Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5296. 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 24-Jan-2018 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex2\Exo_fromScratch\F_TSTfromIRC_TS_ B3.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity integr al=grid=ultrafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.62823 -0.70043 -0.99624 C 0.62823 0.70043 -0.99624 C -1.09416 1.35482 0.10102 C -2.02345 0.70316 -0.70254 C -2.02345 -0.70316 -0.70254 C -1.09416 -1.35482 0.10102 H 0.368 -1.41657 -1.75233 H -2.61811 1.24827 -1.42864 H -2.61811 -1.24827 -1.42864 H -0.93478 -2.42867 0.00815 H -0.93478 2.42867 0.00815 H 0.368 1.41657 -1.75233 C -0.70314 -0.77048 1.43444 H -1.42183 -1.14225 2.19449 H 0.28825 -1.16035 1.74125 C -0.70314 0.77048 1.43444 H 0.28825 1.16035 1.74125 H -1.42182 1.14225 2.19449 O 1.69733 -1.16503 -0.19875 O 1.69733 1.16503 -0.19875 C 2.36134 0. 0.35909 H 2.21841 0. 1.44731 H 3.40329 0. 0.01214 Add virtual bond connecting atoms C3 and C2 Dist= 4.05D+00. Add virtual bond connecting atoms C6 and C1 Dist= 4.05D+00. Add virtual bond connecting atoms H15 and H22 Dist= 4.29D+00. Add virtual bond connecting atoms H17 and H22 Dist= 4.29D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4009 calculate D2E/DX2 analytically ! ! R2 R(1,6) 2.1445 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0734 calculate D2E/DX2 analytically ! ! R4 R(1,19) 1.4124 calculate D2E/DX2 analytically ! ! R5 R(2,3) 2.1445 calculate D2E/DX2 analytically ! ! R6 R(2,12) 1.0734 calculate D2E/DX2 analytically ! ! R7 R(2,20) 1.4124 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.3907 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.0896 calculate D2E/DX2 analytically ! ! R10 R(3,16) 1.5074 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.4063 calculate D2E/DX2 analytically ! ! R12 R(4,8) 1.0853 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3907 calculate D2E/DX2 analytically ! ! R14 R(5,9) 1.0853 calculate D2E/DX2 analytically ! ! R15 R(6,10) 1.0896 calculate D2E/DX2 analytically ! ! R16 R(6,13) 1.5074 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.1101 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.1086 calculate D2E/DX2 analytically ! ! R19 R(13,16) 1.541 calculate D2E/DX2 analytically ! ! R20 R(15,22) 2.2712 calculate D2E/DX2 analytically ! ! R21 R(16,17) 1.1086 calculate D2E/DX2 analytically ! ! R22 R(16,18) 1.1101 calculate D2E/DX2 analytically ! ! R23 R(17,22) 2.2712 calculate D2E/DX2 analytically ! ! R24 R(19,21) 1.4524 calculate D2E/DX2 analytically ! ! R25 R(20,21) 1.4524 calculate D2E/DX2 analytically ! ! R26 R(21,22) 1.0976 calculate D2E/DX2 analytically ! ! R27 R(21,23) 1.0982 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 107.7671 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 131.8476 calculate D2E/DX2 analytically ! ! A3 A(2,1,19) 109.2048 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 87.8284 calculate D2E/DX2 analytically ! ! A5 A(6,1,19) 102.6313 calculate D2E/DX2 analytically ! ! A6 A(7,1,19) 111.2087 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 107.7671 calculate D2E/DX2 analytically ! ! A8 A(1,2,12) 131.8476 calculate D2E/DX2 analytically ! ! A9 A(1,2,20) 109.2048 calculate D2E/DX2 analytically ! ! A10 A(3,2,12) 87.8284 calculate D2E/DX2 analytically ! ! A11 A(3,2,20) 102.6313 calculate D2E/DX2 analytically ! ! A12 A(12,2,20) 111.2087 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 95.6276 calculate D2E/DX2 analytically ! ! A14 A(2,3,11) 98.0274 calculate D2E/DX2 analytically ! ! A15 A(2,3,16) 97.2372 calculate D2E/DX2 analytically ! ! A16 A(4,3,11) 120.6855 calculate D2E/DX2 analytically ! ! A17 A(4,3,16) 120.1866 calculate D2E/DX2 analytically ! ! A18 A(11,3,16) 114.8025 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 117.943 calculate D2E/DX2 analytically ! ! A20 A(3,4,8) 121.1543 calculate D2E/DX2 analytically ! ! A21 A(5,4,8) 120.1484 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 117.943 calculate D2E/DX2 analytically ! ! A23 A(4,5,9) 120.1484 calculate D2E/DX2 analytically ! ! A24 A(6,5,9) 121.1543 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 95.6276 calculate D2E/DX2 analytically ! ! A26 A(1,6,10) 98.0274 calculate D2E/DX2 analytically ! ! A27 A(1,6,13) 97.2372 calculate D2E/DX2 analytically ! ! A28 A(5,6,10) 120.6855 calculate D2E/DX2 analytically ! ! A29 A(5,6,13) 120.1865 calculate D2E/DX2 analytically ! ! A30 A(10,6,13) 114.8025 calculate D2E/DX2 analytically ! ! A31 A(6,13,14) 107.9311 calculate D2E/DX2 analytically ! ! A32 A(6,13,15) 109.9046 calculate D2E/DX2 analytically ! ! A33 A(6,13,16) 112.8075 calculate D2E/DX2 analytically ! ! A34 A(14,13,15) 105.765 calculate D2E/DX2 analytically ! ! A35 A(14,13,16) 109.5657 calculate D2E/DX2 analytically ! ! A36 A(15,13,16) 110.5897 calculate D2E/DX2 analytically ! ! A37 A(13,15,22) 122.991 calculate D2E/DX2 analytically ! ! A38 A(3,16,13) 112.8075 calculate D2E/DX2 analytically ! ! A39 A(3,16,17) 109.9046 calculate D2E/DX2 analytically ! ! A40 A(3,16,18) 107.9311 calculate D2E/DX2 analytically ! ! A41 A(13,16,17) 110.5898 calculate D2E/DX2 analytically ! ! A42 A(13,16,18) 109.5656 calculate D2E/DX2 analytically ! ! A43 A(17,16,18) 105.765 calculate D2E/DX2 analytically ! ! A44 A(16,17,22) 122.991 calculate D2E/DX2 analytically ! ! A45 A(1,19,21) 107.4022 calculate D2E/DX2 analytically ! ! A46 A(2,20,21) 107.4022 calculate D2E/DX2 analytically ! ! A47 A(19,21,20) 106.6728 calculate D2E/DX2 analytically ! ! A48 A(19,21,22) 108.7401 calculate D2E/DX2 analytically ! ! A49 A(19,21,23) 108.2058 calculate D2E/DX2 analytically ! ! A50 A(20,21,22) 108.7401 calculate D2E/DX2 analytically ! ! A51 A(20,21,23) 108.2058 calculate D2E/DX2 analytically ! ! A52 A(22,21,23) 115.8997 calculate D2E/DX2 analytically ! ! A53 A(15,22,17) 61.4473 calculate D2E/DX2 analytically ! ! A54 A(15,22,21) 103.8273 calculate D2E/DX2 analytically ! ! A55 A(17,22,21) 103.8273 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,12) -103.507 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,20) 110.7797 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) 103.507 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,12) 0.0 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,20) -145.7132 calculate D2E/DX2 analytically ! ! D7 D(19,1,2,3) -110.7797 calculate D2E/DX2 analytically ! ! D8 D(19,1,2,12) 145.7132 calculate D2E/DX2 analytically ! ! D9 D(19,1,2,20) 0.0 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) 58.2631 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,10) -179.6118 calculate D2E/DX2 analytically ! ! D12 D(2,1,6,13) -63.1915 calculate D2E/DX2 analytically ! ! D13 D(7,1,6,5) -75.2815 calculate D2E/DX2 analytically ! ! D14 D(7,1,6,10) 46.8436 calculate D2E/DX2 analytically ! ! D15 D(7,1,6,13) 163.2639 calculate D2E/DX2 analytically ! ! D16 D(19,1,6,5) 173.4643 calculate D2E/DX2 analytically ! ! D17 D(19,1,6,10) -64.4107 calculate D2E/DX2 analytically ! ! D18 D(19,1,6,13) 52.0097 calculate D2E/DX2 analytically ! ! D19 D(2,1,19,21) 2.0724 calculate D2E/DX2 analytically ! ! D20 D(6,1,19,21) -112.0827 calculate D2E/DX2 analytically ! ! D21 D(7,1,19,21) 155.3205 calculate D2E/DX2 analytically ! ! D22 D(1,2,3,4) -58.2631 calculate D2E/DX2 analytically ! ! D23 D(1,2,3,11) 179.6118 calculate D2E/DX2 analytically ! ! D24 D(1,2,3,16) 63.1915 calculate D2E/DX2 analytically ! ! D25 D(12,2,3,4) 75.2815 calculate D2E/DX2 analytically ! ! D26 D(12,2,3,11) -46.8436 calculate D2E/DX2 analytically ! ! D27 D(12,2,3,16) -163.2639 calculate D2E/DX2 analytically ! ! D28 D(20,2,3,4) -173.4643 calculate D2E/DX2 analytically ! ! D29 D(20,2,3,11) 64.4107 calculate D2E/DX2 analytically ! ! D30 D(20,2,3,16) -52.0096 calculate D2E/DX2 analytically ! ! D31 D(1,2,20,21) -2.0724 calculate D2E/DX2 analytically ! ! D32 D(3,2,20,21) 112.0827 calculate D2E/DX2 analytically ! ! D33 D(12,2,20,21) -155.3205 calculate D2E/DX2 analytically ! ! D34 D(2,3,4,5) 66.4618 calculate D2E/DX2 analytically ! ! D35 D(2,3,4,8) -103.6013 calculate D2E/DX2 analytically ! ! D36 D(11,3,4,5) 169.2674 calculate D2E/DX2 analytically ! ! D37 D(11,3,4,8) -0.7958 calculate D2E/DX2 analytically ! ! D38 D(16,3,4,5) -35.2954 calculate D2E/DX2 analytically ! ! D39 D(16,3,4,8) 154.6415 calculate D2E/DX2 analytically ! ! D40 D(2,3,16,13) -67.2265 calculate D2E/DX2 analytically ! ! D41 D(2,3,16,17) 56.6915 calculate D2E/DX2 analytically ! ! D42 D(2,3,16,18) 171.5813 calculate D2E/DX2 analytically ! ! D43 D(4,3,16,13) 33.6229 calculate D2E/DX2 analytically ! ! D44 D(4,3,16,17) 157.5408 calculate D2E/DX2 analytically ! ! D45 D(4,3,16,18) -87.5694 calculate D2E/DX2 analytically ! ! D46 D(11,3,16,13) -169.569 calculate D2E/DX2 analytically ! ! D47 D(11,3,16,17) -45.651 calculate D2E/DX2 analytically ! ! D48 D(11,3,16,18) 69.2387 calculate D2E/DX2 analytically ! ! D49 D(3,4,5,6) 0.0 calculate D2E/DX2 analytically ! ! D50 D(3,4,5,9) -170.167 calculate D2E/DX2 analytically ! ! D51 D(8,4,5,6) 170.167 calculate D2E/DX2 analytically ! ! D52 D(8,4,5,9) 0.0 calculate D2E/DX2 analytically ! ! D53 D(4,5,6,1) -66.4618 calculate D2E/DX2 analytically ! ! D54 D(4,5,6,10) -169.2674 calculate D2E/DX2 analytically ! ! D55 D(4,5,6,13) 35.2954 calculate D2E/DX2 analytically ! ! D56 D(9,5,6,1) 103.6013 calculate D2E/DX2 analytically ! ! D57 D(9,5,6,10) 0.7958 calculate D2E/DX2 analytically ! ! D58 D(9,5,6,13) -154.6414 calculate D2E/DX2 analytically ! ! D59 D(1,6,13,14) -171.5813 calculate D2E/DX2 analytically ! ! D60 D(1,6,13,15) -56.6915 calculate D2E/DX2 analytically ! ! D61 D(1,6,13,16) 67.2264 calculate D2E/DX2 analytically ! ! D62 D(5,6,13,14) 87.5694 calculate D2E/DX2 analytically ! ! D63 D(5,6,13,15) -157.5408 calculate D2E/DX2 analytically ! ! D64 D(5,6,13,16) -33.623 calculate D2E/DX2 analytically ! ! D65 D(10,6,13,14) -69.2387 calculate D2E/DX2 analytically ! ! D66 D(10,6,13,15) 45.651 calculate D2E/DX2 analytically ! ! D67 D(10,6,13,16) 169.5689 calculate D2E/DX2 analytically ! ! D68 D(6,13,15,22) 98.6509 calculate D2E/DX2 analytically ! ! D69 D(14,13,15,22) -145.0887 calculate D2E/DX2 analytically ! ! D70 D(16,13,15,22) -26.5483 calculate D2E/DX2 analytically ! ! D71 D(6,13,16,3) 0.0001 calculate D2E/DX2 analytically ! ! D72 D(6,13,16,17) -123.5394 calculate D2E/DX2 analytically ! ! D73 D(6,13,16,18) 120.2589 calculate D2E/DX2 analytically ! ! D74 D(14,13,16,3) -120.2588 calculate D2E/DX2 analytically ! ! D75 D(14,13,16,17) 116.2018 calculate D2E/DX2 analytically ! ! D76 D(14,13,16,18) 0.0 calculate D2E/DX2 analytically ! ! D77 D(15,13,16,3) 123.5394 calculate D2E/DX2 analytically ! ! D78 D(15,13,16,17) 0.0 calculate D2E/DX2 analytically ! ! D79 D(15,13,16,18) -116.2018 calculate D2E/DX2 analytically ! ! D80 D(13,15,22,17) 29.125 calculate D2E/DX2 analytically ! ! D81 D(13,15,22,21) -69.2862 calculate D2E/DX2 analytically ! ! D82 D(3,16,17,22) -98.6509 calculate D2E/DX2 analytically ! ! D83 D(13,16,17,22) 26.5484 calculate D2E/DX2 analytically ! ! D84 D(18,16,17,22) 145.0886 calculate D2E/DX2 analytically ! ! D85 D(16,17,22,15) -29.1251 calculate D2E/DX2 analytically ! ! D86 D(16,17,22,21) 69.2862 calculate D2E/DX2 analytically ! ! D87 D(1,19,21,20) -3.2786 calculate D2E/DX2 analytically ! ! D88 D(1,19,21,22) 113.8352 calculate D2E/DX2 analytically ! ! D89 D(1,19,21,23) -119.4995 calculate D2E/DX2 analytically ! ! D90 D(2,20,21,19) 3.2786 calculate D2E/DX2 analytically ! ! D91 D(2,20,21,22) -113.8352 calculate D2E/DX2 analytically ! ! D92 D(2,20,21,23) 119.4995 calculate D2E/DX2 analytically ! ! D93 D(19,21,22,15) -26.1481 calculate D2E/DX2 analytically ! ! D94 D(19,21,22,17) -89.6389 calculate D2E/DX2 analytically ! ! D95 D(20,21,22,15) 89.6389 calculate D2E/DX2 analytically ! ! D96 D(20,21,22,17) 26.1481 calculate D2E/DX2 analytically ! ! D97 D(23,21,22,15) -148.2546 calculate D2E/DX2 analytically ! ! D98 D(23,21,22,17) 148.2546 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.628231 -0.700430 -0.996238 2 6 0 0.628231 0.700430 -0.996238 3 6 0 -1.094158 1.354818 0.101019 4 6 0 -2.023447 0.703164 -0.702544 5 6 0 -2.023447 -0.703164 -0.702544 6 6 0 -1.094158 -1.354818 0.101019 7 1 0 0.368002 -1.416568 -1.752326 8 1 0 -2.618107 1.248270 -1.428642 9 1 0 -2.618107 -1.248270 -1.428642 10 1 0 -0.934776 -2.428669 0.008150 11 1 0 -0.934776 2.428669 0.008150 12 1 0 0.368002 1.416568 -1.752326 13 6 0 -0.703142 -0.770483 1.434440 14 1 0 -1.421825 -1.142250 2.194485 15 1 0 0.288248 -1.160347 1.741250 16 6 0 -0.703141 0.770483 1.434440 17 1 0 0.288248 1.160347 1.741250 18 1 0 -1.421824 1.142250 2.194486 19 8 0 1.697333 -1.165027 -0.198748 20 8 0 1.697333 1.165027 -0.198748 21 6 0 2.361344 0.000000 0.359091 22 1 0 2.218406 0.000000 1.447310 23 1 0 3.403290 0.000000 0.012144 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400860 0.000000 3 C 2.897351 2.144486 0.000000 4 C 3.014586 2.667894 1.390663 0.000000 5 C 2.667894 3.014586 2.396786 1.406328 0.000000 6 C 2.144486 2.897351 2.709636 2.396786 1.390663 7 H 1.073425 2.262978 3.640519 3.363679 2.707400 8 H 3.810921 3.320514 2.161859 1.085348 2.165395 9 H 3.320514 3.810921 3.382063 2.165395 1.085348 10 H 2.537439 3.639100 3.787981 3.390969 2.160476 11 H 3.639100 2.537439 1.089579 2.160476 3.390969 12 H 2.262978 1.073425 2.361485 2.707400 3.363679 13 C 2.772302 3.137568 2.539254 2.912309 2.512855 14 H 3.818200 4.216505 3.274953 3.487159 2.991241 15 H 2.796597 3.327449 3.305671 3.845613 3.394861 16 C 3.137568 2.772301 1.507433 2.512855 2.912309 17 H 3.327449 2.796597 2.153886 3.394861 3.845613 18 H 4.216505 3.818200 2.129590 2.991242 3.487160 19 O 1.412381 2.293229 3.772519 4.193823 3.783032 20 O 2.293229 1.412381 2.813948 3.783032 4.193823 21 C 2.308939 2.308939 3.720568 4.565950 4.565950 22 H 2.998364 2.998364 3.823756 4.807248 4.807248 23 H 3.034533 3.034533 4.697922 5.518577 5.518577 6 7 8 9 10 6 C 0.000000 7 H 2.361485 0.000000 8 H 3.382063 4.015343 0.000000 9 H 2.161859 3.008312 2.496540 0.000000 10 H 1.089579 2.412645 4.291603 2.508250 0.000000 11 H 3.787981 4.425195 2.508250 4.291603 4.857338 12 H 3.640519 2.833136 3.008312 4.015343 4.425195 13 C 1.507432 3.423485 3.992455 3.477443 2.199440 14 H 2.129589 4.342355 4.502524 3.816986 2.583051 15 H 2.153886 3.503867 4.929153 4.301493 2.471450 16 C 2.539254 4.010738 3.477444 3.992455 3.510346 17 H 3.305671 4.341880 4.301493 4.929153 4.168988 18 H 3.274953 5.032728 3.816987 4.502525 4.215299 19 O 2.813948 2.060097 5.095063 4.488050 2.927046 20 O 3.772519 3.293229 4.488050 5.095063 4.459311 21 C 3.720568 3.230814 5.435908 5.435908 4.109258 22 H 3.823756 3.958324 5.763778 5.763778 4.232277 23 H 4.697922 3.785894 6.315953 6.315953 4.971646 11 12 13 14 15 11 H 0.000000 12 H 2.412645 0.000000 13 C 3.510346 4.010738 0.000000 14 H 4.215298 5.032728 1.110128 0.000000 15 H 4.168988 4.341880 1.108594 1.769209 0.000000 16 C 2.199441 3.423485 1.540966 2.180074 2.192051 17 H 2.471450 3.503867 2.192052 2.903743 2.320694 18 H 2.583051 4.342356 2.180074 2.284500 2.903743 19 O 4.459311 3.293229 2.930059 3.931568 2.397735 20 O 2.927046 2.060097 3.489381 4.558535 3.340131 21 C 4.109258 3.230814 3.337828 4.357267 2.748544 22 H 4.232277 3.958324 3.021465 3.887710 2.271193 23 H 4.971646 3.785894 4.413542 5.417479 3.746959 16 17 18 19 20 16 C 0.000000 17 H 1.108593 0.000000 18 H 1.110129 1.769208 0.000000 19 O 3.489381 3.340131 4.558534 0.000000 20 O 2.930059 2.397735 3.931568 2.330054 0.000000 21 C 3.337827 2.748544 4.357266 1.452371 1.452371 22 H 3.021464 2.271193 3.887709 2.082861 2.082861 23 H 4.413541 3.746959 5.417479 2.076548 2.076548 21 22 23 21 C 0.000000 22 H 1.097566 0.000000 23 H 1.098191 1.861089 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.628231 -0.700430 -0.996238 2 6 0 0.628231 0.700430 -0.996238 3 6 0 -1.094158 1.354818 0.101019 4 6 0 -2.023447 0.703164 -0.702544 5 6 0 -2.023447 -0.703164 -0.702544 6 6 0 -1.094158 -1.354818 0.101019 7 1 0 0.368002 -1.416568 -1.752326 8 1 0 -2.618107 1.248270 -1.428642 9 1 0 -2.618107 -1.248270 -1.428642 10 1 0 -0.934776 -2.428669 0.008150 11 1 0 -0.934776 2.428669 0.008150 12 1 0 0.368002 1.416568 -1.752326 13 6 0 -0.703142 -0.770483 1.434440 14 1 0 -1.421825 -1.142250 2.194485 15 1 0 0.288248 -1.160347 1.741250 16 6 0 -0.703141 0.770483 1.434440 17 1 0 0.288248 1.160347 1.741250 18 1 0 -1.421824 1.142250 2.194486 19 8 0 1.697333 -1.165027 -0.198748 20 8 0 1.697333 1.165027 -0.198748 21 6 0 2.361344 0.000000 0.359091 22 1 0 2.218406 0.000000 1.447310 23 1 0 3.403290 0.000000 0.012144 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9000292 1.0978064 1.0231862 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 660.4914148967 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.06D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.481859731 A.U. after 15 cycles NFock= 15 Conv=0.32D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.57D-01 2.29D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 3.47D-02 4.50D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 2.01D-04 2.03D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 1.10D-06 1.30D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.88D-09 4.69D-06. 57 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 1.80D-12 1.44D-07. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 1.37D-15 4.69D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 391 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17043 -19.17043 -10.29325 -10.24124 -10.24071 Alpha occ. eigenvalues -- -10.18820 -10.18818 -10.18051 -10.18031 -10.16679 Alpha occ. eigenvalues -- -10.16628 -1.08807 -0.99938 -0.83508 -0.76056 Alpha occ. eigenvalues -- -0.73414 -0.73231 -0.64131 -0.61238 -0.59943 Alpha occ. eigenvalues -- -0.58712 -0.52754 -0.51145 -0.49356 -0.47095 Alpha occ. eigenvalues -- -0.44315 -0.44293 -0.43499 -0.40647 -0.39957 Alpha occ. eigenvalues -- -0.38839 -0.38588 -0.37218 -0.35579 -0.34716 Alpha occ. eigenvalues -- -0.32446 -0.31752 -0.31365 -0.27944 -0.20259 Alpha occ. eigenvalues -- -0.18388 Alpha virt. eigenvalues -- 0.00073 0.01775 0.08053 0.10705 0.11392 Alpha virt. eigenvalues -- 0.12099 0.12597 0.13278 0.14451 0.14639 Alpha virt. eigenvalues -- 0.16447 0.16840 0.17584 0.19158 0.19229 Alpha virt. eigenvalues -- 0.20308 0.22877 0.23537 0.24294 0.25297 Alpha virt. eigenvalues -- 0.30958 0.31385 0.32789 0.35849 0.43747 Alpha virt. eigenvalues -- 0.47155 0.47591 0.49325 0.51332 0.52268 Alpha virt. eigenvalues -- 0.54235 0.54442 0.55283 0.56183 0.57467 Alpha virt. eigenvalues -- 0.60550 0.61899 0.63677 0.64622 0.67782 Alpha virt. eigenvalues -- 0.68827 0.70862 0.72264 0.74506 0.77136 Alpha virt. eigenvalues -- 0.77857 0.80106 0.80765 0.81615 0.83404 Alpha virt. eigenvalues -- 0.85086 0.85167 0.85699 0.88176 0.88271 Alpha virt. eigenvalues -- 0.88865 0.89391 0.89601 0.91400 0.92472 Alpha virt. eigenvalues -- 0.94192 0.95261 1.00792 1.01482 1.02674 Alpha virt. eigenvalues -- 1.03801 1.09770 1.09868 1.12962 1.18742 Alpha virt. eigenvalues -- 1.18866 1.22328 1.23678 1.28179 1.29234 Alpha virt. eigenvalues -- 1.37841 1.37965 1.42828 1.44448 1.45100 Alpha virt. eigenvalues -- 1.48259 1.50280 1.51873 1.53107 1.62212 Alpha virt. eigenvalues -- 1.64710 1.66557 1.71388 1.73664 1.77198 Alpha virt. eigenvalues -- 1.77558 1.79562 1.85593 1.86278 1.89940 Alpha virt. eigenvalues -- 1.91560 1.93143 1.96922 1.98779 1.99395 Alpha virt. eigenvalues -- 2.00537 2.02755 2.03241 2.05748 2.10420 Alpha virt. eigenvalues -- 2.12864 2.15876 2.16380 2.21804 2.24013 Alpha virt. eigenvalues -- 2.25826 2.27020 2.30436 2.31427 2.32076 Alpha virt. eigenvalues -- 2.38542 2.40983 2.41150 2.44512 2.45769 Alpha virt. eigenvalues -- 2.48408 2.52544 2.54763 2.59562 2.62921 Alpha virt. eigenvalues -- 2.67331 2.69128 2.69857 2.70414 2.73701 Alpha virt. eigenvalues -- 2.75653 2.83401 2.84920 2.85995 2.94539 Alpha virt. eigenvalues -- 3.11853 3.14239 4.01455 4.14537 4.14962 Alpha virt. eigenvalues -- 4.25176 4.27632 4.37383 4.41238 4.46800 Alpha virt. eigenvalues -- 4.51207 4.67792 4.94100 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.956490 0.452970 -0.011951 -0.033000 -0.034452 0.159132 2 C 0.452970 4.956490 0.159132 -0.034452 -0.033000 -0.011951 3 C -0.011951 0.159132 5.029743 0.511369 -0.044490 -0.023855 4 C -0.033000 -0.034452 0.511369 4.926701 0.551163 -0.044490 5 C -0.034452 -0.033000 -0.044490 0.551163 4.926701 0.511369 6 C 0.159132 -0.011951 -0.023855 -0.044490 0.511369 5.029743 7 H 0.382446 -0.039910 0.001796 0.002520 -0.006345 -0.031329 8 H -0.000002 0.001182 -0.053714 0.368704 -0.050674 0.006255 9 H 0.001182 -0.000002 0.006255 -0.050674 0.368704 -0.053714 10 H -0.014279 0.001869 0.000206 0.007152 -0.041430 0.363142 11 H 0.001869 -0.014279 0.363141 -0.041430 0.007152 0.000206 12 H -0.039910 0.382446 -0.031329 -0.006345 0.002520 0.001796 13 C -0.009654 -0.018636 -0.035368 -0.030721 -0.021559 0.375296 14 H 0.002674 0.000377 0.002049 0.002114 -0.006113 -0.038348 15 H -0.012454 0.001400 0.001753 0.000943 0.003918 -0.034007 16 C -0.018636 -0.009654 0.375296 -0.021559 -0.030721 -0.035368 17 H 0.001400 -0.012454 -0.034007 0.003918 0.000943 0.001752 18 H 0.000377 0.002674 -0.038348 -0.006113 0.002114 0.002049 19 O 0.209164 -0.032244 -0.000631 0.000993 0.001072 -0.021075 20 O -0.032244 0.209164 -0.021075 0.001072 0.000993 -0.000631 21 C -0.052125 -0.052125 0.000315 -0.000148 -0.000148 0.000315 22 H 0.005197 0.005197 0.000908 -0.000070 -0.000070 0.000908 23 H 0.003054 0.003054 -0.000132 0.000013 0.000013 -0.000132 7 8 9 10 11 12 1 C 0.382446 -0.000002 0.001182 -0.014279 0.001869 -0.039910 2 C -0.039910 0.001182 -0.000002 0.001869 -0.014279 0.382446 3 C 0.001796 -0.053714 0.006255 0.000206 0.363141 -0.031329 4 C 0.002520 0.368704 -0.050674 0.007152 -0.041430 -0.006345 5 C -0.006345 -0.050674 0.368704 -0.041430 0.007152 0.002520 6 C -0.031329 0.006255 -0.053714 0.363142 0.000206 0.001796 7 H 0.551257 0.000003 0.000553 -0.001371 -0.000049 -0.001043 8 H 0.000003 0.622241 -0.007451 -0.000136 -0.007466 0.000553 9 H 0.000553 -0.007451 0.622241 -0.007466 -0.000136 0.000003 10 H -0.001371 -0.000136 -0.007466 0.610285 -0.000004 -0.000049 11 H -0.000049 -0.007466 -0.000136 -0.000004 0.610285 -0.001371 12 H -0.001043 0.000553 0.000003 -0.000049 -0.001371 0.551257 13 C 0.001368 -0.000188 0.005456 -0.050000 0.005444 0.000292 14 H -0.000098 0.000006 -0.000043 -0.000811 -0.000125 0.000006 15 H 0.000687 0.000016 -0.000192 -0.000702 -0.000175 -0.000069 16 C 0.000292 0.005456 -0.000188 0.005444 -0.050000 0.001368 17 H -0.000069 -0.000192 0.000016 -0.000175 -0.000702 0.000687 18 H 0.000006 -0.000043 0.000006 -0.000125 -0.000811 -0.000098 19 O -0.037954 0.000002 -0.000032 0.001400 -0.000023 0.002415 20 O 0.002415 -0.000032 0.000002 -0.000023 0.001400 -0.037954 21 C 0.005572 0.000000 0.000000 -0.000094 -0.000094 0.005572 22 H -0.000368 0.000000 0.000000 0.000011 0.000011 -0.000368 23 H 0.000111 0.000000 0.000000 0.000001 0.000001 0.000111 13 14 15 16 17 18 1 C -0.009654 0.002674 -0.012454 -0.018636 0.001400 0.000377 2 C -0.018636 0.000377 0.001400 -0.009654 -0.012454 0.002674 3 C -0.035368 0.002049 0.001753 0.375296 -0.034007 -0.038348 4 C -0.030721 0.002114 0.000943 -0.021559 0.003918 -0.006113 5 C -0.021559 -0.006113 0.003918 -0.030721 0.000943 0.002114 6 C 0.375296 -0.038348 -0.034007 -0.035368 0.001752 0.002049 7 H 0.001368 -0.000098 0.000687 0.000292 -0.000069 0.000006 8 H -0.000188 0.000006 0.000016 0.005456 -0.000192 -0.000043 9 H 0.005456 -0.000043 -0.000192 -0.000188 0.000016 0.000006 10 H -0.050000 -0.000811 -0.000702 0.005444 -0.000175 -0.000125 11 H 0.005444 -0.000125 -0.000175 -0.050000 -0.000702 -0.000811 12 H 0.000292 0.000006 -0.000069 0.001368 0.000687 -0.000098 13 C 5.061505 0.372524 0.352022 0.339176 -0.030481 -0.032923 14 H 0.372524 0.604326 -0.040774 -0.032922 0.004663 -0.013179 15 H 0.352022 -0.040774 0.608710 -0.030481 -0.014024 0.004663 16 C 0.339176 -0.032922 -0.030481 5.061505 0.352022 0.372524 17 H -0.030481 0.004663 -0.014024 0.352022 0.608710 -0.040774 18 H -0.032923 -0.013179 0.004663 0.372524 -0.040774 0.604327 19 O -0.007169 0.000097 0.016357 0.001087 -0.000047 -0.000035 20 O 0.001087 -0.000035 -0.000047 -0.007169 0.016357 0.000097 21 C -0.000420 -0.000022 -0.000779 -0.000420 -0.000779 -0.000022 22 H 0.000555 0.000046 -0.001633 0.000555 -0.001633 0.000046 23 H 0.000098 -0.000002 0.000316 0.000098 0.000316 -0.000002 19 20 21 22 23 1 C 0.209164 -0.032244 -0.052125 0.005197 0.003054 2 C -0.032244 0.209164 -0.052125 0.005197 0.003054 3 C -0.000631 -0.021075 0.000315 0.000908 -0.000132 4 C 0.000993 0.001072 -0.000148 -0.000070 0.000013 5 C 0.001072 0.000993 -0.000148 -0.000070 0.000013 6 C -0.021075 -0.000631 0.000315 0.000908 -0.000132 7 H -0.037954 0.002415 0.005572 -0.000368 0.000111 8 H 0.000002 -0.000032 0.000000 0.000000 0.000000 9 H -0.000032 0.000002 0.000000 0.000000 0.000000 10 H 0.001400 -0.000023 -0.000094 0.000011 0.000001 11 H -0.000023 0.001400 -0.000094 0.000011 0.000001 12 H 0.002415 -0.037954 0.005572 -0.000368 0.000111 13 C -0.007169 0.001087 -0.000420 0.000555 0.000098 14 H 0.000097 -0.000035 -0.000022 0.000046 -0.000002 15 H 0.016357 -0.000047 -0.000779 -0.001633 0.000316 16 C 0.001087 -0.007169 -0.000420 0.000555 0.000098 17 H -0.000047 0.016357 -0.000779 -0.001633 0.000316 18 H -0.000035 0.000097 -0.000022 0.000046 -0.000002 19 O 8.238491 -0.040235 0.246435 -0.047736 -0.037523 20 O -0.040235 8.238491 0.246435 -0.047736 -0.037523 21 C 0.246435 0.246435 4.680548 0.357228 0.364829 22 H -0.047736 -0.047736 0.357228 0.641498 -0.062045 23 H -0.037523 -0.037523 0.364829 -0.062045 0.610365 Mulliken charges: 1 1 C 0.082750 2 C 0.082750 3 C -0.157061 4 C -0.107662 5 C -0.107662 6 C -0.157061 7 H 0.169510 8 H 0.115478 9 H 0.115478 10 H 0.127154 11 H 0.127154 12 H 0.169510 13 C -0.277705 14 H 0.143588 15 H 0.144554 16 C -0.277705 17 H 0.144554 18 H 0.143588 19 O -0.492809 20 O -0.492809 21 C 0.199926 22 H 0.149495 23 H 0.154982 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.252260 2 C 0.252260 3 C -0.029907 4 C 0.007817 5 C 0.007816 6 C -0.029907 13 C 0.010437 16 C 0.010437 19 O -0.492809 20 O -0.492809 21 C 0.504404 APT charges: 1 1 C -0.365224 2 C -0.365224 3 C -0.592955 4 C -0.484314 5 C -0.484314 6 C -0.592955 7 H 0.517984 8 H 0.584566 9 H 0.584566 10 H 0.460220 11 H 0.460220 12 H 0.517984 13 C -0.861218 14 H 0.546148 15 H 0.334926 16 C -0.861219 17 H 0.334927 18 H 0.546148 19 O -0.345479 20 O -0.345479 21 C -0.539857 22 H 0.319942 23 H 0.630607 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.152760 2 C 0.152760 3 C -0.132735 4 C 0.100252 5 C 0.100252 6 C -0.132735 13 C 0.019856 16 C 0.019856 19 O -0.345479 20 O -0.345479 21 C 0.410691 Electronic spatial extent (au): = 1390.8480 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3102 Y= 0.0000 Z= -0.2098 Tot= 0.3745 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8582 YY= -66.1587 ZZ= -61.7282 XY= 0.0000 XZ= 2.6011 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.2765 YY= -1.5770 ZZ= 2.8535 XY= 0.0000 XZ= 2.6011 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 34.8790 YYY= 0.0000 ZZZ= -2.9506 XYY= -5.2690 XXY= 0.0000 XXZ= 1.4964 XZZ= 3.9427 YZZ= 0.0000 YYZ= -5.0906 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -927.5955 YYYY= -454.7195 ZZZZ= -407.1517 XXXY= 0.0000 XXXZ= 19.5299 