE/DX = 0.0 ! ! R24 R(18,22) 1.3869 -DE/DX = 0.0 ! ! R25 R(20,21) 1.0875 -DE/DX = 0.0 ! ! R26 R(20,22) 1.4069 -DE/DX = 0.0 ! ! R27 R(22,23) 1.0875 -DE/DX = 0.0 ! ! A1 A(3,1,12) 106.9135 -DE/DX = 0.0 ! ! A2 A(3,2,14) 106.9135 -DE/DX = 0.0 ! ! A3 A(1,3,2) 107.3484 -DE/DX = 0.0 ! ! A4 A(1,3,4) 109.8289 -DE/DX = 0.0 ! ! A5 A(1,3,5) 109.9069 -DE/DX = 0.0 ! ! A6 A(2,3,4) 109.829 -DE/DX = 0.0 ! ! A7 A(2,3,5) 109.9071 -DE/DX = 0.0 ! ! A8 A(4,3,5) 109.9808 -DE/DX = 0.0 ! ! A9 A(3,5,7) 104.4061 -DE/DX = 0.0 ! ! A10 A(3,5,10) 104.4044 -DE/DX = 0.0 ! ! A11 A(7,5,10) 60.6778 -DE/DX = 0.0 ! ! A12 A(7,6,8) 105.6842 -DE/DX = 0.0 ! ! A13 A(7,6,9) 111.7009 -DE/DX = 0.0 ! ! A14 A(7,6,18) 109.4609 -DE/DX = 0.0 ! ! A15 A(8,6,9) 109.3033 -DE/DX = 0.0 ! ! A16 A(8,6,18) 107.6458 -DE/DX = 0.0 ! ! A17 A(9,6,18) 112.7251 -DE/DX = 0.0 ! ! A18 A(5,7,6) 123.471 -DE/DX = 0.0 ! ! A19 A(6,9,10) 111.701 -DE/DX = 0.0 ! ! A20 A(6,9,11) 109.3034 -DE/DX = 0.0 ! ! A21 A(6,9,16) 112.725 -DE/DX = 0.0 ! ! A22 A(10,9,11) 105.6841 -DE/DX = 0.0 ! ! A23 A(10,9,16) 109.4604 -DE/DX = 0.0 ! ! A24 A(11,9,16) 107.6465 -DE/DX = 0.0 ! ! A25 A(5,10,9) 123.4733 -DE/DX = 0.0 ! ! A26 A(1,12,13) 114.4777 -DE/DX = 0.0 ! ! A27 A(1,12,14) 108.9859 -DE/DX = 0.0 ! ! A28 A(1,12,16) 106.7633 -DE/DX = 0.0 ! ! A29 A(13,12,14) 126.9869 -DE/DX = 0.0 ! ! A30 A(13,12,16) 88.4727 -DE/DX = 0.0 ! ! A31 A(14,12,16) 106.8261 -DE/DX = 0.0 ! ! A32 A(2,14,12) 108.9856 -DE/DX = 0.0 ! ! A33 A(2,14,15) 114.4773 -DE/DX = 0.0 ! ! A34 A(2,14,18) 106.7631 -DE/DX = 0.0 ! ! A35 A(12,14,15) 126.986 -DE/DX = 0.0 ! ! A36 A(12,14,18) 106.8274 -DE/DX = 0.0 ! ! A37 A(15,14,18) 88.474 -DE/DX = 0.0 ! ! A38 A(9,16,12) 93.7023 -DE/DX = 0.0 ! ! A39 A(9,16,17) 115.5639 -DE/DX = 0.0 ! ! A40 A(9,16,20) 120.2149 -DE/DX = 0.0 ! ! A41 A(12,16,17) 99.6782 -DE/DX = 0.0 ! ! A42 A(12,16,20) 99.0598 -DE/DX = 0.0 ! ! A43 A(17,16,20) 119.1842 -DE/DX = 0.0 ! ! A44 A(6,18,14) 93.7051 -DE/DX = 0.0 ! ! A45 A(6,18,19) 115.5637 -DE/DX = 0.0 ! ! A46 A(6,18,22) 120.2138 -DE/DX = 0.0 ! ! A47 A(14,18,19) 99.677 -DE/DX = 0.0 ! ! A48 A(14,18,22) 99.0611 -DE/DX = 0.0 ! ! A49 A(19,18,22) 119.1841 -DE/DX = 0.0 ! ! A50 A(16,20,21) 120.2741 -DE/DX = 0.0 ! ! A51 A(16,20,22) 118.4453 -DE/DX = 0.0 ! ! A52 A(21,20,22) 119.8168 -DE/DX = 0.0 ! ! A53 A(18,22,20) 118.4448 -DE/DX = 0.0 ! ! A54 A(18,22,23) 120.2744 -DE/DX = 0.0 ! ! A55 A(20,22,23) 119.8169 -DE/DX = 0.0 ! ! D1 D(12,1,3,2) 9.0339 -DE/DX = 0.0 ! ! D2 D(12,1,3,4) 128.4024 -DE/DX = 0.0 ! ! D3 D(12,1,3,5) -110.4725 -DE/DX = 0.0 ! ! D4 D(3,1,12,13) -154.4826 -DE/DX = 0.0 ! ! D5 D(3,1,12,14) -5.6447 -DE/DX = 0.0 ! ! D6 D(3,1,12,16) 109.4011 -DE/DX = 0.0 ! ! D7 D(14,2,3,1) -9.0343 -DE/DX = 0.0 ! ! D8 D(14,2,3,4) -128.4028 -DE/DX = 0.0 ! ! D9 D(14,2,3,5) 110.472 -DE/DX = 0.0 ! ! D10 D(3,2,14,12) 5.6457 -DE/DX = 0.0 ! ! D11 D(3,2,14,15) 154.481 -DE/DX = 0.0 ! ! D12 D(3,2,14,18) -109.4014 -DE/DX = 0.0 ! ! D13 D(1,3,5,7) 90.3996 -DE/DX = 0.0 ! ! D14 D(1,3,5,10) 27.5325 -DE/DX = 0.0 ! ! D15 D(2,3,5,7) -27.5326 -DE/DX = 0.0 ! ! D16 D(2,3,5,10) -90.3997 -DE/DX = 0.0 ! ! D17 D(4,3,5,7) -148.5666 -DE/DX = 0.0 ! ! D18 D(4,3,5,10) 148.5663 -DE/DX = 0.0 ! ! D19 D(3,5,7,6) -72.8784 -DE/DX = 0.0 ! ! D20 D(10,5,7,6) 25.766 -DE/DX = 0.0 ! ! D21 D(3,5,10,9) 72.8837 -DE/DX = 0.0 ! ! D22 D(7,5,10,9) -25.7636 -DE/DX = 0.0 ! ! D23 D(8,6,7,5) -142.5864 -DE/DX = 0.0 ! ! D24 D(9,6,7,5) -23.8167 -DE/DX = 0.0 ! ! D25 D(18,6,7,5) 101.7459 -DE/DX = 0.0 ! ! D26 D(7,6,9,10) 0.0042 -DE/DX = 0.0 ! ! D27 D(7,6,9,11) -116.5907 -DE/DX = 0.0 ! ! D28 D(7,6,9,16) 123.7441 -DE/DX = 0.0 ! ! D29 D(8,6,9,10) 116.5991 -DE/DX = 0.0 ! ! D30 D(8,6,9,11) 0.0042 -DE/DX = 0.0 ! ! D31 D(8,6,9,16) -119.6609 -DE/DX = 0.0 ! ! D32 D(18,6,9,10) -123.7365 -DE/DX = 0.0 ! ! D33 D(18,6,9,11) 119.6686 -DE/DX = 0.0 ! ! D34 D(18,6,9,16) 0.0034 -DE/DX = 0.0 ! ! D35 D(7,6,18,14) -54.9476 -DE/DX = 0.0 ! ! D36 D(7,6,18,19) 47.6264 -DE/DX = 0.0 ! ! D37 D(7,6,18,22) -157.6764 -DE/DX = 0.0 ! ! D38 D(8,6,18,14) -169.3582 -DE/DX = 0.0 ! ! D39 D(8,6,18,19) -66.7842 -DE/DX = 0.0 ! ! D40 D(8,6,18,22) 87.913 -DE/DX = 0.0 ! ! D41 D(9,6,18,14) 70.0237 -DE/DX = 0.0 ! ! D42 D(9,6,18,19) 172.5976 -DE/DX = 0.0 ! ! D43 D(9,6,18,22) -32.7052 -DE/DX = 0.0 ! ! D44 D(6,9,10,5) 23.811 -DE/DX = 0.0 ! ! D45 D(11,9,10,5) 142.5807 -DE/DX = 0.0 ! ! D46 D(16,9,10,5) -101.7511 -DE/DX = 0.0 ! ! D47 D(6,9,16,12) -70.0263 -DE/DX = 0.0 ! ! D48 D(6,9,16,17) -172.6002 -DE/DX = 0.0 ! ! D49 D(6,9,16,20) 32.6995 -DE/DX = 0.0 ! ! D50 D(10,9,16,12) 54.9446 -DE/DX = 0.0 ! ! D51 D(10,9,16,17) -47.6294 -DE/DX = 0.0 ! ! D52 D(10,9,16,20) 157.6704 -DE/DX = 0.0 ! ! D53 D(11,9,16,12) 169.3551 -DE/DX = 0.0 ! ! D54 D(11,9,16,17) 66.7812 -DE/DX = 0.0 ! ! D55 D(11,9,16,20) -87.9191 -DE/DX = 0.0 ! ! D56 D(1,12,14,2) -0.0006 -DE/DX = 0.0 ! ! D57 D(1,12,14,15) -143.8696 -DE/DX = 0.0 ! ! D58 D(1,12,14,18) 115.0048 -DE/DX = 0.0 ! ! D59 D(13,12,14,2) 143.8712 -DE/DX = 0.0 ! ! D60 D(13,12,14,15) 0.0022 -DE/DX = 0.0 ! ! D61 D(13,12,14,18) -101.1234 -DE/DX = 0.0 ! ! D62 D(16,12,14,2) -115.0058 -DE/DX = 0.0 ! ! D63 D(16,12,14,15) 101.1252 -DE/DX = 0.0 ! ! D64 D(16,12,14,18) -0.0004 -DE/DX = 0.0 ! ! D65 D(1,12,16,9) -51.5788 -DE/DX = 0.0 ! ! D66 D(1,12,16,17) 65.1455 -DE/DX = 0.0 ! ! D67 D(1,12,16,20) -172.9772 -DE/DX = 0.0 ! ! D68 D(13,12,16,9) -166.72 -DE/DX = 0.0 ! ! D69 D(13,12,16,17) -49.9957 -DE/DX = 0.0 ! ! D70 D(13,12,16,20) 71.8816 -DE/DX = 0.0 ! ! D71 D(14,12,16,9) 64.9126 -DE/DX = 0.0 ! ! D72 D(14,12,16,17) -178.363 -DE/DX = 0.0 ! ! D73 D(14,12,16,20) -56.4858 -DE/DX = 0.0 ! ! D74 D(2,14,18,6) 51.5803 -DE/DX = 0.0 ! ! D75 D(2,14,18,19) -65.1443 -DE/DX = 0.0 ! ! D76 D(2,14,18,22) 172.9785 -DE/DX = 0.0 ! ! D77 D(12,14,18,6) -64.9113 -DE/DX = 0.0 ! ! D78 D(12,14,18,19) 178.3641 -DE/DX = 0.0 ! ! D79 D(12,14,18,22) 56.4869 -DE/DX = 0.0 ! ! D80 D(15,14,18,6) 166.7215 -DE/DX = 0.0 ! ! D81 D(15,14,18,19) 49.9969 -DE/DX = 0.0 ! ! D82 D(15,14,18,22) -71.8803 -DE/DX = 0.0 ! ! D83 D(9,16,20,21) 159.3025 -DE/DX = 0.0 ! ! D84 D(9,16,20,22) -34.5232 -DE/DX = 0.0 ! ! D85 D(12,16,20,21) -100.9953 -DE/DX = 0.0 ! ! D86 D(12,16,20,22) 65.179 -DE/DX = 0.0 ! ! D87 D(17,16,20,21) 5.5067 -DE/DX = 0.0 ! ! D88 D(17,16,20,22) 171.681 -DE/DX = 0.0 ! ! D89 D(6,18,22,20) 34.5253 -DE/DX = 0.0 ! ! D90 D(6,18,22,23) -159.301 -DE/DX = 0.0 ! ! D91 D(14,18,22,20) -65.1808 -DE/DX = 0.0 ! ! D92 D(14,18,22,23) 100.9929 -DE/DX = 0.0 ! ! D93 D(19,18,22,20) -171.6822 -DE/DX = 0.0 ! ! D94 D(19,18,22,23) -5.5085 -DE/DX = 0.0 ! ! D95 D(16,20,22,18) -0.0002 -DE/DX = 0.0 ! ! D96 D(16,20,22,23) -166.2389 -DE/DX = 0.0 ! ! D97 D(21,20,22,18) 166.239 -DE/DX = 0.0 ! ! D98 D(21,20,22,23) 0.0004 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.820233 -1.148077 -0.247582 2 8 0 -1.820495 1.147837 -0.246659 3 6 0 -2.428270 -0.000423 0.338437 4 1 0 -3.505758 -0.000462 0.126283 5 1 0 -2.259337 -0.000842 1.424419 6 6 0 0.726090 0.778341 1.438835 7 1 0 -0.256244 1.182950 1.703313 8 1 0 1.414777 1.141053 2.213206 9 6 0 0.726261 -0.779360 1.438206 10 1 0 -0.256003 -1.184401 1.702285 11 1 0 1.414971 -1.142548 2.212334 12 6 0 -0.738565 -0.694505 -0.998820 13 1 0 -0.457247 -1.341988 -1.811929 14 6 0 -0.738716 0.695114 -0.998256 15 1 0 -0.457567 1.343305 -1.810861 16 6 0 1.173925 -1.363974 0.114354 17 1 0 1.072534 -2.443470 0.019350 18 6 0 1.173546 1.364126 0.115428 19 1 0 1.071869 2.443671 0.021292 20 6 0 2.118219 -0.702940 -0.656881 21 1 0 2.686037 -1.243306 -1.410711 22 6 0 2.118028 0.703965 -0.656327 23 1 0 2.685694 1.245080 -1.409735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.295914 0.000000 3 C 1.424863 1.424861 0.000000 4 H 2.073112 2.073110 1.098176 0.000000 5 H 2.074741 2.074741 1.099043 1.799645 0.000000 6 C 3.610934 3.076120 3.430355 4.498651 3.085468 7 H 3.418441 2.500101 2.825058 3.800898 2.343401 8 H 4.664856 4.064231 4.425691 5.465343 3.927496 9 C 3.076112 3.610932 3.430350 4.498646 3.085463 10 H 2.500023 3.418384 2.825001 3.800842 2.343367 11 H 4.064205 4.664842 4.425657 5.465304 3.927447 12 C 1.392872 2.265070 2.263870 3.066743 2.943808 13 H 2.083870 3.241565 3.210732 3.853541 3.939563 14 C 2.265071 1.392876 2.263871 3.066747 2.943808 15 H 3.241556 2.083869 3.210725 3.853532 3.939562 16 C 3.023672 3.925058 3.858146 4.874294 3.919400 17 H 3.180785 4.619293 4.280879 5.190422 4.363716 18 C 3.925003 3.023602 3.858083 4.874228 3.919347 19 H 4.619221 3.180685 4.280789 5.190325 4.363639 20 C 3.984605 4.371170 4.706883 5.721533 4.897730 21 H 4.654933 5.232726 5.546207 6.499642 5.834245 22 C 4.371159 3.984572 4.706861 5.721509 4.897713 23 H 5.232702 4.654883 5.546170 6.499600 5.834217 6 7 8 9 10 6 C 0.000000 7 H 1.094823 0.000000 8 H 1.097953 1.747587 0.000000 9 C 1.557701 2.210489 2.182353 0.000000 10 H 2.210490 2.367351 2.908656 1.094823 0.000000 11 H 2.182355 2.908609 2.283601 1.097953 1.747585 12 C 3.202601 3.325507 4.280568 2.844646 2.787263 13 H 4.057530 4.332741 5.086421 3.504372 3.523498 14 C 2.844644 2.787336 3.892285 3.202590 3.325434 15 H 3.504390 3.523587 4.442937 4.057535 4.332680 16 C 2.558187 3.325207 3.276942 1.514847 2.144404 17 H 3.537658 4.213349 4.216508 2.214118 2.486471 18 C 1.514849 2.144412 2.123352 2.558190 3.325163 19 H 2.214117 2.486463 2.572719 3.537658 4.213299 20 C 2.919631 3.842548 3.483179 2.516501 3.381479 21 H 4.006041 4.923504 4.520403 3.488882 4.283668 22 C 2.516491 3.381493 2.986608 2.919647 3.842525 23 H 3.488874 4.283681 3.840800 4.006058 4.923476 11 12 13 14 15 11 H 0.000000 12 C 3.892296 0.000000 13 H 4.442936 1.076810 0.000000 14 C 4.280568 1.389619 2.211577 0.000000 15 H 5.086449 2.211570 2.685293 1.076811 0.000000 16 C 2.123360 2.311918 2.524237 3.022572 3.701024 17 H 2.572711 2.715811 2.628132 3.763889 4.475550 18 C 3.276998 3.022528 3.700979 2.311842 2.524193 19 H 4.216557 3.763834 4.475501 2.715723 2.628072 20 C 2.986672 2.877188 2.894054 3.198933 3.486182 21 H 3.840862 3.492669 3.170323 3.956833 4.090590 22 C 3.483263 3.198928 3.486170 2.877148 2.894027 23 H 4.520496 3.956815 4.090569 3.492615 3.170274 16 17 18 19 20 16 C 0.000000 17 H 1.088401 0.000000 18 C 2.728100 3.810147 0.000000 19 H 3.810149 4.887141 1.088401 0.000000 20 C 1.386888 2.140137 2.400340 3.384661 0.000000 21 H 2.151015 2.467561 3.378674 4.271999 1.087508 22 C 2.400344 3.384663 1.386891 2.140139 1.406906 23 H 3.378676 4.271998 2.151020 2.467567 2.164162 21 22 23 21 H 0.000000 22 C 2.164162 0.000000 23 H 2.488386 1.087507 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 8 0 -1.812779 -1.147958 -0.187240 2 8 0 -1.812786 1.147956 -0.187161 3 6 0 -2.401640 -0.000022 0.417509 4 1 0 -3.485365 -0.000020 0.239942 5 1 0 -2.198045 -0.000061 1.497530 6 6 0 0.786392 0.778799 1.416121 7 1 0 -0.186937 1.183613 1.711747 8 1 0 1.499540 1.141719 2.167924 9 6 0 0.786389 -0.778903 1.416065 10 1 0 -0.186961 -1.183738 1.711589 11 1 0 1.499481 -1.141882 2.167893 12 6 0 -0.755659 -0.694781 -0.972873 13 1 0 -0.500567 -1.342594 -1.794328 14 6 0 -0.755655 0.694838 -0.972820 15 1 0 -0.500588 1.342699 -1.794245 16 6 0 1.191406 -1.364052 0.078782 17 1 0 1.086920 -2.443572 -0.012528 18 6 0 1.191329 1.364048 0.078857 19 1 0 1.086799 2.443570 -0.012377 20 6 0 2.110603 -0.703406 -0.722518 21 1 0 2.653956 -1.244111 -1.493931 22 6 0 2.110568 0.703500 -0.722480 23 1 0 2.653889 1.244275 -1.493866 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9116588 1.0149298 0.9504499 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17741 -19.17740 -10.29326 -10.23912 -10.23854 Alpha occ. eigenvalues -- -10.18674 -10.18672 -10.18060 -10.18042 -10.16951 Alpha occ. eigenvalues -- -10.16901 -1.10742 -1.01345 -0.82960 -0.76604 Alpha occ. eigenvalues -- -0.73395 -0.72892 -0.64386 -0.61433 -0.60391 Alpha occ. eigenvalues -- -0.58460 -0.53191 -0.51126 -0.49363 -0.46947 Alpha occ. eigenvalues -- -0.44623 -0.44316 -0.44091 -0.40589 -0.39730 Alpha occ. eigenvalues -- -0.38929 -0.38389 -0.37338 -0.35540 -0.34902 Alpha occ. eigenvalues -- -0.32825 -0.31906 -0.31685 -0.28639 -0.19839 Alpha occ. eigenvalues -- -0.18615 Alpha virt. eigenvalues -- -0.00764 0.00958 0.08362 0.11235 0.11803 Alpha virt. eigenvalues -- 0.12092 0.12311 0.13535 0.14372 0.14546 Alpha virt. eigenvalues -- 0.16315 0.17129 0.17727 0.19267 0.19698 Alpha virt. eigenvalues -- 0.20332 0.22868 0.23591 0.24209 0.24833 Alpha virt. eigenvalues -- 0.30317 0.31167 0.32472 0.36854 0.42944 Alpha virt. eigenvalues -- 0.47105 0.47513 0.48507 0.50605 0.52007 Alpha virt. eigenvalues -- 0.54457 0.54461 0.54648 0.56784 0.57683 Alpha virt. eigenvalues -- 0.60393 0.60775 0.61230 0.63135 0.66181 Alpha virt. eigenvalues -- 0.67518 0.70388 0.71605 0.73551 0.74797 Alpha virt. eigenvalues -- 0.76531 0.78404 0.78733 0.79543 0.81924 Alpha virt. eigenvalues -- 0.83536 0.83626 0.84758 0.86002 0.86366 Alpha virt. eigenvalues -- 0.86782 0.87212 0.87919 0.90084 0.91506 Alpha virt. eigenvalues -- 0.92344 0.94178 0.99475 1.00106 1.01422 Alpha virt. eigenvalues -- 1.01454 1.07582 1.08809 1.09966 1.13577 Alpha virt. eigenvalues -- 1.13790 1.17571 1.19390 1.23490 1.25416 Alpha virt. eigenvalues -- 1.32786 1.33258 1.35521 1.37542 1.37715 Alpha virt. eigenvalues -- 1.39084 1.42799 1.45751 1.46393 1.53861 Alpha virt. eigenvalues -- 1.58276 1.62002 1.66129 1.68212 1.70187 Alpha virt. eigenvalues -- 1.71893 1.72677 1.75100 1.82028 1.84672 Alpha virt. eigenvalues -- 1.85741 1.85855 1.86691 1.89240 1.90824 Alpha virt. eigenvalues -- 1.93097 1.93639 1.93853 1.94826 1.94978 Alpha virt. eigenvalues -- 1.97469 2.01521 2.01647 2.04340 2.05462 Alpha virt. eigenvalues -- 2.05641 2.07358 2.09077 2.13135 2.14945 Alpha virt. eigenvalues -- 2.21411 2.25845 2.26461 2.27532 2.29613 Alpha virt. eigenvalues -- 2.30055 2.32922 2.33014 2.35677 2.37032 Alpha virt. eigenvalues -- 2.39170 2.42145 2.43431 2.44440 2.44816 Alpha virt. eigenvalues -- 2.45640 2.48161 2.48247 2.50092 2.53539 Alpha virt. eigenvalues -- 2.54176 2.55560 2.58449 2.59449 2.60131 Alpha virt. eigenvalues -- 2.60720 2.63132 2.63881 2.70088 2.72587 Alpha virt. eigenvalues -- 2.73445 2.75385 2.77416 2.77854 2.81129 Alpha virt. eigenvalues -- 2.82611 2.85039 2.85779 2.89837 2.93319 Alpha virt. eigenvalues -- 2.95619 2.97257 3.04683 3.07416 3.11401 Alpha virt. eigenvalues -- 3.24281 3.24912 3.26566 3.26796 3.27982 Alpha virt. eigenvalues -- 3.32660 3.36983 3.40041 3.43035 3.47488 Alpha virt. eigenvalues -- 3.55597 3.63676 3.75675 4.05942 4.18897 Alpha virt. eigenvalues -- 4.21748 4.35456 4.41702 4.49205 4.52885 Alpha virt. eigenvalues -- 4.57805 4.65492 4.82775 5.03858 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.207657 -0.042333 0.255528 -0.035065 -0.050679 0.000397 2 O -0.042333 8.207663 0.255530 -0.035065 -0.050680 -0.005172 3 C 0.255528 0.255530 4.546185 0.376653 0.371213 -0.000353 4 H -0.035065 -0.035065 0.376653 0.650524 -0.074263 0.000060 5 H -0.050679 -0.050680 0.371213 -0.074263 0.698728 0.000442 6 C 0.000397 -0.005172 -0.000353 0.000060 0.000442 4.950657 7 H 0.000137 0.013138 -0.000774 0.000256 -0.002389 0.362153 8 H -0.000028 0.000032 -0.000020 -0.000002 0.000089 0.385653 9 C -0.005174 0.000397 -0.000353 0.000060 0.000443 0.338143 10 H 0.013141 0.000137 -0.000775 0.000256 -0.002389 -0.028224 11 H 0.000032 -0.000028 -0.000020 -0.000002 0.000089 -0.033937 12 C 0.227789 -0.039772 -0.056674 0.003813 0.004752 -0.014412 13 H -0.035461 0.002530 0.005403 0.000071 -0.000396 0.000295 14 C -0.039772 0.227785 -0.056674 0.003813 0.004752 -0.004398 15 H 0.002530 -0.035461 0.005403 0.000072 -0.000396 0.000393 16 C -0.010669 -0.000381 0.000222 -0.000072 0.000702 -0.034993 17 H 0.000539 -0.000013 -0.000030 0.000000 0.000012 0.005246 18 C -0.000381 -0.010670 0.000222 -0.000072 0.000702 0.372351 19 H -0.000013 0.000539 -0.000030 0.000000 0.000012 -0.049694 20 C 0.000583 0.000487 -0.000122 0.000006 -0.000063 -0.029570 21 H -0.000015 0.000001 0.000000 0.000000 0.000000 -0.000095 22 C 0.000487 0.000583 -0.000122 0.000006 -0.000063 -0.028123 23 H 0.000001 -0.000015 0.000000 0.000000 0.000000 0.005510 7 8 9 10 11 12 1 O 0.000137 -0.000028 -0.005174 0.013141 0.000032 0.227789 2 O 0.013138 0.000032 0.000397 0.000137 -0.000028 -0.039772 3 C -0.000774 -0.000020 -0.000353 -0.000775 -0.000020 -0.056674 4 H 0.000256 -0.000002 0.000060 0.000256 -0.000002 0.003813 5 H -0.002389 0.000089 0.000443 -0.002389 0.000089 0.004752 6 C 0.362153 0.385653 0.338143 -0.028224 -0.033937 -0.014412 7 H 0.642311 -0.042524 -0.028225 -0.013681 0.004604 0.000516 8 H -0.042524 0.636236 -0.033937 0.004605 -0.014120 0.000383 9 C -0.028225 -0.033937 4.950658 0.362151 0.385652 -0.004395 10 H -0.013681 0.004605 0.362151 0.642313 -0.042524 -0.010804 11 H 0.004604 -0.014120 0.385652 -0.042524 0.636238 0.001979 12 C 0.000516 0.000383 -0.004395 -0.010804 0.001979 4.864812 13 H -0.000050 0.000004 0.000393 0.000553 -0.000067 0.393102 14 C -0.010801 0.001980 -0.014411 0.000515 0.000383 0.487672 15 H 0.000553 -0.000067 0.000295 -0.000050 0.000004 -0.041981 16 C 0.001532 0.002436 0.372353 -0.033732 -0.039888 0.112193 17 H -0.000161 -0.000120 -0.049694 -0.001263 -0.000941 -0.008879 18 C -0.033730 -0.039889 -0.034992 0.001531 0.002437 -0.007050 19 H -0.001264 -0.000941 0.005246 -0.000161 -0.000120 0.001180 20 C 0.001088 0.001736 -0.028124 0.003711 -0.006028 -0.017733 21 H 0.000018 -0.000001 0.005510 -0.000209 -0.000043 0.000522 22 C 0.003711 -0.006029 -0.029571 0.001088 0.001736 -0.022319 23 H -0.000209 -0.000043 -0.000095 0.000018 -0.000001 -0.000047 13 14 15 16 17 18 1 O -0.035461 -0.039772 0.002530 -0.010669 0.000539 -0.000381 2 O 0.002530 0.227785 -0.035461 -0.000381 -0.000013 -0.010670 3 C 0.005403 -0.056674 0.005403 0.000222 -0.000030 0.000222 4 H 0.000071 0.003813 0.000072 -0.000072 0.000000 -0.000072 5 H -0.000396 0.004752 -0.000396 0.000702 0.000012 0.000702 6 C 0.000295 -0.004398 0.000393 -0.034993 0.005246 0.372351 7 H -0.000050 -0.010801 0.000553 0.001532 -0.000161 -0.033730 8 H 0.000004 0.001980 -0.000067 0.002436 -0.000120 -0.039889 9 C 0.000393 -0.014411 0.000295 0.372353 -0.049694 -0.034992 10 H 0.000553 0.000515 -0.000050 -0.033732 -0.001263 0.001531 11 H -0.000067 0.000383 0.000004 -0.039888 -0.000941 0.002437 12 C 0.393102 0.487672 -0.041981 0.112193 -0.008879 -0.007050 13 H 0.570466 -0.041982 -0.000316 -0.018246 -0.000750 0.001022 14 C -0.041982 4.864817 0.393102 -0.007049 0.001179 0.112200 15 H -0.000316 0.393102 0.570470 0.001022 -0.000035 -0.018250 16 C -0.018246 -0.007049 0.001022 4.971048 0.372416 -0.023915 17 H -0.000750 0.001179 -0.000035 0.372416 0.644885 0.000126 18 C 0.001022 0.112200 -0.018250 -0.023915 0.000126 4.971061 19 H -0.000035 -0.008880 -0.000751 0.000126 -0.000005 0.372416 20 C -0.004300 -0.022317 0.002084 0.546277 -0.041026 -0.048932 21 H 0.000358 -0.000046 0.000019 -0.050187 -0.008628 0.005962 22 C 0.002085 -0.017740 -0.004300 -0.048933 0.007435 0.546266 23 H 0.000019 0.000522 0.000358 0.005962 -0.000152 -0.050187 19 20 21 22 23 1 O -0.000013 0.000583 -0.000015 0.000487 0.000001 2 O 0.000539 0.000487 0.000001 0.000583 -0.000015 3 C -0.000030 -0.000122 0.000000 -0.000122 0.000000 4 H 0.000000 0.000006 0.000000 0.000006 0.000000 5 H 0.000012 -0.000063 0.000000 -0.000063 0.000000 6 C -0.049694 -0.029570 -0.000095 -0.028123 0.005510 7 H -0.001264 0.001088 0.000018 0.003711 -0.000209 8 H -0.000941 0.001736 -0.000001 -0.006029 -0.000043 9 C 0.005246 -0.028124 0.005510 -0.029571 -0.000095 10 H -0.000161 0.003711 -0.000209 0.001088 0.000018 11 H -0.000120 -0.006028 -0.000043 0.001736 -0.000001 12 C 0.001180 -0.017733 0.000522 -0.022319 -0.000047 13 H -0.000035 -0.004300 0.000358 0.002085 0.000019 14 C -0.008880 -0.022317 -0.000046 -0.017740 0.000522 15 H -0.000751 0.002084 0.000019 -0.004300 0.000358 16 C 0.000126 0.546277 -0.050187 -0.048933 0.005962 17 H -0.000005 -0.041026 -0.008628 0.007435 -0.000152 18 C 0.372416 -0.048932 0.005962 0.546266 -0.050187 19 H 0.644885 0.007435 -0.000152 -0.041026 -0.008628 20 C 0.007435 4.861580 0.376957 0.511574 -0.050026 21 H -0.000152 0.376957 0.655798 -0.050026 -0.007977 22 C -0.041026 0.511574 -0.050026 4.861603 0.376958 23 H -0.008628 -0.050026 -0.007977 0.376958 0.655797 Mulliken charges: 1 1 O -0.489231 2 O -0.489234 3 C 0.299590 4 H 0.108952 5 H 0.099381 6 C -0.192329 7 H 0.103792 8 H 0.104567 9 C -0.192333 10 H 0.103795 11 H 0.104565 12 C 0.125354 13 H 0.125300 14 C 0.125350 15 H 0.125301 16 C -0.118224 17 H 0.079858 18 C -0.118227 19 H 0.079860 20 C -0.065277 21 H 0.072234 22 C -0.065277 23 H 0.072234 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.489231 2 O -0.489234 3 C 0.507923 6 C 0.016030 9 C 0.016027 12 C 0.250654 14 C 0.250650 16 C -0.038365 18 C -0.038367 20 C 0.006957 22 C 0.006957 APT charges: 1 1 O -0.676877 2 O -0.676857 3 C 0.781601 4 H -0.076079 5 H -0.067868 6 C 0.066217 7 H -0.019648 8 H -0.040464 9 C 0.066215 10 H -0.019646 11 H -0.040464 12 C 0.343417 13 H 0.010051 14 C 0.343403 15 H 0.010049 16 C 0.121082 17 H -0.025306 18 C 0.121101 19 H -0.025304 20 C -0.101121 21 H 0.003826 22 C -0.101154 23 H 0.003827 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 O -0.676877 2 O -0.676857 3 C 0.637654 6 C 0.006105 9 C 0.006105 12 C 0.353468 14 C 0.353452 16 C 0.095776 18 C 0.095797 20 C -0.097295 22 C -0.097327 Electronic spatial extent (au): = 1460.6465 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3016 Y= 0.0000 Z= -0.2280 Tot= 0.3781 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0173 YY= -66.3001 ZZ= -61.1333 XY= 0.0000 XZ= -2.5818 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5337 YY= -1.8165 ZZ= 3.3502 XY= 0.0000 XZ= -2.5818 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -35.3595 YYY= 0.0004 ZZZ= -4.4616 XYY= 4.5771 XXY= -0.0005 XXZ= 2.4136 XZZ= -4.3625 YZZ= -0.0001 YYZ= -4.5720 XYZ= 0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1024.5964 YYYY= -454.4619 ZZZZ= -400.7786 XXXY= 0.0008 XXXZ= -25.1044 YYYX= -0.0004 YYYZ= -0.0003 ZZZX= 1.5828 ZZZY= 0.0008 XXYY= -270.0743 XXZZ= -230.4976 YYZZ= -137.1062 XXYZ= -0.0007 YYXZ= -2.5023 ZZXY= -0.0002 N-N= 6.508931298738D+02 E-N=-2.466800947431D+03 KE= 4.958819560019D+02 Exact polarizability: 121.983 0.000 97.331 -6.360 0.000 86.877 Approx polarizability: 206.105 0.002 182.118 -7.883 0.001 129.079 Rotating derivatives to standard orientation. Full mass-weighted force constant matrix: Low frequencies --- -530.6260 -6.8103 -1.9993 -0.0012 -0.0012 -0.0011 Low frequencies --- 12.5084 99.5882 123.8383 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 22.5680379 4.9872574 9.0484961 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -530.6259 99.5830 123.8344 Red. masses -- 6.9492 4.2784 2.4449 Frc consts -- 1.1528 0.0250 0.0221 IR Inten -- 0.4209 0.0079 10.1927 Atom AN X Y Z X Y Z X Y Z 1 8 0.03 0.02 -0.03 -0.03 0.08 0.15 0.09 -0.01 0.13 2 8 0.03 -0.02 -0.03 0.03 0.08 -0.15 0.09 0.01 0.13 3 6 0.04 0.00 -0.01 0.00 0.18 0.00 -0.18 0.00 -0.15 4 1 0.04 0.00 -0.01 0.00 0.18 0.00 -0.11 0.00 -0.63 5 1 0.04 0.00 -0.01 0.00 0.30 0.00 -0.67 0.00 -0.06 6 6 0.00 0.00 0.02 -0.07 -0.15 0.02 -0.02 0.00 -0.04 7 1 0.03 -0.01 0.14 -0.09 -0.24 0.08 -0.04 -0.01 -0.07 8 1 0.11 0.02 -0.10 -0.07 -0.10 -0.02 -0.05 0.01 -0.02 9 6 0.00 0.00 0.02 0.07 -0.15 -0.02 -0.02 0.00 -0.04 10 1 0.03 0.01 0.14 0.09 -0.24 -0.08 -0.04 0.01 -0.07 11 1 0.11 -0.02 -0.10 0.07 -0.10 0.02 -0.05 -0.01 -0.02 12 6 0.28 -0.10 0.20 -0.05 -0.06 0.06 0.00 0.00 0.02 13 1 -0.23 0.15 -0.19 -0.07 -0.18 0.15 -0.04 0.00 0.01 14 6 0.28 0.10 0.20 0.05 -0.06 -0.06 0.00 0.00 0.02 15 1 -0.23 -0.15 -0.19 0.07 -0.18 -0.15 -0.04 0.00 0.01 16 6 -0.33 0.08 -0.14 0.19 -0.06 -0.01 0.01 0.00 -0.03 17 1 -0.15 0.06 -0.05 0.31 -0.06 -0.07 0.02 0.00 -0.03 18 6 -0.33 -0.08 -0.14 -0.19 -0.06 0.01 0.01 0.00 -0.03 19 1 -0.15 -0.06 -0.05 -0.31 -0.06 0.07 0.02 0.00 -0.03 20 6 -0.01 0.06 -0.03 0.08 0.09 -0.02 0.02 0.00 -0.02 21 1 0.16 0.00 0.14 0.14 0.17 -0.03 0.03 0.00 -0.01 22 6 -0.01 -0.06 -0.03 -0.08 0.09 0.02 0.02 0.00 -0.02 23 1 0.16 0.00 0.14 -0.14 0.17 0.03 0.03 0.00 -0.01 4 5 6 A A A Frequencies -- 135.8189 174.8630 203.2110 Red. masses -- 4.5275 4.1137 1.8512 Frc consts -- 0.0492 0.0741 0.0450 IR Inten -- 0.0175 0.5894 0.0371 Atom AN X Y Z X Y Z X Y Z 1 8 -0.08 0.02 -0.18 0.12 0.00 0.10 0.04 -0.01 0.05 2 8 0.08 0.02 0.18 0.12 0.00 0.10 -0.04 -0.01 -0.05 3 6 0.00 -0.02 0.00 0.18 0.00 0.15 0.00 0.00 0.00 4 1 0.00 0.06 0.00 0.16 0.00 0.25 0.00 -0.04 0.00 5 1 0.00 -0.21 0.00 0.28 0.00 0.13 0.00 0.05 0.00 6 6 0.03 0.01 -0.05 -0.22 0.00 -0.11 0.16 -0.01 0.05 7 1 0.10 0.05 0.13 -0.24 0.02 -0.23 0.31 0.16 0.31 8 1 0.20 0.04 -0.23 -0.31 -0.01 -0.02 0.42 -0.21 -0.10 9 6 -0.03 0.01 0.05 -0.22 0.00 -0.11 -0.16 -0.01 -0.05 10 1 -0.10 0.05 -0.13 -0.24 -0.02 -0.23 -0.31 0.16 -0.31 11 1 -0.20 0.04 0.23 -0.31 0.01 -0.02 -0.42 -0.21 0.10 12 6 -0.06 0.07 -0.09 -0.02 0.01 -0.09 0.01 -0.02 0.00 13 1 0.09 0.09 -0.05 -0.09 -0.01 -0.10 0.00 -0.03 0.01 14 6 0.06 0.07 0.09 -0.02 -0.01 -0.09 -0.01 -0.02 0.00 15 1 -0.09 0.09 0.05 -0.09 0.01 -0.10 0.00 -0.03 -0.01 16 6 0.21 -0.07 0.16 -0.04 0.00 -0.06 0.00 0.02 -0.01 17 1 0.28 -0.08 0.22 -0.04 0.00 -0.07 0.03 0.01 -0.02 18 6 -0.21 -0.07 -0.16 -0.04 0.00 -0.06 0.00 0.02 0.01 19 1 -0.28 -0.08 -0.22 -0.04 0.00 -0.07 -0.03 0.01 0.02 20 6 0.08 -0.02 0.08 0.05 0.00 0.06 0.02 0.03 0.02 21 1 0.16 -0.05 0.15 0.16 0.00 0.13 0.06 0.03 0.06 22 6 -0.08 -0.02 -0.08 0.05 0.00 0.06 -0.02 0.03 -0.02 23 1 -0.16 -0.05 -0.15 0.16 0.00 0.13 -0.06 0.03 -0.06 7 8 9 A A A Frequencies -- 245.0698 279.4556 370.6117 Red. masses -- 6.9649 4.5377 3.0109 Frc consts -- 0.2465 0.2088 0.2437 IR Inten -- 0.3911 0.2729 0.6252 Atom AN X Y Z X Y Z X Y Z 1 8 0.31 0.06 0.10 -0.17 0.01 -0.01 0.03 -0.01 0.03 2 8 -0.31 0.06 -0.10 -0.17 -0.01 -0.01 0.03 0.01 0.03 3 6 0.00 -0.05 0.00 -0.13 0.00 0.05 0.00 0.00 -0.01 4 1 0.00 -0.35 0.00 -0.14 0.00 0.13 0.01 0.00 -0.07 5 1 0.00 0.08 0.00 -0.04 0.00 0.04 -0.05 0.00 0.00 6 6 -0.04 -0.07 -0.05 0.00 0.00 -0.11 0.13 0.00 0.04 7 1 -0.05 -0.10 -0.05 0.00 0.00 -0.14 0.19 -0.01 0.28 8 1 -0.05 -0.01 -0.07 -0.02 -0.01 -0.09 0.32 0.00 -0.15 9 6 0.04 -0.07 0.05 0.00 0.00 -0.11 0.13 0.00 0.04 10 1 0.05 -0.10 0.05 0.00 0.00 -0.14 0.19 0.01 0.28 11 1 0.05 -0.01 0.07 -0.02 0.01 -0.09 0.32 0.00 -0.15 12 6 0.12 0.25 0.00 -0.05 -0.01 0.12 -0.11 0.00 -0.16 13 1 0.22 0.31 -0.01 -0.08 0.03 0.07 -0.18 -0.01 -0.17 14 6 -0.12 0.25 0.00 -0.05 0.01 0.12 -0.11 0.00 -0.16 15 1 -0.22 0.31 0.01 -0.08 -0.03 0.07 -0.18 0.01 -0.17 16 6 0.05 -0.10 0.08 0.05 0.01 -0.10 -0.12 0.01 -0.04 17 1 -0.01 -0.09 0.06 0.08 0.01 -0.12 -0.20 0.03 -0.08 18 6 -0.05 -0.10 -0.08 0.05 -0.01 -0.10 -0.12 -0.01 -0.04 19 1 0.01 -0.09 -0.06 0.08 -0.01 -0.12 -0.20 -0.03 -0.08 20 6 0.02 -0.12 0.04 0.25 0.00 0.08 0.04 0.00 0.12 21 1 0.02 -0.14 0.05 0.46 0.00 0.23 0.14 0.02 0.18 22 6 -0.02 -0.12 -0.04 0.25 0.00 0.08 0.04 0.00 0.12 23 1 -0.02 -0.14 -0.05 0.46 0.00 0.23 0.14 -0.02 0.18 10 11 12 A A A Frequencies -- 508.0469 539.4773 593.4790 Red. masses -- 4.7283 3.9861 3.8643 Frc consts -- 0.7191 0.6835 0.8019 IR Inten -- 6.1515 0.9375 0.0247 Atom AN X Y Z X Y Z X Y Z 1 8 0.06 -0.03 0.06 0.01 0.01 0.01 -0.05 0.03 -0.06 2 8 -0.06 -0.03 -0.06 -0.01 0.01 -0.01 0.05 0.03 0.06 3 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 4 1 0.00 -0.05 0.00 0.00 0.02 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 6 6 -0.02 0.12 0.05 -0.03 0.14 0.16 -0.01 0.06 0.04 7 1 0.01 0.11 0.18 -0.08 0.09 0.12 0.05 0.08 0.25 8 1 0.10 0.11 -0.06 -0.09 0.09 0.25 0.17 0.03 -0.11 9 6 0.02 0.12 -0.05 0.03 0.14 -0.16 0.01 0.06 -0.04 10 1 -0.01 0.11 -0.18 0.08 0.09 -0.12 -0.05 0.08 -0.25 11 1 -0.10 0.11 0.06 0.09 0.09 -0.25 -0.17 0.03 0.11 12 6 -0.20 0.00 -0.17 0.00 0.00 -0.03 0.19 0.00 0.18 13 1 -0.13 -0.03 -0.12 -0.10 0.05 -0.11 0.24 -0.04 0.23 14 6 0.20 0.00 0.17 0.00 0.00 0.03 -0.19 0.00 -0.18 15 1 0.13 -0.03 0.12 0.10 0.05 0.11 -0.24 -0.04 -0.23 16 6 0.11 -0.05 0.01 0.02 -0.03 -0.14 0.10 -0.03 -0.01 17 1 -0.03 -0.03 0.06 -0.01 -0.05 0.10 -0.05 -0.02 0.02 18 6 -0.11 -0.05 -0.01 -0.02 -0.03 0.14 -0.10 -0.03 0.01 19 1 0.03 -0.03 -0.06 0.01 -0.05 -0.10 0.05 -0.02 -0.02 20 6 -0.13 -0.05 -0.20 0.21 -0.14 0.00 -0.03 -0.06 -0.16 21 1 -0.30 0.03 -0.37 0.46 -0.05 0.11 -0.17 0.04 -0.33 22 6 0.13 -0.05 0.20 -0.21 -0.14 0.00 0.03 -0.06 0.16 23 1 0.30 0.03 0.37 -0.46 -0.05 -0.11 0.17 0.04 0.33 13 14 15 A A A Frequencies -- 595.1462 707.7066 745.3340 Red. masses -- 5.3902 1.2403 5.5072 Frc consts -- 1.1249 0.3660 1.8025 IR Inten -- 0.8579 29.5581 2.0204 Atom AN X Y Z X Y Z X Y Z 1 8 -0.01 0.00 0.01 -0.01 0.04 0.00 0.00 0.35 0.00 2 8 -0.01 0.00 0.01 -0.01 -0.04 0.00 0.00 -0.35 0.00 3 6 -0.01 0.00 0.01 -0.02 0.00 0.01 -0.12 0.00 0.12 4 1 -0.01 0.00 0.01 -0.02 0.00 0.01 -0.15 0.00 0.10 5 1 -0.02 0.00 0.01 -0.03 0.00 0.02 -0.26 0.00 0.18 6 6 -0.05 -0.05 0.20 0.00 0.00 0.02 0.02 0.01 0.00 7 1 -0.09 0.04 -0.04 0.00 -0.02 0.01 -0.03 -0.04 -0.08 8 1 -0.14 0.12 0.20 -0.01 0.01 0.02 -0.05 0.04 0.05 9 6 -0.05 0.05 0.20 0.00 0.00 0.02 0.02 -0.01 0.00 10 1 -0.09 -0.04 -0.04 0.00 0.02 0.01 -0.03 0.04 -0.08 11 1 -0.14 -0.12 0.20 -0.01 -0.01 0.02 -0.05 -0.04 0.05 12 6 -0.05 -0.02 -0.07 0.01 -0.02 -0.03 0.09 0.02 -0.08 13 1 -0.21 0.00 -0.15 -0.27 0.06 -0.20 -0.13 -0.22 0.04 14 6 -0.05 0.02 -0.07 0.01 0.02 -0.03 0.09 -0.02 -0.08 15 1 -0.21 0.00 -0.15 -0.27 -0.06 -0.20 -0.13 0.22 0.04 16 6 0.02 0.31 0.02 0.02 -0.05 0.01 0.01 -0.01 0.00 17 1 0.05 0.30 0.09 0.39 -0.11 0.24 -0.20 0.03 -0.13 18 6 0.02 -0.31 0.02 0.02 0.05 0.01 0.01 0.01 0.00 19 1 0.05 -0.30 0.09 0.39 0.11 0.24 -0.20 -0.03 -0.13 20 6 0.14 0.03 -0.17 -0.04 0.02 -0.04 0.03 -0.01 0.04 21 1 0.03 -0.21 -0.07 0.31 -0.03 0.24 -0.28 0.07 -0.23 22 6 0.14 -0.03 -0.17 -0.04 -0.02 -0.04 0.03 0.01 0.04 23 1 0.03 0.21 -0.07 0.31 0.03 0.24 -0.28 -0.07 -0.23 16 17 18 A A A Frequencies -- 779.2039 811.8975 832.2507 Red. masses -- 1.2025 1.8194 1.4487 Frc consts -- 0.4302 0.7066 0.5912 IR Inten -- 9.3095 0.0107 19.5287 Atom AN X Y Z X Y Z X Y Z 1 8 0.01 0.04 0.00 -0.04 -0.05 0.03 0.01 -0.01 -0.01 2 8 0.01 -0.04 0.00 0.04 -0.05 -0.03 -0.01 -0.01 0.01 3 6 0.00 0.00 0.01 0.00 -0.03 0.00 0.00 -0.02 0.00 4 1 0.00 0.00 -0.01 0.00 0.02 0.00 0.00 -0.08 0.00 5 1 -0.02 0.00 0.01 0.00 -0.01 0.00 0.00 -0.06 0.00 6 6 -0.03 -0.03 -0.02 -0.03 -0.02 -0.02 0.02 0.01 0.06 7 1 0.07 0.09 0.16 0.00 -0.04 0.10 -0.03 -0.01 -0.06 8 1 0.16 -0.12 -0.15 0.06 -0.03 -0.10 -0.07 -0.01 0.16 9 6 -0.03 0.03 -0.02 0.03 -0.02 0.02 -0.02 0.01 -0.06 10 1 0.07 -0.09 0.16 0.00 -0.04 -0.10 0.03 -0.01 0.06 11 1 0.16 0.12 -0.15 -0.06 -0.03 0.10 0.07 -0.01 -0.16 12 6 -0.01 0.02 -0.01 -0.08 0.08 0.02 -0.08 0.05 0.04 13 1 0.36 -0.21 0.32 0.19 -0.06 0.23 0.36 -0.21 0.41 14 6 -0.01 -0.02 -0.01 0.08 0.08 -0.02 0.08 0.05 -0.04 15 1 0.36 0.21 0.31 -0.19 -0.06 -0.23 -0.36 -0.21 -0.41 16 6 -0.02 0.05 0.00 0.02 0.06 0.01 -0.02 -0.02 -0.01 17 1 0.07 0.03 0.09 -0.47 0.14 -0.25 0.18 -0.05 0.11 18 6 -0.02 -0.05 0.00 -0.02 0.06 -0.01 0.02 -0.02 0.01 19 1 0.07 -0.03 0.09 0.47 0.14 0.25 -0.18 -0.05 -0.11 20 6 -0.03 0.00 -0.03 0.09 -0.04 0.02 -0.06 0.01 0.00 21 1 0.22 -0.09 0.22 -0.13 0.00 -0.16 0.14 -0.04 0.18 22 6 -0.03 0.00 -0.03 -0.09 -0.04 -0.02 0.06 0.01 0.00 23 1 0.22 0.09 0.22 0.13 0.00 0.16 -0.14 -0.04 -0.18 19 20 21 A A A Frequencies -- 837.2365 851.7706 874.7358 Red. masses -- 2.0591 1.5297 3.3700 Frc consts -- 0.8504 0.6539 1.5193 IR Inten -- 0.0187 0.2193 18.1767 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.13 0.11 -0.11 2 8 0.00 0.01 0.00 0.00 0.00 0.00 -0.13 0.11 0.11 3 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.13 0.00 4 1 0.00 0.00 0.01 0.01 0.00 0.00 0.00 -0.16 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.08 0.00 6 6 0.11 -0.13 -0.09 0.04 0.07 0.09 -0.02 -0.01 0.01 7 1 -0.09 -0.41 -0.35 -0.13 -0.15 -0.15 -0.01 -0.04 0.06 8 1 -0.22 0.18 0.07 -0.21 0.31 0.21 0.01 -0.03 -0.01 9 6 0.11 0.13 -0.09 0.04 -0.07 0.09 0.02 -0.01 -0.01 10 1 -0.09 0.41 -0.35 -0.13 0.15 -0.15 0.01 -0.04 -0.06 11 1 -0.22 -0.18 0.07 -0.21 -0.31 0.21 -0.01 -0.03 0.01 12 6 0.00 0.00 -0.01 -0.01 0.01 -0.01 0.00 -0.18 -0.08 13 1 0.06 -0.05 0.06 0.19 -0.12 0.17 0.34 -0.37 0.18 14 6 0.00 0.00 -0.01 -0.01 -0.01 -0.01 0.00 -0.18 0.08 15 1 0.06 0.05 0.06 0.19 0.12 0.17 -0.34 -0.38 -0.18 16 6 -0.03 0.07 0.04 -0.02 -0.06 -0.06 0.00 0.04 0.01 17 1 -0.02 0.06 0.21 -0.13 -0.04 -0.20 -0.23 0.07 -0.10 18 6 -0.03 -0.07 0.04 -0.02 0.06 -0.06 0.00 0.04 -0.01 19 1 -0.02 -0.06 0.21 -0.13 0.04 -0.20 0.23 0.07 0.10 20 6 -0.05 0.01 0.04 -0.01 -0.01 -0.04 0.04 -0.02 0.03 21 1 0.00 -0.02 0.11 0.27 0.01 0.14 -0.14 -0.01 -0.11 22 6 -0.05 -0.01 0.04 -0.01 0.01 -0.04 -0.04 -0.02 -0.03 23 1 0.00 0.02 0.11 0.27 -0.01 0.14 0.14 -0.01 0.11 22 23 24 A A A Frequencies -- 921.8911 946.3920 959.9765 Red. masses -- 2.2160 3.2348 1.2930 Frc consts -- 1.1096 1.7070 0.7020 IR Inten -- 0.4055 51.3663 1.5196 Atom AN X Y Z X Y Z X Y Z 1 8 0.01 0.03 -0.01 -0.02 0.17 0.03 0.01 0.02 -0.01 2 8 -0.01 0.03 0.01 0.02 0.17 -0.03 0.01 -0.02 -0.01 3 6 0.00 -0.05 0.00 0.00 -0.33 0.00 0.01 0.00 -0.01 4 1 0.00 -0.12 0.00 0.00 -0.48 0.00 0.00 0.00 0.00 5 1 0.00 -0.05 0.00 0.00 -0.19 0.00 0.02 0.00 -0.01 6 6 0.05 0.04 -0.14 -0.01 -0.01 0.04 0.00 -0.04 -0.02 7 1 0.09 0.24 -0.28 -0.02 -0.06 0.06 0.03 0.01 0.01 8 1 0.05 0.20 -0.21 0.00 -0.06 0.05 0.01 -0.15 0.02 9 6 -0.05 0.04 0.14 0.01 -0.01 -0.04 0.00 0.04 -0.02 10 1 -0.09 0.24 0.28 0.02 -0.06 -0.06 0.03 -0.01 0.01 11 1 -0.05 0.20 0.21 0.00 -0.06 -0.05 0.01 0.15 0.02 12 6 -0.03 0.00 0.01 -0.04 -0.02 0.03 0.00 0.03 0.03 13 1 0.01 -0.10 0.11 -0.40 -0.21 0.07 -0.12 0.20 -0.14 14 6 0.03 0.00 -0.01 0.04 -0.02 -0.03 0.00 -0.03 0.03 15 1 -0.01 -0.10 -0.11 0.40 -0.21 -0.07 -0.12 -0.20 -0.14 16 6 -0.02 -0.12 -0.09 0.00 0.03 0.02 0.04 -0.01 0.06 17 1 -0.05 -0.11 -0.25 0.04 0.03 0.07 -0.50 0.07 -0.16 18 6 0.02 -0.12 0.09 0.00 0.03 -0.02 0.04 0.01 0.06 19 1 0.05 -0.11 0.25 -0.04 0.03 -0.07 -0.50 -0.07 -0.16 20 6 0.04 0.04 -0.04 0.01 -0.01 0.03 -0.03 -0.03 -0.04 21 1 0.21 0.24 -0.07 -0.20 -0.04 -0.09 0.24 -0.10 0.20 22 6 -0.04 0.04 0.04 -0.01 -0.01 -0.03 -0.03 0.03 -0.04 23 1 -0.21 0.24 0.07 0.20 -0.04 0.09 0.25 0.10 0.20 25 26 27 A A A Frequencies -- 961.9267 1005.3347 1010.8636 Red. masses -- 1.7951 5.3387 1.7143 Frc consts -- 0.9787 3.1791 1.0321 IR