Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4268. 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 06-Feb-2018 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 2\pth115-ex2 -endo-ts-b3lyp.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts) freq b3lyp/6-31g(d) geom=connectivity integral=grid= ultrafine pop=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,14=-1,18=20,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=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=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,14=-1,18=20,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=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=1,14=-1,18=20,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.4613 -0.20124 0. C -2.46262 1.20511 0.00099 C -3.39272 1.85505 0.80518 C -3.78183 1.26936 2.13862 C -3.78091 -0.27159 2.13731 C -3.38942 -0.85449 0.80344 H -1.86652 -0.74523 -0.72688 H -1.86878 1.75136 -0.72488 H -3.55309 2.92889 0.7134 H -4.77298 1.65841 2.44712 H -4.77205 -0.66235 2.44375 H -3.54856 -1.92821 0.70931 H -3.06211 -0.64359 2.89714 H -3.06229 1.64089 2.89799 C -6.84677 0.4988 1.06275 C -5.11365 -0.19858 -0.2939 C -5.11385 1.20223 -0.29137 H -6.70378 0.49686 2.15097 H -4.85169 -0.91372 -1.05027 H -4.85507 1.91938 -1.0471 H -7.88875 0.4989 0.71592 O -6.18331 1.66503 0.50697 O -6.18228 -0.66503 0.50282 Add virtual bond connecting atoms C16 and C6 Dist= 4.06D+00. Add virtual bond connecting atoms C17 and C3 Dist= 4.05D+00. Add virtual bond connecting atoms H18 and H10 Dist= 4.29D+00. Add virtual bond connecting atoms H18 and H11 Dist= 4.29D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4063 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3906 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0854 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3908 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0853 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.5075 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0896 calculate D2E/DX2 analytically ! ! R8 R(3,17) 2.1426 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.541 calculate D2E/DX2 analytically ! ! R10 R(4,10) 1.1086 calculate D2E/DX2 analytically ! ! R11 R(4,14) 1.1101 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.5074 calculate D2E/DX2 analytically ! ! R13 R(5,11) 1.1086 calculate D2E/DX2 analytically ! ! R14 R(5,13) 1.1101 calculate D2E/DX2 analytically ! ! R15 R(6,12) 1.0895 calculate D2E/DX2 analytically ! ! R16 R(6,16) 2.1465 calculate D2E/DX2 analytically ! ! R17 R(10,18) 2.2726 calculate D2E/DX2 analytically ! ! R18 R(11,18) 2.2718 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.0976 calculate D2E/DX2 analytically ! ! R20 R(15,21) 1.0982 calculate D2E/DX2 analytically ! ! R21 R(15,22) 1.4523 calculate D2E/DX2 analytically ! ! R22 R(15,23) 1.4524 calculate D2E/DX2 analytically ! ! R23 R(16,17) 1.4008 calculate D2E/DX2 analytically ! ! R24 R(16,19) 1.0734 calculate D2E/DX2 analytically ! ! R25 R(16,23) 1.4122 calculate D2E/DX2 analytically ! ! R26 R(17,20) 1.0735 calculate D2E/DX2 analytically ! ! R27 R(17,22) 1.4125 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 117.9527 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 120.1449 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 121.1473 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 117.9281 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 120.154 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 121.1604 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.1678 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 120.6825 calculate D2E/DX2 analytically ! ! A9 A(2,3,17) 95.6751 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 114.7975 calculate D2E/DX2 analytically ! ! A11 A(4,3,17) 97.295 calculate D2E/DX2 analytically ! ! A12 A(9,3,17) 97.986 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 112.8058 calculate D2E/DX2 analytically ! ! A14 A(3,4,10) 109.9125 calculate D2E/DX2 analytically ! ! A15 A(3,4,14) 107.9224 calculate D2E/DX2 analytically ! ! A16 A(5,4,10) 110.5926 calculate D2E/DX2 analytically ! ! A17 A(5,4,14) 109.5643 calculate D2E/DX2 analytically ! ! A18 A(10,4,14) 105.7659 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 112.8057 calculate D2E/DX2 analytically ! ! A20 A(4,5,11) 110.5919 calculate D2E/DX2 analytically ! ! A21 A(4,5,13) 109.566 calculate D2E/DX2 analytically ! ! A22 A(6,5,11) 109.9075 calculate D2E/DX2 analytically ! ! A23 A(6,5,13) 107.9338 calculate D2E/DX2 analytically ! ! A24 A(11,5,13) 105.7583 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 120.1956 calculate D2E/DX2 analytically ! ! A26 A(1,6,12) 120.6992 calculate D2E/DX2 analytically ! ! A27 A(1,6,16) 95.5786 calculate D2E/DX2 analytically ! ! A28 A(5,6,12) 114.8096 calculate D2E/DX2 analytically ! ! A29 A(5,6,16) 97.2148 calculate D2E/DX2 analytically ! ! A30 A(12,6,16) 98.0269 calculate D2E/DX2 analytically ! ! A31 A(4,10,18) 122.9543 calculate D2E/DX2 analytically ! ! A32 A(5,11,18) 123.0074 calculate D2E/DX2 analytically ! ! A33 A(18,15,21) 115.8959 calculate D2E/DX2 analytically ! ! A34 A(18,15,22) 108.7434 calculate D2E/DX2 analytically ! ! A35 A(18,15,23) 108.7365 calculate D2E/DX2 analytically ! ! A36 A(21,15,22) 108.2111 calculate D2E/DX2 analytically ! ! A37 A(21,15,23) 108.2039 calculate D2E/DX2 analytically ! ! A38 A(22,15,23) 106.6741 calculate D2E/DX2 analytically ! ! A39 A(6,16,17) 107.7441 calculate D2E/DX2 analytically ! ! A40 A(6,16,19) 87.7429 calculate D2E/DX2 analytically ! ! A41 A(6,16,23) 102.6214 calculate D2E/DX2 analytically ! ! A42 A(17,16,19) 131.8786 calculate D2E/DX2 analytically ! ! A43 A(17,16,23) 109.2182 calculate D2E/DX2 analytically ! ! A44 A(19,16,23) 111.2334 calculate D2E/DX2 analytically ! ! A45 A(3,17,16) 107.7875 calculate D2E/DX2 analytically ! ! A46 A(3,17,20) 87.8856 calculate D2E/DX2 analytically ! ! A47 A(3,17,22) 102.6562 calculate D2E/DX2 analytically ! ! A48 A(16,17,20) 131.8162 calculate D2E/DX2 analytically ! ! A49 A(16,17,22) 109.1937 calculate D2E/DX2 analytically ! ! A50 A(20,17,22) 111.1934 calculate D2E/DX2 analytically ! ! A51 A(10,18,11) 61.4185 calculate D2E/DX2 analytically ! ! A52 A(10,18,15) 103.8263 calculate D2E/DX2 analytically ! ! A53 A(11,18,15) 103.8541 calculate D2E/DX2 analytically ! ! A54 A(15,22,17) 107.4015 calculate D2E/DX2 analytically ! ! A55 A(15,23,16) 107.3992 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.0288 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -170.176 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 170.1331 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.0141 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -35.2723 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 169.2078 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,16) 66.4305 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,5) 154.6694 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,12) -0.8505 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,16) -103.6278 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) 35.3515 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,9) -169.2846 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,17) -66.4989 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,4) -154.6055 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,9) 0.7584 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,17) 103.5442 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) -33.7044 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,10) -157.6306 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,14) 87.4793 calculate D2E/DX2 analytically ! ! D20 D(9,3,4,5) 169.556 calculate D2E/DX2 analytically ! ! D21 D(9,3,4,10) 45.6297 calculate D2E/DX2 analytically ! ! D22 D(9,3,4,14) -69.2604 calculate D2E/DX2 analytically ! ! D23 D(17,3,4,5) 67.2322 calculate D2E/DX2 analytically ! ! D24 D(17,3,4,10) -56.6941 calculate D2E/DX2 analytically ! ! D25 D(17,3,4,14) -171.5842 calculate D2E/DX2 analytically ! ! D26 D(2,3,17,16) 58.2448 calculate D2E/DX2 analytically ! ! D27 D(2,3,17,20) -75.2942 calculate D2E/DX2 analytically ! ! D28 D(2,3,17,22) 173.4531 calculate D2E/DX2 analytically ! ! D29 D(4,3,17,16) -63.2117 calculate D2E/DX2 analytically ! ! D30 D(4,3,17,20) 163.2492 calculate D2E/DX2 analytically ! ! D31 D(4,3,17,22) 51.9966 calculate D2E/DX2 analytically ! ! D32 D(9,3,17,16) -179.6309 calculate D2E/DX2 analytically ! ! D33 D(9,3,17,20) 46.8301 calculate D2E/DX2 analytically ! ! D34 D(9,3,17,22) -64.4226 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,6) 0.0734 calculate D2E/DX2 analytically ! ! D36 D(3,4,5,11) -123.4701 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,13) 120.3347 calculate D2E/DX2 analytically ! ! D38 D(10,4,5,6) 123.6239 calculate D2E/DX2 analytically ! ! D39 D(10,4,5,11) 0.0804 calculate D2E/DX2 analytically ! ! D40 D(10,4,5,13) -116.1147 calculate D2E/DX2 analytically ! ! D41 D(14,4,5,6) -120.1724 calculate D2E/DX2 analytically ! ! D42 D(14,4,5,11) 116.2841 calculate D2E/DX2 analytically ! ! D43 D(14,4,5,13) 0.089 calculate D2E/DX2 analytically ! ! D44 D(3,4,10,18) 98.5529 calculate D2E/DX2 analytically ! ! D45 D(5,4,10,18) -26.6518 calculate D2E/DX2 analytically ! ! D46 D(14,4,10,18) -145.1925 calculate D2E/DX2 analytically ! ! D47 D(4,5,6,1) 33.5733 calculate D2E/DX2 analytically ! ! D48 D(4,5,6,12) -169.539 calculate D2E/DX2 analytically ! ! D49 D(4,5,6,16) -67.2066 calculate D2E/DX2 analytically ! ! D50 D(11,5,6,1) 157.4949 calculate D2E/DX2 analytically ! ! D51 D(11,5,6,12) -45.6174 calculate D2E/DX2 analytically ! ! D52 D(11,5,6,16) 56.715 calculate D2E/DX2 analytically ! ! D53 D(13,5,6,1) -87.6203 calculate D2E/DX2 analytically ! ! D54 D(13,5,6,12) 69.2674 calculate D2E/DX2 analytically ! ! D55 D(13,5,6,16) 171.5999 calculate D2E/DX2 analytically ! ! D56 D(4,5,11,18) 26.5477 calculate D2E/DX2 analytically ! ! D57 D(6,5,11,18) -98.6528 calculate D2E/DX2 analytically ! ! D58 D(13,5,11,18) 145.0857 calculate D2E/DX2 analytically ! ! D59 D(1,6,16,17) -58.2886 calculate D2E/DX2 analytically ! ! D60 D(1,6,16,19) 75.249 calculate D2E/DX2 analytically ! ! D61 D(1,6,16,23) -173.4911 calculate D2E/DX2 analytically ! ! D62 D(5,6,16,17) 63.1608 calculate D2E/DX2 analytically ! ! D63 D(5,6,16,19) -163.3016 calculate D2E/DX2 analytically ! ! D64 D(5,6,16,23) -52.0417 calculate D2E/DX2 analytically ! ! D65 D(12,6,16,17) 179.5836 calculate D2E/DX2 analytically ! ! D66 D(12,6,16,19) -46.8788 calculate D2E/DX2 analytically ! ! D67 D(12,6,16,23) 64.3811 calculate D2E/DX2 analytically ! ! D68 D(4,10,18,11) 29.1982 calculate D2E/DX2 analytically ! ! D69 D(4,10,18,15) -69.2396 calculate D2E/DX2 analytically ! ! D70 D(5,11,18,10) -29.156 calculate D2E/DX2 analytically ! ! D71 D(5,11,18,15) 69.2355 calculate D2E/DX2 analytically ! ! D72 D(21,15,18,10) -148.2548 calculate D2E/DX2 analytically ! ! D73 D(21,15,18,11) 148.2806 calculate D2E/DX2 analytically ! ! D74 D(22,15,18,10) -26.1415 calculate D2E/DX2 analytically ! ! D75 D(22,15,18,11) -89.6061 calculate D2E/DX2 analytically ! ! D76 D(23,15,18,10) 89.6469 calculate D2E/DX2 analytically ! ! D77 D(23,15,18,11) 26.1822 calculate D2E/DX2 analytically ! ! D78 D(18,15,22,17) 113.8278 calculate D2E/DX2 analytically ! ! D79 D(21,15,22,17) -119.506 calculate D2E/DX2 analytically ! ! D80 D(23,15,22,17) -3.2841 calculate D2E/DX2 analytically ! ! D81 D(18,15,23,16) -113.844 calculate D2E/DX2 analytically ! ! D82 D(21,15,23,16) 119.4992 calculate D2E/DX2 analytically ! ! D83 D(22,15,23,16) 3.2725 calculate D2E/DX2 analytically ! ! D84 D(6,16,17,3) 0.0307 calculate D2E/DX2 analytically ! ! D85 D(6,16,17,20) 103.6238 calculate D2E/DX2 analytically ! ! D86 D(6,16,17,22) -110.7829 calculate D2E/DX2 analytically ! ! D87 D(19,16,17,3) -103.3463 calculate D2E/DX2 analytically ! ! D88 D(19,16,17,20) 0.2468 calculate D2E/DX2 analytically ! ! D89 D(19,16,17,22) 145.8402 calculate D2E/DX2 analytically ! ! D90 D(23,16,17,3) 110.794 calculate D2E/DX2 analytically ! ! D91 D(23,16,17,20) -145.6129 calculate D2E/DX2 analytically ! ! D92 D(23,16,17,22) -0.0195 calculate D2E/DX2 analytically ! ! D93 D(6,16,23,15) 112.073 calculate D2E/DX2 analytically ! ! D94 D(17,16,23,15) -2.0565 calculate D2E/DX2 analytically ! ! D95 D(19,16,23,15) -155.4221 calculate D2E/DX2 analytically ! ! D96 D(3,17,22,15) -112.098 calculate D2E/DX2 analytically ! ! D97 D(16,17,22,15) 2.0878 calculate D2E/DX2 analytically ! ! D98 D(20,17,22,15) 155.2361 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.461300 -0.201238 0.000000 2 6 0 -2.462624 1.205107 0.000987 3 6 0 -3.392718 1.855051 0.805181 4 6 0 -3.781827 1.269364 2.138624 5 6 0 -3.780906 -0.271591 2.137305 6 6 0 -3.389415 -0.854491 0.803444 7 1 0 -1.866523 -0.745234 -0.726882 8 1 0 -1.868782 1.751359 -0.724876 9 1 0 -3.553088 2.928886 0.713398 10 1 0 -4.772984 1.658414 2.447118 11 1 0 -4.772048 -0.662346 2.443747 12 1 0 -3.548558 -1.928214 0.709308 13 1 0 -3.062108 -0.643587 2.897137 14 1 0 -3.062285 1.640890 2.897985 15 6 0 -6.846769 0.498800 1.062754 16 6 0 -5.113648 -0.198584 -0.293902 17 6 0 -5.113849 1.202231 -0.291374 18 1 0 -6.703783 0.496865 2.150968 19 1 0 -4.851692 -0.913715 -1.050267 20 1 0 -4.855070 1.919381 -1.047104 21 1 0 -7.888752 0.498897 0.715922 22 8 0 -6.183312 1.665032 0.506974 23 8 0 -6.182284 -0.665027 0.502819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406346 0.000000 3 C 2.396702 1.390766 0.000000 4 C 2.912074 2.512751 1.507483 0.000000 5 C 2.512843 2.912449 2.539262 1.540956 0.000000 6 C 1.390561 2.396836 2.709545 2.539184 1.507389 7 H 1.085380 2.165401 3.382007 3.992257 3.477466 8 H 2.165446 1.085319 2.161992 3.477311 3.992571 9 H 3.390961 2.160568 1.089617 2.199455 3.510337 10 H 3.845852 3.395115 2.154010 1.108567 2.192059 11 H 3.394713 3.845503 3.305259 2.192063 1.108584 12 H 2.160485 3.390969 3.787687 3.510251 2.199446 13 H 2.991663 3.487798 3.275481 2.180073 1.110133 14 H 3.486106 2.990334 2.129526 1.110136 2.180054 15 C 4.566381 4.565846 3.719708 3.338433 3.338814 16 C 2.668583 3.014173 2.896032 3.137802 2.773499 17 C 3.015069 2.667298 2.142638 2.771945 3.138052 18 H 4.807564 4.807437 3.823475 3.022372 3.022238 19 H 2.706411 3.361873 3.638318 4.009922 3.423379 20 H 3.365054 2.707855 2.360841 3.423921 4.011813 21 H 5.519055 5.518399 4.696961 4.414129 4.414565 22 O 4.194444 3.782998 2.812908 2.930182 3.489992 23 O 3.783338 4.193460 3.771458 3.489974 2.931374 6 7 8 9 10 6 C 0.000000 7 H 2.161720 0.000000 8 H 3.382091 2.496595 0.000000 9 H 3.787986 4.291627 2.508404 0.000000 10 H 3.306149 4.929434 4.301694 2.471443 0.000000 11 H 2.153877 4.301376 4.929006 4.168563 2.320763 12 H 1.089527 2.508251 4.291595 4.857104 4.169305 13 H 2.129592 3.817495 4.503196 4.215725 2.903243 14 H 3.274300 4.501455 3.815989 2.583068 1.769203 15 C 3.721819 5.436292 5.435520 4.108005 2.749864 16 C 2.146477 3.321162 3.810141 3.637454 3.328316 17 C 2.898690 3.811484 3.319627 2.535129 2.797075 18 H 3.824529 5.764019 5.763807 4.231810 2.272638 19 H 2.361780 3.007357 4.013259 4.422948 4.342090 20 H 3.642395 4.016731 3.008318 2.411146 3.504915 21 H 4.699293 6.316390 6.315425 4.970195 3.748270 22 O 3.773824 5.095729 4.487770 2.925409 2.398589 23 O 2.815384 4.488250 5.094355 4.457940 3.341377 11 12 13 14 15 11 H 0.000000 12 H 2.471362 0.000000 13 H 1.769127 2.583311 0.000000 14 H 2.904224 4.214887 2.284477 0.000000 15 C 2.749522 4.110172 4.358173 4.358298 0.000000 16 C 2.797586 2.539204 3.819630 4.216622 2.308802 17 C 3.327816 3.640218 4.217024 3.817505 2.309002 18 H 2.271803 4.232592 3.888341 3.889388 1.097569 19 H 3.503950 2.413187 4.342531 5.031568 3.231159 20 H 4.342608 4.426731 5.033940 4.342276 3.230544 21 H 3.748027 4.972745 5.418437 5.418517 1.098190 22 O 3.340575 4.460301 4.559004 3.931708 1.452296 23 O 2.399161 2.928275 3.933029 4.559437 1.452433 16 17 18 19 20 16 C 0.000000 17 C 1.400817 0.000000 18 H 2.998261 2.998411 0.000000 19 H 1.073369 2.263155 3.958268 0.000000 20 H 2.262731 1.073498 3.958403 2.833100 0.000000 21 H 3.034374 3.034701 1.861051 3.786638 3.785401 22 O 2.293174 1.412549 2.082840 3.293653 2.060116 23 O 1.412203 2.293240 2.082870 2.060193 3.292859 21 22 23 21 H 0.000000 22 O 2.076549 0.000000 23 O 2.076575 2.330063 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.023929 -0.701598 -0.703450 2 6 0 2.022605 0.704747 -0.702463 3 6 0 1.092511 1.354691 0.101731 4 6 0 0.703402 0.769004 1.435174 5 6 0 0.704323 -0.771951 1.433855 6 6 0 1.095814 -1.354851 0.099994 7 1 0 2.618706 -1.245594 -1.430332 8 1 0 2.616447 1.250999 -1.428326 9 1 0 0.932141 2.428526 0.009948 10 1 0 -0.287755 1.158054 1.743668 11 1 0 -0.286819 -1.162706 1.740297 12 1 0 0.936671 -2.428574 0.005858 13 1 0 1.423121 -1.143947 2.193687 14 1 0 1.422944 1.140530 2.194535 15 6 0 -2.361540 -0.001560 0.359304 16 6 0 -0.628419 -0.698944 -0.997352 17 6 0 -0.628620 0.701871 -0.994824 18 1 0 -2.218554 -0.003495 1.447518 19 1 0 -0.366463 -1.414075 -1.753717 20 1 0 -0.369841 1.419021 -1.750554 21 1 0 -3.403523 -0.001464 0.012472 22 8 0 -1.698083 1.164672 -0.196476 23 8 0 -1.697055 -1.165387 -0.200631 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8999466 1.0976404 1.0230838 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 3.824671705287 -1.325827711786 -1.329328124724 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 3.824671705287 -1.325827711786 -1.329328124724 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 3.824671705287 -1.325827711786 -1.329328124724 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 3.824671705287 -1.325827711786 -1.329328124724 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 3.822169295108 1.331779186178 -1.327462965031 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 3.822169295108 1.331779186178 -1.327462965031 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 3.822169295108 1.331779186178 -1.327462965031 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 3.822169295108 1.331779186178 -1.327462965031 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 2.064546166501 2.559995074896 0.192243452679 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 2.064546166501 2.559995074896 0.192243452679 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 2.064546166501 2.559995074896 0.192243452679 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 2.064546166501 2.559995074896 0.192243452679 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 1.329236892566 1.453206931096 2.712085536493 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 1.329236892566 1.453206931096 2.712085536493 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 1.329236892566 1.453206931096 2.712085536493 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 1.329236892566 1.453206931096 2.712085536493 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 1.330977782624 -1.458776001734 2.709592987723 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 18 SP 3 bf 62 - 65 1.330977782624 -1.458776001734 2.709592987723 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 19 SP 1 bf 66 - 69 1.330977782624 -1.458776001734 2.709592987723 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 1.330977782624 -1.458776001734 2.709592987723 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 2.070788727202 -2.560297249685 0.188960998386 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 22 SP 3 bf 77 - 80 2.070788727202 -2.560297249685 0.188960998386 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 23 SP 1 bf 81 - 84 2.070788727202 -2.560297249685 0.188960998386 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 2.070788727202 -2.560297249685 0.188960998386 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 4.948637505096 -2.353830994597 -2.702936035648 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 26 S 1 bf 92 - 92 4.948637505096 -2.353830994597 -2.702936035648 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 4.944367880981 2.364046040019 -2.699145245025 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 4.944367880981 2.364046040019 -2.699145245025 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 1.761490471386 4.589249089733 0.018798719025 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 1.761490471386 4.589249089733 0.018798719025 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 -0.543778506317 2.188404592179 3.295054710131 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 -0.543778506317 2.188404592179 3.295054710131 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 -0.542009041485 -2.197196227702 3.288684443337 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 -0.542009041485 -2.197196227702 3.288684443337 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 1.770052356388 -4.589339708976 0.011069739141 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 1.770052356388 -4.589339708976 0.011069739141 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 2.689309256676 -2.161746353287 4.145467374726 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 2.689309256676 -2.161746353287 4.145467374726 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 2.688974104628 2.155289533538 4.147069862487 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 2.688974104628 2.155289533538 4.147069862487 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 -4.462663874442 -0.002948896363 0.678985881905 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 42 SP 3 bf 108 - 111 -4.462663874442 -0.002948896363 0.678985881905 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 43 SP 1 bf 112 - 115 -4.462663874442 -0.002948896363 0.678985881905 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 -4.462663874442 -0.002948896363 0.678985881905 0.8000000000D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 -1.187539624598 -1.320813157127 -1.884722414631 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C16 Shell 46 SP 3 bf 123 - 126 -1.187539624598 -1.320813157127 -1.884722414631 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C16 Shell 47 SP 1 bf 127 - 130 -1.187539624598 -1.320813157127 -1.884722414631 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 -1.187539624598 -1.320813157127 -1.884722414631 0.8000000000D+00 0.1000000000D+01 Atom C17 Shell 49 S 6 bf 137 - 137 -1.187919870708 1.326343555652 -1.879945186967 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C17 Shell 50 SP 3 bf 138 - 141 -1.187919870708 1.326343555652 -1.879945186967 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C17 Shell 51 SP 1 bf 142 - 145 -1.187919870708 1.326343555652 -1.879945186967 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 52 D 1 bf 146 - 151 -1.187919870708 1.326343555652 -1.879945186967 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 53 S 3 bf 152 - 152 -4.192459493038 -0.006605474462 2.735412315877 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 54 S 1 bf 153 - 153 -4.192459493038 -0.006605474462 2.735412315877 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 55 S 3 bf 154 - 154 -0.692514315832 -2.672214819376 -3.314045121131 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 56 S 1 bf 155 - 155 -0.692514315832 -2.672214819376 -3.314045121131 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 57 S 3 bf 156 - 156 -0.698898642258 2.681560727806 -3.308067917373 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 58 S 1 bf 157 - 157 -0.698898642258 2.681560727806 -3.308067917373 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 59 S 3 bf 158 - 158 -6.431726379593 -0.002765898763 0.023568387784 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 60 S 1 bf 159 - 159 -6.431726379593 -0.002765898763 0.023568387784 0.1612777588D+00 0.1000000000D+01 Atom O22 Shell 61 S 6 bf 160 - 160 -3.208912185800 2.200910385777 -0.371286108230 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O22 Shell 62 SP 3 bf 161 - 164 -3.208912185800 2.200910385777 -0.371286108230 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O22 Shell 63 SP 1 bf 165 - 168 -3.208912185800 2.200910385777 -0.371286108230 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O22 Shell 64 D 1 bf 169 - 174 -3.208912185800 2.200910385777 -0.371286108230 0.8000000000D+00 0.1000000000D+01 Atom O23 Shell 65 S 6 bf 175 - 175 -3.206968863434 -2.202262997386 -0.379137920312 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O23 Shell 66 SP 3 bf 176 - 179 -3.206968863434 -2.202262997386 -0.379137920312 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O23 Shell 67 SP 1 bf 180 - 183 -3.206968863434 -2.202262997386 -0.379137920312 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O23 Shell 68 D 1 bf 184 - 189 -3.206968863434 -2.202262997386 -0.379137920312 0.8000000000D+00 0.1000000000D+01 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 660.4707077934 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= 8.07D-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) = -500.481861528 A.U. after 15 cycles NFock= 15 Conv=0.62D-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= 1.20D-01 1.26D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.05D-02 3.98D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.39D-04 1.66D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 2.81D-07 6.74D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 3.16D-10 2.39D-06. 58 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 3.01D-13 6.31D-08. 