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -0.3718 ZZZY= 0.0000 XXYY= -253.5500 XXZZ= -216.4323 YYZZ= -137.9513 XXYZ= 0.0000 YYXZ= 3.5035 ZZXY= 0.0000 N-N= 6.604914148966D+02 E-N=-2.486036764414D+03 KE= 4.958094587253D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 194.526 0.000 175.145 1.191 0.000 128.425 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001343738 -0.021231685 0.022367116 2 6 0.001343748 0.021231684 0.022367099 3 6 0.019807679 -0.001094108 -0.007027921 4 6 -0.018763837 -0.018678663 0.000427271 5 6 -0.018763843 0.018678644 0.000427221 6 6 0.019807582 0.001094132 -0.007028059 7 1 0.003594464 0.005363770 -0.009562795 8 1 0.000352820 0.000822010 -0.002242788 9 1 0.000352821 -0.000822005 -0.002242799 10 1 -0.004468973 -0.000257846 0.000203699 11 1 -0.004468975 0.000257849 0.000203688 12 1 0.003594464 -0.005363770 -0.009562795 13 6 0.000892483 -0.008982592 0.012539480 14 1 0.004648090 0.001710848 -0.004545852 15 1 -0.008483658 0.000239708 -0.003087557 16 6 0.000891385 0.008982576 0.012539570 17 1 -0.008483151 -0.000239650 -0.003087512 18 1 0.004648287 -0.001710901 -0.004546154 19 8 0.007538533 0.017449942 -0.001528439 20 8 0.007538536 -0.017449942 -0.001528444 21 6 -0.021048892 0.000000001 -0.021553626 22 1 0.007453120 -0.000000001 -0.001846054 23 1 0.000673580 0.000000000 0.008315650 ------------------------------------------------------------------- Cartesian Forces: Max 0.022367116 RMS 0.010076873 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015321229 RMS 0.003644909 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.04347 0.00052 0.00057 0.00209 0.00369 Eigenvalues --- 0.00736 0.01351 0.01369 0.01494 0.01591 Eigenvalues --- 0.01864 0.01977 0.02291 0.02366 0.02510 Eigenvalues --- 0.02913 0.03108 0.03317 0.03321 0.03727 Eigenvalues --- 0.04193 0.04291 0.04731 0.05018 0.05281 Eigenvalues --- 0.05302 0.05453 0.05786 0.06217 0.06465 Eigenvalues --- 0.08244 0.08438 0.08848 0.09479 0.11215 Eigenvalues --- 0.11795 0.12189 0.12733 0.15493 0.16232 Eigenvalues --- 0.16925 0.18887 0.23094 0.23916 0.25539 Eigenvalues --- 0.26083 0.27579 0.28273 0.29850 0.30386 Eigenvalues --- 0.31019 0.32082 0.33255 0.33973 0.35163 Eigenvalues --- 0.35183 0.36042 0.36146 0.38803 0.38926 Eigenvalues --- 0.40717 0.40996 0.43346 Eigenvectors required to have negative eigenvalues: R2 R5 D8 D6 D33 1 -0.55205 -0.55205 -0.18644 0.18644 0.13882 D21 R1 D4 D2 D39 1 -0.13882 0.13839 0.11768 -0.11768 -0.11476 RFO step: Lambda0=4.432030389D-03 Lambda=-1.42239141D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.696 Iteration 1 RMS(Cart)= 0.03191273 RMS(Int)= 0.00050423 Iteration 2 RMS(Cart)= 0.00052614 RMS(Int)= 0.00021435 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00021435 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64724 0.00406 0.00000 -0.01757 -0.01702 2.63022 R2 4.05249 0.00079 0.00000 0.17511 0.17527 4.22777 R3 2.02848 0.00229 0.00000 0.00378 0.00378 2.03226 R4 2.66901 -0.00857 0.00000 -0.02611 -0.02631 2.64271 R5 4.05249 0.00079 0.00000 0.17511 0.17527 4.22777 R6 2.02848 0.00229 0.00000 0.00378 0.00378 2.03226 R7 2.66901 -0.00857 0.00000 -0.02611 -0.02631 2.64271 R8 2.62797 0.01532 0.00000 -0.00358 -0.00383 2.62414 R9 2.05901 -0.00042 0.00000 -0.00086 -0.00086 2.05815 R10 2.84863 0.00304 0.00000 0.00834 0.00847 2.85710 R11 2.65757 -0.01365 0.00000 -0.00166 -0.00219 2.65539 R12 2.05101 0.00172 0.00000 0.00359 0.00359 2.05460 R13 2.62797 0.01532 0.00000 -0.00358 -0.00383 2.62414 R14 2.05101 0.00172 0.00000 0.00359 0.00359 2.05460 R15 2.05901 -0.00042 0.00000 -0.00086 -0.00086 2.05815 R16 2.84863 0.00304 0.00000 0.00834 0.00847 2.85710 R17 2.09784 -0.00669 0.00000 -0.01456 -0.01456 2.08327 R18 2.09494 -0.00749 0.00000 -0.01618 -0.01603 2.07891 R19 2.91200 0.00339 0.00000 0.02077 0.02069 2.93270 R20 4.29193 0.00202 0.00000 0.05762 0.05769 4.34962 R21 2.09494 -0.00749 0.00000 -0.01618 -0.01603 2.07891 R22 2.09784 -0.00669 0.00000 -0.01457 -0.01457 2.08327 R23 4.29193 0.00202 0.00000 0.05762 0.05769 4.34962 R24 2.74458 -0.01321 0.00000 -0.03748 -0.03753 2.70706 R25 2.74458 -0.01321 0.00000 -0.03748 -0.03753 2.70706 R26 2.07410 -0.00233 0.00000 -0.00114 -0.00142 2.07268 R27 2.07528 -0.00199 0.00000 0.00038 0.00038 2.07566 A1 1.88089 -0.00063 0.00000 -0.00868 -0.00863 1.87226 A2 2.30118 -0.00510 0.00000 -0.03761 -0.03740 2.26378 A3 1.90598 -0.00242 0.00000 -0.00154 -0.00170 1.90428 A4 1.53290 0.00303 0.00000 0.00498 0.00432 1.53721 A5 1.79125 0.00538 0.00000 0.01993 0.01978 1.81103 A6 1.94096 0.00391 0.00000 0.03389 0.03379 1.97475 A7 1.88089 -0.00063 0.00000 -0.00868 -0.00863 1.87226 A8 2.30118 -0.00510 0.00000 -0.03761 -0.03740 2.26378 A9 1.90598 -0.00242 0.00000 -0.00154 -0.00170 1.90428 A10 1.53290 0.00303 0.00000 0.00498 0.00432 1.53721 A11 1.79125 0.00538 0.00000 0.01993 0.01978 1.81103 A12 1.94096 0.00391 0.00000 0.03389 0.03379 1.97475 A13 1.66902 0.00668 0.00000 0.03129 0.03107 1.70008 A14 1.71090 0.00004 0.00000 0.00502 0.00552 1.71642 A15 1.69711 -0.00309 0.00000 -0.03397 -0.03403 1.66307 A16 2.10636 -0.00134 0.00000 -0.01237 -0.01279 2.09357 A17 2.09765 -0.00051 0.00000 0.00063 0.00113 2.09878 A18 2.00368 0.00024 0.00000 0.01006 0.01000 2.01369 A19 2.05849 -0.00022 0.00000 0.00588 0.00565 2.06414 A20 2.11454 -0.00009 0.00000 -0.00848 -0.00857 2.10598 A21 2.09698 -0.00005 0.00000 -0.00221 -0.00236 2.09462 A22 2.05849 -0.00022 0.00000 0.00588 0.00565 2.06414 A23 2.09698 -0.00005 0.00000 -0.00221 -0.00236 2.09462 A24 2.11454 -0.00009 0.00000 -0.00848 -0.00857 2.10598 A25 1.66902 0.00668 0.00000 0.03129 0.03107 1.70008 A26 1.71090 0.00004 0.00000 0.00502 0.00552 1.71642 A27 1.69711 -0.00309 0.00000 -0.03397 -0.03403 1.66307 A28 2.10636 -0.00134 0.00000 -0.01237 -0.01279 2.09357 A29 2.09765 -0.00051 0.00000 0.00063 0.00113 2.09878 A30 2.00368 0.00024 0.00000 0.01006 0.01000 2.01369 A31 1.88375 0.00038 0.00000 -0.00509 -0.00513 1.87862 A32 1.91820 -0.00015 0.00000 0.00339 0.00378 1.92197 A33 1.96886 -0.00115 0.00000 -0.00094 -0.00130 1.96756 A34 1.84595 -0.00035 0.00000 -0.00170 -0.00183 1.84412 A35 1.91228 0.00039 0.00000 -0.00331 -0.00303 1.90926 A36 1.93015 0.00093 0.00000 0.00724 0.00706 1.93721 A37 2.14660 -0.00067 0.00000 0.00471 0.00485 2.15145 A38 1.96886 -0.00115 0.00000 -0.00094 -0.00130 1.96756 A39 1.91820 -0.00015 0.00000 0.00339 0.00378 1.92197 A40 1.88375 0.00038 0.00000 -0.00509 -0.00513 1.87862 A41 1.93016 0.00093 0.00000 0.00724 0.00706 1.93721 A42 1.91228 0.00039 0.00000 -0.00331 -0.00302 1.90926 A43 1.84595 -0.00035 0.00000 -0.00170 -0.00183 1.84412 A44 2.14660 -0.00067 0.00000 0.00471 0.00485 2.15145 A45 1.87452 0.00011 0.00000 -0.00452 -0.00452 1.87000 A46 1.87452 0.00011 0.00000 -0.00452 -0.00452 1.87000 A47 1.86179 0.00452 0.00000 0.01074 0.01080 1.87259 A48 1.89787 -0.00031 0.00000 0.00782 0.00758 1.90546 A49 1.88855 0.00115 0.00000 0.01768 0.01732 1.90587 A50 1.89787 -0.00031 0.00000 0.00782 0.00758 1.90546 A51 1.88855 0.00115 0.00000 0.01768 0.01732 1.90587 A52 2.02283 -0.00537 0.00000 -0.05675 -0.05655 1.96628 A53 1.07246 -0.00008 0.00000 -0.00572 -0.00590 1.06655 A54 1.81213 -0.00011 0.00000 -0.00101 -0.00102 1.81110 A55 1.81213 -0.00011 0.00000 -0.00101 -0.00102 1.81110 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -1.80654 -0.00098 0.00000 0.02193 0.02162 -1.78492 D3 1.93347 0.00478 0.00000 0.01811 0.01786 1.95133 D4 1.80654 0.00098 0.00000 -0.02193 -0.02162 1.78492 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -2.54318 0.00576 0.00000 -0.00382 -0.00376 -2.54694 D7 -1.93347 -0.00478 0.00000 -0.01811 -0.01786 -1.95133 D8 2.54318 -0.00576 0.00000 0.00382 0.00376 2.54694 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 1.01688 -0.00249 0.00000 -0.01742 -0.01717 0.99972 D11 -3.13482 -0.00234 0.00000 -0.02199 -0.02168 3.12669 D12 -1.10290 -0.00276 0.00000 -0.01805 -0.01765 -1.12055 D13 -1.31391 0.00196 0.00000 0.02336 0.02343 -1.29048 D14 0.81757 0.00211 0.00000 0.01879 0.01891 0.83649 D15 2.84949 0.00168 0.00000 0.02274 0.02294 2.87244 D16 3.02752 -0.00299 0.00000 -0.01345 -0.01351 3.01402 D17 -1.12418 -0.00284 0.00000 -0.01803 -0.01802 -1.14220 D18 0.90774 -0.00326 0.00000 -0.01408 -0.01399 0.89375 D19 0.03617 0.00082 0.00000 0.01264 0.01256 0.04873 D20 -1.95621 -0.00009 0.00000 0.01348 0.01345 -1.94276 D21 2.71085 -0.00651 0.00000 -0.00814 -0.00839 2.70246 D22 -1.01688 0.00249 0.00000 0.01742 0.01717 -0.99972 D23 3.13482 0.00234 0.00000 0.02199 0.02168 -3.12669 D24 1.10290 0.00276 0.00000 0.01804 0.01765 1.12055 D25 1.31391 -0.00196 0.00000 -0.02336 -0.02343 1.29048 D26 -0.81757 -0.00211 0.00000 -0.01879 -0.01891 -0.83649 D27 -2.84949 -0.00168 0.00000 -0.02274 -0.02294 -2.87244 D28 -3.02752 0.00299 0.00000 0.01345 0.01351 -3.01402 D29 1.12418 0.00284 0.00000 0.01803 0.01802 1.14220 D30 -0.90774 0.00326 0.00000 0.01408 0.01399 -0.89375 D31 -0.03617 -0.00082 0.00000 -0.01264 -0.01256 -0.04873 D32 1.95621 0.00009 0.00000 -0.01348 -0.01345 1.94276 D33 -2.71085 0.00651 0.00000 0.00814 0.00839 -2.70246 D34 1.15998 -0.00334 0.00000 -0.01118 -0.01149 1.14849 D35 -1.80818 -0.00098 0.00000 0.02038 0.02024 -1.78794 D36 2.95427 0.00061 0.00000 0.01160 0.01131 2.96558 D37 -0.01389 0.00297 0.00000 0.04316 0.04303 0.02915 D38 -0.61602 -0.00369 0.00000 0.00946 0.00928 -0.60675 D39 2.69900 -0.00134 0.00000 0.04102 0.04101 2.74001 D40 -1.17332 -0.00265 0.00000 -0.02740 -0.02698 -1.20030 D41 0.98945 -0.00238 0.00000 -0.01612 -0.01586 0.97359 D42 2.99466 -0.00267 0.00000 -0.01915 -0.01888 2.97578 D43 0.58683 0.00322 0.00000 -0.01122 -0.01104 0.57579 D44 2.74961 0.00349 0.00000 0.00007 0.00008 2.74969 D45 -1.52837 0.00320 0.00000 -0.00297 -0.00293 -1.53131 D46 -2.95954 -0.00120 0.00000 -0.01836 -0.01822 -2.97775 D47 -0.79676 -0.00094 0.00000 -0.00708 -0.00710 -0.80386 D48 1.20844 -0.00123 0.00000 -0.01012 -0.01011 1.19833 D49 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D50 -2.96997 0.00234 0.00000 0.03190 0.03216 -2.93781 D51 2.96997 -0.00234 0.00000 -0.03190 -0.03216 2.93781 D52 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D53 -1.15998 0.00334 0.00000 0.01118 0.01149 -1.14849 D54 -2.95427 -0.00061 0.00000 -0.01160 -0.01131 -2.96558 D55 0.61602 0.00369 0.00000 -0.00946 -0.00928 0.60675 D56 1.80818 0.00098 0.00000 -0.02038 -0.02024 1.78794 D57 0.01389 -0.00297 0.00000 -0.04316 -0.04304 -0.02915 D58 -2.69900 0.00134 0.00000 -0.04102 -0.04101 -2.74001 D59 -2.99466 0.00267 0.00000 0.01915 0.01888 -2.97578 D60 -0.98945 0.00238 0.00000 0.01612 0.01586 -0.97359 D61 1.17332 0.00265 0.00000 0.02740 0.02698 1.20030 D62 1.52837 -0.00320 0.00000 0.00297 0.00293 1.53131 D63 -2.74961 -0.00349 0.00000 -0.00007 -0.00008 -2.74969 D64 -0.58683 -0.00322 0.00000 0.01122 0.01104 -0.57579 D65 -1.20844 0.00123 0.00000 0.01012 0.01011 -1.19833 D66 0.79676 0.00094 0.00000 0.00708 0.00710 0.80386 D67 2.95954 0.00120 0.00000 0.01837 0.01822 2.97775 D68 1.72178 -0.00041 0.00000 0.02539 0.02541 1.74719 D69 -2.53227 -0.00023 0.00000 0.02016 0.02026 -2.51202 D70 -0.46336 0.00052 0.00000 0.01904 0.01930 -0.44406 D71 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D72 -2.15617 0.00034 0.00000 -0.00920 -0.00935 -2.16552 D73 2.09891 -0.00001 0.00000 -0.00937 -0.00942 2.08949 D74 -2.09891 0.00001 0.00000 0.00937 0.00942 -2.08949 D75 2.02810 0.00035 0.00000 0.00017 0.00007 2.02817 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 2.15617 -0.00034 0.00000 0.00920 0.00935 2.16552 D78 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D79 -2.02810 -0.00035 0.00000 -0.00017 -0.00007 -2.02817 D80 0.50833 -0.00079 0.00000 -0.02370 -0.02383 0.48450 D81 -1.20927 -0.00071 0.00000 -0.02209 -0.02219 -1.23146 D82 -1.72178 0.00041 0.00000 -0.02539 -0.02541 -1.74719 D83 0.46336 -0.00052 0.00000 -0.01904 -0.01930 0.44406 D84 2.53227 0.00023 0.00000 -0.02016 -0.02026 2.51202 D85 -0.50833 0.00079 0.00000 0.02370 0.02383 -0.48450 D86 1.20927 0.00071 0.00000 0.02209 0.02219 1.23146 D87 -0.05722 -0.00152 0.00000 -0.02046 -0.02050 -0.07772 D88 1.98680 0.00038 0.00000 -0.00156 -0.00165 1.98515 D89 -2.08566 -0.00575 0.00000 -0.05532 -0.05564 -2.14130 D90 0.05722 0.00152 0.00000 0.02046 0.02050 0.07772 D91 -1.98680 -0.00038 0.00000 0.00156 0.00165 -1.98515 D92 2.08566 0.00575 0.00000 0.05532 0.05564 2.14130 D93 -0.45637 -0.00257 0.00000 -0.01373 -0.01387 -0.47024 D94 -1.56449 -0.00246 0.00000 -0.00747 -0.00742 -1.57191 D95 1.56449 0.00246 0.00000 0.00747 0.00742 1.57191 D96 0.45637 0.00257 0.00000 0.01373 0.01387 0.47024 D97 -2.58753 -0.00006 0.00000 -0.00313 -0.00323 -2.59076 D98 2.58753 0.00006 0.00000 0.00313 0.00323 2.59076 Item Value Threshold Converged? Maximum Force 0.015321 0.000450 NO RMS Force 0.003645 0.000300 NO Maximum Displacement 0.121700 0.001800 NO RMS Displacement 0.031915 0.001200 NO Predicted change in Energy=-4.920937D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.689476 -0.695926 -1.003380 2 6 0 0.689476 0.695926 -1.003380 3 6 0 -1.135172 1.360211 0.107754 4 6 0 -2.072520 0.702586 -0.677882 5 6 0 -2.072520 -0.702586 -0.677882 6 6 0 -1.135172 -1.360211 0.107754 7 1 0 0.419136 -1.382944 -1.785342 8 1 0 -2.656743 1.246422 -1.416147 9 1 0 -2.656743 -1.246422 -1.416147 10 1 0 -0.999177 -2.436024 0.006131 11 1 0 -0.999177 2.436024 0.006131 12 1 0 0.419136 1.382944 -1.785342 13 6 0 -0.709968 -0.775958 1.435809 14 1 0 -1.412865 -1.142000 2.202152 15 1 0 0.275725 -1.170097 1.724447 16 6 0 -0.709967 0.775958 1.435809 17 1 0 0.275725 1.170097 1.724447 18 1 0 -1.412864 1.142000 2.202152 19 8 0 1.746780 -1.153699 -0.210763 20 8 0 1.746780 1.153699 -0.210763 21 6 0 2.384129 0.000000 0.350360 22 1 0 2.236924 0.000000 1.437254 23 1 0 3.445361 0.000000 0.067065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391852 0.000000 3 C 2.965073 2.237237 0.000000 4 C 3.112942 2.781117 1.388638 0.000000 5 C 2.781117 3.112942 2.398119 1.405172 0.000000 6 C 2.237237 2.965073 2.720421 2.398119 1.388638 7 H 1.075426 2.237465 3.677578 3.432820 2.810286 8 H 3.891050 3.416226 2.156478 1.087248 2.164482 9 H 3.416226 3.891050 3.381121 2.164482 1.087248 10 H 2.626519 3.698618 3.800029 3.386858 2.150522 11 H 3.698618 2.626519 1.089126 2.150522 3.386858 12 H 2.237465 1.075426 2.449531 2.810286 3.432820 13 C 2.813270 3.174039 2.551028 2.917246 2.515873 14 H 3.859307 4.251263 3.274855 3.483136 2.987109 15 H 2.799477 3.330807 3.317648 3.846086 3.391756 16 C 3.174039 2.813270 1.511913 2.515874 2.917247 17 H 3.330807 2.799476 2.154176 3.391756 3.846086 18 H 4.251263 3.859307 2.123966 2.987110 3.483136 19 O 1.398460 2.273159 3.837557 4.272125 3.874114 20 O 2.273159 1.398460 2.906845 3.874114 4.272125 21 C 2.277888 2.277888 3.780809 4.627378 4.627378 22 H 2.972475 2.972475 3.871535 4.851674 4.851674 23 H 3.037280 3.037280 4.778400 5.612092 5.612092 6 7 8 9 10 6 C 0.000000 7 H 2.449531 0.000000 8 H 3.381121 4.063361 0.000000 9 H 2.156478 3.100964 2.492843 0.000000 10 H 1.089126 2.515942 4.281449 2.487077 0.000000 11 H 3.800029 4.450338 2.487077 4.281449 4.872048 12 H 3.677578 2.765888 3.100964 4.063361 4.450337 13 C 1.511913 3.466860 4.001700 3.484956 2.209850 14 H 2.123966 4.394814 4.510418 3.827561 2.582275 15 H 2.154176 3.519161 4.929732 4.297502 2.486073 16 C 2.551028 4.038755 3.484956 4.001700 3.527669 17 H 3.317648 4.342488 4.297502 4.929732 4.193101 18 H 3.274855 5.062773 3.827561 4.510419 4.218519 19 O 2.906845 2.072316 5.157960 4.566461 3.038368 20 O 3.837557 3.267491 4.566461 5.157960 4.524758 21 C 3.780808 3.214802 5.484934 5.484934 4.183236 22 H 3.871534 3.949939 5.800297 5.800297 4.295891 23 H 4.778400 3.808147 6.402277 6.402277 5.068712 11 12 13 14 15 11 H 0.000000 12 H 2.515942 0.000000 13 C 3.527669 4.038755 0.000000 14 H 4.218518 5.062773 1.102421 0.000000 15 H 4.193101 4.342488 1.100113 1.755086 0.000000 16 C 2.209850 3.466860 1.551916 2.181722 2.200462 17 H 2.486073 3.519161 2.200462 2.902642 2.340194 18 H 2.582275 4.394814 2.181721 2.284000 2.902641 19 O 4.524758 3.267491 2.981526 3.975632 2.430907 20 O 3.038368 2.072316 3.531343 4.590833 3.362896 21 C 4.183237 3.214802 3.369532 4.376124 2.775358 22 H 4.295891 3.949939 3.047341 3.900025 2.301719 23 H 5.068712 3.808147 4.443233 5.428177 3.763327 16 17 18 19 20 16 C 0.000000 17 H 1.100113 0.000000 18 H 1.102421 1.755086 0.000000 19 O 3.531343 3.362896 4.590833 0.000000 20 O 2.981525 2.430907 3.975631 2.307399 0.000000 21 C 3.369532 2.775358 4.376124 1.432513 1.432513 22 H 3.047341 2.301719 3.900024 2.070561 2.070561 23 H 4.443233 3.763327 5.428177 2.072049 2.072049 21 22 23 21 C 0.000000 22 H 1.096817 0.000000 23 H 1.098393 1.826947 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.698382 -0.695926 -0.993966 2 6 0 0.698382 0.695926 -0.993966 3 6 0 -1.142079 1.360211 0.090773 4 6 0 -2.068015 0.702586 -0.708280 5 6 0 -2.068015 -0.702586 -0.708280 6 6 0 -1.142079 -1.360211 0.090774 7 1 0 0.439332 -1.382944 -1.779740 8 1 0 -2.641545 1.246421 -1.454882 9 1 0 -2.641545 -1.246422 -1.454882 10 1 0 -1.004635 -2.436024 -0.008880 11 1 0 -1.004635 2.436024 -0.008880 12 1 0 0.439332 1.382944 -1.779741 13 6 0 -0.736046 -0.775958 1.424815 14 1 0 -1.449907 -1.142000 2.180955 15 1 0 0.245388 -1.170097 1.727620 16 6 0 -0.736046 0.775958 1.424815 17 1 0 0.245388 1.170097 1.727619 18 1 0 -1.449906 1.142000 2.180955 19 8 0 1.744161 -1.153699 -0.186203 20 8 0 1.744161 1.153699 -0.186203 21 6 0 2.373363 0.000000 0.384040 22 1 0 2.210520 0.000000 1.468701 23 1 0 3.438564 0.000000 0.116059 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9063286 1.0592192 0.9899694 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 656.3004904904 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.95D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex2\Exo_fromScratch\F_TSTfromIRC_TS_B3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 0.000000 0.006236 0.000000 Ang= 0.71 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.486813227 A.U. after 13 cycles NFock= 13 Conv=0.27D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000817051 -0.009557679 0.009119443 2 6 -0.000817043 0.009557677 0.009119433 3 6 0.008645594 -0.000586586 -0.003670395 4 6 -0.008260128 -0.006047753 0.001195443 5 6 -0.008260127 0.006047745 0.001195425 6 6 0.008645541 0.000586595 -0.003670436 7 1 0.001635620 0.002790604 -0.004253814 8 1 0.000581842 0.000240257 -0.001146122 9 1 0.000581844 -0.000240255 -0.001146127 10 1 -0.002389562 -0.000226574 0.000483021 11 1 -0.002389564 0.000226575 0.000483017 12 1 0.001635618 -0.002790604 -0.004253814 13 6 -0.000206034 -0.002876615 0.004856727 14 1 0.001506963 0.000582028 -0.001408128 15 1 -0.003324802 -0.000540351 -0.001798357 16 6 -0.000206436 0.002876619 0.004856801 17 1 -0.003324639 0.000540355 -0.001798363 18 1 0.001507020 -0.000582038 -0.001408226 19 8 0.004062784 0.005746825 -0.001399466 20 8 0.004062786 -0.005746825 -0.001399468 21 6 -0.007251557 0.000000003 -0.007835291 22 1 0.003956842 -0.000000001 0.000137628 23 1 0.000424489 0.000000000 0.003741068 ------------------------------------------------------------------- Cartesian Forces: Max 0.009557679 RMS 0.004102746 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005754909 RMS 0.001409036 Search for a saddle point. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.04204 0.00052 0.00057 0.00209 0.00369 Eigenvalues --- 0.00736 0.01363 0.01369 0.01493 0.01583 Eigenvalues --- 0.01828 0.01977 0.02291 0.02359 0.02510 Eigenvalues --- 0.02908 0.03108 0.03316 0.03320 0.03726 Eigenvalues --- 0.04171 0.04290 0.04730 0.05029 0.05279 Eigenvalues --- 0.05302 0.05452 0.05632 0.06218 0.06465 Eigenvalues --- 0.08241 0.08399 0.08866 0.09429 0.11209 Eigenvalues --- 0.11789 0.12182 0.12728 0.15491 0.16236 Eigenvalues --- 0.16921 0.18900 0.23090 0.23913 0.25534 Eigenvalues --- 0.26075 0.27577 0.28269 0.29836 0.30386 Eigenvalues --- 0.31001 0.32081 0.33288 0.33984 0.35163 Eigenvalues --- 0.35184 0.36042 0.36146 0.38803 0.38925 Eigenvalues --- 0.40713 0.40995 0.43289 Eigenvectors required to have negative eigenvalues: R2 R5 D8 D6 D21 1 -0.55577 -0.55577 -0.18265 0.18265 -0.14312 D33 R1 D4 D2 D39 1 0.14312 0.13455 0.11440 -0.11440 -0.11013 RFO step: Lambda0=7.666857013D-04 Lambda=-3.69009600D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02752637 RMS(Int)= 0.00035361 Iteration 2 RMS(Cart)= 0.00034742 RMS(Int)= 0.00016665 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00016665 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63022 0.00241 0.00000 -0.00818 -0.00776 2.62246 R2 4.22777 0.00084 0.00000 0.12835 0.12848 4.35625 R3 2.03226 0.00090 0.00000 0.00291 0.00291 2.03517 R4 2.64271 -0.00220 0.00000 -0.01146 -0.01145 2.63125 R5 4.22777 0.00084 0.00000 0.12835 0.12848 4.35625 R6 2.03226 0.00090 0.00000 0.00291 0.00291 2.03517 R7 2.64271 -0.00220 0.00000 -0.01146 -0.01145 2.63125 R8 2.62414 0.00575 0.00000 -0.00474 -0.00487 2.61927 R9 2.05815 -0.00012 0.00000 -0.00021 -0.00021 2.05795 R10 2.85710 0.00125 0.00000 0.00509 0.00513 2.86223 R11 2.65539 -0.00454 0.00000 0.00383 0.00356 2.65895 R12 2.05460 0.00059 0.00000 0.00191 0.00191 2.05651 R13 2.62414 0.00575 0.00000 -0.00474 -0.00487 2.61927 R14 2.05460 0.00059 0.00000 0.00191 0.00191 2.05651 R15 2.05815 -0.00012 0.00000 -0.00021 -0.00021 2.05795 R16 2.85710 0.00125 0.00000 0.00509 0.00513 2.86223 R17 2.08327 -0.00213 0.00000 -0.00674 -0.00674 2.07653 R18 2.07891 -0.00230 0.00000 -0.00846 -0.00846 2.07045 R19 2.93270 0.00133 0.00000 0.01205 0.01198 2.94467 R20 4.34962 0.00153 0.00000 0.07384 0.07384 4.42346 R21 2.07891 -0.00230 0.00000 -0.00846 -0.00846 2.07045 R22 2.08327 -0.00213 0.00000 -0.00674 -0.00674 2.07653 R23 4.34962 0.00153 0.00000 0.07384 0.07384 4.42345 R24 2.70706 -0.00402 0.00000 -0.01496 -0.01507 2.69199 R25 2.70706 -0.00402 0.00000 -0.01496 -0.01507 2.69199 R26 2.07268 -0.00059 0.00000 0.00197 0.00182 2.07451 R27 2.07566 -0.00055 0.00000 0.00031 0.00031 2.07598 A1 1.87226 -0.00033 0.00000 -0.00653 -0.00651 1.86575 A2 2.26378 -0.00235 0.00000 -0.03653 -0.03635 2.22743 A3 1.90428 -0.00096 0.00000 -0.00063 -0.00087 1.90341 A4 1.53721 0.00144 0.00000 0.00834 0.00784 1.54505 A5 1.81103 0.00234 0.00000 0.03136 0.03129 1.84232 A6 1.97475 0.00161 0.00000 0.02148 0.02099 1.99574 A7 1.87226 -0.00033 0.00000 -0.00653 -0.00651 1.86575 A8 2.26378 -0.00235 0.00000 -0.03653 -0.03635 2.22743 A9 1.90428 -0.00096 0.00000 -0.00063 -0.00087 1.90341 A10 1.53721 0.00144 0.00000 0.00834 0.00784 1.54505 A11 1.81103 0.00234 0.00000 0.03136 0.03129 1.84232 A12 1.97475 0.00161 0.00000 0.02148 0.02099 1.99574 A13 1.70008 0.00292 0.00000 0.02261 0.02248 1.72256 A14 1.71642 0.00018 0.00000 0.01635 0.01658 1.73300 A15 1.66307 -0.00130 0.00000 -0.02534 -0.02530 1.63777 A16 2.09357 -0.00069 0.00000 -0.01168 -0.01211 2.08146 A17 2.09878 -0.00030 0.00000 0.00094 0.00117 2.09995 A18 2.01369 0.00020 0.00000 0.00482 0.00492 2.01861 A19 2.06414 -0.00015 0.00000 0.00346 0.00334 2.06748 A20 2.10598 -0.00008 0.00000 -0.00659 -0.00681 2.09916 A21 2.09462 0.00001 0.00000 -0.00354 -0.00382 2.09080 A22 2.06414 -0.00015 0.00000 0.00346 0.00334 2.06748 A23 2.09462 0.00001 0.00000 -0.00354 -0.00382 2.09080 A24 2.10598 -0.00008 0.00000 -0.00659 -0.00681 2.09916 A25 1.70008 0.00292 0.00000 0.02261 0.02248 1.72256 A26 1.71642 0.00018 0.00000 0.01635 0.01658 1.73300 A27 1.66307 -0.00130 0.00000 -0.02534 -0.02530 1.63777 A28 2.09357 -0.00069 0.00000 -0.01168 -0.01211 2.08146 A29 2.09878 -0.00030 0.00000 0.00094 0.00117 2.09995 A30 2.01369 0.00020 0.00000 0.00482 0.00492 2.01861 A31 1.87862 0.00009 0.00000 -0.00033 -0.00036 1.87826 A32 1.92197 -0.00001 0.00000 -0.00741 -0.00716 1.91481 A33 1.96756 -0.00039 0.00000 -0.00012 -0.00031 1.96725 A34 1.84412 -0.00013 0.00000 -0.00039 -0.00045 1.84367 A35 1.90926 0.00015 0.00000 -0.00233 -0.00216 1.90709 A36 1.93721 0.00030 0.00000 0.01025 0.01012 1.94733 A37 2.15145 0.00000 0.00000 0.00511 0.00493 2.15638 A38 1.96756 -0.00039 0.00000 -0.00012 -0.00031 1.96725 A39 1.92197 -0.00001 0.00000 -0.00741 -0.00716 1.91481 A40 1.87862 0.00009 0.00000 -0.00033 -0.00036 1.87826 A41 1.93721 0.00030 0.00000 0.01025 0.01011 1.94733 A42 1.90926 0.00015 0.00000 -0.00233 -0.00216 1.90709 A43 1.84412 -0.00013 0.00000 -0.00039 -0.00045 1.84367 A44 2.15145 0.00000 0.00000 0.00511 0.00493 2.15638 A45 1.87000 0.00008 0.00000 -0.00301 -0.00316 1.86684 A46 1.87000 0.00008 0.00000 -0.00301 -0.00316 1.86684 A47 1.87259 0.00166 0.00000 0.00328 0.00294 1.87553 A48 1.90546 -0.00011 0.00000 0.01089 0.01094 1.91640 A49 1.90587 0.00048 0.00000 0.01019 0.01011 1.91598 A50 1.90546 -0.00011 0.00000 0.01089 0.01094 1.91640 A51 1.90587 0.00048 0.00000 0.01019 0.01011 1.91598 A52 1.96628 -0.00221 0.00000 -0.04332 -0.04329 1.92299 A53 1.06655 -0.00019 0.00000 -0.00782 -0.00790 1.05865 A54 1.81110 -0.00015 0.00000 -0.00277 -0.00276 1.80834 A55 1.81110 -0.00015 0.00000 -0.00277 -0.00276 1.80834 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -1.78492 -0.00053 0.00000 0.01260 0.01257 -1.77235 D3 1.95133 0.00209 0.00000 0.03281 0.03263 1.98396 D4 1.78492 0.00053 0.00000 -0.01260 -0.01257 1.77235 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -2.54694 0.00262 0.00000 0.02021 0.02007 -2.52687 D7 -1.95133 -0.00209 0.00000 -0.03281 -0.03263 -1.98396 D8 2.54694 -0.00262 0.00000 -0.02021 -0.02007 2.52687 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 0.99972 -0.00104 0.00000 -0.01175 -0.01161 0.98810 D11 3.12669 -0.00097 0.00000 -0.01418 -0.01385 3.11284 D12 -1.12055 -0.00101 0.00000 -0.01167 -0.01144 -1.13198 D13 -1.29048 0.00100 0.00000 0.02568 0.02573 -1.26475 D14 0.83649 0.00107 0.00000 0.02326 0.02349 0.85998 D15 2.87244 0.00103 0.00000 0.02576 0.02591 2.89834 D16 3.01402 -0.00118 0.00000 -0.00076 -0.00084 3.01318 D17 -1.14220 -0.00111 0.00000 -0.00318 -0.00307 -1.14527 D18 0.89375 -0.00115 0.00000 -0.00067 -0.00066 0.89309 D19 0.04873 0.00057 0.00000 0.02684 0.02686 0.07558 D20 -1.94276 0.00021 0.00000 0.01921 0.01914 -1.92362 D21 2.70246 -0.00289 0.00000 -0.00998 -0.01050 2.69197 D22 -0.99972 0.00104 0.00000 0.01175 0.01161 -0.98810 D23 -3.12669 0.00097 0.00000 0.01418 0.01385 -3.11284 D24 1.12055 0.00101 0.00000 0.01167 0.01144 1.13198 D25 1.29048 -0.00100 0.00000 -0.02568 -0.02573 1.26475 D26 -0.83649 -0.00107 0.00000 -0.02326 -0.02349 -0.85998 D27 -2.87244 -0.00103 0.00000 -0.02576 -0.02591 -2.89834 D28 -3.01402 0.00118 0.00000 0.00076 0.00084 -3.01318 D29 1.14220 0.00111 0.00000 0.00318 0.00307 1.14527 D30 -0.89375 0.00115 0.00000 0.00067 0.00066 -0.89309 D31 -0.04873 -0.00057 0.00000 -0.02684 -0.02686 -0.07558 D32 1.94276 -0.00021 0.00000 -0.01921 -0.01914 1.92362 D33 -2.70246 0.00289 0.00000 0.00998 0.01050 -2.69197 D34 1.14849 -0.00144 0.00000 -0.00815 -0.00827 1.14022 D35 -1.78794 -0.00026 0.00000 0.02884 0.02883 -1.75911 D36 2.96558 0.00042 0.00000 0.02218 0.02189 2.98747 D37 0.02915 0.00160 0.00000 0.05917 0.05899 0.08814 D38 -0.60675 -0.00163 0.00000 0.00763 0.00751 -0.59924 D39 2.74001 -0.00045 0.00000 0.04462 0.04460 2.78461 D40 -1.20030 -0.00110 0.00000 -0.01962 -0.01940 -1.21970 D41 0.97359 -0.00100 0.00000 -0.01193 -0.01184 0.96175 D42 2.97578 -0.00111 0.00000 -0.01641 -0.01627 2.95952 D43 0.57579 0.00147 0.00000 -0.00838 -0.00826 0.56754 D44 2.74969 0.00157 0.00000 -0.00069 -0.00070 2.74898 D45 -1.53131 0.00147 0.00000 -0.00517 -0.00512 -1.53643 D46 -2.97775 -0.00069 0.00000 -0.02615 -0.02614 -3.00389 D47 -0.80386 -0.00059 0.00000 -0.01846 -0.01859 -0.82245 D48 1.19833 -0.00070 0.00000 -0.02295 -0.02301 