Inten -- 10.5904 19.1393 7.5852 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 -0.02 0.00 -0.05 -0.16 0.02 0.01 -0.01 0.00 2 8 0.00 -0.02 0.00 -0.05 0.16 0.02 -0.01 -0.01 0.00 3 6 0.00 0.03 0.00 -0.27 0.00 0.27 0.00 0.02 0.00 4 1 0.00 0.05 0.00 -0.27 0.00 0.26 0.00 0.02 0.00 5 1 0.00 0.03 0.00 -0.26 0.00 0.26 0.00 0.00 0.00 6 6 0.02 0.04 0.07 -0.01 -0.02 0.00 0.02 -0.03 -0.08 7 1 -0.02 0.06 -0.09 0.02 0.04 0.00 0.04 -0.01 -0.05 8 1 -0.06 0.07 0.13 0.04 -0.12 0.00 0.01 -0.05 -0.06 9 6 -0.02 0.04 -0.07 -0.01 0.02 0.00 -0.02 -0.03 0.08 10 1 0.02 0.06 0.09 0.02 -0.04 0.00 -0.04 -0.01 0.05 11 1 0.06 0.07 -0.13 0.04 0.12 0.00 -0.01 -0.05 0.06 12 6 0.01 0.01 0.01 0.21 -0.06 -0.18 -0.02 0.02 -0.01 13 1 0.06 0.04 0.00 0.15 -0.25 -0.08 0.08 -0.01 0.05 14 6 -0.01 0.01 -0.01 0.21 0.06 -0.18 0.02 0.02 0.01 15 1 -0.06 0.04 0.00 0.15 0.25 -0.08 -0.08 -0.01 -0.05 16 6 -0.01 -0.10 -0.01 0.02 -0.03 0.04 -0.05 0.09 -0.04 17 1 0.11 -0.11 -0.02 -0.24 0.00 -0.02 0.48 0.00 0.33 18 6 0.01 -0.10 0.01 0.02 0.03 0.04 0.05 0.09 0.04 19 1 -0.11 -0.11 0.02 -0.24 0.00 -0.02 -0.48 0.00 -0.33 20 6 0.03 0.04 0.12 0.00 -0.01 -0.03 0.08 -0.06 -0.05 21 1 -0.52 0.13 -0.33 0.09 -0.01 0.03 -0.16 0.03 -0.28 22 6 -0.03 0.04 -0.12 0.00 0.01 -0.03 -0.08 -0.06 0.05 23 1 0.52 0.13 0.33 0.09 0.01 0.03 0.16 0.03 0.28 28 29 30 A A A Frequencies -- 1019.5527 1046.9891 1067.9012 Red. masses -- 2.7416 2.0066 2.0176 Frc consts -- 1.6791 1.2960 1.3557 IR Inten -- 5.2551 5.5782 94.0478 Atom AN X Y Z X Y Z X Y Z 1 8 0.01 0.00 -0.01 -0.01 0.01 0.01 0.07 0.00 -0.06 2 8 0.01 0.00 -0.01 0.01 0.01 -0.01 0.07 0.00 -0.06 3 6 -0.04 0.00 0.03 0.00 -0.01 0.00 -0.12 0.00 0.13 4 1 -0.04 0.00 0.04 0.00 0.02 0.00 -0.12 0.00 0.11 5 1 -0.02 0.00 0.03 0.00 0.05 0.00 -0.09 0.00 0.11 6 6 0.03 0.15 -0.06 0.17 -0.02 0.01 -0.01 -0.02 0.02 7 1 0.05 0.32 -0.23 -0.02 -0.13 -0.44 -0.03 -0.10 0.07 8 1 0.04 0.17 -0.07 -0.26 0.05 0.37 0.00 0.12 -0.05 9 6 0.03 -0.15 -0.06 -0.17 -0.02 -0.01 -0.01 0.02 0.02 10 1 0.05 -0.32 -0.23 0.02 -0.13 0.44 -0.03 0.10 0.07 11 1 0.04 -0.17 -0.07 0.26 0.05 -0.37 0.00 -0.12 -0.05 12 6 0.01 0.03 0.00 0.03 -0.01 -0.03 -0.04 0.11 0.03 13 1 0.00 0.13 -0.09 0.05 0.00 -0.03 0.29 0.50 -0.16 14 6 0.01 -0.03 0.00 -0.03 -0.01 0.03 -0.04 -0.11 0.03 15 1 0.00 -0.13 -0.09 -0.05 0.00 0.03 0.29 -0.50 -0.16 16 6 0.05 0.13 0.03 0.07 0.04 0.05 -0.03 0.00 -0.04 17 1 0.14 0.16 -0.32 -0.13 0.07 -0.06 0.14 -0.03 0.08 18 6 0.05 -0.13 0.03 -0.07 0.04 -0.05 -0.03 0.00 -0.04 19 1 0.14 -0.16 -0.32 0.13 0.07 0.06 0.14 0.03 0.08 20 6 -0.11 0.10 0.06 0.03 -0.02 -0.06 0.01 -0.03 0.00 21 1 0.03 0.06 0.21 0.01 -0.01 -0.08 -0.05 -0.08 -0.02 22 6 -0.11 -0.10 0.06 -0.03 -0.02 0.06 0.01 0.03 0.00 23 1 0.03 -0.06 0.21 -0.01 -0.01 0.08 -0.06 0.08 -0.02 31 32 33 A A A Frequencies -- 1092.5409 1107.4955 1152.1053 Red. masses -- 3.2141 1.6987 1.4846 Frc consts -- 2.2604 1.2276 1.1610 IR Inten -- 0.6313 0.6539 6.7128 Atom AN X Y Z X Y Z X Y Z 1 8 0.10 -0.04 -0.10 0.01 0.00 0.00 0.02 0.01 0.05 2 8 -0.10 -0.04 0.10 0.01 0.00 0.00 0.02 -0.01 0.05 3 6 0.00 0.12 0.00 -0.01 0.00 0.01 -0.12 0.00 -0.14 4 1 0.00 -0.17 0.00 -0.01 0.00 0.01 -0.27 0.00 0.65 5 1 0.00 -0.20 0.00 -0.01 0.00 0.01 0.61 0.00 -0.28 6 6 0.03 0.00 0.01 -0.02 -0.11 0.05 0.00 0.00 0.00 7 1 -0.01 -0.04 -0.08 -0.01 -0.15 0.11 -0.01 -0.03 0.02 8 1 -0.04 0.01 0.07 -0.03 -0.25 0.12 0.01 0.03 -0.02 9 6 -0.03 0.00 -0.01 -0.02 0.11 0.05 0.00 0.00 0.00 10 1 0.01 -0.04 0.08 -0.01 0.15 0.11 -0.01 0.03 0.02 11 1 0.04 0.01 -0.07 -0.03 0.25 0.12 0.01 -0.03 -0.02 12 6 -0.13 0.00 0.21 -0.01 0.01 0.00 0.02 0.01 -0.01 13 1 -0.58 0.11 -0.04 0.03 0.03 0.00 0.02 0.01 -0.01 14 6 0.13 0.00 -0.21 -0.01 -0.01 0.00 0.02 -0.01 -0.01 15 1 0.58 0.11 0.04 0.03 -0.03 0.00 0.02 -0.01 -0.01 16 6 0.02 0.01 0.02 0.04 0.01 -0.06 0.00 0.00 0.00 17 1 -0.04 0.02 -0.01 0.11 0.03 -0.31 0.02 0.00 -0.02 18 6 -0.02 0.01 -0.02 0.04 -0.01 -0.06 0.00 0.00 0.00 19 1 0.04 0.02 0.01 0.11 -0.03 -0.31 0.02 0.00 -0.02 20 6 0.02 -0.01 -0.01 -0.04 0.10 0.03 0.00 0.00 0.00 21 1 -0.01 -0.01 -0.02 0.14 0.46 -0.10 -0.01 -0.02 0.01 22 6 -0.02 -0.01 0.01 -0.04 -0.10 0.03 0.00 0.00 0.00 23 1 0.01 -0.01 0.02 0.14 -0.46 -0.10 -0.01 0.02 0.01 34 35 36 A A A Frequencies -- 1178.5554 1179.0774 1201.7115 Red. masses -- 1.1273 1.1698 1.0529 Frc consts -- 0.9226 0.9582 0.8958 IR Inten -- 41.2297 0.0018 0.0212 Atom AN X Y Z X Y Z X Y Z 1 8 0.03 0.00 -0.02 0.00 0.00 0.00 0.02 0.01 0.02 2 8 0.03 0.00 -0.02 0.00 0.00 0.00 -0.02 0.01 -0.02 3 6 -0.03 0.00 0.01 0.00 0.00 0.00 0.00 -0.03 0.00 4 1 -0.04 0.00 0.05 0.00 0.02 0.00 0.00 0.70 0.00 5 1 0.05 0.00 -0.01 0.00 -0.02 0.00 0.00 -0.71 0.00 6 6 0.01 0.02 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 7 1 0.06 0.29 -0.19 -0.01 -0.06 0.04 0.00 -0.01 0.00 8 1 -0.02 -0.03 0.05 -0.01 -0.11 0.05 0.00 0.01 0.00 9 6 0.01 -0.02 0.00 0.01 -0.01 -0.01 0.00 0.00 0.00 10 1 0.06 -0.29 -0.19 0.01 -0.06 -0.04 0.00 -0.01 0.00 11 1 -0.02 0.03 0.05 0.01 -0.11 -0.05 0.00 0.01 0.00 12 6 -0.03 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.01 13 1 0.01 -0.02 0.04 0.00 0.00 0.01 -0.02 -0.03 0.02 14 6 -0.03 0.01 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 15 1 0.01 0.02 0.04 0.00 0.00 -0.01 0.01 -0.03 -0.02 16 6 -0.02 0.00 0.01 -0.04 -0.04 0.05 0.00 0.00 0.00 17 1 -0.18 -0.02 0.37 -0.29 -0.05 0.46 0.01 0.00 -0.02 18 6 -0.02 0.00 0.01 0.04 -0.04 -0.05 0.00 0.00 0.00 19 1 -0.18 0.02 0.37 0.29 -0.05 -0.46 -0.01 0.00 0.02 20 6 0.01 0.02 -0.01 0.02 0.03 -0.02 0.00 0.00 0.00 21 1 0.17 0.38 -0.15 0.16 0.36 -0.14 0.00 -0.01 0.00 22 6 0.01 -0.02 -0.01 -0.02 0.03 0.02 0.00 0.00 0.00 23 1 0.17 -0.38 -0.15 -0.16 0.36 0.14 0.00 -0.01 0.00 37 38 39 A A A Frequencies -- 1201.9526 1228.2795 1289.4913 Red. masses -- 1.7797 1.2332 1.0925 Frc consts -- 1.5148 1.0962 1.0703 IR Inten -- 201.3001 36.7703 3.1114 Atom AN X Y Z X Y Z X Y Z 1 8 -0.09 0.02 0.08 0.04 -0.01 -0.04 0.00 0.00 0.00 2 8 -0.09 -0.02 0.08 0.04 0.01 -0.04 0.00 0.00 0.00 3 6 0.09 0.00 -0.06 -0.03 0.00 0.03 0.00 0.00 0.00 4 1 0.08 0.00 -0.09 -0.03 0.00 0.03 0.00 -0.01 0.00 5 1 -0.03 0.00 -0.02 -0.02 0.00 0.02 0.00 0.02 0.00 6 6 -0.02 0.00 0.01 -0.04 0.00 0.00 0.05 -0.01 0.03 7 1 -0.03 -0.05 0.05 -0.06 -0.21 0.20 -0.07 -0.40 0.13 8 1 0.08 0.31 -0.24 0.10 0.39 -0.32 0.04 0.51 -0.21 9 6 -0.02 0.00 0.01 -0.04 0.00 0.00 -0.05 -0.01 -0.03 10 1 -0.03 0.05 0.05 -0.06 0.21 0.20 0.07 -0.40 -0.13 11 1 0.08 -0.31 -0.24 0.10 -0.39 -0.32 -0.04 0.51 0.21 12 6 0.06 0.05 -0.05 -0.01 -0.01 0.03 0.00 0.00 -0.01 13 1 0.28 0.29 -0.17 -0.24 -0.18 0.09 -0.02 -0.03 0.01 14 6 0.06 -0.05 -0.05 -0.01 0.01 0.03 0.00 0.00 0.01 15 1 0.28 -0.29 -0.17 -0.24 0.18 0.09 0.02 -0.03 -0.01 16 6 0.02 0.01 0.00 0.04 0.01 0.02 -0.02 0.00 -0.01 17 1 -0.10 0.01 0.16 -0.10 0.02 0.01 -0.01 -0.01 0.05 18 6 0.02 -0.01 0.00 0.04 -0.01 0.02 0.02 0.00 0.01 19 1 -0.10 -0.01 0.16 -0.10 -0.02 0.01 0.01 -0.01 -0.05 20 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.01 21 1 0.10 0.23 -0.09 0.05 0.13 -0.04 0.02 0.02 0.00 22 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 23 1 0.10 -0.23 -0.09 0.05 -0.13 -0.04 -0.02 0.02 0.00 40 41 42 A A A Frequencies -- 1302.8812 1311.0103 1360.9179 Red. masses -- 1.2654 1.9380 1.3195 Frc consts -- 1.2655 1.9625 1.4399 IR Inten -- 0.0063 5.1580 0.8501 Atom AN X Y Z X Y Z X Y Z 1 8 -0.01 0.03 0.03 0.00 0.01 0.00 0.00 0.00 0.00 2 8 0.01 0.03 -0.03 0.00 -0.01 0.00 0.00 0.00 0.00 3 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 -0.25 0.00 -0.01 0.00 0.03 0.00 -0.03 0.00 5 1 0.00 -0.28 0.00 -0.01 0.00 0.00 0.00 -0.02 0.00 6 6 0.00 0.00 0.00 0.01 0.12 -0.08 0.02 0.08 -0.07 7 1 -0.01 -0.02 0.00 -0.09 -0.42 0.34 -0.06 -0.37 0.28 8 1 0.01 0.03 -0.02 -0.08 -0.22 0.17 -0.08 -0.24 0.18 9 6 0.00 0.00 0.00 0.01 -0.12 -0.08 -0.02 0.08 0.07 10 1 0.01 -0.02 0.00 -0.09 0.42 0.34 0.06 -0.37 -0.28 11 1 -0.01 0.03 0.02 -0.08 0.22 0.17 0.08 -0.24 -0.18 12 6 -0.06 -0.06 0.05 -0.02 -0.02 -0.01 0.00 0.00 0.00 13 1 0.38 0.47 -0.23 0.15 0.08 -0.04 0.00 0.00 0.01 14 6 0.06 -0.06 -0.05 -0.02 0.02 -0.01 0.00 0.00 0.00 15 1 -0.38 0.47 0.23 0.15 -0.08 -0.04 0.00 0.00 -0.01 16 6 0.00 0.00 0.00 -0.04 0.02 0.10 -0.02 -0.01 0.03 17 1 0.00 0.00 0.00 0.02 0.02 0.03 0.16 -0.01 -0.27 18 6 0.00 0.00 0.00 -0.04 -0.02 0.10 0.02 -0.01 -0.03 19 1 0.00 0.00 0.00 0.02 -0.02 0.03 -0.16 -0.01 0.27 20 6 0.00 0.00 0.00 0.05 0.05 -0.05 -0.02 -0.03 0.02 21 1 0.01 0.01 0.00 0.09 0.14 -0.09 0.10 0.23 -0.08 22 6 0.00 0.00 0.00 0.05 -0.05 -0.05 0.02 -0.03 -0.02 23 1 -0.01 0.01 0.00 0.09 -0.14 -0.09 -0.10 0.23 0.08 43 44 45 A A A Frequencies -- 1394.7591 1447.8646 1456.6874 Red. masses -- 1.5802 2.5175 1.3340 Frc consts -- 1.8112 3.1094 1.6677 IR Inten -- 2.6592 75.8408 3.7989 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 -0.02 -0.03 0.00 0.04 0.02 -0.03 2 8 0.00 0.00 0.00 -0.02 0.03 0.00 -0.04 0.02 0.03 3 6 0.00 0.01 0.00 0.02 0.00 -0.02 0.00 -0.12 0.00 4 1 0.00 -0.04 0.00 0.02 0.00 0.01 0.00 0.64 0.00 5 1 0.00 -0.04 0.00 -0.02 0.00 0.00 0.00 0.70 0.00 6 6 0.03 0.04 -0.09 0.00 0.07 0.00 0.00 0.01 0.00 7 1 0.00 -0.22 0.16 -0.07 -0.20 0.11 -0.02 -0.05 0.00 8 1 -0.07 -0.14 0.10 -0.02 -0.24 0.17 0.03 -0.02 -0.01 9 6 -0.03 0.04 0.09 0.00 -0.07 0.00 0.00 0.01 0.00 10 1 0.00 -0.22 -0.16 -0.07 0.20 0.11 0.02 -0.05 0.00 11 1 0.07 -0.14 -0.10 -0.02 0.24 0.17 -0.03 -0.02 0.01 12 6 0.00 0.00 0.00 0.06 0.20 -0.01 -0.04 -0.03 0.03 13 1 0.01 0.00 0.01 -0.37 -0.15 0.16 0.10 0.14 -0.05 14 6 0.00 0.00 0.00 0.06 -0.20 -0.01 0.04 -0.03 -0.03 15 1 -0.01 0.00 -0.01 -0.37 0.15 0.16 -0.10 0.14 0.05 16 6 0.04 -0.04 -0.09 0.03 0.05 -0.09 0.00 0.00 0.00 17 1 -0.21 -0.05 0.30 -0.07 0.03 0.31 -0.01 0.00 0.00 18 6 -0.04 -0.04 0.09 0.03 -0.05 -0.09 0.00 0.00 0.00 19 1 0.21 -0.05 -0.30 -0.07 -0.03 0.31 0.01 0.00 0.00 20 6 0.01 0.06 0.00 -0.04 -0.06 0.03 0.00 0.00 0.00 21 1 -0.21 -0.39 0.16 0.03 0.05 0.01 0.00 -0.01 0.01 22 6 -0.01 0.06 0.00 -0.04 0.06 0.03 0.00 0.00 0.00 23 1 0.21 -0.39 -0.16 0.03 -0.05 0.01 0.00 -0.01 -0.01 46 47 48 A A A Frequencies -- 1475.1874 1503.9374 1524.8743 Red. masses -- 1.9646 1.0957 1.1680 Frc consts -- 2.5190 1.4602 1.6001 IR Inten -- 21.4184 1.2716 5.9073 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 2 8 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 3 6 -0.01 0.00 0.01 0.00 0.01 0.00 -0.01 0.00 0.00 4 1 -0.01 0.00 -0.01 0.00 -0.04 0.00 0.01 0.00 -0.08 5 1 0.02 0.00 0.00 0.00 -0.03 0.00 0.08 0.00 -0.02 6 6 -0.01 0.02 0.01 -0.01 0.04 0.03 0.01 -0.04 -0.05 7 1 0.00 -0.07 0.18 -0.23 -0.26 -0.37 0.23 0.25 0.36 8 1 -0.07 -0.02 0.10 0.36 -0.25 -0.21 -0.36 0.25 0.20 9 6 -0.01 -0.02 0.01 0.01 0.04 -0.03 0.01 0.04 -0.05 10 1 0.00 0.07 0.18 0.23 -0.26 0.37 0.23 -0.25 0.36 11 1 -0.07 0.02 0.10 -0.36 -0.25 0.20 -0.36 -0.25 0.20 12 6 -0.02 -0.09 0.00 0.00 0.00 0.00 0.01 0.04 -0.01 13 1 0.13 0.05 -0.07 -0.01 -0.01 0.00 -0.05 -0.02 0.03 14 6 -0.02 0.09 0.00 -0.01 0.00 0.00 0.01 -0.04 -0.01 15 1 0.13 -0.05 -0.07 0.01 -0.01 0.00 -0.05 0.02 0.03 16 6 0.09 0.00 -0.11 -0.01 -0.01 0.00 -0.01 -0.01 0.01 17 1 -0.31 0.00 0.40 0.01 -0.01 -0.02 0.01 -0.01 -0.04 18 6 0.09 0.00 -0.11 0.01 -0.01 0.00 -0.01 0.01 0.01 19 1 -0.31 0.00 0.40 -0.01 -0.01 0.02 0.01 0.01 -0.04 20 6 -0.02 0.12 0.03 0.02 0.01 -0.01 0.01 0.02 -0.01 21 1 -0.20 -0.24 0.18 -0.01 -0.06 0.01 -0.01 -0.01 0.01 22 6 -0.02 -0.12 0.03 -0.02 0.01 0.01 0.01 -0.02 -0.01 23 1 -0.20 0.24 0.18 0.01 -0.06 -0.01 -0.01 0.01 0.01 49 50 51 A A A Frequencies -- 1554.6166 1568.2894 1595.4080 Red. masses -- 4.1238 1.0961 3.7639 Frc consts -- 5.8720 1.5884 5.6446 IR Inten -- 9.2324 6.3249 1.9261 Atom AN X Y Z X Y Z X Y Z 1 8 -0.01 -0.02 0.00 -0.01 0.01 0.01 0.00 0.00 0.00 2 8 -0.01 0.02 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 3 6 0.01 0.00 -0.01 -0.06 0.00 0.06 0.00 0.00 0.00 4 1 0.01 0.00 0.00 0.09 0.00 -0.68 0.00 0.00 0.00 5 1 0.01 0.00 -0.01 0.70 0.00 -0.12 0.00 0.00 0.00 6 6 0.00 -0.03 0.02 0.00 0.01 0.00 -0.02 0.00 0.03 7 1 -0.08 0.00 -0.30 -0.03 -0.04 -0.03 0.04 0.01 0.21 8 1 0.20 -0.02 -0.18 0.04 -0.03 -0.03 -0.10 0.06 0.08 9 6 0.00 0.03 0.02 0.00 -0.01 0.00 0.02 0.00 -0.03 10 1 -0.08 0.00 -0.30 -0.03 0.04 -0.03 -0.04 0.01 -0.21 11 1 0.20 0.02 -0.18 0.04 0.03 -0.03 0.10 0.06 -0.08 12 6 0.01 0.17 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 13 1 -0.13 -0.07 0.18 0.00 0.00 -0.01 0.02 0.00 0.01 14 6 0.01 -0.17 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 15 1 -0.13 0.07 0.18 0.00 0.00 -0.01 -0.02 0.00 -0.01 16 6 -0.07 -0.10 0.07 0.00 0.00 0.00 -0.15 -0.09 0.17 17 1 -0.07 -0.11 0.01 0.00 0.00 0.00 0.14 -0.11 -0.25 18 6 -0.07 0.10 0.07 0.00 0.00 0.00 0.15 -0.09 -0.17 19 1 -0.07 0.11 0.01 0.00 0.00 0.00 -0.14 -0.11 0.25 20 6 0.09 0.28 -0.07 0.00 0.00 0.00 0.16 0.12 -0.16 21 1 -0.19 -0.26 0.12 0.00 0.01 0.00 -0.09 -0.45 0.04 22 6 0.09 -0.28 -0.07 0.00 0.00 0.00 -0.16 0.12 0.16 23 1 -0.19 0.26 0.12 0.00 -0.01 0.00 0.09 -0.45 -0.04 52 53 54 A A A Frequencies -- 3005.1857 3017.0516 3035.0133 Red. masses -- 1.0556 1.0724 1.0685 Frc consts -- 5.6168 5.7512 5.7991 IR Inten -- 111.2961 20.9018 71.3410 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.03 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 4 1 -0.52 0.00 -0.11 0.00 0.00 0.00 0.02 0.00 0.00 5 1 0.19 0.00 0.82 0.00 0.00 0.00 0.01 0.00 0.05 6 6 0.00 0.00 0.00 -0.03 -0.02 -0.04 -0.02 -0.03 -0.04 7 1 0.03 -0.01 -0.01 -0.14 0.05 0.03 -0.21 0.08 0.05 8 1 -0.01 0.00 -0.01 0.46 0.22 0.47 0.44 0.21 0.45 9 6 0.00 0.00 0.00 0.03 -0.02 0.04 -0.02 0.03 -0.04 10 1 0.03 0.01 -0.01 0.14 0.05 -0.03 -0.21 -0.08 0.05 11 1 -0.01 0.00 -0.01 -0.46 0.22 -0.47 0.44 -0.21 0.45 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3047.2641 3067.3426 3085.2009 Red. masses -- 1.1146 1.0917 1.0948 Frc consts -- 6.0978 6.0514 6.1400 IR Inten -- 78.4226 6.6728 35.0906 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.08 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.01 4 1 0.83 0.00 0.15 0.00 0.00 0.00 -0.03 0.00 -0.01 5 1 0.09 0.00 0.51 0.00 0.00 0.00 -0.01 0.00 -0.06 6 6 0.00 0.00 0.00 -0.06 0.02 0.01 -0.06 0.01 0.00 7 1 0.04 -0.02 -0.01 0.62 -0.24 -0.18 0.60 -0.24 -0.18 8 1 -0.01 -0.01 -0.01 0.08 0.05 0.10 0.14 0.08 0.16 9 6 0.00 0.00 0.00 0.06 0.02 -0.01 -0.06 -0.01 0.00 10 1 0.04 0.02 -0.01 -0.62 -0.24 0.18 0.60 0.24 -0.18 11 1 -0.01 0.01 -0.01 -0.08 0.05 -0.10 0.14 -0.08 0.16 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.03 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.03 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3152.0596 3157.4423 3170.3766 Red. masses -- 1.0841 1.0874 1.0924 Frc consts -- 6.3460 6.3874 6.4690 IR Inten -- 5.3628 4.7018 44.0691 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.02 0.01 0.01 0.03 -0.01 -0.01 0.01 0.00 -0.01 8 1 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.00 -0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.02 0.01 -0.01 0.03 0.01 -0.01 -0.01 0.00 0.01 11 1 0.00 0.00 0.00 -0.01 0.00 -0.01 0.01 0.00 0.01 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.01 -0.04 0.00 -0.01 -0.05 0.00 0.01 0.04 0.00 17 1 0.05 0.51 0.05 0.07 0.63 0.06 -0.05 -0.47 -0.04 18 6 0.01 -0.04 0.00 -0.01 0.05 0.00 -0.01 0.04 0.00 19 1 -0.05 0.51 -0.05 0.07 -0.63 0.06 0.05 -0.47 0.04 20 6 -0.02 0.02 0.03 -0.01 0.01 0.02 -0.02 0.02 0.03 21 1 0.24 -0.24 -0.34 0.15 -0.15 -0.21 0.26 -0.25 -0.37 22 6 0.02 0.02 -0.03 -0.01 -0.01 0.02 0.02 0.02 -0.03 23 1 -0.24 -0.24 0.34 0.15 0.15 -0.21 -0.26 -0.25 0.37 61 62 63 A A A Frequencies -- 3184.5205 3285.1717 3302.1334 Red. masses -- 1.0977 1.0898 1.1014 Frc consts -- 6.5585 6.9295 7.0759 IR Inten -- 28.1408 0.0114 1.4044 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.02 -0.04 -0.05 0.02 -0.04 -0.05 13 1 0.00 0.00 0.00 -0.18 0.43 0.53 -0.18 0.43 0.53 14 6 0.00 0.00 0.00 -0.02 -0.04 0.05 0.02 0.04 -0.05 15 1 0.00 0.00 0.00 0.18 0.43 -0.53 -0.18 -0.43 0.53 16 6 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.03 0.29 0.02 0.00 0.00 0.00 0.00 0.00 0.00 18 6 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.03 -0.29 0.02 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.32 0.32 0.45 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.32 -0.32 0.45 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 8 and mass 15.99491 Atom 2 has atomic number 8 and mass 15.99491 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 944.070781778.193101898.82828 X 0.99987 0.00000 -0.01618 Y 0.00000 1.00000 -0.00001 Z 0.01618 0.00001 0.99987 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09175 0.04871 0.04561 Rotational constants (GHZ): 1.91166 1.01493 0.95045 1 imaginary frequencies ignored. Zero-point vibrational energy 507730.8 (Joules/Mol) 121.35058 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 143.28 178.17 195.41 251.59 292.37 (Kelvin) 352.60 402.07 533.23 730.97 776.19 853.88 856.28 1018.23 1072.37 1121.10 1168.14 1197.42 1204.60 1225.51 1258.55 1326.39 1361.65 1381.19 1384.00 1446.45 1454.41 1466.91 1506.38 1536.47 1571.92 1593.44 1657.62 1695.68 1696.43 1728.99 1729.34 1767.22 1855.29 1874.55 1886.25 1958.05 2006.74 2083.15 2095.85 2122.46 2163.83 2193.95 2236.74 2256.42 2295.43 