2 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 2.79D-16 1.89D-09. InvSVY: IOpt=1 It= 1 EMax= 9.44D-16 Solved reduced A of dimension 390 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17049 -19.17038 -10.29325 -10.24124 -10.24071 Alpha occ. eigenvalues -- -10.18823 -10.18814 -10.18052 -10.18032 -10.16680 Alpha occ. eigenvalues -- -10.16628 -1.08807 -0.99938 -0.83509 -0.76056 Alpha occ. eigenvalues -- -0.73414 -0.73231 -0.64132 -0.61238 -0.59942 Alpha occ. eigenvalues -- -0.58712 -0.52755 -0.51143 -0.49356 -0.47097 Alpha occ. eigenvalues -- -0.44317 -0.44293 -0.43500 -0.40647 -0.39957 Alpha occ. eigenvalues -- -0.38839 -0.38589 -0.37213 -0.35580 -0.34716 Alpha occ. eigenvalues -- -0.32446 -0.31753 -0.31369 -0.27943 -0.20257 Alpha occ. eigenvalues -- -0.18388 Alpha virt. eigenvalues -- 0.00072 0.01775 0.08051 0.10705 0.11392 Alpha virt. eigenvalues -- 0.12098 0.12595 0.13279 0.14450 0.14638 Alpha virt. eigenvalues -- 0.16447 0.16840 0.17584 0.19159 0.19229 Alpha virt. eigenvalues -- 0.20307 0.22873 0.23536 0.24291 0.25298 Alpha virt. eigenvalues -- 0.30959 0.31383 0.32790 0.35850 0.43745 Alpha virt. eigenvalues -- 0.47154 0.47586 0.49324 0.51329 0.52264 Alpha virt. eigenvalues -- 0.54234 0.54443 0.55284 0.56182 0.57465 Alpha virt. eigenvalues -- 0.60549 0.61896 0.63680 0.64624 0.67781 Alpha virt. eigenvalues -- 0.68829 0.70864 0.72265 0.74508 0.77136 Alpha virt. eigenvalues -- 0.77854 0.80102 0.80762 0.81611 0.83401 Alpha virt. eigenvalues -- 0.85089 0.85156 0.85698 0.88175 0.88271 Alpha virt. eigenvalues -- 0.88866 0.89389 0.89603 0.91396 0.92473 Alpha virt. eigenvalues -- 0.94192 0.95257 1.00791 1.01485 1.02673 Alpha virt. eigenvalues -- 1.03792 1.09760 1.09861 1.12962 1.18727 Alpha virt. eigenvalues -- 1.18859 1.22333 1.23671 1.28178 1.29246 Alpha virt. eigenvalues -- 1.37838 1.37965 1.42808 1.44455 1.45100 Alpha virt. eigenvalues -- 1.48248 1.50278 1.51872 1.53104 1.62208 Alpha virt. eigenvalues -- 1.64727 1.66554 1.71386 1.73665 1.77187 Alpha virt. eigenvalues -- 1.77560 1.79558 1.85597 1.86266 1.89942 Alpha virt. eigenvalues -- 1.91562 1.93144 1.96919 1.98783 1.99388 Alpha virt. eigenvalues -- 2.00533 2.02753 2.03233 2.05743 2.10413 Alpha virt. eigenvalues -- 2.12861 2.15875 2.16380 2.21802 2.24012 Alpha virt. eigenvalues -- 2.25823 2.27023 2.30426 2.31429 2.32076 Alpha virt. eigenvalues -- 2.38536 2.40977 2.41151 2.44507 2.45770 Alpha virt. eigenvalues -- 2.48398 2.52538 2.54767 2.59559 2.62917 Alpha virt. eigenvalues -- 2.67327 2.69131 2.69858 2.70414 2.73701 Alpha virt. eigenvalues -- 2.75652 2.83406 2.84915 2.85997 2.94536 Alpha virt. eigenvalues -- 3.11854 3.14229 4.01454 4.14522 4.14959 Alpha virt. eigenvalues -- 4.25175 4.27633 4.37379 4.41235 4.46796 Alpha virt. eigenvalues -- 4.51202 4.67782 4.94093 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17049 -19.17038 -10.29325 -10.24124 -10.24071 1 1 C 1S 0.00002 -0.00001 -0.00002 -0.00009 -0.00005 2 2S 0.00013 -0.00003 -0.00008 -0.00017 -0.00011 3 2PX 0.00001 0.00001 0.00001 0.00006 0.00004 4 2PY 0.00001 0.00001 -0.00005 -0.00002 0.00001 5 2PZ -0.00003 -0.00001 0.00001 0.00001 -0.00003 6 3S -0.00136 0.00043 0.00029 0.00049 -0.00133 7 3PX 0.00055 -0.00023 -0.00030 -0.00005 0.00070 8 3PY -0.00005 0.00024 0.00026 -0.00011 -0.00044 9 3PZ -0.00033 0.00018 0.00022 -0.00006 -0.00075 10 4XX 0.00000 -0.00001 -0.00001 -0.00003 0.00001 11 4YY 0.00002 0.00000 -0.00003 -0.00007 -0.00007 12 4ZZ 0.00004 0.00000 -0.00003 -0.00011 -0.00005 13 4XY -0.00001 0.00000 -0.00001 0.00002 0.00001 14 4XZ 0.00003 0.00000 -0.00002 0.00002 0.00001 15 4YZ 0.00001 0.00000 0.00000 -0.00006 -0.00007 16 2 C 1S -0.00001 0.00002 -0.00002 -0.00010 0.00004 17 2S -0.00003 0.00013 -0.00008 -0.00018 0.00011 18 2PX 0.00001 0.00001 0.00001 0.00007 -0.00004 19 2PY -0.00001 -0.00001 0.00005 0.00002 0.00001 20 2PZ -0.00001 -0.00003 0.00001 0.00001 0.00003 21 3S 0.00047 -0.00135 0.00029 0.00044 0.00134 22 3PX -0.00024 0.00054 -0.00030 -0.00003 -0.00070 23 3PY -0.00024 0.00004 -0.00026 0.00013 -0.00044 24 3PZ 0.00019 -0.00032 0.00022 -0.00009 0.00075 25 4XX 0.00000 -0.00001 -0.00001 -0.00003 -0.00001 26 4YY 0.00000 0.00002 -0.00003 -0.00007 0.00007 27 4ZZ 0.00000 0.00004 -0.00003 -0.00011 0.00005 28 4XY 0.00000 0.00001 0.00001 -0.00002 0.00000 29 4XZ 0.00000 0.00003 -0.00002 0.00002 -0.00001 30 4YZ 0.00000 -0.00001 0.00000 0.00007 -0.00007 31 3 C 1S 0.00001 -0.00002 0.00006 -0.00006 0.00021 32 2S 0.00004 -0.00015 0.00018 -0.00049 0.00108 33 2PX -0.00001 -0.00005 -0.00003 0.00004 0.00002 34 2PY 0.00001 0.00000 -0.00006 0.00008 -0.00013 35 2PZ 0.00001 0.00002 0.00002 -0.00006 0.00017 36 3S -0.00053 0.00130 -0.00118 0.00199 -0.00510 37 3PX 0.00009 0.00024 0.00025 -0.00105 0.00109 38 3PY 0.00025 -0.00059 0.00082 -0.00049 0.00182 39 3PZ -0.00016 -0.00031 -0.00040 -0.00009 0.00005 40 4XX -0.00001 0.00004 0.00005 -0.00003 0.00008 41 4YY 0.00000 0.00000 0.00004 -0.00020 0.00029 42 4ZZ 0.00001 0.00001 0.00006 -0.00013 0.00021 43 4XY 0.00000 -0.00002 -0.00003 0.00008 -0.00014 44 4XZ 0.00001 -0.00002 0.00004 0.00010 -0.00014 45 4YZ 0.00001 0.00002 0.00002 0.00004 -0.00007 46 4 C 1S -0.00002 0.00001 -0.00004 -0.00011 0.00015 47 2S -0.00008 0.00002 -0.00010 -0.00016 0.00035 48 2PX 0.00003 -0.00004 0.00009 0.00014 -0.00014 49 2PY 0.00001 0.00000 0.00007 0.00005 0.00002 50 2PZ 0.00001 -0.00006 0.00002 0.00021 -0.00029 51 3S 0.00072 -0.00020 0.00078 -0.00016 -0.00023 52 3PX -0.00012 -0.00004 -0.00010 -0.00065 0.00157 53 3PY -0.00018 0.00034 -0.00001 -0.00022 0.00097 54 3PZ -0.00034 0.00049 -0.00057 -0.00027 0.00038 55 4XX -0.00003 0.00004 -0.00006 -0.00007 0.00011 56 4YY -0.00001 0.00001 -0.00005 -0.00011 0.00012 57 4ZZ -0.00002 0.00000 -0.00001 -0.00011 0.00017 58 4XY 0.00001 0.00000 -0.00003 -0.00001 -0.00006 59 4XZ -0.00001 0.00003 -0.00003 0.00001 0.00000 60 4YZ 0.00001 -0.00001 -0.00002 -0.00004 -0.00005 61 5 C 1S 0.00001 -0.00002 -0.00004 -0.00010 -0.00015 62 2S 0.00002 -0.00008 -0.00010 -0.00015 -0.00035 63 2PX -0.00004 0.00003 0.00009 0.00013 0.00014 64 2PY 0.00000 -0.00001 -0.00007 -0.00005 0.00002 65 2PZ -0.00006 0.00001 0.00002 0.00020 0.00030 66 3S -0.00023 0.00071 0.00077 -0.00016 0.00023 67 3PX -0.00004 -0.00012 -0.00010 -0.00058 -0.00160 68 3PY -0.00035 0.00017 0.00001 0.00018 0.00098 69 3PZ 0.00051 -0.00032 -0.00057 -0.00026 -0.00039 70 4XX 0.00004 -0.00003 -0.00006 -0.00007 -0.00012 71 4YY 0.00001 -0.00001 -0.00005 -0.00011 -0.00012 72 4ZZ 0.00000 -0.00002 -0.00001 -0.00010 -0.00017 73 4XY 0.00000 -0.00001 0.00003 0.00001 -0.00006 74 4XZ 0.00003 -0.00001 -0.00003 0.00001 0.00000 75 4YZ 0.00001 -0.00001 0.00002 0.00004 -0.00004 76 6 C 1S -0.00002 0.00000 0.00006 -0.00006 -0.00022 77 2S -0.00015 0.00003 0.00018 -0.00044 -0.00110 78 2PX -0.00005 -0.00001 -0.00003 0.00004 -0.00001 79 2PY 0.00000 -0.00001 0.00006 -0.00007 -0.00013 80 2PZ 0.00002 0.00001 0.00002 -0.00005 -0.00017 81 3S 0.00132 -0.00048 -0.00117 0.00176 0.00518 82 3PX 0.00024 0.00010 0.00025 -0.00100 -0.00112 83 3PY 0.00060 -0.00023 -0.00082 0.00040 0.00184 84 3PZ -0.00031 -0.00017 -0.00040 -0.00009 -0.00005 85 4XX 0.00004 -0.00001 0.00005 -0.00003 -0.00008 86 4YY 0.00000 0.00000 0.00004 -0.00018 -0.00029 87 4ZZ 0.00001 0.00001 0.00005 -0.00012 -0.00022 88 4XY 0.00002 0.00001 0.00003 -0.00008 -0.00014 89 4XZ -0.00002 0.00001 0.00004 0.00010 0.00015 90 4YZ -0.00001 -0.00001 -0.00002 -0.00003 -0.00007 91 7 H 1S 0.00002 0.00002 0.00003 0.00002 -0.00003 92 2S -0.00009 0.00009 0.00014 -0.00019 -0.00037 93 8 H 1S 0.00002 0.00002 0.00003 0.00002 0.00003 94 2S 0.00009 -0.00009 0.00014 -0.00021 0.00036 95 9 H 1S 0.00000 0.00002 -0.00001 -0.00009 0.00010 96 2S -0.00005 0.00012 -0.00027 -0.00006 -0.00003 97 10 H 1S -0.00005 0.00010 -0.00008 -0.00004 0.00016 98 2S -0.00001 -0.00047 0.00006 -0.00041 0.00041 99 11 H 1S 0.00010 -0.00005 -0.00008 -0.00003 -0.00016 100 2S -0.00047 -0.00002 0.00006 -0.00039 -0.00043 101 12 H 1S 0.00002 0.00000 -0.00001 -0.00008 -0.00010 102 2S 0.00012 -0.00004 -0.00027 -0.00007 0.00002 103 13 H 1S -0.00004 0.00000 0.00002 0.00004 0.00012 104 2S -0.00017 0.00009 0.00017 0.00050 0.00088 105 14 H 1S 0.00000 -0.00004 0.00002 0.00005 -0.00012 106 2S 0.00010 -0.00016 0.00017 0.00054 -0.00086 107 15 C 1S 0.00002 0.00002 0.99307 0.00001 0.00000 108 2S 0.00018 0.00019 0.04855 -0.00060 -0.00001 109 2PX 0.00012 0.00012 0.00076 0.00005 0.00000 110 2PY -0.00028 0.00027 0.00000 0.00000 0.00013 111 2PZ -0.00012 -0.00012 -0.00052 -0.00005 0.00000 112 3S -0.00193 -0.00200 -0.01409 0.00255 0.00005 113 3PX -0.00035 -0.00036 -0.00090 0.00117 0.00002 114 3PY 0.00075 -0.00073 0.00000 0.00000 0.00010 115 3PZ 0.00033 0.00033 0.00027 -0.00089 -0.00002 116 4XX 0.00009 0.00010 -0.00870 0.00008 0.00000 117 4YY 0.00030 0.00031 -0.00878 -0.00001 0.00000 118 4ZZ 0.00008 0.00008 -0.00871 -0.00004 0.00000 119 4XY -0.00013 0.00012 0.00000 0.00000 0.00000 120 4XZ -0.00008 -0.00008 0.00003 -0.00022 0.00000 121 4YZ 0.00013 -0.00012 0.00000 0.00000 0.00002 122 16 C 1S 0.00001 0.00000 -0.00014 0.68755 0.71669 123 2S 0.00026 0.00008 -0.00042 0.03396 0.03662 124 2PX -0.00025 0.00004 -0.00001 -0.00032 -0.00028 125 2PY -0.00015 -0.00002 -0.00013 -0.00018 0.00016 126 2PZ 0.00019 -0.00002 0.00001 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0.00014 0.00006 -0.00648 0.00593 147 4YY -0.00010 0.00009 -0.00004 -0.00650 0.00558 148 4ZZ -0.00003 0.00007 -0.00005 -0.00643 0.00583 149 4XY -0.00002 -0.00009 0.00004 -0.00008 -0.00006 150 4XZ 0.00002 -0.00009 -0.00016 -0.00016 0.00012 151 4YZ 0.00003 0.00008 0.00000 -0.00012 0.00002 152 18 H 1S 0.00008 0.00008 -0.00008 -0.00011 0.00000 153 2S 0.00015 0.00016 0.00274 0.00000 0.00000 154 19 H 1S 0.00012 0.00005 0.00006 -0.00022 -0.00016 155 2S 0.00007 0.00009 0.00033 0.00145 0.00020 156 20 H 1S 0.00005 0.00012 0.00006 -0.00023 0.00015 157 2S 0.00009 0.00007 0.00033 0.00146 -0.00015 158 21 H 1S 0.00012 0.00012 -0.00018 -0.00010 0.00000 159 2S 0.00008 0.00008 0.00246 0.00002 0.00000 160 22 O 1S -0.01744 0.99256 -0.00008 -0.00005 0.00016 161 2S -0.00038 0.02571 -0.00007 -0.00003 0.00050 162 2PX 0.00000 0.00020 0.00008 -0.00009 0.00004 163 2PY 0.00003 -0.00086 0.00000 -0.00003 -0.00003 164 2PZ 0.00002 -0.00014 -0.00006 0.00006 -0.00002 165 3S -0.00040 0.01305 0.00167 0.00080 -0.00465 166 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1S 1.99238 176 2S 0.89919 177 2PX 0.93241 178 2PY 0.94955 179 2PZ 1.01525 180 3S 1.02320 181 3PX 0.52029 182 3PY 0.56574 183 3PZ 0.58435 184 4XX 0.00086 185 4YY -0.00164 186 4ZZ -0.00652 187 4XY 0.00755 188 4XZ 0.00381 189 4YZ 0.00629 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.926113 0.551114 -0.044430 -0.030723 -0.021601 0.511693 2 C 0.551114 4.927444 0.511080 -0.021521 -0.030721 -0.044594 3 C -0.044430 0.511080 5.029972 0.375232 -0.035358 -0.023858 4 C -0.030723 -0.021521 0.375232 5.061564 0.339141 -0.035390 5 C -0.021601 -0.030721 -0.035358 0.339141 5.061306 0.375390 6 C 0.511693 -0.044594 -0.023858 -0.035390 0.375390 5.029584 7 H 0.368688 -0.050700 0.006255 -0.000188 0.005458 -0.053712 8 H -0.050650 0.368729 -0.053710 0.005454 -0.000187 0.006252 9 H 0.007155 -0.041421 0.363123 -0.049987 0.005445 0.000209 10 H 0.000940 0.003923 -0.033996 0.352049 -0.030475 0.001760 11 H 0.003915 0.000945 0.001744 -0.030466 0.351999 -0.033997 12 H -0.041441 0.007152 0.000204 0.005446 -0.050011 0.363148 13 H -0.006112 0.002108 0.002059 -0.032945 0.372574 -0.038365 14 H 0.002120 -0.006127 -0.038332 0.372513 -0.032910 0.002038 15 C -0.000147 -0.000148 0.000314 -0.000410 -0.000425 0.000314 16 C -0.034215 -0.033097 -0.011966 -0.018680 -0.009541 0.158838 17 C -0.032902 -0.034669 0.159352 -0.009745 -0.018563 -0.011922 18 H -0.000069 -0.000070 0.000911 0.000549 0.000557 0.000905 19 H -0.006339 0.002538 0.001795 0.000294 0.001356 -0.031235 20 H 0.002507 -0.006358 -0.031448 0.001380 0.000289 0.001798 21 H 0.000013 0.000013 -0.000132 0.000098 0.000097 -0.000132 22 O 0.000989 0.001082 -0.021092 -0.007143 0.001079 -0.000629 23 O 0.001061 0.000996 -0.000633 0.001093 -0.007133 -0.021037 7 8 9 10 11 12 1 C 0.368688 -0.050650 0.007155 0.000940 0.003915 -0.041441 2 C -0.050700 0.368729 -0.041421 0.003923 0.000945 0.007152 3 C 0.006255 -0.053710 0.363123 -0.033996 0.001744 0.000204 4 C -0.000188 0.005454 -0.049987 0.352049 -0.030466 0.005446 5 C 0.005458 -0.000187 0.005445 -0.030475 0.351999 -0.050011 6 C -0.053712 0.006252 0.000209 0.001760 -0.033997 0.363148 7 H 0.622273 -0.007450 -0.000136 0.000016 -0.000192 -0.007466 8 H -0.007450 0.622194 -0.007464 -0.000192 0.000016 -0.000136 9 H -0.000136 -0.007464 0.610313 -0.000702 -0.000175 -0.000004 10 H 0.000016 -0.000192 -0.000702 0.608619 -0.014020 -0.000175 11 H -0.000192 0.000016 -0.000175 -0.014020 0.608816 -0.000704 12 H -0.007466 -0.000136 -0.000004 -0.000175 -0.000704 0.610266 13 H -0.000043 0.000006 -0.000125 0.004661 -0.040811 -0.000806 14 H 0.000006 -0.000043 -0.000812 -0.040753 0.004665 -0.000125 15 C 0.000000 0.000000 -0.000095 -0.000775 -0.000773 -0.000093 16 C 0.001182 -0.000003 0.001882 0.001400 -0.012455 -0.014231 17 C 0.000000 0.001182 -0.014355 -0.012403 0.001399 0.001858 18 H 0.000000 0.000000 0.000011 -0.001623 -0.001632 0.000011 19 H 0.000552 0.000003 -0.000049 -0.000069 0.000684 -0.001354 20 H 0.000003 0.000555 -0.001388 0.000686 -0.000069 -0.000048 21 H 0.000000 0.000000 0.000001 0.000314 0.000316 0.000001 22 O 0.000002 -0.000032 0.001404 0.016317 -0.000046 -0.000023 23 O -0.000032 0.000002 -0.000023 -0.000048 0.016334 0.001400 13 14 15 16 17 18 1 C -0.006112 0.002120 -0.000147 -0.034215 -0.032902 -0.000069 2 C 0.002108 -0.006127 -0.000148 -0.033097 -0.034669 -0.000070 3 C 0.002059 -0.038332 0.000314 -0.011966 0.159352 0.000911 4 C -0.032945 0.372513 -0.000410 -0.018680 -0.009745 0.000549 5 C 0.372574 -0.032910 -0.000425 -0.009541 -0.018563 0.000557 6 C -0.038365 0.002038 0.000314 0.158838 -0.011922 0.000905 7 H -0.000043 0.000006 0.000000 0.001182 0.000000 0.000000 8 H 0.000006 -0.000043 0.000000 -0.000003 0.001182 0.000000 9 H -0.000125 -0.000812 -0.000095 0.001882 -0.014355 0.000011 10 H 0.004661 -0.040753 -0.000775 0.001400 -0.012403 -0.001623 11 H -0.040811 0.004665 -0.000773 -0.012455 0.001399 -0.001632 12 H -0.000806 -0.000125 -0.000093 -0.014231 0.001858 0.000011 13 H 0.604341 -0.013181 -0.000022 0.002666 0.000376 0.000046 14 H -0.013181 0.604287 -0.000021 0.000377 0.002679 0.000046 15 C -0.000022 -0.000021 4.680490 -0.052104 -0.052150 0.357236 16 C 0.002666 0.000377 -0.052104 4.956175 0.453024 0.005199 17 C 0.000376 0.002679 -0.052150 0.453024 4.956632 0.005193 18 H 0.000046 0.000046 0.357236 0.005199 0.005193 0.641472 19 H -0.000098 0.000006 0.005575 0.382420 -0.039918 -0.000367 20 H 0.000006 -0.000098 0.005569 -0.039902 0.382465 -0.000368 21 H -0.000002 -0.000002 0.364818 0.003051 0.003055 -0.062050 22 O -0.000035 0.000097 0.246491 -0.032217 0.209064 -0.047737 23 O 0.000096 -0.000035 0.246407 0.209273 -0.032267 -0.047714 19 20 21 22 23 1 C -0.006339 0.002507 0.000013 0.000989 0.001061 2 C 0.002538 -0.006358 0.000013 0.001082 0.000996 3 C 0.001795 -0.031448 -0.000132 -0.021092 -0.000633 4 C 0.000294 0.001380 0.000098 -0.007143 0.001093 5 C 0.001356 0.000289 0.000097 0.001079 -0.007133 6 C -0.031235 0.001798 -0.000132 -0.000629 -0.021037 7 H 0.000552 0.000003 0.000000 0.000002 -0.000032 8 H 0.000003 0.000555 0.000000 -0.000032 0.000002 9 H -0.000049 -0.001388 0.000001 0.001404 -0.000023 10 H -0.000069 0.000686 0.000314 0.016317 -0.000048 11 H 0.000684 -0.000069 0.000316 -0.000046 0.016334 12 H -0.001354 -0.000048 0.000001 -0.000023 0.001400 13 H -0.000098 0.000006 -0.000002 -0.000035 0.000096 14 H 0.000006 -0.000098 -0.000002 0.000097 -0.000035 15 C 0.005575 0.005569 0.364818 0.246491 0.246407 16 C 0.382420 -0.039902 0.003051 -0.032217 0.209273 17 C -0.039918 0.382465 0.003055 0.209064 -0.032267 18 H -0.000367 -0.000368 -0.062050 -0.047737 -0.047714 19 H 0.551084 -0.001042 0.000110 0.002417 -0.037929 20 H -0.001042 0.551432 0.000112 -0.037974 0.002413 21 H 0.000110 0.000112 0.610393 -0.037527 -0.037521 22 O 0.002417 -0.037974 -0.037527 8.238673 -0.040235 23 O -0.037929 0.002413 -0.037521 -0.040235 8.238251 Mulliken charges: 1 1 C -0.107677 2 C -0.107699 3 C -0.157086 4 C -0.277615 5 C -0.277767 6 C -0.157058 7 H 0.115486 8 H 0.115475 9 H 0.127191 10 H 0.144546 11 H 0.144508 12 H 0.127131 13 H 0.143605 14 H 0.143606 15 C 0.199949 16 C 0.082921 17 C 0.082615 18 H 0.149495 19 H 0.169567 20 H 0.169479 21 H 0.154975 22 O -0.492927 23 O -0.492720 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007809 2 C 0.007776 3 C -0.029894 4 C 0.010536 5 C 0.010345 6 C -0.029927 15 C 0.504419 16 C 0.252488 17 C 0.252094 22 O -0.492927 23 O -0.492720 APT charges: 1 1 C -0.484052 2 C -0.484495 3 C -0.593045 4 C -0.861265 5 C -0.861377 6 C -0.592726 7 H 0.584541 8 H 0.584522 9 H 0.460022 10 H 0.335112 11 H 0.334890 12 H 0.460146 13 H 0.546255 14 H 0.546137 15 C -0.539868 16 C -0.364900 17 C -0.365375 18 H 0.319970 19 H 0.517736 20 H 0.518098 21 H 0.630628 22 O -0.345654 23 O -0.345301 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.100489 2 C 0.100028 3 C -0.133024 4 C 0.019985 5 C 0.019769 6 C -0.132580 15 C 0.410730 16 C 0.152836 17 C 0.152723 22 O -0.345654 23 O -0.345301 Electronic spatial extent (au): = 1390.9747 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3103 Y= -0.0007 Z= -0.2094 Tot= 0.3744 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8598 YY= -66.1595 ZZ= -61.7263 XY= 0.0025 XZ= -2.6002 YZ= -0.0094 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.2779 YY= -1.5777 ZZ= 2.8556 XY= 0.0025 XZ= -2.6002 YZ= -0.0094 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -34.8875 YYY= 0.0209 ZZZ= -2.9473 XYY= 5.2650 XXY= -0.0326 XXZ= 1.5042 XZZ= -3.9412 YZZ= -0.0094 YYZ= -5.0918 XYZ= 0.0237 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -927.7348 YYYY= -454.7168 ZZZZ= -407.2019 XXXY= 0.0559 XXXZ= -19.5189 YYYX= -0.0210 YYYZ= -0.0159 ZZZX= 0.3583 ZZZY= 0.0403 XXYY= -253.5826 XXZZ= -216.4490 YYZZ= -137.9549 XXYZ= -0.0337 YYXZ= -3.5030 ZZXY= -0.0115 N-N= 6.604707077934D+02 E-N=-2.485995213783D+03 KE= 4.958093825890D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.170487 29.026898 2 O -19.170384 29.026903 3 O -10.293253 15.889667 4 O -10.241240 15.882512 5 O -10.240711 15.893938 6 O -10.188225 15.889192 7 O -10.188138 15.887291 8 O -10.180517 15.882661 9 O -10.180319 15.889285 10 O -10.166799 15.876248 11 O -10.166281 15.886049 12 O -1.088073 2.283572 13 O -0.999384 2.767649 14 O -0.835086 1.394691 15 O -0.760562 1.677562 16 O -0.734136 1.497495 17 O -0.732310 1.513668 18 O -0.641319 1.900750 19 O -0.612377 1.610778 20 O -0.599424 1.542468 21 O -0.587122 1.401527 22 O -0.527546 1.247163 23 O -0.511426 1.103957 24 O -0.493561 1.049619 25 O -0.470966 1.359551 26 O -0.443168 1.031394 27 O -0.442928 1.604527 28 O -0.435000 1.690297 29 O -0.406472 1.392603 30 O -0.399573 1.219016 31 O -0.388388 1.812063 32 O -0.385886 1.223124 33 O -0.372133 1.423075 34 O -0.355802 1.384980 35 O -0.347159 2.473869 36 O -0.324463 1.482514 37 O -0.317528 1.405760 38 O -0.313691 1.773603 39 O -0.279431 1.502551 40 O -0.202572 1.352195 41 O -0.183880 1.752026 42 V 0.000722 1.510767 43 V 0.017748 1.637569 44 V 0.080510 0.954562 45 V 0.107048 1.041153 46 V 0.113925 1.991152 47 V 0.120976 0.961856 48 V 0.125953 1.514165 49 V 0.132788 1.334459 50 V 0.144499 1.274009 51 V 0.146381 1.254473 52 V 0.164472 1.925024 53 V 0.168398 1.646607 54 V 0.175839 1.299257 55 V 0.191590 1.262784 56 V 0.192294 1.997527 57 V 0.203074 1.233027 58 V 0.228726 1.229178 59 V 0.235357 1.167055 60 V 0.242911 1.426606 61 V 0.252984 1.464873 62 V 0.309595 1.689346 63 V 0.313833 1.507939 64 V 0.327898 1.919454 65 V 0.358499 2.544799 66 V 0.437451 1.981378 67 V 0.471543 1.808838 68 V 0.475859 1.813451 69 V 0.493245 1.677378 70 V 0.513291 2.066359 71 V 0.522644 1.955666 72 V 0.542343 2.476198 73 V 0.544428 1.921262 74 V 0.552836 1.951104 75 V 0.561822 2.277065 76 V 0.574655 2.142403 77 V 0.605487 2.269503 78 V 0.618958 1.980465 79 V 0.636805 1.990020 80 V 0.646244 2.490926 81 V 0.677808 2.473634 82 V 0.688288 2.500219 83 V 0.708643 2.479329 84 V 0.722651 2.481215 85 V 0.745077 2.569468 86 V 0.771359 2.526010 87 V 0.778541 2.228963 88 V 0.801024 2.668526 89 V 0.807623 2.458094 90 V 0.816114 2.575848 91 V 0.834009 2.514243 92 V 0.850886 2.701535 93 V 0.851561 2.263261 94 V 0.856982 2.778393 95 V 0.881748 2.806679 96 V 0.882711 2.626955 97 V 0.888658 2.727006 98 V 0.893886 2.460662 99 V 0.896028 2.577834 100 V 0.913965 2.683341 101 V 0.924731 2.584145 102 V 0.941924 2.582313 103 V 0.952567 2.695360 104 V 1.007914 2.239788 105 V 1.014853 2.432272 106 V 1.026732 2.835703 107 V 1.037923 2.336401 108 V 1.097597 3.175041 109 V 1.098615 2.942871 110 V 1.129622 2.461337 111 V 1.187267 2.706001 112 V 1.188594 3.032227 113 V 1.223333 2.411877 114 V 1.236710 2.496432 115 V 1.281778 2.619775 116 V 1.292458 2.576048 117 V 1.378384 2.658552 118 V 1.379652 2.833075 119 V 1.428083 2.611895 120 V 1.444546 2.590222 121 V 1.450997 2.633013 122 V 1.482477 2.611802 123 V 1.502776 2.854396 124 V 1.518719 2.814747 125 V 1.531037 2.760326 126 V 1.622084 2.793390 127 V 1.647269 2.765249 128 V 1.665541 2.877819 129 V 1.713865 2.911322 130 V 1.736655 2.905565 131 V 1.771869 2.929268 132 V 1.775603 3.074753 133 V 1.795578 3.099234 134 V 1.855969 3.224111 135 V 1.862660 3.107416 136 V 1.899418 3.317659 137 V 1.915619 3.229718 138 V 1.931440 3.860145 139 V 1.969194 3.390942 140 V 1.987826 3.402562 141 V 1.993883 3.617178 142 V 2.005334 3.415177 143 V 2.027527 3.666610 144 V 2.032327 3.533302 145 V 2.057434 3.452233 146 V 2.104129 3.470914 147 V 2.128608 3.540695 148 V 2.158749 3.709435 149 V 2.163799 3.695996 150 V 2.218024 3.479171 151 V 2.240122 3.497994 152 V 2.258226 3.596238 153 V 2.270233 3.523099 154 V 2.304256 3.964882 155 V 2.314294 3.629871 156 V 2.320759 3.612455 157 V 2.385360 3.744354 158 V 2.409771 3.825827 159 V 2.411512 3.714493 160 V 2.445074 3.898484 161 V 2.457695 3.856507 162 V 2.483984 3.900805 163 V 2.525380 3.951339 164 V 2.547667 4.029993 165 V 2.595591 4.300240 166 V 2.629170 4.422850 167 V 2.673271 4.227683 168 V 2.691306 4.250851 169 V 2.698576 4.367781 170 V 2.704144 4.335568 171 V 2.737008 4.261350 172 V 2.756522 4.301642 173 V 2.834062 4.416032 174 V 2.849152 4.641287 175 V 2.859967 4.635380 176 V 2.945362 4.770547 177 V 3.118544 4.888307 178 V 3.142286 4.867114 179 V 4.014536 10.856182 180 V 4.145217 10.684315 181 V 4.149586 10.153822 182 V 4.251753 10.325770 183 V 4.276329 10.302801 184 V 4.373790 10.564703 185 V 4.412352 10.414455 186 V 4.467961 10.422197 187 V 4.512015 10.458455 188 V 4.677817 10.784038 189 V 4.940934 11.864752 Total kinetic energy from orbitals= 4.958093825890D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 194.540 0.043 175.145 -1.202 -0.012 128.427 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 0.018728903 0.018693081 0.000395719 2 6 0.018771168 -0.018649980 0.000440595 3 6 -0.019804953 -0.001049509 -0.007049929 4 6 -0.000867462 0.008978457 0.012555272 5 6 -0.000905918 -0.009000085 0.012500411 6 6 -0.019795436 0.001120001 -0.006974485 7 1 -0.000356380 -0.000810663 -0.002234267 8 1 -0.000347032 0.000826432 -0.002250983 9 1 0.004497994 0.000245066 0.000222546 10 1 0.008459547 -0.000237505 -0.003103638 11 1 0.008457116 0.000245502 -0.003094661 12 1 0.004473413 -0.000285952 0.000194121 13 1 -0.004647954 0.001713560 -0.004539182 14 1 -0.004659025 -0.001712193 -0.004551743 15 6 0.021049259 0.000043619 -0.021528990 16 6 -0.001351489 -0.021282041 0.022359040 17 6 -0.001314383 0.021204756 0.022364460 18 1 -0.007446693 -0.000002120 -0.001845703 19 1 -0.003623348 0.005366628 -0.009573629 20 1 -0.003594199 -0.005366171 -0.009539241 21 1 -0.000672297 -0.000017745 0.008308890 22 8 -0.007500770 -0.017458107 -0.001565845 23 8 -0.007550061 0.017434970 -0.001488760 ------------------------------------------------------------------- Cartesian Forces: Max 0.022364460 RMS 0.010073478 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015330645 RMS 0.003643913 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 --- -0.04346 0.00052 0.00056 0.00208 0.00368 Eigenvalues --- 0.00735 0.01351 0.01369 0.01493 0.01590 Eigenvalues --- 0.01863 0.01978 0.02290 0.02366 0.02510 Eigenvalues --- 0.02914 0.03109 0.03316 0.03321 0.03727 Eigenvalues --- 0.04194 0.04292 0.04731 0.05017 0.05281 Eigenvalues --- 0.05302 0.05453 0.05786 0.06217 0.06465 Eigenvalues --- 0.08242 0.08437 0.08848 0.09476 0.11214 Eigenvalues --- 0.11794 0.12189 0.12732 0.15495 0.16232 Eigenvalues --- 0.16924 0.18891 0.23095 0.23917 0.25541 Eigenvalues --- 0.26084 0.27581 0.28273 0.29851 0.30384 Eigenvalues --- 0.31018 0.32082 0.33256 0.33974 0.35160 Eigenvalues --- 0.35188 0.36041 0.36146 0.38798 0.38927 Eigenvalues --- 0.40715 0.40997 0.43346 Eigenvectors required to have negative eigenvalues: R8 R16 D91 D89 D98 1 -0.55260 -0.55150 0.18654 -0.18638 -0.13905 D95 R23 D85 D87 D14 1 0.13868 0.13835 0.11779 -0.11768 0.11483 RFO step: Lambda0=4.429531618D-03 Lambda=-1.42196000D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.697 Iteration 1 RMS(Cart)= 0.03193653 RMS(Int)= 0.00050479 Iteration 2 RMS(Cart)= 0.00052720 RMS(Int)= 0.00021474 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00021474 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65761 -0.01364 0.00000 -0.00167 -0.00219 2.65542 R2 2.62778 0.01533 0.00000 -0.00352 -0.00377 2.62401 R3 2.05107 0.00171 0.00000 0.00356 0.00356 2.05463 R4 2.62817 0.01531 0.00000 -0.00365 -0.00390 2.62427 R5 2.05096 0.00173 0.00000 0.00362 0.00362 2.05458 R6 2.84873 0.00305 0.00000 0.00832 0.00845 2.85718 R7 2.05908 -0.00044 0.00000 -0.00090 -0.00090 2.05817 R8 4.04900 0.00080 0.00000 0.17563 0.17580 4.22480 R9 2.91198 0.00339 0.00000 0.02079 0.02072 2.93271 R10 2.09489 -0.00748 0.00000 -0.01616 -0.01601 2.07888 R11 2.09785 -0.00671 0.00000 -0.01459 -0.01459 2.08326 R12 2.84855 0.00303 0.00000 0.00835 0.00847 2.85702 R13 2.09492 -0.00747 0.00000 -0.01616 -0.01601 2.07891 R14 2.09785 -0.00669 0.00000 -0.01457 -0.01457 2.08328 R15 2.05891 -0.00039 0.00000 -0.00080 -0.00080 2.05811 R16 4.05625 0.00079 0.00000 0.17464 0.17481 4.23106 R17 4.29466 0.00202 0.00000 0.05746 0.05752 4.35219 R18 4.29309 0.00201 0.00000 0.05738 0.05745 4.35053 R19 2.07411 -0.00235 0.00000 -0.00116 -0.00144 2.07267 R20 2.07528 -0.00199 0.00000 0.00039 0.00039 2.07566 R21 2.74444 -0.01320 0.00000 -0.03744 -0.03749 2.70695 R22 2.74470 -0.01321 0.00000 -0.03752 -0.03757 2.70713 R23 2.64716 0.00407 0.00000 -0.01753 -0.01698 2.63018 R24 2.02837 0.00229 0.00000 0.00382 0.00382 2.03219 R25 2.66868 -0.00856 0.00000 -0.02603 -0.02623 2.64245 R26 2.02862 0.00226 0.00000 0.00372 0.00372 2.03234 R27 2.66933 -0.00858 0.00000 -0.02621 -0.02641 2.64292 A1 2.05866 -0.00022 0.00000 0.00586 0.00562 2.06429 A2 2.09692 -0.00006 0.00000 -0.00220 -0.00235 2.09457 A3 2.11442 -0.00009 0.00000 -0.00845 -0.00853 2.10589 A4 2.05823 -0.00022 0.00000 0.00595 0.00572 2.06395 A5 2.09708 -0.00006 0.00000 -0.00227 -0.00242 2.09466 A6 2.11465 -0.00009 0.00000 -0.00851 -0.00859 2.10605 A7 2.09732 -0.00052 0.00000 0.00068 0.00118 2.09850 A8 2.10631 -0.00134 0.00000 -0.01237 -0.01279 2.09352 A9 1.66985 0.00668 0.00000 0.03118 0.03095 1.70079 A10 2.00359 0.00024 0.00000 0.01008 0.01003 2.01362 A11 1.69812 -0.00311 0.00000 -0.03418 -0.03425 