1.17532 D49 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D50 -2.93781 0.00118 0.00000 0.03712 0.03728 -2.90053 D51 2.93781 -0.00118 0.00000 -0.03712 -0.03728 2.90053 D52 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D53 -1.14849 0.00144 0.00000 0.00815 0.00827 -1.14022 D54 -2.96558 -0.00042 0.00000 -0.02218 -0.02189 -2.98747 D55 0.60675 0.00163 0.00000 -0.00763 -0.00751 0.59924 D56 1.78794 0.00026 0.00000 -0.02884 -0.02883 1.75911 D57 -0.02915 -0.00160 0.00000 -0.05917 -0.05899 -0.08814 D58 -2.74001 0.00045 0.00000 -0.04462 -0.04460 -2.78461 D59 -2.97578 0.00111 0.00000 0.01641 0.01627 -2.95952 D60 -0.97359 0.00100 0.00000 0.01193 0.01184 -0.96175 D61 1.20030 0.00110 0.00000 0.01962 0.01940 1.21970 D62 1.53131 -0.00147 0.00000 0.00517 0.00512 1.53643 D63 -2.74969 -0.00157 0.00000 0.00069 0.00070 -2.74898 D64 -0.57579 -0.00147 0.00000 0.00838 0.00826 -0.56754 D65 -1.19833 0.00070 0.00000 0.02295 0.02301 -1.17532 D66 0.80386 0.00059 0.00000 0.01846 0.01859 0.82245 D67 2.97775 0.00069 0.00000 0.02615 0.02614 3.00389 D68 1.74719 0.00017 0.00000 0.02733 0.02737 1.77456 D69 -2.51202 0.00020 0.00000 0.02310 0.02321 -2.48880 D70 -0.44406 0.00046 0.00000 0.02550 0.02573 -0.41833 D71 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D72 -2.16552 0.00007 0.00000 0.00200 0.00191 -2.16361 D73 2.08949 -0.00004 0.00000 -0.00208 -0.00213 2.08736 D74 -2.08949 0.00004 0.00000 0.00208 0.00213 -2.08736 D75 2.02817 0.00011 0.00000 0.00408 0.00404 2.03222 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 2.16552 -0.00007 0.00000 -0.00200 -0.00191 2.16361 D78 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D79 -2.02817 -0.00011 0.00000 -0.00408 -0.00404 -2.03221 D80 0.48450 -0.00060 0.00000 -0.03150 -0.03148 0.45301 D81 -1.23146 -0.00048 0.00000 -0.02844 -0.02844 -1.25990 D82 -1.74719 -0.00017 0.00000 -0.02733 -0.02737 -1.77456 D83 0.44406 -0.00046 0.00000 -0.02550 -0.02573 0.41833 D84 2.51202 -0.00020 0.00000 -0.02310 -0.02321 2.48880 D85 -0.48450 0.00060 0.00000 0.03150 0.03148 -0.45301 D86 1.23146 0.00048 0.00000 0.02844 0.02844 1.25990 D87 -0.07772 -0.00102 0.00000 -0.04305 -0.04322 -0.12094 D88 1.98515 -0.00028 0.00000 -0.02239 -0.02241 1.96274 D89 -2.14130 -0.00278 0.00000 -0.06251 -0.06257 -2.20387 D90 0.07772 0.00102 0.00000 0.04305 0.04322 0.12094 D91 -1.98515 0.00028 0.00000 0.02239 0.02241 -1.96274 D92 2.14130 0.00278 0.00000 0.06251 0.06257 2.20387 D93 -0.47024 -0.00106 0.00000 -0.01263 -0.01268 -0.48292 D94 -1.57191 -0.00082 0.00000 -0.00367 -0.00364 -1.57555 D95 1.57191 0.00082 0.00000 0.00367 0.00364 1.57555 D96 0.47024 0.00106 0.00000 0.01263 0.01268 0.48292 D97 -2.59076 -0.00012 0.00000 -0.00448 -0.00452 -2.59528 D98 2.59076 0.00012 0.00000 0.00448 0.00452 2.59528 Item Value Threshold Converged? Maximum Force 0.005755 0.000450 NO RMS Force 0.001409 0.000300 NO Maximum Displacement 0.117804 0.001800 NO RMS Displacement 0.027485 0.001200 NO Predicted change in Energy=-1.624658D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.731422 -0.693874 -1.002808 2 6 0 0.731422 0.693874 -1.002808 3 6 0 -1.170008 1.364000 0.115031 4 6 0 -2.111587 0.703527 -0.658509 5 6 0 -2.111587 -0.703527 -0.658509 6 6 0 -1.170008 -1.364000 0.115031 7 1 0 0.455079 -1.351310 -1.809819 8 1 0 -2.677095 1.244267 -1.414888 9 1 0 -2.677095 -1.244266 -1.414888 10 1 0 -1.061516 -2.443011 0.015406 11 1 0 -1.061516 2.443011 0.015406 12 1 0 0.455079 1.351310 -1.809819 13 6 0 -0.721190 -0.779127 1.438128 14 1 0 -1.410758 -1.141743 2.213035 15 1 0 0.261920 -1.181989 1.705742 16 6 0 -0.721190 0.779127 1.438128 17 1 0 0.261920 1.181989 1.705742 18 1 0 -1.410758 1.141744 2.213036 19 8 0 1.797825 -1.148517 -0.231535 20 8 0 1.797825 1.148517 -0.231535 21 6 0 2.415284 0.000000 0.342021 22 1 0 2.263358 0.000000 1.429239 23 1 0 3.488935 0.000000 0.109414 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387747 0.000000 3 C 3.016596 2.305228 0.000000 4 C 3.186531 2.863798 1.386059 0.000000 5 C 2.863798 3.186531 2.399918 1.407055 0.000000 6 C 2.305227 3.016595 2.728000 2.399918 1.386059 7 H 1.076965 2.215944 3.703899 3.483626 2.886679 8 H 3.942612 3.477173 2.150883 1.088259 2.164673 9 H 3.477173 3.942612 3.378612 2.164673 1.088259 10 H 2.703862 3.753856 3.809859 3.384895 2.140704 11 H 3.753856 2.703862 1.089018 2.140704 3.384895 12 H 2.215944 1.076965 2.519150 2.886679 3.483626 13 C 2.841746 3.199685 2.558323 2.920163 2.516904 14 H 3.889882 4.277859 3.276940 3.484530 2.988137 15 H 2.791941 3.327993 3.326085 3.844267 3.384102 16 C 3.199685 2.841746 1.514628 2.516904 2.920163 17 H 3.327993 2.791941 2.148001 3.384102 3.844267 18 H 4.277859 3.889881 2.123436 2.988137 3.484531 19 O 1.392400 2.264173 3.903958 4.346939 3.957756 20 O 2.264173 1.392400 2.995760 3.957756 4.346939 21 C 2.263938 2.263938 3.842700 4.689198 4.689198 22 H 2.956880 2.956880 3.921179 4.898345 4.898345 23 H 3.053256 3.053256 4.854512 5.696535 5.696535 6 7 8 9 10 6 C 0.000000 7 H 2.519150 0.000000 8 H 3.378612 4.086992 0.000000 9 H 2.150883 3.158788 2.488533 0.000000 10 H 1.089018 2.612148 4.272218 2.468364 0.000000 11 H 3.809859 4.475307 2.468364 4.272218 4.886021 12 H 3.703899 2.702619 3.158788 4.086992 4.475307 13 C 1.514628 3.501451 4.007416 3.490217 2.215506 14 H 2.123436 4.439440 4.523105 3.843949 2.577759 15 H 2.148001 3.524933 4.925734 4.287192 2.489758 16 C 2.558323 4.058513 3.490217 4.007416 3.538662 17 H 3.326085 4.337520 4.287192 4.925734 4.212997 18 H 3.276940 5.087241 3.843949 4.523105 4.219243 19 O 2.995760 2.082084 5.210628 4.629730 3.148417 20 O 3.903958 3.247011 4.629730 5.210628 4.597378 21 C 3.842700 3.209184 5.528766 5.528766 4.261821 22 H 3.921179 3.948089 5.834838 5.834838 4.361423 23 H 4.854511 3.835854 6.472374 6.472374 5.165631 11 12 13 14 15 11 H 0.000000 12 H 2.612148 0.000000 13 C 3.538662 4.058513 0.000000 14 H 4.219243 5.087241 1.098853 0.000000 15 H 4.212997 4.337520 1.095637 1.748376 0.000000 16 C 2.215506 3.501451 1.558254 2.183055 2.210000 17 H 2.489758 3.524932 2.210000 2.907737 2.363978 18 H 2.577759 4.439440 2.183055 2.283487 2.907737 19 O 4.597378 3.247011 3.044611 4.033730 2.472482 20 O 3.148417 2.082084 3.584553 4.638559 3.397544 21 C 4.261821 3.209184 3.412617 4.409407 2.809592 22 H 4.361423 3.948089 3.084582 3.926455 2.340792 23 H 5.165631 3.835854 4.483043 5.453054 3.789325 16 17 18 19 20 16 C 0.000000 17 H 1.095637 0.000000 18 H 1.098853 1.748376 0.000000 19 O 3.584553 3.397544 4.638559 0.000000 20 O 3.044611 2.472482 4.033730 2.297034 0.000000 21 C 3.412617 2.809592 4.409407 1.424540 1.424540 22 H 3.084582 2.340792 3.926455 2.072193 2.072193 23 H 4.483043 3.789325 5.453054 2.072484 2.072484 21 22 23 21 C 0.000000 22 H 1.097781 0.000000 23 H 1.098559 1.801105 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.747778 -0.693874 -0.982793 2 6 0 0.747778 0.693874 -0.982793 3 6 0 -1.183543 1.364000 0.082571 4 6 0 -2.103592 0.703527 -0.716456 5 6 0 -2.103592 -0.703527 -0.716456 6 6 0 -1.183543 -1.364000 0.082571 7 1 0 0.493632 -1.351310 -1.797067 8 1 0 -2.648180 1.244266 -1.488034 9 1 0 -2.648180 -1.244267 -1.488034 10 1 0 -1.072364 -2.443011 -0.014046 11 1 0 -1.072364 2.443011 -0.014047 12 1 0 0.493632 1.351309 -1.797067 13 6 0 -0.771116 -0.779127 1.417459 14 1 0 -1.481640 -1.141743 2.173198 15 1 0 0.204299 -1.181989 1.711888 16 6 0 -0.771115 0.779127 1.417459 17 1 0 0.204300 1.181989 1.711888 18 1 0 -1.481640 1.141744 2.173198 19 8 0 1.792666 -1.148517 -0.182614 20 8 0 1.792666 1.148517 -0.182614 21 6 0 2.394191 0.000000 0.407632 22 1 0 2.212557 0.000000 1.490283 23 1 0 3.473808 0.000000 0.204505 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9097658 1.0247921 0.9593773 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 652.1165871652 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.01D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex2\Exo_fromScratch\F_TSTfromIRC_TS_B3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.000000 0.005303 0.000000 Ang= 0.61 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.488546752 A.U. after 13 cycles NFock= 13 Conv=0.20D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000533319 -0.001379911 0.001107545 2 6 -0.000533318 0.001379912 0.001107544 3 6 0.000989744 0.000058321 -0.000512340 4 6 -0.001320216 -0.000251344 -0.000001697 5 6 -0.001320216 0.000251346 -0.000001697 6 6 0.000989740 -0.000058325 -0.000512339 7 1 0.000290456 0.000356829 -0.000552312 8 1 -0.000001781 -0.000008959 -0.000053482 9 1 -0.000001781 0.000008959 -0.000053482 10 1 -0.000296393 -0.000081830 0.000328599 11 1 -0.000296393 0.000081830 0.000328599 12 1 0.000290456 -0.000356829 -0.000552312 13 6 -0.000470314 0.000035998 0.000447835 14 1 0.000004855 0.000012684 0.000041802 15 1 -0.000232513 -0.000223272 -0.000409382 16 6 -0.000470320 -0.000035991 0.000447846 17 1 -0.000232517 0.000223266 -0.000409386 18 1 0.000004852 -0.000012683 0.000041803 19 8 0.001351502 0.000041582 -0.000356311 20 8 0.001351502 -0.000041582 -0.000356314 21 6 0.000131954 0.000000000 -0.000640931 22 1 0.000254477 0.000000000 0.000344979 23 1 0.000049542 0.000000000 0.000215434 ------------------------------------------------------------------- Cartesian Forces: Max 0.001379912 RMS 0.000542972 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001012243 RMS 0.000248910 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.04111 0.00052 0.00057 0.00208 0.00369 Eigenvalues --- 0.00736 0.01368 0.01421 0.01492 0.01528 Eigenvalues --- 0.01783 0.01977 0.02290 0.02353 0.02509 Eigenvalues --- 0.02902 0.03107 0.03311 0.03319 0.03726 Eigenvalues --- 0.04128 0.04286 0.04727 0.05037 0.05276 Eigenvalues --- 0.05293 0.05448 0.05470 0.06221 0.06463 Eigenvalues --- 0.08232 0.08347 0.08869 0.09356 0.11190 Eigenvalues --- 0.11771 0.12154 0.12716 0.15483 0.16226 Eigenvalues --- 0.16912 0.18888 0.23043 0.23906 0.25520 Eigenvalues --- 0.26043 0.27575 0.28249 0.29813 0.30385 Eigenvalues --- 0.30983 0.32069 0.33289 0.33977 0.35163 Eigenvalues --- 0.35184 0.36041 0.36145 0.38803 0.38924 Eigenvalues --- 0.40705 0.40977 0.43200 Eigenvectors required to have negative eigenvalues: R2 R5 D8 D6 D33 1 -0.55808 -0.55808 -0.17998 0.17998 0.14543 D21 R1 D4 D2 D38 1 -0.14543 0.13255 0.11202 -0.11202 -0.10535 RFO step: Lambda0=3.113559839D-06 Lambda=-2.23767144D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00856822 RMS(Int)= 0.00007656 Iteration 2 RMS(Cart)= 0.00006852 RMS(Int)= 0.00004348 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004348 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62246 0.00089 0.00000 0.00197 0.00205 2.62451 R2 4.35625 0.00064 0.00000 0.02342 0.02344 4.37969 R3 2.03517 0.00012 0.00000 0.00058 0.00058 2.03575 R4 2.63125 0.00053 0.00000 0.00103 0.00110 2.63235 R5 4.35625 0.00064 0.00000 0.02342 0.02344 4.37969 R6 2.03517 0.00012 0.00000 0.00058 0.00058 2.03575 R7 2.63125 0.00053 0.00000 0.00103 0.00110 2.63235 R8 2.61927 0.00101 0.00000 0.00046 0.00046 2.61973 R9 2.05795 0.00002 0.00000 0.00010 0.00010 2.05805 R10 2.86223 0.00009 0.00000 0.00074 0.00071 2.86294 R11 2.65895 -0.00009 0.00000 0.00189 0.00189 2.66083 R12 2.05651 0.00003 0.00000 0.00010 0.00010 2.05661 R13 2.61927 0.00101 0.00000 0.00046 0.00046 2.61973 R14 2.05651 0.00003 0.00000 0.00010 0.00010 2.05661 R15 2.05795 0.00002 0.00000 0.00010 0.00010 2.05805 R16 2.86223 0.00009 0.00000 0.00074 0.00071 2.86294 R17 2.07653 0.00002 0.00000 0.00012 0.00012 2.07666 R18 2.07045 0.00016 0.00000 -0.00019 -0.00024 2.07021 R19 2.94467 -0.00003 0.00000 0.00035 0.00032 2.94500 R20 4.42346 0.00052 0.00000 -0.00011 -0.00012 4.42333 R21 2.07045 0.00016 0.00000 -0.00019 -0.00024 2.07021 R22 2.07653 0.00002 0.00000 0.00012 0.00012 2.07666 R23 4.42345 0.00052 0.00000 -0.00011 -0.00012 4.42333 R24 2.69199 -0.00013 0.00000 0.00079 0.00076 2.69275 R25 2.69199 -0.00013 0.00000 0.00079 0.00076 2.69275 R26 2.07451 0.00027 0.00000 0.00175 0.00178 2.07629 R27 2.07598 0.00000 0.00000 -0.00088 -0.00088 2.07510 A1 1.86575 -0.00010 0.00000 -0.00144 -0.00145 1.86430 A2 2.22743 -0.00024 0.00000 -0.00794 -0.00794 2.21948 A3 1.90341 -0.00017 0.00000 -0.00080 -0.00091 1.90250 A4 1.54505 0.00016 0.00000 -0.00002 -0.00006 1.54500 A5 1.84232 0.00054 0.00000 0.01948 0.01951 1.86183 A6 1.99574 0.00010 0.00000 -0.00079 -0.00085 1.99488 A7 1.86575 -0.00010 0.00000 -0.00144 -0.00145 1.86430 A8 2.22743 -0.00024 0.00000 -0.00794 -0.00794 2.21948 A9 1.90341 -0.00017 0.00000 -0.00080 -0.00092 1.90250 A10 1.54505 0.00016 0.00000 -0.00002 -0.00006 1.54500 A11 1.84232 0.00054 0.00000 0.01948 0.01951 1.86183 A12 1.99574 0.00010 0.00000 -0.00079 -0.00085 1.99488 A13 1.72256 0.00058 0.00000 0.00439 0.00440 1.72696 A14 1.73300 0.00002 0.00000 0.00629 0.00629 1.73929 A15 1.63777 -0.00025 0.00000 -0.00361 -0.00363 1.63414 A16 2.08146 -0.00005 0.00000 -0.00066 -0.00070 2.08076 A17 2.09995 -0.00011 0.00000 -0.00061 -0.00061 2.09934 A18 2.01861 0.00000 0.00000 -0.00183 -0.00182 2.01679 A19 2.06748 -0.00010 0.00000 0.00026 0.00026 2.06774 A20 2.09916 0.00008 0.00000 0.00009 0.00009 2.09926 A21 2.09080 0.00001 0.00000 -0.00064 -0.00064 2.09016 A22 2.06748 -0.00010 0.00000 0.00026 0.00026 2.06774 A23 2.09080 0.00001 0.00000 -0.00064 -0.00064 2.09016 A24 2.09916 0.00008 0.00000 0.00009 0.00009 2.09926 A25 1.72256 0.00058 0.00000 0.00439 0.00440 1.72696 A26 1.73300 0.00002 0.00000 0.00629 0.00629 1.73929 A27 1.63777 -0.00025 0.00000 -0.00361 -0.00363 1.63414 A28 2.08146 -0.00005 0.00000 -0.00066 -0.00070 2.08076 A29 2.09995 -0.00011 0.00000 -0.00061 -0.00061 2.09934 A30 2.01861 0.00000 0.00000 -0.00183 -0.00182 2.01679 A31 1.87826 -0.00003 0.00000 0.00159 0.00160 1.87986 A32 1.91481 0.00000 0.00000 -0.00492 -0.00495 1.90987 A33 1.96725 0.00007 0.00000 0.00050 0.00050 1.96775 A34 1.84367 0.00003 0.00000 0.00027 0.00029 1.84395 A35 1.90709 0.00000 0.00000 0.00004 0.00003 1.90712 A36 1.94733 -0.00006 0.00000 0.00253 0.00253 1.94986 A37 2.15638 0.00021 0.00000 -0.00159 -0.00161 2.15477 A38 1.96725 0.00007 0.00000 0.00050 0.00050 1.96775 A39 1.91481 0.00000 0.00000 -0.00492 -0.00495 1.90987 A40 1.87826 -0.00003 0.00000 0.00159 0.00160 1.87986 A41 1.94733 -0.00006 0.00000 0.00253 0.00253 1.94986 A42 1.90709 0.00000 0.00000 0.00004 0.00003 1.90712 A43 1.84367 0.00003 0.00000 0.00027 0.00029 1.84395 A44 2.15638 0.00021 0.00000 -0.00159 -0.00161 2.15477 A45 1.86684 -0.00004 0.00000 -0.00115 -0.00137 1.86546 A46 1.86684 -0.00004 0.00000 -0.00115 -0.00137 1.86546 A47 1.87553 0.00038 0.00000 -0.00166 -0.00189 1.87364 A48 1.91640 -0.00023 0.00000 0.00259 0.00270 1.91910 A49 1.91598 -0.00005 0.00000 -0.00022 -0.00018 1.91579 A50 1.91640 -0.00023 0.00000 0.00259 0.00270 1.91910 A51 1.91598 -0.00005 0.00000 -0.00022 -0.00018 1.91579 A52 1.92299 0.00018 0.00000 -0.00303 -0.00309 1.91990 A53 1.05865 -0.00018 0.00000 0.00263 0.00262 1.06128 A54 1.80834 0.00013 0.00000 0.01431 0.01427 1.82261 A55 1.80834 0.00013 0.00000 0.01431 0.01427 1.82261 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -1.77235 -0.00001 0.00000 0.00496 0.00498 -1.76738 D3 1.98396 0.00049 0.00000 0.02153 0.02154 2.00550 D4 1.77235 0.00001 0.00000 -0.00496 -0.00498 1.76738 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -2.52687 0.00050 0.00000 0.01656 0.01656 -2.51031 D7 -1.98396 -0.00049 0.00000 -0.02153 -0.02154 -2.00550 D8 2.52687 -0.00050 0.00000 -0.01656 -0.01656 2.51031 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 0.98810 -0.00011 0.00000 -0.00178 -0.00178 0.98632 D11 3.11284 0.00001 0.00000 0.00055 0.00057 3.11341 D12 -1.13198 -0.00004 0.00000 -0.00111 -0.00110 -1.13308 D13 -1.26475 0.00010 0.00000 0.00701 0.00702 -1.25774 D14 0.85998 0.00022 0.00000 0.00934 0.00937 0.86935 D15 2.89834 0.00017 0.00000 0.00768 0.00770 2.90604 D16 3.01318 -0.00010 0.00000 0.00588 0.00586 3.01904 D17 -1.14527 0.00002 0.00000 0.00821 0.00821 -1.13706 D18 0.89309 -0.00003 0.00000 0.00655 0.00654 0.89963 D19 0.07558 0.00013 0.00000 0.02401 0.02402 0.09960 D20 -1.92362 0.00006 0.00000 0.01618 0.01612 -1.90750 D21 2.69197 -0.00041 0.00000 0.00707 0.00704 2.69900 D22 -0.98810 0.00011 0.00000 0.00178 0.00178 -0.98632 D23 -3.11284 -0.00001 0.00000 -0.00055 -0.00057 -3.11341 D24 1.13198 0.00004 0.00000 0.00111 0.00110 1.13308 D25 1.26475 -0.00010 0.00000 -0.00701 -0.00702 1.25774 D26 -0.85998 -0.00022 0.00000 -0.00934 -0.00937 -0.86935 D27 -2.89834 -0.00017 0.00000 -0.00768 -0.00770 -2.90604 D28 -3.01318 0.00010 0.00000 -0.00588 -0.00586 -3.01904 D29 1.14527 -0.00002 0.00000 -0.00821 -0.00821 1.13706 D30 -0.89309 0.00003 0.00000 -0.00655 -0.00654 -0.89963 D31 -0.07558 -0.00013 0.00000 -0.02401 -0.02402 -0.09960 D32 1.92362 -0.00006 0.00000 -0.01618 -0.01612 1.90750 D33 -2.69197 0.00041 0.00000 -0.00707 -0.00704 -2.69900 D34 1.14022 -0.00022 0.00000 -0.00129 -0.00129 1.13893 D35 -1.75911 -0.00012 0.00000 0.00013 0.00012 -1.75899 D36 2.98747 0.00015 0.00000 0.00874 0.00873 2.99620 D37 0.08814 0.00025 0.00000 0.01015 0.01014 0.09828 D38 -0.59924 -0.00025 0.00000 0.00044 0.00044 -0.59880 D39 2.78461 -0.00015 0.00000 0.00185 0.00185 2.78647 D40 -1.21970 -0.00022 0.00000 -0.00319 -0.00320 -1.22289 D41 0.96175 -0.00025 0.00000 -0.00327 -0.00329 0.95846 D42 2.95952 -0.00023 0.00000 -0.00461 -0.00462 2.95490 D43 0.56754 0.00029 0.00000 -0.00037 -0.00037 0.56717 D44 2.74898 0.00025 0.00000 -0.00045 -0.00046 2.74853 D45 -1.53643 0.00027 0.00000 -0.00179 -0.00179 -1.53823 D46 -3.00389 -0.00011 0.00000 -0.00811 -0.00811 -3.01200 D47 -0.82245 -0.00014 0.00000 -0.00819 -0.00820 -0.83064 D48 1.17532 -0.00012 0.00000 -0.00953 -0.00953 1.16579 D49 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D50 -2.90053 0.00009 0.00000 0.00130 0.00130 -2.89923 D51 2.90053 -0.00009 0.00000 -0.00130 -0.00130 2.89923 D52 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D53 -1.14022 0.00022 0.00000 0.00129 0.00129 -1.13893 D54 -2.98747 -0.00015 0.00000 -0.00874 -0.00873 -2.99620 D55 0.59924 0.00025 0.00000 -0.00044 -0.00044 0.59880 D56 1.75911 0.00012 0.00000 -0.00013 -0.00012 1.75899 D57 -0.08814 -0.00025 0.00000 -0.01015 -0.01014 -0.09828 D58 -2.78461 0.00015 0.00000 -0.00185 -0.00185 -2.78647 D59 -2.95952 0.00023 0.00000 0.00461 0.00462 -2.95490 D60 -0.96175 0.00025 0.00000 0.00327 0.00329 -0.95846 D61 1.21970 0.00022 0.00000 0.00319 0.00320 1.22289 D62 1.53643 -0.00027 0.00000 0.00179 0.00179 1.53823 D63 -2.74898 -0.00025 0.00000 0.00045 0.00046 -2.74853 D64 -0.56754 -0.00029 0.00000 0.00037 0.00037 -0.56717 D65 -1.17532 0.00012 0.00000 0.00953 0.00953 -1.16579 D66 0.82245 0.00014 0.00000 0.00819 0.00820 0.83064 D67 3.00389 0.00011 0.00000 0.00811 0.00811 3.01200 D68 1.77456 0.00015 0.00000 0.00488 0.00485 1.77941 D69 -2.48880 0.00013 0.00000 0.00450 0.00448 -2.48432 D70 -0.41833 0.00011 0.00000 0.00607 0.00604 -0.41229 D71 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D72 -2.16361 0.00000 0.00000 0.00418 0.00421 -2.15939 D73 2.08736 0.00000 0.00000 0.00234 0.00236 2.08972 D74 -2.08736 0.00000 0.00000 -0.00234 -0.00236 -2.08972 D75 2.03222 0.00000 0.00000 0.00184 0.00186 2.03407 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 2.16361 0.00000 0.00000 -0.00419 -0.00421 2.15939 D78 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D79 -2.03221 0.00000 0.00000 -0.00184 -0.00186 -2.03407 D80 0.45301 -0.00014 0.00000 -0.00676 -0.00673 0.44628 D81 -1.25990 -0.00019 0.00000 -0.01614 -0.01615 -1.27605 D82 -1.77456 -0.00015 0.00000 -0.00488 -0.00485 -1.77941 D83 0.41833 -0.00011 0.00000 -0.00607 -0.00604 0.41229 D84 2.48880 -0.00013 0.00000 -0.00450 -0.00448 2.48432 D85 -0.45301 0.00014 0.00000 0.00676 0.00673 -0.44628 D86 1.25990 0.00019 0.00000 0.01614 0.01615 1.27605 D87 -0.12094 -0.00025 0.00000 -0.03843 -0.03845 -0.15939 D88 1.96274 -0.00043 0.00000 -0.03483 -0.03479 1.92795 D89 -2.20387 -0.00038 0.00000 -0.03707 -0.03702 -2.24089 D90 0.12094 0.00025 0.00000 0.03843 0.03845 0.15939 D91 -1.96274 0.00043 0.00000 0.03483 0.03479 -1.92795 D92 2.20387 0.00038 0.00000 0.03707 0.03702 2.24089 D93 -0.48292 -0.00017 0.00000 0.00293 0.00307 -0.47985 D94 -1.57555 -0.00002 0.00000 -0.00401 -0.00401 -1.57956 D95 1.57555 0.00002 0.00000 0.00401 0.00401 1.57956 D96 0.48292 0.00017 0.00000 -0.00293 -0.00307 0.47985 D97 -2.59528 -0.00007 0.00000 0.00347 0.00354 -2.59174 D98 2.59528 0.00007 0.00000 -0.00347 -0.00354 2.59174 Item Value Threshold Converged? Maximum Force 0.001012 0.000450 NO RMS Force 0.000249 0.000300 YES Maximum Displacement 0.043335 0.001800 NO RMS Displacement 0.008554 0.001200 NO Predicted change in Energy=-1.121890D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.739918 -0.694416 -1.000911 2 6 0 0.739918 0.694416 -1.000911 3 6 0 -1.176647 1.364932 0.116501 4 6 0 -2.119051 0.704026 -0.656099 5 6 0 -2.119051 -0.704026 -0.656099 6 6 0 -1.176647 -1.364932 0.116501 7 1 0 0.460714 -1.345239 -1.812692 8 1 0 -2.684586 1.244186 -1.412949 9 1 0 -2.684586 -1.244186 -1.412949 10 1 0 -1.074677 -2.445096 0.022030 11 1 0 -1.074677 2.445096 0.022030 12 1 0 0.460714 1.345239 -1.812692 13 6 0 -0.726392 -0.779212 1.439164 14 1 0 -1.413333 -1.141877 2.216472 15 1 0 0.257016 -1.184605 1.701283 16 6 0 -0.726392 0.779212 1.439164 17 1 0 0.257016 1.184605 1.701283 18 1 0 -1.413333 1.141877 2.216472 19 8 0 1.820757 -1.148044 -0.248314 20 8 0 1.820757 1.148044 -0.248314 21 6 0 2.426974 0.000000 0.339016 22 1 0 2.256789 0.000000 1.424481 23 1 0 3.504557 0.000000 0.127770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388832 0.000000 3 C 3.027003 2.317633 0.000000 4 C 3.201287 2.879703 1.386302 0.000000 5 C 2.879703 3.201287 2.401172 1.408052 0.000000 6 C 2.317633 3.027003 2.729864 2.401172 1.386302 7 H 1.077272 2.212948 3.707798 3.491759 2.898973 8 H 3.956663 3.492742 2.151204 1.088313 2.165221 9 H 3.492742 3.956663 3.379438 2.165221 1.088313 10 H 2.721037 3.767718 3.812563 3.386376 2.140537 11 H 3.767718 2.721037 1.089071 2.140537 3.386376 12 H 2.212948 1.077272 2.530439 2.898973 3.491759 13 C 2.848020 3.205559 2.559203 2.920552 2.516998 14 H 3.897212 4.284859 3.278717 3.486698 2.990221 15 H 2.788428 3.326524 3.326719 3.843159 3.381405 16 C 3.205559 2.848020 1.515003 2.516998 2.920552 17 H 3.326524 2.788428 2.144630 3.381405 3.843159 18 H 4.284859 3.897212 2.125006 2.990220 3.486698 19 O 1.392980 2.264790 3.928431 4.372475 3.985665 20 O 2.264790 1.392980 3.027302 3.985665 4.372475 21 C 2.263576 2.263576 3.859875 4.706617 4.706617 22 H 2.943745 2.943745 3.919481 4.896166 4.896166 23 H 3.065838 3.065838 4.876150 5.721457 5.721457 6 7 8 9 10 6 C 0.000000 7 H 2.530439 0.000000 8 H 3.379438 4.093633 0.000000 9 H 2.151204 3.172210 2.488372 0.000000 10 H 1.089071 2.633118 4.273380 2.468432 0.000000 11 H 3.812563 4.482217 2.468432 4.273380 4.890191 12 H 3.707798 2.690479 3.172210 4.093633 4.482217 13 C 1.515003 3.507730 4.007894 3.490741 2.214664 14 H 2.125006 4.448322 4.525713 3.846980 2.574615 15 H 2.144630 3.523537 4.924479 4.284275 2.486389 16 C 2.559203 4.061659 3.490741 4.007894 3.539171 17 H 3.326719 4.334700 4.284275 4.924479 4.215213 18 H 3.278717 5.092343 3.846980 4.525713 4.218606 19 O 3.027302 2.082278 5.232328 4.654432 3.184174 20 O 3.928431 3.242446 4.654432 5.232328 4.622475 21 C 3.859875 3.210248 5.544856 5.544856 4.282585 22 H 3.919481 3.938888 5.832341 5.832341 4.363946 23 H 4.876150 3.852278 6.498254 6.498254 5.192211 11 12 13 14 15 11 H 0.000000 12 H 2.633118 0.000000 13 C 3.539171 4.061659 0.000000 14 H 4.218606 5.092343 1.098919 0.000000 15 H 4.215213 4.334700 1.095509 1.748517 0.000000 16 C 2.214664 3.507730 1.558425 2.183273 2.211872 17 H 2.486389 3.523537 2.211872 2.909983 2.369210 18 H 2.574615 4.448322 2.183273 2.283753 2.909983 19 O 4.622475 3.242446 3.077594 4.066269 2.499510 20 O 3.184174 2.082278 3.612459 4.666716 3.418693 21 C 4.282585 3.210248 3.429462 4.424554 2.822725 22 H 4.363946 3.938888 3.083303 3.924401 2.340726 23 H 5.192211 3.852278 4.497539 5.463717 3.798125 16 17 18 19 20 16 C 0.000000 17 H 1.095509 0.000000 18 H 1.098919 1.748517 0.000000 19 O 3.612459 3.418693 4.666716 0.000000 20 O 3.077594 2.499510 4.066269 2.296088 0.000000 21 C 3.429462 2.822725 4.424554 1.424942 1.424942 22 H 3.083303 2.340727 3.924401 2.075180 2.075180 23 H 4.497539 3.798125 5.463717 2.072348 2.072348 21 22 23 21 C 0.000000 22 H 1.098725 0.000000 23 H 1.098094 1.799552 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.758170 -0.694416 -0.974421 2 6 0 0.758170 0.694416 -0.974421 3 6 0 -1.194039 1.364932 0.079479 4 6 0 -2.110576 0.704026 -0.723638 5 6 0 -2.110576 -0.704026 -0.723638 6 6 0 -1.194039 -1.364932 0.079480 7 1 0 0.505763 -1.345239 -1.794929 8 1 0 -2.650963 1.244186 -1.498644 9 1 0 -2.650963 -1.244186 -1.498644 10 1 0 -1.089024 -2.445096 -0.011594 11 1 0 -1.089024 2.445096 -0.011594 12 1 0 0.505763 1.345239 -1.794929 13 6 0 -0.787442 -0.779212 1.416208 14 1 0 -1.499527 -1.141877 2.170550 15 1 0 0.186832 -1.184605 1.710465 16 6 0 -0.787442 0.779212 1.416208 17 1 0 0.186832 1.184605 1.710465 18 1 0 -1.499527 1.141877 2.170550 19 8 0 1.813724 -1.148044 -0.186752 20 8 0 1.813724 1.148044 -0.186752 21 6 0 2.400336 0.000000 0.420159 22 1 0 2.194613 0.000000 1.499453 23 1 0 3.484272 0.000000 0.244397 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9093585 1.0139450 0.9497344 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.6373268203 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex2\Exo_fromScratch\F_TSTfromIRC_TS_B3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000000 0.002110 0.000000 Ang= -0.24 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.488665596 A.U. after 10 cycles NFock= 10 Conv=0.10D-07 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000282293 0.000243496 0.000052803 2 6 0.000282300 -0.000243496 0.000052801 3 6 -0.000352315 -0.000045904 -0.000026048 4 6 0.000040213 0.000063952 0.000006793 5 6 0.000040208 -0.000063951 0.000006793 6 6 -0.000352308 0.000045902 -0.000026051 7 1 -0.000051253 -0.000006487 0.000046024 8 1 -0.000015866 0.000007273 0.000024660 9 1 -0.000015866 -0.000007273 0.000024661 10 1 0.000034583 0.000006078 0.000011372 11 1 0.000034585 -0.000006079 0.000011371 12 1 -0.000051254 0.000006487 0.000046026 13 6 0.000000443 0.000014142 0.000015487 14 1 -0.000023639 0.000003201 -0.000048299 15 1 0.000009758 0.000089276 0.000076736 16 6 0.000000439 -0.000014144 0.000015483 17 1 0.000009764 -0.000089273 0.000076740 18 1 -0.000023637 -0.000003202 -0.000048301 19 8 0.000163122 0.000156895 0.000209715 20 8 0.000163120 -0.000156896 0.000209713 21 6 0.000090393 0.000000001 -0.000598594 22 1 -0.000194843 0.000000000 -0.000111121 23 1 -0.000070241 0.000000000 -0.000028766 ------------------------------------------------------------------- Cartesian Forces: Max 0.000598594 RMS 0.000132454 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000321358 RMS 0.000061743 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.04201 0.00052 0.00118 0.00208 0.00369 Eigenvalues --- 0.00704 0.01368 0.01400 0.01492 0.01500 Eigenvalues --- 0.01823 0.01977 0.02289 0.02364 0.02508 Eigenvalues --- 0.02904 0.03107 0.03306 0.03318 0.03725 Eigenvalues --- 0.04102 0.04285 0.04725 0.05029 0.05274 Eigenvalues --- 0.05284 0.05447 0.05485 0.06209 0.06462 Eigenvalues --- 0.08226 0.08326 0.08867 0.09323 0.11185 Eigenvalues --- 0.11770 0.12150 0.12713 0.15476 0.16218 Eigenvalues --- 0.16905 0.18875 0.22982 0.23903 0.25514 Eigenvalues --- 0.26024 0.27569 0.28222 0.29809 0.30385 Eigenvalues --- 0.30982 0.32065 