4323.79 4340.86 4366.70 4384.33 4413.22 4438.91 4535.11 4542.85 4561.46 4581.81 4726.62 4751.03 Zero-point correction= 0.193384 (Hartree/Particle) Thermal correction to Energy= 0.202702 Thermal correction to Enthalpy= 0.203646 Thermal correction to Gibbs Free Energy= 0.158982 Sum of electronic and zero-point Energies= -500.313181 Sum of electronic and thermal Energies= -500.303863 Sum of electronic and thermal Enthalpies= -500.302919 Sum of electronic and thermal Free Energies= -500.347583 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.197 36.700 94.004 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.545 Vibrational 125.420 30.738 23.490 Vibration 1 0.604 1.949 3.462 Vibration 2 0.610 1.929 3.040 Vibration 3 0.614 1.918 2.862 Vibration 4 0.627 1.873 2.383 Vibration 5 0.639 1.835 2.104 Vibration 6 0.660 1.771 1.766 Vibration 7 0.680 1.712 1.537 Vibration 8 0.743 1.533 1.077 Vibration 9 0.863 1.232 0.638 Vibration 10 0.895 1.163 0.566 Vibration 11 0.951 1.046 0.461 Vibration 12 0.953 1.042 0.458 Q Log10(Q) Ln(Q) Total Bot 0.747239D-73 -73.126541 -168.380082 Total V=0 0.666723D+16 15.823946 36.435981 Vib (Bot) 0.158598D-86 -86.799701 -199.863698 Vib (Bot) 1 0.206104D+01 0.314086 0.723209 Vib (Bot) 2 0.164876D+01 0.217158 0.500024 Vib (Bot) 3 0.149877D+01 0.175736 0.404647 Vib (Bot) 4 0.115063D+01 0.060934 0.140307 Vib (Bot) 5 0.980010D+00 -0.008769 -0.020192 Vib (Bot) 6 0.798237D+00 -0.097868 -0.225349 Vib (Bot) 7 0.688184D+00 -0.162295 -0.373699 Vib (Bot) 8 0.491034D+00 -0.308888 -0.711242 Vib (Bot) 9 0.321182D+00 -0.493248 -1.135746 Vib (Bot) 10 0.293827D+00 -0.531908 -1.224762 Vib (Bot) 11 0.253287D+00 -0.596388 -1.373233 Vib (Bot) 12 0.252148D+00 -0.598345 -1.377741 Vib (V=0) 0.141509D+03 2.150785 4.952366 Vib (V=0) 1 0.262082D+01 0.418437 0.963487 Vib (V=0) 2 0.222291D+01 0.346922 0.798816 Vib (V=0) 3 0.207998D+01 0.318058 0.732356 Vib (V=0) 4 0.175457D+01 0.244170 0.562223 Vib (V=0) 5 0.160019D+01 0.204172 0.470123 Vib (V=0) 6 0.144190D+01 0.158936 0.365964 Vib (V=0) 7 0.135065D+01 0.130541 0.300583 Vib (V=0) 8 0.120080D+01 0.079469 0.182984 Vib (V=0) 9 0.109427D+01 0.039125 0.090088 Vib (V=0) 10 0.107994D+01 0.033401 0.076909 Vib (V=0) 11 0.106049D+01 0.025508 0.058735 Vib (V=0) 12 0.105998D+01 0.025298 0.058251 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.639118D+06 5.805581 13.367844 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000021944 -0.000001162 0.000014256 2 8 -0.000021791 0.000001064 0.000014094 3 6 -0.000018704 -0.000000124 -0.000034526 4 1 0.000000761 -0.000000082 -0.000005411 5 1 0.000016553 0.000000027 -0.000022957 6 6 0.000011929 -0.000003195 0.000010336 7 1 -0.000001907 0.000002859 0.000005725 8 1 0.000002445 0.000001707 -0.000002237 9 6 0.000012098 0.000003000 0.000009910 10 1 -0.000001906 -0.000003111 0.000006349 11 1 0.000002624 -0.000001607 -0.000002356 12 6 -0.000021947 0.000012700 0.000000918 13 1 0.000004654 0.000003898 -0.000002393 14 6 -0.000021776 -0.000012605 0.000000941 15 1 0.000004478 -0.000003914 -0.000002446 16 6 0.000025805 -0.000007014 -0.000000382 17 1 0.000001251 -0.000000634 0.000003984 18 6 0.000026604 0.000007638 -0.000000522 19 1 0.000001364 0.000000619 0.000004024 20 6 0.000000622 -0.000012941 0.000002581 21 1 -0.000000992 0.000000298 -0.000001314 22 6 0.000000729 0.000012878 0.000002719 23 1 -0.000000951 -0.000000299 -0.000001292 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034526 RMS 0.000010500 1|1| IMPERIAL COLLEGE-CHWS-116|Freq|RB3LYP|6-31G(d,p)|C9H12O2|SMW415|1 2-Mar-2018|0||# opt=(calcall,ts,noeigen) freq b3lyp/6-31g(d,p) geom=co nnectivity integral=grid=ultrafine||Title Card Required||0,1|O,-1.8202 326624,-1.1480770056,-0.247581708|O,-1.8204954206,1.1478367632,-0.2466 590047|C,-2.4282697509,-0.0004233974,0.3384369869|H,-3.5057580147,-0.0 004616477,0.1262833985|H,-2.259337405,-0.0008423382,1.4244194763|C,0.7 260901413,0.7783409945,1.4388350792|H,-0.2562442678,1.1829504923,1.703 313064|H,1.414777362,1.1410532051,2.2132057394|C,0.7262613229,-0.77936 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DIGITAL PRINTER MANUAL CA. 1964 Job cpu time: 0 days 0 hours 56 minutes 41.0 seconds. File lengths (MBytes): RWF= 137 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 12 19:33:54 2018. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\smw415\Desktop\TS(Computational Labs)\Exercise 2\New folder (2)\vxnxxv\EXO_TS_OPT_B3LYP.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. O,0,-1.8202326624,-1.1480770056,-0.247581708 O,0,-1.8204954206,1.1478367632,-0.2466590047 C,0,-2.4282697509,-0.0004233974,0.3384369869 H,0,-3.5057580147,-0.0004616477,0.1262833985 H,0,-2.259337405,-0.0008423382,1.4244194763 C,0,0.7260901413,0.7783409945,1.4388350792 H,0,-0.2562442678,1.1829504923,1.703313064 H,0,1.414777362,1.1410532051,2.2132057394 C,0,0.7262613229,-0.7793602968,1.4382061373 H,0,-0.2560026517,-1.1844005417,1.7022851335 H,0,1.4149709583,-1.1425477544,2.2123343252 C,0,-0.7385648192,-0.69450494,-0.9988200318 H,0,-0.4572473408,-1.3419878674,-1.8119294097 C,0,-0.7387158936,0.6951142357,-0.9982563948 H,0,-0.4575667886,1.3433052473,-1.8108608435 C,0,1.1739253114,-1.3639737973,0.1143535899 H,0,1.0725342799,-2.4434696997,0.0193497697 C,0,1.1735458563,1.364126092,0.1154283961 H,0,1.0718689957,2.4436713324,0.0212921293 C,0,2.1182192247,-0.7029401465,-0.656880824 H,0,2.6860370014,-1.2433061786,-1.4107112376 C,0,2.118027999,0.7039652458,-0.6563271113 H,0,2.6856935625,1.245080003,-1.4097346597 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.4249 calculate D2E/DX2 analytically ! ! R2 R(1,12) 1.3929 calculate D2E/DX2 analytically ! ! R3 R(2,3) 1.4249 calculate D2E/DX2 analytically ! ! R4 R(2,14) 1.3929 calculate D2E/DX2 analytically ! ! R5 R(3,4) 1.0982 calculate D2E/DX2 analytically ! ! R6 R(3,5) 1.099 calculate D2E/DX2 analytically ! ! R7 R(5,7) 2.3434 calculate D2E/DX2 analytically ! ! R8 R(5,10) 2.3434 calculate D2E/DX2 analytically ! ! R9 R(6,7) 1.0948 calculate D2E/DX2 analytically ! ! R10 R(6,8) 1.098 calculate D2E/DX2 analytically ! ! R11 R(6,9) 1.5577 calculate D2E/DX2 analytically ! ! R12 R(6,18) 1.5148 calculate D2E/DX2 analytically ! ! R13 R(9,10) 1.0948 calculate D2E/DX2 analytically ! ! R14 R(9,11) 1.098 calculate D2E/DX2 analytically ! ! R15 R(9,16) 1.5148 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.0768 calculate D2E/DX2 analytically ! ! R17 R(12,14) 1.3896 calculate D2E/DX2 analytically ! ! R18 R(12,16) 2.3119 calculate D2E/DX2 analytically ! ! R19 R(14,15) 1.0768 calculate D2E/DX2 analytically ! ! R20 R(14,18) 2.3118 calculate D2E/DX2 analytically ! ! R21 R(16,17) 1.0884 calculate D2E/DX2 analytically ! ! R22 R(16,20) 1.3869 calculate D2E/DX2 analytically ! ! R23 R(18,19) 1.0884 calculate D2E/DX2 analytically ! ! R24 R(18,22) 1.3869 calculate D2E/DX2 analytically ! ! R25 R(20,21) 1.0875 calculate D2E/DX2 analytically ! ! R26 R(20,22) 1.4069 calculate D2E/DX2 analytically ! ! R27 R(22,23) 1.0875 calculate D2E/DX2 analytically ! ! A1 A(3,1,12) 106.9135 calculate D2E/DX2 analytically ! ! A2 A(3,2,14) 106.9135 calculate D2E/DX2 analytically ! ! A3 A(1,3,2) 107.3484 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 109.8289 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 109.9069 calculate D2E/DX2 analytically ! ! A6 A(2,3,4) 109.829 calculate D2E/DX2 analytically ! ! A7 A(2,3,5) 109.9071 calculate D2E/DX2 analytically ! ! A8 A(4,3,5) 109.9808 calculate D2E/DX2 analytically ! ! A9 A(3,5,7) 104.4061 calculate D2E/DX2 analytically ! ! A10 A(3,5,10) 104.4044 calculate D2E/DX2 analytically ! ! A11 A(7,5,10) 60.6778 calculate D2E/DX2 analytically ! ! A12 A(7,6,8) 105.6842 calculate D2E/DX2 analytically ! ! A13 A(7,6,9) 111.7009 calculate D2E/DX2 analytically ! ! A14 A(7,6,18) 109.4609 calculate D2E/DX2 analytically ! ! A15 A(8,6,9) 109.3033 calculate D2E/DX2 analytically ! ! A16 A(8,6,18) 107.6458 calculate D2E/DX2 analytically ! ! A17 A(9,6,18) 112.7251 calculate D2E/DX2 analytically ! ! A18 A(5,7,6) 123.471 calculate D2E/DX2 analytically ! ! A19 A(6,9,10) 111.701 calculate D2E/DX2 analytically ! ! A20 A(6,9,11) 109.3034 calculate D2E/DX2 analytically ! ! A21 A(6,9,16) 112.725 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 105.6841 calculate D2E/DX2 analytically ! ! A23 A(10,9,16) 109.4604 calculate D2E/DX2 analytically ! ! A24 A(11,9,16) 107.6465 calculate D2E/DX2 analytically ! ! A25 A(5,10,9) 123.4733 calculate D2E/DX2 analytically ! ! A26 A(1,12,13) 114.4777 calculate D2E/DX2 analytically ! ! A27 A(1,12,14) 108.9859 calculate D2E/DX2 analytically ! ! A28 A(1,12,16) 106.7633 calculate D2E/DX2 analytically ! ! A29 A(13,12,14) 126.9869 calculate D2E/DX2 analytically ! ! A30 A(13,12,16) 88.4727 calculate D2E/DX2 analytically ! ! A31 A(14,12,16) 106.8261 calculate D2E/DX2 analytically ! ! A32 A(2,14,12) 108.9856 calculate D2E/DX2 analytically ! ! A33 A(2,14,15) 114.4773 calculate D2E/DX2 analytically ! ! A34 A(2,14,18) 106.7631 calculate D2E/DX2 analytically ! ! A35 A(12,14,15) 126.986 calculate D2E/DX2 analytically ! ! A36 A(12,14,18) 106.8274 calculate D2E/DX2 analytically ! ! A37 A(15,14,18) 88.474 calculate D2E/DX2 analytically ! ! A38 A(9,16,12) 93.7023 calculate D2E/DX2 analytically ! ! A39 A(9,16,17) 115.5639 calculate D2E/DX2 analytically ! ! A40 A(9,16,20) 120.2149 calculate D2E/DX2 analytically ! ! A41 A(12,16,17) 99.6782 calculate D2E/DX2 analytically ! ! A42 A(12,16,20) 99.0598 calculate D2E/DX2 analytically ! ! A43 A(17,16,20) 119.1842 calculate D2E/DX2 analytically ! ! A44 A(6,18,14) 93.7051 calculate D2E/DX2 analytically ! ! A45 A(6,18,19) 115.5637 calculate D2E/DX2 analytically ! ! A46 A(6,18,22) 120.2138 calculate D2E/DX2 analytically ! ! A47 A(14,18,19) 99.677 calculate D2E/DX2 analytically ! ! A48 A(14,18,22) 99.0611 calculate D2E/DX2 analytically ! ! A49 A(19,18,22) 119.1841 calculate D2E/DX2 analytically ! ! A50 A(16,20,21) 120.2741 calculate D2E/DX2 analytically ! ! A51 A(16,20,22) 118.4453 calculate D2E/DX2 analytically ! ! A52 A(21,20,22) 119.8168 calculate D2E/DX2 analytically ! ! A53 A(18,22,20) 118.4448 calculate D2E/DX2 analytically ! ! A54 A(18,22,23) 120.2744 calculate D2E/DX2 analytically ! ! A55 A(20,22,23) 119.8169 calculate D2E/DX2 analytically ! ! D1 D(12,1,3,2) 9.0339 calculate D2E/DX2 analytically ! ! D2 D(12,1,3,4) 128.4024 calculate D2E/DX2 analytically ! ! D3 D(12,1,3,5) -110.4725 calculate D2E/DX2 analytically ! ! D4 D(3,1,12,13) -154.4826 calculate D2E/DX2 analytically ! ! D5 D(3,1,12,14) -5.6447 calculate D2E/DX2 analytically ! ! D6 D(3,1,12,16) 109.4011 calculate D2E/DX2 analytically ! ! D7 D(14,2,3,1) -9.0343 calculate D2E/DX2 analytically ! ! D8 D(14,2,3,4) -128.4028 calculate D2E/DX2 analytically ! ! D9 D(14,2,3,5) 110.472 calculate D2E/DX2 analytically ! ! D10 D(3,2,14,12) 5.6457 calculate D2E/DX2 analytically ! ! D11 D(3,2,14,15) 154.481 calculate D2E/DX2 analytically ! ! D12 D(3,2,14,18) -109.4014 calculate D2E/DX2 analytically ! ! D13 D(1,3,5,7) 90.3996 calculate D2E/DX2 analytically ! ! D14 D(1,3,5,10) 27.5325 calculate D2E/DX2 analytically ! ! D15 D(2,3,5,7) -27.5326 calculate D2E/DX2 analytically ! ! D16 D(2,3,5,10) -90.3997 calculate D2E/DX2 analytically ! ! D17 D(4,3,5,7) -148.5666 calculate D2E/DX2 analytically ! ! D18 D(4,3,5,10) 148.5663 calculate D2E/DX2 analytically ! ! D19 D(3,5,7,6) -72.8784 calculate D2E/DX2 analytically ! ! D20 D(10,5,7,6) 25.766 calculate D2E/DX2 analytically ! ! D21 D(3,5,10,9) 72.8837 calculate D2E/DX2 analytically ! ! D22 D(7,5,10,9) -25.7636 calculate D2E/DX2 analytically ! ! D23 D(8,6,7,5) -142.5864 calculate D2E/DX2 analytically ! ! D24 D(9,6,7,5) -23.8167 calculate D2E/DX2 analytically ! ! D25 D(18,6,7,5) 101.7459 calculate D2E/DX2 analytically ! ! D26 D(7,6,9,10) 0.0042 calculate D2E/DX2 analytically ! ! D27 D(7,6,9,11) -116.5907 calculate D2E/DX2 analytically ! ! D28 D(7,6,9,16) 123.7441 calculate D2E/DX2 analytically ! ! D29 D(8,6,9,10) 116.5991 calculate D2E/DX2 analytically ! ! D30 D(8,6,9,11) 0.0042 calculate D2E/DX2 analytically ! ! D31 D(8,6,9,16) -119.6609 calculate D2E/DX2 analytically ! ! D32 D(18,6,9,10) -123.7365 calculate D2E/DX2 analytically ! ! D33 D(18,6,9,11) 119.6686 calculate D2E/DX2 analytically ! ! D34 D(18,6,9,16) 0.0034 calculate D2E/DX2 analytically ! ! D35 D(7,6,18,14) -54.9476 calculate D2E/DX2 analytically ! ! D36 D(7,6,18,19) 47.6264 calculate D2E/DX2 analytically ! ! D37 D(7,6,18,22) -157.6764 calculate D2E/DX2 analytically ! ! D38 D(8,6,18,14) -169.3582 calculate D2E/DX2 analytically ! ! D39 D(8,6,18,19) -66.7842 calculate D2E/DX2 analytically ! ! D40 D(8,6,18,22) 87.913 calculate D2E/DX2 analytically ! ! D41 D(9,6,18,14) 70.0237 calculate D2E/DX2 analytically ! ! D42 D(9,6,18,19) 172.5976 calculate D2E/DX2 analytically ! ! D43 D(9,6,18,22) -32.7052 calculate D2E/DX2 analytically ! ! D44 D(6,9,10,5) 23.811 calculate D2E/DX2 analytically ! ! D45 D(11,9,10,5) 142.5807 calculate D2E/DX2 analytically ! ! D46 D(16,9,10,5) -101.7511 calculate D2E/DX2 analytically ! ! D47 D(6,9,16,12) -70.0263 calculate D2E/DX2 analytically ! ! D48 D(6,9,16,17) -172.6002 calculate D2E/DX2 analytically ! ! D49 D(6,9,16,20) 32.6995 calculate D2E/DX2 analytically ! ! D50 D(10,9,16,12) 54.9446 calculate D2E/DX2 analytically ! ! D51 D(10,9,16,17) -47.6294 calculate D2E/DX2 analytically ! ! D52 D(10,9,16,20) 157.6704 calculate D2E/DX2 analytically ! ! D53 D(11,9,16,12) 169.3551 calculate D2E/DX2 analytically ! ! D54 D(11,9,16,17) 66.7812 calculate D2E/DX2 analytically ! ! D55 D(11,9,16,20) -87.9191 calculate D2E/DX2 analytically ! ! D56 D(1,12,14,2) -0.0006 calculate D2E/DX2 analytically ! ! D57 D(1,12,14,15) -143.8696 calculate D2E/DX2 analytically ! ! D58 D(1,12,14,18) 115.0048 calculate D2E/DX2 analytically ! ! D59 D(13,12,14,2) 143.8712 calculate D2E/DX2 analytically ! ! D60 D(13,12,14,15) 0.0022 calculate D2E/DX2 analytically ! ! D61 D(13,12,14,18) -101.1234 calculate D2E/DX2 analytically ! ! D62 D(16,12,14,2) -115.0058 calculate D2E/DX2 analytically ! ! D63 D(16,12,14,15) 101.1252 calculate D2E/DX2 analytically ! ! D64 D(16,12,14,18) -0.0004 calculate D2E/DX2 analytically ! ! D65 D(1,12,16,9) -51.5788 calculate D2E/DX2 analytically ! ! D66 D(1,12,16,17) 65.1455 calculate D2E/DX2 analytically ! ! D67 D(1,12,16,20) -172.9772 calculate D2E/DX2 analytically ! ! D68 D(13,12,16,9) -166.72 calculate D2E/DX2 analytically ! ! D69 D(13,12,16,17) -49.9957 calculate D2E/DX2 analytically ! ! D70 D(13,12,16,20) 71.8816 calculate D2E/DX2 analytically ! ! D71 D(14,12,16,9) 64.9126 calculate D2E/DX2 analytically ! ! D72 D(14,12,16,17) -178.363 calculate D2E/DX2 analytically ! ! D73 D(14,12,16,20) -56.4858 calculate D2E/DX2 analytically ! ! D74 D(2,14,18,6) 51.5803 calculate D2E/DX2 analytically ! ! D75 D(2,14,18,19) -65.1443 calculate D2E/DX2 analytically ! ! D76 D(2,14,18,22) 172.9785 calculate D2E/DX2 analytically ! ! D77 D(12,14,18,6) -64.9113 calculate D2E/DX2 analytically ! ! D78 D(12,14,18,19) 178.3641 calculate D2E/DX2 analytically ! ! D79 D(12,14,18,22) 56.4869 calculate D2E/DX2 analytically ! ! D80 D(15,14,18,6) 166.7215 calculate D2E/DX2 analytically ! ! D81 D(15,14,18,19) 49.9969 calculate D2E/DX2 analytically ! ! D82 D(15,14,18,22) -71.8803 calculate D2E/DX2 analytically ! ! D83 D(9,16,20,21) 159.3025 calculate D2E/DX2 analytically ! ! D84 D(9,16,20,22) -34.5232 calculate D2E/DX2 analytically ! ! D85 D(12,16,20,21) -100.9953 calculate D2E/DX2 analytically ! ! D86 D(12,16,20,22) 65.179 calculate D2E/DX2 analytically ! ! D87 D(17,16,20,21) 5.5067 calculate D2E/DX2 analytically ! ! D88 D(17,16,20,22) 171.681 calculate D2E/DX2 analytically ! ! D89 D(6,18,22,20) 34.5253 calculate D2E/DX2 analytically ! ! D90 D(6,18,22,23) -159.301 calculate D2E/DX2 analytically ! ! D91 D(14,18,22,20) -65.1808 calculate D2E/DX2 analytically ! ! D92 D(14,18,22,23) 100.9929 calculate D2E/DX2 analytically ! ! D93 D(19,18,22,20) -171.6822 calculate D2E/DX2 analytically ! ! D94 D(19,18,22,23) -5.5085 calculate D2E/DX2 analytically ! ! D95 D(16,20,22,18) -0.0002 calculate D2E/DX2 analytically ! ! D96 D(16,20,22,23) -166.2389 calculate D2E/DX2 analytically ! ! D97 D(21,20,22,18) 166.239 calculate D2E/DX2 analytically ! ! D98 D(21,20,22,23) 0.0004 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 8 0 -1.820233 -1.148077 -0.247582 2 8 0 -1.820495 1.147837 -0.246659 3 6 0 -2.428270 -0.000423 0.338437 4 1 0 -3.505758 -0.000462 0.126283 5 1 0 -2.259337 -0.000842 1.424419 6 6 0 0.726090 0.778341 1.438835 7 1 0 -0.256244 1.182950 1.703313 8 1 0 1.414777 1.141053 2.213206 9 6 0 0.726261 -0.779360 1.438206 10 1 0 -0.256003 -1.184401 1.702285 11 1 0 1.414971 -1.142548 2.212334 12 6 0 -0.738565 -0.694505 -0.998820 13 1 0 -0.457247 -1.341988 -1.811929 14 6 0 -0.738716 0.695114 -0.998256 15 1 0 -0.457567 1.343305 -1.810861 16 6 0 1.173925 -1.363974 0.114354 17 1 0 1.072534 -2.443470 0.019350 18 6 0 1.173546 1.364126 0.115428 19 1 0 1.071869 2.443671 0.021292 20 6 0 2.118219 -0.702940 -0.656881 21 1 