1.66387 A12 1.71018 0.00006 0.00000 0.00517 0.00567 1.71585 A13 1.96883 -0.00115 0.00000 -0.00093 -0.00129 1.96754 A14 1.91833 -0.00015 0.00000 0.00341 0.00380 1.92213 A15 1.88360 0.00037 0.00000 -0.00510 -0.00514 1.87846 A16 1.93021 0.00092 0.00000 0.00719 0.00701 1.93721 A17 1.91226 0.00040 0.00000 -0.00330 -0.00302 1.90924 A18 1.84596 -0.00035 0.00000 -0.00169 -0.00181 1.84415 A19 1.96883 -0.00115 0.00000 -0.00093 -0.00129 1.96754 A20 1.93019 0.00093 0.00000 0.00726 0.00707 1.93727 A21 1.91229 0.00039 0.00000 -0.00335 -0.00307 1.90922 A22 1.91825 -0.00015 0.00000 0.00339 0.00378 1.92203 A23 1.88380 0.00038 0.00000 -0.00509 -0.00512 1.87868 A24 1.84583 -0.00035 0.00000 -0.00170 -0.00182 1.84401 A25 2.09781 -0.00051 0.00000 0.00064 0.00114 2.09895 A26 2.10660 -0.00134 0.00000 -0.01244 -0.01287 2.09373 A27 1.66816 0.00669 0.00000 0.03141 0.03119 1.69935 A28 2.00381 0.00024 0.00000 0.01004 0.00999 2.01380 A29 1.69672 -0.00309 0.00000 -0.03398 -0.03405 1.66267 A30 1.71089 0.00003 0.00000 0.00511 0.00562 1.71651 A31 2.14596 -0.00066 0.00000 0.00481 0.00495 2.15091 A32 2.14688 -0.00067 0.00000 0.00476 0.00490 2.15178 A33 2.02276 -0.00537 0.00000 -0.05675 -0.05656 1.96621 A34 1.89793 -0.00031 0.00000 0.00782 0.00758 1.90551 A35 1.89781 -0.00030 0.00000 0.00784 0.00761 1.90541 A36 1.88864 0.00115 0.00000 0.01767 0.01730 1.90594 A37 1.88851 0.00114 0.00000 0.01767 0.01731 1.90583 A38 1.86181 0.00452 0.00000 0.01073 0.01079 1.87261 A39 1.88049 -0.00065 0.00000 -0.00871 -0.00866 1.87183 A40 1.53140 0.00304 0.00000 0.00529 0.00463 1.53603 A41 1.79108 0.00538 0.00000 0.02000 0.01985 1.81093 A42 2.30172 -0.00511 0.00000 -0.03775 -0.03753 2.26418 A43 1.90622 -0.00240 0.00000 -0.00155 -0.00171 1.90451 A44 1.94139 0.00391 0.00000 0.03385 0.03374 1.97513 A45 1.88125 -0.00060 0.00000 -0.00864 -0.00859 1.87266 A46 1.53389 0.00302 0.00000 0.00479 0.00412 1.53801 A47 1.79169 0.00538 0.00000 0.01988 0.01972 1.81141 A48 2.30063 -0.00510 0.00000 -0.03750 -0.03730 2.26333 A49 1.90579 -0.00244 0.00000 -0.00156 -0.00171 1.90408 A50 1.94069 0.00390 0.00000 0.03389 0.03380 1.97449 A51 1.07195 -0.00008 0.00000 -0.00566 -0.00585 1.06611 A52 1.81211 -0.00011 0.00000 -0.00105 -0.00107 1.81104 A53 1.81260 -0.00012 0.00000 -0.00117 -0.00119 1.81140 A54 1.87451 0.00013 0.00000 -0.00448 -0.00448 1.87003 A55 1.87447 0.00010 0.00000 -0.00454 -0.00454 1.86993 D1 -0.00050 -0.00001 0.00000 0.00003 0.00003 -0.00047 D2 -2.97013 0.00233 0.00000 0.03194 0.03221 -2.93792 D3 2.96938 -0.00233 0.00000 -0.03175 -0.03202 2.93736 D4 -0.00025 0.00001 0.00000 0.00016 0.00016 -0.00008 D5 -0.61562 -0.00368 0.00000 0.00953 0.00935 -0.60627 D6 2.95323 0.00062 0.00000 0.01192 0.01162 2.96486 D7 1.15943 -0.00332 0.00000 -0.01104 -0.01135 1.14808 D8 2.69949 -0.00133 0.00000 0.04098 0.04097 2.74046 D9 -0.01484 0.00297 0.00000 0.04337 0.04324 0.02840 D10 -1.80865 -0.00097 0.00000 0.02041 0.02026 -1.78838 D11 0.61700 0.00369 0.00000 -0.00960 -0.00942 0.60758 D12 -2.95457 -0.00062 0.00000 -0.01153 -0.01123 -2.96581 D13 -1.16062 0.00335 0.00000 0.01135 0.01165 -1.14897 D14 -2.69837 0.00133 0.00000 -0.04119 -0.04117 -2.73955 D15 0.01324 -0.00298 0.00000 -0.04311 -0.04298 -0.02975 D16 1.80719 0.00100 0.00000 -0.02024 -0.02010 1.78709 D17 -0.58825 -0.00322 0.00000 0.01139 0.01121 -0.57705 D18 -2.75117 -0.00348 0.00000 0.00014 0.00012 -2.75105 D19 1.52680 -0.00319 0.00000 0.00315 0.00311 1.52991 D20 2.95931 0.00121 0.00000 0.01835 0.01820 2.97751 D21 0.79639 0.00095 0.00000 0.00710 0.00712 0.80351 D22 -1.20882 0.00123 0.00000 0.01011 0.01011 -1.19871 D23 1.17342 0.00264 0.00000 0.02732 0.02689 1.20031 D24 -0.98950 0.00237 0.00000 0.01606 0.01581 -0.97369 D25 -2.99471 0.00266 0.00000 0.01908 0.01880 -2.97591 D26 1.01656 -0.00248 0.00000 -0.01738 -0.01713 0.99943 D27 -1.31413 0.00196 0.00000 0.02338 0.02344 -1.29069 D28 3.02733 -0.00299 0.00000 -0.01343 -0.01348 3.01385 D29 -1.10325 -0.00275 0.00000 -0.01799 -0.01760 -1.12085 D30 2.84924 0.00168 0.00000 0.02277 0.02298 2.87222 D31 0.90751 -0.00326 0.00000 -0.01404 -0.01395 0.89357 D32 -3.13515 -0.00233 0.00000 -0.02196 -0.02165 3.12639 D33 0.81734 0.00211 0.00000 0.01880 0.01893 0.83627 D34 -1.12439 -0.00284 0.00000 -0.01801 -0.01800 -1.14239 D35 0.00128 0.00000 0.00000 -0.00007 -0.00007 0.00121 D36 -2.15496 0.00033 0.00000 -0.00929 -0.00944 -2.16441 D37 2.10024 -0.00001 0.00000 -0.00945 -0.00950 2.09073 D38 2.15764 -0.00033 0.00000 0.00913 0.00928 2.16693 D39 0.00140 0.00000 0.00000 -0.00009 -0.00009 0.00131 D40 -2.02658 -0.00034 0.00000 -0.00025 -0.00015 -2.02674 D41 -2.09740 0.00001 0.00000 0.00930 0.00935 -2.08806 D42 2.02954 0.00034 0.00000 0.00008 -0.00003 2.02951 D43 0.00155 0.00000 0.00000 -0.00009 -0.00009 0.00147 D44 1.72007 -0.00040 0.00000 0.02561 0.02563 1.74570 D45 -0.46516 0.00053 0.00000 0.01926 0.01952 -0.44564 D46 -2.53409 -0.00022 0.00000 0.02039 0.02049 -2.51360 D47 0.58596 0.00321 0.00000 -0.01127 -0.01108 0.57488 D48 -2.95901 -0.00121 0.00000 -0.01864 -0.01849 -2.97751 D49 -1.17298 -0.00266 0.00000 -0.02759 -0.02716 -1.20014 D50 2.74880 0.00349 0.00000 0.00005 0.00006 2.74887 D51 -0.79617 -0.00093 0.00000 -0.00732 -0.00734 -0.80352 D52 0.98986 -0.00239 0.00000 -0.01627 -0.01601 0.97385 D53 -1.52926 0.00320 0.00000 -0.00297 -0.00294 -1.53220 D54 1.20894 -0.00122 0.00000 -0.01035 -0.01035 1.19860 D55 2.99498 -0.00268 0.00000 -0.01929 -0.01901 2.97597 D56 0.46335 -0.00052 0.00000 -0.01912 -0.01938 0.44396 D57 -1.72182 0.00040 0.00000 -0.02550 -0.02552 -1.74734 D58 2.53222 0.00022 0.00000 -0.02029 -0.02038 2.51184 D59 -1.01733 0.00250 0.00000 0.01750 0.01725 -1.00007 D60 1.31334 -0.00194 0.00000 -0.02327 -0.02334 1.29001 D61 -3.02799 0.00299 0.00000 0.01353 0.01359 -3.01440 D62 1.10236 0.00277 0.00000 0.01817 0.01778 1.12014 D63 -2.85015 -0.00167 0.00000 -0.02260 -0.02281 -2.87296 D64 -0.90830 0.00326 0.00000 0.01420 0.01411 -0.89418 D65 3.13432 0.00235 0.00000 0.02213 0.02181 -3.12705 D66 -0.81819 -0.00210 0.00000 -0.01865 -0.01878 -0.83697 D67 1.12366 0.00284 0.00000 0.01816 0.01815 1.14181 D68 0.50960 -0.00079 0.00000 -0.02387 -0.02401 0.48560 D69 -1.20846 -0.00070 0.00000 -0.02211 -0.02221 -1.23067 D70 -0.50887 0.00079 0.00000 0.02384 0.02397 -0.48489 D71 1.20839 0.00072 0.00000 0.02227 0.02237 1.23076 D72 -2.58753 -0.00005 0.00000 -0.00309 -0.00319 -2.59072 D73 2.58798 0.00006 0.00000 0.00314 0.00324 2.59123 D74 -0.45625 -0.00256 0.00000 -0.01371 -0.01386 -0.47011 D75 -1.56392 -0.00245 0.00000 -0.00748 -0.00743 -1.57135 D76 1.56463 0.00247 0.00000 0.00749 0.00744 1.57208 D77 0.45697 0.00258 0.00000 0.01372 0.01387 0.47084 D78 1.98667 0.00039 0.00000 -0.00149 -0.00158 1.98509 D79 -2.08577 -0.00574 0.00000 -0.05526 -0.05558 -2.14135 D80 -0.05732 -0.00152 0.00000 -0.02041 -0.02045 -0.07777 D81 -1.98695 -0.00039 0.00000 0.00151 0.00161 -1.98535 D82 2.08565 0.00574 0.00000 0.05527 0.05558 2.14124 D83 0.05712 0.00152 0.00000 0.02043 0.02046 0.07758 D84 0.00054 0.00000 0.00000 -0.00007 -0.00008 0.00046 D85 1.80858 0.00098 0.00000 -0.02225 -0.02194 1.78664 D86 -1.93353 -0.00479 0.00000 -0.01814 -0.01789 -1.95142 D87 -1.80373 -0.00099 0.00000 0.02142 0.02111 -1.78262 D88 0.00431 -0.00001 0.00000 -0.00076 -0.00075 0.00356 D89 2.54539 -0.00578 0.00000 0.00335 0.00330 2.54869 D90 1.93372 0.00477 0.00000 0.01809 0.01784 1.95156 D91 -2.54142 0.00576 0.00000 -0.00408 -0.00402 -2.54545 D92 -0.00034 -0.00001 0.00000 0.00003 0.00003 -0.00031 D93 1.95604 0.00008 0.00000 -0.01348 -0.01346 1.94259 D94 -0.03589 -0.00081 0.00000 -0.01264 -0.01255 -0.04845 D95 -2.71263 0.00651 0.00000 0.00847 0.00873 -2.70390 D96 -1.95648 -0.00010 0.00000 0.01342 0.01339 -1.94309 D97 0.03644 0.00083 0.00000 0.01260 0.01251 0.04895 D98 2.70938 -0.00651 0.00000 -0.00800 -0.00825 2.70113 Item Value Threshold Converged? Maximum Force 0.015331 0.000450 NO RMS Force 0.003644 0.000300 NO Maximum Displacement 0.122192 0.001800 NO RMS Displacement 0.031940 0.001200 NO Predicted change in Energy=-4.921454D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.412236 -0.200588 0.024569 2 6 0 -2.413476 1.204597 0.025672 3 6 0 -3.351512 1.860578 0.811977 4 6 0 -3.775013 1.274888 2.139990 5 6 0 -3.774189 -0.277032 2.138567 6 6 0 -3.348481 -0.859800 0.810067 7 1 0 -1.827868 -0.743290 -0.714439 8 1 0 -1.830052 1.749560 -0.712375 9 1 0 -3.488427 2.936389 0.711445 10 1 0 -4.760536 1.668233 2.430225 11 1 0 -4.759668 -0.672014 2.426785 12 1 0 -3.484058 -1.935529 0.707222 13 1 0 -3.071224 -0.643363 2.904715 14 1 0 -3.071326 1.640580 2.905766 15 6 0 -6.869533 0.498770 1.054099 16 6 0 -5.174896 -0.194259 -0.300921 17 6 0 -5.175084 1.197570 -0.298528 18 1 0 -6.722317 0.496943 2.140981 19 1 0 -4.903134 -0.880206 -1.083279 20 1 0 -4.906078 1.885626 -1.080093 21 1 0 -7.930788 0.498771 0.770890 22 8 0 -6.232671 1.653606 0.494914 23 8 0 -6.231763 -0.653790 0.491017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405186 0.000000 3 C 2.398053 1.388704 0.000000 4 C 2.917053 2.515764 1.511954 0.000000 5 C 2.515899 2.917377 2.551053 1.551921 0.000000 6 C 1.388568 2.398175 2.720380 2.550984 1.511872 7 H 1.087265 2.164478 3.381060 4.001523 3.484997 8 H 2.164510 1.087235 2.156575 3.484849 4.001826 9 H 3.386830 2.150560 1.089139 2.209855 3.527664 10 H 3.846321 3.391980 2.154315 1.100096 2.200455 11 H 3.391655 3.845989 3.317307 2.200506 1.100114 12 H 2.150543 3.386894 3.799864 3.527642 2.209873 13 H 2.987567 3.483745 3.275337 2.181699 1.102425 14 H 3.482183 2.986267 2.123878 1.102415 2.181707 15 C 4.627800 4.627343 3.780161 3.370100 3.370326 16 C 2.781775 3.112700 2.964055 3.174290 2.814238 17 C 3.113289 2.780582 2.235669 2.812925 3.174333 18 H 4.852067 4.851951 3.871444 3.048245 3.048033 19 H 2.809587 3.431410 3.675788 4.038137 3.466789 20 H 3.433921 2.810619 2.448924 3.467166 4.039558 21 H 5.612533 5.611976 4.777654 4.443789 4.444067 22 O 4.272586 3.874023 2.905932 2.981574 3.531726 23 O 3.874501 4.271940 3.836783 3.531930 2.982623 6 7 8 9 10 6 C 0.000000 7 H 2.156376 0.000000 8 H 3.381156 2.492853 0.000000 9 H 3.800048 4.281430 2.487174 0.000000 10 H 3.318096 4.930000 4.297707 2.486099 0.000000 11 H 2.154180 4.297420 4.929604 4.192734 2.340250 12 H 1.089106 2.487070 4.281457 4.871922 4.193476 13 H 2.123974 3.828079 4.511089 4.218900 2.902136 14 H 3.274243 4.509425 3.826693 2.582274 1.755088 15 C 3.781941 5.485329 5.484640 4.182257 2.776551 16 C 2.238980 3.416874 3.890464 3.697299 3.331626 17 C 2.966181 3.891501 3.415436 2.624567 2.799905 18 H 3.872319 5.800624 5.800427 4.295639 2.303077 19 H 2.449922 3.100331 4.061659 4.448464 4.342762 20 H 3.679154 4.064515 3.100913 2.514646 3.520053 21 H 4.779623 6.402700 6.401838 5.067553 3.764509 22 O 3.838630 5.158483 4.566159 3.036988 2.431629 23 O 2.908187 4.566775 5.157452 4.523701 3.364049 11 12 13 14 15 11 H 0.000000 12 H 2.486071 0.000000 13 H 1.755017 2.582460 0.000000 14 H 2.903104 4.218116 2.283943 0.000000 15 C 2.776064 4.184206 4.376803 4.377074 0.000000 16 C 2.800186 2.628175 3.860471 4.251409 2.277755 17 C 3.330952 3.699650 4.251591 3.858699 2.277955 18 H 2.302203 4.296384 3.900522 3.901607 1.096809 19 H 3.519158 2.516620 4.395006 5.061854 3.215072 20 H 4.342942 4.451726 5.063711 4.394705 3.214545 21 H 3.764137 5.069841 5.428909 5.429162 1.098394 22 O 3.363089 4.525687 4.591073 3.975736 1.432455 23 O 2.431993 3.039652 3.976815 4.591678 1.432552 16 17 18 19 20 16 C 0.000000 17 C 1.391831 0.000000 18 H 2.972400 2.972543 0.000000 19 H 1.075389 2.237620 3.949915 0.000000 20 H 2.237252 1.075467 3.949998 2.765836 0.000000 21 H 3.037106 3.037413 1.826898 3.808702 3.807674 22 O 2.273071 1.398575 2.070545 3.267808 2.072277 23 O 1.398322 2.273210 2.070558 2.072421 3.267180 21 22 23 21 H 0.000000 22 O 2.072054 0.000000 23 O 2.072055 2.307399 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.068424 -0.701346 -0.709010 2 6 0 2.067382 0.703840 -0.708172 3 6 0 1.140795 1.360100 0.091364 4 6 0 0.736293 0.774731 1.425428 5 6 0 0.736897 -0.777190 1.424304 6 6 0 1.143447 -1.360278 0.089957 7 1 0 2.642072 -1.244273 -1.456207 8 1 0 2.640239 1.248579 -1.454613 9 1 0 1.002592 2.435910 -0.007411 10 1 0 -0.244918 1.168263 1.729677 11 1 0 -0.244402 -1.171984 1.726695 12 1 0 1.006271 -2.436010 -0.010719 13 1 0 1.450722 -1.143461 2.180373 14 1 0 1.450929 1.140482 2.180967 15 6 0 -2.373571 -0.001194 0.384151 16 6 0 -0.698616 -0.694717 -0.994876 17 6 0 -0.698590 0.697112 -0.992760 18 1 0 -2.210794 -0.002825 1.468813 19 1 0 -0.438182 -1.380856 -1.780910 20 1 0 -0.440723 1.384978 -1.778238 21 1 0 -3.438776 -0.001110 0.116180 22 8 0 -1.744639 1.153446 -0.184334 23 8 0 -1.744085 -1.153951 -0.187781 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9062735 1.0590761 0.9898676 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 656.2820798195 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.95D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 2\pth115-ex2-endo-ts-b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 0.000106 -0.006206 0.000060 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) = -500.486815496 A.U. after 13 cycles NFock= 13 Conv=0.59D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008240565 0.006048356 0.001182999 2 6 0.008256447 -0.006035394 0.001197113 3 6 -0.008635401 -0.000558845 -0.003669201 4 6 0.000216526 0.002868824 0.004860613 5 6 0.000200817 -0.002881328 0.004841035 6 6 -0.008644942 0.000601109 -0.003654386 7 1 -0.000581938 -0.000236014 -0.001141468 8 1 -0.000580077 0.000241344 -0.001148367 9 1 0.002401970 0.000223630 0.000492925 10 1 0.003309641 0.000542979 -0.001810077 11 1 0.003309514 -0.000535738 -0.001807776 12 1 0.002396350 -0.000236193 0.000479814 13 1 -0.001506071 0.000581313 -0.001404368 14 1 -0.001510306 -0.000582507 -0.001407124 15 6 0.007245098 0.000014942 -0.007821057 16 6 0.000839904 -0.009576856 0.009118893 17 6 0.000809612 0.009530623 0.009102231 18 1 -0.003948152 -0.000003058 0.000144751 19 1 -0.001662653 0.002790284 -0.004258208 20 1 -0.001623306 -0.002788488 -0.004241221 21 1 -0.000424052 -0.000006930 0.003735208 22 8 -0.004048950 -0.005741382 -0.001408694 23 8 -0.004060597 0.005739328 -0.001383635 ------------------------------------------------------------------- Cartesian Forces: Max 0.009576856 RMS 0.004098761 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005752607 RMS 0.001407707 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 --- -0.04203 0.00052 0.00056 0.00208 0.00368 Eigenvalues --- 0.00736 0.01363 0.01369 0.01493 0.01582 Eigenvalues --- 0.01827 0.01977 0.02289 0.02358 0.02509 Eigenvalues --- 0.02909 0.03109 0.03316 0.03321 0.03727 Eigenvalues --- 0.04172 0.04290 0.04730 0.05028 0.05279 Eigenvalues --- 0.05303 0.05451 0.05633 0.06218 0.06464 Eigenvalues --- 0.08239 0.08398 0.08865 0.09426 0.11209 Eigenvalues --- 0.11789 0.12181 0.12728 0.15493 0.16236 Eigenvalues --- 0.16921 0.18903 0.23092 0.23914 0.25536 Eigenvalues --- 0.26076 0.27579 0.28270 0.29837 0.30384 Eigenvalues --- 0.31001 0.32081 0.33289 0.33984 0.35160 Eigenvalues --- 0.35189 0.36041 0.36146 0.38798 0.38926 Eigenvalues --- 0.40711 0.40996 0.43290 Eigenvectors required to have negative eigenvalues: R8 R16 D91 D89 D98 1 -0.55629 -0.55525 0.18273 -0.18263 -0.14330 D95 R23 D85 D87 D14 1 0.14302 0.13452 0.11447 -0.11443 0.11019 RFO step: Lambda0=7.652229906D-04 Lambda=-3.68628697D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02753386 RMS(Int)= 0.00035418 Iteration 2 RMS(Cart)= 0.00034815 RMS(Int)= 0.00016718 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00016718 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65542 -0.00453 0.00000 0.00381 0.00354 2.65896 R2 2.62401 0.00575 0.00000 -0.00464 -0.00477 2.61925 R3 2.05463 0.00058 0.00000 0.00188 0.00188 2.05651 R4 2.62427 0.00575 0.00000 -0.00485 -0.00498 2.61929 R5 2.05458 0.00059 0.00000 0.00193 0.00193 2.05651 R6 2.85718 0.00125 0.00000 0.00502 0.00507 2.86225 R7 2.05817 -0.00013 0.00000 -0.00023 -0.00023 2.05794 R8 4.22480 0.00084 0.00000 0.12996 0.13010 4.35490 R9 2.93271 0.00133 0.00000 0.01205 0.01198 2.94468 R10 2.07888 -0.00229 0.00000 -0.00842 -0.00842 2.07046 R11 2.08326 -0.00213 0.00000 -0.00673 -0.00673 2.07653 R12 2.85702 0.00124 0.00000 0.00514 0.00519 2.86221 R13 2.07891 -0.00229 0.00000 -0.00845 -0.00846 2.07046 R14 2.08328 -0.00213 0.00000 -0.00675 -0.00675 2.07654 R15 2.05811 -0.00011 0.00000 -0.00017 -0.00017 2.05794 R16 4.23106 0.00083 0.00000 0.12653 0.12666 4.35772 R17 4.35219 0.00153 0.00000 0.07330 0.07330 4.42549 R18 4.35053 0.00152 0.00000 0.07331 0.07330 4.42383 R19 2.07267 -0.00060 0.00000 0.00198 0.00183 2.07450 R20 2.07566 -0.00055 0.00000 0.00032 0.00032 2.07598 R21 2.70695 -0.00401 0.00000 -0.01488 -0.01500 2.69195 R22 2.70713 -0.00401 0.00000 -0.01500 -0.01511 2.69202 R23 2.63018 0.00241 0.00000 -0.00814 -0.00772 2.62246 R24 2.03219 0.00090 0.00000 0.00297 0.00297 2.03516 R25 2.64245 -0.00220 0.00000 -0.01127 -0.01126 2.63118 R26 2.03234 0.00089 0.00000 0.00284 0.00284 2.03518 R27 2.64292 -0.00220 0.00000 -0.01160 -0.01160 2.63132 A1 2.06429 -0.00014 0.00000 0.00336 0.00324 2.06752 A2 2.09457 0.00001 0.00000 -0.00350 -0.00377 2.09080 A3 2.10589 -0.00008 0.00000 -0.00652 -0.00675 2.09914 A4 2.06395 -0.00015 0.00000 0.00359 0.00347 2.06742 A5 2.09466 0.00001 0.00000 -0.00359 -0.00387 2.09080 A6 2.10605 -0.00008 0.00000 -0.00664 -0.00687 2.09919 A7 2.09850 -0.00030 0.00000 0.00109 0.00132 2.09982 A8 2.09352 -0.00069 0.00000 -0.01164 -0.01207 2.08145 A9 1.70079 0.00291 0.00000 0.02219 0.02206 1.72286 A10 2.01362 0.00020 0.00000 0.00487 0.00498 2.01861 A11 1.66387 -0.00131 0.00000 -0.02574 -0.02569 1.63818 A12 1.71585 0.00020 0.00000 0.01655 0.01677 1.73262 A13 1.96754 -0.00039 0.00000 -0.00011 -0.00029 1.96725 A14 1.92213 0.00000 0.00000 -0.00745 -0.00720 1.91494 A15 1.87846 0.00009 0.00000 -0.00027 -0.00031 1.87815 A16 1.93721 0.00030 0.00000 0.01023 0.01009 1.94730 A17 1.90924 0.00015 0.00000 -0.00232 -0.00216 1.90708 A18 1.84415 -0.00013 0.00000 -0.00040 -0.00046 1.84369 A19 1.96754 -0.00039 0.00000 -0.00012 -0.00030 1.96724 A20 1.93727 0.00030 0.00000 0.01023 0.01010 1.94736 A21 1.90922 0.00015 0.00000 -0.00231 -0.00214 1.90707 A22 1.92203 -0.00001 0.00000 -0.00747 -0.00723 1.91480 A23 1.87868 0.00009 0.00000 -0.00032 -0.00036 1.87832 A24 1.84401 -0.00013 0.00000 -0.00033 -0.00040 1.84362 A25 2.09895 -0.00030 0.00000 0.00088 0.00111 2.10006 A26 2.09373 -0.00069 0.00000 -0.01182 -0.01226 2.08148 A27 1.69935 0.00292 0.00000 0.02299 0.02286 1.72221 A28 2.01380 0.00020 0.00000 0.00474 0.00484 2.01864 A29 1.66267 -0.00130 0.00000 -0.02518 -0.02515 1.63753 A30 1.71651 0.00018 0.00000 0.01650 0.01673 1.73324 A31 2.15091 0.00000 0.00000 0.00528 0.00510 2.15600 A32 2.15178 0.00000 0.00000 0.00517 0.00499 2.15677 A33 1.96621 -0.00221 0.00000 -0.04327 -0.04323 1.92297 A34 1.90551 -0.00011 0.00000 0.01086 0.01091 1.91643 A35 1.90541 -0.00010 0.00000 0.01092 0.01096 1.91638 A36 1.90594 0.00048 0.00000 0.01013 0.01005 1.91600 A37 1.90583 0.00047 0.00000 0.01021 0.01013 1.91596 A38 1.87261 0.00166 0.00000 0.00326 0.00293 1.87554 A39 1.87183 -0.00034 0.00000 -0.00628 -0.00625 1.86558 A40 1.53603 0.00145 0.00000 0.00914 0.00866 1.54470 A41 1.81093 0.00234 0.00000 0.03151 0.03144 1.84237 A42 2.26418 -0.00235 0.00000 -0.03682 -0.03664 2.22754 A43 1.90451 -0.00095 0.00000 -0.00078 -0.00103 1.90348 A44 1.97513 0.00161 0.00000 0.02125 0.02073 1.99586 A45 1.87266 -0.00032 0.00000 -0.00676 -0.00675 1.86591 A46 1.53801 0.00143 0.00000 0.00773 0.00722 1.54524 A47 1.81141 0.00233 0.00000 0.03114 0.03106 1.84247 A48 2.26333 -0.00235 0.00000 -0.03621 -0.03603 2.22730 A49 1.90408 -0.00096 0.00000 -0.00050 -0.00073 1.90336 A50 1.97449 0.00160 0.00000 0.02159 0.02113 1.99562 A51 1.06611 -0.00019 0.00000 -0.00768 -0.00777 1.05834 A52 1.81104 -0.00015 0.00000 -0.00278 -0.00277 1.80827 A53 1.81140 -0.00015 0.00000 -0.00306 -0.00305 1.80835 A54 1.87003 0.00009 0.00000 -0.00301 -0.00317 1.86685 A55 1.86993 0.00008 0.00000 -0.00296 -0.00311 1.86682 D1 -0.00047 0.00000 0.00000 0.00036 0.00036 -0.00012 D2 -2.93792 0.00118 0.00000 0.03731 0.03746 -2.90046 D3 2.93736 -0.00118 0.00000 -0.03672 -0.03688 2.90048 D4 -0.00008 0.00000 0.00000 0.00023 0.00023 0.00014 D5 -0.60627 -0.00163 0.00000 0.00739 0.00727 -0.59899 D6 2.96486 0.00042 0.00000 0.02274 0.02245 2.98731 D7 1.14808 -0.00143 0.00000 -0.00798 -0.00809 1.13999 D8 2.74046 -0.00045 0.00000 0.04434 0.04433 2.78478 D9 0.02840 0.00160 0.00000 0.05969 0.05950 0.08790 D10 -1.78838 -0.00025 0.00000 0.02897 0.02896 -1.75942 D11 0.60758 0.00163 0.00000 -0.00813 -0.00800 0.59958 D12 -2.96581 -0.00042 0.00000 -0.02197 -0.02168 -2.98749 D13 -1.14897 0.00145 0.00000 0.00834 0.00845 -1.14052 D14 -2.73955 0.00045 0.00000 -0.04494 -0.04492 -2.78447 D15 -0.02975 -0.00160 0.00000 -0.05878 -0.05860 -0.08835 D16 1.78709 0.00026 0.00000 -0.02847 -0.02846 1.75863 D17 -0.57705 -0.00147 0.00000 0.00892 0.00880 -0.56825 D18 -2.75105 -0.00157 0.00000 0.00128 0.00129 -2.74975 D19 1.52991 -0.00146 0.00000 0.00577 0.00572 1.53563 D20 2.97751 0.00070 0.00000 0.02603 0.02602 3.00353 D21 0.80351 0.00060 0.00000 0.01839 0.01851 0.82202 D22 -1.19871 0.00070 0.00000 0.02288 0.02294 -1.17578 D23 1.20031 0.00109 0.00000 0.01946 0.01924 1.21956 D24 -0.97369 0.00100 0.00000 0.01182 0.01174 -0.96195 D25 -2.97591 0.00110 0.00000 0.01631 0.01617 -2.95975 D26 0.99943 -0.00104 0.00000 -0.01161 -0.01147 0.98796 D27 -1.29069 0.00100 0.00000 0.02578 0.02583 -1.26486 D28 3.01385 -0.00118 0.00000 -0.00065 -0.00073 3.01312 D29 -1.12085 -0.00101 0.00000 -0.01152 -0.01128 -1.13213 D30 2.87222 0.00103 0.00000 0.02587 0.02601 2.89823 D31 0.89357 -0.00115 0.00000 -0.00056 -0.00054 0.89303 D32 3.12639 -0.00097 0.00000 -0.01405 -0.01372 3.11266 D33 0.83627 0.00107 0.00000 0.02334 0.02358 0.85984 D34 -1.14239 -0.00111 0.00000 -0.00309 -0.00298 -1.14536 D35 0.00121 0.00000 0.00000 -0.00042 -0.00042 0.00079 D36 -2.16441 0.00007 0.00000 0.00168 0.00159 -2.16282 D37 2.09073 -0.00004 0.00000 -0.00248 -0.00252 2.08821 D38 2.16693 -0.00007 0.00000 -0.00247 -0.00239 2.16454 D39 0.00131 0.00000 0.00000 -0.00038 -0.00038 0.00093 D40 -2.02674 -0.00011 0.00000 -0.00453 -0.00449 -2.03123 D41 -2.08806 0.00004 0.00000 0.00158 0.00163 -2.08643 D42 2.02951 0.00011 0.00000 0.00368 0.00363 2.03315 D43 0.00147 0.00000 0.00000 -0.00048 -0.00048 0.00099 D44 1.74570 0.00018 0.00000 0.02794 0.02798 1.77368 D45 -0.44564 0.00047 0.00000 0.02613 0.02636 -0.41929 D46 -2.51360 0.00021 0.00000 0.02375 0.02386 -2.48974 D47 0.57488 0.00147 0.00000 -0.00808 -0.00796 0.56692 D48 -2.97751 -0.00070 0.00000 -0.02663 -0.02662 -3.00412 D49 -1.20014 -0.00111 0.00000 -0.01986 -0.01964 -1.21978 D50 2.74887 0.00157 0.00000 -0.00046 -0.00048 2.74839 D51 -0.80352 -0.00059 0.00000 -0.01900 -0.01913 -0.82265 D52 0.97385 -0.00100 0.00000 -0.01224 -0.01215 0.96170 D53 -1.53220 0.00146 0.00000 -0.00491 -0.00486 -1.53706 D54 1.19860 -0.00070 0.00000 -0.02345 -0.02351 1.17509 D55 2.97597 -0.00111 0.00000 -0.01669 -0.01654 2.95943 D56 0.44396 -0.00046 0.00000 -0.02556 -0.02579 0.41818 D57 -1.74734 -0.00017 0.00000 -0.02734 -0.02738 -1.77472 D58 2.51184 -0.00021 0.00000 -0.02312 -0.02323 2.48861 D59 -1.00007 0.00105 0.00000 0.01192 0.01178 -0.98829 D60 1.29001 -0.00099 0.00000 -0.02544 -0.02548 1.26452 D61 -3.01440 0.00119 0.00000 0.00093 0.00102 -3.01338 D62 1.12014 0.00102 0.00000 0.01189 0.01165 1.13179 D63 -2.87296 -0.00103 0.00000 -0.02547 -0.02562 -2.89858 D64 -0.89418 0.00115 0.00000 0.00090 0.00089 -0.89330 D65 -3.12705 0.00098 0.00000 0.01437 0.01404 -3.11301 D66 -0.83697 -0.00106 0.00000 -0.02299 -0.02323 -0.86020 D67 1.14181 0.00112 0.00000 0.00338 0.00327 1.14508 D68 0.48560 -0.00060 0.00000 -0.03198 -0.03197 0.45363 D69 -1.23067 -0.00047 0.00000 -0.02862 -0.02862 -1.25928 D70 -0.48489 0.00060 0.00000 0.03173 0.03172 -0.45317 D71 1.23076 0.00048 0.00000 0.02883 0.02884 1.25960 D72 -2.59072 -0.00012 0.00000 -0.00448 -0.00452 -2.59524 D73 2.59123 0.00012 0.00000 0.00439 0.00442 2.59565 D74 -0.47011 -0.00105 0.00000 -0.01269 -0.01274 -0.48285 D75 -1.57135 -0.00081 0.00000 -0.00382 -0.00379 -1.57515 D76 1.57208 0.00082 0.00000 0.00359 0.00356 1.57563 D77 0.47084 0.00106 0.00000 0.01246 0.01250 0.48334 D78 1.98509 -0.00027 0.00000 -0.02222 -0.02224 1.96285 D79 -2.14135 -0.00277 0.00000 -0.06233 -0.06239 -2.20374 D80 -0.07777 -0.00102 0.00000 -0.04288 -0.04305 -0.12082 D81 -1.98535 0.00027 0.00000 0.02244 0.02246 -1.96288 D82 2.14124 0.00278 0.00000 0.06247 0.06253 2.20377 D83 0.07758 0.00102 0.00000 0.04307 0.04324 0.12082 D84 0.00046 0.00000 0.00000 -0.00021 -0.00022 0.00024 D85 1.78664 0.00052 0.00000 -0.01376 -0.01372 1.77292 D86 -1.95142 -0.00209 0.00000 -0.03272 -0.03254 -1.98396 D87 -1.78262 -0.00054 0.00000 0.01111 0.01108 -1.77154 D88 0.00356 -0.00001 0.00000 -0.00244 -0.00242 0.00114 D89 2.54869 -0.00263 0.00000 -0.02140 -0.02124 2.52745 D90 1.95156 0.00209 0.00000 0.03283 0.03264 1.98421 D91 -2.54545 0.00261 0.00000 0.01928 0.01914 -2.52630 D92 -0.00031 0.00000 0.00000 0.00032 0.00032 0.00001 D93 1.94259 -0.00021 0.00000 -0.01912 -0.01904 1.92355 D94 -0.04845 -0.00057 0.00000 -0.02705 -0.02707 -0.07551 D95 -2.70390 0.00289 0.00000 0.01097 0.01151 -2.69239 D96 -1.94309 0.00020 0.00000 0.01922 0.01915 -1.92394 D97 0.04895 0.00057 0.00000 0.02654 0.02656 0.07551 D98 2.70113 -0.00289 0.00000 -0.00924 -0.00973 2.69140 Item Value Threshold Converged? Maximum Force 0.005753 0.000450 NO RMS Force 0.001408 0.000300 NO Maximum Displacement 0.118724 0.001800 NO RMS Displacement 0.027493 0.001200 NO Predicted change in Energy=-1.623428D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.373247 -0.201404 0.043772 2 6 0 -2.374313 1.205655 0.045087 3 6 0 -3.316237 1.864624 0.819506 4 6 0 -3.763815 1.278166 2.142332 5 6 0 -3.763140 -0.280091 2.140696 6 6 0 -3.314011 -0.863363 0.817010 7 1 0 -1.807548 -0.741003 -0.713280 8 1 0 -1.809542 1.747523 -0.711033 9 1 0 -3.425601 2.943646 0.720965 10 1 0 -4.746871 1.680296 2.411248 11 1 0 -4.746074 -0.683696 2.407845 12 1 0 -3.421806 -1.942341 0.716288 13 1 0 -3.073483 -0.643200 2.915298 14 1 0 -3.073709 1.640254 2.917008 15 6 0 -6.900607 0.498664 1.045901 16 6 0 -5.216609 -0.192589 -0.300059 17 6 0 -5.217154 1.195156 -0.298130 18 1 0 -6.748661 0.497156 2.133109 19 1 0 -4.939687 -0.848890 -1.107788 20 1 0 -4.941614 1.853717 -1.104505 21 1 0 -7.974268 0.498510 0.813329 22 8 0 -6.283666 1.648242 0.473969 23 8 0 -6.282669 -0.648793 0.470696 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407061 