0.33283 0.33971 0.35163 Eigenvalues --- 0.35183 0.36041 0.36144 0.38802 0.38924 Eigenvalues --- 0.40703 0.40970 0.43201 Eigenvectors required to have negative eigenvalues: R2 R5 D6 D8 D21 1 -0.56335 -0.56335 0.17300 -0.17300 -0.14700 D33 R1 D4 D2 D55 1 0.14700 0.13292 0.11389 -0.11389 0.10520 RFO step: Lambda0=2.372707121D-06 Lambda=-7.92745524D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00185857 RMS(Int)= 0.00000309 Iteration 2 RMS(Cart)= 0.00000251 RMS(Int)= 0.00000165 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000165 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62451 -0.00016 0.00000 0.00068 0.00068 2.62519 R2 4.37969 0.00024 0.00000 -0.00238 -0.00238 4.37731 R3 2.03575 -0.00002 0.00000 0.00002 0.00002 2.03577 R4 2.63235 -0.00001 0.00000 -0.00017 -0.00017 2.63218 R5 4.37969 0.00024 0.00000 -0.00238 -0.00238 4.37731 R6 2.03575 -0.00002 0.00000 0.00002 0.00002 2.03577 R7 2.63235 -0.00001 0.00000 -0.00017 -0.00017 2.63218 R8 2.61973 -0.00006 0.00000 0.00042 0.00042 2.62016 R9 2.05805 0.00000 0.00000 0.00001 0.00001 2.05806 R10 2.86294 -0.00004 0.00000 0.00027 0.00027 2.86321 R11 2.66083 0.00001 0.00000 -0.00050 -0.00050 2.66034 R12 2.05661 -0.00001 0.00000 -0.00002 -0.00002 2.05659 R13 2.61973 -0.00006 0.00000 0.00042 0.00042 2.62016 R14 2.05661 -0.00001 0.00000 -0.00002 -0.00002 2.05659 R15 2.05805 0.00000 0.00000 0.00001 0.00001 2.05806 R16 2.86294 -0.00004 0.00000 0.00027 0.00027 2.86321 R17 2.07666 -0.00002 0.00000 -0.00007 -0.00007 2.07658 R18 2.07021 0.00002 0.00000 0.00003 0.00003 2.07024 R19 2.94500 -0.00014 0.00000 -0.00043 -0.00044 2.94456 R20 4.42333 0.00003 0.00000 0.01168 0.01169 4.43502 R21 2.07021 0.00002 0.00000 0.00003 0.00003 2.07024 R22 2.07666 -0.00002 0.00000 -0.00007 -0.00007 2.07658 R23 4.42333 0.00003 0.00000 0.01168 0.01169 4.43502 R24 2.69275 -0.00032 0.00000 -0.00112 -0.00112 2.69163 R25 2.69275 -0.00032 0.00000 -0.00112 -0.00112 2.69163 R26 2.07629 0.00007 0.00000 -0.00014 -0.00014 2.07615 R27 2.07510 -0.00006 0.00000 -0.00017 -0.00017 2.07493 A1 1.86430 -0.00002 0.00000 -0.00005 -0.00005 1.86425 A2 2.21948 0.00003 0.00000 -0.00101 -0.00101 2.21847 A3 1.90250 -0.00002 0.00000 -0.00026 -0.00026 1.90224 A4 1.54500 -0.00007 0.00000 -0.00032 -0.00032 1.54468 A5 1.86183 0.00011 0.00000 0.00299 0.00299 1.86482 A6 1.99488 -0.00001 0.00000 -0.00015 -0.00015 1.99473 A7 1.86430 -0.00002 0.00000 -0.00005 -0.00005 1.86425 A8 2.21948 0.00003 0.00000 -0.00101 -0.00101 2.21847 A9 1.90250 -0.00002 0.00000 -0.00026 -0.00026 1.90224 A10 1.54500 -0.00007 0.00000 -0.00032 -0.00032 1.54468 A11 1.86183 0.00011 0.00000 0.00299 0.00299 1.86482 A12 1.99488 -0.00001 0.00000 -0.00015 -0.00015 1.99473 A13 1.72696 0.00007 0.00000 0.00045 0.00046 1.72742 A14 1.73929 -0.00002 0.00000 0.00046 0.00046 1.73975 A15 1.63414 -0.00006 0.00000 0.00084 0.00084 1.63499 A16 2.08076 -0.00001 0.00000 -0.00005 -0.00005 2.08072 A17 2.09934 0.00002 0.00000 -0.00032 -0.00032 2.09902 A18 2.01679 -0.00001 0.00000 -0.00041 -0.00041 2.01639 A19 2.06774 -0.00002 0.00000 -0.00022 -0.00022 2.06752 A20 2.09926 0.00001 0.00000 0.00009 0.00009 2.09935 A21 2.09016 0.00002 0.00000 0.00029 0.00029 2.09045 A22 2.06774 -0.00002 0.00000 -0.00022 -0.00022 2.06752 A23 2.09016 0.00002 0.00000 0.00029 0.00029 2.09045 A24 2.09926 0.00001 0.00000 0.00009 0.00009 2.09935 A25 1.72696 0.00007 0.00000 0.00045 0.00046 1.72742 A26 1.73929 -0.00002 0.00000 0.00046 0.00046 1.73975 A27 1.63414 -0.00006 0.00000 0.00084 0.00084 1.63499 A28 2.08076 -0.00001 0.00000 -0.00005 -0.00005 2.08072 A29 2.09934 0.00002 0.00000 -0.00032 -0.00032 2.09902 A30 2.01679 -0.00001 0.00000 -0.00041 -0.00041 2.01639 A31 1.87986 -0.00001 0.00000 -0.00021 -0.00021 1.87966 A32 1.90987 0.00000 0.00000 0.00061 0.00061 1.91048 A33 1.96775 0.00000 0.00000 -0.00017 -0.00017 1.96759 A34 1.84395 0.00003 0.00000 0.00037 0.00037 1.84432 A35 1.90712 -0.00001 0.00000 0.00026 0.00027 1.90739 A36 1.94986 -0.00001 0.00000 -0.00082 -0.00082 1.94904 A37 2.15477 0.00002 0.00000 0.00106 0.00105 2.15582 A38 1.96775 0.00000 0.00000 -0.00017 -0.00017 1.96759 A39 1.90987 0.00000 0.00000 0.00061 0.00061 1.91048 A40 1.87986 -0.00001 0.00000 -0.00021 -0.00021 1.87966 A41 1.94986 -0.00001 0.00000 -0.00082 -0.00082 1.94904 A42 1.90712 -0.00001 0.00000 0.00026 0.00027 1.90739 A43 1.84395 0.00003 0.00000 0.00037 0.00037 1.84432 A44 2.15477 0.00002 0.00000 0.00106 0.00105 2.15582 A45 1.86546 -0.00006 0.00000 -0.00001 -0.00001 1.86545 A46 1.86546 -0.00006 0.00000 -0.00001 -0.00001 1.86545 A47 1.87364 0.00017 0.00000 0.00068 0.00068 1.87431 A48 1.91910 -0.00013 0.00000 -0.00111 -0.00111 1.91799 A49 1.91579 -0.00001 0.00000 0.00038 0.00038 1.91617 A50 1.91910 -0.00013 0.00000 -0.00111 -0.00111 1.91799 A51 1.91579 -0.00001 0.00000 0.00038 0.00038 1.91617 A52 1.91990 0.00011 0.00000 0.00079 0.00079 1.92069 A53 1.06128 -0.00005 0.00000 -0.00403 -0.00402 1.05725 A54 1.82261 0.00011 0.00000 0.00107 0.00107 1.82368 A55 1.82261 0.00011 0.00000 0.00107 0.00107 1.82368 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -1.76738 0.00010 0.00000 0.00093 0.00093 -1.76645 D3 2.00550 0.00011 0.00000 0.00334 0.00334 2.00884 D4 1.76738 -0.00010 0.00000 -0.00093 -0.00093 1.76645 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -2.51031 0.00001 0.00000 0.00241 0.00241 -2.50790 D7 -2.00550 -0.00011 0.00000 -0.00334 -0.00334 -2.00884 D8 2.51031 -0.00001 0.00000 -0.00241 -0.00241 2.50790 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 0.98632 0.00000 0.00000 0.00005 0.00005 0.98637 D11 3.11341 0.00001 0.00000 0.00027 0.00027 3.11369 D12 -1.13308 -0.00002 0.00000 0.00012 0.00012 -1.13297 D13 -1.25774 0.00000 0.00000 0.00126 0.00126 -1.25648 D14 0.86935 0.00001 0.00000 0.00148 0.00148 0.87083 D15 2.90604 -0.00002 0.00000 0.00132 0.00133 2.90737 D16 3.01904 0.00002 0.00000 0.00119 0.00119 3.02023 D17 -1.13706 0.00003 0.00000 0.00141 0.00141 -1.13565 D18 0.89963 0.00000 0.00000 0.00125 0.00125 0.90089 D19 0.09960 -0.00005 0.00000 -0.00048 -0.00048 0.09912 D20 -1.90750 -0.00008 0.00000 -0.00185 -0.00185 -1.90935 D21 2.69900 -0.00004 0.00000 -0.00289 -0.00289 2.69611 D22 -0.98632 0.00000 0.00000 -0.00005 -0.00005 -0.98637 D23 -3.11341 -0.00001 0.00000 -0.00027 -0.00027 -3.11369 D24 1.13308 0.00002 0.00000 -0.00012 -0.00012 1.13297 D25 1.25774 0.00000 0.00000 -0.00126 -0.00126 1.25648 D26 -0.86935 -0.00001 0.00000 -0.00148 -0.00148 -0.87083 D27 -2.90604 0.00002 0.00000 -0.00132 -0.00133 -2.90737 D28 -3.01904 -0.00002 0.00000 -0.00119 -0.00119 -3.02023 D29 1.13706 -0.00003 0.00000 -0.00141 -0.00141 1.13565 D30 -0.89963 0.00000 0.00000 -0.00125 -0.00125 -0.90089 D31 -0.09960 0.00005 0.00000 0.00048 0.00048 -0.09912 D32 1.90750 0.00008 0.00000 0.00185 0.00185 1.90935 D33 -2.69900 0.00004 0.00000 0.00289 0.00289 -2.69611 D34 1.13893 -0.00002 0.00000 -0.00015 -0.00015 1.13878 D35 -1.75899 -0.00003 0.00000 -0.00094 -0.00094 -1.75993 D36 2.99620 0.00000 0.00000 0.00067 0.00067 2.99687 D37 0.09828 -0.00001 0.00000 -0.00011 -0.00011 0.09817 D38 -0.59880 0.00001 0.00000 -0.00135 -0.00135 -0.60014 D39 2.78647 0.00000 0.00000 -0.00213 -0.00213 2.78433 D40 -1.22289 -0.00005 0.00000 0.00030 0.00030 -1.22259 D41 0.95846 -0.00006 0.00000 -0.00042 -0.00042 0.95804 D42 2.95490 -0.00003 0.00000 0.00022 0.00021 2.95511 D43 0.56717 0.00000 0.00000 0.00129 0.00129 0.56846 D44 2.74853 -0.00001 0.00000 0.00057 0.00056 2.74909 D45 -1.53823 0.00002 0.00000 0.00120 0.00120 -1.53702 D46 -3.01200 0.00001 0.00000 -0.00057 -0.00057 -3.01257 D47 -0.83064 -0.00001 0.00000 -0.00129 -0.00130 -0.83194 D48 1.16579 0.00002 0.00000 -0.00066 -0.00066 1.16513 D49 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D50 -2.89923 -0.00001 0.00000 -0.00075 -0.00075 -2.89998 D51 2.89923 0.00001 0.00000 0.00075 0.00075 2.89998 D52 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D53 -1.13893 0.00002 0.00000 0.00015 0.00015 -1.13878 D54 -2.99620 0.00000 0.00000 -0.00067 -0.00067 -2.99688 D55 0.59880 -0.00001 0.00000 0.00135 0.00135 0.60014 D56 1.75899 0.00003 0.00000 0.00094 0.00094 1.75993 D57 -0.09828 0.00001 0.00000 0.00011 0.00011 -0.09817 D58 -2.78647 0.00000 0.00000 0.00213 0.00213 -2.78433 D59 -2.95490 0.00003 0.00000 -0.00022 -0.00021 -2.95511 D60 -0.95846 0.00006 0.00000 0.00042 0.00042 -0.95804 D61 1.22289 0.00005 0.00000 -0.00030 -0.00030 1.22259 D62 1.53823 -0.00002 0.00000 -0.00120 -0.00120 1.53702 D63 -2.74853 0.00001 0.00000 -0.00057 -0.00056 -2.74909 D64 -0.56717 0.00000 0.00000 -0.00129 -0.00129 -0.56846 D65 -1.16579 -0.00002 0.00000 0.00066 0.00066 -1.16513 D66 0.83064 0.00001 0.00000 0.00129 0.00130 0.83194 D67 3.01200 -0.00001 0.00000 0.00057 0.00057 3.01257 D68 1.77941 -0.00005 0.00000 -0.00538 -0.00538 1.77402 D69 -2.48432 -0.00004 0.00000 -0.00513 -0.00513 -2.48945 D70 -0.41229 -0.00004 0.00000 -0.00503 -0.00503 -0.41732 D71 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D72 -2.15939 0.00001 0.00000 -0.00005 -0.00005 -2.15945 D73 2.08972 -0.00001 0.00000 -0.00018 -0.00018 2.08954 D74 -2.08972 0.00001 0.00000 0.00019 0.00019 -2.08954 D75 2.03407 0.00002 0.00000 0.00013 0.00013 2.03420 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 2.15939 -0.00001 0.00000 0.00005 0.00005 2.15945 D78 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D79 -2.03407 -0.00002 0.00000 -0.00013 -0.00013 -2.03420 D80 0.44628 0.00004 0.00000 0.00510 0.00509 0.45138 D81 -1.27605 -0.00002 0.00000 0.00512 0.00512 -1.27093 D82 -1.77941 0.00005 0.00000 0.00538 0.00538 -1.77402 D83 0.41229 0.00004 0.00000 0.00503 0.00503 0.41732 D84 2.48432 0.00004 0.00000 0.00513 0.00513 2.48945 D85 -0.44628 -0.00004 0.00000 -0.00510 -0.00509 -0.45138 D86 1.27605 0.00002 0.00000 -0.00512 -0.00512 1.27093 D87 -0.15939 0.00006 0.00000 0.00069 0.00069 -0.15871 D88 1.92795 -0.00007 0.00000 -0.00088 -0.00088 1.92707 D89 -2.24089 -0.00002 0.00000 -0.00037 -0.00037 -2.24126 D90 0.15939 -0.00006 0.00000 -0.00069 -0.00069 0.15871 D91 -1.92795 0.00007 0.00000 0.00088 0.00088 -1.92707 D92 2.24089 0.00002 0.00000 0.00037 0.00037 2.24126 D93 -0.47985 -0.00003 0.00000 -0.00168 -0.00168 -0.48153 D94 -1.57956 -0.00002 0.00000 0.00219 0.00219 -1.57737 D95 1.57956 0.00002 0.00000 -0.00219 -0.00219 1.57737 D96 0.47985 0.00003 0.00000 0.00168 0.00168 0.48153 D97 -2.59174 -0.00001 0.00000 -0.00194 -0.00193 -2.59367 D98 2.59174 0.00001 0.00000 0.00194 0.00193 2.59367 Item Value Threshold Converged? Maximum Force 0.000321 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.009827 0.001800 NO RMS Displacement 0.001858 0.001200 NO Predicted change in Energy=-2.777293D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.740038 -0.694595 -0.998760 2 6 0 0.740038 0.694595 -0.998760 3 6 0 -1.176492 1.364640 0.116385 4 6 0 -2.118810 0.703895 -0.656861 5 6 0 -2.118810 -0.703895 -0.656862 6 6 0 -1.176492 -1.364639 0.116385 7 1 0 0.460572 -1.344554 -1.811159 8 1 0 -2.684468 1.244328 -1.413409 9 1 0 -2.684468 -1.244327 -1.413409 10 1 0 -1.074766 -2.444886 0.022536 11 1 0 -1.074766 2.444886 0.022536 12 1 0 0.460572 1.344554 -1.811159 13 6 0 -0.728487 -0.779097 1.440052 14 1 0 -1.416848 -1.142024 2.215925 15 1 0 0.254779 -1.183659 1.704039 16 6 0 -0.728487 0.779097 1.440052 17 1 0 0.254779 1.183659 1.704039 18 1 0 -1.416847 1.142024 2.215925 19 8 0 1.822754 -1.147851 -0.248807 20 8 0 1.822754 1.147851 -0.248807 21 6 0 2.430298 0.000000 0.336085 22 1 0 2.261573 0.000000 1.421702 23 1 0 3.507345 0.000000 0.122570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389190 0.000000 3 C 3.026067 2.316375 0.000000 4 C 3.200887 2.879235 1.386527 0.000000 5 C 2.879234 3.200887 2.400981 1.407790 0.000000 6 C 2.316375 3.026067 2.729279 2.400981 1.386527 7 H 1.077284 2.212741 3.706094 3.490238 2.897595 8 H 3.957094 3.493047 2.151450 1.088302 2.165157 9 H 3.493047 3.957094 3.379493 2.165157 1.088302 10 H 2.720308 3.767347 3.812039 3.386212 2.140715 11 H 3.767347 2.720308 1.089077 2.140715 3.386212 12 H 2.212741 1.077284 2.528993 2.897595 3.490237 13 C 2.848071 3.205642 2.558986 2.920498 2.517081 14 H 3.896992 4.284802 3.278598 3.486125 2.989584 15 H 2.789226 3.326926 3.326110 3.843258 3.382004 16 C 3.205641 2.848071 1.515144 2.517081 2.920498 17 H 3.326926 2.789226 2.145212 3.382004 3.843258 18 H 4.284802 3.896992 2.124947 2.989584 3.486126 19 O 1.392891 2.264799 3.929561 4.373946 3.987422 20 O 2.264799 1.392891 3.029165 3.987422 4.373946 21 C 2.263019 2.263019 3.862570 4.709119 4.709119 22 H 2.942137 2.942137 3.922548 4.899352 4.899352 23 H 3.065588 3.065588 4.878586 5.723338 5.723338 6 7 8 9 10 6 C 0.000000 7 H 2.528993 0.000000 8 H 3.379493 4.092895 0.000000 9 H 2.151450 3.171676 2.488655 0.000000 10 H 1.089077 2.632571 4.273567 2.468688 0.000000 11 H 3.812039 4.481022 2.468688 4.273567 4.889772 12 H 3.706094 2.689109 3.171676 4.092895 4.481022 13 C 1.515144 3.507702 4.007785 3.490636 2.214523 14 H 2.124947 4.447823 4.524776 3.845698 2.573990 15 H 2.145212 3.524891 4.924710 4.285013 2.487134 16 C 2.558986 4.061297 3.490636 4.007785 3.538831 17 H 3.326110 4.334839 4.285013 4.924710 4.214437 18 H 3.278598 5.091678 3.845698 4.524776 4.218281 19 O 3.029165 2.082109 5.233915 4.656249 3.186150 20 O 3.929561 3.241692 4.656249 5.233915 4.623528 21 C 3.862569 3.209097 5.547064 5.547064 4.285003 22 H 3.922548 3.937363 5.835198 5.835198 4.366497 23 H 4.878586 3.850969 6.499702 6.499702 5.194537 11 12 13 14 15 11 H 0.000000 12 H 2.632571 0.000000 13 C 3.538831 4.061296 0.000000 14 H 4.218281 5.091678 1.098879 0.000000 15 H 4.214437 4.334839 1.095524 1.748741 0.000000 16 C 2.214523 3.507702 1.558194 2.183237 2.211089 17 H 2.487134 3.524891 2.211089 2.909495 2.367318 18 H 2.573990 4.447823 2.183237 2.284047 2.909495 19 O 4.623528 3.241693 3.081730 4.070622 2.504683 20 O 3.186150 2.082109 3.615828 4.670488 3.421710 21 C 4.285004 3.209097 3.435646 4.431540 2.829352 22 H 4.366497 3.937363 3.089950 3.932657 2.346910 23 H 5.194537 3.850969 4.503890 5.471199 3.805427 16 17 18 19 20 16 C 0.000000 17 H 1.095524 0.000000 18 H 1.098879 1.748741 0.000000 19 O 3.615828 3.421709 4.670488 0.000000 20 O 3.081730 2.504683 4.070622 2.295702 0.000000 21 C 3.435646 2.829352 4.431540 1.424349 1.424349 22 H 3.089950 2.346910 3.932657 2.073819 2.073819 23 H 4.503890 3.805427 5.471199 2.072035 2.072035 21 22 23 21 C 0.000000 22 H 1.098650 0.000000 23 H 1.098006 1.799914 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.758494 -0.694595 -0.971792 2 6 0 0.758494 0.694595 -0.971792 3 6 0 -1.194282 1.364640 0.078588 4 6 0 -2.110195 0.703895 -0.725761 5 6 0 -2.110195 -0.703895 -0.725761 6 6 0 -1.194282 -1.364640 0.078588 7 1 0 0.506373 -1.344555 -1.793089 8 1 0 -2.650217 1.244327 -1.500815 9 1 0 -2.650217 -1.244328 -1.500815 10 1 0 -1.089472 -2.444886 -0.011803 11 1 0 -1.089473 2.444886 -0.011803 12 1 0 0.506372 1.344554 -1.793089 13 6 0 -0.790827 -0.779097 1.416507 14 1 0 -1.504768 -1.142024 2.168909 15 1 0 0.183053 -1.183659 1.713253 16 6 0 -0.790827 0.779097 1.416507 17 1 0 0.183053 1.183659 1.713253 18 1 0 -1.504768 1.142024 2.168909 19 8 0 1.815506 -1.147851 -0.186025 20 8 0 1.815506 1.147851 -0.186025 21 6 0 2.403135 0.000000 0.418872 22 1 0 2.198173 0.000000 1.498235 23 1 0 3.486723 0.000000 0.241522 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100650 1.0129568 0.9488532 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.5602324370 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex2\Exo_fromScratch\F_TSTfromIRC_TS_B3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000344 0.000000 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.488668688 A.U. after 9 cycles NFock= 9 Conv=0.26D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000054072 0.000130799 -0.000034408 2 6 0.000054058 -0.000130798 -0.000034403 3 6 -0.000103851 -0.000010235 0.000023170 4 6 0.000033067 0.000052769 0.000004846 5 6 0.000033074 -0.000052769 0.000004849 6 6 -0.000103860 0.000010236 0.000023173 7 1 -0.000023247 -0.000017795 0.000031736 8 1 -0.000004864 0.000004413 0.000008068 9 1 -0.000004864 -0.000004413 0.000008067 10 1 0.000028233 0.000005800 -0.000014080 11 1 0.000028230 -0.000005800 -0.000014078 12 1 -0.000023243 0.000017795 0.000031733 13 6 0.000006370 -0.000002263 -0.000035746 14 1 -0.000012035 -0.000000334 -0.000006352 15 1 -0.000003388 0.000010258 0.000046713 16 6 0.000006372 0.000002262 -0.000035743 17 1 -0.000003390 -0.000010258 0.000046712 18 1 -0.000012035 0.000000334 -0.000006352 19 8 -0.000012232 -0.000069929 -0.000020446 20 8 -0.000012230 0.000069928 -0.000020448 21 6 0.000095439 0.000000000 -0.000002985 22 1 -0.000016569 0.000000000 0.000010706 23 1 -0.000003109 0.000000000 -0.000014732 ------------------------------------------------------------------- Cartesian Forces: Max 0.000130799 RMS 0.000039444 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000049819 RMS 0.000012893 Search for a saddle point. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.04019 0.00052 0.00103 0.00208 0.00369 Eigenvalues --- 0.00462 0.01368 0.01439 0.01478 0.01492 Eigenvalues --- 0.01811 0.01977 0.02289 0.02358 0.02508 Eigenvalues --- 0.02905 0.03107 0.03310 0.03318 0.03725 Eigenvalues --- 0.04103 0.04284 0.04725 0.05000 0.05274 Eigenvalues --- 0.05287 0.05447 0.05478 0.06161 0.06462 Eigenvalues --- 0.08225 0.08321 0.08875 0.09331 0.11185 Eigenvalues --- 0.11771 0.12150 0.12713 0.15477 0.16190 Eigenvalues --- 0.16905 0.18892 0.23026 0.23904 0.25515 Eigenvalues --- 0.26022 0.27565 0.28223 0.29801 0.30385 Eigenvalues --- 0.30981 0.32063 0.33287 0.33982 0.35163 Eigenvalues --- 0.35184 0.36041 0.36145 0.38802 0.38924 Eigenvalues --- 0.40703 0.40977 0.43195 Eigenvectors required to have negative eigenvalues: R5 R2 D8 D6 D33 1 -0.56667 -0.56667 -0.16924 0.16924 0.14592 D21 R1 D2 D4 D38 1 -0.14592 0.13202 -0.11787 0.11786 -0.10462 RFO step: Lambda0=2.265367754D-07 Lambda=-9.79878339D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00115324 RMS(Int)= 0.00000151 Iteration 2 RMS(Cart)= 0.00000118 RMS(Int)= 0.00000073 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000073 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62519 -0.00005 0.00000 0.00005 0.00005 2.62524 R2 4.37731 0.00004 0.00000 -0.00167 -0.00167 4.37564 R3 2.03577 -0.00001 0.00000 -0.00002 -0.00002 2.03575 R4 2.63218 0.00002 0.00000 0.00005 0.00005 2.63223 R5 4.37731 0.00004 0.00000 -0.00168 -0.00168 4.37564 R6 2.03577 -0.00001 0.00000 -0.00002 -0.00002 2.03575 R7 2.63218 0.00002 0.00000 0.00005 0.00005 2.63223 R8 2.62016 -0.00004 0.00000 0.00018 0.00018 2.62034 R9 2.05806 0.00000 0.00000 -0.00001 -0.00001 2.05804 R10 2.86321 -0.00001 0.00000 -0.00006 -0.00006 2.86315 R11 2.66034 0.00003 0.00000 -0.00006 -0.00006 2.66027 R12 2.05659 0.00000 0.00000 -0.00001 -0.00001 2.05659 R13 2.62016 -0.00004 0.00000 0.00018 0.00018 2.62033 R14 2.05659 0.00000 0.00000 -0.00001 -0.00001 2.05659 R15 2.05806 0.00000 0.00000 -0.00001 -0.00001 2.05804 R16 2.86321 -0.00001 0.00000 -0.00006 -0.00006 2.86315 R17 2.07658 0.00000 0.00000 0.00002 0.00002 2.07660 R18 2.07024 0.00002 0.00000 0.00003 0.00003 2.07027 R19 2.94456 -0.00001 0.00000 -0.00007 -0.00007 2.94449 R20 4.43502 0.00001 0.00000 0.00851 0.00851 4.44352 R21 2.07024 0.00002 0.00000 0.00003 0.00003 2.07027 R22 2.07658 0.00000 0.00000 0.00002 0.00002 2.07660 R23 4.43502 0.00001 0.00000 0.00851 0.00851 4.44352 R24 2.69163 0.00003 0.00000 0.00033 0.00033 2.69196 R25 2.69163 0.00003 0.00000 0.00033 0.00033 2.69196 R26 2.07615 0.00005 0.00000 0.00002 0.00002 2.07617 R27 2.07493 0.00000 0.00000 -0.00001 -0.00001 2.07492 A1 1.86425 0.00000 0.00000 0.00006 0.00006 1.86431 A2 2.21847 0.00001 0.00000 -0.00002 -0.00002 2.21845 A3 1.90224 0.00002 0.00000 0.00009 0.00009 1.90233 A4 1.54468 -0.00002 0.00000 -0.00051 -0.00051 1.54417 A5 1.86482 0.00000 0.00000 0.00073 0.00073 1.86556 A6 1.99473 -0.00002 0.00000 -0.00021 -0.00021 1.99452 A7 1.86425 0.00000 0.00000 0.00006 0.00006 1.86431 A8 2.21847 0.00001 0.00000 -0.00002 -0.00002 2.21845 A9 1.90224 0.00002 0.00000 0.00009 0.00009 1.90233 A10 1.54468 -0.00002 0.00000 -0.00051 -0.00051 1.54417 A11 1.86482 0.00000 0.00000 0.00073 0.00073 1.86556 A12 1.99473 -0.00002 0.00000 -0.00021 -0.00021 1.99452 A13 1.72742 0.00000 0.00000 -0.00005 -0.00005 1.72737 A14 1.73975 -0.00001 0.00000 -0.00049 -0.00049 1.73926 A15 1.63499 0.00000 0.00000 0.00091 0.00091 1.63590 A16 2.08072 0.00000 0.00000 0.00014 0.00014 2.08086 A17 2.09902 0.00000 0.00000 -0.00034 -0.00034 2.09868 A18 2.01639 0.00000 0.00000 0.00003 0.00003 2.01642 A19 2.06752 0.00000 0.00000 -0.00012 -0.00012 2.06740 A20 2.09935 0.00000 0.00000 0.00004 0.00004 2.09939 A21 2.09045 0.00001 0.00000 0.00009 0.00009 2.09054 A22 2.06752 0.00000 0.00000 -0.00012 -0.00012 2.06740 A23 2.09045 0.00001 0.00000 0.00009 0.00009 2.09054 A24 2.09935 0.00000 0.00000 0.00004 0.00004 2.09939 A25 1.72742 0.00000 0.00000 -0.00005 -0.00005 1.72737 A26 1.73975 -0.00001 0.00000 -0.00049 -0.00049 1.73926 A27 1.63499 0.00000 0.00000 0.00091 0.00091 1.63590 A28 2.08072 0.00000 0.00000 0.00014 0.00014 2.08086 A29 2.09902 0.00000 0.00000 -0.00033 -0.00034 2.09868 A30 2.01639 0.00000 0.00000 0.00003 0.00003 2.01642 A31 1.87966 -0.00001 0.00000 -0.00025 -0.00025 1.87940 A32 1.91048 0.00001 0.00000 0.00063 0.00063 1.91111 A33 1.96759 0.00000 0.00000 -0.00006 -0.00006 1.96753 A34 1.84432 0.00000 0.00000 -0.00007 -0.00007 1.84425 A35 1.90739 0.00000 0.00000 -0.00011 -0.00011 1.90727 A36 1.94904 -0.00001 0.00000 -0.00014 -0.00014 1.94889 A37 2.15582 0.00001 0.00000 0.00002 0.00002 2.15584 A38 1.96759 0.00000 0.00000 -0.00006 -0.00006 1.96753 A39 1.91048 0.00001 0.00000 0.00063 0.00063 1.91111 A40 1.87966 -0.00001 0.00000 -0.00025 -0.00025 1.87940 A41 1.94904 -0.00001 0.00000 -0.00014 -0.00014 1.94889 A42 1.90739 0.00000 0.00000 -0.00011 -0.00011 1.90727 A43 1.84432 0.00000 0.00000 -0.00007 -0.00007 1.84425 A44 2.15582 0.00001 0.00000 0.00002 0.00002 2.15584 A45 1.86545 -0.00001 0.00000 0.00001 0.00000 1.86546 A46 1.86545 -0.00001 0.00000 0.00001 0.00001 1.86546 A47 1.87431 0.00000 0.00000 0.00000 0.00000 1.87431 A48 1.91799 -0.00001 0.00000 -0.00009 -0.00009 1.91790 A49 1.91617 0.00000 0.00000 -0.00002 -0.00002 1.91615 A50 1.91799 -0.00001 0.00000 -0.00009 -0.00009 1.91790 A51 1.91617 0.00000 0.00000 -0.00002 -0.00002 1.91615 A52 1.92069 0.00002 0.00000 0.00022 0.00022 1.92090 A53 1.05725 -0.00001 0.00000 -0.00239 -0.00239 1.05486 A54 1.82368 0.00001 0.00000 -0.00013 -0.00013 1.82354 A55 1.82368 0.00001 0.00000 -0.00013 -0.00013 1.82354 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -1.76645 0.00002 0.00000 0.00064 0.00064 -1.76581 D3 2.00884 0.00001 0.00000 0.00093 0.00093 2.00977 D4 1.76645 -0.00002 0.00000 -0.00064 -0.00064 1.76581 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -2.50790 -0.00001 0.00000 0.00029 0.00029 -2.50761 D7 -2.00884 -0.00001 0.00000 -0.00093 -0.00093 -2.00977 D8 2.50790 0.00001 0.00000 -0.00029 -0.00029 2.50761 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 0.98637 0.00000 0.00000 0.00013 0.00013 0.98650 D11 3.11369 0.00000 0.00000 0.00012 0.00012 3.11381 D12 -1.13297 0.00000 0.00000 0.00028 0.00028 -1.13269 D13 -1.25648 0.00000 0.00000 0.00033 0.00033 -1.25615 D14 0.87083 -0.00001 0.00000 0.00032 0.00032 0.87115 D15 2.90737 -0.00001 0.00000 0.00047 0.00047 2.90784 D16 3.02023 0.00002 0.00000 0.00062 0.00062 3.02085 D17 -1.13565 0.00002 0.00000 0.00062 0.00062 -1.13503 D18 0.90089 0.00002 0.00000 0.00077 0.00077 0.90166 D19 0.09912 0.00000 0.00000 -0.00063 -0.00063 0.09849 D20 -1.90935 -0.00001 0.00000 -0.00112 -0.00112 -1.91048 D21 2.69611 0.00002 0.00000 -0.00082 -0.00082 2.69529 D22 -0.98637 0.00000 0.00000 -0.00013 -0.00013 -0.98651 D23 -3.11369 0.00000 0.00000 -0.00012 -0.00012 -3.11381 D24 1.13297 0.00000 0.00000 -0.00028 -0.00028 1.13269 D25 1.25648 0.00000 0.00000 -0.00033 -0.00033 1.25615 D26 -0.87083 0.00001 0.00000 -0.00032 -0.00032 -0.87115 D27 -2.90737 0.00001 0.00000 -0.00047 -0.00047 -2.90784 D28 -3.02023 -0.00002 0.00000 -0.00062 -0.00062 -3.02085 D29 1.13565 -0.00002 0.00000 -0.00062 -0.00062 1.13503 D30 -0.90089 -0.00002 0.00000 -0.00077 -0.00077 -0.90166 D31 -0.09912 0.00000 0.00000 0.00063 0.00063 -0.09849 D32 1.90935 0.00001 0.00000 0.00112 0.00112 1.91048 D33 -2.69611 -0.00002 0.00000 0.00082 0.00082 -2.69529 D34 1.13878 0.00000 0.00000 0.00001 0.00001 1.13879 D35 -1.75993 0.00000 0.00000 -0.00006 -0.00006 -1.75999 D36 2.99687 -0.00001 0.00000 -0.00056 -0.00056 2.99632 D37 0.09817 -0.00001 0.00000 -0.00063 -0.00063 0.09754 D38 -0.60014 0.00000 0.00000 -0.00095 -0.00095 -0.60109 D39 2.78433 0.00000 0.00000 -0.00102 -0.00102 2.78331 D40 -1.22259 0.00000 0.00000 0.00048 0.00048 -1.22211 D41 0.95804 0.00000 0.00000 0.00073 0.00072 0.95876 D42 2.95511 0.00000 0.00000 0.00082 0.00082 2.95594 D43 0.56846 0.00000 0.00000 0.00091 0.00091 0.56937 D44 2.74909 0.00000 0.00000 0.00116 0.00116 2.75025 D45 -1.53702 0.00000 0.00000 0.00126 0.00126 -1.53577 D46 -3.01257 0.00001 0.00000 0.00057 0.00057 -3.01200 D47 -0.83194 0.00001 0.00000 0.00081 0.00081 -0.83113 D48 1.16513 0.00001 0.00000 0.00091 0.00091 1.16604 D49 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D50 -2.89998 0.00000 0.00000 -0.00006 -0.00006 -2.90004 D51 2.89998 0.00000 0.00000 0.00006 0.00006 2.90004 D52 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D53 -1.13878 0.00000 0.00000 -0.00001 -0.00001 -1.13879 D54 -2.99688 0.00001 0.00000 0.00056 0.00056 -2.99631 D55 0.60014 0.00000 0.00000 0.00095 0.00095 0.60109 D56 1.75993 0.00000 0.00000 0.00006 0.00006 1.75999 D57 -0.09817 0.00001 0.00000 0.00063 0.00063 -0.09754 D58 -2.78433 0.00000 0.00000 0.00102 0.00102 -2.78331 D59 -2.95511 0.00000 0.00000 -0.00082 -0.00082 -2.95594 D60 -0.95804 0.00000 0.00000 -0.00072 -0.00072 -0.95876 D61 1.22259 0.00000 0.00000 -0.00048 -0.00048 1.22211 D62 1.53702 0.00000 0.00000 -0.00126 -0.00126 1.53577 D63 -2.74909 0.00000 0.00000 -0.00116 -0.00116 -2.75024 D64 -0.56846 0.00000 0.00000 -0.00091 -0.00091 -0.56937 D65 -1.16513 -0.00001 0.00000 -0.00091 -0.00091 -1.16604 D66 0.83194 -0.00001 0.00000 -0.00081 -0.00081 0.83113 D67 3.01257 -0.00001 0.00000 -0.00057 -0.00057 3.01200 D68 1.77402 -0.00001 0.00000 -0.00331 -0.00331 1.77072 D69 -2.48945 -0.00001 0.00000 -0.00334 -0.00334 -2.49279 D70 -0.41732 -0.00001 0.00000 -0.00359 -0.00359 -0.42091 D71 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D72 -2.15945 -0.00001 0.00000 -0.00067 -0.00067 -2.16012 D73 2.08954 -0.00001 0.00000 -0.00043 -0.00043 2.08910 D74 -2.08954 0.00001 0.00000 0.00043 0.00043 -2.08911 D75 2.03420 0.00000 0.00000 -0.00024 -0.00024 2.03396 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 2.15945 0.00001 0.00000 0.00067 0.00067 2.16012 D78 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D79 -2.03420 0.00000 0.00000 0.00024 0.00024 -2.03396 D80 0.45138 0.00001 0.00000 0.00362 0.00361 0.45499 D81 -1.27093 0.00001 0.00000 0.00412 0.00412 -1.26681 D82 -1.77402 0.00001 0.00000 0.00331 0.00331 -1.77071 D83 0.41732 0.00001 0.00000 0.00359 0.00359 0.42091 D84 2.48945 0.00001 0.00000 0.00334 0.00334 2.49279 D85 -0.45138 -0.00001 0.00000 -0.00362 -0.00362 -0.45499 D86 1.27093 -0.00001 0.00000 -0.00412 -0.00412 1.26681 D87 -0.15871 0.00000 0.00000 0.00102 0.00102 -0.15769 D88 1.92707 -0.00002 0.00000 0.00086 0.00086 1.92792 D89 -2.24126 0.00000 0.00000 0.00106 0.00105 -2.24021 D90 0.15871 0.00000 0.00000 -0.00102 -0.00102 0.15769 D91 -1.92707 