0 2.686037 -1.243306 -1.410711 22 6 0 2.118028 0.703965 -0.656327 23 1 0 2.685694 1.245080 -1.409735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.295914 0.000000 3 C 1.424863 1.424861 0.000000 4 H 2.073112 2.073110 1.098176 0.000000 5 H 2.074741 2.074741 1.099043 1.799645 0.000000 6 C 3.610934 3.076120 3.430355 4.498651 3.085468 7 H 3.418441 2.500101 2.825058 3.800898 2.343401 8 H 4.664856 4.064231 4.425691 5.465343 3.927496 9 C 3.076112 3.610932 3.430350 4.498646 3.085463 10 H 2.500023 3.418384 2.825001 3.800842 2.343367 11 H 4.064205 4.664842 4.425657 5.465304 3.927447 12 C 1.392872 2.265070 2.263870 3.066743 2.943808 13 H 2.083870 3.241565 3.210732 3.853541 3.939563 14 C 2.265071 1.392876 2.263871 3.066747 2.943808 15 H 3.241556 2.083869 3.210725 3.853532 3.939562 16 C 3.023672 3.925058 3.858146 4.874294 3.919400 17 H 3.180785 4.619293 4.280879 5.190422 4.363716 18 C 3.925003 3.023602 3.858083 4.874228 3.919347 19 H 4.619221 3.180685 4.280789 5.190325 4.363639 20 C 3.984605 4.371170 4.706883 5.721533 4.897730 21 H 4.654933 5.232726 5.546207 6.499642 5.834245 22 C 4.371159 3.984572 4.706861 5.721509 4.897713 23 H 5.232702 4.654883 5.546170 6.499600 5.834217 6 7 8 9 10 6 C 0.000000 7 H 1.094823 0.000000 8 H 1.097953 1.747587 0.000000 9 C 1.557701 2.210489 2.182353 0.000000 10 H 2.210490 2.367351 2.908656 1.094823 0.000000 11 H 2.182355 2.908609 2.283601 1.097953 1.747585 12 C 3.202601 3.325507 4.280568 2.844646 2.787263 13 H 4.057530 4.332741 5.086421 3.504372 3.523498 14 C 2.844644 2.787336 3.892285 3.202590 3.325434 15 H 3.504390 3.523587 4.442937 4.057535 4.332680 16 C 2.558187 3.325207 3.276942 1.514847 2.144404 17 H 3.537658 4.213349 4.216508 2.214118 2.486471 18 C 1.514849 2.144412 2.123352 2.558190 3.325163 19 H 2.214117 2.486463 2.572719 3.537658 4.213299 20 C 2.919631 3.842548 3.483179 2.516501 3.381479 21 H 4.006041 4.923504 4.520403 3.488882 4.283668 22 C 2.516491 3.381493 2.986608 2.919647 3.842525 23 H 3.488874 4.283681 3.840800 4.006058 4.923476 11 12 13 14 15 11 H 0.000000 12 C 3.892296 0.000000 13 H 4.442936 1.076810 0.000000 14 C 4.280568 1.389619 2.211577 0.000000 15 H 5.086449 2.211570 2.685293 1.076811 0.000000 16 C 2.123360 2.311918 2.524237 3.022572 3.701024 17 H 2.572711 2.715811 2.628132 3.763889 4.475550 18 C 3.276998 3.022528 3.700979 2.311842 2.524193 19 H 4.216557 3.763834 4.475501 2.715723 2.628072 20 C 2.986672 2.877188 2.894054 3.198933 3.486182 21 H 3.840862 3.492669 3.170323 3.956833 4.090590 22 C 3.483263 3.198928 3.486170 2.877148 2.894027 23 H 4.520496 3.956815 4.090569 3.492615 3.170274 16 17 18 19 20 16 C 0.000000 17 H 1.088401 0.000000 18 C 2.728100 3.810147 0.000000 19 H 3.810149 4.887141 1.088401 0.000000 20 C 1.386888 2.140137 2.400340 3.384661 0.000000 21 H 2.151015 2.467561 3.378674 4.271999 1.087508 22 C 2.400344 3.384663 1.386891 2.140139 1.406906 23 H 3.378676 4.271998 2.151020 2.467567 2.164162 21 22 23 21 H 0.000000 22 C 2.164162 0.000000 23 H 2.488386 1.087507 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 8 0 -1.812779 -1.147958 -0.187240 2 8 0 -1.812786 1.147956 -0.187161 3 6 0 -2.401640 -0.000022 0.417509 4 1 0 -3.485365 -0.000020 0.239942 5 1 0 -2.198045 -0.000061 1.497530 6 6 0 0.786392 0.778799 1.416121 7 1 0 -0.186937 1.183613 1.711747 8 1 0 1.499540 1.141719 2.167924 9 6 0 0.786389 -0.778903 1.416065 10 1 0 -0.186961 -1.183738 1.711589 11 1 0 1.499481 -1.141882 2.167893 12 6 0 -0.755659 -0.694781 -0.972873 13 1 0 -0.500567 -1.342594 -1.794328 14 6 0 -0.755655 0.694838 -0.972820 15 1 0 -0.500588 1.342699 -1.794245 16 6 0 1.191406 -1.364052 0.078782 17 1 0 1.086920 -2.443572 -0.012528 18 6 0 1.191329 1.364048 0.078857 19 1 0 1.086799 2.443570 -0.012377 20 6 0 2.110603 -0.703406 -0.722518 21 1 0 2.653956 -1.244111 -1.493931 22 6 0 2.110568 0.703500 -0.722480 23 1 0 2.653889 1.244275 -1.493866 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9116588 1.0149298 0.9504499 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.8931298738 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.00D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\smw415\Desktop\TS(Computational Labs)\Exercise 2\New folder (2)\vxnxxv\EXO_TS_OPT_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=329173426. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.506564990 A.U. after 1 cycles NFock= 1 Conv=0.52D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 225 NBasis= 225 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 225 NOA= 41 NOB= 41 NVA= 184 NVB= 184 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=329008707. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 1.79D+02 8.76D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 3.30D+01 1.08D+00. 69 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 2.75D-01 9.57D-02. 69 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 6.79D-04 3.91D-03. 69 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 1.05D-06 1.85D-04. 55 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 1.22D-09 5.92D-06. 4 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 1.28D-12 2.43D-07. 2 vectors produced by pass 7 Test12= 1.05D-14 1.39D-09 XBig12= 1.05D-15 6.31D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 406 with 72 vectors. Isotropic polarizability for W= 0.000000 102.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17741 -19.17740 -10.29326 -10.23912 -10.23854 Alpha occ. eigenvalues -- -10.18674 -10.18672 -10.18060 -10.18042 -10.16951 Alpha occ. eigenvalues -- -10.16901 -1.10742 -1.01345 -0.82960 -0.76604 Alpha occ. eigenvalues -- -0.73395 -0.72892 -0.64386 -0.61433 -0.60391 Alpha occ. eigenvalues -- -0.58460 -0.53191 -0.51126 -0.49363 -0.46947 Alpha occ. eigenvalues -- -0.44623 -0.44316 -0.44091 -0.40589 -0.39730 Alpha occ. eigenvalues -- -0.38929 -0.38389 -0.37338 -0.35540 -0.34902 Alpha occ. eigenvalues -- -0.32825 -0.31906 -0.31685 -0.28639 -0.19839 Alpha occ. eigenvalues -- -0.18615 Alpha virt. eigenvalues -- -0.00764 0.00958 0.08362 0.11235 0.11803 Alpha virt. eigenvalues -- 0.12092 0.12311 0.13535 0.14372 0.14546 Alpha virt. eigenvalues -- 0.16315 0.17129 0.17727 0.19267 0.19698 Alpha virt. eigenvalues -- 0.20332 0.22868 0.23591 0.24209 0.24833 Alpha virt. eigenvalues -- 0.30317 0.31167 0.32472 0.36854 0.42944 Alpha virt. eigenvalues -- 0.47105 0.47513 0.48507 0.50605 0.52007 Alpha virt. eigenvalues -- 0.54457 0.54461 0.54648 0.56784 0.57683 Alpha virt. eigenvalues -- 0.60393 0.60775 0.61230 0.63135 0.66181 Alpha virt. eigenvalues -- 0.67518 0.70388 0.71605 0.73551 0.74797 Alpha virt. eigenvalues -- 0.76531 0.78404 0.78733 0.79543 0.81924 Alpha virt. eigenvalues -- 0.83536 0.83626 0.84758 0.86002 0.86366 Alpha virt. eigenvalues -- 0.86782 0.87212 0.87919 0.90084 0.91506 Alpha virt. eigenvalues -- 0.92344 0.94178 0.99475 1.00106 1.01422 Alpha virt. eigenvalues -- 1.01454 1.07582 1.08809 1.09966 1.13577 Alpha virt. eigenvalues -- 1.13790 1.17571 1.19390 1.23490 1.25416 Alpha virt. eigenvalues -- 1.32786 1.33258 1.35521 1.37542 1.37715 Alpha virt. eigenvalues -- 1.39084 1.42799 1.45751 1.46393 1.53861 Alpha virt. eigenvalues -- 1.58276 1.62002 1.66129 1.68212 1.70187 Alpha virt. eigenvalues -- 1.71893 1.72677 1.75100 1.82028 1.84672 Alpha virt. eigenvalues -- 1.85741 1.85855 1.86691 1.89240 1.90824 Alpha virt. eigenvalues -- 1.93097 1.93639 1.93853 1.94826 1.94978 Alpha virt. eigenvalues -- 1.97469 2.01521 2.01647 2.04340 2.05462 Alpha virt. eigenvalues -- 2.05641 2.07358 2.09077 2.13135 2.14945 Alpha virt. eigenvalues -- 2.21411 2.25845 2.26461 2.27532 2.29613 Alpha virt. eigenvalues -- 2.30055 2.32922 2.33014 2.35677 2.37032 Alpha virt. eigenvalues -- 2.39170 2.42145 2.43431 2.44440 2.44816 Alpha virt. eigenvalues -- 2.45640 2.48161 2.48247 2.50092 2.53539 Alpha virt. eigenvalues -- 2.54176 2.55560 2.58449 2.59449 2.60131 Alpha virt. eigenvalues -- 2.60720 2.63132 2.63881 2.70088 2.72587 Alpha virt. eigenvalues -- 2.73445 2.75385 2.77416 2.77854 2.81129 Alpha virt. eigenvalues -- 2.82611 2.85039 2.85779 2.89837 2.93319 Alpha virt. eigenvalues -- 2.95619 2.97257 3.04683 3.07416 3.11401 Alpha virt. eigenvalues -- 3.24281 3.24912 3.26566 3.26796 3.27982 Alpha virt. eigenvalues -- 3.32660 3.36983 3.40041 3.43035 3.47488 Alpha virt. eigenvalues -- 3.55597 3.63676 3.75675 4.05942 4.18897 Alpha virt. eigenvalues -- 4.21748 4.35456 4.41702 4.49205 4.52885 Alpha virt. eigenvalues -- 4.57805 4.65492 4.82775 5.03858 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.207658 -0.042333 0.255528 -0.035065 -0.050679 0.000397 2 O -0.042333 8.207663 0.255531 -0.035065 -0.050680 -0.005172 3 C 0.255528 0.255531 4.546185 0.376653 0.371213 -0.000353 4 H -0.035065 -0.035065 0.376653 0.650524 -0.074263 0.000060 5 H -0.050679 -0.050680 0.371213 -0.074263 0.698728 0.000442 6 C 0.000397 -0.005172 -0.000353 0.000060 0.000442 4.950656 7 H 0.000137 0.013138 -0.000774 0.000256 -0.002389 0.362153 8 H -0.000028 0.000032 -0.000020 -0.000002 0.000089 0.385653 9 C -0.005174 0.000397 -0.000353 0.000060 0.000443 0.338143 10 H 0.013141 0.000137 -0.000775 0.000256 -0.002389 -0.028224 11 H 0.000032 -0.000028 -0.000020 -0.000002 0.000089 -0.033937 12 C 0.227789 -0.039772 -0.056674 0.003813 0.004752 -0.014412 13 H -0.035461 0.002530 0.005403 0.000071 -0.000396 0.000295 14 C -0.039772 0.227786 -0.056674 0.003813 0.004752 -0.004398 15 H 0.002530 -0.035461 0.005403 0.000072 -0.000396 0.000393 16 C -0.010669 -0.000381 0.000222 -0.000072 0.000702 -0.034993 17 H 0.000539 -0.000013 -0.000030 0.000000 0.000012 0.005246 18 C -0.000381 -0.010670 0.000222 -0.000072 0.000702 0.372352 19 H -0.000013 0.000539 -0.000030 0.000000 0.000012 -0.049694 20 C 0.000583 0.000487 -0.000122 0.000006 -0.000063 -0.029570 21 H -0.000015 0.000001 0.000000 0.000000 0.000000 -0.000095 22 C 0.000487 0.000583 -0.000122 0.000006 -0.000063 -0.028123 23 H 0.000001 -0.000015 0.000000 0.000000 0.000000 0.005510 7 8 9 10 11 12 1 O 0.000137 -0.000028 -0.005174 0.013141 0.000032 0.227789 2 O 0.013138 0.000032 0.000397 0.000137 -0.000028 -0.039772 3 C -0.000774 -0.000020 -0.000353 -0.000775 -0.000020 -0.056674 4 H 0.000256 -0.000002 0.000060 0.000256 -0.000002 0.003813 5 H -0.002389 0.000089 0.000443 -0.002389 0.000089 0.004752 6 C 0.362153 0.385653 0.338143 -0.028224 -0.033937 -0.014412 7 H 0.642311 -0.042524 -0.028225 -0.013681 0.004604 0.000516 8 H -0.042524 0.636236 -0.033937 0.004605 -0.014120 0.000383 9 C -0.028225 -0.033937 4.950658 0.362151 0.385652 -0.004395 10 H -0.013681 0.004605 0.362151 0.642313 -0.042524 -0.010804 11 H 0.004604 -0.014120 0.385652 -0.042524 0.636238 0.001979 12 C 0.000516 0.000383 -0.004395 -0.010804 0.001979 4.864814 13 H -0.000050 0.000004 0.000393 0.000553 -0.000067 0.393102 14 C -0.010801 0.001980 -0.014411 0.000515 0.000383 0.487672 15 H 0.000553 -0.000067 0.000295 -0.000050 0.000004 -0.041981 16 C 0.001532 0.002436 0.372353 -0.033732 -0.039888 0.112193 17 H -0.000161 -0.000120 -0.049694 -0.001263 -0.000941 -0.008879 18 C -0.033730 -0.039889 -0.034992 0.001531 0.002437 -0.007050 19 H -0.001264 -0.000941 0.005246 -0.000161 -0.000120 0.001180 20 C 0.001088 0.001736 -0.028124 0.003711 -0.006028 -0.017733 21 H 0.000018 -0.000001 0.005510 -0.000209 -0.000043 0.000522 22 C 0.003711 -0.006029 -0.029571 0.001088 0.001736 -0.022319 23 H -0.000209 -0.000043 -0.000095 0.000018 -0.000001 -0.000047 13 14 15 16 17 18 1 O -0.035461 -0.039772 0.002530 -0.010669 0.000539 -0.000381 2 O 0.002530 0.227786 -0.035461 -0.000381 -0.000013 -0.010670 3 C 0.005403 -0.056674 0.005403 0.000222 -0.000030 0.000222 4 H 0.000071 0.003813 0.000072 -0.000072 0.000000 -0.000072 5 H -0.000396 0.004752 -0.000396 0.000702 0.000012 0.000702 6 C 0.000295 -0.004398 0.000393 -0.034993 0.005246 0.372352 7 H -0.000050 -0.010801 0.000553 0.001532 -0.000161 -0.033730 8 H 0.000004 0.001980 -0.000067 0.002436 -0.000120 -0.039889 9 C 0.000393 -0.014411 0.000295 0.372353 -0.049694 -0.034992 10 H 0.000553 0.000515 -0.000050 -0.033732 -0.001263 0.001531 11 H -0.000067 0.000383 0.000004 -0.039888 -0.000941 0.002437 12 C 0.393102 0.487672 -0.041981 0.112193 -0.008879 -0.007050 13 H 0.570466 -0.041982 -0.000316 -0.018246 -0.000750 0.001022 14 C -0.041982 4.864816 0.393103 -0.007049 0.001179 0.112200 15 H -0.000316 0.393103 0.570470 0.001022 -0.000035 -0.018250 16 C -0.018246 -0.007049 0.001022 4.971049 0.372416 -0.023915 17 H -0.000750 0.001179 -0.000035 0.372416 0.644885 0.000126 18 C 0.001022 0.112200 -0.018250 -0.023915 0.000126 4.971060 19 H -0.000035 -0.008880 -0.000751 0.000126 -0.000005 0.372416 20 C -0.004300 -0.022317 0.002084 0.546277 -0.041026 -0.048932 21 H 0.000358 -0.000046 0.000019 -0.050187 -0.008628 0.005962 22 C 0.002085 -0.017740 -0.004300 -0.048933 0.007435 0.546266 23 H 0.000019 0.000522 0.000358 0.005962 -0.000152 -0.050187 19 20 21 22 23 1 O -0.000013 0.000583 -0.000015 0.000487 0.000001 2 O 0.000539 0.000487 0.000001 0.000583 -0.000015 3 C -0.000030 -0.000122 0.000000 -0.000122 0.000000 4 H 0.000000 0.000006 0.000000 0.000006 0.000000 5 H 0.000012 -0.000063 0.000000 -0.000063 0.000000 6 C -0.049694 -0.029570 -0.000095 -0.028123 0.005510 7 H -0.001264 0.001088 0.000018 0.003711 -0.000209 8 H -0.000941 0.001736 -0.000001 -0.006029 -0.000043 9 C 0.005246 -0.028124 0.005510 -0.029571 -0.000095 10 H -0.000161 0.003711 -0.000209 0.001088 0.000018 11 H -0.000120 -0.006028 -0.000043 0.001736 -0.000001 12 C 0.001180 -0.017733 0.000522 -0.022319 -0.000047 13 H -0.000035 -0.004300 0.000358 0.002085 0.000019 14 C -0.008880 -0.022317 -0.000046 -0.017740 0.000522 15 H -0.000751 0.002084 0.000019 -0.004300 0.000358 16 C 0.000126 0.546277 -0.050187 -0.048933 0.005962 17 H -0.000005 -0.041026 -0.008628 0.007435 -0.000152 18 C 0.372416 -0.048932 0.005962 0.546266 -0.050187 19 H 0.644885 0.007435 -0.000152 -0.041026 -0.008628 20 C 0.007435 4.861580 0.376957 0.511574 -0.050026 21 H -0.000152 0.376957 0.655798 -0.050026 -0.007977 22 C -0.041026 0.511574 -0.050026 4.861602 0.376958 23 H -0.008628 -0.050026 -0.007977 0.376958 0.655797 Mulliken charges: 1 1 O -0.489231 2 O -0.489234 3 C 0.299590 4 H 0.108952 5 H 0.099381 6 C -0.192328 7 H 0.103792 8 H 0.104567 9 C -0.192332 10 H 0.103795 11 H 0.104565 12 C 0.125353 13 H 0.125300 14 C 0.125350 15 H 0.125300 16 C -0.118225 17 H 0.079858 18 C -0.118227 19 H 0.079860 20 C -0.065277 21 H 0.072234 22 C -0.065277 23 H 0.072234 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.489231 2 O -0.489234 3 C 0.507923 6 C 0.016031 9 C 0.016027 12 C 0.250653 14 C 0.250651 16 C -0.038367 18 C -0.038367 20 C 0.006957 22 C 0.006957 APT charges: 1 1 O -0.676877 2 O -0.676857 3 C 0.781601 4 H -0.076079 5 H -0.067868 6 C 0.066218 7 H -0.019648 8 H -0.040464 9 C 0.066215 10 H -0.019645 11 H -0.040464 12 C 0.343416 13 H 0.010051 14 C 0.343404 15 H 0.010049 16 C 0.121081 17 H -0.025305 18 C 0.121101 19 H -0.025304 20 C -0.101121 21 H 0.003826 22 C -0.101154 23 H 0.003827 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 O -0.676877 2 O -0.676857 3 C 0.637654 6 C 0.006105 9 C 0.006105 12 C 0.353467 14 C 0.353453 16 C 0.095776 18 C 0.095797 20 C -0.097295 22 C -0.097327 Electronic spatial extent (au): = 1460.6465 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3016 Y= 0.0000 Z= -0.2280 Tot= 0.3781 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0173 YY= -66.3001 ZZ= -61.1333 XY= 0.0000 XZ= -2.5818 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5337 YY= -1.8165 ZZ= 3.3502 XY= 0.0000 XZ= -2.5818 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -35.3595 YYY= 0.0004 ZZZ= -4.4616 XYY= 4.5771 XXY= -0.0005 XXZ= 2.4136 XZZ= -4.3625 YZZ= -0.0001 YYZ= -4.5720 XYZ= 0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1024.5964 YYYY= -454.4619 ZZZZ= -400.7786 XXXY= 0.0008 XXXZ= -25.1044 YYYX= -0.0004 YYYZ= -0.0003 ZZZX= 1.5828 ZZZY= 0.0008 XXYY= -270.0743 XXZZ= -230.4976 YYZZ= -137.1062 XXYZ= -0.0007 YYXZ= -2.5023 ZZXY= -0.0002 N-N= 6.508931298738D+02 E-N=-2.466800942265D+03 KE= 4.958819536864D+02 Exact polarizability: 121.983 0.000 97.331 -6.360 0.000 86.877 Approx polarizability: 206.105 0.002 182.118 -7.883 0.001 129.079 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -530.6257 -6.8112 -2.0008 -0.0010 -0.0002 -0.0001 Low frequencies --- 12.5078 99.5881 123.8380 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 22.5680778 4.9872596 9.0485167 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -530.6257 99.5829 123.8341 Red. masses -- 6.9492 4.2784 2.4449 Frc consts -- 1.1528 0.0250 0.0221 IR Inten -- 0.4209 0.0079 10.1927 Atom AN X Y Z X Y Z X Y Z 1 8 0.03 0.02 -0.03 -0.03 0.08 0.15 0.09 -0.01 0.13 2 8 0.03 -0.02 -0.03 0.03 0.08 -0.15 0.09 0.01 0.13 3 6 0.04 0.00 -0.01 0.00 0.18 0.00 -0.18 0.00 -0.15 4 1 0.04 0.00 -0.01 0.00 0.18 0.00 -0.11 0.00 -0.63 5 1 0.04 0.00 -0.01 0.00 0.30 0.00 -0.67 0.00 -0.06 6 6 0.00 0.00 0.02 -0.07 -0.15 0.02 -0.02 0.00 -0.04 7 1 0.03 -0.01 0.14 -0.09 -0.24 0.08 -0.04 -0.01 -0.07 8 1 0.11 0.02 -0.10 -0.07 -0.10 -0.02 -0.05 0.01 -0.02 9 6 0.00 0.00 