0.000000 3 C 2.399889 1.386068 0.000000 4 C 2.920062 2.516825 1.514637 0.000000 5 C 2.516959 2.920250 2.558333 1.558259 0.000000 6 C 1.386046 2.399944 2.727989 2.558310 1.514618 7 H 1.088260 2.164676 3.378590 4.007311 3.490266 8 H 2.164674 1.088258 2.150905 3.490153 4.007508 9 H 3.384875 2.140707 1.089017 2.215512 3.538651 10 H 3.844454 3.384233 2.148100 1.095639 2.209987 11 H 3.384045 3.844155 3.325837 2.210031 1.095639 12 H 2.140704 3.384912 3.809827 3.538678 2.215518 13 H 2.988506 3.484998 3.277263 2.183044 1.098855 14 H 3.483939 2.987634 2.123364 1.098852 2.183049 15 C 4.689493 4.689222 3.842500 3.413100 3.413024 16 C 2.864089 3.186355 3.016117 3.199845 2.842097 17 C 3.186704 2.863503 2.304513 2.841644 3.199747 18 H 4.898731 4.898645 3.921359 3.085347 3.085045 19 H 2.886511 3.483019 3.703135 4.058365 3.501491 20 H 3.484045 2.886621 2.518687 3.501488 4.058727 21 H 5.696800 5.696468 4.854231 4.483529 4.483494 22 O 4.347142 3.957634 2.995305 3.044675 3.584620 23 O 3.958030 4.346880 3.903671 3.584992 3.045138 6 7 8 9 10 6 C 0.000000 7 H 2.150858 0.000000 8 H 3.378619 2.488528 0.000000 9 H 3.809854 4.272211 2.468395 0.000000 10 H 3.326392 4.925950 4.287314 2.489752 0.000000 11 H 2.147986 4.287149 4.925592 4.212698 2.363995 12 H 1.089017 2.468341 4.272205 4.885990 4.213334 13 H 2.123473 3.844312 4.523646 4.219543 2.907391 14 H 3.276558 4.522448 3.843475 2.577841 1.748390 15 C 3.843329 5.529081 5.528599 4.261359 2.810516 16 C 2.306005 3.477528 3.942212 3.753154 3.328594 17 C 3.017116 3.942901 3.476696 2.702856 2.792357 18 H 3.921727 5.835200 5.835020 4.361443 2.341867 19 H 2.519500 3.158729 4.086146 4.474385 4.337923 20 H 3.704569 4.087541 3.158476 2.611241 3.525410 21 H 4.855173 6.472662 6.472060 5.165035 3.790258 22 O 3.904445 5.210920 4.629457 3.147636 2.473018 23 O 2.996481 4.630011 5.210343 4.596856 3.398392 11 12 13 14 15 11 H 0.000000 12 H 2.489827 0.000000 13 H 1.748345 2.577739 0.000000 14 H 2.908057 4.218925 2.283454 0.000000 15 C 2.809782 4.262535 4.409691 4.410149 0.000000 16 C 2.792013 2.704794 3.890316 4.277949 2.263910 17 C 3.327808 3.754491 4.277966 3.889676 2.263965 18 H 2.340992 4.361937 3.926724 3.927650 1.097775 19 H 3.524834 2.612824 4.439622 5.086914 3.209281 20 H 4.337430 4.476065 5.087565 4.439279 3.209060 21 H 3.789634 5.166438 5.453390 5.453853 1.098562 22 O 3.397353 4.597962 4.638542 4.033897 1.424518 23 O 2.472830 3.149304 4.034226 4.639137 1.424558 16 17 18 19 20 16 C 0.000000 17 C 1.387746 0.000000 18 H 2.956897 2.956965 0.000000 19 H 1.076960 2.216000 3.948119 0.000000 20 H 2.215879 1.076970 3.948141 2.702609 0.000000 21 H 3.053184 3.053250 1.801093 3.835995 3.835578 22 O 2.264153 1.392434 2.072189 3.247138 2.082043 23 O 1.392361 2.264192 2.072189 2.082126 3.246881 21 22 23 21 H 0.000000 22 O 2.072482 0.000000 23 O 2.072489 2.297038 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.103798 -0.703015 -0.716769 2 6 0 2.103268 0.704046 -0.716485 3 6 0 1.182994 1.363943 0.082775 4 6 0 0.771359 0.778636 1.417728 5 6 0 0.771435 -0.779622 1.417247 6 6 0 1.184181 -1.364045 0.082272 7 1 0 2.648500 -1.243388 -1.488524 8 1 0 2.647453 1.245140 -1.488096 9 1 0 1.071373 2.442932 -0.013567 10 1 0 -0.203875 1.181335 1.712985 11 1 0 -0.204011 -1.182659 1.711340 12 1 0 1.073303 -2.443057 -0.014668 13 1 0 1.481780 -1.142414 2.173074 14 1 0 1.482412 1.141040 2.173071 15 6 0 -2.394376 -0.000501 0.407622 16 6 0 -0.747862 -0.693386 -0.983131 17 6 0 -0.747861 0.694360 -0.982232 18 1 0 -2.212911 -0.001258 1.490295 19 1 0 -0.493250 -1.350391 -1.797600 20 1 0 -0.494126 1.352218 -1.796299 21 1 0 -3.473967 -0.000424 0.204343 22 8 0 -1.792814 1.148420 -0.181747 23 8 0 -1.792722 -1.148617 -0.183317 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9097469 1.0247129 0.9593138 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 652.1059859905 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.01D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 2\pth115-ex2-endo-ts-b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.000292 -0.005262 0.000100 Ang= 0.60 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.488547425 A.U. after 13 cycles NFock= 13 Conv=0.61D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001308290 0.000251216 0.000007138 2 6 0.001326698 -0.000253608 -0.000013403 3 6 -0.000997526 0.000073811 -0.000507136 4 6 0.000470542 -0.000040262 0.000453566 5 6 0.000469507 0.000034256 0.000442515 6 6 -0.000982938 -0.000050740 -0.000514324 7 1 0.000001314 0.000008998 -0.000053908 8 1 0.000003359 -0.000008830 -0.000051872 9 1 0.000303659 0.000083344 0.000334788 10 1 0.000230745 0.000223376 -0.000418320 11 1 0.000227735 -0.000221384 -0.000412064 12 1 0.000293253 -0.000081042 0.000326160 13 1 -0.000003610 0.000011489 0.000041060 14 1 -0.000007629 -0.000013545 0.000043523 15 6 -0.000131473 -0.000002314 -0.000638575 16 6 0.000531114 -0.001383593 0.001103042 17 6 0.000534540 0.001368342 0.001105733 18 1 -0.000250904 0.000000723 0.000348898 19 1 -0.000297544 0.000357098 -0.000549021 20 1 -0.000285529 -0.000356104 -0.000554941 21 1 -0.000049564 -0.000001445 0.000214852 22 8 -0.001350855 -0.000040651 -0.000356874 23 8 -0.001343182 0.000040865 -0.000350838 ------------------------------------------------------------------- Cartesian Forces: Max 0.001383593 RMS 0.000542057 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001020174 RMS 0.000248490 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 0.00368 Eigenvalues --- 0.00735 0.01368 0.01421 0.01492 0.01528 Eigenvalues --- 0.01782 0.01977 0.02288 0.02352 0.02508 Eigenvalues --- 0.02903 0.03108 0.03311 0.03319 0.03726 Eigenvalues --- 0.04128 0.04286 0.04727 0.05036 0.05276 Eigenvalues --- 0.05293 0.05448 0.05472 0.06221 0.06462 Eigenvalues --- 0.08230 0.08346 0.08869 0.09353 0.11190 Eigenvalues --- 0.11770 0.12154 0.12715 0.15485 0.16226 Eigenvalues --- 0.16912 0.18892 0.23045 0.23907 0.25522 Eigenvalues --- 0.26045 0.27577 0.28250 0.29814 0.30384 Eigenvalues --- 0.30982 0.32069 0.33290 0.33978 0.35160 Eigenvalues --- 0.35189 0.36040 0.36145 0.38798 0.38925 Eigenvalues --- 0.40703 0.40979 0.43201 Eigenvectors required to have negative eigenvalues: R8 R16 D89 D91 D95 1 -0.55834 -0.55781 -0.18009 0.17993 0.14550 D98 R23 D87 D85 D5 1 -0.14545 0.13253 -0.11224 0.11191 -0.10534 RFO step: Lambda0=3.087105219D-06 Lambda=-2.23068731D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00860324 RMS(Int)= 0.00007847 Iteration 2 RMS(Cart)= 0.00007052 RMS(Int)= 0.00004459 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004459 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65896 -0.00008 0.00000 0.00189 0.00188 2.66084 R2 2.61925 0.00100 0.00000 0.00054 0.00054 2.61978 R3 2.05651 0.00003 0.00000 0.00009 0.00009 2.05661 R4 2.61929 0.00102 0.00000 0.00039 0.00039 2.61968 R5 2.05651 0.00003 0.00000 0.00011 0.00011 2.05662 R6 2.86225 0.00009 0.00000 0.00067 0.00064 2.86289 R7 2.05794 0.00002 0.00000 0.00010 0.00010 2.05804 R8 4.35490 0.00065 0.00000 0.02539 0.02542 4.38032 R9 2.94468 -0.00003 0.00000 0.00035 0.00032 2.94500 R10 2.07046 0.00016 0.00000 -0.00018 -0.00023 2.07022 R11 2.07653 0.00002 0.00000 0.00013 0.00013 2.07666 R12 2.86221 0.00008 0.00000 0.00080 0.00077 2.86298 R13 2.07046 0.00016 0.00000 -0.00021 -0.00026 2.07020 R14 2.07654 0.00002 0.00000 0.00011 0.00011 2.07665 R15 2.05794 0.00002 0.00000 0.00011 0.00011 2.05805 R16 4.35772 0.00064 0.00000 0.02139 0.02142 4.37914 R17 4.42549 0.00052 0.00000 -0.00235 -0.00236 4.42313 R18 4.42383 0.00051 0.00000 -0.00073 -0.00075 4.42308 R19 2.07450 0.00027 0.00000 0.00177 0.00180 2.07630 R20 2.07598 0.00000 0.00000 -0.00089 -0.00089 2.07509 R21 2.69195 -0.00013 0.00000 0.00087 0.00083 2.69278 R22 2.69202 -0.00013 0.00000 0.00073 0.00070 2.69272 R23 2.62246 0.00089 0.00000 0.00197 0.00205 2.62451 R24 2.03516 0.00012 0.00000 0.00061 0.00061 2.03577 R25 2.63118 0.00052 0.00000 0.00120 0.00126 2.63245 R26 2.03518 0.00012 0.00000 0.00054 0.00054 2.03572 R27 2.63132 0.00053 0.00000 0.00087 0.00093 2.63225 A1 2.06752 -0.00010 0.00000 0.00015 0.00015 2.06768 A2 2.09080 0.00000 0.00000 -0.00063 -0.00062 2.09017 A3 2.09914 0.00007 0.00000 0.00015 0.00015 2.09929 A4 2.06742 -0.00011 0.00000 0.00039 0.00038 2.06780 A5 2.09080 0.00001 0.00000 -0.00065 -0.00065 2.09015 A6 2.09919 0.00008 0.00000 0.00004 0.00004 2.09923 A7 2.09982 -0.00011 0.00000 -0.00040 -0.00041 2.09942 A8 2.08145 -0.00005 0.00000 -0.00062 -0.00065 2.08080 A9 1.72286 0.00058 0.00000 0.00394 0.00396 1.72681 A10 2.01861 0.00000 0.00000 -0.00176 -0.00175 2.01685 A11 1.63818 -0.00025 0.00000 -0.00410 -0.00412 1.63406 A12 1.73262 0.00002 0.00000 0.00651 0.00650 1.73912 A13 1.96725 0.00007 0.00000 0.00048 0.00049 1.96774 A14 1.91494 0.00000 0.00000 -0.00502 -0.00505 1.90989 A15 1.87815 -0.00003 0.00000 0.00172 0.00174 1.87989 A16 1.94730 -0.00006 0.00000 0.00256 0.00257 1.94987 A17 1.90708 0.00000 0.00000 0.00004 0.00003 1.90711 A18 1.84369 0.00003 0.00000 0.00022 0.00023 1.84392 A19 1.96724 0.00007 0.00000 0.00052 0.00053 1.96777 A20 1.94736 -0.00006 0.00000 0.00250 0.00250 1.94986 A21 1.90707 0.00000 0.00000 0.00006 0.00004 1.90712 A22 1.91480 0.00000 0.00000 -0.00491 -0.00494 1.90986 A23 1.87832 -0.00003 0.00000 0.00149 0.00151 1.87983 A24 1.84362 0.00003 0.00000 0.00035 0.00036 1.84398 A25 2.10006 -0.00011 0.00000 -0.00080 -0.00081 2.09925 A26 2.08148 -0.00005 0.00000 -0.00071 -0.00075 2.08073 A27 1.72221 0.00058 0.00000 0.00483 0.00485 1.72706 A28 2.01864 0.00000 0.00000 -0.00191 -0.00190 2.01674 A29 1.63753 -0.00025 0.00000 -0.00321 -0.00323 1.63430 A30 1.73324 0.00001 0.00000 0.00619 0.00619 1.73943 A31 2.15600 0.00021 0.00000 -0.00127 -0.00130 2.15471 A32 2.15677 0.00021 0.00000 -0.00207 -0.00210 2.15468 A33 1.92297 0.00018 0.00000 -0.00301 -0.00308 1.91990 A34 1.91643 -0.00023 0.00000 0.00255 0.00267 1.91909 A35 1.91638 -0.00022 0.00000 0.00265 0.00277 1.91914 A36 1.91600 -0.00005 0.00000 -0.00027 -0.00024 1.91576 A37 1.91596 -0.00005 0.00000 -0.00018 -0.00014 1.91581 A38 1.87554 0.00038 0.00000 -0.00168 -0.00192 1.87362 A39 1.86558 -0.00011 0.00000 -0.00109 -0.00110 1.86448 A40 1.54470 0.00016 0.00000 0.00063 0.00059 1.54529 A41 1.84237 0.00054 0.00000 0.01958 0.01962 1.86198 A42 2.22754 -0.00024 0.00000 -0.00821 -0.00821 2.21933 A43 1.90348 -0.00017 0.00000 -0.00097 -0.00109 1.90239 A44 1.99586 0.00010 0.00000 -0.00102 -0.00110 1.99476 A45 1.86591 -0.00010 0.00000 -0.00178 -0.00179 1.86412 A46 1.54524 0.00015 0.00000 -0.00058 -0.00063 1.54461 A47 1.84247 0.00054 0.00000 0.01935 0.01939 1.86187 A48 2.22730 -0.00024 0.00000 -0.00766 -0.00765 2.21965 A49 1.90336 -0.00017 0.00000 -0.00065 -0.00076 1.90260 A50 1.99562 0.00010 0.00000 -0.00061 -0.00066 1.99496 A51 1.05834 -0.00018 0.00000 0.00301 0.00300 1.06135 A52 1.80827 0.00013 0.00000 0.01454 0.01450 1.82277 A53 1.80835 0.00013 0.00000 0.01455 0.01451 1.82286 A54 1.86685 -0.00004 0.00000 -0.00120 -0.00143 1.86543 A55 1.86682 -0.00004 0.00000 -0.00113 -0.00135 1.86547 D1 -0.00012 0.00000 0.00000 0.00040 0.00040 0.00028 D2 -2.90046 0.00009 0.00000 0.00139 0.00139 -2.89906 D3 2.90048 -0.00009 0.00000 -0.00107 -0.00107 2.89941 D4 0.00014 0.00000 0.00000 -0.00007 -0.00007 0.00007 D5 -0.59899 -0.00025 0.00000 -0.00008 -0.00007 -0.59907 D6 2.98731 0.00015 0.00000 0.00907 0.00907 2.99638 D7 1.13999 -0.00021 0.00000 -0.00109 -0.00110 1.13889 D8 2.78478 -0.00015 0.00000 0.00150 0.00151 2.78629 D9 0.08790 0.00025 0.00000 0.01065 0.01065 0.09855 D10 -1.75942 -0.00012 0.00000 0.00049 0.00048 -1.75894 D11 0.59958 0.00025 0.00000 -0.00103 -0.00104 0.59854 D12 -2.98749 -0.00015 0.00000 -0.00852 -0.00851 -2.99601 D13 -1.14052 0.00022 0.00000 0.00150 0.00150 -1.13901 D14 -2.78447 0.00015 0.00000 -0.00213 -0.00214 -2.78660 D15 -0.08835 -0.00025 0.00000 -0.00962 -0.00961 -0.09796 D16 1.75863 0.00012 0.00000 0.00040 0.00040 1.75903 D17 -0.56825 -0.00028 0.00000 0.00134 0.00135 -0.56690 D18 -2.74975 -0.00025 0.00000 0.00146 0.00147 -2.74828 D19 1.53563 -0.00027 0.00000 0.00285 0.00285 1.53849 D20 3.00353 0.00011 0.00000 0.00831 0.00831 3.01183 D21 0.82202 0.00014 0.00000 0.00843 0.00843 0.83046 D22 -1.17578 0.00013 0.00000 0.00981 0.00981 -1.16596 D23 1.21956 0.00021 0.00000 0.00338 0.00339 1.22295 D24 -0.96195 0.00025 0.00000 0.00350 0.00352 -0.95843 D25 -2.95975 0.00023 0.00000 0.00488 0.00489 -2.95485 D26 0.98796 -0.00011 0.00000 -0.00167 -0.00167 0.98629 D27 -1.26486 0.00010 0.00000 0.00710 0.00710 -1.25777 D28 3.01312 -0.00010 0.00000 0.00595 0.00593 3.01905 D29 -1.13213 -0.00004 0.00000 -0.00103 -0.00102 -1.13315 D30 2.89823 0.00018 0.00000 0.00773 0.00775 2.90598 D31 0.89303 -0.00003 0.00000 0.00659 0.00658 0.89961 D32 3.11266 0.00001 0.00000 0.00064 0.00066 3.11333 D33 0.85984 0.00023 0.00000 0.00941 0.00943 0.86927 D34 -1.14536 0.00002 0.00000 0.00826 0.00826 -1.13710 D35 0.00079 0.00000 0.00000 -0.00106 -0.00106 -0.00026 D36 -2.16282 0.00000 0.00000 0.00313 0.00316 -2.15966 D37 2.08821 0.00000 0.00000 0.00120 0.00121 2.08942 D38 2.16454 0.00000 0.00000 -0.00536 -0.00539 2.15916 D39 0.00093 0.00000 0.00000 -0.00117 -0.00117 -0.00024 D40 -2.03123 0.00000 0.00000 -0.00310 -0.00311 -2.03434 D41 -2.08643 0.00000 0.00000 -0.00356 -0.00358 -2.09000 D42 2.03315 0.00000 0.00000 0.00062 0.00064 2.03378 D43 0.00099 0.00000 0.00000 -0.00131 -0.00131 -0.00032 D44 1.77368 0.00016 0.00000 0.00588 0.00585 1.77952 D45 -0.41929 0.00011 0.00000 0.00713 0.00711 -0.41218 D46 -2.48974 0.00013 0.00000 0.00558 0.00556 -2.48418 D47 0.56692 0.00029 0.00000 0.00053 0.00053 0.56745 D48 -3.00412 -0.00011 0.00000 -0.00802 -0.00802 -3.01214 D49 -1.21978 -0.00022 0.00000 -0.00302 -0.00303 -1.22281 D50 2.74839 0.00025 0.00000 0.00043 0.00042 2.74882 D51 -0.82265 -0.00014 0.00000 -0.00812 -0.00813 -0.83078 D52 0.96170 -0.00025 0.00000 -0.00312 -0.00314 0.95856 D53 -1.53706 0.00027 0.00000 -0.00087 -0.00087 -1.53793 D54 1.17509 -0.00012 0.00000 -0.00942 -0.00942 1.16566 D55 2.95943 -0.00024 0.00000 -0.00442 -0.00443 2.95500 D56 0.41818 -0.00011 0.00000 -0.00564 -0.00562 0.41256 D57 -1.77472 -0.00016 0.00000 -0.00447 -0.00443 -1.77915 D58 2.48861 -0.00013 0.00000 -0.00403 -0.00400 2.48461 D59 -0.98829 0.00012 0.00000 0.00191 0.00191 -0.98638 D60 1.26452 -0.00010 0.00000 -0.00685 -0.00686 1.25767 D61 -3.01338 0.00010 0.00000 -0.00577 -0.00575 -3.01913 D62 1.13179 0.00004 0.00000 0.00121 0.00120 1.13299 D63 -2.89858 -0.00017 0.00000 -0.00755 -0.00757 -2.90615 D64 -0.89330 0.00003 0.00000 -0.00647 -0.00646 -0.89976 D65 -3.11301 -0.00001 0.00000 -0.00047 -0.00049 -3.11350 D66 -0.86020 -0.00022 0.00000 -0.00923 -0.00926 -0.86946 D67 1.14508 -0.00002 0.00000 -0.00815 -0.00815 1.13693 D68 0.45363 -0.00014 0.00000 -0.00737 -0.00734 0.44629 D69 -1.25928 -0.00019 0.00000 -0.01696 -0.01698 -1.27626 D70 -0.45317 0.00014 0.00000 0.00674 0.00671 -0.44647 D71 1.25960 0.00019 0.00000 0.01632 0.01634 1.27594 D72 -2.59524 -0.00007 0.00000 0.00358 0.00365 -2.59159 D73 2.59565 0.00007 0.00000 -0.00383 -0.00390 2.59174 D74 -0.48285 -0.00017 0.00000 0.00296 0.00310 -0.47975 D75 -1.57515 -0.00002 0.00000 -0.00446 -0.00446 -1.57960 D76 1.57563 0.00002 0.00000 0.00402 0.00402 1.57965 D77 0.48334 0.00017 0.00000 -0.00339 -0.00353 0.47980 D78 1.96285 -0.00043 0.00000 -0.03515 -0.03511 1.92775 D79 -2.20374 -0.00038 0.00000 -0.03743 -0.03737 -2.24112 D80 -0.12082 -0.00025 0.00000 -0.03878 -0.03880 -0.15963 D81 -1.96288 0.00043 0.00000 0.03537 0.03533 -1.92755 D82 2.20377 0.00038 0.00000 0.03753 0.03747 2.24124 D83 0.12082 0.00025 0.00000 0.03894 0.03897 0.15979 D84 0.00024 0.00000 0.00000 -0.00020 -0.00020 0.00004 D85 1.77292 0.00001 0.00000 -0.00608 -0.00609 1.76683 D86 -1.98396 -0.00049 0.00000 -0.02148 -0.02150 -2.00545 D87 -1.77154 -0.00001 0.00000 0.00372 0.00373 -1.76781 D88 0.00114 0.00000 0.00000 -0.00216 -0.00216 -0.00102 D89 2.52745 -0.00050 0.00000 -0.01757 -0.01757 2.50988 D90 1.98421 0.00049 0.00000 0.02155 0.02156 2.00576 D91 -2.52630 0.00050 0.00000 0.01566 0.01566 -2.51064 D92 0.00001 0.00000 0.00000 0.00026 0.00026 0.00026 D93 1.92355 -0.00006 0.00000 -0.01628 -0.01622 1.90732 D94 -0.07551 -0.00013 0.00000 -0.02449 -0.02450 -0.10001 D95 -2.69239 0.00041 0.00000 -0.00646 -0.00642 -2.69881 D96 -1.92394 0.00006 0.00000 0.01662 0.01657 -1.90737 D97 0.07551 0.00014 0.00000 0.02407 0.02408 0.09959 D98 2.69140 -0.00041 0.00000 0.00817 0.00813 2.69953 Item Value Threshold Converged? Maximum Force 0.001020 0.000450 NO RMS Force 0.000248 0.000300 YES Maximum Displacement 0.043597 0.001800 NO RMS Displacement 0.008590 0.001200 NO Predicted change in Energy=-1.118906D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.365941 -0.201868 0.046079 2 6 0 -2.366698 1.206187 0.047648 3 6 0 -3.309098 1.865788 0.821318 4 6 0 -3.758849 1.278361 2.143366 5 6 0 -3.757998 -0.280065 2.141608 6 6 0 -3.307948 -0.864077 0.818096 7 1 0 -1.800283 -0.740888 -0.711487 8 1 0 -1.801663 1.747486 -0.708765 9 1 0 -3.411792 2.945976 0.727943 10 1 0 -4.742437 1.682935 2.406102 11 1 0 -4.741070 -0.686293 2.403667 12 1 0 -3.409262 -1.944211 0.722570 13 1 0 -3.070524 -0.643224 2.918209 14 1 0 -3.072010 1.640512 2.921009 15 6 0 -6.912073 0.498538 1.043053 16 6 0 -5.224869 -0.193424 -0.298013 17 6 0 -5.225847 1.195407 -0.296545 18 1 0 -6.741431 0.497430 2.128451 19 1 0 -4.945721 -0.843071 -1.110771 20 1 0 -4.946862 1.847416 -1.107430 21 1 0 -7.989741 0.498215 0.832262 22 8 0 -6.306737 1.647591 0.456749 23 8 0 -6.305476 -0.648478 0.454148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408056 0.000000 3 C 2.401196 1.386274 0.000000 4 C 2.920597 2.517007 1.514977 0.000000 5 C 2.516979 2.920501 2.559172 1.558427 0.000000 6 C 1.386329 2.401153 2.729867 2.559237 1.515025 7 H 1.088310 2.165229 3.379464 4.007934 3.490725 8 H 2.165221 1.088316 2.151165 3.490746 4.007847 9 H 3.386393 2.140534 1.089069 2.214681 3.539159 10 H 3.843166 3.381379 2.144629 1.095516 2.211887 11 H 3.381439 3.843169 3.326784 2.211873 1.095503 12 H 2.140542 3.386365 3.812595 3.539187 2.214649 13 H 2.990044 3.486518 3.278568 2.183269 1.098915 14 H 3.486850 2.990369 2.125009 1.098923 2.183268 15 C 4.706574 4.706594 3.860047 3.429523 3.429465 16 C 2.879572 3.201176 3.027116 3.205572 2.847976 17 C 3.201379 2.879812 2.317964 2.848180 3.205650 18 H 4.895937 4.895954 3.919427 3.083159 3.083106 19 H 2.899087 3.491812 3.708021 4.061840 3.507939 20 H 3.491604 2.898728 2.530351 3.507545 4.061505 21 H 5.721479 5.721490 4.876351 4.497562 4.497528 22 O 4.372530 3.985737 3.027599 3.077781 3.612572 23 O 3.985714 4.372528 3.928693 3.612683 3.077807 6 7 8 9 10 6 C 0.000000 7 H 2.151245 0.000000 8 H 3.379418 2.488376 0.000000 9 H 3.812534 4.273393 2.468405 0.000000 10 H 3.326679 4.924485 4.284241 2.486385 0.000000 11 H 2.144640 4.284320 4.924493 4.215259 2.369230 12 H 1.089073 2.468465 4.273374 4.890191 4.215190 13 H 2.124999 3.846784 4.525533 4.218541 2.910079 14 H 3.278853 4.525857 3.847140 2.574729 1.748501 15 C 3.859668 5.544816 5.544820 4.282664 2.822768 16 C 2.317339 3.492630 3.956537 3.767713 3.326515 17 C 3.026918 3.956754 3.492814 2.721188 2.788490 18 H 3.919124 5.832120 5.832131 4.363863 2.340618 19 H 2.530469 3.172326 4.093617 4.482263 4.334793 20 H 3.707544 4.093537 3.171939 2.632844 3.523316 21 H 4.875985 6.498302 6.498289 5.192305 3.798094 22 O 3.928331 5.232373 4.654470 3.184345 2.499653 23 O 3.027229 4.654461 5.232337 4.622605 3.418875 11 12 13 14 15 11 H 0.000000 12 H 2.486394 0.000000 13 H 1.748524 2.574518 0.000000 14 H 2.909884 4.218662 2.283737 0.000000 15 C 2.822826 4.282454 4.424627 4.424580 0.000000 16 C 2.788557 2.720895 3.897128 4.284883 2.263609 17 C 3.326702 3.767728 4.284930 3.897408 2.263517 18 H 2.340595 4.363652 3.924330 3.924212 1.098730 19 H 3.523881 2.633316 4.448481 5.092566 3.210204 20 H 4.334724 4.482136 5.092122 4.448169 3.210312 21 H 3.798189 5.192135 5.463768 5.463679 1.098091 22 O 3.418891 4.622452 4.666872 4.066459 1.424959 23 O 2.499884 3.184184 4.066515 4.666925 1.424926 16 17 18 19 20 16 C 0.000000 17 C 1.388832 0.000000 18 H 2.943631 2.943599 0.000000 19 H 1.077284 2.212877 3.938791 0.000000 20 H 2.213023 1.077257 3.938765 2.690489 0.000000 21 H 3.066008 3.065843 1.799551 3.852335 3.852514 22 O 2.264827 1.392927 2.075191 3.242357 2.082269 23 O 1.393030 2.264741 2.075199 2.082251 3.242506 21 22 23 21 H 0.000000 22 O 2.072337 0.000000 23 O 2.072348 2.296071 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.110506 -0.704296 -0.723556 2 6 0 2.110569 0.703760 -0.723868 3 6 0 1.194275 1.364949 0.079245 4 6 0 0.787580 0.779553 1.416058 5 6 0 0.787523 -0.778874 1.416383 6 6 0 1.193830 -1.364918 0.079683 7 1 0 2.650849 -1.244661 -1.498444 8 1 0 2.650917 1.243716 -1.499048 9 1 0 1.089179 2.445072 -0.012192 10 1 0 -0.186689 1.185057 1.710199 11 1 0 -0.186696 -1.184172 1.710928 12 1 0 1.088863 -2.445119 -0.011024 13 1 0 1.499774 -1.141401 2.170630 14 1 0 1.499626 1.142337 2.170386 15 6 0 -2.400291 0.000121 0.420273 16 6 0 -0.758122 -0.694626 -0.974192 17 6 0 -0.758294 0.694206 -0.974574 18 1 0 -2.194325 0.000361 1.499525 19 1 0 -0.505997 -1.345522 -1.794746 20 1 0 -0.505560 1.344967 -1.795012 21 1 0 -3.484264 0.000152 0.244757 22 8 0 -1.813782 1.148033 -0.187026 23 8 0 -1.813860 -1.148038 -0.186558 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9093314 1.0139168 0.9497176 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 650.6335209602 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 2\pth115-ex2-endo-ts-b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000316 -0.002094 0.000084 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) = -500.488665645 A.U. after 11 cycles NFock= 11 Conv=0.66D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000056155 -0.000063823 0.000010511 2 6 -0.000023880 0.000061884 0.000005305 3 6 0.000335232 -0.000038779 -0.000034191 4 6 -0.000001250 -0.000016664 0.000023789 5 6 -0.000001953 0.000013346 0.000008017 6 6 0.000371314 0.000052148 -0.000020057 7 1 0.000014215 -0.000007649 0.000022985 8 1 0.000016464 0.000006618 0.000025502 9 1 -0.000026479 -0.000004693 0.000017393 10 1 -0.000008081 -0.000090650 0.000072980 11 1 -0.000013436 0.000089165 0.000079319 12 1 -0.000041970 0.000007334 0.000006064 13 1 0.000023371 0.000002586 -0.000047677 14 1 0.000023980 -0.000003489 -0.000049148 15 6 -0.000091153 -0.000001509 -0.000601585 16 6 -0.000311901 0.000241904 0.000041587 17 6 -0.000254146 -0.000241507 0.000059150 18 1 0.000195984 0.000000959 -0.000113079 19 1 0.000060930 -0.000006676 0.000053342 20 1 0.000042334 0.000005030 0.000037818 21 1 0.000071043 -0.000002200 -0.000028639 22 8 -0.000167224 -0.000158066 0.000212974 23 8 -0.000157237 0.000154731 0.000217642 ------------------------------------------------------------------- Cartesian Forces: Max 0.000601585 RMS 0.000133124 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000323234 RMS 0.000061842 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 --- -0.04200 0.00052 0.00119 0.00208 0.00368 Eigenvalues --- 0.00707 0.01368 0.01400 0.01491 0.01501 Eigenvalues --- 0.01822 0.01977 0.02288 0.02363 0.02508 Eigenvalues --- 0.02904 0.03107 0.03306 0.03318 0.03726 Eigenvalues --- 0.04103 0.04285 0.04725 0.05029 0.05274 Eigenvalues --- 0.05285 0.05446 0.05486 0.06209 0.06461 Eigenvalues --- 0.08224 0.08324 0.08866 0.09321 0.11184 Eigenvalues --- 0.11769 0.12149 0.12712 0.15478 0.16218 Eigenvalues --- 0.16904 0.18879 0.22986 0.23904 0.25515 Eigenvalues --- 0.26026 0.27571 0.28223 0.29810 0.30384 Eigenvalues --- 0.30981 0.32065 0.33283 0.33972 0.35160 Eigenvalues --- 0.35189 0.36040 0.36145 0.38798 0.38925 Eigenvalues --- 0.40701 0.40971 0.43201 Eigenvectors required to have negative eigenvalues: R8 R16 D91 D89 D98 1 -0.56419 -0.56234 0.17328 -0.17293 -0.14726 D95 R23 D85 D87 D11 1 0.14690 0.13288 0.11402 -0.11372 0.10529 RFO step: Lambda0=2.376461418D-06 Lambda=-7.87519519D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00186309 RMS(Int)= 0.00000320 Iteration 2 RMS(Cart)= 0.00000270 RMS(Int)= 0.00000175 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000175 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66084 0.00001 0.00000 -0.00050 -0.00050 2.66034 R2 2.61978 -0.00007 0.00000 0.00025 0.00025 2.62003 R3 2.05661 0.00000 0.00000 0.00000 0.00000 2.05660 R4 2.61968 -0.00005 0.00000 0.00060 0.00060 2.62028 R5 2.05662 -0.00001 0.00000 -0.00004 -0.00004 2.05658 R6 2.86289 -0.00003 0.00000 0.00040 0.00040 2.86329 R7 2.05804 0.00000 0.00000 0.00002 0.00002 2.05806 R8 4.38032 0.00024 0.00000 -0.00506 -0.00506 4.37525 R9 2.94500 -0.00014 0.00000 -0.00043 -0.00044 2.94457 R10 2.07022 0.00002 0.00000 0.00000 -0.00001 2.07022 R11 2.07666 -0.00002 0.00000 -0.00010 -0.00010 2.07656 R12 2.86298 -0.00004 0.00000 0.00014 0.00014 2.86312 R13 2.07020 0.00002 0.00000 0.00006 0.00006 2.07026 R14 2.07665 -0.00002 0.00000 -0.00005 -0.00005 2.07660 R15 2.05805 0.00000 0.00000 0.00000 0.00000 2.05805 R16 4.37914 0.00023 0.00000 0.00027 0.00027 4.37941 R17 4.42313 0.00003 0.00000 0.01138 0.01139 4.43451 R18 4.42308 0.00002 0.00000 0.01162 0.01162 4.43470 R19 2.07630 0.00007 0.00000 -0.00015 -0.00015 2.07615 R20 2.07509 -0.00006 0.00000 -0.00017 -0.00017 2.07492 R21 2.69278 -0.00032 0.00000 -0.00121 -0.00121 2.69157 R22 2.69272 -0.00032 0.00000 -0.00102 -0.00102 2.69170 R23 2.62451 -0.00015 0.00000 0.00068 0.00068 2.62519 R24 2.03577 -0.00002 0.00000 -0.00005 -0.00005 2.03572 R25 2.63245 -0.00001 0.00000 -0.00047 -0.00047 2.63197 R26 2.03572 -0.00001 0.00000 0.00010 0.00010 2.03582 R27 2.63225 -0.00001 0.00000 0.00014 0.00014 2.63239 A1 2.06768 -0.00002 0.00000 -0.00001 -0.00001 2.06767 A2 2.09017 0.00001 0.00000 0.00026 0.00026 2.09043 A3 2.09929 0.00000 0.00000 -0.00001 -0.00001 2.09928 A4 2.06780 -0.00003 0.00000 -0.00043 -0.00043 2.06737 A5 2.09015 0.00002 0.00000 0.00033 0.00033 2.09048 A6 2.09923 0.00001 0.00000 0.00017 0.00017 2.09941 A7 2.09942 0.00002 0.00000 -0.00060 -0.00060 2.09882 A8 2.08080 -0.00001 0.00000 -0.00016 -0.00016 2.08064 A9 1.72681 0.00007 0.00000 0.00099 0.00100 1.72781 A10 2.01685 -0.00001 0.00000 -0.00056 -0.00056 2.01630 A11 1.63406 -0.00007 0.00000 0.00138 0.00138 1.63544 A12 1.73912 -0.00001 0.00000 0.00061 0.00061 1.73973 A13 1.96774 0.00000 0.00000 -0.00013 -0.00013 1.96761 A14 1.90989 0.00000 0.00000 0.00057 0.00058 1.91047 A15 1.87989 -0.00001 0.00000 -0.00030 -0.00030 1.87959 A16 1.94987 -0.00001 0.00000 -0.00083 -0.00084 1.94903 A17 1.90711 -0.00001 0.00000 0.00029 0.00029 1.90740 A18 1.84392 0.00003 0.00000 