0.00002 0.00000 -0.00086 -0.00085 -1.92792 D92 2.24126 0.00000 0.00000 -0.00105 -0.00105 2.24021 D93 -0.48153 0.00001 0.00000 -0.00122 -0.00122 -0.48274 D94 -1.57737 0.00001 0.00000 0.00133 0.00133 -1.57605 D95 1.57737 -0.00001 0.00000 -0.00133 -0.00133 1.57605 D96 0.48153 -0.00001 0.00000 0.00122 0.00122 0.48274 D97 -2.59367 0.00000 0.00000 -0.00127 -0.00127 -2.59494 D98 2.59367 0.00000 0.00000 0.00127 0.00127 2.59494 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.006423 0.001800 NO RMS Displacement 0.001153 0.001200 YES Predicted change in Energy=-3.766680D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.739799 -0.694609 -0.998119 2 6 0 0.739799 0.694609 -0.998119 3 6 0 -1.176062 1.364525 0.116407 4 6 0 -2.118371 0.703878 -0.657104 5 6 0 -2.118371 -0.703878 -0.657104 6 6 0 -1.176063 -1.364526 0.116408 7 1 0 0.459884 -1.344544 -1.810366 8 1 0 -2.683916 1.244391 -1.413674 9 1 0 -2.683917 -1.244391 -1.413673 10 1 0 -1.073749 -2.444693 0.022381 11 1 0 -1.073748 2.444693 0.022380 12 1 0 0.459884 1.344544 -1.810366 13 6 0 -0.729572 -0.779079 1.440593 14 1 0 -1.419188 -1.141894 2.215421 15 1 0 0.253283 -1.183501 1.706387 16 6 0 -0.729572 0.779079 1.440593 17 1 0 0.253283 1.183500 1.706387 18 1 0 -1.419188 1.141894 2.215420 19 8 0 1.823134 -1.147993 -0.249089 20 8 0 1.823134 1.147994 -0.249089 21 6 0 2.431844 0.000000 0.334741 22 1 0 2.264954 0.000000 1.420651 23 1 0 3.508476 0.000000 0.119171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389217 0.000000 3 C 3.025347 2.315487 0.000000 4 C 3.200186 2.878456 1.386622 0.000000 5 C 2.878457 3.200186 2.400949 1.407756 0.000000 6 C 2.315489 3.025348 2.729051 2.400949 1.386622 7 H 1.077271 2.212745 3.705108 3.489046 2.896181 8 H 3.956543 3.492388 2.151558 1.088299 2.165177 9 H 3.492388 3.956543 3.379529 2.165177 1.088299 10 H 2.719039 3.766377 3.811752 3.386212 2.140881 11 H 3.766376 2.719038 1.089069 2.140881 3.386212 12 H 2.212745 1.077271 2.527681 2.896181 3.489046 13 C 2.848421 3.205951 2.558879 2.920318 2.516893 14 H 3.897195 4.284951 3.278278 3.485273 2.988664 15 H 2.791069 3.328415 3.326184 3.843569 3.382435 16 C 3.205951 2.848421 1.515113 2.516893 2.920318 17 H 3.328415 2.791069 2.145655 3.382435 3.843570 18 H 4.284951 3.897194 2.124742 2.988663 3.485272 19 O 1.392918 2.264916 3.929570 4.373942 3.987377 20 O 2.264916 1.392918 3.029134 3.987377 4.373942 21 C 2.263187 2.263187 3.863494 4.709953 4.709953 22 H 2.942622 2.942623 3.924738 4.901636 4.901637 23 H 3.065353 3.065353 4.879225 5.723587 5.723587 6 7 8 9 10 6 C 0.000000 7 H 2.527682 0.000000 8 H 3.379529 4.091873 0.000000 9 H 2.151558 3.170312 2.488782 0.000000 10 H 1.089069 2.630839 4.273668 2.468930 0.000000 11 H 3.811752 4.479877 2.468930 4.273668 4.889386 12 H 3.705110 2.689088 3.170312 4.091874 4.479878 13 C 1.515113 3.507604 4.007584 3.490389 2.214510 14 H 2.124742 4.447351 4.523740 3.844524 2.574109 15 H 2.145655 3.526495 4.925096 4.285513 2.487468 16 C 2.558879 4.061195 3.490389 4.007584 3.538713 17 H 3.326184 4.336040 4.285514 4.925097 4.214342 18 H 3.278277 5.091192 3.844524 4.523739 4.218099 19 O 3.029135 2.081987 5.233858 4.656078 3.185445 20 O 3.929571 3.241725 4.656077 5.233858 4.623097 21 C 3.863495 3.209036 5.547655 5.547655 4.285240 22 H 3.924739 3.937708 5.837227 5.837227 4.367908 23 H 4.879226 3.850302 6.499526 6.499527 5.194485 11 12 13 14 15 11 H 0.000000 12 H 2.630839 0.000000 13 C 3.538713 4.061196 0.000000 14 H 4.218099 5.091193 1.098892 0.000000 15 H 4.214342 4.336040 1.095539 1.748715 0.000000 16 C 2.214510 3.507604 1.558158 2.183132 2.210966 17 H 2.487468 3.526496 2.210966 2.909250 2.367001 18 H 2.574109 4.447351 2.183132 2.283788 2.909250 19 O 4.623096 3.241725 3.083412 4.072652 2.507903 20 O 3.185444 2.081987 3.617311 4.672263 3.424059 21 C 4.285239 3.209036 3.438666 4.435237 2.833410 22 H 4.367907 3.937708 3.094276 3.938081 2.351412 23 H 5.194484 3.850302 4.507124 5.475404 3.810014 16 17 18 19 20 16 C 0.000000 17 H 1.095539 0.000000 18 H 1.098892 1.748716 0.000000 19 O 3.617311 3.424059 4.672263 0.000000 20 O 3.083412 2.507903 4.072652 2.295987 0.000000 21 C 3.438666 2.833411 4.435237 1.424526 1.424526 22 H 3.094276 2.351412 3.938081 2.073915 2.073915 23 H 4.507124 3.810014 5.475405 2.072168 2.072168 21 22 23 21 C 0.000000 22 H 1.098660 0.000000 23 H 1.098001 1.800055 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.758511 -0.694608 -0.970853 2 6 0 0.758511 0.694609 -0.970852 3 6 0 -1.193988 1.364526 0.078166 4 6 0 -2.109566 0.703879 -0.726808 5 6 0 -2.109566 -0.703877 -0.726809 6 6 0 -1.193990 -1.364526 0.078165 7 1 0 0.506258 -1.344543 -1.792112 8 1 0 -2.649170 1.244392 -1.502093 9 1 0 -2.649171 -1.244390 -1.502094 10 1 0 -1.088551 -2.444693 -0.012345 11 1 0 -1.088549 2.444693 -0.012342 12 1 0 0.506259 1.344545 -1.792111 13 6 0 -0.792590 -0.779080 1.416709 14 1 0 -1.508046 -1.141895 2.167742 15 1 0 0.180701 -1.183502 1.715629 16 6 0 -0.792590 0.779078 1.416709 17 1 0 0.180701 1.183499 1.715631 18 1 0 -1.508046 1.141893 2.167743 19 8 0 1.815864 -1.147993 -0.185571 20 8 0 1.815864 1.147993 -0.185570 21 6 0 2.404457 0.000000 0.418535 22 1 0 2.200893 -0.000001 1.498172 23 1 0 3.487770 0.000000 0.239543 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100536 1.0126952 0.9486293 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.5228846447 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex2\Exo_fromScratch\F_TSTfromIRC_TS_B3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000190 0.000000 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.488668970 A.U. after 8 cycles NFock= 8 Conv=0.65D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002930 -0.000030620 0.000014902 2 6 -0.000002860 0.000030615 0.000014879 3 6 0.000012519 -0.000009073 -0.000002182 4 6 -0.000001809 -0.000011628 -0.000003741 5 6 -0.000001847 0.000011634 -0.000003751 6 6 0.000012567 0.000009060 -0.000002195 7 1 0.000002740 -0.000001954 -0.000001735 8 1 0.000000106 -0.000000870 -0.000000974 9 1 0.000000104 0.000000871 -0.000000973 10 1 -0.000002605 -0.000000355 -0.000003872 11 1 -0.000002592 0.000000352 -0.000003880 12 1 0.000002723 0.000001953 -0.000001720 13 6 -0.000006889 -0.000005941 0.000012006 14 1 0.000003472 0.000001327 0.000001181 15 1 0.000009226 -0.000005236 -0.000009150 16 6 -0.000006889 0.000005945 0.000011991 17 1 0.000009233 0.000005237 -0.000009145 18 1 0.000003471 -0.000001326 0.000001182 19 8 0.000014328 0.000052095 0.000017197 20 8 0.000014312 -0.000052093 0.000017202 21 6 -0.000045056 0.000000003 -0.000039686 22 1 -0.000010213 0.000000000 -0.000004172 23 1 -0.000001111 0.000000003 -0.000003362 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052095 RMS 0.000014371 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000043920 RMS 0.000006099 Search for a saddle point. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.03934 0.00052 0.00117 0.00208 0.00369 Eigenvalues --- 0.00514 0.01368 0.01412 0.01475 0.01492 Eigenvalues --- 0.01796 0.01977 0.02289 0.02353 0.02508 Eigenvalues --- 0.02901 0.03107 0.03312 0.03318 0.03725 Eigenvalues --- 0.04110 0.04284 0.04725 0.04996 0.05274 Eigenvalues --- 0.05287 0.05447 0.05464 0.06153 0.06462 Eigenvalues --- 0.08225 0.08330 0.08875 0.09337 0.11185 Eigenvalues --- 0.11771 0.12150 0.12714 0.15477 0.16199 Eigenvalues --- 0.16906 0.18889 0.23002 0.23904 0.25516 Eigenvalues --- 0.26021 0.27562 0.28224 0.29803 0.30385 Eigenvalues --- 0.30980 0.32065 0.33286 0.33979 0.35163 Eigenvalues --- 0.35184 0.36041 0.36145 0.38802 0.38924 Eigenvalues --- 0.40704 0.40975 0.43196 Eigenvectors required to have negative eigenvalues: R5 R2 D8 D6 D33 1 -0.56507 -0.56507 -0.17162 0.17162 0.14841 D21 R1 D2 D4 D38 1 -0.14841 0.13157 -0.11555 0.11555 -0.10589 RFO step: Lambda0=1.144375189D-08 Lambda=-6.22383811D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00022369 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62524 0.00000 0.00000 0.00000 0.00000 2.62525 R2 4.37564 -0.00001 0.00000 0.00025 0.00025 4.37589 R3 2.03575 0.00000 0.00000 0.00000 0.00000 2.03575 R4 2.63223 -0.00002 0.00000 -0.00004 -0.00004 2.63219 R5 4.37564 -0.00001 0.00000 0.00026 0.00026 4.37590 R6 2.03575 0.00000 0.00000 0.00000 0.00000 2.03575 R7 2.63223 -0.00002 0.00000 -0.00004 -0.00004 2.63219 R8 2.62034 0.00001 0.00000 -0.00004 -0.00004 2.62030 R9 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R10 2.86315 0.00000 0.00000 0.00001 0.00001 2.86316 R11 2.66027 -0.00001 0.00000 0.00000 0.00000 2.66027 R12 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R13 2.62033 0.00001 0.00000 -0.00004 -0.00004 2.62030 R14 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R15 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R16 2.86315 0.00000 0.00000 0.00002 0.00002 2.86316 R17 2.07660 0.00000 0.00000 -0.00001 -0.00001 2.07660 R18 2.07027 0.00000 0.00000 0.00002 0.00002 2.07029 R19 2.94449 0.00000 0.00000 0.00004 0.00004 2.94453 R20 4.44352 0.00000 0.00000 -0.00197 -0.00197 4.44156 R21 2.07027 0.00000 0.00000 0.00002 0.00002 2.07029 R22 2.07660 0.00000 0.00000 -0.00001 -0.00001 2.07660 R23 4.44352 0.00000 0.00000 -0.00197 -0.00197 4.44156 R24 2.69196 -0.00004 0.00000 -0.00019 -0.00019 2.69178 R25 2.69196 -0.00004 0.00000 -0.00019 -0.00019 2.69178 R26 2.07617 0.00000 0.00000 0.00001 0.00001 2.07618 R27 2.07492 0.00000 0.00000 0.00000 0.00000 2.07492 A1 1.86431 0.00000 0.00000 -0.00002 -0.00002 1.86430 A2 2.21845 0.00000 0.00000 0.00008 0.00008 2.21853 A3 1.90233 -0.00001 0.00000 -0.00005 -0.00005 1.90228 A4 1.54417 0.00000 0.00000 -0.00001 -0.00001 1.54416 A5 1.86556 0.00001 0.00000 -0.00001 -0.00001 1.86554 A6 1.99452 0.00000 0.00000 0.00000 0.00000 1.99453 A7 1.86431 0.00000 0.00000 -0.00002 -0.00002 1.86429 A8 2.21845 0.00000 0.00000 0.00008 0.00008 2.21853 A9 1.90233 -0.00001 0.00000 -0.00005 -0.00005 1.90228 A10 1.54417 0.00000 0.00000 -0.00001 -0.00001 1.54416 A11 1.86556 0.00001 0.00000 -0.00001 -0.00001 1.86554 A12 1.99452 0.00000 0.00000 0.00000 0.00000 1.99453 A13 1.72737 0.00000 0.00000 -0.00002 -0.00002 1.72735 A14 1.73926 0.00000 0.00000 0.00000 0.00000 1.73926 A15 1.63590 0.00000 0.00000 -0.00013 -0.00013 1.63577 A16 2.08086 0.00000 0.00000 -0.00004 -0.00004 2.08082 A17 2.09868 0.00000 0.00000 0.00009 0.00009 2.09877 A18 2.01642 0.00000 0.00000 0.00001 0.00001 2.01643 A19 2.06740 0.00000 0.00000 0.00001 0.00001 2.06741 A20 2.09939 0.00000 0.00000 0.00000 0.00000 2.09938 A21 2.09054 0.00000 0.00000 0.00000 0.00000 2.09054 A22 2.06740 0.00000 0.00000 0.00001 0.00001 2.06741 A23 2.09054 0.00000 0.00000 0.00000 0.00000 2.09054 A24 2.09939 0.00000 0.00000 0.00000 0.00000 2.09938 A25 1.72737 0.00000 0.00000 -0.00002 -0.00002 1.72735 A26 1.73926 0.00000 0.00000 0.00000 0.00000 1.73926 A27 1.63590 0.00000 0.00000 -0.00013 -0.00013 1.63577 A28 2.08086 0.00000 0.00000 -0.00004 -0.00004 2.08082 A29 2.09868 0.00000 0.00000 0.00009 0.00009 2.09877 A30 2.01642 0.00000 0.00000 0.00001 0.00001 2.01643 A31 1.87940 0.00000 0.00000 0.00006 0.00006 1.87946 A32 1.91111 -0.00001 0.00000 -0.00010 -0.00010 1.91101 A33 1.96753 0.00000 0.00000 -0.00001 -0.00001 1.96752 A34 1.84425 0.00000 0.00000 0.00002 0.00002 1.84427 A35 1.90727 0.00000 0.00000 0.00001 0.00001 1.90728 A36 1.94889 0.00000 0.00000 0.00002 0.00002 1.94892 A37 2.15584 -0.00001 0.00000 -0.00010 -0.00010 2.15574 A38 1.96753 0.00000 0.00000 -0.00001 -0.00001 1.96752 A39 1.91111 -0.00001 0.00000 -0.00010 -0.00010 1.91101 A40 1.87940 0.00000 0.00000 0.00006 0.00006 1.87946 A41 1.94889 0.00000 0.00000 0.00002 0.00002 1.94892 A42 1.90727 0.00000 0.00000 0.00001 0.00001 1.90728 A43 1.84425 0.00000 0.00000 0.00002 0.00002 1.84427 A44 2.15584 -0.00001 0.00000 -0.00010 -0.00010 2.15574 A45 1.86546 0.00001 0.00000 0.00000 0.00000 1.86546 A46 1.86546 0.00001 0.00000 0.00000 0.00000 1.86546 A47 1.87431 0.00001 0.00000 0.00002 0.00001 1.87433 A48 1.91790 0.00000 0.00000 -0.00001 -0.00001 1.91789 A49 1.91615 0.00000 0.00000 0.00000 0.00000 1.91615 A50 1.91790 0.00000 0.00000 -0.00001 -0.00001 1.91789 A51 1.91615 0.00000 0.00000 0.00000 0.00000 1.91615 A52 1.92090 0.00000 0.00000 0.00000 0.00000 1.92091 A53 1.05486 0.00001 0.00000 0.00055 0.00055 1.05541 A54 1.82354 0.00000 0.00000 0.00029 0.00029 1.82383 A55 1.82354 0.00000 0.00000 0.00029 0.00029 1.82383 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -1.76581 0.00000 0.00000 -0.00001 -0.00001 -1.76581 D3 2.00977 0.00001 0.00000 -0.00005 -0.00005 2.00972 D4 1.76581 0.00000 0.00000 0.00001 0.00001 1.76582 D5 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 D6 -2.50761 0.00000 0.00000 -0.00004 -0.00004 -2.50765 D7 -2.00977 -0.00001 0.00000 0.00005 0.00005 -2.00972 D8 2.50761 0.00000 0.00000 0.00004 0.00004 2.50765 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 0.98650 0.00000 0.00000 0.00000 0.00000 0.98651 D11 3.11381 0.00000 0.00000 -0.00004 -0.00004 3.11376 D12 -1.13269 0.00000 0.00000 -0.00006 -0.00006 -1.13275 D13 -1.25615 0.00000 0.00000 -0.00007 -0.00007 -1.25623 D14 0.87115 0.00000 0.00000 -0.00012 -0.00012 0.87103 D15 2.90784 0.00000 0.00000 -0.00014 -0.00014 2.90770 D16 3.02085 -0.00001 0.00000 -0.00007 -0.00007 3.02078 D17 -1.13503 -0.00001 0.00000 -0.00012 -0.00012 -1.13515 D18 0.90166 -0.00001 0.00000 -0.00013 -0.00013 0.90152 D19 0.09849 0.00000 0.00000 0.00030 0.00030 0.09879 D20 -1.91048 0.00000 0.00000 0.00035 0.00035 -1.91013 D21 2.69529 -0.00001 0.00000 0.00037 0.00037 2.69566 D22 -0.98651 0.00000 0.00000 0.00000 0.00000 -0.98651 D23 -3.11381 0.00000 0.00000 0.00004 0.00004 -3.11376 D24 1.13269 0.00000 0.00000 0.00006 0.00006 1.13275 D25 1.25615 0.00000 0.00000 0.00007 0.00007 1.25623 D26 -0.87115 0.00000 0.00000 0.00012 0.00012 -0.87103 D27 -2.90784 0.00000 0.00000 0.00014 0.00014 -2.90770 D28 -3.02085 0.00001 0.00000 0.00007 0.00007 -3.02078 D29 1.13503 0.00001 0.00000 0.00012 0.00012 1.13515 D30 -0.90166 0.00001 0.00000 0.00013 0.00013 -0.90152 D31 -0.09849 0.00000 0.00000 -0.00030 -0.00030 -0.09879 D32 1.91048 0.00000 0.00000 -0.00035 -0.00035 1.91013 D33 -2.69529 0.00001 0.00000 -0.00037 -0.00037 -2.69566 D34 1.13879 0.00000 0.00000 0.00003 0.00003 1.13882 D35 -1.75999 0.00000 0.00000 0.00001 0.00001 -1.75997 D36 2.99632 0.00000 0.00000 0.00001 0.00001 2.99632 D37 0.09754 0.00000 0.00000 -0.00001 -0.00001 0.09753 D38 -0.60109 0.00000 0.00000 0.00017 0.00017 -0.60092 D39 2.78331 0.00000 0.00000 0.00016 0.00016 2.78347 D40 -1.22211 0.00000 0.00000 -0.00008 -0.00008 -1.22219 D41 0.95876 0.00000 0.00000 -0.00013 -0.00013 0.95863 D42 2.95594 0.00000 0.00000 -0.00013 -0.00013 2.95581 D43 0.56937 0.00000 0.00000 -0.00017 -0.00017 0.56920 D44 2.75025 0.00000 0.00000 -0.00022 -0.00022 2.75003 D45 -1.53577 0.00000 0.00000 -0.00021 -0.00021 -1.53598 D46 -3.01200 0.00000 0.00000 -0.00002 -0.00002 -3.01202 D47 -0.83113 0.00000 0.00000 -0.00007 -0.00007 -0.83120 D48 1.16604 0.00000 0.00000 -0.00007 -0.00007 1.16598 D49 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D50 -2.90004 0.00000 0.00000 -0.00002 -0.00002 -2.90006 D51 2.90004 0.00000 0.00000 0.00001 0.00001 2.90006 D52 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D53 -1.13879 0.00000 0.00000 -0.00003 -0.00003 -1.13882 D54 -2.99631 0.00000 0.00000 -0.00001 -0.00001 -2.99632 D55 0.60109 0.00000 0.00000 -0.00017 -0.00017 0.60092 D56 1.75999 0.00000 0.00000 -0.00002 -0.00002 1.75997 D57 -0.09754 0.00000 0.00000 0.00001 0.00001 -0.09753 D58 -2.78331 0.00000 0.00000 -0.00015 -0.00015 -2.78347 D59 -2.95594 0.00000 0.00000 0.00013 0.00013 -2.95581 D60 -0.95876 0.00000 0.00000 0.00013 0.00013 -0.95863 D61 1.22211 0.00000 0.00000 0.00008 0.00008 1.22219 D62 1.53577 0.00000 0.00000 0.00021 0.00021 1.53598 D63 -2.75024 0.00000 0.00000 0.00021 0.00021 -2.75003 D64 -0.56937 0.00000 0.00000 0.00016 0.00016 -0.56921 D65 -1.16604 0.00000 0.00000 0.00007 0.00007 -1.16598 D66 0.83113 0.00000 0.00000 0.00007 0.00007 0.83120 D67 3.01200 0.00000 0.00000 0.00002 0.00002 3.01202 D68 1.77072 0.00000 0.00000 0.00050 0.00050 1.77122 D69 -2.49279 0.00000 0.00000 0.00054 0.00054 -2.49225 D70 -0.42091 0.00000 0.00000 0.00057 0.00057 -0.42034 D71 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D72 -2.16012 0.00001 0.00000 0.00012 0.00012 -2.16000 D73 2.08910 0.00000 0.00000 0.00008 0.00008 2.08918 D74 -2.08911 0.00000 0.00000 -0.00007 -0.00007 -2.08918 D75 2.03396 0.00000 0.00000 0.00005 0.00005 2.03401 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 2.16012 -0.00001 0.00000 -0.00012 -0.00012 2.16000 D78 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D79 -2.03396 0.00000 0.00000 -0.00004 -0.00004 -2.03400 D80 0.45499 0.00000 0.00000 -0.00055 -0.00055 0.45444 D81 -1.26681 0.00000 0.00000 -0.00083 -0.00083 -1.26764 D82 -1.77071 0.00000 0.00000 -0.00051 -0.00051 -1.77122 D83 0.42091 0.00000 0.00000 -0.00058 -0.00058 0.42034 D84 2.49279 0.00000 0.00000 -0.00054 -0.00054 2.49225 D85 -0.45499 0.00000 0.00000 0.00055 0.00055 -0.45444 D86 1.26681 0.00000 0.00000 0.00083 0.00083 1.26764 D87 -0.15769 0.00000 0.00000 -0.00048 -0.00048 -0.15817 D88 1.92792 0.00000 0.00000 -0.00050 -0.00050 1.92743 D89 -2.24021 0.00000 0.00000 -0.00050 -0.00050 -2.24070 D90 0.15769 0.00000 0.00000 0.00048 0.00048 0.15817 D91 -1.92792 0.00000 0.00000 0.00050 0.00050 -1.92743 D92 2.24021 0.00000 0.00000 0.00050 0.00050 2.24070 D93 -0.48274 0.00000 0.00000 0.00033 0.00033 -0.48241 D94 -1.57605 -0.00001 0.00000 -0.00034 -0.00034 -1.57638 D95 1.57605 0.00001 0.00000 0.00034 0.00034 1.57638 D96 0.48274 0.00000 0.00000 -0.00033 -0.00033 0.48241 D97 -2.59494 0.00000 0.00000 0.00033 0.00033 -2.59461 D98 2.59494 0.00000 0.00000 -0.00033 -0.00033 2.59461 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001692 0.001800 YES RMS Displacement 0.000224 0.001200 YES Predicted change in Energy=-2.539716D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3892 -DE/DX = 0.0 ! ! R2 R(1,6) 2.3155 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0773 -DE/DX = 0.0 ! ! R4 R(1,19) 1.3929 -DE/DX = 0.0 ! ! R5 R(2,3) 2.3155 -DE/DX = 0.0 ! ! R6 R(2,12) 1.0773 -DE/DX = 0.0 ! ! R7 R(2,20) 1.3929 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3866 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0891 -DE/DX = 0.0 ! ! R10 R(3,16) 1.5151 -DE/DX = 0.0 ! ! R11 R(4,5) 1.4078 -DE/DX = 0.0 ! ! R12 R(4,8) 1.0883 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3866 -DE/DX = 0.0 ! ! R14 R(5,9) 1.0883 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0891 -DE/DX = 0.0 ! ! R16 R(6,13) 1.5151 -DE/DX = 0.0 ! ! R17 R(13,14) 1.0989 -DE/DX = 0.0 ! ! R18 R(13,15) 1.0955 -DE/DX = 0.0 ! ! R19 R(13,16) 1.5582 -DE/DX = 0.0 ! ! R20 R(15,22) 2.3514 -DE/DX = 0.0 ! ! R21 R(16,17) 1.0955 -DE/DX = 0.0 ! ! R22 R(16,18) 1.0989 -DE/DX = 0.0 ! ! R23 R(17,22) 2.3514 -DE/DX = 0.0 ! ! R24 R(19,21) 1.4245 -DE/DX = 0.0 ! ! R25 R(20,21) 1.4245 -DE/DX = 0.0 ! ! R26 R(21,22) 1.0987 -DE/DX = 0.0 ! ! R27 R(21,23) 1.098 -DE/DX = 0.0 ! ! A1 A(2,1,6) 106.8172 -DE/DX = 0.0 ! ! A2 A(2,1,7) 127.1078 -DE/DX = 0.0 ! ! A3 A(2,1,19) 108.9954 -DE/DX = 0.0 ! ! A4 A(6,1,7) 88.4743 -DE/DX = 0.0 ! ! A5 A(6,1,19) 106.8885 -DE/DX = 0.0 ! ! A6 A(7,1,19) 114.2779 -DE/DX = 0.0 ! ! A7 A(1,2,3) 106.8173 -DE/DX = 0.0 ! ! A8 A(1,2,12) 127.1078 -DE/DX = 0.0 ! ! A9 A(1,2,20) 108.9954 -DE/DX = 0.0 ! ! A10 A(3,2,12) 88.4744 -DE/DX = 0.0 ! ! A11 A(3,2,20) 106.8885 -DE/DX = 0.0 ! ! A12 A(12,2,20) 114.2778 -DE/DX = 0.0 ! ! A13 A(2,3,4) 98.9709 -DE/DX = 0.0 ! ! A14 A(2,3,11) 99.6521 -DE/DX = 0.0 ! ! A15 A(2,3,16) 93.73 -DE/DX = 0.0 ! ! A16 A(4,3,11) 119.2244 -DE/DX = 0.0 ! ! A17 A(4,3,16) 120.2455 -DE/DX = 0.0 ! ! A18 A(11,3,16) 115.5322 -DE/DX = 0.0 ! ! A19 A(3,4,5) 118.4534 -DE/DX = 0.0 ! ! A20 A(3,4,8) 120.2861 -DE/DX = 0.0 ! ! A21 A(5,4,8) 119.7792 -DE/DX = 0.0 ! ! A22 A(4,5,6) 118.4534 -DE/DX = 0.0 ! ! A23 A(4,5,9) 119.7792 -DE/DX = 0.0 ! ! A24 A(6,5,9) 120.2861 -DE/DX = 0.0 ! ! A25 A(1,6,5) 98.9709 -DE/DX = 0.0 ! ! A26 A(1,6,10) 99.6521 -DE/DX = 0.0 ! ! A27 A(1,6,13) 93.7299 -DE/DX = 0.0 ! ! A28 A(5,6,10) 119.2244 -DE/DX = 0.0 ! ! A29 A(5,6,13) 120.2455 -DE/DX = 0.0 ! ! A30 A(10,6,13) 115.5322 -DE/DX = 0.0 ! ! A31 A(6,13,14) 107.682 -DE/DX = 0.0 ! ! A32 A(6,13,15) 109.4983 -DE/DX = 0.0 ! ! A33 A(6,13,16) 112.731 -DE/DX = 0.0 ! ! A34 A(14,13,15) 105.6678 -DE/DX = 0.0 ! ! A35 A(14,13,16) 109.2788 -DE/DX = 0.0 ! ! A36 A(15,13,16) 111.6634 -DE/DX = 0.0 ! ! A37 A(13,15,22) 123.5207 -DE/DX = 0.0 ! ! A38 A(3,16,13) 112.731 -DE/DX = 0.0 ! ! A39 A(3,16,17) 109.4983 -DE/DX = 0.0 ! ! A40 A(3,16,18) 107.682 -DE/DX = 0.0 ! ! A41 A(13,16,17) 111.6634 -DE/DX = 0.0 ! ! A42 A(13,16,18) 109.2788 -DE/DX = 0.0 ! ! A43 A(17,16,18) 105.6678 -DE/DX = 0.0 ! ! A44 A(16,17,22) 123.5207 -DE/DX = 0.0 ! ! A45 A(1,19,21) 106.883 -DE/DX = 0.0 ! ! A46 A(2,20,21) 106.883 -DE/DX = 0.0 ! ! A47 A(19,21,20) 107.3902 -DE/DX = 0.0 ! ! A48 A(19,21,22) 109.8876 -DE/DX = 0.0 ! ! A49 A(19,21,23) 109.7871 -DE/DX = 0.0 ! ! A50 A(20,21,22) 109.8876 -DE/DX = 0.0 ! ! A51 A(20,21,23) 109.7871 -DE/DX = 0.0 ! ! A52 A(22,21,23) 110.0597 -DE/DX = 0.0 ! ! A53 A(15,22,17) 60.4391 -DE/DX = 0.0 ! ! A54 A(15,22,21) 104.4812 -DE/DX = 0.0 ! ! A55 A(17,22,21) 104.4812 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,12) -101.1733 -DE/DX = 0.0 ! ! D3 D(6,1,2,20) 115.1515 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) 101.1732 -DE/DX = 0.0 ! ! D5 D(7,1,2,12) -0.0001 -DE/DX = 0.0 ! ! D6 D(7,1,2,20) -143.6754 -DE/DX = 0.0 ! ! D7 D(19,1,2,3) -115.1514 -DE/DX = 0.0 ! ! D8 D(19,1,2,12) 143.6753 -DE/DX = 0.0 ! ! D9 D(19,1,2,20) 0.0 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 56.5226 -DE/DX = 0.0 ! ! D11 D(2,1,6,10) 178.4081 -DE/DX = 0.0 ! ! D12 D(2,1,6,13) -64.8981 -DE/DX = 0.0 ! ! D13 D(7,1,6,5) -71.9723 -DE/DX = 0.0 ! ! D14 D(7,1,6,10) 49.9131 -DE/DX = 0.0 ! ! D15 D(7,1,6,13) 166.607 -DE/DX = 0.0 ! ! D16 D(19,1,6,5) 173.0819 -DE/DX = 0.0 ! ! D17 D(19,1,6,10) -65.0326 -DE/DX = 0.0 ! ! D18 D(19,1,6,13) 51.6612 -DE/DX = 0.0 ! ! D19 D(2,1,19,21) 5.6432 -DE/DX = 0.0 ! ! D20 D(6,1,19,21) -109.4622 -DE/DX = 0.0 ! ! D21 D(7,1,19,21) 154.429 -DE/DX = 0.0 ! ! D22 D(1,2,3,4) -56.5226 -DE/DX = 0.0 ! ! D23 D(1,2,3,11) -178.4081 -DE/DX = 0.0 ! ! D24 D(1,2,3,16) 64.8981 -DE/DX = 0.0 ! ! D25 D(12,2,3,4) 71.9723 -DE/DX = 0.0 ! ! D26 D(12,2,3,11) -49.9132 -DE/DX = 0.0 ! ! D27 D(12,2,3,16) -166.607 -DE/DX = 0.0 ! ! D28 D(20,2,3,4) -173.0819 -DE/DX = 0.0 ! ! D29 D(20,2,3,11) 65.0326 -DE/DX = 0.0 ! ! D30 D(20,2,3,16) -51.6612 -DE/DX = 0.0 ! ! D31 D(1,2,20,21) -5.6432 -DE/DX = 0.0 ! ! D32 D(3,2,20,21) 109.4622 -DE/DX = 0.0 ! ! D33 D(12,2,20,21) -154.4289 -DE/DX = 0.0 ! ! D34 D(2,3,4,5) 65.248 -DE/DX = 0.0 ! ! D35 D(2,3,4,8) -100.8397 -DE/DX = 0.0 ! ! D36 D(11,3,4,5) 171.6762 -DE/DX = 0.0 ! ! D37 D(11,3,4,8) 5.5885 -DE/DX = 0.0 ! ! D38 D(16,3,4,5) -34.4402 -DE/DX = 0.0 ! ! D39 D(16,3,4,8) 159.4722 -DE/DX = 0.0 ! ! D40 D(2,3,16,13) -70.0218 -DE/DX = 0.0 ! ! D41 D(2,3,16,17) 54.9331 -DE/DX = 0.0 ! ! D42 D(2,3,16,18) 169.3626 -DE/DX = 0.0 ! ! D43 D(4,3,16,13) 32.6226 -DE/DX = 0.0 ! ! D44 D(4,3,16,17) 157.5775 -DE/DX = 0.0 ! ! D45 D(4,3,16,18) -87.993 -DE/DX = 0.0 ! ! D46 D(11,3,16,13) -172.5751 -DE/DX = 0.0 ! ! D47 D(11,3,16,17) -47.6202 -DE/DX = 0.0 ! ! D48 D(11,3,16,18) 66.8094 -DE/DX = 0.0 ! ! D49 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D50 D(3,4,5,9) -166.1601 -DE/DX = 0.0 ! ! D51 D(8,4,5,6) 166.1601 -DE/DX = 0.0 ! ! D52 D(8,4,5,9) 0.0 -DE/DX = 0.0 ! ! D53 D(4,5,6,1) -65.2479 -DE/DX = 0.0 ! ! D54 D(4,5,6,10) -171.6762 -DE/DX = 0.0 ! ! D55 D(4,5,6,13) 34.4401 -DE/DX = 0.0 ! ! D56 D(9,5,6,1) 100.8398 -DE/DX = 0.0 ! ! D57 D(9,5,6,10) -5.5885 -DE/DX = 0.0 ! ! D58 D(9,5,6,13) -159.4722 -DE/DX = 0.0 ! ! D59 D(1,6,13,14) -169.3626 -DE/DX = 0.0 ! ! D60 D(1,6,13,15) -54.933 -DE/DX = 0.0 ! ! D61 D(1,6,13,16) 70.0219 -DE/DX = 0.0 ! ! D62 D(5,6,13,14) 87.993 -DE/DX = 0.0 ! ! D63 D(5,6,13,15) -157.5774 -DE/DX = 0.0 ! ! D64 D(5,6,13,16) -32.6225 -DE/DX = 0.0 ! ! D65 D(10,6,13,14) -66.8094 -DE/DX = 0.0 ! ! D66 D(10,6,13,15) 47.6202 -DE/DX = 0.0 ! ! D67 D(10,6,13,16) 172.5751 -DE/DX = 0.0 ! ! D68 D(6,13,15,22) 101.4545 -DE/DX = 0.0 ! ! D69 D(14,13,15,22) -142.8263 -DE/DX = 0.0 ! ! D70 D(16,13,15,22) -24.1164 -DE/DX = 0.0 ! ! D71 D(6,13,16,3) 0.0 -DE/DX = 0.0 ! ! D72 D(6,13,16,17) -123.7658 -DE/DX = 0.0 ! ! D73 D(6,13,16,18) 119.6969 -DE/DX = 0.0 ! ! D74 D(14,13,16,3) -119.697 -DE/DX = 0.0 ! ! D75 D(14,13,16,17) 116.5373 -DE/DX = 0.0 ! ! D76 D(14,13,16,18) 0.0 -DE/DX = 0.0 ! ! D77 D(15,13,16,3) 123.7657 -DE/DX = 0.0 ! ! D78 D(15,13,16,17) 0.0 -DE/DX = 0.0 ! ! D79 D(15,13,16,18) -116.5374 -DE/DX = 0.0 ! ! D80 D(13,15,22,17) 26.069 -DE/DX = 0.0 ! ! D81 D(13,15,22,21) -72.583 -DE/DX = 0.0 ! ! D82 D(3,16,17,22) -101.4545 -DE/DX = 0.0 ! ! D83 D(13,16,17,22) 24.1165 -DE/DX = 0.0 ! ! D84 D(18,16,17,22) 142.8264 -DE/DX = 0.0 ! ! D85 D(16,17,22,15) -26.0691 -DE/DX = 0.0 ! ! D86 D(16,17,22,21) 72.583 -DE/DX = 0.0 ! ! D87 D(1,19,21,20) -9.0349 -DE/DX = 0.0 ! ! D88 D(1,19,21,22) 110.4618 -DE/DX = 0.0 ! ! D89 D(1,19,21,23) -128.3543 -DE/DX = 0.0 ! ! D90 D(2,20,21,19) 9.035 -DE/DX = 0.0 ! ! D91 D(2,20,21,22) -110.4618 -DE/DX = 0.0 ! ! D92 D(2,20,21,23) 128.3544 -DE/DX = 0.0 ! ! D93 D(19,21,22,15) -27.659 -DE/DX = 0.0 ! ! D94 D(19,21,22,17) -90.3008 -DE/DX = 0.0 ! ! D95 D(20,21,22,15) 90.3008 -DE/DX = 0.0 ! ! D96 D(20,21,22,17) 27.659 -DE/DX = 0.0 ! ! D97 D(23,21,22,15) -148.6791 -DE/DX = 0.0 ! ! D98 D(23,21,22,17) 148.6791 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.739799 -0.694609 -0.998119 2 6 0 0.739799 0.694609 -0.998119 3 6 0 -1.176062 1.364525 0.116407 4 6 0 -2.118371 0.703878 -0.657104 5 6 0 -2.118371 -0.703878 -0.657104 6 6 0 -1.176063 -1.364526 0.116408 7 1 0 0.459884 -1.344544 -1.810366 8 1 0 -2.683916 1.244391 -1.413674 9 1 0 -2.683917 -1.244391 -1.413673 10 1 0 -1.073749 -2.444693 0.022381 11 1 0 -1.073748 2.444693 0.022380 12 1 0 0.459884 1.344544 -1.810366 13 6 0 -0.729572 -0.779079 1.440593 14 1 0 -1.419188 -1.141894 2.215421 15 1 0 0.253283 -1.183501 1.706387 16 6 0 -0.729572 0.779079 1.440593 17 1 0 0.253283 1.183500 1.706387 18 1 0 -1.419188 1.141894 2.215420 19 8 0 1.823134 -1.147993 -0.249089 20 8 0 1.823134 1.147994 -0.249089 21 6 0 2.431844 0.000000 0.334741 22 1 0 2.264954 0.000000 1.420651 23 1 0 3.508476 0.000000 0.119171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389217 0.000000 3 C 3.025347 2.315487 0.000000 4 C 3.200186 2.878456 1.386622 0.000000 5 C 2.878457 3.200186 2.400949 1.407756 0.000000 6 C 2.315489 3.025348 2.729051 2.400949 1.386622 7 H 1.077271 2.212745 3.705108 3.489046 2.896181 8 H 3.956543 3.492388 2.151558 1.088299 2.165177 9 H 3.492388 3.956543 3.379529 2.165177 1.088299 10 H 2.719039 3.766377 3.811752 3.386212 2.140881 11 H 3.766376 2.719038 1.089069 2.140881 3.386212 12 H 2.212745 1.077271 2.527681 2.896181 3.489046 13 C 2.848421 3.205951 2.558879 2.920318 2.516893 14 H 3.897195 4.284951 3.278278 3.485273 2.988664 15 H 2.791069 3.328415 3.326184 3.843569 3.382435 16 C 3.205951 2.848421 1.515113 2.516893 2.920318 17 H 3.328415 2.791069 2.145655 3.382435 3.843570 18 H 4.284951 3.897194 2.124742 2.988663 3.485272 19 O 1.392918 2.264916 3.929570 4.373942 3.987377 20 O 2.264916 1.392918 3.029134 3.987377 4.373942 21 C 2.263187 2.263187 3.863494 4.709953 4.709953 22 H 2.942622 2.942623 3.924738 4.901636 4.901637 23 H 3.065353 3.065353 4.879225 5.723587 5.723587 6 7 8 9 10 6 C 0.000000 7 H 2.527682 0.000000 8 H 3.379529 4.091873 0.000000 9 H 2.151558 3.170312 2.488782 