0.02 0.07 -0.15 -0.02 -0.02 0.00 -0.04 10 1 0.03 0.01 0.14 0.09 -0.24 -0.08 -0.04 0.01 -0.07 11 1 0.11 -0.02 -0.10 0.07 -0.10 0.02 -0.05 -0.01 -0.02 12 6 0.28 -0.10 0.20 -0.05 -0.06 0.06 0.00 0.00 0.02 13 1 -0.23 0.15 -0.19 -0.07 -0.18 0.15 -0.04 0.00 0.01 14 6 0.28 0.10 0.20 0.05 -0.06 -0.06 0.00 0.00 0.02 15 1 -0.23 -0.15 -0.19 0.07 -0.18 -0.15 -0.04 0.00 0.01 16 6 -0.33 0.08 -0.14 0.19 -0.06 -0.01 0.01 0.00 -0.03 17 1 -0.15 0.06 -0.05 0.31 -0.06 -0.07 0.02 0.00 -0.03 18 6 -0.33 -0.08 -0.14 -0.19 -0.06 0.01 0.01 0.00 -0.03 19 1 -0.15 -0.06 -0.05 -0.31 -0.06 0.07 0.02 0.00 -0.03 20 6 -0.01 0.06 -0.03 0.08 0.09 -0.02 0.02 0.00 -0.02 21 1 0.16 0.00 0.14 0.14 0.17 -0.03 0.03 0.00 -0.01 22 6 -0.01 -0.06 -0.03 -0.08 0.09 0.02 0.02 0.00 -0.02 23 1 0.16 0.00 0.14 -0.14 0.17 0.03 0.03 0.00 -0.01 4 5 6 A A A Frequencies -- 135.8188 174.8630 203.2108 Red. masses -- 4.5275 4.1137 1.8512 Frc consts -- 0.0492 0.0741 0.0450 IR Inten -- 0.0175 0.5894 0.0371 Atom AN X Y Z X Y Z X Y Z 1 8 -0.08 0.02 -0.18 0.12 0.00 0.10 0.04 -0.01 0.05 2 8 0.08 0.02 0.18 0.12 0.00 0.10 -0.04 -0.01 -0.05 3 6 0.00 -0.02 0.00 0.18 0.00 0.15 0.00 0.00 0.00 4 1 0.00 0.06 0.00 0.16 0.00 0.25 0.00 -0.04 0.00 5 1 0.00 -0.21 0.00 0.28 0.00 0.13 0.00 0.05 0.00 6 6 0.03 0.01 -0.05 -0.22 0.00 -0.11 0.16 -0.01 0.05 7 1 0.10 0.05 0.13 -0.24 0.02 -0.23 0.31 0.16 0.31 8 1 0.20 0.04 -0.23 -0.31 -0.01 -0.02 0.42 -0.21 -0.10 9 6 -0.03 0.01 0.05 -0.22 0.00 -0.11 -0.16 -0.01 -0.05 10 1 -0.10 0.05 -0.13 -0.24 -0.02 -0.23 -0.31 0.16 -0.31 11 1 -0.20 0.04 0.23 -0.31 0.01 -0.02 -0.42 -0.21 0.10 12 6 -0.06 0.07 -0.09 -0.02 0.01 -0.09 0.01 -0.02 0.00 13 1 0.09 0.09 -0.05 -0.09 -0.01 -0.10 0.00 -0.03 0.01 14 6 0.06 0.07 0.09 -0.02 -0.01 -0.09 -0.01 -0.02 0.00 15 1 -0.09 0.09 0.05 -0.09 0.01 -0.10 0.00 -0.03 -0.01 16 6 0.21 -0.07 0.16 -0.04 0.00 -0.06 0.00 0.02 -0.01 17 1 0.28 -0.08 0.22 -0.04 0.00 -0.07 0.03 0.01 -0.02 18 6 -0.21 -0.07 -0.16 -0.04 0.00 -0.06 0.00 0.02 0.01 19 1 -0.28 -0.08 -0.22 -0.04 0.00 -0.07 -0.03 0.01 0.02 20 6 0.08 -0.02 0.08 0.05 0.00 0.06 0.02 0.03 0.02 21 1 0.16 -0.05 0.15 0.16 0.00 0.13 0.06 0.03 0.06 22 6 -0.08 -0.02 -0.08 0.05 0.00 0.06 -0.02 0.03 -0.02 23 1 -0.16 -0.05 -0.15 0.16 0.00 0.13 -0.06 0.03 -0.06 7 8 9 A A A Frequencies -- 245.0697 279.4556 370.6117 Red. masses -- 6.9649 4.5377 3.0109 Frc consts -- 0.2465 0.2088 0.2437 IR Inten -- 0.3911 0.2729 0.6252 Atom AN X Y Z X Y Z X Y Z 1 8 0.31 0.06 0.10 -0.17 0.01 -0.01 0.03 -0.01 0.03 2 8 -0.31 0.06 -0.10 -0.17 -0.01 -0.01 0.03 0.01 0.03 3 6 0.00 -0.05 0.00 -0.13 0.00 0.05 0.00 0.00 -0.01 4 1 0.00 -0.35 0.00 -0.14 0.00 0.13 0.01 0.00 -0.07 5 1 0.00 0.08 0.00 -0.04 0.00 0.04 -0.05 0.00 0.00 6 6 -0.04 -0.07 -0.05 0.00 0.00 -0.11 0.13 0.00 0.04 7 1 -0.05 -0.10 -0.05 0.00 0.00 -0.14 0.19 -0.01 0.28 8 1 -0.05 -0.01 -0.07 -0.02 -0.01 -0.09 0.32 0.00 -0.15 9 6 0.04 -0.07 0.05 0.00 0.00 -0.11 0.13 0.00 0.04 10 1 0.05 -0.10 0.05 0.00 0.00 -0.14 0.19 0.01 0.28 11 1 0.05 -0.01 0.07 -0.02 0.01 -0.09 0.32 0.00 -0.15 12 6 0.12 0.25 0.00 -0.05 -0.01 0.12 -0.11 0.00 -0.16 13 1 0.22 0.31 -0.01 -0.08 0.03 0.07 -0.18 -0.01 -0.17 14 6 -0.12 0.25 0.00 -0.05 0.01 0.12 -0.11 0.00 -0.16 15 1 -0.22 0.31 0.01 -0.08 -0.03 0.07 -0.18 0.01 -0.17 16 6 0.05 -0.10 0.08 0.05 0.01 -0.10 -0.12 0.01 -0.04 17 1 -0.01 -0.09 0.06 0.08 0.01 -0.12 -0.20 0.03 -0.08 18 6 -0.05 -0.10 -0.08 0.05 -0.01 -0.10 -0.12 -0.01 -0.04 19 1 0.01 -0.09 -0.06 0.08 -0.01 -0.12 -0.20 -0.03 -0.08 20 6 0.02 -0.12 0.04 0.25 0.00 0.08 0.04 0.00 0.12 21 1 0.02 -0.14 0.05 0.46 0.00 0.23 0.14 0.02 0.18 22 6 -0.02 -0.12 -0.04 0.25 0.00 0.08 0.04 0.00 0.12 23 1 -0.02 -0.14 -0.05 0.46 0.00 0.23 0.14 -0.02 0.18 10 11 12 A A A Frequencies -- 508.0469 539.4774 593.4790 Red. masses -- 4.7283 3.9861 3.8643 Frc consts -- 0.7191 0.6835 0.8019 IR Inten -- 6.1515 0.9375 0.0247 Atom AN X Y Z X Y Z X Y Z 1 8 0.06 -0.03 0.06 0.01 0.01 0.01 -0.05 0.03 -0.06 2 8 -0.06 -0.03 -0.06 -0.01 0.01 -0.01 0.05 0.03 0.06 3 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 4 1 0.00 -0.05 0.00 0.00 0.02 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 6 6 -0.02 0.12 0.05 -0.03 0.14 0.16 -0.01 0.06 0.04 7 1 0.01 0.11 0.18 -0.08 0.09 0.12 0.05 0.08 0.25 8 1 0.10 0.11 -0.06 -0.09 0.09 0.25 0.17 0.03 -0.11 9 6 0.02 0.12 -0.05 0.03 0.14 -0.16 0.01 0.06 -0.04 10 1 -0.01 0.11 -0.18 0.08 0.09 -0.12 -0.05 0.08 -0.25 11 1 -0.10 0.11 0.06 0.09 0.09 -0.25 -0.17 0.03 0.11 12 6 -0.20 0.00 -0.17 0.00 0.00 -0.03 0.19 0.00 0.18 13 1 -0.13 -0.03 -0.12 -0.10 0.05 -0.11 0.24 -0.04 0.23 14 6 0.20 0.00 0.17 0.00 0.00 0.03 -0.19 0.00 -0.18 15 1 0.13 -0.03 0.12 0.10 0.05 0.11 -0.24 -0.04 -0.23 16 6 0.11 -0.05 0.01 0.02 -0.03 -0.14 0.10 -0.03 -0.01 17 1 -0.03 -0.03 0.06 -0.01 -0.05 0.10 -0.05 -0.02 0.02 18 6 -0.11 -0.05 -0.01 -0.02 -0.03 0.14 -0.10 -0.03 0.01 19 1 0.03 -0.03 -0.06 0.01 -0.05 -0.10 0.05 -0.02 -0.02 20 6 -0.13 -0.05 -0.20 0.21 -0.14 0.00 -0.03 -0.06 -0.16 21 1 -0.30 0.03 -0.37 0.46 -0.05 0.11 -0.17 0.04 -0.33 22 6 0.13 -0.05 0.20 -0.21 -0.14 0.00 0.03 -0.06 0.16 23 1 0.30 0.03 0.37 -0.46 -0.05 -0.11 0.17 0.04 0.33 13 14 15 A A A Frequencies -- 595.1462 707.7066 745.3341 Red. masses -- 5.3902 1.2403 5.5072 Frc consts -- 1.1249 0.3660 1.8025 IR Inten -- 0.8579 29.5581 2.0204 Atom AN X Y Z X Y Z X Y Z 1 8 -0.01 0.00 0.01 -0.01 0.04 0.00 0.00 0.35 0.00 2 8 -0.01 0.00 0.01 -0.01 -0.04 0.00 0.00 -0.35 0.00 3 6 -0.01 0.00 0.01 -0.02 0.00 0.01 -0.12 0.00 0.12 4 1 -0.01 0.00 0.01 -0.02 0.00 0.01 -0.15 0.00 0.10 5 1 -0.02 0.00 0.01 -0.03 0.00 0.02 -0.26 0.00 0.18 6 6 -0.05 -0.05 0.20 0.00 0.00 0.02 0.02 0.01 0.00 7 1 -0.09 0.04 -0.04 0.00 -0.02 0.01 -0.03 -0.04 -0.08 8 1 -0.14 0.12 0.20 -0.01 0.01 0.02 -0.05 0.04 0.05 9 6 -0.05 0.05 0.20 0.00 0.00 0.02 0.02 -0.01 0.00 10 1 -0.09 -0.04 -0.04 0.00 0.02 0.01 -0.03 0.04 -0.08 11 1 -0.14 -0.12 0.20 -0.01 -0.01 0.02 -0.05 -0.04 0.05 12 6 -0.05 -0.02 -0.07 0.01 -0.02 -0.03 0.09 0.02 -0.08 13 1 -0.21 0.00 -0.15 -0.27 0.06 -0.20 -0.13 -0.22 0.04 14 6 -0.05 0.02 -0.07 0.01 0.02 -0.03 0.09 -0.02 -0.08 15 1 -0.21 0.00 -0.15 -0.27 -0.06 -0.20 -0.13 0.22 0.04 16 6 0.02 0.31 0.02 0.02 -0.05 0.01 0.01 -0.01 0.00 17 1 0.05 0.30 0.09 0.39 -0.11 0.24 -0.20 0.03 -0.13 18 6 0.02 -0.31 0.02 0.02 0.05 0.01 0.01 0.01 0.00 19 1 0.05 -0.30 0.09 0.39 0.11 0.24 -0.20 -0.03 -0.13 20 6 0.14 0.03 -0.17 -0.04 0.02 -0.04 0.03 -0.01 0.04 21 1 0.03 -0.21 -0.07 0.31 -0.03 0.24 -0.28 0.07 -0.23 22 6 0.14 -0.03 -0.17 -0.04 -0.02 -0.04 0.03 0.01 0.04 23 1 0.03 0.21 -0.07 0.31 0.03 0.24 -0.28 -0.07 -0.23 16 17 18 A A A Frequencies -- 779.2038 811.8974 832.2507 Red. masses -- 1.2025 1.8194 1.4487 Frc consts -- 0.4302 0.7066 0.5912 IR Inten -- 9.3095 0.0107 19.5288 Atom AN X Y Z X Y Z X Y Z 1 8 0.01 0.04 0.00 -0.04 -0.05 0.03 0.01 -0.01 -0.01 2 8 0.01 -0.04 0.00 0.04 -0.05 -0.03 -0.01 -0.01 0.01 3 6 0.00 0.00 0.01 0.00 -0.03 0.00 0.00 -0.02 0.00 4 1 0.00 0.00 -0.01 0.00 0.02 0.00 0.00 -0.08 0.00 5 1 -0.02 0.00 0.01 0.00 -0.01 0.00 0.00 -0.06 0.00 6 6 -0.03 -0.03 -0.02 -0.03 -0.02 -0.02 0.02 0.01 0.06 7 1 0.07 0.09 0.16 0.00 -0.04 0.10 -0.03 -0.01 -0.06 8 1 0.16 -0.12 -0.15 0.06 -0.03 -0.10 -0.07 -0.01 0.16 9 6 -0.03 0.03 -0.02 0.03 -0.02 0.02 -0.02 0.01 -0.06 10 1 0.07 -0.09 0.16 0.00 -0.04 -0.10 0.03 -0.01 0.06 11 1 0.16 0.12 -0.15 -0.06 -0.03 0.10 0.07 -0.01 -0.16 12 6 -0.01 0.02 -0.01 -0.08 0.08 0.02 -0.08 0.05 0.04 13 1 0.36 -0.21 0.32 0.19 -0.06 0.23 0.36 -0.21 0.41 14 6 -0.01 -0.02 -0.01 0.08 0.08 -0.02 0.08 0.05 -0.04 15 1 0.36 0.21 0.31 -0.19 -0.06 -0.23 -0.36 -0.21 -0.41 16 6 -0.02 0.05 0.00 0.02 0.06 0.01 -0.02 -0.02 -0.01 17 1 0.07 0.03 0.09 -0.47 0.14 -0.25 0.18 -0.05 0.11 18 6 -0.02 -0.05 0.00 -0.02 0.06 -0.01 0.02 -0.02 0.01 19 1 0.07 -0.03 0.09 0.47 0.14 0.25 -0.18 -0.05 -0.11 20 6 -0.03 0.00 -0.03 0.09 -0.04 0.02 -0.06 0.01 0.00 21 1 0.22 -0.09 0.22 -0.13 0.00 -0.16 0.14 -0.04 0.18 22 6 -0.03 0.00 -0.03 -0.09 -0.04 -0.02 0.06 0.01 0.00 23 1 0.22 0.09 0.22 0.13 0.00 0.16 -0.14 -0.04 -0.18 19 20 21 A A A Frequencies -- 837.2364 851.7706 874.7358 Red. masses -- 2.0591 1.5297 3.3700 Frc consts -- 0.8504 0.6539 1.5193 IR Inten -- 0.0187 0.2193 18.1767 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.13 0.11 -0.11 2 8 0.00 0.01 0.00 0.00 0.00 0.00 -0.13 0.11 0.11 3 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.13 0.00 4 1 0.00 0.00 0.01 0.01 0.00 0.00 0.00 -0.16 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.08 0.00 6 6 0.11 -0.13 -0.09 0.04 0.07 0.09 -0.02 -0.01 0.01 7 1 -0.09 -0.41 -0.35 -0.13 -0.15 -0.15 -0.01 -0.04 0.06 8 1 -0.22 0.18 0.07 -0.21 0.31 0.21 0.01 -0.03 -0.01 9 6 0.11 0.13 -0.09 0.04 -0.07 0.09 0.02 -0.01 -0.01 10 1 -0.09 0.41 -0.35 -0.13 0.15 -0.15 0.01 -0.04 -0.06 11 1 -0.22 -0.18 0.07 -0.21 -0.31 0.21 -0.01 -0.03 0.01 12 6 0.00 0.00 -0.01 -0.01 0.01 -0.01 0.00 -0.18 -0.08 13 1 0.06 -0.05 0.06 0.19 -0.12 0.17 0.34 -0.37 0.18 14 6 0.00 0.00 -0.01 -0.01 -0.01 -0.01 0.00 -0.18 0.08 15 1 0.06 0.05 0.06 0.19 0.12 0.17 -0.34 -0.38 -0.18 16 6 -0.03 0.07 0.04 -0.02 -0.06 -0.06 0.00 0.04 0.01 17 1 -0.02 0.06 0.21 -0.13 -0.04 -0.20 -0.23 0.07 -0.10 18 6 -0.03 -0.07 0.04 -0.02 0.06 -0.06 0.00 0.04 -0.01 19 1 -0.02 -0.06 0.21 -0.13 0.04 -0.20 0.23 0.07 0.10 20 6 -0.05 0.01 0.04 -0.01 -0.01 -0.04 0.04 -0.02 0.03 21 1 0.00 -0.02 0.11 0.27 0.01 0.14 -0.14 -0.01 -0.11 22 6 -0.05 -0.01 0.04 -0.01 0.01 -0.04 -0.04 -0.02 -0.03 23 1 0.00 0.02 0.11 0.27 -0.01 0.14 0.14 -0.01 0.11 22 23 24 A A A Frequencies -- 921.8911 946.3919 959.9764 Red. masses -- 2.2160 3.2348 1.2930 Frc consts -- 1.1096 1.7070 0.7020 IR Inten -- 0.4055 51.3664 1.5196 Atom AN X Y Z X Y Z X Y Z 1 8 0.01 0.03 -0.01 -0.02 0.17 0.03 0.01 0.02 -0.01 2 8 -0.01 0.03 0.01 0.02 0.17 -0.03 0.01 -0.02 -0.01 3 6 0.00 -0.05 0.00 0.00 -0.33 0.00 0.01 0.00 -0.01 4 1 0.00 -0.12 0.00 0.00 -0.48 0.00 0.00 0.00 0.00 5 1 0.00 -0.05 0.00 0.00 -0.19 0.00 0.02 0.00 -0.01 6 6 0.05 0.04 -0.14 -0.01 -0.01 0.04 0.00 -0.04 -0.02 7 1 0.09 0.24 -0.28 -0.02 -0.06 0.06 0.03 0.01 0.01 8 1 0.05 0.20 -0.21 0.00 -0.06 0.05 0.01 -0.15 0.02 9 6 -0.05 0.04 0.14 0.01 -0.01 -0.04 0.00 0.04 -0.02 10 1 -0.09 0.24 0.28 0.02 -0.06 -0.06 0.03 -0.01 0.01 11 1 -0.05 0.20 0.21 0.00 -0.06 -0.05 0.01 0.15 0.02 12 6 -0.03 0.00 0.01 -0.04 -0.02 0.03 0.00 0.03 0.03 13 1 0.01 -0.10 0.11 -0.40 -0.21 0.07 -0.12 0.20 -0.14 14 6 0.03 0.00 -0.01 0.04 -0.02 -0.03 0.00 -0.03 0.03 15 1 -0.01 -0.10 -0.11 0.40 -0.21 -0.07 -0.12 -0.20 -0.14 16 6 -0.02 -0.12 -0.09 0.00 0.03 0.02 0.04 -0.01 0.06 17 1 -0.05 -0.11 -0.25 0.04 0.03 0.07 -0.50 0.07 -0.16 18 6 0.02 -0.12 0.09 0.00 0.03 -0.02 0.04 0.01 0.06 19 1 0.05 -0.11 0.25 -0.04 0.03 -0.07 -0.50 -0.07 -0.16 20 6 0.04 0.04 -0.04 0.01 -0.01 0.03 -0.03 -0.03 -0.04 21 1 0.21 0.24 -0.07 -0.20 -0.04 -0.09 0.24 -0.10 0.20 22 6 -0.04 0.04 0.04 -0.01 -0.01 -0.03 -0.03 0.03 -0.04 23 1 -0.21 0.24 0.07 0.20 -0.04 0.09 0.25 0.10 0.20 25 26 27 A A A Frequencies -- 961.9267 1005.3346 1010.8636 Red. masses -- 1.7951 5.3387 1.7143 Frc consts -- 0.9787 3.1791 1.0321 IR Inten -- 10.5903 19.1393 7.5852 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 -0.02 0.00 -0.05 -0.16 0.02 0.01 -0.01 0.00 2 8 0.00 -0.02 0.00 -0.05 0.16 0.02 -0.01 -0.01 0.00 3 6 0.00 0.03 0.00 -0.27 0.00 0.27 0.00 0.02 0.00 4 1 0.00 0.05 0.00 -0.27 0.00 0.26 0.00 0.02 0.00 5 1 0.00 0.03 0.00 -0.26 0.00 0.26 0.00 0.00 0.00 6 6 0.02 0.04 0.07 -0.01 -0.02 0.00 0.02 -0.03 -0.08 7 1 -0.02 0.06 -0.09 0.02 0.04 0.00 0.04 -0.01 -0.05 8 1 -0.06 0.07 0.13 0.04 -0.12 0.00 0.01 -0.05 -0.06 9 6 -0.02 0.04 -0.07 -0.01 0.02 0.00 -0.02 -0.03 0.08 10 1 0.02 0.06 0.09 0.02 -0.04 0.00 -0.04 -0.01 0.05 11 1 0.06 0.07 -0.13 0.04 0.12 0.00 -0.01 -0.05 0.06 12 6 0.01 0.01 0.01 0.21 -0.06 -0.18 -0.02 0.02 -0.01 13 1 0.06 0.04 0.00 0.15 -0.25 -0.08 0.08 -0.01 0.05 14 6 -0.01 0.01 -0.01 0.21 0.06 -0.18 0.02 0.02 0.01 15 1 -0.06 0.04 0.00 0.15 0.25 -0.08 -0.08 -0.01 -0.05 16 6 -0.01 -0.10 -0.01 0.02 -0.03 0.04 -0.05 0.09 -0.04 17 1 0.11 -0.11 -0.02 -0.24 0.00 -0.02 0.48 0.00 0.33 18 6 0.01 -0.10 0.01 0.02 0.03 0.04 0.05 0.09 0.04 19 1 -0.11 -0.11 0.02 -0.24 0.00 -0.02 -0.48 0.00 -0.33 20 6 0.03 0.04 0.12 0.00 -0.01 -0.03 0.08 -0.06 -0.05 21 1 -0.52 0.13 -0.33 0.09 -0.01 0.03 -0.16 0.03 -0.28 22 6 -0.03 0.04 -0.12 0.00 0.01 -0.03 -0.08 -0.06 0.05 23 1 0.52 0.13 0.33 0.09 0.01 0.03 0.16 0.03 0.28 28 29 30 A A A Frequencies -- 1019.5526 1046.9891 1067.9011 Red. masses -- 2.7416 2.0066 2.0176 Frc consts -- 1.6791 1.2960 1.3557 IR Inten -- 5.2550 5.5782 94.0478 Atom AN X Y Z X Y Z X Y Z 1 8 0.01 0.00 -0.01 -0.01 0.01 0.01 0.07 0.00 -0.06 2 8 0.01 0.00 -0.01 0.01 0.01 -0.01 0.07 0.00 -0.06 3 6 -0.04 0.00 0.03 0.00 -0.01 0.00 -0.12 0.00 0.13 4 1 -0.04 0.00 0.04 0.00 0.02 0.00 -0.12 0.00 0.11 5 1 -0.02 0.00 0.03 0.00 0.05 0.00 -0.09 0.00 0.11 6 6 0.03 0.15 -0.06 0.17 -0.02 0.01 -0.01 -0.02 0.02 7 1 0.05 0.32 -0.23 -0.02 -0.13 -0.44 -0.03 -0.10 0.07 8 1 0.04 0.17 -0.07 -0.26 0.05 0.37 0.00 0.12 -0.05 9 6 0.03 -0.15 -0.06 -0.17 -0.02 -0.01 -0.01 0.02 0.02 10 1 0.05 -0.32 -0.23 0.02 -0.13 0.44 -0.03 0.10 0.07 11 1 0.04 -0.17 -0.07 0.26 0.05 -0.37 0.00 -0.12 -0.05 12 6 0.01 0.03 0.00 0.03 -0.01 -0.03 -0.04 0.11 0.03 13 1 0.00 0.13 -0.09 0.05 0.00 -0.03 0.29 0.50 -0.16 14 6 0.01 -0.03 0.00 -0.03 -0.01 0.03 -0.04 -0.11 0.03 15 1 0.00 -0.13 -0.09 -0.05 0.00 0.03 0.29 -0.50 -0.16 16 6 0.05 0.13 0.03 0.07 0.04 0.05 -0.03 0.00 -0.04 17 1 0.14 0.16 -0.32 -0.13 0.07 -0.06 0.14 -0.03 0.08 18 6 0.05 -0.13 0.03 -0.07 0.04 -0.05 -0.03 0.00 -0.04 19 1 0.14 -0.16 -0.32 0.13 0.07 0.06 0.14 0.03 0.08 20 6 -0.11 0.10 0.06 0.03 -0.02 -0.06 0.01 -0.03 0.00 21 1 0.03 0.06 0.21 0.01 -0.01 -0.08 -0.05 -0.08 -0.02 22 6 -0.11 -0.10 0.06 -0.03 -0.02 0.06 0.01 0.03 0.00 23 1 0.03 -0.06 0.21 -0.01 -0.01 0.08 -0.06 0.08 -0.02 31 32 33 A A A Frequencies -- 1092.5408 1107.4956 1152.1054 Red. masses -- 3.2141 1.6987 1.4846 Frc consts -- 2.2604 1.2276 1.1610 IR Inten -- 0.6313 0.6539 6.7128 Atom AN X Y Z X Y Z X Y Z 1 8 0.10 -0.04 -0.10 0.01 0.00 0.00 0.02 0.01 0.05 2 8 -0.10 -0.04 0.10 0.01 0.00 0.00 0.02 -0.01 0.05 3 6 0.00 0.12 0.00 -0.01 0.00 0.01 -0.12 0.00 -0.14 4 1 0.00 -0.17 0.00 -0.01 0.00 0.01 -0.27 0.00 0.65 5 1 0.00 -0.20 0.00 -0.01 0.00 0.01 0.61 0.00 -0.28 6 6 0.03 0.00 0.01 -0.02 -0.11 0.05 0.00 0.00 0.00 7 1 -0.01 -0.04 -0.08 -0.01 -0.15 0.11 -0.01 -0.03 0.02 8 1 -0.04 0.01 0.07 -0.03 -0.25 0.12 0.01 0.03 -0.02 9 6 -0.03 0.00 -0.01 -0.02 0.11 0.05 0.00 0.00 0.00 10 1 0.01 -0.04 0.08 -0.01 0.15 0.11 -0.01 0.03 0.02 11 1 0.04 0.01 -0.07 -0.03 0.25 0.12 0.01 -0.03 -0.02 12 6 -0.13 0.00 0.21 -0.01 0.01 0.00 0.02 0.01 -0.01 13 1 -0.58 0.11 -0.04 0.03 0.03 0.00 0.02 0.01 -0.01 14 6 0.13 0.00 -0.21 -0.01 -0.01 0.00 0.02 -0.01 -0.01 15 1 0.58 0.11 0.04 0.03 -0.03 0.00 0.02 -0.01 -0.01 16 6 0.02 0.01 0.02 0.04 0.01 -0.06 0.00 0.00 0.00 17 1 -0.04 0.02 -0.01 0.11 0.03 -0.31 0.02 0.00 -0.02 18 6 -0.02 0.01 -0.02 0.04 -0.01 -0.06 0.00 0.00 0.00 19 1 0.04 0.02 0.01 0.11 -0.03 -0.31 0.02 0.00 -0.02 20 6 0.02 -0.01 -0.01 -0.04 0.10 0.03 0.00 0.00 0.00 21 1 -0.01 -0.01 -0.02 0.14 0.46 -0.10 -0.01 -0.02 0.01 22 6 -0.02 -0.01 0.01 -0.04 -0.10 0.03 0.00 0.00 0.00 23 1 0.01 -0.01 0.02 0.14 -0.46 -0.10 -0.01 0.02 0.01 34 35 36 A A A Frequencies -- 1178.5553 1179.0774 1201.7116 Red. masses -- 1.1273 1.1698 1.0529 Frc consts -- 0.9226 0.9582 0.8958 IR Inten -- 41.2299 0.0017 0.0213 Atom AN X Y Z X Y Z X Y Z 1 8 0.03 0.00 -0.02 0.00 0.00 0.00 0.02 0.01 0.02 2 8 0.03 0.00 -0.02 0.00 0.00 0.00 -0.02 0.01 -0.02 3 6 -0.03 0.00 0.01 0.00 0.00 0.00 0.00 -0.03 0.00 4 1 -0.04 0.00 0.05 0.00 0.02 0.00 0.00 0.70 0.00 5 1 0.05 0.00 -0.01 0.00 -0.02 0.00 0.00 -0.71 0.00 6 6 0.01 0.02 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 7 1 0.06 0.29 -0.19 -0.01 -0.06 0.04 0.00 -0.01 0.00 8 1 -0.02 -0.03 0.05 -0.01 -0.11 0.05 0.00 0.01 0.00 9 6 0.01 -0.02 0.00 0.01 -0.01 -0.01 0.00 0.00 0.00 10 1 0.06 -0.29 -0.19 0.01 -0.06 -0.04 0.00 -0.01 0.00 11 1 -0.02 0.03 0.05 0.01 -0.11 -0.05 0.00 0.01 0.00 12 6 -0.03 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.01 13 1 0.01 -0.02 0.04 0.00 0.00 0.01 -0.02 -0.03 0.02 14 6 -0.03 0.01 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 15 1 0.01 0.02 0.04 0.00 0.00 -0.01 0.01 -0.03 -0.02 16 6 -0.02 0.00 0.01 -0.04 -0.04 0.05 0.00 0.00 0.00 17 1 -0.18 -0.02 0.37 -0.29 -0.05 0.46 0.01 0.00 -0.02 18 6 -0.02 0.00 0.01 0.04 -0.04 -0.05 0.00 0.00 0.00 19 1 -0.18 0.02 0.37 0.29 -0.05 -0.46 -0.01 0.00 0.02 20 6 0.01 0.02 -0.01 0.02 0.03 -0.02 0.00 0.00 0.00 21 1 0.17 0.38 -0.15 0.16 0.36 -0.14 0.00 -0.01 0.00 22 6 0.01 -0.02 -0.01 -0.02 0.03 0.02 0.00 0.00 0.00 23 1 0.17 -0.38 -0.15 -0.16 0.36 0.14 0.00 -0.01 0.00 37 38 39 A A A Frequencies -- 1201.9526 1228.2796 1289.4915 Red. masses -- 1.7797 1.2332 1.0925 Frc consts -- 1.5148 1.0962 1.0703 IR Inten -- 201.3003 36.7699 3.1114 Atom AN X Y Z X Y Z X Y Z 1 8 -0.09 0.02 0.08 0.04 -0.01 -0.04 0.00 0.00 0.00 2 8 -0.09 -0.02 0.08 0.04 0.01 -0.04 0.00 0.00 0.00 3 6 0.09 0.00 -0.06 -0.03 0.00 0.03 0.00 0.00 0.00 4 1 0.08 0.00 -0.09 -0.03 0.00 0.03 0.00 -0.01 0.00 5 1 -0.03 0.00 -0.02 -0.02 0.00 