0.00045 0.00045 1.84437 A19 1.96777 0.00000 0.00000 -0.00020 -0.00020 1.96756 A20 1.94986 -0.00001 0.00000 -0.00080 -0.00081 1.94906 A21 1.90712 -0.00001 0.00000 0.00025 0.00025 1.90737 A22 1.90986 0.00000 0.00000 0.00061 0.00062 1.91048 A23 1.87983 -0.00001 0.00000 -0.00010 -0.00010 1.87973 A24 1.84398 0.00003 0.00000 0.00030 0.00030 1.84427 A25 2.09925 0.00002 0.00000 -0.00003 -0.00003 2.09922 A26 2.08073 -0.00001 0.00000 0.00006 0.00006 2.08079 A27 1.72706 0.00007 0.00000 -0.00008 -0.00008 1.72699 A28 2.01674 -0.00001 0.00000 -0.00026 -0.00026 2.01648 A29 1.63430 -0.00006 0.00000 0.00025 0.00025 1.63455 A30 1.73943 -0.00002 0.00000 0.00035 0.00035 1.73978 A31 2.15471 0.00002 0.00000 0.00100 0.00099 2.15570 A32 2.15468 0.00002 0.00000 0.00115 0.00115 2.15582 A33 1.91990 0.00011 0.00000 0.00079 0.00079 1.92069 A34 1.91909 -0.00013 0.00000 -0.00103 -0.00103 1.91806 A35 1.91914 -0.00013 0.00000 -0.00121 -0.00121 1.91793 A36 1.91576 -0.00001 0.00000 0.00046 0.00046 1.91622 A37 1.91581 -0.00001 0.00000 0.00030 0.00030 1.91612 A38 1.87362 0.00017 0.00000 0.00069 0.00068 1.87430 A39 1.86448 -0.00002 0.00000 -0.00068 -0.00068 1.86380 A40 1.54529 -0.00008 0.00000 -0.00127 -0.00127 1.54402 A41 1.86198 0.00011 0.00000 0.00277 0.00277 1.86475 A42 2.21933 0.00003 0.00000 -0.00052 -0.00052 2.21881 A43 1.90239 -0.00001 0.00000 0.00006 0.00006 1.90245 A44 1.99476 -0.00001 0.00000 0.00017 0.00017 1.99493 A45 1.86412 -0.00001 0.00000 0.00058 0.00058 1.86471 A46 1.54461 -0.00007 0.00000 0.00069 0.00069 1.54530 A47 1.86187 0.00011 0.00000 0.00308 0.00308 1.86495 A48 2.21965 0.00003 0.00000 -0.00150 -0.00150 2.21815 A49 1.90260 -0.00002 0.00000 -0.00057 -0.00057 1.90202 A50 1.99496 -0.00001 0.00000 -0.00044 -0.00044 1.99451 A51 1.06135 -0.00005 0.00000 -0.00398 -0.00398 1.05737 A52 1.82277 0.00011 0.00000 0.00114 0.00114 1.82391 A53 1.82286 0.00011 0.00000 0.00088 0.00087 1.82373 A54 1.86543 -0.00006 0.00000 0.00005 0.00005 1.86548 A55 1.86547 -0.00006 0.00000 -0.00007 -0.00006 1.86541 D1 0.00028 0.00000 0.00000 -0.00081 -0.00081 -0.00053 D2 -2.89906 -0.00001 0.00000 -0.00116 -0.00116 -2.90023 D3 2.89941 0.00001 0.00000 0.00030 0.00029 2.89971 D4 0.00007 0.00000 0.00000 -0.00006 -0.00006 0.00001 D5 -0.59907 0.00001 0.00000 -0.00046 -0.00046 -0.59953 D6 2.99638 0.00000 0.00000 0.00017 0.00017 2.99655 D7 1.13889 -0.00002 0.00000 -0.00022 -0.00022 1.13867 D8 2.78629 0.00000 0.00000 -0.00161 -0.00161 2.78469 D9 0.09855 -0.00001 0.00000 -0.00098 -0.00098 0.09757 D10 -1.75894 -0.00003 0.00000 -0.00137 -0.00137 -1.76031 D11 0.59854 -0.00001 0.00000 0.00220 0.00220 0.60074 D12 -2.99601 0.00000 0.00000 -0.00120 -0.00120 -2.99721 D13 -1.13901 0.00002 0.00000 0.00010 0.00010 -1.13892 D14 -2.78660 0.00000 0.00000 0.00257 0.00257 -2.78403 D15 -0.09796 0.00000 0.00000 -0.00083 -0.00083 -0.09879 D16 1.75903 0.00003 0.00000 0.00047 0.00047 1.75950 D17 -0.56690 0.00000 0.00000 -0.00237 -0.00237 -0.56928 D18 -2.74828 0.00001 0.00000 -0.00163 -0.00163 -2.74991 D19 1.53849 -0.00002 0.00000 -0.00229 -0.00229 1.53619 D20 3.01183 0.00000 0.00000 0.00081 0.00081 3.01264 D21 0.83046 0.00001 0.00000 0.00155 0.00155 0.83201 D22 -1.16596 -0.00002 0.00000 0.00089 0.00089 -1.16507 D23 1.22295 0.00005 0.00000 -0.00048 -0.00048 1.22247 D24 -0.95843 0.00006 0.00000 0.00027 0.00027 -0.95816 D25 -2.95485 0.00003 0.00000 -0.00039 -0.00039 -2.95524 D26 0.98629 0.00000 0.00000 0.00019 0.00019 0.98648 D27 -1.25777 0.00000 0.00000 0.00142 0.00142 -1.25635 D28 3.01905 0.00002 0.00000 0.00132 0.00132 3.02037 D29 -1.13315 -0.00002 0.00000 0.00033 0.00033 -1.13282 D30 2.90598 -0.00002 0.00000 0.00155 0.00155 2.90753 D31 0.89961 0.00000 0.00000 0.00145 0.00146 0.90107 D32 3.11333 0.00001 0.00000 0.00050 0.00050 3.11382 D33 0.86927 0.00001 0.00000 0.00172 0.00172 0.87099 D34 -1.13710 0.00003 0.00000 0.00162 0.00162 -1.13548 D35 -0.00026 0.00000 0.00000 0.00115 0.00115 0.00089 D36 -2.15966 0.00001 0.00000 0.00112 0.00111 -2.15855 D37 2.08942 -0.00001 0.00000 0.00107 0.00107 2.09049 D38 2.15916 -0.00001 0.00000 0.00118 0.00118 2.16033 D39 -0.00024 0.00000 0.00000 0.00114 0.00114 0.00089 D40 -2.03434 -0.00002 0.00000 0.00109 0.00109 -2.03325 D41 -2.09000 0.00002 0.00000 0.00141 0.00141 -2.08859 D42 2.03378 0.00002 0.00000 0.00138 0.00137 2.03516 D43 -0.00032 0.00000 0.00000 0.00133 0.00133 0.00101 D44 1.77952 -0.00005 0.00000 -0.00616 -0.00616 1.77336 D45 -0.41218 -0.00004 0.00000 -0.00582 -0.00582 -0.41800 D46 -2.48418 -0.00004 0.00000 -0.00599 -0.00599 -2.49017 D47 0.56745 0.00000 0.00000 0.00017 0.00017 0.56762 D48 -3.01214 0.00001 0.00000 -0.00037 -0.00036 -3.01251 D49 -1.22281 -0.00005 0.00000 0.00011 0.00011 -1.22270 D50 2.74882 -0.00001 0.00000 -0.00056 -0.00056 2.74825 D51 -0.83078 0.00000 0.00000 -0.00109 -0.00110 -0.83187 D52 0.95856 -0.00006 0.00000 -0.00062 -0.00062 0.95794 D53 -1.53793 0.00002 0.00000 0.00005 0.00005 -1.53788 D54 1.16566 0.00003 0.00000 -0.00048 -0.00048 1.16518 D55 2.95500 -0.00003 0.00000 -0.00001 -0.00001 2.95499 D56 0.41256 0.00004 0.00000 0.00401 0.00401 0.41657 D57 -1.77915 0.00005 0.00000 0.00440 0.00440 -1.77475 D58 2.48461 0.00004 0.00000 0.00407 0.00406 2.48867 D59 -0.98638 0.00000 0.00000 0.00010 0.00010 -0.98628 D60 1.25767 0.00000 0.00000 -0.00106 -0.00106 1.25660 D61 -3.01913 -0.00002 0.00000 -0.00098 -0.00098 -3.02011 D62 1.13299 0.00003 0.00000 0.00011 0.00011 1.13310 D63 -2.90615 0.00002 0.00000 -0.00105 -0.00105 -2.90720 D64 -0.89976 0.00000 0.00000 -0.00097 -0.00097 -0.90073 D65 -3.11350 0.00000 0.00000 -0.00004 -0.00004 -3.11354 D66 -0.86946 -0.00001 0.00000 -0.00121 -0.00120 -0.87066 D67 1.13693 -0.00003 0.00000 -0.00112 -0.00113 1.13581 D68 0.44629 0.00004 0.00000 0.00538 0.00538 0.45167 D69 -1.27626 -0.00002 0.00000 0.00566 0.00567 -1.27059 D70 -0.44647 -0.00004 0.00000 -0.00457 -0.00457 -0.45103 D71 1.27594 0.00002 0.00000 -0.00440 -0.00440 1.27153 D72 -2.59159 -0.00001 0.00000 -0.00208 -0.00208 -2.59367 D73 2.59174 0.00001 0.00000 0.00176 0.00176 2.59350 D74 -0.47975 -0.00004 0.00000 -0.00167 -0.00166 -0.48142 D75 -1.57960 -0.00002 0.00000 0.00217 0.00217 -1.57743 D76 1.57965 0.00001 0.00000 -0.00218 -0.00218 1.57747 D77 0.47980 0.00003 0.00000 0.00166 0.00166 0.48146 D78 1.92775 -0.00007 0.00000 -0.00110 -0.00110 1.92665 D79 -2.24112 -0.00002 0.00000 -0.00048 -0.00048 -2.24160 D80 -0.15963 0.00006 0.00000 0.00054 0.00054 -0.15909 D81 -1.92755 0.00007 0.00000 0.00048 0.00048 -1.92707 D82 2.24124 0.00002 0.00000 0.00009 0.00009 2.24133 D83 0.15979 -0.00006 0.00000 -0.00104 -0.00104 0.15875 D84 0.00004 0.00000 0.00000 -0.00010 -0.00010 -0.00005 D85 1.76683 -0.00010 0.00000 0.00062 0.00062 1.76745 D86 -2.00545 -0.00011 0.00000 -0.00371 -0.00371 -2.00917 D87 -1.76781 0.00010 0.00000 0.00240 0.00240 -1.76540 D88 -0.00102 0.00001 0.00000 0.00312 0.00312 0.00210 D89 2.50988 -0.00001 0.00000 -0.00122 -0.00122 2.50867 D90 2.00576 0.00011 0.00000 0.00281 0.00281 2.00857 D91 -2.51064 0.00001 0.00000 0.00353 0.00352 -2.50711 D92 0.00026 0.00000 0.00000 -0.00081 -0.00081 -0.00055 D93 1.90732 0.00008 0.00000 0.00187 0.00187 1.90919 D94 -0.10001 0.00005 0.00000 0.00119 0.00119 -0.09882 D95 -2.69881 0.00004 0.00000 0.00181 0.00181 -2.69700 D96 -1.90737 -0.00008 0.00000 -0.00190 -0.00190 -1.90927 D97 0.09959 -0.00005 0.00000 0.00010 0.00010 0.09969 D98 2.69953 -0.00005 0.00000 -0.00404 -0.00404 2.69550 Item Value Threshold Converged? Maximum Force 0.000323 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.009764 0.001800 NO RMS Displacement 0.001863 0.001200 NO Predicted change in Energy=-2.749279D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.366025 -0.201662 0.045396 2 6 0 -2.367080 1.206127 0.046812 3 6 0 -3.310023 1.865241 0.820802 4 6 0 -3.756808 1.277994 2.144179 5 6 0 -3.755933 -0.280202 2.142526 6 6 0 -3.307329 -0.864038 0.818361 7 1 0 -1.800143 -0.740889 -0.711853 8 1 0 -1.802036 1.747761 -0.709327 9 1 0 -3.412399 2.945547 0.728307 10 1 0 -4.740114 1.681715 2.409258 11 1 0 -4.739031 -0.685622 2.405871 12 1 0 -3.408437 -1.944224 0.723205 13 1 0 -3.067572 -0.643550 2.918214 14 1 0 -3.068090 1.640496 2.919921 15 6 0 -6.915342 0.498932 1.040174 16 6 0 -5.225389 -0.193373 -0.296080 17 6 0 -5.225536 1.195817 -0.294196 18 1 0 -6.746176 0.497631 2.125725 19 1 0 -4.945246 -0.842477 -1.108896 20 1 0 -4.947083 1.846646 -1.106280 21 1 0 -7.992471 0.498672 0.827095 22 8 0 -6.308525 1.647697 0.456401 23 8 0 -6.307543 -0.647998 0.453652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407790 0.000000 3 C 2.400932 1.386590 0.000000 4 C 2.920368 2.517033 1.515190 0.000000 5 C 2.517134 2.920634 2.559045 1.558197 0.000000 6 C 1.386460 2.401029 2.729282 2.558931 1.515098 7 H 1.088308 2.165147 3.379450 4.007660 3.490676 8 H 2.165165 1.088295 2.151539 3.490602 4.007918 9 H 3.386176 2.140726 1.089081 2.214507 3.538853 10 H 3.843338 3.382104 2.145235 1.095513 2.211081 11 H 3.381895 3.843179 3.325869 2.211116 1.095536 12 H 2.140694 3.386244 3.811986 3.538816 2.214542 13 H 2.990070 3.486681 3.279017 2.183234 1.098888 14 H 3.485589 2.989121 2.124933 1.098870 2.183243 15 C 4.709214 4.708883 3.861768 3.435418 3.435709 16 C 2.879694 3.200954 3.025549 3.205701 2.848445 17 C 3.200793 2.878743 2.315284 2.847733 3.205617 18 H 4.899235 4.899013 3.921776 3.089600 3.089800 19 H 2.897484 3.489897 3.705324 4.060945 3.507472 20 H 3.490527 2.897637 2.528628 3.507934 4.061657 21 H 5.723497 5.723143 4.877794 4.503653 4.503916 22 O 4.374055 3.987197 3.028387 3.081644 3.616011 23 O 3.987663 4.373848 3.928905 3.615740 3.081929 6 7 8 9 10 6 C 0.000000 7 H 2.151355 0.000000 8 H 3.379531 2.488652 0.000000 9 H 3.812097 4.273551 2.468755 0.000000 10 H 3.326362 4.924812 4.285117 2.487105 0.000000 11 H 2.145178 4.284894 4.924606 4.214209 2.367340 12 H 1.089073 2.468606 4.273573 4.889775 4.214686 13 H 2.124967 3.846197 4.525373 4.218556 2.909174 14 H 3.278182 4.524208 3.845235 2.573883 1.748754 15 C 3.863243 5.547252 5.546731 4.284132 2.829307 16 C 2.317482 3.493558 3.957034 3.766845 3.327207 17 C 3.026599 3.957092 3.492466 2.719288 2.789336 18 H 3.922883 5.835154 5.834797 4.365677 2.346642 19 H 2.529338 3.171692 4.092524 4.480408 4.334862 20 H 3.706864 4.093182 3.171540 2.632214 3.525485 21 H 4.879304 6.499984 6.499407 5.193651 3.805346 22 O 3.930268 5.234087 4.655897 3.185262 2.504939 23 O 3.030012 4.656574 5.233714 4.622862 3.421811 11 12 13 14 15 11 H 0.000000 12 H 2.487152 0.000000 13 H 1.748726 2.574103 0.000000 14 H 2.909831 4.218010 2.284046 0.000000 15 C 2.829244 4.285774 4.431437 4.431474 0.000000 16 C 2.789156 2.721348 3.897502 4.284819 2.262920 17 C 3.326689 3.767866 4.284818 3.896519 2.263104 18 H 2.346742 4.366946 3.932234 3.932582 1.098653 19 H 3.524303 2.632911 4.447791 5.091191 3.209230 20 H 4.334843 4.481645 5.092170 4.447854 3.208994 21 H 3.805254 5.195373 5.471022 5.471125 1.098003 22 O 3.421712 4.624239 4.670558 4.070553 1.424317 23 O 2.504557 3.187111 4.070811 4.670518 1.424386 16 17 18 19 20 16 C 0.000000 17 C 1.389192 0.000000 18 H 2.942010 2.942079 0.000000 19 H 1.077258 2.212903 3.937259 0.000000 20 H 2.212590 1.077309 3.937313 2.689125 0.000000 21 H 3.065484 3.065818 1.799914 3.851275 3.850891 22 O 2.264719 1.393003 2.073844 3.241859 2.082086 23 O 1.392781 2.264878 2.073812 2.082122 3.241525 21 22 23 21 H 0.000000 22 O 2.072039 0.000000 23 O 2.072026 2.295696 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.110490 -0.702801 -0.726276 2 6 0 2.109859 0.704988 -0.725270 3 6 0 1.193341 1.364601 0.079427 4 6 0 0.790633 0.777884 1.417108 5 6 0 0.791036 -0.780312 1.415918 6 6 0 1.195221 -1.364679 0.077758 7 1 0 2.650744 -1.242418 -1.501746 8 1 0 2.649602 1.246233 -1.499944 9 1 0 1.088235 2.444907 -0.009955 10 1 0 -0.183211 1.181960 1.714597 11 1 0 -0.182875 -1.185378 1.711923 12 1 0 1.090717 -2.444866 -0.013643 13 1 0 1.504703 -1.143614 2.168412 14 1 0 1.504853 1.140432 2.169415 15 6 0 -2.403060 -0.000638 0.418947 16 6 0 -0.758642 -0.693822 -0.972524 17 6 0 -0.758354 0.695369 -0.971074 18 1 0 -2.197905 -0.001653 1.498275 19 1 0 -0.505845 -1.343253 -1.793997 20 1 0 -0.506874 1.345871 -1.792170 21 1 0 -3.486677 -0.000664 0.241788 22 8 0 -1.815675 1.147779 -0.185037 23 8 0 -1.815400 -1.147916 -0.187093 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100435 1.0129593 0.9488606 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 650.5602260141 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 2\pth115-ex2-endo-ts-b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000529 -0.000331 -0.000121 Ang= -0.07 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.488668629 A.U. after 9 cycles NFock= 9 Conv=0.69D-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 -0.000006924 -0.000048670 -0.000002998 2 6 -0.000058132 0.000057321 0.000012648 3 6 0.000137850 -0.000017650 0.000030353 4 6 -0.000008131 0.000004509 -0.000046278 5 6 -0.000005591 0.000000661 -0.000025858 6 6 0.000072297 0.000002003 0.000015294 7 1 0.000006062 -0.000003605 0.000009419 8 1 0.000004378 0.000005402 0.000007363 9 1 -0.000037018 -0.000007422 -0.000018356 10 1 -0.000000283 -0.000010579 0.000050761 11 1 0.000007781 0.000011675 0.000043841 12 1 -0.000020571 0.000004292 -0.000009342 13 1 0.000010994 0.000000344 -0.000007277 14 1 0.000013349 0.000000870 -0.000005967 15 6 -0.000095040 0.000003570 -0.000005812 16 6 -0.000009418 0.000127998 -0.000017185 17 6 -0.000101749 -0.000136030 -0.000051086 18 1 0.000016531 -0.000000181 0.000009631 19 1 0.000013201 -0.000017859 0.000022152 20 1 0.000032869 0.000017005 0.000040875 21 1 0.000003438 0.000003572 -0.000014941 22 8 0.000021163 0.000070219 -0.000014789 23 8 0.000002941 -0.000067445 -0.000022449 ------------------------------------------------------------------- Cartesian Forces: Max 0.000137850 RMS 0.000041392 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000055866 RMS 0.000013306 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 0.00069 0.00109 0.00210 0.00374 Eigenvalues --- 0.00472 0.01368 0.01436 0.01478 0.01491 Eigenvalues --- 0.01811 0.01977 0.02289 0.02357 0.02509 Eigenvalues --- 0.02906 0.03108 0.03309 0.03321 0.03726 Eigenvalues --- 0.04103 0.04285 0.04725 0.05001 0.05274 Eigenvalues --- 0.05288 0.05447 0.05480 0.06163 0.06461 Eigenvalues --- 0.08223 0.08319 0.08874 0.09328 0.11184 Eigenvalues --- 0.11770 0.12150 0.12713 0.15479 0.16194 Eigenvalues --- 0.16904 0.18897 0.23028 0.23905 0.25517 Eigenvalues --- 0.26024 0.27568 0.28223 0.29803 0.30384 Eigenvalues --- 0.30981 0.32064 0.33287 0.33983 0.35160 Eigenvalues --- 0.35189 0.36040 0.36145 0.38798 0.38925 Eigenvalues --- 0.40701 0.40979 0.43197 Eigenvectors required to have negative eigenvalues: R16 R8 D89 D91 D95 1 -0.57421 -0.55838 -0.17306 0.16609 0.14947 D98 R23 D87 D85 D5 1 -0.14283 0.13190 -0.12216 0.11267 -0.10748 RFO step: Lambda0=2.279127086D-07 Lambda=-1.54239482D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00180476 RMS(Int)= 0.00000376 Iteration 2 RMS(Cart)= 0.00000349 RMS(Int)= 0.00000208 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000208 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66034 0.00003 0.00000 -0.00003 -0.00003 2.66031 R2 2.62003 -0.00002 0.00000 0.00059 0.00059 2.62062 R3 2.05660 0.00000 0.00000 -0.00005 -0.00005 2.05656 R4 2.62028 -0.00006 0.00000 -0.00031 -0.00031 2.61997 R5 2.05658 0.00000 0.00000 0.00004 0.00004 2.05662 R6 2.86329 -0.00002 0.00000 -0.00037 -0.00037 2.86293 R7 2.05806 0.00000 0.00000 -0.00004 -0.00004 2.05802 R8 4.37525 0.00005 0.00000 0.00552 0.00552 4.38077 R9 2.94457 -0.00001 0.00000 -0.00007 -0.00008 2.94449 R10 2.07022 0.00002 0.00000 0.00011 0.00011 2.07033 R11 2.07656 0.00000 0.00000 0.00009 0.00009 2.07665 R12 2.86312 0.00000 0.00000 0.00026 0.00026 2.86338 R13 2.07026 0.00001 0.00000 -0.00006 -0.00006 2.07020 R14 2.07660 0.00000 0.00000 -0.00003 -0.00003 2.07656 R15 2.05805 0.00000 0.00000 0.00002 0.00002 2.05806 R16 4.37941 0.00004 0.00000 -0.00819 -0.00820 4.37121 R17 4.43451 0.00001 0.00000 0.01298 0.01298 4.44749 R18 4.43470 0.00002 0.00000 0.01283 0.01284 4.44754 R19 2.07615 0.00005 0.00000 -0.00006 -0.00006 2.07609 R20 2.07492 0.00000 0.00000 0.00004 0.00004 2.07497 R21 2.69157 0.00003 0.00000 0.00056 0.00056 2.69213 R22 2.69170 0.00004 0.00000 0.00011 0.00010 2.69180 R23 2.62519 -0.00005 0.00000 0.00000 0.00000 2.62519 R24 2.03572 0.00000 0.00000 0.00016 0.00016 2.03588 R25 2.63197 0.00002 0.00000 0.00080 0.00080 2.63278 R26 2.03582 -0.00001 0.00000 -0.00020 -0.00020 2.03562 R27 2.63239 0.00001 0.00000 -0.00073 -0.00072 2.63167 A1 2.06767 -0.00001 0.00000 -0.00061 -0.00061 2.06705 A2 2.09043 0.00001 0.00000 0.00015 0.00015 2.09058 A3 2.09928 0.00000 0.00000 0.00026 0.00026 2.09954 A4 2.06737 0.00001 0.00000 0.00042 0.00042 2.06779 A5 2.09048 0.00000 0.00000 -0.00001 -0.00001 2.09046 A6 2.09941 -0.00001 0.00000 -0.00018 -0.00018 2.09923 A7 2.09882 0.00001 0.00000 0.00036 0.00036 2.09917 A8 2.08064 0.00000 0.00000 0.00043 0.00043 2.08106 A9 1.72781 0.00000 0.00000 -0.00148 -0.00147 1.72633 A10 2.01630 0.00000 0.00000 0.00035 0.00035 2.01665 A11 1.63544 0.00000 0.00000 -0.00054 -0.00054 1.63490 A12 1.73973 -0.00001 0.00000 -0.00054 -0.00054 1.73919 A13 1.96761 0.00000 0.00000 -0.00012 -0.00011 1.96749 A14 1.91047 0.00001 0.00000 0.00075 0.00075 1.91121 A15 1.87959 -0.00001 0.00000 -0.00008 -0.00008 1.87951 A16 1.94903 -0.00001 0.00000 -0.00017 -0.00018 1.94886 A17 1.90740 0.00000 0.00000 -0.00013 -0.00013 1.90727 A18 1.84437 0.00000 0.00000 -0.00026 -0.00026 1.84411 A19 1.96756 0.00000 0.00000 0.00003 0.00003 1.96760 A20 1.94906 -0.00001 0.00000 -0.00024 -0.00024 1.94881 A21 1.90737 0.00000 0.00000 -0.00002 -0.00002 1.90735 A22 1.91048 0.00001 0.00000 0.00064 0.00065 1.91112 A23 1.87973 -0.00001 0.00000 -0.00050 -0.00050 1.87923 A24 1.84427 0.00000 0.00000 0.00007 0.00007 1.84434 A25 2.09922 0.00000 0.00000 -0.00103 -0.00104 2.09819 A26 2.08079 0.00000 0.00000 -0.00014 -0.00014 2.08065 A27 1.72699 0.00000 0.00000 0.00131 0.00131 1.72830 A28 2.01648 0.00000 0.00000 -0.00031 -0.00031 2.01617 A29 1.63455 0.00000 0.00000 0.00231 0.00231 1.63686 A30 1.73978 -0.00001 0.00000 -0.00028 -0.00028 1.73949 A31 2.15570 0.00001 0.00000 0.00082 0.00082 2.15652 A32 2.15582 0.00001 0.00000 0.00028 0.00027 2.15610 A33 1.92069 0.00002 0.00000 0.00013 0.00013 1.92082 A34 1.91806 -0.00001 0.00000 -0.00035 -0.00035 1.91771 A35 1.91793 -0.00001 0.00000 0.00013 0.00013 1.91807 A36 1.91622 0.00000 0.00000 -0.00019 -0.00018 1.91603 A37 1.91612 0.00000 0.00000 0.00019 0.00018 1.91630 A38 1.87430 0.00000 0.00000 0.00009 0.00008 1.87438 A39 1.86380 0.00000 0.00000 0.00162 0.00162 1.86542 A40 1.54402 -0.00002 0.00000 0.00181 0.00181 1.54584 A41 1.86475 0.00000 0.00000 0.00104 0.00104 1.86579 A42 2.21881 0.00001 0.00000 -0.00125 -0.00126 2.21755 A43 1.90245 0.00001 0.00000 -0.00065 -0.00065 1.90179 A44 1.99493 -0.00002 0.00000 -0.00086 -0.00086 1.99406 A45 1.86471 0.00000 0.00000 -0.00151 -0.00151 1.86319 A46 1.54530 -0.00002 0.00000 -0.00280 -0.00280 1.54250 A47 1.86495 0.00000 0.00000 0.00016 0.00016 1.86511 A48 2.21815 0.00001 0.00000 0.00108 0.00108 2.21922 A49 1.90202 0.00002 0.00000 0.00091 0.00091 1.90294 A50 1.99451 -0.00002 0.00000 0.00065 0.00064 1.99516 A51 1.05737 -0.00001 0.00000 -0.00362 -0.00362 1.05375 A52 1.82391 0.00001 0.00000 -0.00149 -0.00149 1.82241 A53 1.82373 0.00001 0.00000 -0.00103 -0.00104 1.82269 A54 1.86548 -0.00002 0.00000 -0.00006 -0.00006 1.86542 A55 1.86541 -0.00001 0.00000 0.00023 0.00023 1.86564 D1 -0.00053 0.00000 0.00000 0.00194 0.00194 0.00141 D2 -2.90023 0.00000 0.00000 0.00092 0.00092 -2.89930 D3 2.89971 0.00000 0.00000 0.00107 0.00107 2.90077 D4 0.00001 0.00000 0.00000 0.00006 0.00006 0.00006 D5 -0.59953 0.00000 0.00000 -0.00300 -0.00300 -0.60252 D6 2.99655 -0.00001 0.00000 0.00073 0.00073 2.99728 D7 1.13867 0.00000 0.00000 0.00029 0.00029 1.13896 D8 2.78469 0.00000 0.00000 -0.00211 -0.00211 2.78258 D9 0.09757 -0.00001 0.00000 0.00162 0.00162 0.09919 D10 -1.76031 0.00000 0.00000 0.00118 0.00118 -1.75913 D11 0.60074 0.00000 0.00000 -0.00124 -0.00124 0.59950 D12 -2.99721 0.00001 0.00000 0.00166 0.00165 -2.99555 D13 -1.13892 0.00000 0.00000 0.00022 0.00022 -1.13870 D14 -2.78403 0.00000 0.00000 -0.00020 -0.00020 -2.78423 D15 -0.09879 0.00002 0.00000 0.00270 0.00270 -0.09609 D16 1.75950 0.00000 0.00000 0.00126 0.00126 1.76077 D17 -0.56928 0.00000 0.00000 0.00190 0.00190 -0.56737 D18 -2.74991 0.00000 0.00000 0.00165 0.00165 -2.74826 D19 1.53619 0.00000 0.00000 0.00162 0.00162 1.53781 D20 3.01264 -0.00001 0.00000 -0.00091 -0.00091 3.01173 D21 0.83201 -0.00001 0.00000 -0.00116 -0.00116 0.83085 D22 -1.16507 -0.00002 0.00000 -0.00119 -0.00119 -1.16626 D23 1.22247 0.00000 0.00000 -0.00009 -0.00009 1.22238 D24 -0.95816 0.00000 0.00000 -0.00034 -0.00034 -0.95850 D25 -2.95524 0.00000 0.00000 -0.00037 -0.00037 -2.95562 D26 0.98648 0.00000 0.00000 -0.00011 -0.00011 0.98637 D27 -1.25635 0.00000 0.00000 0.00007 0.00007 -1.25628 D28 3.02037 0.00003 0.00000 0.00028 0.00028 3.02065 D29 -1.13282 0.00000 0.00000 -0.00011 -0.00010 -1.13293 D30 2.90753 -0.00001 0.00000 0.00008 0.00008 2.90761 D31 0.90107 0.00002 0.00000 0.00029 0.00029 0.90135 D32 3.11382 0.00000 0.00000 -0.00026 -0.00026 3.11356 D33 0.87099 -0.00001 0.00000 -0.00008 -0.00008 0.87091 D34 -1.13548 0.00002 0.00000 0.00013 0.00013 -1.13534 D35 0.00089 0.00000 0.00000 -0.00290 -0.00290 -0.00200 D36 -2.15855 -0.00001 0.00000 -0.00358 -0.00359 -2.16213 D37 2.09049 -0.00001 0.00000 -0.00352 -0.00352 2.08697 D38 2.16033 0.00001 0.00000 -0.00213 -0.00213 2.15820 D39 0.00089 0.00000 0.00000 -0.00282 -0.00282 -0.00193 D40 -2.03325 0.00000 0.00000 -0.00275 -0.00275 -2.03600 D41 -2.08859 0.00001 0.00000 -0.00263 -0.00263 -2.09122 D42 2.03516 0.00000 0.00000 -0.00332 -0.00332 2.03184 D43 0.00101 0.00000 0.00000 -0.00325 -0.00325 -0.00224 D44 1.77336 -0.00001 0.00000 -0.00166 -0.00166 1.77171 D45 -0.41800 -0.00001 0.00000 -0.00194 -0.00194 -0.41993 D46 -2.49017 -0.00001 0.00000 -0.00153 -0.00153 -2.49170 D47 0.56762 0.00000 0.00000 0.00359 0.00359 0.57120 D48 -3.01251 0.00001 0.00000 0.00005 0.00005 -3.01246 D49 -1.22270 0.00000 0.00000 0.00084 0.00084 -1.22186 D50 2.74825 0.00000 0.00000 0.00379 0.00378 2.75204 D51 -0.83187 0.00000 0.00000 0.00024 0.00024 -0.83163 D52 0.95794 0.00000 0.00000 0.00104 0.00104 0.95897 D53 -1.53788 0.00000 0.00000 0.00393 0.00393 -1.53395 D54 1.16518 0.00001 0.00000 0.00038 0.00038 1.16556 D55 2.95499 0.00000 0.00000 0.00118 0.00118 2.95616 D56 0.41657 0.00001 0.00000 0.00633 0.00634 0.42291 D57 -1.77475 0.00001 0.00000 0.00599 0.00599 -1.76876 D58 2.48867 0.00001 0.00000 0.00623 0.00623 2.49490 D59 -0.98628 0.00000 0.00000 -0.00037 -0.00037 -0.98665 D60 1.25660 0.00000 0.00000 -0.00071 -0.00071 1.25589 D61 -3.02011 -0.00002 0.00000 -0.00091 -0.00092 -3.02103 D62 1.13310 0.00000 0.00000 -0.00068 -0.00068 1.13242 D63 -2.90720 0.00000 0.00000 -0.00103 -0.00103 -2.90822 D64 -0.90073 -0.00002 0.00000 -0.00123 -0.00123 -0.90196 D65 -3.11354 0.00000 0.00000 -0.00053 -0.00053 -3.11408 D66 -0.87066 0.00001 0.00000 -0.00087 -0.00087 -0.87153 D67 1.13581 -0.00002 0.00000 -0.00108 -0.00108 1.13473 D68 0.45167 0.00001 0.00000 0.00307 0.00307 0.45474 D69 -1.27059 0.00001 0.00000 0.00411 0.00411 -1.26648 D70 -0.45103 -0.00001 0.00000 -0.00503 -0.00503 -0.45606 D71 1.27153 -0.00001 0.00000 -0.00684 -0.00684 1.26469 D72 -2.59367 0.00000 0.00000 -0.00181 -0.00180 -2.59547 D73 2.59350 0.00001 0.00000 0.00238 0.00237 2.59588 D74 -0.48142 0.00001 0.00000 -0.00218 -0.00217 -0.48359 D75 -1.57743 0.00001 0.00000 0.00201 0.00200 -1.57543 D76 1.57747 -0.00001 0.00000 -0.00221 -0.00220 1.57527 D77 0.48146 0.00000 0.00000 0.00198 0.00197 0.48343 D78 1.92665 -0.00002 0.00000 0.00336 0.00336 1.93001 D79 -2.24160 0.00001 0.00000 0.00318 0.00318 -2.23842 D80 -0.15909 0.00001 0.00000 0.00335 0.00335 -0.15574 D81 -1.92707 0.00002 0.00000 -0.00184 -0.00184 -1.92891 D82 2.24133 0.00000 0.00000 -0.00221 -0.00221 2.23912 D83 0.15875 0.00000 0.00000 -0.00214 -0.00214 0.15661 D84 -0.00005 0.00000 0.00000 0.00010 0.00010 0.00004 D85 1.76745 -0.00003 0.00000 -0.00441 -0.00441 1.76304 D86 -2.00917 0.00000 0.00000 0.00024 0.00024 -2.00892 D87 -1.76540 0.00002 0.00000 -0.00309 -0.00309 -1.76849 D88 0.00210 -0.00001 0.00000 -0.00759 -0.00759 -0.00549 D89 2.50867 0.00001 0.00000 -0.00294 -0.00294 2.50573 D90 2.00857 0.00001 0.00000 0.00183 0.00183 2.01040 D91 -2.50711 -0.00002 0.00000 -0.00267 -0.00267 -2.50979 D92 -0.00055 0.00001 0.00000 0.00198 0.00198 0.00143 D93 1.90919 0.00001 0.00000 0.00224 0.00224 1.91142 D94 -0.09882 0.00000 0.00000 0.00013 0.00013 -0.09869 D95 -2.69700 -0.00002 0.00000 0.00452 0.00452 -2.69247 D96 -1.90927 -0.00001 0.00000 -0.00206 -0.00206 -1.91133 D97 0.09969 -0.00001 0.00000 -0.00329 -0.00329 0.09640 D98 2.69550 0.00002 0.00000 0.00087 0.00086 2.69636 Item Value Threshold Converged? Maximum Force 0.000056 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.010646 0.001800 NO RMS Displacement 0.001805 0.001200 NO Predicted change in Energy=-6.572758D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.366816 -0.201757 0.044778 2 6 0 -2.367078 1.206015 0.046665 3 6 0 -3.308283 1.865834 0.821878 4 6 0 -3.755266 1.278582 2.144962 5 6 0 -3.754461 -0.279571 2.143002 6 6 0 -3.309477 -0.863264 0.817398 7 1 0 -1.801510 -0.741181 -0.712725 8 1 0 -1.801967 1.747582 -0.709501 9 1 0 -3.411235 2.946012 0.728782 10 1 0 -4.738512 1.682134 2.410752 11 1 0 -4.736733 -0.684741 2.409655 12 1 0 -3.411070 -1.943447 0.722639 13 1 0 -3.063522 -0.643077 2.916294 14 1 0 -3.066387 1.640785 2.920767 15 6 0 -6.917561 0.498011 1.038503 16 6 0 -5.224235 -0.194054 -0.294582 17 6 0 -5.226440 1.195134 -0.293879 18 1 0 -6.751810 0.497338 2.124547 19 1 0 -4.945602 -0.842405 -1.108627 20 1 0 -4.945798 1.846551 -1.104599 21 1 0 -7.994011 0.497559 0.821896 22 8 0 -6.309124 1.647125 0.456382 23 8 0 -6.307434 -0.648924 0.454280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407774 0.000000 3 C 2.401078 1.386428 0.000000 4 C 2.920611 2.516979 1.514995 0.000000 5 C 2.516776 2.920005 2.558751 1.558155 0.000000 6 C 1.386774 2.400846 2.729102 2.559034 1.515234 7 H 1.088283 2.165205 3.379630 4.007865 3.490312 8 H 2.165159 1.088316 2.151300 3.490458 4.007288 9 H 3.386314 2.140826 1.089060 2.214553 3.538674 10 H 3.843413 3.382203 2.145652 1.095569 2.210958 11 H 3.382665 3.843690 3.326701 2.210877 1.095502 12 H 2.140899 3.386145 3.811960 3.538778 2.214460 13 H 2.987603 3.484100 3.277366 2.183172 1.098870 