0.000000 10 H 1.089069 2.630839 4.273668 2.468930 0.000000 11 H 3.811752 4.479877 2.468930 4.273668 4.889386 12 H 3.705110 2.689088 3.170312 4.091874 4.479878 13 C 1.515113 3.507604 4.007584 3.490389 2.214510 14 H 2.124742 4.447351 4.523740 3.844524 2.574109 15 H 2.145655 3.526495 4.925096 4.285513 2.487468 16 C 2.558879 4.061195 3.490389 4.007584 3.538713 17 H 3.326184 4.336040 4.285514 4.925097 4.214342 18 H 3.278277 5.091192 3.844524 4.523739 4.218099 19 O 3.029135 2.081987 5.233858 4.656078 3.185445 20 O 3.929571 3.241725 4.656077 5.233858 4.623097 21 C 3.863495 3.209036 5.547655 5.547655 4.285240 22 H 3.924739 3.937708 5.837227 5.837227 4.367908 23 H 4.879226 3.850302 6.499526 6.499527 5.194485 11 12 13 14 15 11 H 0.000000 12 H 2.630839 0.000000 13 C 3.538713 4.061196 0.000000 14 H 4.218099 5.091193 1.098892 0.000000 15 H 4.214342 4.336040 1.095539 1.748715 0.000000 16 C 2.214510 3.507604 1.558158 2.183132 2.210966 17 H 2.487468 3.526496 2.210966 2.909250 2.367001 18 H 2.574109 4.447351 2.183132 2.283788 2.909250 19 O 4.623096 3.241725 3.083412 4.072652 2.507903 20 O 3.185444 2.081987 3.617311 4.672263 3.424059 21 C 4.285239 3.209036 3.438666 4.435237 2.833410 22 H 4.367907 3.937708 3.094276 3.938081 2.351412 23 H 5.194484 3.850302 4.507124 5.475404 3.810014 16 17 18 19 20 16 C 0.000000 17 H 1.095539 0.000000 18 H 1.098892 1.748716 0.000000 19 O 3.617311 3.424059 4.672263 0.000000 20 O 3.083412 2.507903 4.072652 2.295987 0.000000 21 C 3.438666 2.833411 4.435237 1.424526 1.424526 22 H 3.094276 2.351412 3.938081 2.073915 2.073915 23 H 4.507124 3.810014 5.475405 2.072168 2.072168 21 22 23 21 C 0.000000 22 H 1.098660 0.000000 23 H 1.098001 1.800055 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.758511 -0.694608 -0.970853 2 6 0 0.758511 0.694609 -0.970852 3 6 0 -1.193988 1.364526 0.078166 4 6 0 -2.109566 0.703879 -0.726808 5 6 0 -2.109566 -0.703877 -0.726809 6 6 0 -1.193990 -1.364526 0.078165 7 1 0 0.506258 -1.344543 -1.792112 8 1 0 -2.649170 1.244392 -1.502093 9 1 0 -2.649171 -1.244390 -1.502094 10 1 0 -1.088551 -2.444693 -0.012345 11 1 0 -1.088549 2.444693 -0.012342 12 1 0 0.506259 1.344545 -1.792111 13 6 0 -0.792590 -0.779080 1.416709 14 1 0 -1.508046 -1.141895 2.167742 15 1 0 0.180701 -1.183502 1.715629 16 6 0 -0.792590 0.779078 1.416709 17 1 0 0.180701 1.183499 1.715631 18 1 0 -1.508046 1.141893 2.167743 19 8 0 1.815864 -1.147993 -0.185571 20 8 0 1.815864 1.147993 -0.185570 21 6 0 2.404457 0.000000 0.418535 22 1 0 2.200893 -0.000001 1.498172 23 1 0 3.487770 0.000000 0.239543 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100536 1.0126952 0.9486293 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17684 -19.17683 -10.29231 -10.23860 -10.23802 Alpha occ. eigenvalues -- -10.18643 -10.18641 -10.18036 -10.18019 -10.16936 Alpha occ. eigenvalues -- -10.16886 -1.10713 -1.01317 -0.82908 -0.76590 Alpha occ. eigenvalues -- -0.73369 -0.72867 -0.64377 -0.61451 -0.60398 Alpha occ. eigenvalues -- -0.58467 -0.53236 -0.51151 -0.49417 -0.47020 Alpha occ. eigenvalues -- -0.44670 -0.44356 -0.44106 -0.40558 -0.39790 Alpha occ. eigenvalues -- -0.38963 -0.38414 -0.37326 -0.35525 -0.34881 Alpha occ. eigenvalues -- -0.32858 -0.31942 -0.31708 -0.28625 -0.19800 Alpha occ. eigenvalues -- -0.18560 Alpha virt. eigenvalues -- -0.00698 0.01018 0.08377 0.11232 0.11912 Alpha virt. eigenvalues -- 0.12247 0.12316 0.13517 0.14425 0.14526 Alpha virt. eigenvalues -- 0.16393 0.17145 0.17764 0.19270 0.19772 Alpha virt. eigenvalues -- 0.20300 0.22882 0.23611 0.24270 0.24913 Alpha virt. eigenvalues -- 0.30440 0.31361 0.32662 0.37011 0.43215 Alpha virt. eigenvalues -- 0.47398 0.47794 0.49140 0.50827 0.52316 Alpha virt. eigenvalues -- 0.54651 0.54787 0.54867 0.56890 0.57935 Alpha virt. eigenvalues -- 0.60745 0.61336 0.61822 0.63632 0.66310 Alpha virt. eigenvalues -- 0.67864 0.71284 0.72295 0.74095 0.75192 Alpha virt. eigenvalues -- 0.77534 0.79576 0.79876 0.81066 0.82848 Alpha virt. eigenvalues -- 0.84199 0.85444 0.86452 0.88062 0.88447 Alpha virt. eigenvalues -- 0.88520 0.88709 0.89806 0.91380 0.93717 Alpha virt. eigenvalues -- 0.94028 0.95122 1.00797 1.01440 1.02297 Alpha virt. eigenvalues -- 1.02719 1.09205 1.09918 1.11414 1.14919 Alpha virt. eigenvalues -- 1.15181 1.18938 1.20406 1.25130 1.26444 Alpha virt. eigenvalues -- 1.36727 1.37043 1.39834 1.42715 1.43217 Alpha virt. eigenvalues -- 1.43861 1.47573 1.49205 1.52644 1.58531 Alpha virt. eigenvalues -- 1.63997 1.66107 1.72040 1.72342 1.75845 Alpha virt. eigenvalues -- 1.77090 1.79420 1.86000 1.87774 1.88529 Alpha virt. eigenvalues -- 1.90843 1.93559 1.95824 1.97649 1.97828 Alpha virt. eigenvalues -- 1.98101 2.00055 2.01934 2.04153 2.08886 Alpha virt. eigenvalues -- 2.12026 2.14078 2.16026 2.23003 2.25489 Alpha virt. eigenvalues -- 2.26209 2.27979 2.29194 2.30952 2.31852 Alpha virt. eigenvalues -- 2.37118 2.40149 2.43436 2.44805 2.45142 Alpha virt. eigenvalues -- 2.48406 2.52227 2.54540 2.59887 2.62736 Alpha virt. eigenvalues -- 2.64516 2.67572 2.69296 2.69442 2.73616 Alpha virt. eigenvalues -- 2.76583 2.80385 2.86682 2.87987 2.94455 Alpha virt. eigenvalues -- 3.10579 3.13114 4.00618 4.10567 4.12768 Alpha virt. eigenvalues -- 4.25201 4.26811 4.36204 4.37021 4.44855 Alpha virt. eigenvalues -- 4.48938 4.64964 4.87450 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.923712 0.490186 -0.006324 -0.022838 -0.016902 0.109700 2 C 0.490186 4.923712 0.109700 -0.016902 -0.022838 -0.006324 3 C -0.006324 0.109700 4.999291 0.553371 -0.043950 -0.022705 4 C -0.022838 -0.016902 0.553371 4.906274 0.509960 -0.043950 5 C -0.016902 -0.022838 -0.043950 0.509960 4.906273 0.553371 6 C 0.109700 -0.006324 -0.022705 -0.043950 0.553371 4.999291 7 H 0.381023 -0.042181 0.001041 0.002108 -0.004215 -0.018640 8 H -0.000074 0.000631 -0.052127 0.367132 -0.051749 0.006076 9 H 0.000631 -0.000074 0.006076 -0.051749 0.367132 -0.052127 10 H -0.008907 0.001100 0.000137 0.007379 -0.042416 0.361915 11 H 0.001100 -0.008907 0.361915 -0.042416 0.007379 0.000137 12 H -0.042181 0.381023 -0.018641 -0.004215 0.002108 0.001041 13 C -0.004123 -0.014419 -0.033027 -0.031229 -0.023524 0.374483 14 H 0.002065 0.000341 0.002384 0.001689 -0.005867 -0.039440 15 H -0.010501 0.000554 0.001388 0.001073 0.003494 -0.033808 16 C -0.014419 -0.004123 0.374483 -0.023524 -0.031229 -0.033027 17 H 0.000554 -0.010501 -0.033808 0.003494 0.001073 0.001388 18 H 0.000341 0.002065 -0.039440 -0.005867 0.001689 0.002384 19 O 0.230629 -0.039161 -0.000388 0.000474 0.000580 -0.010800 20 O -0.039161 0.230629 -0.010800 0.000580 0.000474 -0.000388 21 C -0.058170 -0.058170 0.000261 -0.000126 -0.000126 0.000261 22 H 0.004885 0.004885 0.000713 -0.000061 -0.000061 0.000713 23 H 0.003980 0.003980 -0.000074 0.000006 0.000006 -0.000074 7 8 9 10 11 12 1 C 0.381023 -0.000074 0.000631 -0.008907 0.001100 -0.042181 2 C -0.042181 0.000631 -0.000074 0.001100 -0.008907 0.381023 3 C 0.001041 -0.052127 0.006076 0.000137 0.361915 -0.018641 4 C 0.002108 0.367132 -0.051749 0.007379 -0.042416 -0.004215 5 C -0.004215 -0.051749 0.367132 -0.042416 0.007379 0.002108 6 C -0.018640 0.006076 -0.052127 0.361915 0.000137 0.001041 7 H 0.540723 0.000020 0.000298 -0.000380 -0.000034 -0.000192 8 H 0.000020 0.624216 -0.007408 -0.000145 -0.007993 0.000298 9 H 0.000298 -0.007408 0.624216 -0.007993 -0.000145 0.000020 10 H -0.000380 -0.000145 -0.007993 0.613630 -0.000004 -0.000034 11 H -0.000034 -0.007993 -0.000145 -0.000004 0.613630 -0.000380 12 H -0.000192 0.000298 0.000020 -0.000034 -0.000380 0.540723 13 C 0.000462 -0.000156 0.005698 -0.051198 0.005215 0.000286 14 H -0.000059 -0.000001 -0.000050 -0.000656 -0.000112 0.000003 15 H 0.000522 0.000017 -0.000199 -0.000666 -0.000156 -0.000050 16 C 0.000286 0.005698 -0.000156 0.005215 -0.051198 0.000462 17 H -0.000050 -0.000199 0.000017 -0.000156 -0.000666 0.000522 18 H 0.000003 -0.000050 -0.000001 -0.000112 -0.000656 -0.000059 19 O -0.036734 0.000001 -0.000014 0.000524 -0.000011 0.002500 20 O 0.002500 -0.000014 0.000001 -0.000011 0.000524 -0.036734 21 C 0.005648 0.000000 0.000000 -0.000038 -0.000038 0.005648 22 H -0.000394 0.000000 0.000000 0.000009 0.000009 -0.000394 23 H 0.000082 0.000000 0.000000 0.000000 0.000000 0.000082 13 14 15 16 17 18 1 C -0.004123 0.002065 -0.010501 -0.014419 0.000554 0.000341 2 C -0.014419 0.000341 0.000554 -0.004123 -0.010501 0.002065 3 C -0.033027 0.002384 0.001388 0.374483 -0.033808 -0.039440 4 C -0.031229 0.001689 0.001073 -0.023524 0.003494 -0.005867 5 C -0.023524 -0.005867 0.003494 -0.031229 0.001073 0.001689 6 C 0.374483 -0.039440 -0.033808 -0.033027 0.001388 0.002384 7 H 0.000462 -0.000059 0.000522 0.000286 -0.000050 0.000003 8 H -0.000156 -0.000001 0.000017 0.005698 -0.000199 -0.000050 9 H 0.005698 -0.000050 -0.000199 -0.000156 0.000017 -0.000001 10 H -0.051198 -0.000656 -0.000666 0.005215 -0.000156 -0.000112 11 H 0.005215 -0.000112 -0.000156 -0.051198 -0.000666 -0.000656 12 H 0.000286 0.000003 -0.000050 0.000462 0.000522 -0.000059 13 C 5.060548 0.375827 0.352751 0.333676 -0.027674 -0.034063 14 H 0.375827 0.602107 -0.042573 -0.034063 0.004406 -0.012450 15 H 0.352751 -0.042573 0.605943 -0.027674 -0.012410 0.004406 16 C 0.333676 -0.034063 -0.027674 5.060548 0.352751 0.375827 17 H -0.027674 0.004406 -0.012410 0.352751 0.605943 -0.042573 18 H -0.034063 -0.012450 0.004406 0.375827 -0.042573 0.602107 19 O -0.004492 0.000029 0.013071 0.000320 0.000123 -0.000028 20 O 0.000320 -0.000028 0.000123 -0.004492 0.013071 0.000029 21 C -0.000445 -0.000014 -0.000290 -0.000445 -0.000290 -0.000014 22 H 0.000522 0.000088 -0.001799 0.000522 -0.001799 0.000088 23 H 0.000065 -0.000002 0.000258 0.000065 0.000258 -0.000002 19 20 21 22 23 1 C 0.230629 -0.039161 -0.058170 0.004885 0.003980 2 C -0.039161 0.230629 -0.058170 0.004885 0.003980 3 C -0.000388 -0.010800 0.000261 0.000713 -0.000074 4 C 0.000474 0.000580 -0.000126 -0.000061 0.000006 5 C 0.000580 0.000474 -0.000126 -0.000061 0.000006 6 C -0.010800 -0.000388 0.000261 0.000713 -0.000074 7 H -0.036734 0.002500 0.005648 -0.000394 0.000082 8 H 0.000001 -0.000014 0.000000 0.000000 0.000000 9 H -0.000014 0.000001 0.000000 0.000000 0.000000 10 H 0.000524 -0.000011 -0.000038 0.000009 0.000000 11 H -0.000011 0.000524 -0.000038 0.000009 0.000000 12 H 0.002500 -0.036734 0.005648 -0.000394 0.000082 13 C -0.004492 0.000320 -0.000445 0.000522 0.000065 14 H 0.000029 -0.000028 -0.000014 0.000088 -0.000002 15 H 0.013071 0.000123 -0.000290 -0.001799 0.000258 16 C 0.000320 -0.004492 -0.000445 0.000522 0.000065 17 H 0.000123 0.013071 -0.000290 -0.001799 0.000258 18 H -0.000028 0.000029 -0.000014 0.000088 -0.000002 19 O 8.190596 -0.042474 0.255634 -0.050904 -0.035478 20 O -0.042474 8.190597 0.255634 -0.050904 -0.035478 21 C 0.255634 0.255634 4.669088 0.360629 0.366200 22 H -0.050904 -0.050904 0.360629 0.665397 -0.072749 23 H -0.035478 -0.035478 0.366200 -0.072749 0.618340 Mulliken charges: 1 1 C 0.074797 2 C 0.074797 3 C -0.149478 4 C -0.110661 5 C -0.110661 6 C -0.149478 7 H 0.168162 8 H 0.115826 9 H 0.115826 10 H 0.122807 11 H 0.122807 12 H 0.168162 13 C -0.285504 14 H 0.146377 15 H 0.146524 16 C -0.285504 17 H 0.146524 18 H 0.146377 19 O -0.473998 20 O -0.473998 21 C 0.199161 22 H 0.140603 23 H 0.150533 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.242959 2 C 0.242959 3 C -0.026671 4 C 0.005165 5 C 0.005165 6 C -0.026671 13 C 0.007396 16 C 0.007396 19 O -0.473998 20 O -0.473998 21 C 0.490298 Electronic spatial extent (au): = 1462.9360 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2919 Y= 0.0000 Z= -0.2504 Tot= 0.3846 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0587 YY= -66.2586 ZZ= -61.0978 XY= 0.0000 XZ= 2.5914 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5870 YY= -1.7869 ZZ= 3.3739 XY= 0.0000 XZ= 2.5914 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 35.3441 YYY= 0.0000 ZZZ= -4.5867 XYY= -4.5873 XXY= 0.0000 XXZ= 2.3255 XZZ= 4.2953 YZZ= 0.0000 YYZ= -4.6289 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.3989 YYYY= -454.0307 ZZZZ= -400.8075 XXXY= 0.0000 XXXZ= 25.2344 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -1.4107 ZZZY= 0.0000 XXYY= -270.3237 XXZZ= -230.4653 YYZZ= -137.0199 XXYZ= 0.0000 YYXZ= 2.4751 ZZXY= 0.0000 N-N= 6.505228846447D+02 E-N=-2.466014336086D+03 KE= 4.958562945967D+02 1|1| IMPERIAL COLLEGE-CHWS-127|FTS|RB3LYP|6-31G(d)|C9H12O2|OHC15|24-Ja n-2018|0||# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectiv ity integral=grid=ultrafine||Title Card Required||0,1|C,0.7397993171,- 0.6946085902,-0.9981192482|C,0.7397989194,0.6946088505,-0.9981189983|C ,-1.1760619905,1.3645254887,0.116407239|C,-2.1183705306,0.7038780743,- 0.6571036495|C,-2.118370757,-0.7038779,-0.6571035609|C,-1.176062903,-1 .3645257378,0.1164076348|H,0.4598836055,-1.3445439468,-1.8103656417|H, -2.6839162221,1.2443912085,-1.4136735048|H,-2.6839166264,-1.2443909233 ,-1.4136733755|H,-1.0737488183,-2.444693187,0.0223806063|H,-1.07374782 84,2.444692957,0.0223804525|H,0.4598839938,1.3445439409,-1.810365925|C ,-0.7295715573,-0.7790793251,1.4405927904|H,-1.4191877527,-1.141894290 6,2.2154205519|H,0.2532832299,-1.1835006756,1.7063865807|C,-0.72957154 88,0.7790790369,1.4405927607|H,0.2532830445,1.1835003595,1.706387236|H ,-1.4191883486,1.1418940508,2.2154199445|O,1.8231344394,-1.1479932794, -0.2490887883|O,1.8231343255,1.1479935335,-0.24908864|C,2.4318444865,0 .0000001536,0.3347412409|H,2.2649535712,0.0000000218,1.4206511567|H,3. 5084759511,0.0000001798,0.1191711377||Version=EM64W-G09RevD.01|State=1 -A|HF=-500.488669|RMSD=6.546e-009|RMSF=1.437e-005|Dipole=0.1114272,-0. 0000002,-0.1023554|Quadrupole=-1.045257,-1.3285381,2.3737951,-0.000000 4,2.047022,0.0000003|PG=C01 [X(C9H12O2)]||@ WE HAVE SEEN THAT MAN ON THE AVERAGE DOES NOT LIVE ABOVE TWO-AND-TWENTY YEARS. DURING THESE TWO AND TWENTY YEARS HE IS LIABLE TO TWO AND TWENTY THOUSAND EVILS, MANY OF WHICH ARE INCURABLE. YET EVEN IN THIS DREADFUL STATE MEN STILL STRUT AND POSE ON THE STAGE OF LIFE. THEY MAKE LOVE AT THE RISK OF DESTRUCTION, INTRIGUE, CARRY ON WAR, AND FORM PROJECTS, JUST AS IF THEY WERE TO LIVE IN LUXURY AND HAPPINESS FOR A THOUSAND AGES. -- VOLTAIRE Job cpu time: 0 days 0 hours 19 minutes 26.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Wed Jan 24 16:50:24 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex2\Exo_fromScratch\F_TSTfromIRC_TS_B3.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.7397993171,-0.6946085902,-0.9981192482 C,0,0.7397989194,0.6946088505,-0.9981189983 C,0,-1.1760619905,1.3645254887,0.116407239 C,0,-2.1183705306,0.7038780743,-0.6571036495 C,0,-2.118370757,-0.7038779,-0.6571035609 C,0,-1.176062903,-1.3645257378,0.1164076348 H,0,0.4598836055,-1.3445439468,-1.8103656417 H,0,-2.6839162221,1.2443912085,-1.4136735048 H,0,-2.6839166264,-1.2443909233,-1.4136733755 H,0,-1.0737488183,-2.444693187,0.0223806063 H,0,-1.0737478284,2.444692957,0.0223804525 H,0,0.4598839938,1.3445439409,-1.810365925 C,0,-0.7295715573,-0.7790793251,1.4405927904 H,0,-1.4191877527,-1.1418942906,2.2154205519 H,0,0.2532832299,-1.1835006756,1.7063865807 C,0,-0.7295715488,0.7790790369,1.4405927607 H,0,0.2532830445,1.1835003595,1.706387236 H,0,-1.4191883486,1.1418940508,2.2154199445 O,0,1.8231344394,-1.1479932794,-0.2490887883 O,0,1.8231343255,1.1479935335,-0.24908864 C,0,2.4318444865,0.0000001536,0.3347412409 H,0,2.2649535712,0.0000000218,1.4206511567 H,0,3.5084759511,0.0000001798,0.1191711377 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3892 calculate D2E/DX2 analytically ! ! R2 R(1,6) 2.3155 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0773 calculate D2E/DX2 analytically ! ! R4 R(1,19) 1.3929 calculate D2E/DX2 analytically ! ! R5 R(2,3) 2.3155 calculate D2E/DX2 analytically ! ! R6 R(2,12) 1.0773 calculate D2E/DX2 analytically ! ! R7 R(2,20) 1.3929 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.3866 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.0891 calculate D2E/DX2 analytically ! ! R10 R(3,16) 1.5151 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.4078 calculate D2E/DX2 analytically ! ! R12 R(4,8) 1.0883 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3866 calculate D2E/DX2 analytically ! ! R14 R(5,9) 1.0883 calculate D2E/DX2 analytically ! ! R15 R(6,10) 1.0891 calculate D2E/DX2 analytically ! ! R16 R(6,13) 1.5151 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.0989 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.0955 calculate D2E/DX2 analytically ! ! R19 R(13,16) 1.5582 calculate D2E/DX2 analytically ! ! R20 R(15,22) 2.3514 calculate D2E/DX2 analytically ! ! R21 R(16,17) 1.0955 calculate D2E/DX2 analytically ! ! R22 R(16,18) 1.0989 calculate D2E/DX2 analytically ! ! R23 R(17,22) 2.3514 calculate D2E/DX2 analytically ! ! R24 R(19,21) 1.4245 calculate D2E/DX2 analytically ! ! R25 R(20,21) 1.4245 calculate D2E/DX2 analytically ! ! R26 R(21,22) 1.0987 calculate D2E/DX2 analytically ! ! R27 R(21,23) 1.098 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 106.8172 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 127.1078 calculate D2E/DX2 analytically ! ! A3 A(2,1,19) 108.9954 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 88.4743 calculate D2E/DX2 analytically ! ! A5 A(6,1,19) 106.8885 calculate D2E/DX2 analytically ! ! A6 A(7,1,19) 114.2779 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 106.8173 calculate D2E/DX2 analytically ! ! A8 A(1,2,12) 127.1078 calculate D2E/DX2 analytically ! ! A9 A(1,2,20) 108.9954 calculate D2E/DX2 analytically ! ! A10 A(3,2,12) 88.4744 calculate D2E/DX2 analytically ! ! A11 A(3,2,20) 106.8885 calculate D2E/DX2 analytically ! ! A12 A(12,2,20) 114.2778 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 98.9709 calculate D2E/DX2 analytically ! ! A14 A(2,3,11) 99.6521 calculate D2E/DX2 analytically ! ! A15 A(2,3,16) 93.73 calculate D2E/DX2 analytically ! ! A16 A(4,3,11) 119.2244 calculate D2E/DX2 analytically ! ! A17 A(4,3,16) 120.2455 calculate D2E/DX2 analytically ! ! A18 A(11,3,16) 115.5322 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 118.4534 calculate D2E/DX2 analytically ! ! A20 A(3,4,8) 120.2861 calculate D2E/DX2 analytically ! ! A21 A(5,4,8) 119.7792 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 118.4534 calculate D2E/DX2 analytically ! ! A23 A(4,5,9) 119.7792 calculate D2E/DX2 analytically ! ! A24 A(6,5,9) 120.2861 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 98.9709 calculate D2E/DX2 analytically ! ! A26 A(1,6,10) 99.6521 calculate D2E/DX2 analytically ! ! A27 A(1,6,13) 93.7299 calculate D2E/DX2 analytically ! ! A28 A(5,6,10) 119.2244 calculate D2E/DX2 analytically ! ! A29 A(5,6,13) 120.2455 calculate D2E/DX2 analytically ! ! A30 A(10,6,13) 115.5322 calculate D2E/DX2 analytically ! ! A31 A(6,13,14) 107.682 calculate D2E/DX2 analytically ! ! A32 A(6,13,15) 109.4983 calculate D2E/DX2 analytically ! ! A33 A(6,13,16) 112.731 calculate D2E/DX2 analytically ! ! A34 A(14,13,15) 105.6678 calculate D2E/DX2 analytically ! ! A35 A(14,13,16) 109.2788 calculate D2E/DX2 analytically ! ! A36 A(15,13,16) 111.6634 calculate D2E/DX2 analytically ! ! A37 A(13,15,22) 123.5207 calculate D2E/DX2 analytically ! ! A38 A(3,16,13) 112.731 calculate D2E/DX2 analytically ! ! A39 A(3,16,17) 109.4983 calculate D2E/DX2 analytically ! ! A40 A(3,16,18) 107.682 calculate D2E/DX2 analytically ! ! A41 A(13,16,17) 111.6634 calculate D2E/DX2 analytically ! ! A42 A(13,16,18) 109.2788 calculate D2E/DX2 analytically ! ! A43 A(17,16,18) 105.6678 calculate D2E/DX2 analytically ! ! A44 A(16,17,22) 123.5207 calculate D2E/DX2 analytically ! ! A45 A(1,19,21) 106.883 calculate D2E/DX2 analytically ! ! A46 A(2,20,21) 106.883 calculate D2E/DX2 analytically ! ! A47 A(19,21,20) 107.3902 calculate D2E/DX2 analytically ! ! A48 A(19,21,22) 109.8876 calculate D2E/DX2 analytically ! ! A49 A(19,21,23) 109.7871 calculate D2E/DX2 analytically ! ! A50 A(20,21,22) 109.8876 calculate D2E/DX2 analytically ! ! A51 A(20,21,23) 109.7871 calculate D2E/DX2 analytically ! ! A52 A(22,21,23) 110.0597 calculate D2E/DX2 analytically ! ! A53 A(15,22,17) 60.4391 calculate D2E/DX2 analytically ! ! A54 A(15,22,21) 104.4812 calculate D2E/DX2 analytically ! ! A55 A(17,22,21) 104.4812 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,12) -101.1733 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,20) 115.1515 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) 101.1732 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,12) -0.0001 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,20) -143.6754 calculate D2E/DX2 analytically ! ! D7 D(19,1,2,3) -115.1514 calculate D2E/DX2 analytically ! ! D8 D(19,1,2,12) 143.6753 calculate D2E/DX2 analytically ! ! D9 D(19,1,2,20) 0.0 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) 56.5226 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,10) 178.4081 calculate D2E/DX2 analytically ! ! D12 D(2,1,6,13) -64.8981 calculate D2E/DX2 analytically ! ! D13 D(7,1,6,5) -71.9723 calculate D2E/DX2 analytically ! ! D14 D(7,1,6,10) 49.9131 calculate D2E/DX2 analytically ! ! D15 D(7,1,6,13) 166.607 calculate D2E/DX2 analytically ! ! D16 D(19,1,6,5) 173.0819 calculate D2E/DX2 analytically ! ! D17 D(19,1,6,10) -65.0326 calculate D2E/DX2 analytically ! ! D18 D(19,1,6,13) 51.6612 calculate D2E/DX2 analytically ! ! D19 D(2,1,19,21) 5.6432 calculate D2E/DX2 analytically ! ! D20 D(6,1,19,21) -109.4622 calculate D2E/DX2 analytically ! ! D21 D(7,1,19,21) 154.429 calculate D2E/DX2 analytically ! ! D22 D(1,2,3,4) -56.5226 calculate D2E/DX2 analytically ! ! D23 D(1,2,3,11) -178.4081 calculate D2E/DX2 analytically ! ! D24 D(1,2,3,16) 64.8981 calculate D2E/DX2 analytically ! ! D25 D(12,2,3,4) 71.9723 calculate D2E/DX2 analytically ! ! D26 D(12,2,3,11) -49.9132 calculate D2E/DX2 analytically ! ! D27 D(12,2,3,16) -166.607 calculate D2E/DX2 analytically ! ! D28 D(20,2,3,4) -173.0819 calculate D2E/DX2 analytically ! ! D29 D(20,2,3,11) 65.0326 calculate D2E/DX2 analytically ! ! D30 D(20,2,3,16) -51.6612 calculate D2E/DX2 analytically ! ! D31 D(1,2,20,21) -5.6432 calculate D2E/DX2 analytically ! ! D32 D(3,2,20,21) 109.4622 calculate D2E/DX2 analytically ! ! D33 D(12,2,20,21) -154.4289 calculate D2E/DX2 analytically ! ! D34 D(2,3,4,5) 65.248 calculate D2E/DX2 analytically ! ! D35 D(2,3,4,8) -100.8397 calculate D2E/DX2 analytically ! ! D36 D(11,3,4,5) 171.6762 calculate D2E/DX2 analytically ! ! D37 D(11,3,4,8) 5.5885 calculate D2E/DX2 analytically ! ! D38 D(16,3,4,5) -34.4402 calculate D2E/DX2 analytically ! ! D39 D(16,3,4,8) 159.4722 calculate D2E/DX2 analytically ! ! D40 D(2,3,16,13) -70.0218 calculate D2E/DX2 analytically ! ! D41 D(2,3,16,17) 54.9331 calculate D2E/DX2 analytically ! ! D42 D(2,3,16,18) 169.3626 calculate D2E/DX2 analytically ! ! D43 D(4,3,16,13) 32.6226 calculate D2E/DX2 analytically ! ! D44 D(4,3,16,17) 157.5775 calculate D2E/DX2 analytically ! ! D45 D(4,3,16,18) -87.993 calculate D2E/DX2 analytically ! ! D46 D(11,3,16,13) -172.5751 calculate D2E/DX2 analytically ! ! D47 D(11,3,16,17) -47.6202 calculate D2E/DX2 analytically ! ! D48 D(11,3,16,18) 66.8094 calculate D2E/DX2 analytically ! ! D49 D(3,4,5,6) 0.0 calculate D2E/DX2 analytically ! ! D50 D(3,4,5,9) -166.1601 calculate D2E/DX2 analytically ! ! D51 D(8,4,5,6) 166.1601 calculate D2E/DX2 analytically ! ! D52 D(8,4,5,9) 0.0 calculate D2E/DX2 analytically ! ! D53 D(4,5,6,1) -65.2479 calculate D2E/DX2 analytically ! ! D54 D(4,5,6,10) -171.6762 calculate D2E/DX2 analytically ! ! D55 D(4,5,6,13) 34.4401 calculate D2E/DX2 analytically ! ! D56 D(9,5,6,1) 100.8398 calculate D2E/DX2 analytically ! ! D57 D(9,5,6,10) -5.5885 calculate D2E/DX2 analytically ! ! D58 D(9,5,6,13) -159.4722 calculate D2E/DX2 analytically ! ! D59 D(1,6,13,14) -169.3626 calculate D2E/DX2 analytically ! ! D60 D(1,6,13,15) -54.933 calculate D2E/DX2 analytically ! ! D61 D(1,6,13,16) 70.0219 calculate D2E/DX2 analytically ! ! D62 D(5,6,13,14) 87.993 calculate D2E/DX2 analytically ! ! D63 D(5,6,13,15) -157.5774 calculate D2E/DX2 analytically ! ! D64 D(5,6,13,16) -32.6225 calculate D2E/DX2 analytically ! ! D65 D(10,6,13,14) -66.8094 calculate D2E/DX2 analytically ! ! D66 D(10,6,13,15) 47.6202 calculate D2E/DX2 analytically ! ! D67 D(10,6,13,16) 172.5751 calculate D2E/DX2 analytically ! ! D68 D(6,13,15,22) 101.4545 calculate D2E/DX2 analytically ! ! D69 D(14,13,15,22) -142.8263 calculate D2E/DX2 analytically ! ! D70 D(16,13,15,22) -24.1164 calculate D2E/DX2 analytically ! ! D71 D(6,13,16,3) 0.0 calculate D2E/DX2 analytically ! ! D72 D(6,13,16,17) -123.7658 calculate D2E/DX2 analytically ! ! D73 D(6,13,16,18) 119.6969 calculate D2E/DX2 analytically ! ! D74 D(14,13,16,3) -119.697 calculate D2E/DX2 analytically ! ! D75 D(14,13,16,17) 116.5373 calculate D2E/DX2 analytically ! ! D76 D(14,13,16,18) 0.0 calculate D2E/DX2 analytically ! ! D77 D(15,13,16,3) 123.7657 calculate D2E/DX2 analytically ! ! D78 D(15,13,16,17) 0.0 calculate D2E/DX2 analytically ! ! D79 D(15,13,16,18) -116.5374 calculate D2E/DX2 analytically ! ! D80 D(13,15,22,17) 26.069 calculate D2E/DX2 analytically ! ! D81 D(13,15,22,21) -72.583 calculate D2E/DX2 analytically ! ! D82 D(3,16,17,22) -101.4545 calculate D2E/DX2 analytically ! ! D83 D(13,16,17,22) 24.1165 calculate D2E/DX2 analytically ! ! D84 D(18,16,17,22) 142.8264 calculate D2E/DX2 analytically ! ! D85 D(16,17,22,15) -26.0691 calculate D2E/DX2 analytically ! ! D86 D(16,17,22,21) 72.583 calculate D2E/DX2 analytically ! ! D87 D(1,19,21,20) -9.0349 calculate D2E/DX2 analytically ! ! D88 D(1,19,21,22) 110.4618 calculate D2E/DX2 analytically ! ! D89 D(1,19,21,23) -128.3543 calculate D2E/DX2 analytically ! ! D90 D(2,20,21,19) 9.035 calculate D2E/DX2 analytically ! ! D91 D(2,20,21,22) -110.4618 calculate D2E/DX2 analytically ! ! D92 D(2,20,21,23) 128.3544 calculate D2E/DX2 analytically ! ! D93 D(19,21,22,15) -27.659 calculate D2E/DX2 analytically ! ! D94 D(19,21,22,17) -90.3008 calculate D2E/DX2 analytically ! ! D95 D(20,21,22,15) 90.3008 calculate D2E/DX2 analytically ! ! D96 D(20,21,22,17) 27.659 calculate D2E/DX2 analytically ! ! D97 D(23,21,22,15) -148.6791 calculate D2E/DX2 analytically ! ! D98 D(23,21,22,17) 148.6791 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.739799 -0.694609 -0.998119 2 6 0 0.739799 0.694609 -0.998119 3 6 0 -1.176062 1.364525 0.116407 4 6 0 -2.118371 0.703878 -0.657104 5 6 0 -2.118371 -0.703878 -0.657104 6 6 0 -1.176063 -1.364526 0.116408 7 1 0 0.459884 -1.344544 -1.810366 8 1 0 -2.683916 1.244391 -1.413674 9 1 0 -2.683917 -1.244391 -1.413673 10 1 0 -1.073749 -2.444693 0.022381 11 1 0 -1.073748 2.444693 0.022380 12 1 0 0.459884 1.344544 -1.810366 13 6 0 -0.729572 -0.779079 1.440593 14 1 0 -1.419188 -1.141894 2.215421 15 1 0 0.253283 -1.183501 1.706387 16 6 0 -0.729572 0.779079 1.440593 17 1 0 0.253283 1.183500 1.706387 18 1 0 -1.419188 1.141894 2.215420 19 8 0 1.823134 -1.147993 -0.249089 20 8 0 1.823134 1.147994 -0.249089 21 6 0 2.431844 0.000000 0.334741 22 1 0 2.264954 0.000000 1.420651 23 1 0 3.508476 0.000000 0.119171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389217 0.000000 3 C 3.025347 2.315487 0.000000 4 C 3.200186 2.878456 1.386622 0.000000 5 C 2.878457 3.200186 2.400949 1.407756 0.000000 6 C 2.315489 3.025348 2.729051 2.400949 1.386622 7 H 1.077271 2.212745 3.705108 3.489046 2.896181 8 H 3.956543 3.492388 2.151558 1.088299 2.165177 9 H 3.492388 3.956543 3.379529 2.165177 1.088299 10 H 2.719039 3.766377 3.811752 3.386212 2.140881 11 H 3.766376 2.719038 1.089069 2.140881 3.386212 12 H 2.212745 1.077271 2.527681 2.896181 3.489046 13 C 2.848421 3.205951 2.558879 2.920318 2.516893 14 H 3.897195 4.284951 3.278278 3.485273 2.988664 15 H 2.791069 3.328415 3.326184 3.843569 3.382435 16 C 3.205951 2.848421 1.515113 2.516893 2.920318 17 H 3.328415 2.791069 2.145655 3.382435 3.843570 18 H 4.284951 3.897194 2.124742 2.988663 3.485272 19 O 1.392918 2.264916 3.929570 4.373942 3.987377 20 O 2.264916 1.392918 3.029134 3.987377 4.373942 21 C 2.263187 2.263187 3.863494 4.709953 4.709953 22 H 2.942622 2.942623 3.924738 4.901636 4.901637 23 H 3.065353 3.065353 4.879225 5.723587 5.723587 6 7 8 9 10 6 C 0.000000 7 H 2.527682 0.000000 8 H 3.379529 4.091873 0.000000 9 H 2.151558 3.170312 2.488782 0.000000 10 H 1.089069 2.630839 4.273668 2.468930 0.000000 11 H 3.811752 4.479877 2.468930 4.273668 4.889386 12 H 3.705110 2.689088 3.170312 4.091874 4.479878 13 C 1.515113 3.507604 4.007584 3.490389 2.214510 14 H 2.124742 4.447351 4.523740 3.844524 2.574109 15 H 2.145655 3.526495 4.925096 4.285513 2.487468 16 C 2.558879 4.061195 3.490389 4.007584 3.538713 17 H 3.326184 4.336040 4.285514 4.925097 4.214342 18 H 3.278277 5.091192 3.844524 4.523739 4.218099 19 O 3.029135 2.081987 5.233858 4.656078 3.185445 20 O 3.929571 3.241725 4.656077 5.233858 4.623097 21 C 3.863495 3.209036 5.547655 5.547655 4.285240 22 H 3.924739 3.937708 5.837227 5.837227 4.367908 23 H 4.879226 3.850302 6.499526 6.499527 5.194485 11 12 13 14 15 11 H 0.000000 12 H 2.630839 0.000000 13 C 3.538713 4.061196 0.000000 14 H 4.218099 5.091193 1.098892 0.000000 15 H 4.214342 4.336040 1.095539 1.748715 0.000000 16 C 2.214510 3.507604 1.558158 2.183132 2.210966 17 H 2.487468 3.526496 2.210966 2.909250 2.367001 18 H 2.574109 4.447351 2.183132 2.283788 2.909250 19 O 4.623096 3.241725 3.083412 4.072652 2.507903 20 O 3.185444 2.081987 3.617311 4.672263 3.424059 21 C 4.285239 3.209036 3.438666 4.435237 2.833410 22 H 4.367907 3.937708 3.094276 3.938081 2.351412 23 H 5.194484 3.850302 4.507124 5.475404 3.810014 16 17 18 19 20 16 C 0.000000 17 H 1.095539 0.000000 18 H 1.098892 1.748716 0.000000 19 O 3.617311 3.424059 4.672263 0.000000 20 O 3.083412 2.507903 4.072652 2.295987 0.000000 21 C 3.438666 2.833411 4.435237 1.424526 1.424526 22 H 3.094276 2.351412 3.938081 2.073915 2.073915 23 H 4.507124 3.810014 5.475405 2.072168 2.072168 21 22 23 21 C 0.000000 22 H 1.098660 0.000000 23 H 1.098001 1.800055 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.758511 -0.694608 -0.970853 2 6 0 0.758511 0.694609 -0.970852 3 6 0 -1.193988 1.364526 0.078166 4 6 0 -2.109566 0.703879 -0.726808 5 6 0 -2.109566 -0.703877 -0.726809 6 6 0 -1.193990 -1.364526 0.078165 7 1 0 0.506258 -1.344543 -1.792112 8 1 0 -2.649170 1.244392 -1.502093 9 1 0 -2.649171 -1.244390 -1.502094 10 1 0 -1.088551 -2.444693 -0.012345 11 1 0 -1.088549 2.444693 -0.012342 12 1 0 0.506259 1.344545 -1.792111 13 6 0 -0.792590 -0.779080 1.416709 14 1 0 -1.508046 -1.141895 2.167742 15 1 0 0.180701 -1.183502 1.715629 16 6 0 -0.792590 0.779078 1.416709 17 1 0 0.180701 1.183499 1.715631 18 1 0 -1.508046 1.141893 2.167743 19 8 0 1.815864 -1.147993 -0.185571 20 8 0 1.815864 1.147993 -0.185570 21 6 0 2.404457 0.000000 0.418535 22 1 0 2.200893 -0.000001 1.498172 23 1 0 3.487770 0.000000 0.239543 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100536 1.0126952 0.9486293 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.5228846447 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex2\Exo_fromScratch\F_TSTfromIRC_TS_B3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.488668970 A.U. after 1 cycles NFock= 1 Conv=0.15D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.78D+02 8.75D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.96D+01 1.04D+00. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 2.55D-01 9.84D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 6.80D-04 4.84D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.05D-06 1.29D-04. 54 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.07D-10 3.72D-06. 6 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 6.93D-13 9.78D-08. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 5.60D-16 2.93D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 407 with 72 vectors. Isotropic polarizability for W= 0.000000 101.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17684 -19.17683 -10.29231 -10.23860 -10.23802 Alpha occ. eigenvalues -- -10.18643 -10.18641 -10.18036 -10.18019 -10.16936 Alpha occ. eigenvalues -- -10.16886 -1.10713 -1.01317 -0.82908 -0.76590 Alpha occ. eigenvalues -- -0.73369 -0.72867 -0.64377 -0.61451 -0.60398 Alpha occ. eigenvalues -- -0.58467 -0.53236 -0.51151 -0.49417 -0.47020 Alpha occ. eigenvalues -- -0.44670 -0.44356 -0.44106 -0.40558 -0.39790 Alpha occ. eigenvalues -- -0.38963 -0.38414 -0.37326 -0.35525 -0.34881 Alpha occ. eigenvalues -- -0.32858 -0.31942 -0.31708 -0.28625 -0.19800 Alpha occ. eigenvalues -- -0.18560 Alpha virt. eigenvalues -- -0.00698 0.01018 0.08377 0.11232 0.11912 Alpha virt. eigenvalues -- 0.12247 0.12316 0.13517 0.14425 0.14526 Alpha virt. eigenvalues -- 0.16393 0.17145 0.17764 0.19270 0.19772 Alpha virt. eigenvalues -- 0.20300 0.22882 0.23611 0.24270 0.24913 Alpha virt. eigenvalues -- 0.30440 0.31361 0.32662 0.37011 0.43215 Alpha virt. eigenvalues -- 0.47398 0.47794 0.49140 0.50827 0.52316 Alpha virt. eigenvalues -- 0.54651 0.54787 0.54867 0.56890 0.57935 Alpha virt. eigenvalues -- 0.60745 0.61336 0.61822 0.63632 0.66310 Alpha virt. eigenvalues -- 0.67864 0.71284 0.72295 0.74095 0.75192 Alpha virt. eigenvalues -- 0.77534 0.79576 0.79876 0.81066 0.82848 Alpha virt. eigenvalues -- 0.84199 0.85444 0.86452 0.88062 0.88447 Alpha virt. eigenvalues -- 0.88520 0.88709 0.89806 0.91380 0.93717 Alpha virt. eigenvalues -- 0.94028 0.95122 1.00797 1.01440 1.02297 Alpha virt. eigenvalues -- 1.02719 1.09205 1.09918 1.11414 1.14919 Alpha virt. eigenvalues -- 1.15181 1.18938 1.20406 1.25130 1.26444 Alpha virt. eigenvalues -- 1.36727 1.37043 1.39834 1.42715 1.43217 Alpha virt. eigenvalues -- 1.43861 1.47573 1.49205 1.52644 1.58531 Alpha virt. eigenvalues -- 1.63997 1.66107 1.72040 1.72342 1.75845 Alpha virt. eigenvalues -- 1.77090 1.79420 1.86000 1.87774 1.88529 Alpha virt. eigenvalues -- 1.90843 1.93559 1.95824 1.97649 1.97828 Alpha virt. eigenvalues -- 1.98101 2.00055 2.01934 2.04153 2.08886 Alpha virt. eigenvalues -- 2.12026 2.14078 2.16026 2.23003 2.25489 Alpha virt. eigenvalues -- 2.26209 2.27979 2.29194 2.30952 2.31852 Alpha virt. eigenvalues -- 2.37118 2.40149 2.43436 2.44805 2.45142 Alpha virt. eigenvalues -- 2.48406 2.52227 2.54540 2.59887 2.62736 Alpha virt. eigenvalues -- 2.64516 2.67572 2.69296 2.69442 2.73616 Alpha virt. eigenvalues -- 2.76583 2.80385 2.86682 2.87987 2.94455 Alpha virt. eigenvalues -- 3.10579 3.13114 4.00618 4.10567 4.12768 Alpha virt. eigenvalues -- 4.25201 4.26811 4.36204 4.37021 4.44855 Alpha virt. eigenvalues -- 4.48938 4.64964 4.87450 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.923711 0.490186 -0.006324 -0.022838 -0.016902 0.109700 2 C 0.490186 4.923712 0.109700 -0.016902 -0.022838 -0.006324 3 C -0.006324 0.109700 4.999291 0.553371 -0.043950 -0.022705 4 C -0.022838 -0.016902 0.553371 4.906274 0.509960 -0.043950 5 C -0.016902 -0.022838 -0.043950 0.509960 4.906273 0.553371 6 C 0.109700 -0.006324 -0.022705 -0.043950 0.553371 4.999291 7 H 0.381023 -0.042181 0.001041 0.002108 -0.004215 -0.018640 8 H -0.000074 0.000631 -0.052127 0.367132 -0.051749 0.006076 9 H 0.000631 -0.000074 0.006076 -0.051749 0.367132 -0.052127 10 H -0.008907 0.001100 0.000137 0.007379 -0.042416 0.361915 11 H 0.001100 -0.008907 0.361915 -0.042416 0.007379 0.000137 12 H -0.042181 0.381023 -0.018641 -0.004215 0.002108 0.001041 13 C -0.004123 -0.014419 -0.033027 -0.031229 -0.023524 0.374483 14 H 0.002065 0.000341 0.002384 0.001689 -0.005867 -0.039440 15 H -0.010501 0.000554 0.001388 0.001073 0.003494 -0.033808 16 C -0.014419 -0.004123 0.374483 -0.023524 -0.031229 -0.033027 17 H 0.000554 -0.010501 -0.033808 0.003494 0.001073 0.001388 18 H 0.000341 0.002065 -0.039440 -0.005867 0.001689 0.002384 19 O 0.230629 -0.039161 -0.000388 0.000474 0.000580 -0.010800 20 O -0.039161 0.230629 -0.010800 0.000580 0.000474 -0.000388 21 C -0.058170 -0.058170 0.000261 -0.000126 -0.000126 0.000261 22 H 0.004885 0.004885 0.000713 -0.000061 -0.000061 0.000713 23 H 0.003980 0.003980 -0.000074 0.000006 0.000006 -0.000074 7 8 9 10 11 12 1 C 0.381023 -0.000074 0.000631 -0.008907 0.001100 -0.042181 2 C -0.042181 0.000631 -0.000074 0.001100 -0.008907 0.381023 3 C 0.001041 -0.052127 0.006076 0.000137 0.361915 -0.018641 4 C 0.002108 0.367132 -0.051749 0.007379 -0.042416 -0.004215 5 C -0.004215 -0.051749 0.367132 -0.042416 0.007379 0.002108 6 C -0.018640 0.006076 -0.052127 0.361915 0.000137 0.001041 7 H 0.540723 0.000020 0.000298 -0.000380 -0.000034 -0.000192 8 H 0.000020 0.624216 -0.007408 -0.000145 -0.007993 0.000298 9 H 0.000298 -0.007408 0.624216 -0.007993 -0.000145 0.000020 10 H -0.000380 -0.000145 -0.007993 0.613630 -0.000004 -0.000034 11 H -0.000034 -0.007993 -0.000145 -0.000004 0.613630 -0.000380 12 H -0.000192 0.000298 0.000020 -0.000034 -0.000380 0.540723 13 C 0.000462 -0.000156 0.005698 -0.051198 0.005215 0.000286 14 H -0.000059 -0.000001 -0.000050 -0.000656 -0.000112 0.000003 15 H 0.000522 0.000017 -0.000199 -0.000666 -0.000156 -0.000050 16 C 0.000286 0.005698 -0.000156 0.005215 -0.051198 0.000462 17 H -0.000050 -0.000199 0.000017 -0.000156 -0.000666 0.000522 18 H 0.000003 -0.000050 -0.000001 -0.000112 -0.000656 -0.000059 19 O -0.036734 0.000001 -0.000014 0.000524 -0.000011 0.002500 20 O 0.002500 -0.000014 0.000001 -0.000011 0.000524 -0.036734 21 C 0.005648 0.000000 0.000000 -0.000038 -0.000038 0.005648 22 H -0.000394 0.000000 0.000000 0.000009 0.000009 -0.000394 23 H 0.000082 0.000000 0.000000 0.000000 0.000000 0.000082 13 14 15 16 17 18 1 C -0.004123 0.002065 -0.010501 -0.014419 0.000554 0.000341 2 C -0.014419 0.000341 0.000554 -0.004123 -0.010501 0.002065 3 C -0.033027 0.002384 0.001388 0.374483 -0.033808 -0.039440 4 C -0.031229 0.001689 0.001073 -0.023524 0.003494 -0.005867 5 C -0.023524 -0.005867 0.003494 -0.031229 0.001073 0.001689 6 C 0.374483 -0.039440 -0.033808 -0.033027 0.001388 0.002384 7 H 0.000462 -0.000059 0.000522 0.000286 -0.000050 0.000003 8 H -0.000156 -0.000001 0.000017 0.005698 -0.000199 -0.000050 9 H 0.005698 -0.000050 -0.000199 -0.000156 0.000017 -0.000001 10 H -0.051198 -0.000656 -0.000666 0.005215 -0.000156 -0.000112 11 H 0.005215 -0.000112 -0.000156 -0.051198 -0.000666 -0.000656 12 H 0.000286 0.000003 -0.000050 0.000462 0.000522 -0.000059 13 C 5.060548 0.375827 0.352751 0.333676 -0.027674 -0.034063 14 H 0.375827 0.602107 -0.042573 -0.034063 0.004406 -0.012450 15 H 0.352751 -0.042573 0.605943 -0.027674 -0.012410 0.004406 16 C 0.333676 -0.034063 -0.027674 5.060548 0.352751 0.375827 17 H -0.027674 0.004406 -0.012410 0.352751 0.605943 -0.042573 18 H -0.034063 -0.012450 0.004406 0.375827 -0.042573 0.602107 19 O -0.004492 0.000029 0.013071 0.000320 0.000123 -0.000028 20 O 0.000320 -0.000028 0.000123 -0.004492 0.013071 0.000029 21 C -0.000445 -0.000014 -0.000290 -0.000445 -0.000290 -0.000014 22 H 0.000522 0.000088 -0.001799 0.000522 -0.001799 0.000088 23 H 0.000065 -0.000002 0.000258 0.000065 0.000258 -0.000002 19 20 21 22 23 1 C 0.230629 -0.039161 -0.058170 0.004885 0.003980 2 C -0.039161 0.230629 -0.058170 0.004885 0.003980 3 C -0.000388 -0.010800 0.000261 0.000713 -0.000074 4 C 0.000474 0.000580 -0.000126 -0.000061 0.000006 5 C 0.000580 0.000474 -0.000126 -0.000061 0.000006 6 C -0.010800 -0.000388 0.000261 0.000713 -0.000074 7 H -0.036734 0.002500 0.005648 -0.000394 0.000082 8 H 0.000001 -0.000014 0.000000 0.000000 0.000000 9 H -0.000014 0.000001 0.000000 0.000000 0.000000 10 H 0.000524 -0.000011 -0.000038 0.000009 0.000000 11 H -0.000011 0.000524 -0.000038 0.000009 0.000000 12 H 0.002500 -0.036734 0.005648 -0.000394 0.000082 13 C -0.004492 0.000320 -0.000445 0.000522 0.000065 14 H 0.000029 -0.000028 -0.000014 0.000088 -0.000002 15 H 0.013071 0.000123 -0.000290 -0.001799 0.000258 16 C 0.000320 -0.004492 -0.000445 0.000522 0.000065 17 H 0.000123 0.013071 -0.000290 -0.001799 0.000258 18 H -0.000028 0.000029 -0.000014 0.000088 -0.000002 19 O 8.190597 -0.042474 0.255634 -0.050904 -0.035478 20 O -0.042474 8.190597 0.255634 -0.050904 -0.035478 21 C 0.255634 0.255634 4.669088 0.360629 0.366200 22 H -0.050904 -0.050904 0.360629 0.665397 -0.072749 23 H -0.035478 -0.035478 0.366200 -0.072749 0.618340 Mulliken charges: 1 1 C 0.074797 2 C 0.074797 3 C -0.149478 4 C -0.110661 5 C -0.110661 6 C -0.149478 7 H 0.168162 8 H 0.115826 9 H 0.115826 10 H 0.122807 11 H 0.122807 12 H 0.168162 13 C -0.285504 14 H 0.146377 15 H 0.146524 16 C -0.285504 17 H 0.146524 18 H 0.146377 19 O -0.473998 20 O -0.473999 21 C 0.199161 22 H 0.140603 23 H 0.150533 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.242959 2 C 0.242959 3 C -0.026671 4 C 0.005165 5 C 0.005165 6 C -0.026671 13 C 0.007396 16 C 0.007396 19 O -0.473998 20 O -0.473999 21 C 0.490298 APT charges: 1 1 C 0.345779 2 C 0.345779 3 C 0.123521 4 C -0.099192 5 C -0.099191 6 C 0.123520 7 H 0.008124 8 H 0.001912 9 H 0.001912 10 H -0.027096 11 H -0.027096 12 H 0.008124 13 C 0.068951 14 H -0.041901 15 H -0.021301 16 C 0.068951 17 H -0.021301 18 H -0.041901 19 O -0.678481 20 O -0.678480 21 C 0.788442 22 H -0.070682 23 H -0.078392 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.353903 2 C 0.353903 3 C 0.096424 4 C -0.097280 5 C -0.097279 6 C 0.096424 13 C 0.005749 16 C 0.005749 19 O -0.678481 20 O -0.678480 21 C 0.639368 Electronic spatial extent (au): = 1462.9360 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2919 Y= 0.0000 Z= -0.2504 Tot= 0.3846 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0587 YY= -66.2586 ZZ= -61.0978 XY= 0.0000 XZ= 2.5914 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5870 YY= -1.7869 ZZ= 3.3739 XY= 0.0000 XZ= 2.5914 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 35.3441 YYY= 0.0000 ZZZ= -4.5868 XYY= -4.5873 XXY= 0.0000 XXZ= 2.3255 XZZ= 4.2953 YZZ= 0.0000 YYZ= -4.6289 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.3989 YYYY= -454.0307 ZZZZ= -400.8076 XXXY= 0.0000 XXXZ= 25.2344 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -1.4107 ZZZY= 0.0000 XXYY= -270.3237 XXZZ= -230.4653 YYZZ= -137.0199 XXYZ= 0.0000 YYXZ= 2.4751 ZZXY= 0.0000 N-N= 6.505228846447D+02 E-N=-2.466014333281D+03 KE= 4.958562938366D+02 Exact polarizability: 121.195 0.000 96.577 6.400 0.000 86.091 Approx polarizability: 204.024 0.000 180.116 8.212 0.000 127.239 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -528.9555 -6.1598 -0.0009 0.0004 0.0006 2.3545 Low frequencies --- 12.7534 98.5146 123.2520 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 22.5913898 5.1139850 9.0105321 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -528.9554 98.5090 123.2477 Red. masses -- 6.9477 4.2688 2.4715 Frc consts -- 1.1453 0.0244 0.0221 IR Inten -- 0.4146 0.0098 10.0880 Atom AN X Y Z X Y Z X Y Z 1 6 0.28 0.10 -0.20 -0.05 0.06 -0.06 0.00 0.00 -0.02 2 6 0.28 -0.10 -0.20 0.05 0.06 0.06 0.00 0.00 -0.02 3 6 -0.33 0.08 0.14 -0.19 0.06 -0.01 0.01 0.00 0.03 4 6 -0.01 0.06 0.03 -0.08 -0.09 -0.02 0.02 0.00 0.02 5 6 -0.01 -0.06 0.03 0.08 -0.09 0.02 0.02 0.00 0.02 6 6 -0.33 -0.08 0.14 0.19 0.06 0.01 0.01 0.00 0.03 7 1 -0.23 -0.15 0.19 -0.07 0.18 -0.15 -0.04 0.00 -0.01 8 1 0.16 -0.01 -0.14 -0.14 -0.17 -0.03 0.03 0.00 0.01 9 1 0.16 0.01 -0.14 0.14 -0.17 0.03 0.03 0.00 0.01 10 1 -0.16 -0.06 0.05 0.31 0.06 0.07 0.02 0.00 0.03 11 1 -0.16 0.06 0.05 -0.31 0.06 -0.07 0.02 0.00 0.03 12 1 -0.23 0.15 0.19 0.07 0.18 0.15 -0.04 0.00 -0.01 13 6 0.00 0.00 -0.02 0.07 0.15 0.02 -0.03 0.00 0.04 14 1 0.11 0.02 0.10 0.07 0.10 -0.02 -0.06 0.01 0.02 15 1 0.03 -0.01 -0.14 0.09 0.24 0.08 -0.04 -0.01 0.08 16 6 0.00 0.00 -0.02 -0.07 0.15 -0.02 -0.03 0.00 0.04 17 1 0.03 0.01 -0.14 -0.09 0.24 -0.08 -0.04 0.01 0.08 18 1 0.11 -0.02 0.10 -0.07 0.10 0.02 -0.06 -0.01 0.02 19 8 0.03 -0.02 0.03 -0.03 -0.08 -0.15 0.09 0.01 -0.13 20 8 0.03 0.02 0.03 0.03 -0.08 0.15 0.09 -0.01 -0.13 21 6 0.04 0.00 0.01 0.00 -0.18 0.00 -0.18 0.00 0.15 22 1 0.04 0.00 0.01 0.00 -0.30 0.00 -0.67 0.00 0.06 23 1 0.04 0.00 0.01 0.00 -0.18 0.00 -0.11 0.00 0.63 4 5 6 A A A Frequencies -- 135.1222 172.9583 199.8773 Red. masses -- 4.5113 4.0381 1.8502 Frc consts -- 0.0485 0.0712 0.0435 IR Inten -- 0.0263 0.4461 0.0461 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.07 -0.09 0.02 0.00 -0.09 -0.01 -0.02 0.00 2 6 -0.06 0.07 0.09 0.02 0.00 -0.09 0.01 -0.02 0.00 3 6 0.21 -0.07 -0.16 0.04 0.00 -0.06 0.00 0.02 0.01 4 6 0.08 -0.02 -0.08 -0.05 0.00 0.06 0.02 0.03 -0.02 5 6 -0.08 -0.02 0.08 -0.05 0.00 0.06 -0.02 0.03 0.02 6 6 -0.21 -0.07 0.16 0.04 0.00 -0.06 0.00 0.02 -0.01 7 1 -0.09 0.09 -0.06 0.09 -0.01 -0.10 0.00 -0.03 0.01 8 1 0.16 -0.05 -0.15 -0.15 0.00 0.13 0.06 0.02 -0.06 9 1 -0.16 -0.05 0.15 -0.15 0.00 0.13 -0.06 0.02 0.06 10 1 -0.28 -0.08 0.22 0.04 0.00 -0.07 -0.03 0.01 -0.02 11 1 0.28 -0.08 -0.22 0.04 0.00 -0.07 0.03 0.01 0.02 12 1 0.09 0.09 0.06 0.09 0.01 -0.10 0.00 -0.03 -0.01 13 6 0.03 0.01 0.05 0.21 0.00 -0.11 0.16 -0.01 -0.05 14 1 0.20 0.04 0.23 0.30 0.01 -0.02 0.42 -0.21 0.10 15 1 0.10 0.05 -0.13 0.24 -0.02 -0.23 0.31 0.16 -0.31 16 6 -0.03 0.01 -0.05 0.21 0.00 -0.11 -0.16 -0.01 0.05 17 1 -0.10 0.05 0.13 0.24 0.02 -0.23 -0.31 0.16 0.31 18 1 -0.20 0.04 -0.23 0.30 -0.01 -0.02 -0.42 -0.21 -0.10 19 8 0.08 0.02 -0.18 -0.12 0.00 0.09 -0.04 -0.01 0.05 20 8 -0.08 0.02 0.18 -0.12 0.00 0.09 0.04 -0.01 -0.05 21 6 0.00 -0.02 0.00 -0.19 0.00 0.15 0.00 0.00 0.00 22 1 0.00 -0.21 0.00 -0.30 0.00 0.13 0.00 0.05 0.00 23 1 0.00 0.06 0.00 -0.17 0.00 0.27 0.00 -0.05 0.00 7 8 9 A A A Frequencies -- 244.3124 278.3907 369.6467 Red. masses -- 6.9596 4.5422 3.0235 Frc consts -- 0.2447 0.2074 0.2434 IR Inten -- 0.3916 0.2555 0.6290 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 -0.25 0.00 -0.05 0.01 -0.12 -0.12 0.00 0.16 2 6 -0.12 -0.25 0.00 -0.05 -0.01 -0.12 -0.12 0.00 0.16 3 6 -0.06 0.10 0.08 0.05 0.01 0.10 -0.12 0.01 0.04 4 6 -0.02 0.12 0.03 0.25 0.00 -0.08 0.04 0.00 -0.12 5 6 0.02 0.12 -0.03 0.25 0.00 -0.08 0.04 0.00 -0.12 6 6 0.06 0.10 -0.08 0.05 -0.01 0.10 -0.12 -0.01 0.04 7 1 0.22 -0.31 0.01 -0.08 -0.03 -0.07 -0.18 0.01 0.17 8 1 -0.02 0.14 0.05 0.46 0.00 -0.23 0.15 0.02 -0.18 9 1 0.02 0.14 -0.05 0.46 0.00 -0.23 0.15 -0.02 -0.18 10 1 0.00 0.09 -0.06 0.08 -0.01 0.12 -0.20 -0.03 0.08 11 1 0.00 0.09 0.06 0.08 0.01 0.12 -0.20 0.03 0.08 12 1 -0.22 -0.31 -0.01 -0.08 0.03 -0.07 -0.18 -0.01 0.17 13 6 0.04 0.08 -0.05 0.00 0.00 0.11 0.13 0.00 -0.04 14 1 0.05 0.01 -0.07 -0.02 -0.01 0.09 0.32 0.00 0.15 15 1 0.05 0.10 -0.06 -0.01 0.00 0.14 0.19 -0.01 -0.28 16 6 -0.04 0.08 0.05 0.00 0.00 0.11 0.13 0.00 -0.04 17 1 -0.05 0.10 0.06 -0.01 0.00 0.14 0.19 0.01 -0.28 18 1 -0.05 0.01 0.07 -0.02 0.01 0.09 0.32 0.00 0.15 19 8 0.31 -0.06 -0.10 -0.17 -0.01 0.01 0.03 0.01 -0.03 20 8 -0.31 -0.06 0.10 -0.17 0.01 0.01 0.03 -0.01 -0.03 21 6 0.00 0.05 0.00 -0.13 0.00 -0.05 0.00 0.00 0.01 22 1 0.00 -0.08 0.00 -0.04 0.00 -0.04 -0.05 0.00 0.00 23 1 0.00 0.35 0.00 -0.14 0.00 -0.13 0.01 0.00 0.07 10 11 12 A A A Frequencies -- 507.8303 539.4906 592.9269 Red. masses -- 4.7183 4.0273 3.8953 Frc consts -- 0.7169 0.6906 0.8069 IR Inten -- 6.5671 0.8417 0.0387 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 0.00 -0.17 0.00 0.00 -0.03 0.19 0.00 -0.18 2 6 -0.20 0.00 0.17 0.00 0.00 0.03 -0.19 0.00 0.18 3 6 0.11 -0.05 -0.02 0.02 -0.03 0.14 -0.10 0.03 -0.01 4 6 -0.14 -0.04 0.20 0.21 -0.14 0.00 0.04 0.06 -0.16 5 6 0.14 -0.04 -0.20 -0.21 -0.14 0.00 -0.04 0.06 0.16 6 6 -0.11 -0.05 0.02 -0.02 -0.03 -0.14 0.10 0.03 0.01 7 1 0.13 -0.03 -0.12 0.10 0.05 -0.11 0.24 0.04 -0.23 8 1 -0.31 0.03 0.37 0.45 -0.05 -0.11 0.18 -0.04 -0.33 9 1 0.31 0.03 -0.37 -0.45 -0.05 0.11 -0.18 -0.04 0.33 10 1 0.03 -0.03 0.06 0.01 -0.05 0.10 -0.05 0.02 -0.02 11 1 -0.03 -0.03 -0.06 -0.01 -0.05 -0.10 0.05 0.02 0.02 12 1 -0.13 -0.03 0.12 -0.10 0.05 0.11 -0.24 0.04 0.23 13 6 -0.02 0.11 -0.05 -0.03 0.15 -0.16 0.01 -0.06 0.04 14 1 0.10 0.10 0.06 -0.09 0.09 -0.25 -0.17 -0.03 -0.11 15 1 0.02 0.10 -0.17 -0.08 0.09 -0.12 -0.05 -0.08 0.25 16 6 0.02 0.11 0.05 0.03 0.15 0.16 -0.01 -0.06 -0.04 17 1 -0.02 0.10 0.17 0.08 0.09 0.12 0.05 -0.08 -0.25 18 1 -0.10 0.10 -0.06 0.09 0.09 0.25 0.17 -0.03 0.11 19 8 -0.06 -0.03 0.06 -0.01 0.01 0.01 -0.05 -0.03 0.06 20 8 0.06 -0.03 -0.06 0.01 0.01 -0.01 0.05 -0.03 -0.06 21 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 22 1 0.00 0.00 0.00 0.00 0.03 0.00 0.00 0.01 0.00 23 1 0.00 -0.05 0.00 0.00 0.02 0.00 0.00 0.00 0.00 13 14 15 A A A Frequencies -- 595.6484 707.4188 745.6972 Red. masses -- 5.4321 1.2354 5.6449 Frc consts -- 1.1355 0.3643 1.8494 IR Inten -- 0.8931 31.6179 1.8736 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.02 0.07 0.01 0.02 0.03 -0.09 0.02 -0.09 2 6 -0.05 -0.02 0.07 0.01 -0.02 0.03 -0.09 -0.02 -0.09 3 6 0.02 0.31 -0.02 0.01 -0.05 -0.01 -0.01 0.01 0.01 4 6 0.14 0.03 0.17 -0.04 0.02 0.04 -0.03 0.01 0.04 5 6 0.14 -0.03 0.17 -0.04 -0.02 0.04 -0.03 -0.01 0.04 6 6 0.02 -0.31 -0.02 0.01 0.05 -0.01 -0.01 -0.01 0.01 7 1 -0.20 0.00 0.14 -0.26 -0.06 0.19 0.14 -0.22 0.04 8 1 0.03 -0.21 0.08 0.31 -0.03 -0.24 0.27 -0.07 -0.22 9 1 0.03 0.21 0.08 0.31 0.03 -0.24 0.27 0.07 -0.22 10 1 0.04 -0.30 -0.09 0.39 0.11 -0.24 0.20 0.02 -0.13 11 1 0.04 0.30 -0.09 0.39 -0.11 -0.24 0.20 -0.02 -0.13 12 1 -0.20 0.00 0.14 -0.26 0.06 0.19 0.14 0.22 0.04 13 6 -0.05 -0.05 -0.20 0.00 0.00 -0.02 -0.02 -0.01 0.00 14 1 -0.14 0.11 -0.20 -0.01 0.01 -0.02 0.05 -0.04 0.05 15 1 -0.09 0.04 0.04 0.00 -0.02 -0.02 0.03 0.04 -0.07 16 6 -0.05 0.05 -0.20 0.00 0.00 -0.02 -0.02 0.01 0.00 17 1 -0.09 -0.04 0.04 0.00 0.02 -0.02 0.03 -0.04 -0.07 18 1 -0.14 -0.11 -0.20 -0.01 -0.01 -0.02 0.05 0.04 0.05 19 8 -0.01 0.00 -0.01 -0.01 -0.04 0.00 0.00 0.36 0.00 20 8 -0.01 0.00 -0.01 -0.01 0.04 0.00 0.00 -0.36 0.00 21 6 -0.01 0.00 -0.01 -0.02 0.00 -0.01 0.13 0.00 0.13 22 1 -0.02 0.00 -0.01 -0.03 0.00 -0.02 0.26 0.00 0.18 23 1 -0.01 0.00 -0.01 -0.02 0.00 -0.01 0.15 0.00 0.10 16 17 18 A A A Frequencies -- 782.9358 811.9936 834.9588 Red. masses -- 1.2026 1.8130 1.4819 Frc consts -- 0.4343 0.7043 0.6087 IR Inten -- 8.7149 0.0035 19.2610 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.00 -0.08 -0.07 -0.02 -0.08 -0.06 -0.05 2 6 -0.01 0.02 0.00 0.08 -0.07 0.02 0.08 -0.06 0.05 3 6 -0.02 0.05 0.00 -0.02 -0.06 0.01 0.02 0.02 -0.01 4 6 -0.03 0.00 0.03 -0.10 0.04 0.02 0.06 -0.01 0.00 5 6 -0.03 0.00 0.03 0.10 0.04 -0.02 -0.06 -0.01 0.00 6 6 -0.02 -0.05 0.00 0.02 -0.06 -0.01 -0.02 0.02 0.01 7 1 0.37 0.21 -0.32 0.18 0.05 -0.21 0.36 0.21 -0.42 8 1 0.22 -0.09 -0.21 0.15 0.00 -0.17 -0.14 0.04 0.18 9 1 0.22 0.09 -0.21 -0.15 0.00 0.17 0.14 0.04 -0.18 10 1 0.06 -0.03 -0.08 -0.47 -0.14 0.25 0.17 0.05 -0.10 11 1 0.06 0.03 -0.08 0.47 -0.14 -0.25 -0.17 0.05 0.10 12 1 0.37 -0.21 -0.32 -0.18 0.05 0.21 -0.36 0.21 0.42 13 6 -0.03 -0.03 0.02 0.03 0.02 -0.03 -0.02 -0.01 0.06 14 1 0.15 -0.12 0.15 -0.06 0.03 -0.11 0.07 0.02 0.15 15 1 0.07 0.09 -0.16 0.00 0.04 0.10 0.03 0.01 -0.05 16 6 -0.03 0.03 0.02 -0.03 0.02 0.03 0.02 -0.01 -0.06 17 1 0.07 -0.09 -0.16 0.00 0.04 -0.10 -0.03 0.01 0.05 18 1 0.15 0.12 0.15 0.06 0.03 0.11 -0.07 0.02 -0.15 19 8 0.01 -0.03 0.00 -0.04 0.05 -0.03 0.00 0.01 0.01 20 8 0.01 0.03 0.00 0.04 0.05 0.03 0.00 0.01 -0.01 21 6 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 0.03 0.00 22 1 -0.02 0.00 -0.01 0.00 0.01 0.00 0.00 0.06 0.00 23 1 0.00 0.00 0.01 0.00 -0.03 0.00 0.00 0.08 0.00 19 20 21 A A A Frequencies -- 840.1825 855.6426 875.7955 Red. masses -- 2.2424 1.4325 3.2583 Frc consts -- 0.9326 0.6179 1.4725 IR Inten -- 0.0202 0.2020 20.3065 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 -0.01 -0.01 0.01 0.00 0.17 0.08 2 6 0.00 0.00 -0.01 -0.01 0.01 0.01 0.00 0.17 -0.08 3 6 0.03 -0.08 0.05 -0.02 -0.05 0.05 0.00 -0.04 0.01 4 6 0.05 -0.01 0.05 -0.02 -0.01 0.04 -0.04 0.02 0.03 5 6 0.05 0.01 0.05 -0.02 0.01 0.04 0.04 0.02 -0.03 6 6 0.03 0.08 0.05 -0.02 0.05 0.05 0.00 -0.04 -0.01 7 1 -0.04 -0.04 0.03 0.18 0.12 -0.16 0.35 0.38 -0.20 8 1 0.03 0.02 0.09 0.26 0.01 -0.14 0.13 0.01 -0.10 9 1 0.03 -0.02 0.09 0.26 -0.01 -0.14 -0.13 0.01 0.10 10 1 0.01 0.07 0.24 -0.14 0.03 0.18 -0.21 -0.07 0.09 11 1 0.01 -0.07 0.24 -0.14 -0.03 0.18 0.21 -0.07 -0.09 12 1 -0.04 0.04 0.03 0.18 -0.12 -0.16 -0.35 0.38 0.20 13 6 -0.11 0.14 -0.10 0.04 0.06 -0.08 0.02 0.01 0.01 14 1 0.21 -0.15 0.06 -0.22 0.31 -0.21 0.00 0.03 0.00 15 1 0.08 0.41 -0.35 -0.13 -0.17 0.17 0.01 0.04 0.05 16 6 -0.11 -0.14 -0.10 0.04 -0.06 -0.08 -0.02 0.01 -0.01 17 1 0.08 -0.41 -0.35 -0.13 0.17 0.17 -0.01 0.04 -0.05 18 1 0.21 0.15 0.06 -0.22 -0.31 -0.21 0.00 0.03 0.00 19 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.13 -0.11 0.11 20 8 0.00 0.01 0.00 0.00 0.00 0.00 -0.13 -0.11 -0.11 21 6 0.00 0.00 0.01 0.01 0.00 0.00 0.00 -0.12 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.09 0.00 23 1 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.16 0.00 22 23 24 A A A Frequencies -- 924.8137 948.4789 961.8780 Red. masses -- 2.2220 3.1703 1.2945 Frc consts -- 1.1197 1.6804 0.7057 IR Inten -- 0.6382 48.5512 1.5838 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.01 -0.04 0.01 -0.03 0.00 0.03 0.03 2 6 -0.03 0.00 -0.01 0.04 0.01 0.03 0.00 -0.03 0.03 3 6 -0.02 -0.12 0.09 0.00 -0.03 0.02 -0.05 0.01 0.06 4 6 0.04 0.04 0.04 -0.02 0.01 0.04 0.03 0.03 -0.04 5 6 -0.04 0.04 -0.04 0.02 0.01 -0.04 0.03 -0.03 -0.04 6 6 0.02 -0.12 -0.09 0.00 -0.03 -0.02 -0.05 -0.01 0.06 7 1 -0.01 -0.11 0.11 -0.39 0.20 -0.06 0.12 0.20 -0.15 8 1 0.22 0.24 0.07 0.22 0.04 -0.11 -0.24 0.10 0.20 9 1 -0.22 0.24 -0.07 -0.22 0.04 0.11 -0.24 -0.10 0.20 10 1 0.05 -0.11 -0.25 0.05 -0.02 -0.08 0.50 0.07 -0.15 11 1 -0.05 -0.11 0.25 -0.05 -0.02 0.08 0.50 -0.07 -0.15 12 1 0.01 -0.11 -0.11 0.39 0.20 0.06 0.12 -0.20 -0.15 13 6 0.05 0.04 0.14 0.01 0.01 0.04 0.00 0.04 -0.02 14 1 0.05 0.20 0.21 0.00 0.05 0.05 -0.02 0.15 0.02 15 1 0.09 0.24 0.28 0.02 0.06 0.06 -0.03 -0.01 0.01 16 6 -0.05 0.04 -0.14 -0.01 0.01 -0.04 0.00 -0.04 -0.02 17 1 -0.09 0.24 -0.28 -0.02 0.06 -0.06 -0.03 0.01 0.01 18 1 -0.05 0.20 -0.21 0.00 0.05 -0.05 -0.02 -0.15 0.02 19 8 -0.01 0.04 -0.01 -0.03 -0.16 -0.03 -0.01 0.02 -0.01 20 8 0.01 0.04 0.01 0.03 -0.16 0.03 -0.01 -0.02 -0.01 21 6 0.00 -0.06 0.00 0.00 0.32 0.00 -0.01 0.00 -0.01 22 1 0.00 -0.05 0.00 0.00 0.19 0.00 -0.02 0.00 -0.01 23 1 0.00 -0.13 0.00 0.00 0.47 0.00 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 962.4822 1006.9275 1012.1109 Red. masses -- 1.7851 5.4115 1.7602 Frc consts -- 0.9743 3.2327 1.0623 IR Inten -- 12.8719 19.5947 7.3856 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.01 0.21 0.06 0.18 0.02 0.02 -0.01 2 6 -0.01 -0.01 0.01 0.21 -0.06 0.18 -0.02 0.02 0.01 3 6 0.01 0.10 -0.02 0.02 -0.03 -0.04 -0.05 0.09 0.04 4 6 -0.03 -0.04 0.12 0.00 -0.01 0.03 0.08 -0.06 0.05 5 6 0.03 -0.04 -0.12 0.00 0.01 0.03 -0.08 -0.06 -0.05 6 6 -0.01 0.10 0.02 0.02 0.03 -0.04 0.05 0.09 -0.04 7 1 0.07 -0.04 -0.01 0.15 0.24 0.08 -0.08 -0.01 0.05 8 1 0.51 -0.13 -0.33 0.09 -0.01 -0.04 -0.15 0.02 0.27 9 1 -0.51 -0.13 0.33 0.09 0.01 -0.04 0.15 0.02 -0.27 10 1 0.13 0.11 0.01 -0.23 -0.01 0.02 -0.49 0.00 0.33 11 1 -0.13 0.11 -0.01 -0.23 0.01 0.02 0.49 0.00 -0.33 12 1 -0.07 -0.04 0.01 0.15 -0.24 0.08 0.08 -0.01 -0.05 13 6 -0.02 -0.04 0.06 -0.01 -0.02 0.01 0.02 -0.03 