0.02 0.00 0.02 0.00 6 6 -0.02 0.00 0.01 -0.04 0.00 0.00 0.05 -0.01 0.03 7 1 -0.03 -0.05 0.05 -0.06 -0.21 0.20 -0.07 -0.40 0.13 8 1 0.08 0.31 -0.24 0.10 0.39 -0.32 0.04 0.51 -0.21 9 6 -0.02 0.00 0.01 -0.04 0.00 0.00 -0.05 -0.01 -0.03 10 1 -0.03 0.05 0.05 -0.06 0.21 0.20 0.07 -0.40 -0.13 11 1 0.08 -0.31 -0.24 0.10 -0.39 -0.32 -0.04 0.51 0.21 12 6 0.06 0.05 -0.05 -0.01 -0.01 0.03 0.00 0.00 -0.01 13 1 0.28 0.29 -0.17 -0.24 -0.18 0.09 -0.02 -0.03 0.01 14 6 0.06 -0.05 -0.05 -0.01 0.01 0.03 0.00 0.00 0.01 15 1 0.28 -0.29 -0.17 -0.24 0.18 0.09 0.02 -0.03 -0.01 16 6 0.02 0.01 0.00 0.04 0.01 0.02 -0.02 0.00 -0.01 17 1 -0.10 0.01 0.16 -0.10 0.02 0.01 -0.01 -0.01 0.05 18 6 0.02 -0.01 0.00 0.04 -0.01 0.02 0.02 0.00 0.01 19 1 -0.10 -0.01 0.16 -0.10 -0.02 0.01 0.01 -0.01 -0.05 20 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.01 21 1 0.10 0.23 -0.09 0.05 0.13 -0.04 0.02 0.02 0.00 22 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 23 1 0.10 -0.23 -0.09 0.05 -0.13 -0.04 -0.02 0.02 0.00 40 41 42 A A A Frequencies -- 1302.8811 1311.0103 1360.9179 Red. masses -- 1.2654 1.9380 1.3195 Frc consts -- 1.2655 1.9625 1.4399 IR Inten -- 0.0063 5.1580 0.8501 Atom AN X Y Z X Y Z X Y Z 1 8 -0.01 0.03 0.03 0.00 0.01 0.00 0.00 0.00 0.00 2 8 0.01 0.03 -0.03 0.00 -0.01 0.00 0.00 0.00 0.00 3 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 -0.25 0.00 -0.01 0.00 0.03 0.00 -0.03 0.00 5 1 0.00 -0.28 0.00 -0.01 0.00 0.00 0.00 -0.02 0.00 6 6 0.00 0.00 0.00 0.01 0.12 -0.08 0.02 0.08 -0.07 7 1 -0.01 -0.02 0.00 -0.09 -0.42 0.34 -0.06 -0.37 0.28 8 1 0.01 0.03 -0.02 -0.08 -0.22 0.17 -0.08 -0.24 0.18 9 6 0.00 0.00 0.00 0.01 -0.12 -0.08 -0.02 0.08 0.07 10 1 0.01 -0.02 0.00 -0.09 0.42 0.34 0.06 -0.37 -0.28 11 1 -0.01 0.03 0.02 -0.08 0.22 0.17 0.08 -0.24 -0.18 12 6 -0.06 -0.06 0.05 -0.02 -0.02 -0.01 0.00 0.00 0.00 13 1 0.38 0.47 -0.23 0.15 0.08 -0.04 0.00 0.00 0.01 14 6 0.06 -0.06 -0.05 -0.02 0.02 -0.01 0.00 0.00 0.00 15 1 -0.38 0.47 0.23 0.15 -0.08 -0.04 0.00 0.00 -0.01 16 6 0.00 0.00 0.00 -0.04 0.02 0.10 -0.02 -0.01 0.03 17 1 0.00 0.00 0.00 0.02 0.02 0.03 0.16 -0.01 -0.27 18 6 0.00 0.00 0.00 -0.04 -0.02 0.10 0.02 -0.01 -0.03 19 1 0.00 0.00 0.00 0.02 -0.02 0.03 -0.16 -0.01 0.27 20 6 0.00 0.00 0.00 0.05 0.05 -0.05 -0.02 -0.03 0.02 21 1 0.01 0.01 0.00 0.09 0.14 -0.09 0.10 0.23 -0.08 22 6 0.00 0.00 0.00 0.05 -0.05 -0.05 0.02 -0.03 -0.02 23 1 -0.01 0.01 0.00 0.09 -0.14 -0.09 -0.10 0.23 0.08 43 44 45 A A A Frequencies -- 1394.7591 1447.8646 1456.6875 Red. masses -- 1.5802 2.5175 1.3340 Frc consts -- 1.8112 3.1094 1.6677 IR Inten -- 2.6592 75.8408 3.7989 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 -0.02 -0.03 0.00 0.04 0.02 -0.03 2 8 0.00 0.00 0.00 -0.02 0.03 0.00 -0.04 0.02 0.03 3 6 0.00 0.01 0.00 0.02 0.00 -0.02 0.00 -0.12 0.00 4 1 0.00 -0.04 0.00 0.02 0.00 0.01 0.00 0.64 0.00 5 1 0.00 -0.04 0.00 -0.02 0.00 0.00 0.00 0.70 0.00 6 6 0.03 0.04 -0.09 0.00 0.07 0.00 0.00 0.01 0.00 7 1 0.00 -0.22 0.16 -0.07 -0.20 0.11 -0.02 -0.05 0.00 8 1 -0.07 -0.14 0.10 -0.02 -0.24 0.17 0.03 -0.02 -0.01 9 6 -0.03 0.04 0.09 0.00 -0.07 0.00 0.00 0.01 0.00 10 1 0.00 -0.22 -0.16 -0.07 0.20 0.11 0.02 -0.05 0.00 11 1 0.07 -0.14 -0.10 -0.02 0.24 0.17 -0.03 -0.02 0.01 12 6 0.00 0.00 0.00 0.06 0.20 -0.01 -0.04 -0.03 0.03 13 1 0.01 0.00 0.01 -0.37 -0.15 0.16 0.10 0.14 -0.05 14 6 0.00 0.00 0.00 0.06 -0.20 -0.01 0.04 -0.03 -0.03 15 1 -0.01 0.00 -0.01 -0.37 0.15 0.16 -0.10 0.14 0.05 16 6 0.04 -0.04 -0.09 0.03 0.05 -0.09 0.00 0.00 0.00 17 1 -0.21 -0.05 0.30 -0.07 0.03 0.31 -0.01 0.00 0.00 18 6 -0.04 -0.04 0.09 0.03 -0.05 -0.09 0.00 0.00 0.00 19 1 0.21 -0.05 -0.30 -0.07 -0.03 0.31 0.01 0.00 0.00 20 6 0.01 0.06 0.00 -0.04 -0.06 0.03 0.00 0.00 0.00 21 1 -0.21 -0.39 0.16 0.03 0.05 0.01 0.00 -0.01 0.01 22 6 -0.01 0.06 0.00 -0.04 0.06 0.03 0.00 0.00 0.00 23 1 0.21 -0.39 -0.16 0.03 -0.05 0.01 0.00 -0.01 -0.01 46 47 48 A A A Frequencies -- 1475.1873 1503.9375 1524.8744 Red. masses -- 1.9646 1.0957 1.1680 Frc consts -- 2.5190 1.4602 1.6001 IR Inten -- 21.4184 1.2716 5.9073 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 2 8 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 3 6 -0.01 0.00 0.01 0.00 0.01 0.00 -0.01 0.00 0.00 4 1 -0.01 0.00 -0.01 0.00 -0.04 0.00 0.01 0.00 -0.08 5 1 0.02 0.00 0.00 0.00 -0.03 0.00 0.08 0.00 -0.02 6 6 -0.01 0.02 0.01 -0.01 0.04 0.03 0.01 -0.04 -0.05 7 1 0.00 -0.07 0.18 -0.23 -0.26 -0.37 0.23 0.25 0.36 8 1 -0.07 -0.02 0.10 0.36 -0.25 -0.21 -0.36 0.25 0.20 9 6 -0.01 -0.02 0.01 0.01 0.04 -0.03 0.01 0.04 -0.05 10 1 0.00 0.07 0.18 0.23 -0.26 0.37 0.23 -0.25 0.36 11 1 -0.07 0.02 0.10 -0.36 -0.25 0.20 -0.36 -0.25 0.20 12 6 -0.02 -0.09 0.00 0.00 0.00 0.00 0.01 0.04 -0.01 13 1 0.13 0.05 -0.07 -0.01 -0.01 0.00 -0.05 -0.02 0.03 14 6 -0.02 0.09 0.00 -0.01 0.00 0.00 0.01 -0.04 -0.01 15 1 0.13 -0.05 -0.07 0.01 -0.01 0.00 -0.05 0.02 0.03 16 6 0.09 0.00 -0.11 -0.01 -0.01 0.00 -0.01 -0.01 0.01 17 1 -0.31 0.00 0.40 0.01 -0.01 -0.02 0.01 -0.01 -0.04 18 6 0.09 0.00 -0.11 0.01 -0.01 0.00 -0.01 0.01 0.01 19 1 -0.31 0.00 0.40 -0.01 -0.01 0.02 0.01 0.01 -0.04 20 6 -0.02 0.12 0.03 0.02 0.01 -0.01 0.01 0.02 -0.01 21 1 -0.20 -0.24 0.18 -0.01 -0.06 0.01 -0.01 -0.01 0.01 22 6 -0.02 -0.12 0.03 -0.02 0.01 0.01 0.01 -0.02 -0.01 23 1 -0.20 0.24 0.18 0.01 -0.06 -0.01 -0.01 0.01 0.01 49 50 51 A A A Frequencies -- 1554.6166 1568.2894 1595.4080 Red. masses -- 4.1237 1.0961 3.7639 Frc consts -- 5.8720 1.5884 5.6446 IR Inten -- 9.2324 6.3249 1.9261 Atom AN X Y Z X Y Z X Y Z 1 8 -0.01 -0.02 0.00 -0.01 0.01 0.01 0.00 0.00 0.00 2 8 -0.01 0.02 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 3 6 0.01 0.00 -0.01 -0.06 0.00 0.06 0.00 0.00 0.00 4 1 0.01 0.00 0.00 0.09 0.00 -0.68 0.00 0.00 0.00 5 1 0.01 0.00 -0.01 0.70 0.00 -0.12 0.00 0.00 0.00 6 6 0.00 -0.03 0.02 0.00 0.01 0.00 -0.02 0.00 0.03 7 1 -0.08 0.00 -0.30 -0.03 -0.04 -0.03 0.04 0.01 0.21 8 1 0.20 -0.02 -0.18 0.04 -0.03 -0.03 -0.10 0.06 0.08 9 6 0.00 0.03 0.02 0.00 -0.01 0.00 0.02 0.00 -0.03 10 1 -0.08 0.00 -0.30 -0.03 0.04 -0.03 -0.04 0.01 -0.21 11 1 0.20 0.02 -0.18 0.04 0.03 -0.03 0.10 0.06 -0.08 12 6 0.01 0.17 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 13 1 -0.13 -0.07 0.18 0.00 0.00 -0.01 0.02 0.00 0.01 14 6 0.01 -0.17 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 15 1 -0.13 0.07 0.18 0.00 0.00 -0.01 -0.02 0.00 -0.01 16 6 -0.07 -0.10 0.07 0.00 0.00 0.00 -0.15 -0.09 0.17 17 1 -0.07 -0.11 0.01 0.00 0.00 0.00 0.14 -0.11 -0.25 18 6 -0.07 0.10 0.07 0.00 0.00 0.00 0.15 -0.09 -0.17 19 1 -0.07 0.11 0.01 0.00 0.00 0.00 -0.14 -0.11 0.25 20 6 0.09 0.28 -0.07 0.00 0.00 0.00 0.16 0.12 -0.16 21 1 -0.19 -0.26 0.12 0.00 0.01 0.00 -0.09 -0.45 0.04 22 6 0.09 -0.28 -0.07 0.00 0.00 0.00 -0.16 0.12 0.16 23 1 -0.19 0.26 0.12 0.00 -0.01 0.00 0.09 -0.45 -0.04 52 53 54 A A A Frequencies -- 3005.1856 3017.0516 3035.0133 Red. masses -- 1.0556 1.0724 1.0685 Frc consts -- 5.6168 5.7512 5.7991 IR Inten -- 111.2962 20.9018 71.3411 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.03 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 4 1 -0.52 0.00 -0.11 0.00 0.00 0.00 0.02 0.00 0.00 5 1 0.19 0.00 0.82 0.00 0.00 0.00 0.01 0.00 0.05 6 6 0.00 0.00 0.00 -0.03 -0.02 -0.04 -0.02 -0.03 -0.04 7 1 0.03 -0.01 -0.01 -0.14 0.05 0.03 -0.21 0.08 0.05 8 1 -0.01 0.00 -0.01 0.46 0.22 0.47 0.44 0.21 0.45 9 6 0.00 0.00 0.00 0.03 -0.02 0.04 -0.02 0.03 -0.04 10 1 0.03 0.01 -0.01 0.14 0.05 -0.03 -0.21 -0.08 0.05 11 1 -0.01 0.00 -0.01 -0.46 0.22 -0.47 0.44 -0.21 0.45 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3047.2641 3067.3426 3085.2010 Red. masses -- 1.1146 1.0917 1.0948 Frc consts -- 6.0978 6.0514 6.1400 IR Inten -- 78.4227 6.6728 35.0907 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.08 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.01 4 1 0.83 0.00 0.15 0.00 0.00 0.00 -0.03 0.00 -0.01 5 1 0.09 0.00 0.51 0.00 0.00 0.00 -0.01 0.00 -0.06 6 6 0.00 0.00 0.00 -0.06 0.02 0.01 -0.06 0.01 0.00 7 1 0.04 -0.02 -0.01 0.62 -0.24 -0.18 0.60 -0.24 -0.18 8 1 -0.01 -0.01 -0.01 0.08 0.05 0.10 0.14 0.08 0.16 9 6 0.00 0.00 0.00 0.06 0.02 -0.01 -0.06 -0.01 0.00 10 1 0.04 0.02 -0.01 -0.62 -0.24 0.18 0.60 0.24 -0.18 11 1 -0.01 0.01 -0.01 -0.08 0.05 -0.10 0.14 -0.08 0.16 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.03 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.03 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3152.0596 3157.4423 3170.3766 Red. masses -- 1.0841 1.0874 1.0924 Frc consts -- 6.3460 6.3874 6.4690 IR Inten -- 5.3628 4.7018 44.0691 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.02 0.01 0.01 0.03 -0.01 -0.01 0.01 0.00 -0.01 8 1 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.00 -0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.02 0.01 -0.01 0.03 0.01 -0.01 -0.01 0.00 0.01 11 1 0.00 0.00 0.00 -0.01 0.00 -0.01 0.01 0.00 0.01 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.01 -0.04 0.00 -0.01 -0.05 0.00 0.01 0.04 0.00 17 1 0.05 0.51 0.05 0.07 0.63 0.06 -0.05 -0.47 -0.04 18 6 0.01 -0.04 0.00 -0.01 0.05 0.00 -0.01 0.04 0.00 19 1 -0.05 0.51 -0.05 0.07 -0.63 0.06 0.05 -0.47 0.04 20 6 -0.02 0.02 0.03 -0.01 0.01 0.02 -0.02 0.02 0.03 21 1 0.24 -0.24 -0.34 0.15 -0.15 -0.21 0.26 -0.25 -0.37 22 6 0.02 0.02 -0.03 -0.01 -0.01 0.02 0.02 0.02 -0.03 23 1 -0.24 -0.24 0.34 0.15 0.15 -0.21 -0.26 -0.25 0.37 61 62 63 A A A Frequencies -- 3184.5205 3285.1717 3302.1334 Red. masses -- 1.0977 1.0898 1.1014 Frc consts -- 6.5585 6.9295 7.0759 IR Inten -- 28.1409 0.0114 1.4045 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.02 -0.04 -0.05 0.02 -0.04 -0.05 13 1 0.00 0.00 0.00 -0.18 0.43 0.53 -0.18 0.43 0.53 14 6 0.00 0.00 0.00 -0.02 -0.04 0.05 0.02 0.04 -0.05 15 1 0.00 0.00 0.00 0.18 0.43 -0.53 -0.18 -0.43 0.53 16 6 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.03 0.29 0.02 0.00 0.00 0.00 0.00 0.00 0.00 18 6 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.03 -0.29 0.02 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.32 0.32 0.45 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.32 -0.32 0.45 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 8 and mass 15.99491 Atom 2 has atomic number 8 and mass 15.99491 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 944.070781778.193101898.82828 X 0.99987 0.00000 -0.01618 Y 0.00000 1.00000 -0.00001 Z 0.01618 0.00001 0.99987 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09175 0.04871 0.04561 Rotational constants (GHZ): 1.91166 1.01493 0.95045 1 imaginary frequencies ignored. Zero-point vibrational energy 507730.8 (Joules/Mol) 121.35058 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 143.28 178.17 195.41 251.59 292.37 (Kelvin) 352.60 402.07 533.23 730.97 776.19 853.88 856.28 1018.23 1072.37 1121.10 1168.14 1197.42 1204.59 1225.51 1258.55 1326.39 1361.65 1381.19 1384.00 1446.45 1454.41 1466.91 1506.38 1536.47 1571.92 1593.44 1657.62 1695.68 1696.43 1728.99 1729.34 1767.22 1855.29 1874.55 1886.25 1958.05 2006.74 2083.15 2095.85 2122.46 2163.83 2193.95 2236.74 2256.42 2295.43 4323.79 4340.86 4366.70 4384.33 4413.22 4438.91 4535.11 4542.85 4561.46 4581.81 4726.62 4751.03 Zero-point correction= 0.193384 (Hartree/Particle) Thermal correction to Energy= 0.202702 Thermal correction to Enthalpy= 0.203646 Thermal correction to Gibbs Free Energy= 0.158982 Sum of electronic and zero-point Energies= -500.313181 Sum of electronic and thermal Energies= -500.303863 Sum of electronic and thermal Enthalpies= -500.302919 Sum of electronic and thermal Free Energies= -500.347583 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.197 36.700 94.004 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.545 Vibrational 125.420 30.738 23.490 Vibration 1 0.604 1.949 3.462 Vibration 2 0.610 1.929 3.040 Vibration 3 0.614 1.918 2.862 Vibration 4 0.627 1.873 2.383 Vibration 5 0.639 1.835 2.104 Vibration 6 0.660 1.771 1.766 Vibration 7 0.680 1.712 1.537 Vibration 8 0.743 1.533 1.077 Vibration 9 0.863 1.232 0.638 Vibration 10 0.895 1.163 0.566 Vibration 11 0.951 1.046 0.461 Vibration 12 0.953 1.042 0.458 Q Log10(Q) Ln(Q) Total Bot 0.747243D-73 -73.126538 -168.380076 Total V=0 0.666726D+16 15.823947 36.435985 Vib (Bot) 0.158599D-86 -86.799698 -199.863691 Vib (Bot) 1 0.206104D+01 0.314086 0.723210 Vib (Bot) 2 0.164877D+01 0.217159 0.500027 Vib (Bot) 3 0.149877D+01 0.175736 0.404648 Vib (Bot) 4 0.115063D+01 0.060934 0.140307 Vib (Bot) 5 0.980012D+00 -0.008769 -0.020191 Vib (Bot) 6 0.798238D+00 -0.097868 -0.225349 Vib (Bot) 7 0.688184D+00 -0.162295 -0.373698 Vib (Bot) 8 0.491034D+00 -0.308888 -0.711241 Vib (Bot) 9 0.321182D+00 -0.493248 -1.135746 Vib (Bot) 10 0.293827D+00 -0.531908 -1.224763 Vib (Bot) 11 0.253287D+00 -0.596388 -1.373233 Vib (Bot) 12 0.252148D+00 -0.598345 -1.377741 Vib (V=0) 0.141510D+03 2.150787 4.952370 Vib (V=0) 1 0.262082D+01 0.418437 0.963488 Vib (V=0) 2 0.222291D+01 0.346922 0.798818 Vib (V=0) 3 0.207998D+01 0.318058 0.732356 Vib (V=0) 4 0.175457D+01 0.244170 0.562223 Vib (V=0) 5 0.160019D+01 0.204172 0.470124 Vib (V=0) 6 0.144190D+01 0.158936 0.365965 Vib (V=0) 7 0.135065D+01 0.130541 0.300583 Vib (V=0) 8 0.120080D+01 0.079469 0.182984 Vib (V=0) 9 0.109427D+01 0.039125 0.090088 Vib (V=0) 10 0.107994D+01 0.033401 0.076909 Vib (V=0) 11 0.106049D+01 0.025508 0.058735 Vib (V=0) 12 0.105998D+01 0.025298 0.058251 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.639118D+06 5.805581 13.367844 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000022054 -0.000001220 0.000014299 2 8 -0.000021677 0.000000966 0.000014034 3 6 -0.000018692 -0.000000004 -0.000034572 4 1 0.000000770 -0.000000101 -0.000005398 5 1 0.000016554 -0.000000004 -0.000022942 6 6 0.000011941 -0.000003166 0.000010282 7 1 -0.000001896 0.000002840 0.000005728 8 1 0.000002422 0.000001690 -0.000002259 9 6 0.000012124 0.000003096 0.000009995 10 1 -0.000001940 -0.000003140 0.000006347 11 1 0.000002625 -0.000001626 -0.000002362 12 6 -0.000021910 0.000012827 0.000000938 13 1 0.000004679 0.000003829 -0.000002464 14 6 -0.000021900 -0.000012485 0.000000954 15 1 0.000004475 -0.000003969 -0.000002390 16 6 0.000025784 -0.000006997 -0.000000344 17 1 0.000001246 -0.000000741 0.000003973 18 6 0.000026694 0.000007609 -0.000000535 19 1 0.000001373 0.000000551 0.000004026 20 6 0.000000738 -0.000012850 0.000002517 21 1 -0.000000985 0.000000266 -0.000001326 22 6 0.000000593 0.000012960 0.000002769 23 1 -0.000000963 -0.000000332 -0.000001271 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034572 RMS 0.000010507 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000031291 RMS 0.000005884 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 --- -0.03201 0.00087 0.00113 0.00179 0.00433 Eigenvalues --- 0.00517 0.01271 0.01370 0.01440 0.01592 Eigenvalues --- 0.01683 0.01854 0.02075 0.02140 0.02219 Eigenvalues --- 0.02551 0.02656 0.03057 0.03247 0.03609 Eigenvalues --- 0.03929 0.04118 0.04559 0.04610 0.04893 Eigenvalues --- 0.05119 0.05192 0.05674 0.05846 0.06330 Eigenvalues --- 0.06774 0.07099 0.08788 0.09229 0.11151 Eigenvalues --- 0.11733 0.12330 0.12571 0.15393 0.16270 Eigenvalues --- 0.18241 0.18666 0.23209 0.24162 0.26766 Eigenvalues --- 0.27519 0.29609 0.29932 0.30744 0.32053 Eigenvalues --- 0.32434 0.32848 0.34467 0.35258 0.35280 Eigenvalues --- 0.35451 0.35520 0.36476 0.38068 0.38245 Eigenvalues --- 0.41096 0.41564 0.43798 Eigenvectors required to have negative eigenvalues: R20 R18 D57 D59 D11 1 0.56516 0.56513 -0.16938 0.16938 0.14473 D4 D63 D61 R17 D89 1 -0.14472 -0.11797 0.11797 -0.11505 -0.11068 Angle between quadratic step and forces= 71.04 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00038596 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69260 -0.00002 0.00000 -0.00005 -0.00005 2.69256 R2 2.63215 0.00001 0.00000 0.00001 0.00001 2.63216 R3 2.69260 -0.00002 0.00000 -0.00004 -0.00004 2.69256 R4 2.63215 0.00001 0.00000 0.00000 0.00000 2.63216 R5 2.07525 0.00000 0.00000 -0.00001 -0.00001 2.07524 R6 2.07689 0.00000 0.00000 -0.00005 -0.00005 2.07684 R7 4.42839 0.00001 0.00000 0.00226 0.00226 4.43065 R8 4.42832 0.00001 0.00000 0.00233 0.00233 4.43065 R9 2.06892 0.00001 0.00000 0.00003 0.00003 2.06895 R10 2.07483 0.00000 0.00000 0.00000 0.00000 2.07483 R11 2.94363 0.00000 0.00000 -0.00001 -0.00001 2.94362 R12 2.86265 0.00000 0.00000 0.00004 0.00004 2.86269 R13 2.06892 0.00001 0.00000 0.00003 0.00003 2.06895 R14 2.07483 0.00000 0.00000 0.00000 0.00000 2.07483 R15 2.86265 0.00000 0.00000 0.00005 0.00005 2.86269 R16 2.03488 0.00000 0.00000 0.00001 0.00001 2.03489 R17 2.62600 0.00000 0.00000 0.00013 0.00013 2.62613 R18 4.36889 0.00003 0.00000 -0.00036 -0.00036 4.36853 R19 2.03488 0.00000 0.00000 0.00001 0.00001 2.03489 R20 4.36875 0.00003 0.00000 -0.00023 -0.00023 4.36852 R21 2.05678 0.00000 0.00000 0.00000 0.00000 2.05678 R22 2.62084 0.00000 0.00000 0.00008 0.00008 2.62092 R23 2.05678 0.00000 0.00000 0.00000 0.00000 2.05678 R24 2.62084 0.00000 0.00000 0.00008 0.00008 2.62092 R25 2.05509 0.00000 0.00000 0.00000 0.00000 2.05509 R26 2.65867 0.00001 0.00000 -0.00004 -0.00004 2.65862 R27 2.05509 0.00000 0.00000 0.00000 