14 H 3.486499 2.989736 2.124735 1.098917 2.183148 15 C 4.710249 4.710830 3.865845 3.440008 3.439441 16 C 2.877511 3.199998 3.026630 3.205917 2.847695 17 C 3.200538 2.879591 2.318206 2.849432 3.206223 18 H 4.903299 4.903641 3.927799 3.096778 3.096454 19 H 2.896707 3.489915 3.707050 4.062182 3.508374 20 H 3.488235 2.895771 2.528466 3.507079 4.060368 21 H 5.723485 5.724095 4.881415 4.508598 4.508107 22 O 4.373737 3.987753 3.030918 3.083718 3.617063 23 O 3.986994 4.374169 3.931162 3.617629 3.083159 6 7 8 9 10 6 C 0.000000 7 H 2.151777 0.000000 8 H 3.379427 2.488765 0.000000 9 H 3.811665 4.273704 2.468732 0.000000 10 H 3.325653 4.924891 4.285273 2.487584 0.000000 11 H 2.145743 4.285788 4.925260 4.214813 2.366877 12 H 1.089081 2.469089 4.273633 4.889464 4.213867 13 H 2.124698 3.843447 4.522517 4.217544 2.909944 14 H 3.279255 4.525035 3.845648 2.574362 1.748665 15 C 3.862672 5.547646 5.548536 4.287536 2.834338 16 C 2.313145 3.491309 3.956517 3.767527 3.327889 17 C 3.024349 3.956626 3.493560 2.721467 2.791106 18 H 3.925497 5.838622 5.839168 4.370767 2.353513 19 H 2.527234 3.170536 4.092649 4.481346 4.336152 20 H 3.703338 4.091022 3.170106 2.631537 3.525293 21 H 4.878188 6.498969 6.499934 5.196674 3.811292 22 O 3.928138 5.233488 4.656591 3.187330 2.507511 23 O 3.027465 4.655508 5.234201 4.624595 3.423905 11 12 13 14 15 11 H 0.000000 12 H 2.487518 0.000000 13 H 1.748730 2.573689 0.000000 14 H 2.908499 4.218685 2.283869 0.000000 15 C 2.834603 4.284387 4.436418 4.436259 0.000000 16 C 2.791296 2.717109 3.896156 4.285022 2.263498 17 C 3.329090 3.765577 4.285143 3.898511 2.262988 18 H 2.353536 4.368446 3.940924 3.940023 1.098619 19 H 3.528001 2.630707 4.447690 5.092514 3.208661 20 H 4.336027 4.478646 5.090068 4.447258 3.209252 21 H 3.811649 5.193430 5.476977 5.476650 1.098026 22 O 3.424221 4.621885 4.672272 4.072908 1.424614 23 O 2.508361 3.183823 4.072409 4.672334 1.424441 16 17 18 19 20 16 C 0.000000 17 C 1.389189 0.000000 18 H 2.943415 2.943205 0.000000 19 H 1.077341 2.212295 3.938364 0.000000 20 H 2.213079 1.077205 3.938202 2.688958 0.000000 21 H 3.065373 3.064475 1.799989 3.849055 3.850034 22 O 2.265142 1.392620 2.073826 3.241327 2.082088 23 O 1.393205 2.264693 2.073927 2.081994 3.242152 21 22 23 21 H 0.000000 22 O 2.072183 0.000000 23 O 2.072223 2.296050 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.108955 -0.706181 -0.725902 2 6 0 2.110157 0.701590 -0.728082 3 6 0 1.196183 1.364649 0.076399 4 6 0 0.793320 0.781670 1.415446 5 6 0 0.792509 -0.776483 1.417970 6 6 0 1.192127 -1.364448 0.079860 7 1 0 2.647956 -1.248385 -1.500404 8 1 0 2.650083 1.240377 -1.504368 9 1 0 1.091236 2.444668 -0.016311 10 1 0 -0.180040 1.187053 1.712948 11 1 0 -0.180652 -1.179817 1.718641 12 1 0 1.086333 -2.444786 -0.008307 13 1 0 1.508677 -1.138530 2.168663 14 1 0 1.508234 1.145338 2.166621 15 6 0 -2.405138 0.001389 0.418108 16 6 0 -0.758243 -0.696331 -0.969102 17 6 0 -0.759042 0.692855 -0.972345 18 1 0 -2.202993 0.003640 1.497967 19 1 0 -0.507760 -1.347310 -1.790168 20 1 0 -0.505148 1.341645 -1.793917 21 1 0 -3.488256 0.001493 0.237786 22 8 0 -1.815458 1.148170 -0.187448 23 8 0 -1.816123 -1.147876 -0.182961 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100835 1.0125663 0.9484962 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 650.5043317651 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 2\pth115-ex2-endo-ts-b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001320 -0.000208 0.000315 Ang= 0.16 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) = -500.488668514 A.U. after 9 cycles NFock= 9 Conv=0.54D-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 -0.000078233 -0.000006177 0.000017568 2 6 0.000076782 -0.000019391 -0.000028286 3 6 -0.000086827 0.000019165 -0.000009636 4 6 0.000007324 -0.000002832 0.000041690 5 6 0.000001938 -0.000011726 -0.000022619 6 6 0.000098403 0.000033034 0.000030390 7 1 -0.000003383 -0.000002104 -0.000004258 8 1 0.000002875 -0.000003106 0.000003009 9 1 0.000024249 0.000004141 0.000007031 10 1 -0.000002508 0.000006919 -0.000027621 11 1 -0.000030015 -0.000009696 -0.000003561 12 1 -0.000028203 0.000005608 -0.000022305 13 1 0.000000756 0.000002225 0.000002519 14 1 -0.000007204 -0.000006234 -0.000000477 15 6 0.000041172 -0.000011370 -0.000038721 16 6 -0.000147591 0.000000197 -0.000039231 17 6 0.000122587 0.000021446 0.000049709 18 1 0.000023834 -0.000001199 0.000015812 19 1 0.000033435 -0.000007462 0.000033618 20 1 -0.000029233 0.000009747 -0.000022865 21 1 0.000000047 -0.000010211 -0.000007642 22 8 -0.000037503 -0.000055781 -0.000000165 23 8 0.000017296 0.000044807 0.000026040 ------------------------------------------------------------------- Cartesian Forces: Max 0.000147591 RMS 0.000037401 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000052982 RMS 0.000011391 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 --- -0.03916 0.00074 0.00123 0.00215 0.00394 Eigenvalues --- 0.00511 0.01368 0.01414 0.01472 0.01491 Eigenvalues --- 0.01793 0.01982 0.02293 0.02352 0.02516 Eigenvalues --- 0.02902 0.03111 0.03313 0.03326 0.03728 Eigenvalues --- 0.04110 0.04285 0.04725 0.04997 0.05274 Eigenvalues --- 0.05288 0.05447 0.05468 0.06152 0.06462 Eigenvalues --- 0.08224 0.08327 0.08875 0.09334 0.11185 Eigenvalues --- 0.11770 0.12152 0.12715 0.15483 0.16198 Eigenvalues --- 0.16906 0.18895 0.23015 0.23908 0.25523 Eigenvalues --- 0.26024 0.27567 0.28226 0.29805 0.30384 Eigenvalues --- 0.30980 0.32065 0.33288 0.33983 0.35160 Eigenvalues --- 0.35189 0.36040 0.36145 0.38800 0.38925 Eigenvalues --- 0.40714 0.40978 0.43198 Eigenvectors required to have negative eigenvalues: R16 R8 D89 D91 D95 1 -0.57302 -0.55715 -0.17449 0.16794 0.15101 D98 R23 D87 D85 D5 1 -0.14457 0.13132 -0.12105 0.11230 -0.10795 RFO step: Lambda0=1.223967074D-10 Lambda=-1.04207630D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00080924 RMS(Int)= 0.00000126 Iteration 2 RMS(Cart)= 0.00000100 RMS(Int)= 0.00000087 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000087 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66031 0.00000 0.00000 -0.00004 -0.00004 2.66026 R2 2.62062 -0.00004 0.00000 -0.00039 -0.00039 2.62024 R3 2.05656 0.00000 0.00000 0.00004 0.00004 2.05660 R4 2.61997 0.00005 0.00000 0.00044 0.00045 2.62042 R5 2.05662 0.00000 0.00000 -0.00004 -0.00004 2.05658 R6 2.86293 0.00001 0.00000 0.00028 0.00028 2.86321 R7 2.05802 0.00000 0.00000 0.00003 0.00003 2.05805 R8 4.38077 -0.00001 0.00000 -0.00627 -0.00627 4.37450 R9 2.94449 0.00000 0.00000 0.00003 0.00003 2.94451 R10 2.07033 0.00000 0.00000 -0.00006 -0.00006 2.07026 R11 2.07665 -0.00001 0.00000 -0.00007 -0.00007 2.07659 R12 2.86338 -0.00002 0.00000 -0.00028 -0.00028 2.86309 R13 2.07020 0.00001 0.00000 0.00010 0.00010 2.07030 R14 2.07656 0.00000 0.00000 0.00005 0.00005 2.07661 R15 2.05806 0.00000 0.00000 -0.00003 -0.00003 2.05804 R16 4.37121 0.00001 0.00000 0.00568 0.00568 4.37689 R17 4.44749 0.00000 0.00000 -0.00270 -0.00270 4.44479 R18 4.44754 -0.00002 0.00000 -0.00232 -0.00231 4.44522 R19 2.07609 0.00001 0.00000 0.00007 0.00007 2.07616 R20 2.07497 0.00000 0.00000 -0.00002 -0.00002 2.07495 R21 2.69213 -0.00003 0.00000 -0.00031 -0.00031 2.69182 R22 2.69180 -0.00005 0.00000 0.00009 0.00009 2.69189 R23 2.62519 0.00000 0.00000 0.00005 0.00005 2.62524 R24 2.03588 -0.00001 0.00000 -0.00017 -0.00017 2.03571 R25 2.63278 -0.00003 0.00000 -0.00072 -0.00072 2.63206 R26 2.03562 0.00002 0.00000 0.00016 0.00016 2.03578 R27 2.63167 0.00000 0.00000 0.00067 0.00067 2.63234 A1 2.06705 0.00003 0.00000 0.00044 0.00044 2.06750 A2 2.09058 -0.00001 0.00000 -0.00005 -0.00005 2.09053 A3 2.09954 -0.00001 0.00000 -0.00020 -0.00020 2.09935 A4 2.06779 -0.00003 0.00000 -0.00049 -0.00049 2.06730 A5 2.09046 0.00001 0.00000 0.00010 0.00010 2.09056 A6 2.09923 0.00001 0.00000 0.00020 0.00020 2.09943 A7 2.09917 0.00000 0.00000 -0.00055 -0.00055 2.09862 A8 2.08106 0.00000 0.00000 -0.00029 -0.00029 2.08077 A9 1.72633 0.00000 0.00000 0.00125 0.00125 1.72758 A10 2.01665 0.00000 0.00000 -0.00028 -0.00028 2.01637 A11 1.63490 0.00000 0.00000 0.00118 0.00118 1.63609 A12 1.73919 0.00001 0.00000 0.00010 0.00010 1.73929 A13 1.96749 0.00000 0.00000 0.00003 0.00003 1.96752 A14 1.91121 -0.00001 0.00000 -0.00016 -0.00016 1.91106 A15 1.87951 0.00000 0.00000 -0.00010 -0.00010 1.87941 A16 1.94886 0.00000 0.00000 0.00004 0.00004 1.94890 A17 1.90727 0.00000 0.00000 0.00001 0.00002 1.90729 A18 1.84411 0.00000 0.00000 0.00017 0.00017 1.84428 A19 1.96760 0.00000 0.00000 -0.00009 -0.00009 1.96751 A20 1.94881 0.00000 0.00000 0.00008 0.00008 1.94890 A21 1.90735 0.00000 0.00000 -0.00009 -0.00009 1.90726 A22 1.91112 0.00000 0.00000 0.00001 0.00001 1.91113 A23 1.87923 0.00000 0.00000 0.00021 0.00021 1.87943 A24 1.84434 0.00000 0.00000 -0.00012 -0.00012 1.84423 A25 2.09819 0.00001 0.00000 0.00065 0.00065 2.09884 A26 2.08065 0.00000 0.00000 0.00025 0.00025 2.08090 A27 1.72830 0.00000 0.00000 -0.00120 -0.00120 1.72710 A28 2.01617 0.00000 0.00000 0.00032 0.00032 2.01649 A29 1.63686 0.00000 0.00000 -0.00121 -0.00121 1.63565 A30 1.73949 -0.00001 0.00000 -0.00032 -0.00032 1.73917 A31 2.15652 -0.00001 0.00000 -0.00046 -0.00046 2.15606 A32 2.15610 0.00000 0.00000 -0.00012 -0.00013 2.15597 A33 1.92082 0.00000 0.00000 0.00006 0.00006 1.92088 A34 1.91771 0.00000 0.00000 0.00023 0.00023 1.91794 A35 1.91807 0.00000 0.00000 -0.00022 -0.00022 1.91784 A36 1.91603 0.00000 0.00000 0.00014 0.00014 1.91618 A37 1.91630 -0.00001 0.00000 -0.00019 -0.00019 1.91611 A38 1.87438 0.00001 0.00000 -0.00003 -0.00003 1.87436 A39 1.86542 -0.00001 0.00000 -0.00141 -0.00141 1.86401 A40 1.54584 -0.00001 0.00000 -0.00215 -0.00215 1.54369 A41 1.86579 0.00000 0.00000 -0.00036 -0.00036 1.86543 A42 2.21755 0.00001 0.00000 0.00117 0.00116 2.21871 A43 1.90179 0.00001 0.00000 0.00068 0.00068 1.90247 A44 1.99406 0.00000 0.00000 0.00062 0.00062 1.99469 A45 1.86319 0.00001 0.00000 0.00141 0.00141 1.86460 A46 1.54250 0.00000 0.00000 0.00205 0.00205 1.54455 A47 1.86511 0.00002 0.00000 0.00051 0.00051 1.86562 A48 2.21922 0.00001 0.00000 -0.00092 -0.00093 2.21830 A49 1.90294 -0.00003 0.00000 -0.00078 -0.00078 1.90216 A50 1.99516 0.00001 0.00000 -0.00076 -0.00076 1.99440 A51 1.05375 0.00001 0.00000 0.00073 0.00073 1.05448 A52 1.82241 0.00000 0.00000 0.00067 0.00067 1.82309 A53 1.82269 0.00000 0.00000 0.00039 0.00039 1.82308 A54 1.86542 0.00001 0.00000 0.00013 0.00013 1.86555 A55 1.86564 0.00000 0.00000 -0.00016 -0.00016 1.86548 D1 0.00141 -0.00001 0.00000 -0.00179 -0.00179 -0.00038 D2 -2.89930 -0.00001 0.00000 -0.00096 -0.00096 -2.90026 D3 2.90077 -0.00001 0.00000 -0.00093 -0.00093 2.89985 D4 0.00006 0.00000 0.00000 -0.00010 -0.00010 -0.00003 D5 -0.60252 0.00001 0.00000 0.00186 0.00186 -0.60066 D6 2.99728 -0.00001 0.00000 -0.00120 -0.00120 2.99607 D7 1.13896 0.00001 0.00000 -0.00015 -0.00015 1.13881 D8 2.78258 0.00000 0.00000 0.00098 0.00098 2.78356 D9 0.09919 -0.00001 0.00000 -0.00209 -0.00209 0.09710 D10 -1.75913 0.00001 0.00000 -0.00103 -0.00103 -1.76016 D11 0.59950 0.00000 0.00000 0.00190 0.00190 0.60140 D12 -2.99555 0.00000 0.00000 -0.00095 -0.00095 -2.99650 D13 -1.13870 0.00001 0.00000 -0.00013 -0.00013 -1.13883 D14 -2.78423 0.00000 0.00000 0.00105 0.00105 -2.78317 D15 -0.09609 -0.00001 0.00000 -0.00179 -0.00179 -0.09789 D16 1.76077 0.00000 0.00000 -0.00098 -0.00098 1.75979 D17 -0.56737 0.00000 0.00000 -0.00232 -0.00232 -0.56970 D18 -2.74826 0.00000 0.00000 -0.00228 -0.00228 -2.75054 D19 1.53781 0.00000 0.00000 -0.00235 -0.00235 1.53546 D20 3.01173 0.00001 0.00000 0.00043 0.00043 3.01216 D21 0.83085 0.00001 0.00000 0.00047 0.00047 0.83132 D22 -1.16626 0.00001 0.00000 0.00040 0.00040 -1.16587 D23 1.22238 0.00000 0.00000 -0.00024 -0.00024 1.22214 D24 -0.95850 0.00000 0.00000 -0.00020 -0.00020 -0.95870 D25 -2.95562 0.00000 0.00000 -0.00027 -0.00027 -2.95588 D26 0.98637 0.00000 0.00000 0.00020 0.00020 0.98657 D27 -1.25628 0.00000 0.00000 0.00015 0.00015 -1.25613 D28 3.02065 -0.00001 0.00000 0.00023 0.00023 3.02088 D29 -1.13293 0.00001 0.00000 0.00028 0.00028 -1.13264 D30 2.90761 0.00000 0.00000 0.00024 0.00024 2.90785 D31 0.90135 -0.00001 0.00000 0.00032 0.00032 0.90167 D32 3.11356 0.00001 0.00000 0.00029 0.00029 3.11385 D33 0.87091 0.00000 0.00000 0.00025 0.00025 0.87116 D34 -1.13534 -0.00001 0.00000 0.00033 0.00033 -1.13502 D35 -0.00200 0.00000 0.00000 0.00239 0.00239 0.00038 D36 -2.16213 0.00000 0.00000 0.00238 0.00238 -2.15976 D37 2.08697 0.00000 0.00000 0.00253 0.00253 2.08950 D38 2.15820 -0.00001 0.00000 0.00223 0.00223 2.16044 D39 -0.00193 0.00000 0.00000 0.00222 0.00222 0.00030 D40 -2.03600 0.00000 0.00000 0.00238 0.00238 -2.03363 D41 -2.09122 0.00000 0.00000 0.00248 0.00248 -2.08874 D42 2.03184 0.00000 0.00000 0.00247 0.00247 2.03431 D43 -0.00224 0.00000 0.00000 0.00262 0.00262 0.00038 D44 1.77171 0.00000 0.00000 -0.00138 -0.00138 1.77033 D45 -0.41993 0.00001 0.00000 -0.00133 -0.00133 -0.42126 D46 -2.49170 0.00001 0.00000 -0.00148 -0.00148 -2.49318 D47 0.57120 0.00000 0.00000 -0.00229 -0.00229 0.56892 D48 -3.01246 0.00001 0.00000 0.00065 0.00065 -3.01181 D49 -1.22186 0.00000 0.00000 -0.00027 -0.00027 -1.22213 D50 2.75204 0.00000 0.00000 -0.00224 -0.00224 2.74980 D51 -0.83163 0.00001 0.00000 0.00070 0.00070 -0.83093 D52 0.95897 0.00000 0.00000 -0.00021 -0.00021 0.95876 D53 -1.53395 0.00000 0.00000 -0.00226 -0.00226 -1.53621 D54 1.16556 0.00001 0.00000 0.00068 0.00068 1.16624 D55 2.95616 0.00000 0.00000 -0.00024 -0.00024 2.95593 D56 0.42291 0.00000 0.00000 -0.00220 -0.00220 0.42071 D57 -1.76876 0.00000 0.00000 -0.00215 -0.00215 -1.77091 D58 2.49490 0.00000 0.00000 -0.00233 -0.00233 2.49256 D59 -0.98665 0.00000 0.00000 0.00017 0.00017 -0.98648 D60 1.25589 0.00000 0.00000 0.00033 0.00033 1.25623 D61 -3.02103 -0.00001 0.00000 0.00025 0.00025 -3.02078 D62 1.13242 0.00001 0.00000 0.00035 0.00035 1.13277 D63 -2.90822 0.00001 0.00000 0.00052 0.00052 -2.90771 D64 -0.90196 0.00001 0.00000 0.00044 0.00044 -0.90153 D65 -3.11408 0.00001 0.00000 0.00036 0.00036 -3.11371 D66 -0.87153 0.00001 0.00000 0.00052 0.00052 -0.87101 D67 1.13473 0.00000 0.00000 0.00044 0.00044 1.13517 D68 0.45474 -0.00001 0.00000 0.00041 0.00041 0.45515 D69 -1.26648 0.00000 0.00000 0.00018 0.00018 -1.26630 D70 -0.45606 0.00000 0.00000 0.00117 0.00117 -0.45489 D71 1.26469 0.00001 0.00000 0.00187 0.00187 1.26656 D72 -2.59547 -0.00001 0.00000 0.00020 0.00020 -2.59527 D73 2.59588 -0.00001 0.00000 -0.00073 -0.00073 2.59515 D74 -0.48359 -0.00001 0.00000 0.00057 0.00057 -0.48302 D75 -1.57543 -0.00001 0.00000 -0.00036 -0.00036 -1.57579 D76 1.57527 0.00000 0.00000 0.00054 0.00054 1.57581 D77 0.48343 -0.00001 0.00000 -0.00039 -0.00039 0.48304 D78 1.93001 0.00000 0.00000 -0.00159 -0.00159 1.92842 D79 -2.23842 0.00000 0.00000 -0.00127 -0.00127 -2.23969 D80 -0.15574 -0.00001 0.00000 -0.00143 -0.00143 -0.15717 D81 -1.92891 -0.00001 0.00000 0.00018 0.00018 -1.92873 D82 2.23912 -0.00001 0.00000 0.00037 0.00037 2.23949 D83 0.15661 -0.00001 0.00000 0.00031 0.00031 0.15693 D84 0.00004 -0.00001 0.00000 -0.00007 -0.00007 -0.00003 D85 1.76304 0.00001 0.00000 0.00341 0.00341 1.76645 D86 -2.00892 -0.00002 0.00000 -0.00101 -0.00101 -2.00993 D87 -1.76849 0.00002 0.00000 0.00343 0.00343 -1.76506 D88 -0.00549 0.00003 0.00000 0.00691 0.00691 0.00142 D89 2.50573 0.00001 0.00000 0.00249 0.00249 2.50822 D90 2.01040 -0.00001 0.00000 -0.00089 -0.00089 2.00951 D91 -2.50979 0.00001 0.00000 0.00260 0.00259 -2.50719 D92 0.00143 -0.00002 0.00000 -0.00183 -0.00183 -0.00039 D93 1.91142 0.00001 0.00000 -0.00058 -0.00058 1.91085 D94 -0.09869 0.00002 0.00000 0.00091 0.00091 -0.09778 D95 -2.69247 -0.00001 0.00000 -0.00301 -0.00301 -2.69548 D96 -1.91133 0.00001 0.00000 0.00048 0.00048 -1.91084 D97 0.09640 0.00001 0.00000 0.00200 0.00200 0.09841 D98 2.69636 -0.00001 0.00000 -0.00186 -0.00186 2.69450 Item Value Threshold Converged? Maximum Force 0.000053 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.003359 0.001800 NO RMS Displacement 0.000809 0.001200 YES Predicted change in Energy=-5.209729D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.366539 -0.201672 0.045007 2 6 0 -2.367398 1.206078 0.046525 3 6 0 -3.310061 1.865216 0.820967 4 6 0 -3.755595 1.278072 2.144758 5 6 0 -3.754663 -0.280097 2.143083 6 6 0 -3.307939 -0.863817 0.818249 7 1 0 -1.800928 -0.741015 -0.712356 8 1 0 -1.802437 1.747771 -0.709631 9 1 0 -3.412942 2.945448 0.728250 10 1 0 -4.738580 1.681622 2.411379 11 1 0 -4.737262 -0.685402 2.408545 12 1 0 -3.409753 -1.943915 0.722912 13 1 0 -3.064772 -0.643320 2.917481 14 1 0 -3.065858 1.640478 2.919655 15 6 0 -6.917134 0.498788 1.038698 16 6 0 -5.225062 -0.193452 -0.295218 17 6 0 -5.225420 1.195763 -0.293451 18 1 0 -6.750562 0.497558 2.124652 19 1 0 -4.944679 -0.842498 -1.107991 20 1 0 -4.946429 1.846683 -1.105251 21 1 0 -7.993723 0.498476 0.822834 22 8 0 -6.308859 1.647704 0.456412 23 8 0 -6.307735 -0.648227 0.453756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407751 0.000000 3 C 2.400912 1.386664 0.000000 4 C 2.920287 2.516914 1.515144 0.000000 5 C 2.516935 2.920407 2.558912 1.558170 0.000000 6 C 1.386569 2.400967 2.729036 2.558850 1.515083 7 H 1.088304 2.165169 3.379498 4.007560 3.490424 8 H 2.165183 1.088294 2.151617 3.490413 4.007669 9 H 3.386169 2.140869 1.089073 2.214509 3.538737 10 H 3.843579 3.382482 2.145643 1.095536 2.210977 11 H 3.382401 3.843578 3.326103 2.210991 1.095556 12 H 2.140855 3.386216 3.811698 3.538708 2.214530 13 H 2.988928 3.485540 3.278458 2.183136 1.098896 14 H 3.485136 2.988550 2.124767 1.098882 2.183146 15 C 4.710199 4.710070 3.863355 3.438892 3.439121 16 C 2.878710 3.200267 3.025098 3.205963 2.848665 17 C 3.200091 2.878190 2.314886 2.848161 3.205930 18 H 4.902398 4.902320 3.925193 3.095066 3.095238 19 H 2.896008 3.488831 3.704669 4.060925 3.507408 20 H 3.489223 2.896266 2.527521 3.507701 4.061425 21 H 5.723672 5.723538 4.879003 4.507436 4.507645 22 O 4.373938 3.987249 3.028697 3.083228 3.617346 23 O 3.987419 4.373847 3.929160 3.617117 3.083428 6 7 8 9 10 6 C 0.000000 7 H 2.151491 0.000000 8 H 3.379548 2.488788 0.000000 9 H 3.811775 4.273633 2.468939 0.000000 10 H 3.326269 4.925109 4.285559 2.487468 0.000000 11 H 2.145656 4.285461 4.925094 4.214295 2.367026 12 H 1.089067 2.468862 4.273662 4.889367 4.214407 13 H 2.124741 3.844809 4.524019 4.218199 2.909146 14 H 3.278111 4.523612 3.844407 2.574038 1.748725 15 C 3.864141 5.547870 5.547678 4.285076 2.833628 16 C 2.316152 3.492638 3.956570 3.766159 3.328399 17 C 3.025638 3.956481 3.492096 2.718519 2.790910 18 H 3.925772 5.837941 5.837820 4.368273 2.352083 19 H 2.527800 3.170173 4.091682 4.479568 4.335854 20 H 3.705579 4.092031 3.170328 2.630702 3.526632 21 H 4.879799 6.499527 6.499323 5.194244 3.810415 22 O 3.929910 5.233874 4.655911 3.185022 2.507752 23 O 3.029540 4.656151 5.233736 4.622735 3.423848 11 12 13 14 15 11 H 0.000000 12 H 2.487468 0.000000 13 H 1.748716 2.574237 0.000000 14 H 2.909389 4.218036 2.283799 0.000000 15 C 2.833837 4.285819 4.435643 4.435514 0.000000 16 C 2.791111 2.719569 3.897521 4.284959 2.263104 17 C 3.328343 3.766593 4.284940 3.896862 2.263247 18 H 2.352311 4.368830 3.938938 3.938952 1.098656 19 H 3.526149 2.630841 4.447263 5.090882 3.209034 20 H 4.336124 4.480199 5.091475 4.447352 3.208896 21 H 3.810589 5.195002 5.475929 5.475827 1.098017 22 O 3.424051 4.623372 4.672232 4.072429 1.424452 23 O 2.507782 3.185837 4.072687 4.672109 1.424489 16 17 18 19 20 16 C 0.000000 17 C 1.389217 0.000000 18 H 2.942859 2.942919 0.000000 19 H 1.077253 2.212872 3.937886 0.000000 20 H 2.212677 1.077289 3.937933 2.689183 0.000000 21 H 3.065011 3.065257 1.800050 3.850060 3.849828 22 O 2.264823 1.392977 2.073877 3.241829 2.081971 23 O 1.392826 2.264956 2.073841 2.081998 3.241641 21 22 23 21 H 0.000000 22 O 2.072138 0.000000 23 O 2.072125 2.295934 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.109708 -0.703291 -0.727147 2 6 0 2.109425 0.704460 -0.726574 3 6 0 1.193544 1.364497 0.078627 4 6 0 0.792489 0.778426 1.417036 5 6 0 0.792783 -0.779743 1.416408 6 6 0 1.194554 -1.364539 0.077725 7 1 0 2.649369 -1.243372 -1.502701 8 1 0 2.648881 1.245416 -1.501647 9 1 0 1.088010 2.444705 -0.011330 10 1 0 -0.180839 1.182547 1.716233 11 1 0 -0.180500 -1.184479 1.714992 12 1 0 1.089194 -2.444661 -0.013394 13 1 0 1.508151 -1.142714 2.167456 14 1 0 1.507991 1.141085 2.168088 15 6 0 -2.404695 -0.000354 0.418290 16 6 0 -0.758623 -0.694169 -0.971208 17 6 0 -0.758404 0.695047 -0.970389 18 1 0 -2.201756 -0.000914 1.498040 19 1 0 -0.505931 -1.343877 -1.792488 20 1 0 -0.506583 1.345305 -1.791549 21 1 0 -3.487925 -0.000386 0.238695 22 8 0 -1.815885 1.147926 -0.184884 23 8 0 -1.815708 -1.148008 -0.185991 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9101012 1.0126717 0.9486044 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 650.5227070145 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 2\pth115-ex2-endo-ts-b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001128 0.000025 -0.000268 Ang= -0.13 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) = -500.488668937 A.U. after 8 cycles NFock= 8 Conv=0.62D-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 0.000024851 0.000009839 -0.000008308 2 6 -0.000019848 -0.000002428 0.000009378 3 6 0.000017231 -0.000010798 0.000001112 4 6 0.000001401 0.000003984 -0.000001812 5 6 0.000003713 0.000000363 0.000018124 6 6 -0.000036491 -0.000004667 -0.000006537 7 1 0.000000185 0.000001345 0.000000162 8 1 -0.000001491 0.000000120 -0.000001964 9 1 -0.000005077 -0.000001027 -0.000004781 10 1 -0.000010708 0.000002288 -0.000005078 11 1 -0.000002851 -0.000001651 -0.000014471 12 1 0.000010120 -0.000001752 0.000002358 13 1 -0.000004182 0.000001018 0.000001509 14 1 0.000000002 0.000000405 0.000001007 15 6 0.000017106 0.000004986 -0.000011076 16 6 0.000045408 -0.000020986 0.000018698 17 6 -0.000033082 0.000013374 -0.000006116 18 1 0.000010554 0.000000674 -0.000000395 19 1 -0.000010336 -0.000000489 -0.000009744 20 1 0.000006178 -0.000001671 0.000005323 21 1 0.000000406 0.000002942 -0.000000192 22 8 -0.000000490 -0.000016825 0.000012405 23 8 -0.000012598 0.000020955 0.000000399 ------------------------------------------------------------------- Cartesian Forces: Max 0.000045408 RMS 0.000012058 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000019184 RMS 0.000003780 Search for a saddle point. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.03892 0.00088 0.00130 0.00219 0.00481 Eigenvalues --- 0.00513 0.01369 0.01410 0.01472 0.01492 Eigenvalues --- 0.01790 0.01989 0.02300 0.02351 0.02528 Eigenvalues --- 0.02901 0.03114 0.03312 0.03336 0.03731 Eigenvalues --- 0.04110 0.04285 0.04725 0.04993 0.05274 Eigenvalues --- 0.05289 0.05447 0.05461 0.06147 0.06462 Eigenvalues --- 0.08224 0.08328 0.08877 0.09341 0.11188 Eigenvalues --- 0.11770 0.12156 0.12718 0.15489 0.16202 Eigenvalues --- 0.16907 0.18905 0.23028 0.23913 0.25533 Eigenvalues --- 0.26023 0.27570 0.28228 0.29806 0.30384 Eigenvalues --- 0.30980 0.32066 0.33291 0.33988 0.35160 Eigenvalues --- 0.35189 0.36041 0.36145 0.38803 0.38925 Eigenvalues --- 0.40738 0.40981 0.43198 Eigenvectors required to have negative eigenvalues: R16 R8 D89 D91 D95 1 -0.56666 -0.56316 -0.17230 0.17097 0.14946 D98 R23 D87 D85 D5 1 -0.14818 0.13121 -0.11698 0.11511 -0.10654 RFO step: Lambda0=4.139337859D-09 Lambda=-1.26519230D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00042625 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66026 0.00000 0.00000 0.00001 0.00001 2.66027 R2 2.62024 0.00002 0.00000 0.00006 0.00006 2.62030 R3 2.05660 0.00000 0.00000 -0.00001 -0.00001 2.05659 R4 2.62042 -0.00001 0.00000 -0.00012 -0.00012 2.62029 R5 2.05658 0.00000 0.00000 0.00001 0.00001 2.05659 R6 2.86321 0.00000 0.00000 -0.00004 -0.00004 2.86317 R7 2.05805 0.00000 0.00000 -0.00001 -0.00001 2.05804 R8 4.37450 0.00000 0.00000 0.00122 0.00122 4.37572 R9 2.94451 0.00000 0.00000 0.00002 0.00002 2.94453 R10 2.07026 0.00000 0.00000 0.00002 0.00002 2.07028 R11 2.07659 0.00000 0.00000 0.00001 0.00001 2.07660 R12 2.86309 0.00001 0.00000 0.00007 0.00007 2.86316 R13 2.07030 0.00000 0.00000 -0.00002 -0.00002 2.07028 R14 2.07661 0.00000 0.00000 -0.00002 -0.00002 2.07659 R15 2.05804 0.00000 0.00000 0.00001 0.00001 2.05805 R16 4.37689 -0.00001 0.00000 -0.00073 -0.00073 4.37616 R17 4.44479 -0.00001 0.00000 -0.00334 -0.00334 4.44146 R18 4.44522 0.00000 0.00000 -0.00409 -0.00409 4.44113 R19 2.07616 0.00000 0.00000 0.00002 0.00002 2.07618 R20 2.07495 0.00000 0.00000 -0.00003 -0.00003 2.07492 R21 2.69182 -0.00002 0.00000 -0.00006 -0.00006 2.69176 R22 2.69189 -0.00001 0.00000 -0.00011 -0.00011 2.69179 R23 2.62524 0.00000 0.00000 0.00000 0.00000 2.62524 R24 2.03571 0.00000 0.00000 0.00003 0.00003 2.03575 R25 2.63206 0.00000 0.00000 0.00012 0.00012 2.63218 R26 2.03578 0.00000 0.00000 -0.00004 -0.00004 2.03575 R27 2.63234 -0.00001 0.00000 -0.00015 -0.00015 2.63220 A1 2.06750 -0.00001 0.00000 -0.00007 -0.00007 2.06742 A2 2.09053 0.00000 0.00000 0.00001 0.00001 2.09054 A3 2.09935 0.00000 0.00000 0.00003 0.00003 2.09938 A4 2.06730 0.00001 0.00000 0.00010 0.00010 2.06741 A5 2.09056 0.00000 0.00000 -0.00003 -0.00003 2.09054 A6 2.09943 0.00000 0.00000 -0.00004 -0.00004 2.09939 A7 2.09862 0.00000 0.00000 0.00012 0.00012 2.09874 A8 2.08077 0.00000 0.00000 0.00005 0.00005 2.08082 A9 1.72758 0.00000 0.00000 -0.00019 -0.00019 1.72739 A10 2.01637 0.00000 0.00000 0.00005 0.00005 2.01642 A11 1.63609 0.00000 0.00000 -0.00026 -0.00026 1.63583 A12 1.73929 0.00000 0.00000 -0.00007 -0.00007 1.73923 A13 1.96752 0.00000 0.00000 0.00001 0.00001 1.96753 A14 1.91106 0.00000 0.00000 -0.00004 -0.00004 1.91102 A15 1.87941 0.00000 0.00000 0.00002 0.00002 1.87943 A16 1.94890 0.00000 0.00000 0.00001 0.00001 1.94891 A17 1.90729 0.00000 0.00000 -0.00001 -0.00001 1.90728 A18 1.84428 0.00000 0.00000 0.00001 0.00001 1.84428 A19 1.96751 0.00000 0.00000 0.00000 0.00000 1.96751 A20 1.94890 0.00000 0.00000 0.00003 0.00003 1.94893 A21 1.90726 0.00000 0.00000 0.00003 0.00003 1.90729 A22 1.91113 0.00000 0.00000 -0.00016 -0.00016 1.91096 A23 1.87943 0.00000 0.00000 0.00007 0.00007 1.87951 A24 1.84423 0.00000 0.00000 0.00004 0.00004 1.84427 A25 2.09884 0.00000 0.00000 -0.00002 -0.00002 2.09881 A26 2.08090 0.00000 0.00000 -0.00009 -0.00009 2.08081 A27 1.72710 0.00000 0.00000 0.00022 0.00022 1.72732 A28 2.01649 0.00000 0.00000 -0.00006 -0.00006 2.01643 A29 1.63565 0.00000 0.00000 0.00000 0.00000 1.63566 A30 1.73917 0.00000 0.00000 0.00015 0.00015 1.73933 A31 2.15606 0.00000 0.00000 -0.00041 -0.00041 2.15565 A32 2.15597 0.00000 0.00000 -0.00014 -0.00014 2.15583 A33 1.92088 0.00000 0.00000 0.00002 0.00002 1.92090 A34 1.91794 0.00000 0.00000 -0.00005 -0.00005 1.91789 A35 1.91784 0.00000 0.00000 0.00005 0.00005 1.91789 A36 1.91618 0.00000 0.00000 -0.00002 -0.00002 1.91615 A37 1.91611 0.00000 0.00000 0.00003 0.00003 1.91615 A38 1.87436 0.00000 0.00000 -0.00003 -0.00003 1.87432 A39 1.86401 0.00000 0.00000 0.00025 0.00025 1.86427 A40 1.54369 0.00000 0.00000 0.00044 0.00044 1.54413 A41 1.86543 0.00001 0.00000 0.00014 0.00014 1.86557 A42 2.21871 0.00000 0.00000 -0.00016 -0.00016 2.21855 A43 1.90247 -0.00001 0.00000 -0.00020 -0.00020 1.90227 A44 1.99469 0.00000 0.00000 -0.00015 -0.00015 1.99454 A45 1.86460 0.00000 0.00000 -0.00028 -0.00028 1.86432 A46 1.54455 0.00000 0.00000 -0.00036 -0.00036 1.54419 A47 1.86562 0.00000 0.00000 -0.00010 -0.00010 1.86551 A48 2.21830 0.00000 0.00000 0.00021 0.00021 2.21850 A49 1.90216 0.00000 0.00000 0.00013 0.00013 1.90228 A50 1.99440 0.00000 0.00000 0.00012 0.00012 1.99452 A51 1.05448 0.00000 0.00000 0.00100 0.00100 1.05548 A52 1.82309 0.00000 0.00000 0.00083 0.00083 1.82391 A53 1.82308 0.00000 0.00000 0.00071 0.00071 1.82380 A54 1.86555 0.00000 0.00000 -0.00009 -0.00009 1.86545 A55 1.86548 0.00000 0.00000 -0.00002 -0.00002 1.86546 D1 -0.00038 0.00000 0.00000 0.00038 0.00038 0.00000 D2 -2.90026 0.00000 0.00000 0.00020 0.00020 -2.90006 D3 2.89985 0.00000 0.00000 0.00024 0.00024 2.90009 D4 -0.00003 0.00000 0.00000 0.00006 0.00006 0.00003 D5 -0.60066 0.00000 0.00000 -0.00019 -0.00019 -0.60085 D6 2.99607 0.00000 0.00000 0.00024 0.00024 2.99631 D7 1.13881 0.00000 0.00000 -0.00005 -0.00005 1.13876 D8 2.78356 0.00000 0.00000 -0.00005 -0.00005 2.78351 D9 0.09710 0.00000 0.00000 0.00039 0.00039 0.09749 D10 -1.76016 0.00000 0.00000 0.00009 0.00009 -1.76007 D11 0.60140 0.00000 0.00000 -0.00044 -0.00044 0.60096 D12 -2.99650 0.00000 0.00000 0.00013 0.00013 -2.99637 D13 -1.13883 0.00000 0.00000 -0.00005 -0.00005 -1.13888 D14 -2.78317 0.00000 0.00000 -0.00025 -0.00025 -2.78343 D15 -0.09789 0.00000 0.00000 0.00032 0.00032 -0.09757 D16 1.75979 0.00000 0.00000 0.00014 0.00014 1.75992 D17 -0.56970 0.00000 0.00000 0.00033 0.00033 -0.56937 D18 -2.75054 0.00000 0.00000 0.00034 0.00034 -2.75020 D19 1.53546 0.00000 0.00000 0.00034 0.00034 1.53580 D20 3.01216 0.00000 0.00000 -0.00023 -0.00023 3.01193 D21 0.83132 0.00000 0.00000 -0.00022 -0.00022 0.83110 D22 -1.16587 0.00000 0.00000 -0.00022 -0.00022 -1.16608 D23 1.22214 0.00000 0.00000 -0.00003 -0.00003 1.22211 D24 -0.95870 0.00000 0.00000 -0.00002 -0.00002 -0.95872 D25 -2.95588 0.00000 0.00000 -0.00002 -0.00002 -2.95591 D26 0.98657 0.00000 0.00000 -0.00003 -0.00003 0.98653 D27 -1.25613 0.00000 0.00000 -0.00007 -0.00007 -1.25619 D28 3.02088 0.00000 0.00000 -0.00007 -0.00007 3.02081 D29 -1.13264 0.00000 0.00000 -0.00007 -0.00007 -1.13271 D30 2.90785 0.00000 0.00000 -0.00011 -0.00011 2.90774 D31 0.90167 0.00000 0.00000 -0.00011 -0.00011 0.90156 D32 3.11385 0.00000 0.00000 -0.00005 -0.00005 3.11380 D33 0.87116 0.00000 0.00000 -0.00009 -0.00009 0.87107 D34 -1.13502 0.00000 0.00000 -0.00009 -0.00009 -1.13511 D35 0.00038 0.00000 0.00000 -0.00015 -0.00015 0.00023 D36 -2.15976 0.00000 0.00000 0.00004 0.00004 -2.15971 D37 2.08950 0.00000 0.00000 -0.00004 -0.00004 2.08946 D38 2.16044 0.00000 0.00000 -0.00019 -0.00019 2.16025 D39 0.00030 0.00000 0.00000 0.00001 0.00001 0.00031 D40 -2.03363 0.00000 0.00000 -0.00008 -0.00008 -2.03370 D41 -2.08874 0.00000 0.00000 -0.00018 -0.00018 -2.08892 D42 2.03431 0.00000 0.00000 0.00001 0.00001 2.03432 D43 0.00038 0.00000 0.00000 -0.00007 -0.00007 0.00031 D44 1.77033 0.00000 0.00000 0.00080 0.00080 1.77113 D45 -0.42126 0.00000 0.00000 0.00081 0.00081 -0.42045 D46 -2.49318 0.00000 0.00000 0.00081 0.00081 -2.49237 D47 0.56892 0.00000 0.00000 0.00009 0.00009 0.56900 D48 -3.01181 0.00000 0.00000 -0.00034 -0.00034 -3.01215 D49 -1.22213 0.00000 0.00000 -0.00017 -0.00017 -1.22230 D50 2.74980 0.00000 0.00000 0.00000 0.00000 2.74980 D51 -0.83093 0.00000 0.00000 -0.00043 -0.00043 -0.83135 D52 0.95876 0.00000 0.00000 -0.00026 -0.00026 0.95850 D53 -1.53621 0.00000 0.00000 0.00000 0.00000 -1.53621 D54 1.16624 0.00000 0.00000 -0.00042 -0.00042 1.16582 D55 2.95593 0.00000 0.00000 -0.00026 -0.00026 2.95567 D56 0.42071 0.00000 0.00000 -0.00067 -0.00067 0.42004 D57 -1.77091 0.00000 0.00000 -0.00057 -0.00057 -1.77148 D58 2.49256 0.00000 0.00000 -0.00059 -0.00059 2.49197 D59 -0.98648 0.00000 0.00000 0.00000 0.00000 -0.98647 D60 1.25623 0.00000 0.00000 0.00004 0.00004 1.25627 D61 -3.02078 0.00001 0.00000 0.00004 0.00004 -3.02073 D62 1.13277 0.00000 0.00000 0.00002 0.00002 1.13279 D63 -2.90771 0.00000 0.00000 0.00006 0.00006 -2.90765 D64 -0.90153 0.00000 0.00000 0.00006 0.00006 -0.90147 D65 -3.11371 0.00000 0.00000 -0.00001 -0.00001 -3.11373 D66 -0.87101 0.00000 0.00000 0.00002 0.00002 -0.87099 D67 1.13517 0.00001 0.00000 0.00002 0.00002 1.13520 D68 0.45515 0.00000 0.00000 -0.00071 -0.00071 0.45443 D69 -1.26630 0.00000 0.00000 -0.00127 -0.00128 -1.26757 D70 -0.45489 0.00000 0.00000 0.00063 0.00063 -0.45426 D71 1.26656 0.00000 0.00000 0.00138 0.00138 1.26795 D72 -2.59527 0.00000 0.00000 0.00070 0.00070 -2.59456 D73 2.59515 0.00000 0.00000 -0.00058 -0.00058 2.59457 D74 -0.48302 0.00000 0.00000 0.00066 0.00066 -0.48236 D75 -1.57579 0.00000 0.00000 -0.00062 -0.00063 -1.57641 D76 1.57581 0.00001 0.00000 0.00062 0.00062 1.57643 D77 0.48304 0.00000 0.00000 -0.00067 -0.00067 0.48238 D78 1.92842 0.00000 0.00000 -0.00106 -0.00106 1.92736 D79 -2.23969 0.00000 0.00000 -0.00108 -0.00108 -2.24077 D80 -0.15717 0.00000 0.00000 -0.00107 -0.00107 -0.15824 D81 -1.92873 0.00000 0.00000 0.00137 0.00137 -1.92735 D82 2.23949 0.00000 0.00000 0.00129 0.00129 2.24078 D83 0.15693 0.00000 0.00000 0.00132 0.00132 0.15825 D84 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00002 D85 1.76645 0.00000 0.00000 -0.00060 -0.00060 1.76586 D86 -2.00993 0.00000 0.00000 0.00021 0.00021 -2.00972 D87 -1.76506 0.00000 0.00000 -0.00072 -0.00072 -1.76578 D88 0.00142 -0.00001 0.00000 -0.00132 -0.00132 0.00010 D89 2.50822 0.00000 0.00000 -0.00051 -0.00051 2.50770 D90 2.00951 0.00001 0.00000 0.00020 0.00020 2.00971 D91 -2.50719 0.00000 0.00000 -0.00040 -0.00041 -2.50760 D92 -0.00039 0.00001 0.00000 0.00041 0.00041 0.00001 D93 1.91085 0.00000 0.00000 -0.00080 -0.00080 1.91005 D94 -0.09778 0.00000 0.00000 -0.00107 -0.00107 -0.09884 D95 -2.69548 0.00000 0.00000 -0.00028 -0.00028 -2.69576 D96 -1.91084 0.00000 0.00000 0.00073 0.00073 -1.91011 D97 0.09841 0.00000 0.00000 0.00042 0.00042 0.09883 D98 2.69450 0.00000 0.00000 0.00115 0.00115 2.69565 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.003371 0.001800 NO RMS Displacement 0.000426 0.001200 YES Predicted change in Energy=-6.118881D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.366498 -0.201658 0.045119 2 6 0 -2.367351 1.206097 0.046649 3 6 0 -3.309856 1.865326 0.821089 4 6 0 -3.755868 1.278161 2.144686 5 6 0 -3.755095 -0.280017 2.142935 6 6 0 -3.308196 -0.863734 0.818118 7 1 0 -1.800771 -0.741004 -0.712148 8 1 0 -1.802297 1.747773 -0.709456 9 1 0 -3.412785 2.945541 0.728268 10 1 0 -4.738913 1.681814 2.410977 11 1 0 -4.737811 -0.685259 2.408014 12 1 0 -3.409822 -1.943863 0.722889 13 1 0 -3.065471 -0.643374 2.917494 14 1 0 -3.066360 1.640452 2.919847 15 6 0 -6.916585 0.498665 1.039026 16 6 0 -5.224913 -0.193581 -0.295370 17 6 0 -5.225633 1.195636 -0.293807 18 1 0 -6.748779 0.497526 2.124802 19 1 0 -4.944828 -0.842544 -1.108335 20 1 0 -4.946290 1.846676 -1.105365 21 1 0 -7.993396 0.498348 0.824362 22 8 0 -6.308999 1.647547 0.456034 23 8 0 -6.307815 -0.648285 0.453439 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407756 0.000000 3 C 2.400933 1.386599 0.000000 4 C 2.920342 2.516929 1.515123 0.000000 5 C 2.516977 2.920408 2.558909 1.558179 0.000000 6 C 1.386602 2.400948 2.729062 2.558888 1.515119 7 H 1.088299 2.165177 3.379514 4.007609 3.490471 8 H 2.165176 1.088299 2.151540 3.490430 4.007679 9 H 3.386188 2.140841 1.089070 2.214521 3.538741 10 H 3.843580 3.382404 2.145606 1.095547 2.211001 11 H 3.382347 3.843482 3.326089 2.211011 1.095545 12 H 2.140835 3.386191 3.811766 3.538742 2.214526 13 H 2.989015 3.485636 3.278447 2.183157 1.098886 14 H 3.485290 2.988736 2.124770 1.098887 2.183152 15 C 4.709734 4.709650 3.863127 3.438056 3.438020 16 C 2.878633 3.200271 3.025396 3.205931 2.848363 17 C 3.200305 2.878505 2.315530 2.848380 3.205893 18 H 4.900849 4.900786 3.923867 3.093105 3.093064 19 H 2.896373 3.489170 3.705182 4.061177 3.507515 20 H 3.489214 2.896275 2.527744 3.507584 4.061186 21 H 5.723566 5.723472 4.878953 4.506441 4.506405 22 O 4.373983 3.987363 3.029117 3.083257 3.617122 23 O 3.987503 4.373953 3.929525 3.617174 3.083245 6 7 8 9 10 6 C 0.000000 7 H 2.151536 0.000000 8 H 3.379524 2.488779 0.000000 9 H 3.811769 4.273641 2.468881 0.000000 10 H 3.326254 4.925103 4.285461 2.487395 0.000000 11 H 2.145559 4.285408 4.924988 4.214256 2.367075 12 H 1.089071 2.468855 4.273631 4.889408 4.214458 13 H 2.124818 3.844905 4.524153 4.218252 2.909204 14 H 3.278216 4.523764 3.844635 2.574158 1.748741 15 C 3.863341 5.547517 5.547379 4.284903 2.832728 16 C 2.315764 3.492581 3.956592 3.766395 3.328306 17 C 3.025549 3.956673 3.492398 2.719048 2.790901 18 H 3.924037 5.836525 5.836422 4.367143 2.350318 19 H 2.527891 3.170548 4.091986 4.479939 4.335936 20 H 3.705329 4.092066 3.170366 2.630847 3.526308 21 H 4.879181 6.499651 6.499490 5.194226 3.809147 22 O 3.929689 5.233923 4.656048 3.185429 2.507618 23 O 3.029377 4.656247 5.233843 4.623020 3.423853 11 12 13 14 15 11 H 0.000000 12 H 2.487426 0.000000 13 H 1.748727 2.574129 0.000000 14 H 2.909408 4.218046 2.283828 0.000000 15 C 2.832465 4.285239 4.434408 4.434569 0.000000 16 C 2.790574 2.719355 3.897178 4.284933 2.263090 17 C 3.327999 3.766602 4.284940 3.897165 2.263081 18 H 2.350145 4.367422 3.936594 3.936824 1.098668 19 H 3.525948 2.631070 4.447353 5.091186 3.209023 20 H 4.335665 4.480116 5.091289 4.447359 3.208989 21 H 3.808899 5.194598 5.474411 5.474591 1.097999 22 O 3.423572 4.623275 4.672000 4.072486 1.424420 23 O 2.507318 3.185827 4.072393 4.672101 1.424432 16 17 18 19 20 16 C 0.000000 17 C 1.389218 0.000000 18 H 2.942284 2.942279 0.000000 19 H 1.077271 2.212800 3.937411 0.000000 20 H 2.212775 1.077270 3.937404 2.689222 0.000000 21 H 3.065464 3.065457 1.800061 3.850594 3.850544 22 O 2.264863 1.392900 2.073823 3.241723 2.081969 23 O 1.392892 2.264849 2.073834 2.081972 3.241674 21 22 23 21 H 0.000000 22 O 2.072080 0.000000 23 O 2.072085 2.295834 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.109710 -0.703730 -0.726729 2 6 0 2.109584 0.704027 -0.726620 3 6 0 1.193929 1.364524 0.078349 4 6 0 0.792329 0.778929 1.416779 5 6 0 0.792296 -0.779251 1.416607 6 6 0 1.194181 -1.364538 0.078133 7 1 0 2.649434 -1.244133 -1.502008 8 1 0 2.649192 1.244646 -1.501829 9 1 0 1.088460 2.444697 -0.012076 10 1 0 -0.181027 1.183356 1.715511 11 1 0 -0.181160 -1.183719 1.714949 12 1 0 1.088897 -2.444711 -0.012518 13 1 0 1.507363 -1.142177 2.167948 14 1 0 1.507649 1.141651 2.167979 15 6 0 -2.404104 -0.000064 0.418668 16 6 0 -0.758520 -0.694529 -0.971061 17 6 0 -0.758522 0.694689 -0.970905 18 1 0 -2.199936 -0.000189 1.498199 19 1 0 -0.506201 -1.344459 -1.792304 20 1 0 -0.506274 1.344763 -1.792054 21 1 0 -3.487515 -0.000044 0.240280 22 8 0 -1.815884 1.147915 -0.185578 23 8 0 -1.815888 -1.147918 -0.185848 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100651 1.0127364 0.9486774 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 650.5330519572 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 2\pth115-ex2-endo-ts-b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000174 0.000021 0.000044 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) = -500.488668995 A.U. after 7 cycles NFock= 7 Conv=0.71D-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 -0.000004365 -0.000003423 0.000005833 2 6 0.000002925 0.000001209 -0.000001192 3 6 -0.000000726 0.000000833 0.000002896 4 6 -0.000000331 -0.000001028 0.000002219 5 6 -0.000001087 0.000000342 -0.000002139 6 6 0.000005816 0.000002837 -0.000000915 7 1 -0.000000854 -0.000000013 -0.000000670 8 1 -0.000000759 -0.000000247 -0.000000388 9 1 0.000000371 -0.000000048 -0.000001802 10 1 0.000000498 0.000001171 -0.000001091 11 1 -0.000001021 -0.000000873 0.000002523 12 1 -0.000001823 0.000000405 -0.000001714 13 1 0.000001802 -0.000000612 -0.000000119 14 1 -0.000001052 0.000000322 0.000001356 15 6 -0.000007236 -0.000002282 0.000003071 16 6 -0.000002883 0.000002999 -0.000004919 17 6 0.000005942 -0.000000626 -0.000002587 18 1 0.000000972 -0.000000598 -0.000000506 19 1 0.000001665 0.000000255 0.000001485 20 1 0.000001534 0.000001268 0.000000515 21 1 0.000000352 -0.000000456 -0.000000367 22 8 0.000000129 0.000007024 -0.000003745 23 8 0.000000129 -0.000008457 0.000002256 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008457 RMS 0.000002616 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007609 RMS 0.000001138 Search for a saddle point. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03879 0.00088 0.00114 0.00219 0.00483 Eigenvalues --- 0.00515 0.01369 0.01410 0.01473 0.01492 Eigenvalues --- 0.01785 0.01989 0.02301 0.02349 0.02529 Eigenvalues --- 0.02899 0.03115 0.03309 0.03336 0.03731 Eigenvalues --- 0.04110 0.04285 0.04725 0.04989 0.05274 Eigenvalues --- 0.05289 0.05447 0.05457 0.06143 0.06462 Eigenvalues --- 0.08224 0.08329 0.08879 0.09347 0.11188 Eigenvalues --- 0.11770 0.12156 0.12718 0.15488 0.16203 Eigenvalues --- 0.16907 0.18912 0.23046 0.23913 0.25533 Eigenvalues --- 0.26023 0.27572 0.28228 0.29806 0.30384 Eigenvalues --- 0.30980 0.32066 0.33293 0.33993 0.35160 Eigenvalues --- 0.35189 0.36041 0.36145 0.38803 0.38925 Eigenvalues --- 0.40738 0.40984 0.43198 Eigenvectors required to have negative eigenvalues: R16 R8 D89 D91 D95 1 -0.56648 -0.56357 -0.17184 0.17065 0.15020 D98 R23 D87 D85 D5 1 -0.14896 0.13107 -0.11697 0.11491 -0.10696 RFO step: Lambda0=1.069079235D-10 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00007174 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66027 0.00000 0.00000 0.00000 0.00000 2.66027 R2 2.62030 -0.00001 0.00000 0.00000 0.00000 2.62029 R3 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R4 2.62029 0.00000 0.00000 0.00001 0.00001 2.62030 R5 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R6 2.86317 0.00000 0.00000 0.00000 0.00000 2.86316 R7 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R8 4.37572 0.00000 0.00000 0.00011 0.00011 4.37583 R9 2.94453 0.00000 0.00000 0.00000 0.00000 2.94454 R10 2.07028 0.00000 0.00000 0.00000 0.00000 2.07028 R11 2.07660 0.00000 0.00000 0.00000 0.00000 2.07660 R12 2.86316 0.00000 0.00000 0.00000 0.00000 2.86316 R13 2.07028 0.00000 0.00000 0.00000 0.00000 2.07028 R14 2.07659 0.00000 0.00000 0.00000 0.00000 2.07660 R15 2.05805 0.00000 0.00000 0.00000 0.00000 2.05804 R16 4.37616 0.00000 0.00000 -0.00020 -0.00020 4.37596 R17 4.44146 0.00000 0.00000 -0.00031 -0.00031 4.44115 R18 4.44113 0.00000 0.00000 0.00009 0.00009 4.44122 R19 2.07618 0.00000 0.00000 0.00000 0.00000 2.07618 R20 2.07492 0.00000 0.00000 -0.00001 -0.00001 2.07491 R21 2.69176 0.00001 0.00000 0.00004 0.00004 2.69180 R22 2.69179 0.00000 0.00000 0.00001 0.00001 2.69179 R23 2.62524 0.00000 0.00000 0.00001 0.00001 2.62525 R24 2.03575 0.00000 0.00000 0.00000 0.00000 2.03574 R25 2.63218 0.00000 0.00000 0.00002 0.00002 2.63220 R26 2.03575 0.00000 0.00000 0.00000 0.00000 2.03575 R27 2.63220 0.00000 0.00000 0.00000 0.00000 2.63220 A1 2.06742 0.00000 0.00000 -0.00001 -0.00001 2.06741 A2 2.09054 0.00000 0.00000 -0.00001 -0.00001 2.09053 A3 2.09938 0.00000 0.00000 0.00000 0.00000 2.09938 A4 2.06741 0.00000 0.00000 0.00000 0.00000 2.06741 A5 2.09054 0.00000 0.00000 0.00000 0.00000 2.09054 A6 2.09939 0.00000 0.00000 -0.00001 -0.00001 2.09938 A7 2.09874 0.00000 0.00000 0.00003 0.00003 2.09877 A8 2.08082 0.00000 0.00000 -0.00001 -0.00001 2.08081 A9 1.72739 0.00000 0.00000 -0.00004 -0.00004 1.72735 A10 2.01642 0.00000 0.00000 0.00002 0.00002 2.01644 A11 1.63583 0.00000 0.00000 -0.00004 -0.00004 1.63579 A12 1.73923 0.00000 0.00000 0.00001 0.00001 1.73923 A13 1.96753 0.00000 0.00000 -0.00002 -0.00002 1.96752 A14 1.91102 0.00000 0.00000 -0.00002 -0.00002 1.91100 A15 1.87943 0.00000 0.00000 0.00004 0.00004 1.87947 A16 1.94891 0.00000 0.00000 0.00002 0.00002 1.94893 A17 1.90728 0.00000 0.00000 0.00000 0.00000 1.90728 A18 1.84428 0.00000 0.00000 -0.00001 -0.00001 1.84427 A19 1.96751 0.00000 0.00000 0.00001 0.00001 1.96752 A20 1.94893 0.00000 0.00000 0.00000 0.00000 1.94893 A21 1.90729 0.00000 0.00000 -0.00001 -0.00001 1.90728 A22 1.91096 0.00000 0.00000 0.00003 0.00003 1.91100 A23 1.87951 0.00000 0.00000 -0.00004 -0.00004 1.87946 A24 1.84427 0.00000 0.00000 0.00001 0.00001 1.84428 A25 2.09881 0.00000 0.00000 -0.00004 -0.00004 2.09878 A26 2.08081 0.00000 0.00000 0.00001 0.00001 2.08082 A27 1.72732 0.00000 0.00000 0.00002 0.00002 1.72734 A28 2.01643 0.00000 0.00000 0.00000 0.00000 2.01643 A29 1.63566 0.00000 0.00000 0.00010 0.00010 1.63576 A30 1.73933 0.00000 0.00000 -0.00006 -0.00006 1.73926 A31 2.15565 0.00000 0.00000 0.00005 0.00005 2.15570 A32 2.15583 0.00000 0.00000 -0.00015 -0.00015 2.15568 A33 1.92090 0.00000 0.00000 0.00001 0.00001 1.92092 A34 1.91789 0.00000 0.00000 0.00000 0.00000 1.91789 A35 1.91789 0.00000 0.00000 -0.00001 -0.00001 1.91788 A36 1.91615 0.00000 0.00000 -0.00001 -0.00001 1.91615 A37 1.91615 0.00000 0.00000 0.00001 0.00001 1.91615 A38 1.87432 0.00000 0.00000 0.00000 0.00000 1.87432 A39 1.86427 0.00000 0.00000 0.00002 0.00002 1.86428 A40 1.54413 0.00000 0.00000 0.00001 0.00001 1.54414 A41 1.86557 0.00000 0.00000 0.00000 0.00000 1.86556 A42 2.21855 0.00000 0.00000 -0.00002 -0.00002 2.21853 A43 1.90227 0.00000 0.00000 0.00001 0.00001 1.90228 A44 1.99454 0.00000 0.00000 -0.00001 -0.00001 1.99453 A45 1.86432 0.00000 0.00000 -0.00001 -0.00001 1.86431 A46 1.54419 0.00000 0.00000 -0.00004 -0.00004 1.54415 A47 1.86551 0.00000 0.00000 0.00005 0.00005 1.86556 A48 2.21850 0.00000 0.00000 0.00002 0.00002 2.21853 A49 1.90228 0.00000 0.00000 -0.00001 -0.00001 1.90228 A50 1.99452 0.00000 0.00000 0.00000 0.00000 1.99452 A51 1.05548 0.00000 0.00000 0.00004 0.00004 1.05552 A52 1.82391 0.00000 0.00000 0.00005 0.00005 1.82396 A53 1.82380 0.00000 0.00000 0.00014 0.00014 1.82394 A54 1.86545 0.00000 0.00000 -0.00001 -0.00001 1.86545 A55 1.86546 0.00000 0.00000 -0.00002 -0.00002 1.86544 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -2.90006 0.00000 0.00000 0.00004 0.00004 -2.90002 D3 2.90009 0.00000 0.00000 -0.00005 -0.00005 2.90003 D4 0.00003 0.00000 0.00000 -0.00002 -0.00002 0.00001 D5 -0.60085 0.00000 0.00000 -0.00007 -0.00007 -0.60092 D6 2.99631 0.00000 0.00000 -0.00001 -0.00001 2.99630 D7 1.13876 0.00000 0.00000 0.00005 0.00005 1.13881 D8 2.78351 0.00000 0.00000 -0.00002 -0.00002 2.78350 D9 0.09749 0.00000 0.00000 0.00005 0.00005 0.09753 D10 -1.76007 0.00000 0.00000 0.00011 0.00011 -1.75996 D11 0.60096 0.00000 0.00000 -0.00003 -0.00003 0.60093 D12 -2.99637 0.00000 0.00000 0.00006 0.00006 -2.99631 D13 -1.13888 0.00000 0.00000 0.00004 0.00004 -1.13884 D14 -2.78343 0.00000 0.00000 -0.00007 -0.00007 -2.78349 D15 -0.09757 0.00000 0.00000 0.00002 0.00002 -0.09755 D16 1.75992 0.00000 0.00000 0.00000 0.00000 1.75992 D17 -0.56937 0.00000 0.00000 0.00014 0.00014 -0.56923 D18 -2.75020 0.00000 0.00000 0.00015 0.00015 -2.75005 D19 1.53580 0.00000 0.00000 0.00016 0.00016 1.53596 D20 3.01193 0.00000 0.00000 0.00007 0.00007 3.01200 D21 0.83110 0.00000 0.00000 0.00008 0.00008 0.83118 D22 -1.16608 0.00000 0.00000 0.00008 0.00008 -1.16600 D23 1.22211 0.00000 0.00000 0.00008 0.00008 1.22219 D24 -0.95872 0.00000 0.00000 0.00009 0.00009 -0.95863 D25 -2.95591 0.00000 0.00000 0.00009 0.00009 -2.95581 D26 0.98653 0.00000 0.00000 -0.00001 -0.00001 0.98653 D27 -1.25619 0.00000 0.00000 -0.00001 -0.00001 -1.25621 D28 3.02081 0.00000 0.00000 0.00000 0.00000 3.02081 D29 -1.13271 0.00000 0.00000 -0.00002 -0.00002 -1.13273 D30 2.90774 0.00000 0.00000 -0.00003 -0.00003 2.90772 D31 0.90156 0.00000 0.00000 -0.00001 -0.00001 0.90155 D32 3.11380 0.00000 0.00000 -0.00003 -0.00003 3.11377 D33 0.87107 0.00000 0.00000 -0.00004 -0.00004 0.87103 D34 -1.13511 0.00000 0.00000 -0.00002 -0.00002 -1.13513 D35 0.00023 0.00000 0.00000 -0.00020 -0.00020 0.00002 D36 -2.15971 0.00000 0.00000 -0.00025 -0.00025 -2.15997 D37 2.08946 0.00000 0.00000 -0.00026 -0.00026 2.08920 D38 2.16025 0.00000 0.00000 -0.00024 -0.00024 2.16001 D39 0.00031 0.00000 0.00000 -0.00028 -0.00028 0.00002 D40 -2.03370 0.00000 0.00000 -0.00029 -0.00029 -2.03399 D41 -2.08892 0.00000 0.00000 -0.00024 -0.00024 -2.08916 D42 2.03432 0.00000 0.00000 -0.00029 -0.00029 2.03403 D43 0.00031 0.00000 0.00000 -0.00029 -0.00029 0.00002 D44 1.77113 0.00000 0.00000 0.00010 0.00010 1.77123 D45 -0.42045 0.00000 0.00000 0.00013 0.00013 -0.42032 D46 -2.49237 0.00000 0.00000 0.00013 0.00013 -2.49224 D47 0.56900 0.00000 0.00000 0.00018 0.00018 0.56919 D48 -3.01215 0.00000 0.00000 0.00013 0.00013 -3.01202 D49 -1.22230 0.00000 0.00000 0.00011 0.00011 -1.22219 D50 2.74980 0.00000 0.00000 0.00021 0.00021 2.75001 D51 -0.83135 0.00000 0.00000 0.00016 0.00016 -0.83120 D52 0.95850 0.00000 0.00000 0.00014 0.00014 0.95863 D53 -1.53621 0.00000 0.00000 0.00022 0.00022 -1.53599 D54 1.16582 0.00000 0.00000 0.00016 0.00016 1.16598 D55 2.95567 0.00000 0.00000 0.00014 0.00014 2.95581 D56 0.42004 0.00000 0.00000 0.00023 0.00023 0.42027 D57 -1.77148 0.00000 0.00000 0.00019 0.00019 -1.77129 D58 2.49197 0.00000 0.00000 0.00022 0.00022 2.49219 D59 -0.98647 0.00000 0.00000 -0.00002 -0.00002 -0.98650 D60 1.25627 0.00000 0.00000 -0.00003 -0.00003 1.25624 D61 -3.02073 0.00000 0.00000 -0.00004 -0.00004 -3.02078 D62 1.13279 0.00000 0.00000 -0.00003 -0.00003 1.13276 D63 -2.90765 0.00000 0.00000 -0.00004 -0.00004 -2.90770 D64 -0.90147 0.00000 0.00000 -0.00005 -0.00005 -0.90152 D65 -3.11373 0.00000 0.00000 -0.00002 -0.00002 -3.11375 D66 -0.87099 0.00000 0.00000 -0.00003 -0.00003 -0.87102 D67 1.13520 0.00000 0.00000 -0.00004 -0.00004 1.13516 D68 0.45443 0.00000 0.00000 -0.00002 -0.00002 0.45442 D69 -1.26757 0.00000 0.00000 -0.00017 -0.00017 -1.26774 D70 -0.45426 0.00000 0.00000 -0.00013 -0.00013 -0.45439 D71 1.26795 0.00000 0.00000 -0.00015 -0.00015 1.26780 D72 -2.59456 0.00000 0.00000 0.00003 0.00003 -2.59454 D73 2.59457 0.00000 0.00000 -0.00004 -0.00004 2.59453 D74 -0.48236 0.00000 0.00000 0.00003 0.00003 -0.48233 D75 -1.57641 0.00000 0.00000 -0.00004 -0.00004 -1.57646 D76 1.57643 0.00000 0.00000 0.00002 0.00002 1.57644 D77 0.48238 0.00000 0.00000 -0.00005 -0.00005 0.48232 D78 1.92736 0.00000 0.00000 -0.00013 -0.00013 1.92723 D79 -2.24077 0.00000 0.00000 -0.00012 -0.00012 -2.24088 D80 -0.15824 0.00000 0.00000 -0.00012 -0.00012 -0.15836 D81 -1.92735 0.00000 0.00000 0.00011 0.00011 -1.92725 D82 2.24078 0.00000 0.00000 0.00009 0.00009 2.24087 D83 0.15825 0.00000 0.00000 0.00010 0.00010 0.15834 D84 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 D85 1.76586 0.00000 0.00000 -0.00006 -0.00006 1.76580 D86 -2.00972 0.00000 0.00000 -0.00004 -0.00004 -2.00976 D87 -1.76578 0.00000 0.00000 -0.00001 -0.00001 -1.76579 D88 0.00010 0.00000 0.00000 -0.00008 -0.00008 0.00002 D89 2.50770 0.00000 0.00000 -0.00006 -0.00006 2.50765 D90 2.00971 0.00000 0.00000 0.00001 0.00001 2.00973 D91 -2.50760 0.00000 0.00000 -0.00005 -0.00005 -2.50765 D92 0.00001 0.00000 0.00000 -0.00003 -0.00003 -0.00002 D93 1.91005 0.00000 0.00000 -0.00002 -0.00002 1.91003 D94 -0.09884 0.00000 0.00000 -0.00004 -0.00004 -0.09888 D95 -2.69576 0.00000 0.00000 -0.00001 -0.00001 -2.69577 D96 -1.91011 0.00000 0.00000 0.00009 0.00009 -1.91002 D97 0.09883 0.00000 0.00000 0.00009 0.00009 0.09892 D98 2.69565 0.00000 0.00000 0.00012 0.00012 2.69577 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000363 0.001800 YES RMS Displacement 0.000072 0.001200 YES Predicted change in Energy=-1.993532D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4078 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3866 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0883 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3866 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0883 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5151 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0891 -DE/DX = 0.0 ! ! R8 R(3,17) 2.3155 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5582 -DE/DX = 0.0 ! ! R10 R(4,10) 1.0955 -DE/DX = 0.0 ! ! R11 R(4,14) 1.0989 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5151 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0955 -DE/DX = 0.0 ! ! R14 R(5,13) 1.0989 -DE/DX = 0.0 ! ! R15 R(6,12) 1.0891 -DE/DX = 0.0 ! ! R16 R(6,16) 2.3158 -DE/DX = 0.0 ! ! R17 R(10,18) 2.3503 -DE/DX = 0.0 ! ! R18 R(11,18) 2.3501 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0987 -DE/DX = 0.0 ! ! R20 R(15,21) 1.098 -DE/DX = 0.0 ! ! R21 R(15,22) 1.4244 -DE/DX = 0.0 ! ! R22 R(15,23) 1.4244 -DE/DX = 0.0 ! ! R23 R(16,17) 1.3892 -DE/DX = 0.0 ! ! R24 R(16,19) 1.0773 -DE/DX = 0.0 ! ! R25 R(16,23) 1.3929 -DE/DX = 0.0 ! ! R26 R(17,20) 1.0773 -DE/DX = 0.0 ! ! R27 R(17,22) 1.3929 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.4546 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.7791 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.2856 -DE/DX = 0.0 ! ! A4 A(1,2,3) 118.4537 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.779 -DE/DX = 0.0 ! ! A6 A(3,2,8) 120.2862 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.2492 -DE/DX = 0.0 ! ! A8 A(2,3,9) 119.2225 -DE/DX = 0.0 ! ! A9 A(2,3,17) 98.9723 -DE/DX = 0.0 ! ! A10 A(4,3,9) 115.5323 -DE/DX = 0.0 ! ! A11 A(4,3,17) 93.7261 -DE/DX = 0.0 ! ! A12 A(9,3,17) 99.6503 -DE/DX = 0.0 ! ! A13 A(3,4,5) 112.7312 -DE/DX = 0.0 ! ! A14 A(3,4,10) 109.4934 -DE/DX = 0.0 ! ! A15 A(3,4,14) 107.6837 -DE/DX = 0.0 ! ! A16 A(5,4,10) 111.6642 -DE/DX = 0.0 ! ! A17 A(5,4,14) 109.2791 -DE/DX = 0.0 ! ! A18 A(10,4,14) 105.6697 -DE/DX = 0.0 ! ! A19 A(4,5,6) 112.73 -DE/DX = 0.0 ! ! A20 A(4,5,11) 111.6652 -DE/DX = 0.0 ! ! A21 A(4,5,13) 109.2796 -DE/DX = 0.0 ! ! A22 A(6,5,11) 109.4901 -DE/DX = 0.0 ! ! A23 A(6,5,13) 107.6878 -DE/DX = 0.0 ! ! A24 A(11,5,13) 105.6688 -DE/DX = 0.0 ! ! A25 A(1,6,5) 120.2531 -DE/DX = 0.0 ! ! A26 A(1,6,12) 119.2215 -DE/DX = 0.0 ! ! A27 A(1,6,16) 98.9681 -DE/DX = 0.0 ! ! A28 A(5,6,12) 115.5331 -DE/DX = 0.0 ! ! A29 A(5,6,16) 93.7162 -DE/DX = 0.0 ! ! A30 A(12,6,16) 