0.08 14 1 0.06 -0.08 0.12 0.04 -0.12 0.00 0.01 -0.05 0.06 15 1 0.02 -0.06 -0.09 0.02 0.04 0.00 0.04 -0.01 0.05 16 6 0.02 -0.04 -0.06 -0.01 0.02 0.01 -0.02 -0.03 -0.08 17 1 -0.02 -0.06 0.09 0.02 -0.04 0.00 -0.04 -0.01 -0.05 18 1 -0.06 -0.08 -0.12 0.04 0.12 0.00 -0.01 -0.05 -0.06 19 8 0.00 0.02 0.00 -0.05 0.16 -0.02 -0.01 -0.01 0.00 20 8 0.00 0.02 0.00 -0.05 -0.16 -0.02 0.01 -0.01 0.00 21 6 0.00 -0.03 0.00 -0.27 0.00 -0.27 0.00 0.02 0.00 22 1 0.00 -0.03 0.00 -0.26 0.00 -0.27 0.00 0.00 0.00 23 1 0.00 -0.06 0.00 -0.27 0.00 -0.26 0.00 0.02 0.00 28 29 30 A A A Frequencies -- 1022.2488 1053.6154 1071.0830 Red. masses -- 2.7676 1.9945 2.0416 Frc consts -- 1.7040 1.3045 1.3800 IR Inten -- 5.1595 5.9490 97.2699 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.00 -0.03 -0.01 -0.03 -0.04 -0.11 -0.03 2 6 0.01 0.02 0.00 0.03 -0.01 0.03 -0.04 0.11 -0.03 3 6 0.05 0.13 -0.02 0.07 0.04 -0.05 -0.03 0.00 0.04 4 6 -0.11 0.11 -0.07 0.03 -0.02 0.06 0.01 -0.03 0.00 5 6 -0.11 -0.11 -0.07 -0.03 -0.02 -0.06 0.01 0.03 0.00 6 6 0.05 -0.13 -0.02 -0.07 0.04 0.05 -0.03 0.00 0.04 7 1 -0.01 -0.13 0.09 -0.06 0.00 -0.03 0.29 -0.50 0.16 8 1 0.03 0.07 -0.21 0.00 -0.01 0.08 -0.05 -0.08 0.01 9 1 0.03 -0.07 -0.21 0.00 -0.01 -0.08 -0.05 0.08 0.01 10 1 0.15 -0.17 0.33 0.13 0.07 -0.06 0.14 0.03 -0.08 11 1 0.15 0.17 0.33 -0.13 0.07 0.06 0.14 -0.03 -0.08 12 1 -0.01 0.13 0.09 0.06 0.00 0.03 0.29 0.50 0.16 13 6 0.03 0.15 0.06 0.17 -0.01 -0.01 -0.01 -0.01 -0.02 14 1 0.03 0.17 0.06 -0.25 0.05 -0.38 0.00 0.12 0.05 15 1 0.05 0.32 0.23 -0.02 -0.13 0.44 -0.03 -0.10 -0.06 16 6 0.03 -0.15 0.06 -0.17 -0.01 0.01 -0.01 0.01 -0.02 17 1 0.05 -0.32 0.23 0.02 -0.13 -0.44 -0.03 0.10 -0.06 18 1 0.03 -0.17 0.06 0.25 0.05 0.38 0.00 -0.12 0.05 19 8 0.01 0.00 0.01 0.02 0.01 0.01 0.08 0.00 0.06 20 8 0.01 0.00 0.01 -0.02 0.01 -0.01 0.08 0.00 0.06 21 6 -0.03 0.00 -0.03 0.00 -0.02 0.00 -0.12 0.00 -0.13 22 1 -0.01 0.00 -0.02 0.00 0.05 0.00 -0.09 0.00 -0.11 23 1 -0.03 0.00 -0.03 0.00 0.02 0.00 -0.12 0.00 -0.11 31 32 33 A A A Frequencies -- 1095.2422 1111.4626 1158.0980 Red. masses -- 3.1510 1.7231 1.4830 Frc consts -- 2.2270 1.2541 1.1719 IR Inten -- 0.6334 0.6261 6.9878 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.00 0.21 -0.01 -0.01 0.00 -0.02 0.01 -0.01 2 6 -0.13 0.00 -0.21 -0.01 0.01 0.00 -0.02 -0.01 -0.01 3 6 0.02 0.01 -0.02 0.04 0.00 0.06 0.00 0.00 0.00 4 6 0.02 -0.01 0.01 -0.04 0.10 -0.03 0.00 0.00 0.00 5 6 -0.02 -0.01 -0.01 -0.04 -0.10 -0.03 0.00 0.00 0.00 6 6 -0.02 0.01 0.02 0.04 0.00 0.06 0.00 0.00 0.00 7 1 0.58 0.12 -0.04 0.03 -0.03 0.00 -0.02 0.01 -0.01 8 1 -0.01 -0.01 0.02 0.13 0.47 0.10 0.01 0.02 0.01 9 1 0.01 -0.01 -0.02 0.13 -0.47 0.10 0.01 -0.02 0.01 10 1 0.04 0.03 -0.01 0.10 -0.03 0.31 -0.02 0.00 -0.02 11 1 -0.04 0.03 0.01 0.10 0.03 0.31 -0.02 0.00 -0.02 12 1 -0.58 0.12 0.04 0.03 0.03 0.00 -0.02 -0.01 -0.01 13 6 0.04 0.00 -0.01 -0.02 -0.11 -0.05 0.00 0.00 0.00 14 1 -0.05 0.01 -0.08 -0.03 -0.24 -0.11 -0.01 -0.03 -0.02 15 1 -0.01 -0.05 0.09 -0.01 -0.16 -0.12 0.01 0.03 0.02 16 6 -0.04 0.00 0.01 -0.02 0.11 -0.05 0.00 0.00 0.00 17 1 0.01 -0.05 -0.09 -0.01 0.16 -0.12 0.01 -0.03 0.02 18 1 0.05 0.01 0.08 -0.03 0.24 -0.11 -0.01 0.03 -0.02 19 8 -0.10 -0.04 -0.10 0.01 0.00 0.00 -0.02 0.01 0.05 20 8 0.10 -0.04 0.10 0.01 0.00 0.00 -0.02 -0.01 0.05 21 6 0.00 0.12 0.00 -0.01 0.00 -0.01 0.12 0.00 -0.14 22 1 0.00 -0.19 0.00 -0.01 0.00 -0.01 -0.61 0.00 -0.29 23 1 0.00 -0.16 0.00 -0.01 0.00 -0.01 0.27 0.00 0.65 34 35 36 A A A Frequencies -- 1184.5133 1184.7504 1206.1416 Red. masses -- 1.1412 1.1724 1.8395 Frc consts -- 0.9434 0.9696 1.5767 IR Inten -- 47.1700 0.0018 208.1146 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 -0.01 0.00 0.00 0.00 -0.06 0.05 -0.05 2 6 -0.03 -0.01 -0.01 0.00 0.00 0.00 -0.06 -0.05 -0.05 3 6 -0.02 0.00 -0.01 0.04 0.04 0.05 -0.01 -0.01 0.00 4 6 0.01 0.02 0.01 -0.02 -0.03 -0.02 0.00 -0.01 0.00 5 6 0.01 -0.02 0.01 0.02 -0.03 0.02 0.00 0.01 0.00 6 6 -0.02 0.00 -0.01 -0.04 0.04 -0.05 -0.01 0.01 0.00 7 1 0.00 0.03 -0.05 0.00 0.00 -0.01 -0.31 0.31 -0.18 8 1 0.17 0.38 0.15 -0.16 -0.36 -0.15 -0.10 -0.23 -0.09 9 1 0.17 -0.38 0.15 0.16 -0.36 0.15 -0.10 0.23 -0.09 10 1 -0.18 0.02 -0.37 -0.29 0.05 -0.46 0.10 0.00 0.18 11 1 -0.18 -0.02 -0.37 0.29 0.05 0.46 0.10 0.00 0.18 12 1 0.00 -0.03 -0.05 0.00 0.00 0.01 -0.31 -0.31 -0.18 13 6 0.01 0.02 0.00 0.01 0.01 0.01 0.02 0.00 0.01 14 1 -0.02 -0.03 -0.05 0.01 0.10 0.05 -0.07 -0.27 -0.20 15 1 0.06 0.28 0.19 0.01 0.06 0.04 0.02 0.01 0.02 16 6 0.01 -0.02 0.00 -0.01 0.01 -0.01 0.02 0.00 0.01 17 1 0.06 -0.28 0.19 -0.01 0.06 -0.04 0.02 -0.01 0.02 18 1 -0.02 0.03 -0.05 -0.01 0.10 -0.05 -0.07 0.27 -0.20 19 8 0.03 0.00 0.02 0.00 0.00 0.00 0.10 0.02 0.08 20 8 0.03 0.00 0.02 0.00 0.00 0.00 0.10 -0.02 0.08 21 6 -0.04 0.00 -0.01 0.00 0.00 0.00 -0.09 0.00 -0.06 22 1 0.05 0.00 0.01 0.00 0.02 0.00 0.03 0.00 -0.03 23 1 -0.04 0.00 -0.06 0.00 -0.02 0.00 -0.09 0.00 -0.09 37 38 39 A A A Frequencies -- 1207.9848 1236.3025 1298.8935 Red. masses -- 1.0527 1.1799 1.0918 Frc consts -- 0.9051 1.0626 1.0853 IR Inten -- 0.0160 22.1261 3.1931 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 -0.01 0.01 -0.03 -0.01 0.01 -0.01 2 6 0.00 0.00 -0.01 -0.01 -0.01 -0.03 0.01 0.01 0.01 3 6 0.00 0.00 0.00 0.04 0.01 -0.02 -0.02 0.00 0.01 4 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 5 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 6 6 0.00 0.00 0.00 0.04 -0.01 -0.02 0.02 0.00 -0.01 7 1 0.02 -0.03 0.02 -0.21 0.15 -0.07 0.03 -0.05 0.02 8 1 0.00 -0.01 0.00 0.05 0.14 0.05 0.02 0.02 0.00 9 1 0.00 -0.01 0.00 0.05 -0.14 0.05 -0.02 0.02 0.00 10 1 -0.01 0.00 -0.01 -0.10 -0.02 -0.03 0.01 -0.01 0.04 11 1 0.01 0.00 0.01 -0.10 0.02 -0.03 -0.01 -0.01 -0.04 12 1 -0.02 -0.03 -0.02 -0.21 -0.15 -0.07 -0.03 -0.05 -0.02 13 6 0.00 0.00 0.00 -0.04 0.00 0.00 0.05 -0.01 -0.02 14 1 0.00 0.01 0.00 0.10 0.41 0.33 0.04 0.51 0.21 15 1 0.00 -0.01 0.00 -0.06 -0.22 -0.21 -0.07 -0.40 -0.14 16 6 0.00 0.00 0.00 -0.04 0.00 0.00 -0.05 -0.01 0.02 17 1 0.00 -0.01 0.00 -0.06 0.22 -0.21 0.07 -0.40 0.14 18 1 0.00 0.01 0.00 0.10 -0.41 0.33 -0.04 0.51 -0.21 19 8 -0.02 0.01 0.02 0.03 0.01 0.03 0.00 0.00 0.00 20 8 0.02 0.01 -0.02 0.03 -0.01 0.03 0.00 0.00 0.00 21 6 0.00 -0.03 0.00 -0.02 0.00 -0.02 0.00 0.00 0.00 22 1 0.00 -0.70 0.00 -0.02 0.00 -0.02 0.00 0.03 0.00 23 1 0.00 0.71 0.00 -0.02 0.00 -0.02 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1307.2533 1318.6896 1371.3462 Red. masses -- 1.2654 1.9473 1.3132 Frc consts -- 1.2741 1.9951 1.4551 IR Inten -- 0.0001 6.0282 0.8600 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.06 0.05 -0.02 0.03 0.01 0.00 0.00 0.00 2 6 -0.06 -0.06 -0.05 -0.02 -0.03 0.01 0.00 0.00 0.00 3 6 0.00 0.00 0.00 -0.05 0.02 -0.10 0.02 0.01 0.03 4 6 0.00 0.00 0.00 0.05 0.05 0.05 0.02 0.04 0.02 5 6 0.00 0.00 0.00 0.05 -0.05 0.05 -0.02 0.04 -0.02 6 6 0.00 0.00 0.00 -0.05 -0.02 -0.10 -0.02 0.01 -0.03 7 1 -0.38 0.46 -0.23 0.16 -0.08 0.04 0.00 0.00 0.00 8 1 0.01 0.01 0.00 0.09 0.14 0.09 -0.11 -0.24 -0.09 9 1 -0.01 0.01 0.00 0.09 -0.14 0.09 0.11 -0.24 0.09 10 1 0.00 0.00 0.00 0.02 -0.02 -0.02 0.17 0.01 0.28 11 1 0.00 0.00 0.00 0.02 0.02 -0.02 -0.17 0.01 -0.28 12 1 0.38 0.46 0.23 0.16 0.08 0.04 0.00 0.00 0.00 13 6 0.00 0.00 -0.01 0.01 0.12 0.08 -0.02 -0.08 -0.06 14 1 0.01 0.05 0.03 -0.07 -0.23 -0.17 0.08 0.24 0.19 15 1 -0.01 -0.04 -0.01 -0.09 -0.42 -0.34 0.06 0.36 0.27 16 6 0.00 0.00 0.01 0.01 -0.12 0.08 0.02 -0.08 0.06 17 1 0.01 -0.04 0.01 -0.09 0.42 -0.34 -0.06 0.36 -0.27 18 1 -0.01 0.05 -0.03 -0.07 0.23 -0.17 -0.08 0.24 -0.19 19 8 0.01 0.03 0.03 0.00 -0.01 0.00 0.00 0.00 0.00 20 8 -0.01 0.03 -0.03 0.00 0.01 0.00 0.00 0.00 0.00 21 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 -0.28 0.00 -0.01 0.00 0.00 0.00 0.02 0.00 23 1 0.00 -0.25 0.00 -0.01 0.00 -0.03 0.00 0.03 0.00 43 44 45 A A A Frequencies -- 1403.4338 1453.8151 1464.4747 Red. masses -- 1.5893 2.5654 1.3329 Frc consts -- 1.8444 3.1947 1.6842 IR Inten -- 2.7757 81.0211 4.2183 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.07 0.21 -0.01 0.04 -0.03 0.03 2 6 0.00 0.00 0.00 -0.07 -0.21 -0.01 -0.04 -0.03 -0.03 3 6 0.04 -0.04 0.09 -0.02 -0.05 -0.08 0.00 0.00 0.00 4 6 0.01 0.06 0.00 0.03 0.06 0.03 0.00 0.00 0.00 5 6 -0.01 0.06 0.00 0.03 -0.06 0.03 0.00 0.00 0.00 6 6 -0.04 -0.04 -0.09 -0.02 0.05 -0.08 0.00 0.00 0.00 7 1 -0.01 0.00 0.01 0.39 -0.15 0.17 -0.10 0.14 -0.05 8 1 -0.20 -0.39 -0.16 -0.05 -0.07 0.00 0.00 -0.01 -0.01 9 1 0.20 -0.39 0.16 -0.05 0.07 0.00 0.00 -0.01 0.01 10 1 0.21 -0.05 0.30 0.04 0.03 0.27 0.01 0.00 0.00 11 1 -0.21 -0.05 -0.30 0.04 -0.03 0.27 -0.01 0.00 0.00 12 1 0.01 0.00 -0.01 0.39 0.15 0.17 0.10 0.14 0.05 13 6 0.03 0.05 0.09 -0.01 -0.07 0.00 0.00 0.01 0.00 14 1 -0.07 -0.16 -0.11 0.02 0.24 0.17 0.02 -0.02 0.01 15 1 -0.01 -0.24 -0.16 0.07 0.20 0.11 -0.02 -0.05 0.00 16 6 -0.03 0.05 -0.09 -0.01 0.07 0.00 0.00 0.01 0.00 17 1 0.01 -0.24 0.16 0.07 -0.20 0.11 0.02 -0.05 0.00 18 1 0.07 -0.16 0.11 0.02 -0.24 0.17 -0.02 -0.02 -0.01 19 8 0.00 0.00 0.00 0.02 -0.03 0.00 -0.04 0.02 -0.03 20 8 0.00 0.00 0.00 0.02 0.03 0.00 0.04 0.02 0.03 21 6 0.00 0.01 0.00 -0.02 0.00 -0.02 0.00 -0.12 0.00 22 1 0.00 -0.04 0.00 0.02 0.00 -0.01 0.00 0.70 0.00 23 1 0.00 -0.04 0.00 -0.02 0.00 0.01 0.00 0.64 0.00 46 47 48 A A A Frequencies -- 1482.7938 1521.1312 1540.2699 Red. masses -- 1.9117 1.1015 1.2958 Frc consts -- 2.4764 1.5017 1.8112 IR Inten -- 17.0691 1.3317 6.2178 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.07 0.00 0.00 0.00 0.00 0.01 -0.06 0.01 2 6 -0.01 -0.07 0.00 0.00 0.00 0.00 0.01 0.06 0.01 3 6 0.09 0.00 0.12 -0.01 -0.01 -0.01 -0.02 -0.02 -0.02 4 6 -0.02 0.11 -0.03 0.02 0.01 0.02 0.02 0.06 0.02 5 6 -0.02 -0.11 -0.03 -0.02 0.01 -0.02 0.02 -0.06 0.02 6 6 0.09 0.00 0.12 0.01 -0.01 0.01 -0.02 0.02 -0.02 7 1 0.11 -0.04 0.06 0.01 -0.01 0.00 -0.06 0.03 -0.05 8 1 -0.20 -0.23 -0.18 -0.02 -0.06 -0.01 -0.03 -0.05 -0.02 9 1 -0.20 0.23 -0.18 0.02 -0.06 0.01 -0.03 0.05 -0.02 10 1 -0.30 0.00 -0.41 -0.02 -0.01 -0.02 0.00 0.02 0.03 11 1 -0.30 0.00 -0.41 0.02 -0.01 0.02 0.00 -0.02 0.03 12 1 0.11 0.04 0.06 -0.01 -0.01 0.00 -0.06 -0.03 -0.05 13 6 -0.01 0.03 -0.01 -0.01 0.04 -0.04 0.01 -0.04 0.05 14 1 -0.06 -0.05 -0.10 0.36 -0.25 0.21 -0.35 0.26 -0.18 15 1 -0.01 -0.09 -0.17 -0.23 -0.26 0.37 0.23 0.26 -0.34 16 6 -0.01 -0.03 -0.01 0.01 0.04 0.04 0.01 0.04 0.05 17 1 -0.01 0.09 -0.17 0.23 -0.26 -0.37 0.23 -0.26 -0.34 18 1 -0.06 0.05 -0.10 -0.36 -0.25 -0.21 -0.35 -0.26 -0.18 19 8 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 20 8 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 21 6 -0.01 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 22 1 0.01 0.00 0.00 0.00 -0.02 0.00 0.09 0.00 0.02 23 1 0.00 0.00 0.01 0.00 -0.03 0.00 0.01 0.00 0.08 49 50 51 A A A Frequencies -- 1559.5599 1583.0278 1601.6586 Red. masses -- 2.9900 1.0960 3.6470 Frc consts -- 4.2847 1.6183 5.5122 IR Inten -- 8.0916 7.1359 1.9658 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.13 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 2 6 0.00 0.13 0.01 -0.01 0.00 0.00 0.01 0.00 0.00 3 6 -0.05 -0.08 -0.06 0.00 0.00 0.00 0.14 0.08 0.17 4 6 0.07 0.22 0.05 0.00 0.00 0.00 -0.16 -0.12 -0.16 5 6 0.07 -0.22 0.05 0.00 0.00 0.00 0.16 -0.12 0.16 6 6 -0.05 0.08 -0.06 0.00 0.00 0.00 -0.14 0.08 -0.17 7 1 -0.09 0.06 -0.14 0.00 0.00 -0.01 0.02 0.00 -0.01 8 1 -0.15 -0.21 -0.10 0.00 0.00 0.00 0.09 0.45 0.04 9 1 -0.15 0.21 -0.10 0.00 0.00 0.00 -0.09 0.45 -0.04 10 1 -0.06 0.09 -0.02 0.00 0.00 0.00 0.14 0.10 0.25 11 1 -0.06 -0.09 -0.02 0.00 0.00 0.00 -0.14 0.10 -0.25 12 1 -0.09 -0.06 -0.14 0.00 0.00 -0.01 -0.02 0.00 0.01 13 6 -0.01 -0.01 -0.03 0.00 -0.01 0.00 0.02 0.00 0.03 14 1 0.28 -0.09 0.22 -0.04 0.03 -0.03 0.11 -0.06 0.09 15 1 -0.14 -0.07 0.37 0.03 0.04 -0.03 -0.04 -0.01 0.23 16 6 -0.01 0.01 -0.03 0.00 0.01 0.00 -0.02 0.00 -0.03 17 1 -0.14 0.07 0.37 0.03 -0.04 -0.03 0.04 -0.01 -0.23 18 1 0.28 0.09 0.22 -0.04 -0.03 -0.03 -0.11 -0.06 -0.09 19 8 0.00 0.01 0.00 0.00 0.01 0.01 0.00 0.00 0.00 20 8 0.00 -0.01 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 21 6 0.01 0.00 0.01 0.06 0.00 0.06 0.00 0.00 0.00 22 1 -0.03 0.00 0.00 -0.70 0.00 -0.12 0.00 0.00 0.00 23 1 0.00 0.00 -0.04 -0.09 0.00 -0.68 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3017.3648 3020.9960 3036.2978 Red. masses -- 1.0737 1.0553 1.0696 Frc consts -- 5.7594 5.6744 5.8095 IR Inten -- 20.5678 106.8177 72.4649 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 11 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 12 1 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 13 6 0.03 0.02 -0.04 0.00 0.00 0.00 -0.02 -0.02 0.04 14 1 -0.46 -0.22 0.47 -0.02 -0.01 0.01 0.45 0.21 -0.45 15 1 0.12 -0.04 0.02 0.04 -0.01 0.01 -0.19 0.07 -0.04 16 6 -0.03 0.02 0.04 0.00 0.00 0.00 -0.02 0.02 0.04 17 1 -0.12 -0.04 -0.02 0.04 0.01 0.01 -0.19 -0.07 -0.04 18 1 0.46 -0.22 -0.47 -0.02 0.01 0.01 0.45 -0.21 -0.45 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.03 0.00 0.06 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.19 0.00 -0.82 0.01 0.00 -0.05 23 1 0.00 0.00 0.00 -0.52 0.00 0.12 -0.01 0.00 0.00 55 56 57 A A A Frequencies -- 3061.2321 3069.1604 3087.4345 Red. masses -- 1.1153 1.0900 1.0936 Frc consts -- 6.1581 6.0496 6.1419 IR Inten -- 86.3352 7.6702 35.9458 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 0.03 0.00 11 1 0.00 0.01 0.00 0.00 0.02 0.00 0.00 -0.03 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 -0.06 0.02 -0.01 -0.06 0.02 0.00 14 1 0.00 0.00 0.00 0.07 0.04 -0.08 0.12 0.07 -0.14 15 1 -0.06 0.02 -0.02 0.62 -0.25 0.18 0.60 -0.24 0.18 16 6 0.00 0.00 0.00 0.06 0.02 0.01 -0.06 -0.02 0.00 17 1 -0.06 -0.02 -0.02 -0.62 -0.25 -0.18 0.60 0.24 0.18 18 1 0.00 0.00 0.00 -0.07 0.04 0.08 0.12 -0.07 -0.14 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.08 0.00 -0.06 0.00 0.00 0.00 0.01 0.00 -0.01 22 1 -0.09 0.00 0.50 0.00 0.00 0.00 -0.02 0.00 0.09 23 1 -0.83 0.00 0.15 0.00 0.00 0.00 -0.05 0.00 0.01 58 59 60 A A A Frequencies -- 3153.4977 3159.2626 3171.8907 Red. masses -- 1.0839 1.0873 1.0922 Frc consts -- 6.3509 6.3937 6.4744 IR Inten -- 4.9098 5.8045 49.5665 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.01 -0.04 0.00 0.01 0.05 0.00 -0.01 -0.04 0.00 4 6 -0.02 0.02 -0.03 0.01 -0.01 0.02 0.02 -0.02 0.03 5 6 0.02 0.02 0.03 0.01 0.01 0.02 -0.02 -0.02 -0.03 6 6 0.01 -0.04 0.00 0.01 -0.05 0.00 0.01 -0.04 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.25 -0.25 0.35 -0.15 0.15 -0.21 -0.25 0.25 -0.36 9 1 -0.25 -0.25 -0.35 -0.15 -0.15 -0.21 0.25 0.25 0.36 10 1 -0.05 0.50 0.04 -0.07 0.63 0.06 -0.05 0.49 0.04 11 1 0.05 0.50 -0.04 -0.07 -0.63 0.06 0.05 0.49 -0.04 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.01 0.00 -0.01 0.01 0.00 -0.01 15 1 -0.02 0.01 -0.01 -0.03 0.01 -0.01 -0.01 0.00 -0.01 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.02 0.01 0.01 -0.03 -0.01 -0.01 0.01 0.00 0.01 18 1 0.00 0.00 0.00 0.01 0.00 -0.01 -0.01 0.00 0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3185.8105 3290.8779 3307.6182 Red. masses -- 1.0972 1.0899 1.1012 Frc consts -- 6.5611 6.9543 7.0984 IR Inten -- 30.7642 0.0867 1.5908 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 -0.04 -0.05 -0.02 -0.04 -0.05 2 6 0.00 0.00 0.00 0.02 -0.04 0.05 -0.02 0.04 -0.05 3 6 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.18 0.43 0.53 0.18 0.43 0.53 8 1 0.32 -0.32 0.45 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.32 0.32 0.45 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.03 0.30 0.02 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.03 -0.30 0.02 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 -0.18 0.43 -0.53 0.18 -0.43 0.53 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 23 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 944.864181782.116921902.47254 X 0.99987 0.00000 0.01598 Y 0.00000 1.00000 0.00000 Z -0.01598 0.00000 0.99987 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09167 0.04860 0.04553 Rotational constants (GHZ): 1.91005 1.01270 0.94863 1 imaginary frequencies ignored. Zero-point vibrational energy 509181.6 (Joules/Mol) 121.69731 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 141.73 177.33 194.41 248.85 287.58 (Kelvin) 351.51 400.54 531.84 730.65 776.21 853.09 857.00 1017.82 1072.89 1126.47 1168.28 1201.32 1208.83 1231.08 1260.07 1330.60 1364.65 1383.93 1384.80 1448.74 1456.20 1470.79 1515.92 1541.05 1575.81 1599.14 1666.24 1704.25 1704.59 1735.37 1738.02 1778.76 1868.82 1880.84 1897.30 1973.06 2019.23 2091.71 2107.05 2133.41 2188.57 2216.10 2243.86 2277.62 2304.43 4341.31 4346.53 4368.55 4404.42 4415.83 4442.12 4537.17 4545.47 4563.64 4583.67 4734.83 4758.92 Zero-point correction= 0.193937 (Hartree/Particle) Thermal correction to Energy= 0.203258 Thermal correction to Enthalpy= 0.204202 Thermal correction to Gibbs Free Energy= 0.159501 Sum of electronic and zero-point Energies= -500.294732 Sum of electronic and thermal Energies= -500.285411 Sum of electronic and thermal Enthalpies= -500.284467 Sum of electronic and thermal Free Energies= -500.329168 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.546 36.600 94.082 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.550 Vibrational 125.769 30.639 23.563 Vibration 1 0.604 1.950 3.484 Vibration 2 0.610 1.930 3.049 Vibration 3 0.613 1.918 2.872 Vibration 4 0.626 1.876 2.403 Vibration 5 0.638 1.840 2.134 Vibration 6 0.660 1.772 1.771 Vibration 7 0.679 1.713 1.544 Vibration 8 0.742 1.535 1.081 Vibration 9 0.863 1.233 0.639 Vibration 10 0.895 1.163 0.566 Vibration 11 0.950 1.047 0.462 Vibration 12 0.953 1.041 0.457 Q Log10(Q) Ln(Q) Total Bot 0.431388D-73 -73.365132 -168.929460 Total V=0 0.691053D+16 15.839511 36.471823 Vib (Bot) 0.913335D-87 -87.039370 -200.415556 Vib (Bot) 1 0.208394D+01 0.318884 0.734258 Vib (Bot) 2 0.165684D+01 0.219281 0.504913 Vib (Bot) 3 0.150678D+01 0.178048 0.409972 Vib (Bot) 4 0.116404D+01 0.065967 0.151895 Vib (Bot) 5 0.997636D+00 -0.001028 -0.002367 Vib (Bot) 6 0.800994D+00 -0.096371 -0.221902 Vib (Bot) 7 0.691204D+00 -0.160394 -0.369321 Vib (Bot) 8 0.492640D+00 -0.307470 -0.707976 Vib (Bot) 9 0.321382D+00 -0.492979 -1.135125 Vib (Bot) 10 0.293817D+00 -0.531924 -1.224800 Vib (Bot) 11 0.253665D+00 -0.595739 -1.371740 Vib (Bot) 12 0.251806D+00 -0.598934 -1.379097 Vib (V=0) 0.146310D+03 2.165274 4.985727 Vib (V=0) 1 0.264308D+01 0.422110 0.971945 Vib (V=0) 2 0.223064D+01 0.348430 0.802290 Vib (V=0) 3 0.208757D+01 0.319641 0.736000 Vib (V=0) 4 0.176688D+01 0.247207 0.569215 Vib (V=0) 5 0.161592D+01 0.208420 0.479904 Vib (V=0) 6 0.144424D+01 0.159640 0.367584 Vib (V=0) 7 0.135309D+01 0.131327 0.302391 Vib (V=0) 8 0.120192D+01 0.079876 0.183922 Vib (V=0) 9 0.109438D+01 0.039168 0.090187 Vib (V=0) 10 0.107994D+01 0.033399 0.076904 Vib (V=0) 11 0.106067D+01 0.025579 0.058897 Vib (V=0) 12 0.105983D+01 0.025235 0.058106 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.640705D+06 5.806658 13.370325 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002950 -0.000030619 0.000014880 2 6 -0.000002882 0.000030610 0.000014856 3 6 0.000012533 -0.000009093 -0.000002177 4 6 -0.000001814 -0.000011641 -0.000003746 5 6 -0.000001848 0.000011644 -0.000003753 6 6 0.000012579 0.000009081 -0.000002191 7 1 0.000002750 -0.000001940 -0.000001718 8 1 0.000000106 -0.000000871 -0.000000972 9 1 0.000000104 0.000000874 -0.000000969 10 1 -0.000002608 -0.000000363 -0.000003874 11 1 -0.000002594 0.000000362 -0.000003882 12 1 0.000002732 0.000001941 -0.000001704 13 6 -0.000006907 -0.000005911 0.000011992 14 1 0.000003471 0.000001322 0.000001186 15 1 0.000009239 -0.000005243 -0.000009146 16 6 -0.000006907 0.000005913 0.000011979 17 1 0.000009246 0.000005245 -0.000009142 18 1 0.000003470 -0.000001321 0.000001187 19 8 0.000014334 0.000052103 0.000017200 20 8 0.000014322 -0.000052098 0.000017206 21 6 -0.000045044 0.000000001 -0.000039695 22 1 -0.000010217 0.000000000 -0.000004162 23 1 -0.000001116 0.000000003 -0.000003357 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052103 RMS 0.000014372 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000043923 RMS 0.000006099 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 --- -0.03191 0.00086 0.00111 0.00176 0.00429 Eigenvalues --- 0.00507 0.01274 0.01369 0.01441 0.01594 Eigenvalues --- 0.01687 0.01858 0.02067 0.02137 0.02234 Eigenvalues --- 0.02575 0.02661 0.03099 0.03272 0.03677 Eigenvalues --- 0.03991 0.04145 0.04595 0.04651 0.04940 Eigenvalues --- 0.05186 0.05246 0.05742 0.05913 0.06425 Eigenvalues --- 0.06813 0.07163 0.08898 0.09283 0.11252 Eigenvalues --- 0.11861 0.12444 0.12617 0.15483 0.16306 Eigenvalues --- 0.18373 0.18740 0.23371 0.24268 0.26914 Eigenvalues --- 0.27586 0.29673 0.30157 0.30783 0.32285 Eigenvalues --- 0.32446 0.32887 0.34620 0.35304 0.35333 Eigenvalues --- 0.35475 0.35566 0.36572 0.38193 0.38370 Eigenvalues --- 0.41328 0.41739 0.43944 Eigenvectors required to have negative eigenvalues: R5 R2 D8 D6 D33 1 -0.56538 -0.56538 -0.16958 0.16958 0.14495 D21 D2 D4 R1 D38 1 -0.14495 -0.11838 0.11838 0.11437 -0.11052 Angle between quadratic step and forces= 82.30 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00026366 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62524 0.00000 0.00000 0.00001 0.00001 2.62525 R2 4.37564 -0.00001 0.00000 0.00026 0.00026 4.37590 R3 2.03575 0.00000 0.00000 0.00000 0.00000 2.03574 R4 2.63223 -0.00002 0.00000 -0.00003 -0.00003 2.63220 R5 4.37564 -0.00001 0.00000 0.00026 0.00026 4.37590 R6 2.03575 0.00000 0.00000 0.00000 0.00000 2.03574 R7 2.63223 -0.00002 0.00000 -0.00003 -0.00003 2.63220 R8 2.62034 0.00001 0.00000 -0.00004 -0.00004 2.62029 R9 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R10 2.86315 0.00000 0.00000 0.00002 0.00002 2.86316 R11 2.66027 -0.00001 0.00000 0.00000 0.00000 2.66027 R12 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R13 2.62033 0.00001 0.00000 -0.00004 -0.00004 2.62029 R14 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R15 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R16 2.86315 0.00000 0.00000 0.00002 0.00002 2.86316 R17 2.07660 0.00000 0.00000 -0.00001 -0.00001 2.07660 R18 2.07027 0.00000 0.00000 0.00002 0.00002 2.07028 R19 2.94449 0.00000 0.00000 0.00005 0.00005 2.94454 R20 4.44352 0.00000 0.00000 -0.00237 -0.00237 4.44116 R21 2.07027 0.00000 0.00000 0.00002 0.00002 2.07028 R22 2.07660 0.00000 0.00000 -0.00001 -0.00001 2.07660 R23 4.44352 0.00000 0.00000 -0.00237 -0.00237 4.44116 R24 2.69196 -0.00004 0.00000 -0.00017 -0.00017 2.69179 R25 2.69196 -0.00004 0.00000 -0.00017 -0.00017 2.69179 R26 2.07617 0.00000 0.00000 0.00002 0.00002 2.07618 R27 2.07492 0.00000 0.00000 -0.00001 -0.00001 2.07491 A1 1.86431 0.00000 0.00000 -0.00002 -0.00002 1.86429 A2 2.21845 0.00000 0.00000 0.00008 0.00008 2.21853 A3 1.90233 -0.00001 0.00000 -0.00005 -0.00005 1.90228 A4 1.54417 0.00000 0.00000 -0.00003 -0.00003 1.54414 A5 1.86556 0.00001 0.00000 0.00002 0.00002 1.86557 A6 1.99452 0.00000 0.00000 0.00000 0.00000 1.99452 A7 1.86431 0.00000 0.00000 -0.00002 -0.00002 1.86429 A8 2.21845 0.00000 0.00000 0.00008 0.00008 2.21853 A9 1.90233 -0.00001 0.00000 -0.00005 -0.00005 1.90228 A10 1.54417 0.00000 0.00000 -0.00003 -0.00003 1.54414 A11 1.86556 0.00001 0.00000 0.00002 0.00002 1.86557 A12 1.99452 0.00000 0.00000 0.00000 0.00000 1.99452 A13 1.72737 0.00000 0.00000 -0.00003 -0.00003 1.72734 A14 1.73926 0.00000 0.00000 -0.00002 -0.00002 1.73924 A15 1.63590 0.00000 0.00000 -0.00011 -0.00011 1.63578 A16 2.08086 0.00000 0.00000 -0.00004 -0.00004 2.08081 A17 2.09868 0.00000 0.00000 0.00010 0.00010 2.09878 A18 2.01642 0.00000 0.00000 0.00002 0.00002 2.01644 A19 2.06740 0.00000 0.00000 0.00001 0.00001 2.06741 A20 2.09939 0.00000 0.00000 -0.00001 -0.00001 2.09938 A21 2.09054 0.00000 0.00000 -0.00001 -0.00001 2.09053 A22 2.06740 0.00000 0.00000 0.00001 0.00001 2.06741 A23 2.09054 0.00000 0.00000 -0.00001 -0.00001 2.09053 A24 2.09939 0.00000 0.00000 -0.00001 -0.00001 2.09938 A25 1.72737 0.00000 0.00000 -0.00003 -0.00003 1.72734 A26 1.73926 0.00000 0.00000 -0.00002 -0.00002 1.73924 A27 1.63590 0.00000 0.00000 -0.00011 -0.00011 1.63578 A28 2.08086 0.00000 0.00000 -0.00004 -0.00004 2.08081 A29 2.09868 0.00000 0.00000 0.00010 0.00010 2.09878 A30 2.01642 0.00000 0.00000 0.00002 0.00002 2.01644 A31 1.87940 0.00000 0.00000 0.00006 0.00006 1.87947 A32 1.91111 -0.00001 0.00000 -0.00011 -0.00011 1.91100 A33 1.96753 0.00000 0.00000 -0.00001 -0.00001 1.96752 A34 1.84425 0.00000 0.00000 0.00002 0.00002 1.84427 A35 1.90727 0.00000 0.00000 0.00001 0.00001 1.90728 A36 1.94889 0.00000 0.00000 0.00003 0.00003 1.94893 A37 2.15584 -0.00001 0.00000 -0.00016 -0.00016 2.15568 A38 1.96753 0.00000 0.00000 -0.00001 -0.00001 1.96752 A39 1.91111 -0.00001 0.00000 -0.00011 -0.00011 1.91100 A40 1.87940 0.00000 0.00000 0.00006 0.00006 1.87947 A41 1.94889 0.00000 0.00000 0.00003 0.00003 1.94893 A42 1.90727 0.00000 0.00000 0.00001 0.00001 1.90728 A43 1.84425 0.00000 0.00000 0.00002 0.00002 1.84427 A44 2.15584 -0.00001 0.00000 -0.00016 -0.00016 2.15568 A45 1.86546 0.00001 0.00000 -0.00002 -0.00002 1.86544 A46 1.86546 0.00001 0.00000 -0.00002 -0.00002 1.86544 A47 1.87431 0.00001 0.00000 0.00001 0.00001 1.87432 A48 1.91790 0.00000 0.00000 -0.00001 -0.00001 1.91789 A49 1.91615 0.00000 0.00000 0.00000 0.00000 1.91615 A50 1.91790 0.00000 0.00000 -0.00001 -0.00001 1.91789 A51 1.91615 0.00000 0.00000 0.00000 0.00000 1.91615 A52 1.92090 0.00000 0.00000 0.00001 0.00001 1.92092 A53 1.05486 0.00001 0.00000 0.00067 0.00067 1.05553 A54 1.82354 0.00000 0.00000 0.00044 0.00044 1.82398 A55 1.82354 0.00000 0.00000 0.00044 0.00044 1.82398 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -1.76581 0.00000 0.00000 0.00002 0.00002 -1.76578 D3 2.00977 0.00001 0.00000 -0.00002 -0.00002 2.00976 D4 1.76581 0.00000 0.00000 -0.00002 -0.00002 1.76578 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -2.50761 0.00000 0.00000 -0.00004 -0.00004 -2.50764 D7 -2.00977 -0.00001 0.00000 0.00001 0.00001 -2.00976 D8 2.50761 0.00000 0.00000 0.00004 0.00004 2.50764 D9 0.00000 0.00000 0.00000 0.00000 0.00000 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237,0.06875052,0.,-0.07682242,0.03179095,0.,-0.00618461,-0.05598113,0. ,0.07276193||0.00000295,0.00003062,-0.00001488,0.00000288,-0.00003061, -0.00001486,-0.00001253,0.00000909,0.00000218,0.00000181,0.00001164,0. 00000375,0.00000185,-0.00001164,0.00000375,-0.00001258,-0.00000908,0.0 0000219,-0.00000275,0.00000194,0.00000172,-0.00000011,0.00000087,0.000 00097,-0.00000010,-0.00000087,0.00000097,0.00000261,0.00000036,0.00000 387,0.00000259,-0.00000036,0.00000388,-0.00000273,-0.00000194,0.000001 70,0.00000691,0.00000591,-0.00001199,-0.00000347,-0.00000132,-0.000001 19,-0.00000924,0.00000524,0.00000915,0.00000691,-0.00000591,-0.0000119 8,-0.00000925,-0.00000525,0.00000914,-0.00000347,0.00000132,-0.0000011 9,-0.00001433,-0.00005210,-0.00001720,-0.00001432,0.00005210,-0.000017 21,0.00004504,0.,0.00003970,0.00001022,0.,0.00000416,0.00000112,0.,0.0 0000336|||@ BUT 'GLORY' DOESN'T MEAN 'A NICE KNOCK DOWN ARGUMENT', ALICE OBJECTED. WHEN I USE A WORD, HUMPTY DUMPTY SAID, IN A RATHER SCORNFUL TONE, IT MEANS JUST WHAT I CHOOSE IT TO MEAN.... NEITHER MORE NOR LESS.... THE QUESTION IS, SAID ALICE, WHETHER YOU CAN MAKE WORDS MEAN SO MANY DIFFERENT THINGS... THE QUESTION IS, SAID HUMPTY DUMPTY, WHICH IS TO BE MASTER.... THAT IS ALL..... ALICE THROUGH THE LOOKING GLASS Job cpu time: 0 days 0 hours 9 minutes 45.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Wed Jan 24 17:00:09 2018.