0.00000 2.05509 A1 1.86599 -0.00001 0.00000 -0.00003 -0.00003 1.86596 A2 1.86599 -0.00001 0.00000 -0.00003 -0.00003 1.86596 A3 1.87358 0.00002 0.00000 0.00005 0.00005 1.87364 A4 1.91688 0.00000 0.00000 0.00003 0.00003 1.91690 A5 1.91824 -0.00001 0.00000 -0.00012 -0.00012 1.91812 A6 1.91688 0.00000 0.00000 0.00002 0.00002 1.91690 A7 1.91824 -0.00001 0.00000 -0.00012 -0.00012 1.91812 A8 1.91953 0.00001 0.00000 0.00013 0.00013 1.91966 A9 1.82223 0.00002 0.00000 0.00043 0.00043 1.82266 A10 1.82220 0.00002 0.00000 0.00046 0.00046 1.82266 A11 1.05903 0.00000 0.00000 -0.00062 -0.00062 1.05840 A12 1.84454 0.00000 0.00000 0.00001 0.00001 1.84455 A13 1.94955 0.00000 0.00000 -0.00002 -0.00002 1.94953 A14 1.91045 0.00000 0.00000 0.00004 0.00004 1.91049 A15 1.90770 0.00000 0.00000 0.00002 0.00002 1.90772 A16 1.87877 0.00000 0.00000 -0.00003 -0.00003 1.87875 A17 1.96742 0.00000 0.00000 -0.00002 -0.00002 1.96740 A18 2.15498 0.00000 0.00000 -0.00005 -0.00005 2.15492 A19 1.94955 0.00000 0.00000 -0.00002 -0.00002 1.94953 A20 1.90770 0.00000 0.00000 0.00002 0.00002 1.90772 A21 1.96742 0.00000 0.00000 -0.00002 -0.00002 1.96740 A22 1.84454 0.00000 0.00000 0.00001 0.00001 1.84455 A23 1.91044 0.00000 0.00000 0.00005 0.00005 1.91049 A24 1.87879 0.00000 0.00000 -0.00004 -0.00004 1.87875 A25 2.15502 0.00000 0.00000 -0.00009 -0.00009 2.15492 A26 1.99801 0.00000 0.00000 -0.00004 -0.00004 1.99797 A27 1.90216 0.00000 0.00000 -0.00003 -0.00003 1.90214 A28 1.86337 0.00001 0.00000 0.00055 0.00055 1.86393 A29 2.21634 0.00000 0.00000 -0.00023 -0.00023 2.21611 A30 1.54414 0.00000 0.00000 -0.00002 -0.00002 1.54412 A31 1.86447 0.00000 0.00000 0.00001 0.00001 1.86447 A32 1.90216 0.00000 0.00000 -0.00002 -0.00002 1.90214 A33 1.99801 0.00000 0.00000 -0.00004 -0.00004 1.99797 A34 1.86337 0.00001 0.00000 0.00056 0.00056 1.86392 A35 2.21632 0.00000 0.00000 -0.00022 -0.00022 2.21611 A36 1.86449 0.00000 0.00000 -0.00001 -0.00001 1.86448 A37 1.54416 0.00000 0.00000 -0.00004 -0.00004 1.54412 A38 1.63541 0.00000 0.00000 0.00034 0.00034 1.63575 A39 2.01697 0.00000 0.00000 -0.00005 -0.00005 2.01692 A40 2.09815 0.00000 0.00000 -0.00008 -0.00008 2.09806 A41 1.73971 0.00000 0.00000 0.00006 0.00006 1.73978 A42 1.72892 0.00000 0.00000 -0.00009 -0.00009 1.72883 A43 2.08016 0.00000 0.00000 -0.00001 -0.00001 2.08015 A44 1.63546 0.00000 0.00000 0.00029 0.00029 1.63575 A45 2.01697 0.00000 0.00000 -0.00004 -0.00004 2.01692 A46 2.09813 0.00000 0.00000 -0.00007 -0.00007 2.09806 A47 1.73969 0.00000 0.00000 0.00008 0.00008 1.73977 A48 1.72894 0.00000 0.00000 -0.00011 -0.00011 1.72883 A49 2.08015 0.00000 0.00000 0.00000 0.00000 2.08015 A50 2.09918 0.00000 0.00000 0.00001 0.00001 2.09919 A51 2.06726 0.00000 0.00000 -0.00003 -0.00003 2.06723 A52 2.09120 0.00000 0.00000 0.00001 0.00001 2.09121 A53 2.06725 0.00000 0.00000 -0.00002 -0.00002 2.06723 A54 2.09918 0.00000 0.00000 0.00000 0.00000 2.09919 A55 2.09120 0.00000 0.00000 0.00001 0.00001 2.09121 D1 0.15767 0.00000 0.00000 0.00029 0.00029 0.15796 D2 2.24105 0.00000 0.00000 0.00036 0.00036 2.24141 D3 -1.92811 0.00001 0.00000 0.00047 0.00047 -1.92764 D4 -2.69623 0.00001 0.00000 0.00034 0.00034 -2.69589 D5 -0.09852 0.00000 0.00000 -0.00018 -0.00018 -0.09870 D6 1.90941 0.00001 0.00000 0.00010 0.00010 1.90951 D7 -0.15768 0.00000 0.00000 -0.00028 -0.00028 -0.15796 D8 -2.24105 0.00000 0.00000 -0.00035 -0.00035 -2.24141 D9 1.92810 -0.00001 0.00000 -0.00046 -0.00046 1.92764 D10 0.09854 0.00000 0.00000 0.00016 0.00016 0.09870 D11 2.69620 -0.00001 0.00000 -0.00031 -0.00031 2.69589 D12 -1.90941 -0.00001 0.00000 -0.00010 -0.00010 -1.90951 D13 1.57777 0.00000 0.00000 -0.00029 -0.00029 1.57748 D14 0.48053 0.00000 0.00000 0.00022 0.00022 0.48075 D15 -0.48053 0.00000 0.00000 -0.00022 -0.00022 -0.48075 D16 -1.57777 0.00000 0.00000 0.00030 0.00030 -1.57748 D17 -2.59298 0.00000 0.00000 -0.00025 -0.00025 -2.59323 D18 2.59297 0.00000 0.00000 0.00026 0.00026 2.59323 D19 -1.27197 0.00000 0.00000 0.00090 0.00090 -1.27107 D20 0.44970 0.00000 0.00000 0.00110 0.00110 0.45080 D21 1.27206 0.00000 0.00000 -0.00099 -0.00099 1.27107 D22 -0.44966 0.00000 0.00000 -0.00114 -0.00114 -0.45080 D23 -2.48860 -0.00001 0.00000 -0.00107 -0.00107 -2.48967 D24 -0.41568 0.00000 0.00000 -0.00105 -0.00105 -0.41673 D25 1.77580 -0.00001 0.00000 -0.00106 -0.00106 1.77474 D26 0.00007 0.00000 0.00000 -0.00007 -0.00007 0.00000 D27 -2.03489 0.00000 0.00000 -0.00008 -0.00008 -2.03497 D28 2.15974 -0.00001 0.00000 -0.00004 -0.00004 2.15971 D29 2.03504 0.00000 0.00000 -0.00006 -0.00006 2.03498 D30 0.00007 0.00000 0.00000 -0.00007 -0.00007 0.00000 D31 -2.08848 0.00000 0.00000 -0.00003 -0.00003 -2.08850 D32 -2.15961 0.00000 0.00000 -0.00009 -0.00009 -2.15970 D33 2.08861 0.00000 0.00000 -0.00011 -0.00011 2.08851 D34 0.00006 0.00000 0.00000 -0.00006 -0.00006 0.00000 D35 -0.95902 0.00000 0.00000 -0.00011 -0.00011 -0.95912 D36 0.83124 0.00000 0.00000 0.00013 0.00013 0.83136 D37 -2.75197 0.00000 0.00000 -0.00014 -0.00014 -2.75212 D38 -2.95586 0.00000 0.00000 -0.00013 -0.00013 -2.95598 D39 -1.16560 0.00000 0.00000 0.00011 0.00011 -1.16550 D40 1.53437 0.00000 0.00000 -0.00016 -0.00016 1.53421 D41 1.22214 0.00000 0.00000 -0.00012 -0.00012 1.22203 D42 3.01240 0.00000 0.00000 0.00012 0.00012 3.01251 D43 -0.57081 0.00000 0.00000 -0.00016 -0.00016 -0.57097 D44 0.41558 0.00000 0.00000 0.00114 0.00114 0.41673 D45 2.48850 0.00001 0.00000 0.00116 0.00116 2.48966 D46 -1.77589 0.00001 0.00000 0.00115 0.00115 -1.77475 D47 -1.22219 0.00000 0.00000 0.00016 0.00016 -1.22203 D48 -3.01244 0.00000 0.00000 -0.00007 -0.00007 -3.01251 D49 0.57071 0.00000 0.00000 0.00025 0.00025 0.57097 D50 0.95896 0.00000 0.00000 0.00016 0.00016 0.95912 D51 -0.83129 0.00000 0.00000 -0.00008 -0.00008 -0.83136 D52 2.75187 0.00000 0.00000 0.00025 0.00025 2.75211 D53 2.95580 0.00000 0.00000 0.00018 0.00018 2.95598 D54 1.16555 0.00000 0.00000 -0.00006 -0.00006 1.16550 D55 -1.53448 0.00000 0.00000 0.00027 0.00027 -1.53421 D56 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D57 -2.51100 0.00000 0.00000 0.00047 0.00047 -2.51052 D58 2.00721 0.00001 0.00000 0.00064 0.00064 2.00786 D59 2.51103 0.00000 0.00000 -0.00050 -0.00050 2.51053 D60 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D61 -1.76494 0.00001 0.00000 0.00013 0.00013 -1.76480 D62 -2.00723 -0.00001 0.00000 -0.00063 -0.00063 -2.00786 D63 1.76497 -0.00001 0.00000 -0.00016 -0.00016 1.76480 D64 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D65 -0.90022 0.00000 0.00000 -0.00035 -0.00035 -0.90057 D66 1.13700 0.00000 0.00000 -0.00031 -0.00031 1.13669 D67 -3.01902 0.00000 0.00000 -0.00032 -0.00032 -3.01935 D68 -2.90981 0.00000 0.00000 -0.00036 -0.00036 -2.91017 D69 -0.87259 0.00000 0.00000 -0.00032 -0.00032 -0.87291 D70 1.25457 0.00000 0.00000 -0.00033 -0.00033 1.25424 D71 1.13294 0.00000 0.00000 -0.00011 -0.00011 1.13283 D72 -3.11302 0.00000 0.00000 -0.00007 -0.00007 -3.11309 D73 -0.98586 0.00000 0.00000 -0.00008 -0.00008 -0.98594 D74 0.90025 0.00000 0.00000 0.00032 0.00032 0.90057 D75 -1.13698 0.00000 0.00000 0.00029 0.00029 -1.13669 D76 3.01904 0.00000 0.00000 0.00030 0.00030 3.01935 D77 -1.13292 0.00000 0.00000 0.00008 0.00008 -1.13283 D78 3.11304 0.00000 0.00000 0.00005 0.00005 3.11309 D79 0.98588 0.00000 0.00000 0.00006 0.00006 0.98594 D80 2.90984 0.00000 0.00000 0.00033 0.00033 2.91017 D81 0.87261 0.00000 0.00000 0.00030 0.00030 0.87291 D82 -1.25455 0.00000 0.00000 0.00031 0.00031 -1.25424 D83 2.78035 0.00000 0.00000 -0.00019 -0.00019 2.78016 D84 -0.60254 0.00000 0.00000 -0.00023 -0.00023 -0.60278 D85 -1.76270 0.00000 0.00000 0.00013 0.00013 -1.76256 D86 1.13759 0.00000 0.00000 0.00009 0.00009 1.13768 D87 0.09611 0.00000 0.00000 0.00015 0.00015 0.09626 D88 2.99640 0.00000 0.00000 0.00011 0.00011 2.99651 D89 0.60258 0.00000 0.00000 0.00020 0.00020 0.60278 D90 -2.78033 0.00000 0.00000 0.00017 0.00017 -2.78016 D91 -1.13762 0.00000 0.00000 -0.00006 -0.00006 -1.13768 D92 1.76266 0.00000 0.00000 -0.00009 -0.00009 1.76256 D93 -2.99642 0.00000 0.00000 -0.00009 -0.00009 -2.99651 D94 -0.09614 0.00000 0.00000 -0.00012 -0.00012 -0.09627 D95 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D96 -2.90142 0.00000 0.00000 0.00003 0.00003 -2.90138 D97 2.90142 0.00000 0.00000 -0.00004 -0.00004 2.90138 D98 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001624 0.001800 YES RMS Displacement 0.000386 0.001200 YES Predicted change in Energy=-6.913743D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.4249 -DE/DX = 0.0 ! ! R2 R(1,12) 1.3929 -DE/DX = 0.0 ! ! R3 R(2,3) 1.4249 -DE/DX = 0.0 ! ! R4 R(2,14) 1.3929 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0982 -DE/DX = 0.0 ! ! R6 R(3,5) 1.099 -DE/DX = 0.0 ! ! R7 R(5,7) 2.3434 -DE/DX = 0.0 ! ! R8 R(5,10) 2.3434 -DE/DX = 0.0 ! ! R9 R(6,7) 1.0948 -DE/DX = 0.0 ! ! R10 R(6,8) 1.098 -DE/DX = 0.0 ! ! R11 R(6,9) 1.5577 -DE/DX = 0.0 ! ! R12 R(6,18) 1.5148 -DE/DX = 0.0 ! ! R13 R(9,10) 1.0948 -DE/DX = 0.0 ! ! R14 R(9,11) 1.098 -DE/DX = 0.0 ! ! R15 R(9,16) 1.5148 -DE/DX = 0.0 ! ! R16 R(12,13) 1.0768 -DE/DX = 0.0 ! ! R17 R(12,14) 1.3896 -DE/DX = 0.0 ! ! R18 R(12,16) 2.3119 -DE/DX = 0.0 ! ! R19 R(14,15) 1.0768 -DE/DX = 0.0 ! ! R20 R(14,18) 2.3118 -DE/DX = 0.0 ! ! R21 R(16,17) 1.0884 -DE/DX = 0.0 ! ! R22 R(16,20) 1.3869 -DE/DX = 0.0 ! ! R23 R(18,19) 1.0884 -DE/DX = 0.0 ! ! R24 R(18,22) 1.3869 -DE/DX = 0.0 ! ! R25 R(20,21) 1.0875 -DE/DX = 0.0 ! ! R26 R(20,22) 1.4069 -DE/DX = 0.0 ! ! R27 R(22,23) 1.0875 -DE/DX = 0.0 ! ! A1 A(3,1,12) 106.9135 -DE/DX = 0.0 ! ! A2 A(3,2,14) 106.9135 -DE/DX = 0.0 ! ! A3 A(1,3,2) 107.3484 -DE/DX = 0.0 ! ! A4 A(1,3,4) 109.8289 -DE/DX = 0.0 ! ! A5 A(1,3,5) 109.9069 -DE/DX = 0.0 ! ! A6 A(2,3,4) 109.829 -DE/DX = 0.0 ! ! A7 A(2,3,5) 109.9071 -DE/DX = 0.0 ! ! A8 A(4,3,5) 109.9808 -DE/DX = 0.0 ! ! A9 A(3,5,7) 104.4061 -DE/DX = 0.0 ! ! A10 A(3,5,10) 104.4044 -DE/DX = 0.0 ! ! A11 A(7,5,10) 60.6778 -DE/DX = 0.0 ! ! A12 A(7,6,8) 105.6842 -DE/DX = 0.0 ! ! A13 A(7,6,9) 111.7009 -DE/DX = 0.0 ! ! A14 A(7,6,18) 109.4609 -DE/DX = 0.0 ! ! A15 A(8,6,9) 109.3033 -DE/DX = 0.0 ! ! A16 A(8,6,18) 107.6458 -DE/DX = 0.0 ! ! A17 A(9,6,18) 112.7251 -DE/DX = 0.0 ! ! A18 A(5,7,6) 123.471 -DE/DX = 0.0 ! ! A19 A(6,9,10) 111.701 -DE/DX = 0.0 ! ! A20 A(6,9,11) 109.3034 -DE/DX = 0.0 ! ! A21 A(6,9,16) 112.725 -DE/DX = 0.0 ! ! A22 A(10,9,11) 105.6841 -DE/DX = 0.0 ! ! A23 A(10,9,16) 109.4604 -DE/DX = 0.0 ! ! A24 A(11,9,16) 107.6465 -DE/DX = 0.0 ! ! A25 A(5,10,9) 123.4733 -DE/DX = 0.0 ! ! A26 A(1,12,13) 114.4777 -DE/DX = 0.0 ! ! A27 A(1,12,14) 108.9859 -DE/DX = 0.0 ! ! A28 A(1,12,16) 106.7633 -DE/DX = 0.0 ! ! A29 A(13,12,14) 126.9869 -DE/DX = 0.0 ! ! A30 A(13,12,16) 88.4727 -DE/DX = 0.0 ! ! A31 A(14,12,16) 106.8261 -DE/DX = 0.0 ! ! A32 A(2,14,12) 108.9856 -DE/DX = 0.0 ! ! A33 A(2,14,15) 114.4773 -DE/DX = 0.0 ! ! A34 A(2,14,18) 106.7631 -DE/DX = 0.0 ! ! A35 A(12,14,15) 126.986 -DE/DX = 0.0 ! ! A36 A(12,14,18) 106.8274 -DE/DX = 0.0 ! ! A37 A(15,14,18) 88.474 -DE/DX = 0.0 ! ! A38 A(9,16,12) 93.7023 -DE/DX = 0.0 ! ! A39 A(9,16,17) 115.5639 -DE/DX = 0.0 ! ! A40 A(9,16,20) 120.2149 -DE/DX = 0.0 ! ! A41 A(12,16,17) 99.6782 -DE/DX = 0.0 ! ! A42 A(12,16,20) 99.0598 -DE/DX = 0.0 ! ! A43 A(17,16,20) 119.1842 -DE/DX = 0.0 ! ! A44 A(6,18,14) 93.7051 -DE/DX = 0.0 ! ! A45 A(6,18,19) 115.5637 -DE/DX = 0.0 ! ! A46 A(6,18,22) 120.2138 -DE/DX = 0.0 ! ! A47 A(14,18,19) 99.677 -DE/DX = 0.0 ! ! A48 A(14,18,22) 99.0611 -DE/DX = 0.0 ! ! A49 A(19,18,22) 119.1841 -DE/DX = 0.0 ! ! A50 A(16,20,21) 120.2741 -DE/DX = 0.0 ! ! A51 A(16,20,22) 118.4453 -DE/DX = 0.0 ! ! A52 A(21,20,22) 119.8168 -DE/DX = 0.0 ! ! A53 A(18,22,20) 118.4448 -DE/DX = 0.0 ! ! A54 A(18,22,23) 120.2744 -DE/DX = 0.0 ! ! A55 A(20,22,23) 119.8169 -DE/DX = 0.0 ! ! D1 D(12,1,3,2) 9.0339 -DE/DX = 0.0 ! ! D2 D(12,1,3,4) 128.4024 -DE/DX = 0.0 ! ! D3 D(12,1,3,5) -110.4725 -DE/DX = 0.0 ! ! D4 D(3,1,12,13) -154.4826 -DE/DX = 0.0 ! ! D5 D(3,1,12,14) -5.6447 -DE/DX = 0.0 ! ! D6 D(3,1,12,16) 109.4011 -DE/DX = 0.0 ! ! D7 D(14,2,3,1) -9.0343 -DE/DX = 0.0 ! ! D8 D(14,2,3,4) -128.4028 -DE/DX = 0.0 ! ! D9 D(14,2,3,5) 110.472 -DE/DX = 0.0 ! ! D10 D(3,2,14,12) 5.6457 -DE/DX = 0.0 ! ! D11 D(3,2,14,15) 154.481 -DE/DX = 0.0 ! ! D12 D(3,2,14,18) -109.4014 -DE/DX = 0.0 ! ! D13 D(1,3,5,7) 90.3996 -DE/DX = 0.0 ! ! D14 D(1,3,5,10) 27.5325 -DE/DX = 0.0 ! ! D15 D(2,3,5,7) -27.5326 -DE/DX = 0.0 ! ! D16 D(2,3,5,10) -90.3997 -DE/DX = 0.0 ! ! D17 D(4,3,5,7) -148.5666 -DE/DX = 0.0 ! ! D18 D(4,3,5,10) 148.5663 -DE/DX = 0.0 ! ! D19 D(3,5,7,6) -72.8784 -DE/DX = 0.0 ! ! D20 D(10,5,7,6) 25.766 -DE/DX = 0.0 ! ! D21 D(3,5,10,9) 72.8837 -DE/DX = 0.0 ! ! D22 D(7,5,10,9) -25.7636 -DE/DX = 0.0 ! ! D23 D(8,6,7,5) -142.5864 -DE/DX = 0.0 ! ! D24 D(9,6,7,5) -23.8167 -DE/DX = 0.0 ! ! D25 D(18,6,7,5) 101.7459 -DE/DX = 0.0 ! ! D26 D(7,6,9,10) 0.0042 -DE/DX = 0.0 ! ! D27 D(7,6,9,11) -116.5907 -DE/DX = 0.0 ! ! D28 D(7,6,9,16) 123.7441 -DE/DX = 0.0 ! ! D29 D(8,6,9,10) 116.5991 -DE/DX = 0.0 ! ! D30 D(8,6,9,11) 0.0042 -DE/DX = 0.0 ! ! D31 D(8,6,9,16) -119.6609 -DE/DX = 0.0 ! ! D32 D(18,6,9,10) -123.7365 -DE/DX = 0.0 ! ! D33 D(18,6,9,11) 119.6686 -DE/DX = 0.0 ! ! D34 D(18,6,9,16) 0.0034 -DE/DX = 0.0 ! ! D35 D(7,6,18,14) -54.9476 -DE/DX = 0.0 ! ! D36 D(7,6,18,19) 47.6264 -DE/DX = 0.0 ! ! D37 D(7,6,18,22) -157.6764 -DE/DX = 0.0 ! ! D38 D(8,6,18,14) -169.3582 -DE/DX = 0.0 ! ! D39 D(8,6,18,19) -66.7842 -DE/DX = 0.0 ! ! D40 D(8,6,18,22) 87.913 -DE/DX = 0.0 ! ! D41 D(9,6,18,14) 70.0237 -DE/DX = 0.0 ! ! D42 D(9,6,18,19) 172.5976 -DE/DX = 0.0 ! ! D43 D(9,6,18,22) -32.7052 -DE/DX = 0.0 ! ! D44 D(6,9,10,5) 23.811 -DE/DX = 0.0 ! ! D45 D(11,9,10,5) 142.5807 -DE/DX = 0.0 ! ! D46 D(16,9,10,5) -101.7511 -DE/DX = 0.0 ! ! D47 D(6,9,16,12) -70.0263 -DE/DX = 0.0 ! ! D48 D(6,9,16,17) -172.6002 -DE/DX = 0.0 ! ! D49 D(6,9,16,20) 32.6995 -DE/DX = 0.0 ! ! D50 D(10,9,16,12) 54.9446 -DE/DX = 0.0 ! ! D51 D(10,9,16,17) -47.6294 -DE/DX = 0.0 ! ! D52 D(10,9,16,20) 157.6704 -DE/DX = 0.0 ! ! D53 D(11,9,16,12) 169.3551 -DE/DX = 0.0 ! ! D54 D(11,9,16,17) 66.7812 -DE/DX = 0.0 ! ! D55 D(11,9,16,20) -87.9191 -DE/DX = 0.0 ! ! D56 D(1,12,14,2) -0.0006 -DE/DX = 0.0 ! ! D57 D(1,12,14,15) -143.8696 -DE/DX = 0.0 ! ! D58 D(1,12,14,18) 115.0048 -DE/DX = 0.0 ! ! D59 D(13,12,14,2) 143.8712 -DE/DX = 0.0 ! ! D60 D(13,12,14,15) 0.0022 -DE/DX = 0.0 ! ! D61 D(13,12,14,18) -101.1234 -DE/DX = 0.0 ! ! D62 D(16,12,14,2) -115.0058 -DE/DX = 0.0 ! ! D63 D(16,12,14,15) 101.1252 -DE/DX = 0.0 ! ! D64 D(16,12,14,18) -0.0004 -DE/DX = 0.0 ! ! D65 D(1,12,16,9) -51.5788 -DE/DX = 0.0 ! ! D66 D(1,12,16,17) 65.1455 -DE/DX = 0.0 ! ! D67 D(1,12,16,20) -172.9772 -DE/DX = 0.0 ! ! D68 D(13,12,16,9) -166.72 -DE/DX = 0.0 ! ! D69 D(13,12,16,17) -49.9957 -DE/DX = 0.0 ! ! D70 D(13,12,16,20) 71.8816 -DE/DX = 0.0 ! ! D71 D(14,12,16,9) 64.9126 -DE/DX = 0.0 ! ! D72 D(14,12,16,17) -178.363 -DE/DX = 0.0 ! ! D73 D(14,12,16,20) -56.4858 -DE/DX = 0.0 ! ! D74 D(2,14,18,6) 51.5803 -DE/DX = 0.0 ! ! D75 D(2,14,18,19) -65.1443 -DE/DX = 0.0 ! ! D76 D(2,14,18,22) 172.9785 -DE/DX = 0.0 ! ! D77 D(12,14,18,6) -64.9113 -DE/DX = 0.0 ! ! D78 D(12,14,18,19) 178.3641 -DE/DX = 0.0 ! ! D79 D(12,14,18,22) 56.4869 -DE/DX = 0.0 ! ! D80 D(15,14,18,6) 166.7215 -DE/DX = 0.0 ! ! D81 D(15,14,18,19) 49.9969 -DE/DX = 0.0 ! ! D82 D(15,14,18,22) -71.8803 -DE/DX = 0.0 ! ! D83 D(9,16,20,21) 159.3025 -DE/DX = 0.0 ! ! D84 D(9,16,20,22) -34.5232 -DE/DX = 0.0 ! ! D85 D(12,16,20,21) -100.9953 -DE/DX = 0.0 ! ! D86 D(12,16,20,22) 65.179 -DE/DX = 0.0 ! ! D87 D(17,16,20,21) 5.5067 -DE/DX = 0.0 ! ! D88 D(17,16,20,22) 171.681 -DE/DX = 0.0 ! ! D89 D(6,18,22,20) 34.5253 -DE/DX = 0.0 ! ! D90 D(6,18,22,23) -159.301 -DE/DX = 0.0 ! ! D91 D(14,18,22,20) -65.1808 -DE/DX = 0.0 ! ! D92 D(14,18,22,23) 100.9929 -DE/DX = 0.0 ! ! D93 D(19,18,22,20) -171.6822 -DE/DX = 0.0 ! ! D94 D(19,18,22,23) -5.5085 -DE/DX = 0.0 ! ! D95 D(16,20,22,18) -0.0002 -DE/DX = 0.0 ! ! D96 D(16,20,22,23) -166.2389 -DE/DX = 0.0 ! ! D97 D(21,20,22,18) 166.239 -DE/DX = 0.0 ! ! D98 D(21,20,22,23) 0.0004 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-116|Freq|RB3LYP|6-31G(d,p)|C9H12O2|SMW415|1 2-Mar-2018|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6 -31G(d,p) Freq||Title Card Required||0,1|O,-1.8202326624,-1.1480770056 ,-0.247581708|O,-1.8204954206,1.1478367632,-0.2466590047|C,-2.42826975 09,-0.0004233974,0.3384369869|H,-3.5057580147,-0.0004616477,0.12628339 85|H,-2.259337405,-0.0008423382,1.4244194763|C,0.7260901413,0.77834099 45,1.4388350792|H,-0.2562442678,1.1829504923,1.703313064|H,1.414777362 ,1.1410532051,2.2132057394|C,0.7262613229,-0.7793602968,1.4382061373|H ,-0.2560026517,-1.1844005417,1.7022851335|H,1.4149709583,-1.1425477544 ,2.2123343252|C,-0.7385648192,-0.69450494,-0.9988200318|H,-0.457247340 8,-1.3419878674,-1.8119294097|C,-0.7387158936,0.6951142357,-0.99825639 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BY THOSE WHO NE'ER SUCCEED. TO COMPREHEND NECTAR REQUIRES SOREST NEED. EMILY DICKINSON Job cpu time: 0 days 0 hours 12 minutes 38.0 seconds. File lengths (MBytes): RWF= 137 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 12 19:46:33 2018.