99.656 -DE/DX = 0.0 ! ! A31 A(4,10,18) 123.5098 -DE/DX = 0.0 ! ! A32 A(5,11,18) 123.5202 -DE/DX = 0.0 ! ! A33 A(18,15,21) 110.0597 -DE/DX = 0.0 ! ! A34 A(18,15,22) 109.8871 -DE/DX = 0.0 ! ! A35 A(18,15,23) 109.8871 -DE/DX = 0.0 ! ! A36 A(21,15,22) 109.7876 -DE/DX = 0.0 ! ! A37 A(21,15,23) 109.7871 -DE/DX = 0.0 ! ! A38 A(22,15,23) 107.3907 -DE/DX = 0.0 ! ! A39 A(6,16,17) 106.8146 -DE/DX = 0.0 ! ! A40 A(6,16,19) 88.4721 -DE/DX = 0.0 ! ! A41 A(6,16,23) 106.8891 -DE/DX = 0.0 ! ! A42 A(17,16,19) 127.1136 -DE/DX = 0.0 ! ! A43 A(17,16,23) 108.9921 -DE/DX = 0.0 ! ! A44 A(19,16,23) 114.2785 -DE/DX = 0.0 ! ! A45 A(3,17,16) 106.8178 -DE/DX = 0.0 ! ! A46 A(3,17,20) 88.4758 -DE/DX = 0.0 ! ! A47 A(3,17,22) 106.8861 -DE/DX = 0.0 ! ! A48 A(16,17,20) 127.1109 -DE/DX = 0.0 ! ! A49 A(16,17,22) 108.9927 -DE/DX = 0.0 ! ! A50 A(20,17,22) 114.2777 -DE/DX = 0.0 ! ! A51 A(10,18,11) 60.4747 -DE/DX = 0.0 ! ! A52 A(10,18,15) 104.5025 -DE/DX = 0.0 ! ! A53 A(11,18,15) 104.4958 -DE/DX = 0.0 ! ! A54 A(15,22,17) 106.8826 -DE/DX = 0.0 ! ! A55 A(15,23,16) 106.8829 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0001 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -166.1614 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 166.1627 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0014 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -34.426 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 171.6762 -DE/DX = 0.0 ! ! D7 D(2,1,6,16) 65.246 -DE/DX = 0.0 ! ! D8 D(7,1,6,5) 159.4835 -DE/DX = 0.0 ! ! D9 D(7,1,6,12) 5.5857 -DE/DX = 0.0 ! ! D10 D(7,1,6,16) -100.8445 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 34.4325 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) -171.6791 -DE/DX = 0.0 ! ! D13 D(1,2,3,17) -65.2528 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) -159.4786 -DE/DX = 0.0 ! ! D15 D(8,2,3,9) -5.5902 -DE/DX = 0.0 ! ! D16 D(8,2,3,17) 100.8361 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) -32.6226 -DE/DX = 0.0 ! ! D18 D(2,3,4,10) -157.575 -DE/DX = 0.0 ! ! D19 D(2,3,4,14) 87.9947 -DE/DX = 0.0 ! ! D20 D(9,3,4,5) 172.571 -DE/DX = 0.0 ! ! D21 D(9,3,4,10) 47.6186 -DE/DX = 0.0 ! ! D22 D(9,3,4,14) -66.8117 -DE/DX = 0.0 ! ! D23 D(17,3,4,5) 70.0218 -DE/DX = 0.0 ! ! D24 D(17,3,4,10) -54.9306 -DE/DX = 0.0 ! ! D25 D(17,3,4,14) -169.3609 -DE/DX = 0.0 ! ! D26 D(2,3,17,16) 56.5243 -DE/DX = 0.0 ! ! D27 D(2,3,17,20) -71.9747 -DE/DX = 0.0 ! ! D28 D(2,3,17,22) 173.0795 -DE/DX = 0.0 ! ! D29 D(4,3,17,16) -64.8996 -DE/DX = 0.0 ! ! D30 D(4,3,17,20) 166.6015 -DE/DX = 0.0 ! ! D31 D(4,3,17,22) 51.6557 -DE/DX = 0.0 ! ! D32 D(9,3,17,16) 178.4076 -DE/DX = 0.0 ! ! D33 D(9,3,17,20) 49.9087 -DE/DX = 0.0 ! ! D34 D(9,3,17,22) -65.0371 -DE/DX = 0.0 ! ! D35 D(3,4,5,6) 0.0131 -DE/DX = 0.0 ! ! D36 D(3,4,5,11) -123.7424 -DE/DX = 0.0 ! ! D37 D(3,4,5,13) 119.7174 -DE/DX = 0.0 ! ! D38 D(10,4,5,6) 123.7731 -DE/DX = 0.0 ! ! D39 D(10,4,5,11) 0.0176 -DE/DX = 0.0 ! ! D40 D(10,4,5,13) -116.5226 -DE/DX = 0.0 ! ! D41 D(14,4,5,6) -119.6864 -DE/DX = 0.0 ! ! D42 D(14,4,5,11) 116.5581 -DE/DX = 0.0 ! ! D43 D(14,4,5,13) 0.0179 -DE/DX = 0.0 ! ! D44 D(3,4,10,18) 101.4782 -DE/DX = 0.0 ! ! D45 D(5,4,10,18) -24.0901 -DE/DX = 0.0 ! ! D46 D(14,4,10,18) -142.8021 -DE/DX = 0.0 ! ! D47 D(4,5,6,1) 32.6015 -DE/DX = 0.0 ! ! D48 D(4,5,6,12) -172.5834 -DE/DX = 0.0 ! ! D49 D(4,5,6,16) -70.0326 -DE/DX = 0.0 ! ! D50 D(11,5,6,1) 157.5519 -DE/DX = 0.0 ! ! D51 D(11,5,6,12) -47.6331 -DE/DX = 0.0 ! ! D52 D(11,5,6,16) 54.9177 -DE/DX = 0.0 ! ! D53 D(13,5,6,1) -88.0185 -DE/DX = 0.0 ! ! D54 D(13,5,6,12) 66.7966 -DE/DX = 0.0 ! ! D55 D(13,5,6,16) 169.3474 -DE/DX = 0.0 ! ! D56 D(4,5,11,18) 24.0667 -DE/DX = 0.0 ! ! D57 D(6,5,11,18) -101.4983 -DE/DX = 0.0 ! ! D58 D(13,5,11,18) 142.7792 -DE/DX = 0.0 ! ! D59 D(1,6,16,17) -56.5208 -DE/DX = 0.0 ! ! D60 D(1,6,16,19) 71.9789 -DE/DX = 0.0 ! ! D61 D(1,6,16,23) -173.0753 -DE/DX = 0.0 ! ! D62 D(5,6,16,17) 64.9042 -DE/DX = 0.0 ! ! D63 D(5,6,16,19) -166.5961 -DE/DX = 0.0 ! ! D64 D(5,6,16,23) -51.6503 -DE/DX = 0.0 ! ! D65 D(12,6,16,17) -178.4036 -DE/DX = 0.0 ! ! D66 D(12,6,16,19) -49.9039 -DE/DX = 0.0 ! ! D67 D(12,6,16,23) 65.0419 -DE/DX = 0.0 ! ! D68 D(4,10,18,11) 26.0372 -DE/DX = 0.0 ! ! D69 D(4,10,18,15) -72.6267 -DE/DX = 0.0 ! ! D70 D(5,11,18,10) -26.0273 -DE/DX = 0.0 ! ! D71 D(5,11,18,15) 72.6479 -DE/DX = 0.0 ! ! D72 D(21,15,18,10) -148.6576 -DE/DX = 0.0 ! ! D73 D(21,15,18,11) 148.6578 -DE/DX = 0.0 ! ! D74 D(22,15,18,10) -27.6373 -DE/DX = 0.0 ! ! D75 D(22,15,18,11) -90.3218 -DE/DX = 0.0 ! ! D76 D(23,15,18,10) 90.3226 -DE/DX = 0.0 ! ! D77 D(23,15,18,11) 27.6381 -DE/DX = 0.0 ! ! D78 D(18,15,22,17) 110.4297 -DE/DX = 0.0 ! ! D79 D(21,15,22,17) -128.3864 -DE/DX = 0.0 ! ! D80 D(23,15,22,17) -9.0666 -DE/DX = 0.0 ! ! D81 D(18,15,23,16) -110.4293 -DE/DX = 0.0 ! ! D82 D(21,15,23,16) 128.3872 -DE/DX = 0.0 ! ! D83 D(22,15,23,16) 9.067 -DE/DX = 0.0 ! ! D84 D(6,16,17,3) -0.001 -DE/DX = 0.0 ! ! D85 D(6,16,17,20) 101.1761 -DE/DX = 0.0 ! ! D86 D(6,16,17,22) -115.1486 -DE/DX = 0.0 ! ! D87 D(19,16,17,3) -101.1715 -DE/DX = 0.0 ! ! D88 D(19,16,17,20) 0.0055 -DE/DX = 0.0 ! ! D89 D(19,16,17,22) 143.6809 -DE/DX = 0.0 ! ! D90 D(23,16,17,3) 115.1482 -DE/DX = 0.0 ! ! D91 D(23,16,17,20) -143.6748 -DE/DX = 0.0 ! ! D92 D(23,16,17,22) 0.0006 -DE/DX = 0.0 ! ! D93 D(6,16,23,15) 109.4377 -DE/DX = 0.0 ! ! D94 D(17,16,23,15) -5.6633 -DE/DX = 0.0 ! ! D95 D(19,16,23,15) -154.4555 -DE/DX = 0.0 ! ! D96 D(3,17,22,15) -109.4411 -DE/DX = 0.0 ! ! D97 D(16,17,22,15) 5.6624 -DE/DX = 0.0 ! ! D98 D(20,17,22,15) 154.4496 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.366498 -0.201658 0.045119 2 6 0 -2.367351 1.206097 0.046649 3 6 0 -3.309856 1.865326 0.821089 4 6 0 -3.755868 1.278161 2.144686 5 6 0 -3.755095 -0.280017 2.142935 6 6 0 -3.308196 -0.863734 0.818118 7 1 0 -1.800771 -0.741004 -0.712148 8 1 0 -1.802297 1.747773 -0.709456 9 1 0 -3.412785 2.945541 0.728268 10 1 0 -4.738913 1.681814 2.410977 11 1 0 -4.737811 -0.685259 2.408014 12 1 0 -3.409822 -1.943863 0.722889 13 1 0 -3.065471 -0.643374 2.917494 14 1 0 -3.066360 1.640452 2.919847 15 6 0 -6.916585 0.498665 1.039026 16 6 0 -5.224913 -0.193581 -0.295370 17 6 0 -5.225633 1.195636 -0.293807 18 1 0 -6.748779 0.497526 2.124802 19 1 0 -4.944828 -0.842544 -1.108335 20 1 0 -4.946290 1.846676 -1.105365 21 1 0 -7.993396 0.498348 0.824362 22 8 0 -6.308999 1.647547 0.456034 23 8 0 -6.307815 -0.648285 0.453439 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407756 0.000000 3 C 2.400933 1.386599 0.000000 4 C 2.920342 2.516929 1.515123 0.000000 5 C 2.516977 2.920408 2.558909 1.558179 0.000000 6 C 1.386602 2.400948 2.729062 2.558888 1.515119 7 H 1.088299 2.165177 3.379514 4.007609 3.490471 8 H 2.165176 1.088299 2.151540 3.490430 4.007679 9 H 3.386188 2.140841 1.089070 2.214521 3.538741 10 H 3.843580 3.382404 2.145606 1.095547 2.211001 11 H 3.382347 3.843482 3.326089 2.211011 1.095545 12 H 2.140835 3.386191 3.811766 3.538742 2.214526 13 H 2.989015 3.485636 3.278447 2.183157 1.098886 14 H 3.485290 2.988736 2.124770 1.098887 2.183152 15 C 4.709734 4.709650 3.863127 3.438056 3.438020 16 C 2.878633 3.200271 3.025396 3.205931 2.848363 17 C 3.200305 2.878505 2.315530 2.848380 3.205893 18 H 4.900849 4.900786 3.923867 3.093105 3.093064 19 H 2.896373 3.489170 3.705182 4.061177 3.507515 20 H 3.489214 2.896275 2.527744 3.507584 4.061186 21 H 5.723566 5.723472 4.878953 4.506441 4.506405 22 O 4.373983 3.987363 3.029117 3.083257 3.617122 23 O 3.987503 4.373953 3.929525 3.617174 3.083245 6 7 8 9 10 6 C 0.000000 7 H 2.151536 0.000000 8 H 3.379524 2.488779 0.000000 9 H 3.811769 4.273641 2.468881 0.000000 10 H 3.326254 4.925103 4.285461 2.487395 0.000000 11 H 2.145559 4.285408 4.924988 4.214256 2.367075 12 H 1.089071 2.468855 4.273631 4.889408 4.214458 13 H 2.124818 3.844905 4.524153 4.218252 2.909204 14 H 3.278216 4.523764 3.844635 2.574158 1.748741 15 C 3.863341 5.547517 5.547379 4.284903 2.832728 16 C 2.315764 3.492581 3.956592 3.766395 3.328306 17 C 3.025549 3.956673 3.492398 2.719048 2.790901 18 H 3.924037 5.836525 5.836422 4.367143 2.350318 19 H 2.527891 3.170548 4.091986 4.479939 4.335936 20 H 3.705329 4.092066 3.170366 2.630847 3.526308 21 H 4.879181 6.499651 6.499490 5.194226 3.809147 22 O 3.929689 5.233923 4.656048 3.185429 2.507618 23 O 3.029377 4.656247 5.233843 4.623020 3.423853 11 12 13 14 15 11 H 0.000000 12 H 2.487426 0.000000 13 H 1.748727 2.574129 0.000000 14 H 2.909408 4.218046 2.283828 0.000000 15 C 2.832465 4.285239 4.434408 4.434569 0.000000 16 C 2.790574 2.719355 3.897178 4.284933 2.263090 17 C 3.327999 3.766602 4.284940 3.897165 2.263081 18 H 2.350145 4.367422 3.936594 3.936824 1.098668 19 H 3.525948 2.631070 4.447353 5.091186 3.209023 20 H 4.335665 4.480116 5.091289 4.447359 3.208989 21 H 3.808899 5.194598 5.474411 5.474591 1.097999 22 O 3.423572 4.623275 4.672000 4.072486 1.424420 23 O 2.507318 3.185827 4.072393 4.672101 1.424432 16 17 18 19 20 16 C 0.000000 17 C 1.389218 0.000000 18 H 2.942284 2.942279 0.000000 19 H 1.077271 2.212800 3.937411 0.000000 20 H 2.212775 1.077270 3.937404 2.689222 0.000000 21 H 3.065464 3.065457 1.800061 3.850594 3.850544 22 O 2.264863 1.392900 2.073823 3.241723 2.081969 23 O 1.392892 2.264849 2.073834 2.081972 3.241674 21 22 23 21 H 0.000000 22 O 2.072080 0.000000 23 O 2.072085 2.295834 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.109710 -0.703730 -0.726729 2 6 0 2.109584 0.704027 -0.726620 3 6 0 1.193929 1.364524 0.078349 4 6 0 0.792329 0.778929 1.416779 5 6 0 0.792296 -0.779251 1.416607 6 6 0 1.194181 -1.364538 0.078133 7 1 0 2.649434 -1.244133 -1.502008 8 1 0 2.649192 1.244646 -1.501829 9 1 0 1.088460 2.444697 -0.012076 10 1 0 -0.181027 1.183356 1.715511 11 1 0 -0.181160 -1.183719 1.714949 12 1 0 1.088897 -2.444711 -0.012518 13 1 0 1.507363 -1.142177 2.167948 14 1 0 1.507649 1.141651 2.167979 15 6 0 -2.404104 -0.000064 0.418668 16 6 0 -0.758520 -0.694529 -0.971061 17 6 0 -0.758522 0.694689 -0.970905 18 1 0 -2.199936 -0.000189 1.498199 19 1 0 -0.506201 -1.344459 -1.792304 20 1 0 -0.506274 1.344763 -1.792054 21 1 0 -3.487515 -0.000044 0.240280 22 8 0 -1.815884 1.147915 -0.185578 23 8 0 -1.815888 -1.147918 -0.185848 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100651 1.0127364 0.9486774 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17684 -19.17683 -10.29230 -10.23860 -10.23802 Alpha occ. eigenvalues -- -10.18643 -10.18641 -10.18037 -10.18019 -10.16936 Alpha occ. eigenvalues -- -10.16886 -1.10717 -1.01320 -0.82908 -0.76591 Alpha occ. eigenvalues -- -0.73370 -0.72868 -0.64376 -0.61453 -0.60399 Alpha occ. eigenvalues -- -0.58468 -0.53237 -0.51154 -0.49418 -0.47020 Alpha occ. eigenvalues -- -0.44671 -0.44355 -0.44105 -0.40558 -0.39790 Alpha occ. eigenvalues -- -0.38963 -0.38415 -0.37329 -0.35526 -0.34882 Alpha occ. eigenvalues -- -0.32858 -0.31942 -0.31708 -0.28626 -0.19801 Alpha occ. eigenvalues -- -0.18560 Alpha virt. eigenvalues -- -0.00699 0.01019 0.08379 0.11232 0.11913 Alpha virt. eigenvalues -- 0.12247 0.12316 0.13517 0.14424 0.14526 Alpha virt. eigenvalues -- 0.16394 0.17144 0.17765 0.19270 0.19777 Alpha virt. eigenvalues -- 0.20300 0.22888 0.23612 0.24272 0.24911 Alpha virt. eigenvalues -- 0.30439 0.31363 0.32662 0.37014 0.43216 Alpha virt. eigenvalues -- 0.47398 0.47798 0.49140 0.50831 0.52317 Alpha virt. eigenvalues -- 0.54653 0.54787 0.54867 0.56891 0.57935 Alpha virt. eigenvalues -- 0.60743 0.61335 0.61823 0.63631 0.66309 Alpha virt. eigenvalues -- 0.67863 0.71283 0.72293 0.74094 0.75190 Alpha virt. eigenvalues -- 0.77536 0.79575 0.79877 0.81070 0.82847 Alpha virt. eigenvalues -- 0.84210 0.85443 0.86451 0.88061 0.88445 Alpha virt. eigenvalues -- 0.88520 0.88709 0.89806 0.91385 0.93717 Alpha virt. eigenvalues -- 0.94030 0.95123 1.00793 1.01439 1.02295 Alpha virt. eigenvalues -- 1.02725 1.09209 1.09920 1.11414 1.14921 Alpha virt. eigenvalues -- 1.15186 1.18945 1.20405 1.25127 1.26439 Alpha virt. eigenvalues -- 1.36726 1.37045 1.39833 1.42705 1.43216 Alpha virt. eigenvalues -- 1.43859 1.47574 1.49204 1.52642 1.58528 Alpha virt. eigenvalues -- 1.63998 1.66109 1.72044 1.72342 1.75845 Alpha virt. eigenvalues -- 1.77089 1.79419 1.86001 1.87778 1.88534 Alpha virt. eigenvalues -- 1.90842 1.93561 1.95824 1.97652 1.97838 Alpha virt. eigenvalues -- 1.98101 2.00054 2.01937 2.04160 2.08890 Alpha virt. eigenvalues -- 2.12023 2.14082 2.16020 2.23012 2.25488 Alpha virt. eigenvalues -- 2.26202 2.27990 2.29193 2.30961 2.31855 Alpha virt. eigenvalues -- 2.37117 2.40151 2.43436 2.44810 2.45144 Alpha virt. eigenvalues -- 2.48408 2.52226 2.54538 2.59890 2.62741 Alpha virt. eigenvalues -- 2.64518 2.67569 2.69296 2.69442 2.73616 Alpha virt. eigenvalues -- 2.76593 2.80389 2.86687 2.87995 2.94457 Alpha virt. eigenvalues -- 3.10576 3.13120 4.00623 4.10577 4.12766 Alpha virt. eigenvalues -- 4.25202 4.26809 4.36206 4.37017 4.44858 Alpha virt. eigenvalues -- 4.48934 4.64965 4.87451 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17684 -19.17683 -10.29230 -10.23860 -10.23802 1 1 C 1S 0.00002 0.00000 -0.00002 -0.00008 -0.00004 2 2S 0.00011 0.00002 -0.00007 -0.00010 -0.00006 3 2PX -0.00001 0.00000 0.00002 0.00007 0.00005 4 2PY 0.00000 0.00001 -0.00005 -0.00001 0.00000 5 2PZ -0.00002 -0.00001 0.00001 0.00003 -0.00001 6 3S -0.00117 -0.00003 0.00019 0.00041 -0.00110 7 3PX 0.00046 -0.00001 -0.00024 0.00002 0.00054 8 3PY -0.00018 0.00020 0.00025 -0.00017 -0.00035 9 3PZ -0.00028 0.00005 0.00019 -0.00007 -0.00057 10 4XX 0.00001 0.00000 -0.00001 -0.00006 -0.00003 11 4YY 0.00002 0.00001 -0.00003 -0.00006 -0.00005 12 4ZZ 0.00004 0.00001 -0.00003 -0.00007 -0.00004 13 4XY 0.00000 -0.00001 -0.00001 0.00002 0.00001 14 4XZ 0.00002 0.00001 -0.00002 0.00000 -0.00001 15 4YZ 0.00001 0.00000 0.00000 -0.00006 -0.00006 16 2 C 1S -0.00001 0.00002 -0.00002 -0.00009 0.00004 17 2S -0.00006 0.00009 -0.00007 -0.00010 0.00006 18 2PX 0.00000 0.00000 0.00002 0.00007 -0.00005 19 2PY -0.00001 -0.00001 0.00005 0.00001 0.00000 20 2PZ 0.00000 -0.00002 0.00001 0.00003 0.00001 21 3S 0.00077 -0.00088 0.00019 0.00040 0.00110 22 3PX -0.00032 0.00034 -0.00024 0.00002 -0.00054 23 3PY -0.00027 0.00000 -0.00025 0.00017 -0.00035 24 3PZ 0.00023 -0.00017 0.00019 -0.00007 0.00056 25 4XX -0.00001 0.00001 -0.00001 -0.00006 0.00003 26 4YY -0.00001 0.00002 -0.00003 -0.00006 0.00005 27 4ZZ -0.00002 0.00004 -0.00003 -0.00007 0.00004 28 4XY 0.00001 0.00001 0.00001 -0.00002 0.00001 29 4XZ -0.00001 0.00002 -0.00002 0.00000 0.00001 30 4YZ 0.00001 -0.00001 0.00000 0.00006 -0.00006 31 3 C 1S 0.00001 -0.00002 0.00004 -0.00011 0.00022 32 2S 0.00009 -0.00012 0.00012 -0.00041 0.00085 33 2PX -0.00001 -0.00002 -0.00003 0.00010 -0.00008 34 2PY 0.00000 0.00000 -0.00006 0.00008 -0.00015 35 2PZ 0.00001 0.00001 0.00003 -0.00003 0.00010 36 3S -0.00077 0.00085 -0.00079 0.00149 -0.00368 37 3PX 0.00006 0.00011 0.00019 -0.00090 0.00076 38 3PY 0.00037 -0.00032 0.00067 -0.00037 0.00137 39 3PZ -0.00011 -0.00021 -0.00037 0.00000 0.00002 40 4XX -0.00001 0.00003 0.00004 -0.00005 0.00013 41 4YY 0.00001 -0.00001 0.00004 -0.00020 0.00028 42 4ZZ 0.00001 -0.00001 0.00003 -0.00013 0.00020 43 4XY 0.00000 -0.00002 -0.00002 0.00007 -0.00010 44 4XZ 0.00001 -0.00001 0.00003 0.00009 -0.00012 45 4YZ 0.00001 0.00001 0.00002 0.00003 -0.00005 46 4 C 1S -0.00001 -0.00001 -0.00002 -0.00010 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0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00002 0.00000 0.00000 0.00000 -0.04102 181 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 182 3PY -0.00005 0.00000 0.00000 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 -0.00051 185 4YY 0.00000 0.00000 0.00000 0.00000 -0.00042 186 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00047 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 177 178 179 180 176 2S 0.50359 177 2PX 0.00000 0.64791 178 2PY 0.00000 0.00000 0.66562 179 2PZ 0.00000 0.00000 0.00000 0.71651 180 3S 0.45245 0.00000 0.00000 0.00000 0.75617 181 3PX 0.00000 0.20361 0.00000 0.00000 0.00000 182 3PY 0.00000 0.00000 0.21182 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.23211 0.00000 184 4XX -0.00156 0.00000 0.00000 0.00000 -0.00294 185 4YY -0.00456 0.00000 0.00000 0.00000 -0.01283 186 4ZZ -0.00299 0.00000 0.00000 0.00000 -0.00451 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 181 182 183 184 185 181 3PX 0.26577 182 3PY 0.00000 0.26980 183 3PZ 0.00000 0.00000 0.30850 184 4XX 0.00000 0.00000 0.00000 0.00104 185 4YY 0.00000 0.00000 0.00000 -0.00011 0.00294 186 4ZZ 0.00000 0.00000 0.00000 0.00001 -0.00008 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 187 188 189 186 4ZZ 0.00079 187 4XY 0.00000 0.00161 188 4XZ 0.00000 0.00000 0.00045 189 4YZ 0.00000 0.00000 0.00000 0.00151 Gross orbital populations: 1 1 1 C 1S 1.99191 2 2S 0.70501 3 2PX 0.64894 4 2PY 0.74796 5 2PZ 0.68315 6 3S 0.50002 7 3PX 0.32198 8 3PY 0.20202 9 3PZ 0.30110 10 4XX -0.01176 11 4YY 0.00154 12 4ZZ -0.00528 13 4XY 0.00869 14 4XZ 0.00540 15 4YZ 0.00997 16 2 C 1S 1.99191 17 2S 0.70501 18 2PX 0.64895 19 2PY 0.74795 20 2PZ 0.68316 21 3S 0.50002 22 3PX 0.32196 23 3PY 0.20204 24 3PZ 0.30109 25 4XX -0.01176 26 4YY 0.00155 27 4ZZ -0.00528 28 4XY 0.00869 29 4XZ 0.00540 30 4YZ 0.00997 31 3 C 1S 1.99262 32 2S 0.70383 33 2PX 0.61236 34 2PY 0.72535 35 2PZ 0.68244 36 3S 0.59620 37 3PX 0.32767 38 3PY 0.24311 39 3PZ 0.25795 40 4XX -0.01515 41 4YY 0.01157 42 4ZZ -0.00535 43 4XY 0.00395 44 4XZ 0.00662 45 4YZ 0.00631 46 4 C 1S 1.99220 47 2S 0.68132 48 2PX 0.72499 49 2PY 0.68460 50 2PZ 0.69614 51 3S 0.58935 52 3PX 0.33283 53 3PY 0.27009 54 3PZ 0.28728 55 4XX 0.00505 56 4YY -0.00217 57 4ZZ -0.00062 58 4XY 0.00716 59 4XZ 0.00969 60 4YZ 0.00762 61 5 C 1S 1.99220 62 2S 0.68132 63 2PX 0.72499 64 2PY 0.68460 65 2PZ 0.69614 66 3S 0.58935 67 3PX 0.33284 68 3PY 0.27010 69 3PZ 0.28727 70 4XX 0.00505 71 4YY -0.00217 72 4ZZ -0.00062 73 4XY 0.00716 74 4XZ 0.00968 75 4YZ 0.00762 76 6 C 1S 1.99262 77 2S 0.70384 78 2PX 0.61235 79 2PY 0.72536 80 2PZ 0.68244 81 3S 0.59618 82 3PX 0.32769 83 3PY 0.24310 84 3PZ 0.25796 85 4XX -0.01515 86 4YY 0.01157 87 4ZZ -0.00535 88 4XY 0.00395 89 4XZ 0.00662 90 4YZ 0.00631 91 7 H 1S 0.53307 92 2S 0.35110 93 8 H 1S 0.53307 94 2S 0.35110 95 9 H 1S 0.53359 96 2S 0.34361 97 10 H 1S 0.53199 98 2S 0.32148 99 11 H 1S 0.53199 100 2S 0.32146 101 12 H 1S 0.53359 102 2S 0.34361 103 13 H 1S 0.52953 104 2S 0.32409 105 14 H 1S 0.52953 106 2S 0.32409 107 15 C 1S 1.99193 108 2S 0.70992 109 2PX 0.73002 110 2PY 0.53059 111 2PZ 0.72493 112 3S 0.45532 113 3PX 0.24765 114 3PY 0.09849 115 3PZ 0.23700 116 4XX 0.01406 117 4YY 0.00335 118 4ZZ 0.01373 119 4XY 0.01768 120 4XZ 0.00681 121 4YZ 0.01937 122 16 C 1S 1.99219 123 2S 0.70394 124 2PX 0.59317 125 2PY 0.75708 126 2PZ 0.65431 127 3S 0.49498 128 3PX 0.25386 129 3PY 0.17399 130 3PZ 0.26763 131 4XX -0.00743 132 4YY 0.00526 133 4ZZ -0.00003 134 4XY 0.01112 135 4XZ 0.01091 136 4YZ 0.01425 137 17 C 1S 1.99219 138 2S 0.70394 139 2PX 0.59317 140 2PY 0.75710 141 2PZ 0.65429 142 3S 0.49499 143 3PX 0.25386 144 3PY 0.17400 145 3PZ 0.26762 146 4XX -0.00742 147 4YY 0.00527 148 4ZZ -0.00003 149 4XY 0.01112 150 4XZ 0.01091 151 4YZ 0.01425 152 18 H 1S 0.54161 153 2S 0.31784 154 19 H 1S 0.52970 155 2S 0.30213 156 20 H 1S 0.52971 157 2S 0.30213 158 21 H 1S 0.54013 159 2S 0.30933 160 22 O 1S 1.99234 161 2S 0.89932 162 2PX 0.93697 163 2PY 0.96356 164 2PZ 1.01237 165 3S 1.00625 166 3PX 0.52122 167 3PY 0.55959 168 3PZ 0.56879 169 4XX 0.00128 170 4YY -0.00122 171 4ZZ -0.00484 172 4XY 0.00765 173 4XZ 0.00371 174 4YZ 0.00696 175 23 O 1S 1.99234 176 2S 0.89932 177 2PX 0.93697 178 2PY 0.96358 179 2PZ 1.01234 180 3S 1.00625 181 3PX 0.52122 182 3PY 0.55961 183 3PZ 0.56877 184 4XX 0.00128 185 4YY -0.00122 186 4ZZ -0.00484 187 4XY 0.00766 188 4XZ 0.00371 189 4YZ 0.00696 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.906192 0.509920 -0.043942 -0.031230 -0.023519 0.553445 2 C 0.509920 4.906262 0.553410 -0.023518 -0.031232 -0.043943 3 C -0.043942 0.553410 4.999282 0.374473 -0.033020 -0.022711 4 C -0.031230 -0.023518 0.374473 5.060582 0.333679 -0.033026 5 C -0.023519 -0.031232 -0.033020 0.333679 5.060594 0.374479 6 C 0.553445 -0.043943 -0.022711 -0.033026 0.374479 4.999243 7 H 0.367129 -0.051752 0.006077 -0.000156 0.005698 -0.052126 8 H -0.051750 0.367131 -0.052128 0.005698 -0.000156 0.006077 9 H 0.007379 -0.042416 0.361914 -0.051200 0.005215 0.000137 10 H 0.001073 0.003493 -0.033812 0.352750 -0.027676 0.001390 11 H 0.003492 0.001074 0.001387 -0.027674 0.352742 -0.033821 12 H -0.042415 0.007379 0.000137 0.005215 -0.051201 0.361913 13 H -0.005860 0.001687 0.002385 -0.034061 0.375818 -0.039431 14 H 0.001689 -0.005865 -0.039437 0.375820 -0.034060 0.002383 15 C -0.000126 -0.000126 0.000260 -0.000448 -0.000448 0.000260 16 C -0.016882 -0.022838 -0.006324 -0.014423 -0.004114 0.109638 17 C -0.022829 -0.016904 0.109658 -0.004125 -0.014418 -0.006323 18 H -0.000062 -0.000062 0.000715 0.000521 0.000523 0.000714 19 H -0.004213 0.002107 0.001041 0.000286 0.000460 -0.018619 20 H 0.002105 -0.004215 -0.018630 0.000461 0.000286 0.001041 21 H 0.000006 0.000006 -0.000074 0.000066 0.000065 -0.000074 22 O 0.000474 0.000580 -0.010798 -0.004494 0.000320 -0.000388 23 O 0.000580 0.000474 -0.000389 0.000321 -0.004501 -0.010792 7 8 9 10 11 12 1 C 0.367129 -0.051750 0.007379 0.001073 0.003492 -0.042415 2 C -0.051752 0.367131 -0.042416 0.003493 0.001074 0.007379 3 C 0.006077 -0.052128 0.361914 -0.033812 0.001387 0.000137 4 C -0.000156 0.005698 -0.051200 0.352750 -0.027674 0.005215 5 C 0.005698 -0.000156 0.005215 -0.027676 0.352742 -0.051201 6 C -0.052126 0.006077 0.000137 0.001390 -0.033821 0.361913 7 H 0.624220 -0.007408 -0.000145 0.000017 -0.000199 -0.007995 8 H -0.007408 0.624220 -0.007995 -0.000199 0.000017 -0.000145 9 H -0.000145 -0.007995 0.613632 -0.000667 -0.000156 -0.000004 10 H 0.000017 -0.000199 -0.000667 0.605940 -0.012412 -0.000156 11 H -0.000199 0.000017 -0.000156 -0.012412 0.605952 -0.000665 12 H -0.007995 -0.000145 -0.000004 -0.000156 -0.000665 0.613634 13 H -0.000050 -0.000001 -0.000112 0.004404 -0.042571 -0.000657 14 H -0.000001 -0.000050 -0.000656 -0.042566 0.004406 -0.000112 15 C 0.000000 0.000000 -0.000038 -0.000291 -0.000292 -0.000038 16 C 0.000631 -0.000074 0.001100 0.000553 -0.010514 -0.008898 17 C -0.000074 0.000631 -0.008904 -0.010502 0.000553 0.001099 18 H 0.000000 0.000000 0.000009 -0.001802 -0.001805 0.000009 19 H 0.000298 0.000020 -0.000034 -0.000050 0.000522 -0.000379 20 H 0.000020 0.000298 -0.000381 0.000522 -0.000050 -0.000034 21 H 0.000000 0.000000 0.000000 0.000259 0.000259 0.000000 22 O 0.000001 -0.000014 0.000524 0.013074 0.000124 -0.000011 23 O -0.000014 0.000001 -0.000011 0.000124 0.013085 0.000523 13 14 15 16 17 18 1 C -0.005860 0.001689 -0.000126 -0.016882 -0.022829 -0.000062 2 C 0.001687 -0.005865 -0.000126 -0.022838 -0.016904 -0.000062 3 C 0.002385 -0.039437 0.000260 -0.006324 0.109658 0.000715 4 C -0.034061 0.375820 -0.000448 -0.014423 -0.004125 0.000521 5 C 0.375818 -0.034060 -0.000448 -0.004114 -0.014418 0.000523 6 C -0.039431 0.002383 0.000260 0.109638 -0.006323 0.000714 7 H -0.000050 -0.000001 0.000000 0.000631 -0.000074 0.000000 8 H -0.000001 -0.000050 0.000000 -0.000074 0.000631 0.000000 9 H -0.000112 -0.000656 -0.000038 0.001100 -0.008904 0.000009 10 H 0.004404 -0.042566 -0.000291 0.000553 -0.010502 -0.001802 11 H -0.042571 0.004406 -0.000292 -0.010514 0.000553 -0.001805 12 H -0.000657 -0.000112 -0.000038 -0.008898 0.001099 0.000009 13 H 0.602096 -0.012447 -0.000014 0.002064 0.000341 0.000088 14 H -0.012447 0.602092 -0.000014 0.000341 0.002064 0.000088 15 C -0.000014 -0.000014 4.669061 -0.058175 -0.058176 0.360622 16 C 0.002064 0.000341 -0.058175 4.923710 0.490231 0.004888 17 C 0.000341 0.002064 -0.058176 0.490231 4.923717 0.004888 18 H 0.000088 0.000088 0.360622 0.004888 0.004888 0.665543 19 H -0.000059 0.000003 0.005649 0.381030 -0.042178 -0.000394 20 H 0.000003 -0.000059 0.005649 -0.042178 0.381033 -0.000394 21 H -0.000002 -0.000002 0.366226 0.003983 0.003982 -0.072754 22 O -0.000028 0.000029 0.255658 -0.039176 0.230646 -0.050946 23 O 0.000029 -0.000028 0.255654 0.230654 -0.039179 -0.050944 19 20 21 22 23 1 C -0.004213 0.002105 0.000006 0.000474 0.000580 2 C 0.002107 -0.004215 0.000006 0.000580 0.000474 3 C 0.001041 -0.018630 -0.000074 -0.010798 -0.000389 4 C 0.000286 0.000461 0.000066 -0.004494 0.000321 5 C 0.000460 0.000286 0.000065 0.000320 -0.004501 6 C -0.018619 0.001041 -0.000074 -0.000388 -0.010792 7 H 0.000298 0.000020 0.000000 0.000001 -0.000014 8 H 0.000020 0.000298 0.000000 -0.000014 0.000001 9 H -0.000034 -0.000381 0.000000 0.000524 -0.000011 10 H -0.000050 0.000522 0.000259 0.013074 0.000124 11 H 0.000522 -0.000050 0.000259 0.000124 0.013085 12 H -0.000379 -0.000034 0.000000 -0.000011 0.000523 13 H -0.000059 0.000003 -0.000002 -0.000028 0.000029 14 H 0.000003 -0.000059 -0.000002 0.000029 -0.000028 15 C 0.005649 0.005649 0.366226 0.255658 0.255654 16 C 0.381030 -0.042178 0.003983 -0.039176 0.230654 17 C -0.042178 0.381033 0.003982 0.230646 -0.039179 18 H -0.000394 -0.000394 -0.072754 -0.050946 -0.050944 19 H 0.540688 -0.000191 0.000081 0.002500 -0.036732 20 H -0.000191 0.540700 0.000081 -0.036733 0.002500 21 H 0.000081 0.000081 0.618304 -0.035472 -0.035472 22 O 0.002500 -0.036733 -0.035472 8.190570 -0.042486 23 O -0.036732 0.002500 -0.035472 -0.042486 8.190552 Mulliken charges: 1 1 C -0.110655 2 C -0.110652 3 C -0.149475 4 C -0.285518 5 C -0.285535 6 C -0.149465 7 H 0.115828 8 H 0.115826 9 H 0.122808 10 H 0.146534 11 H 0.146545 12 H 0.122801 13 H 0.146375 14 H 0.146381 15 C 0.199148 16 C 0.074775 17 C 0.074768 18 H 0.140554 19 H 0.168164 20 H 0.168164 21 H 0.150532 22 O -0.473953 23 O -0.473950 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005173 2 C 0.005174 3 C -0.026667 4 C 0.007397 5 C 0.007385 6 C -0.026664 15 C 0.490233 16 C 0.242939 17 C 0.242932 22 O -0.473953 23 O -0.473950 Electronic spatial extent (au): = 1462.8812 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2911 Y= 0.0000 Z= -0.2504 Tot= 0.3840 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0618 YY= -66.2573 ZZ= -61.0979 XY= 0.0000 XZ= -2.5923 YZ= -0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5895 YY= -1.7850 ZZ= 3.3744 XY= 0.0000 XZ= -2.5923 YZ= -0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -35.3316 YYY= 0.0013 ZZZ= -4.5899 XYY= 4.5857 XXY= -0.0013 XXZ= 2.3233 XZZ= -4.2927 YZZ= -0.0004 YYZ= -4.6297 XYZ= 0.0011 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.3550 YYYY= -454.0203 ZZZZ= -400.8089 XXXY= 0.0010 XXXZ= -25.2459 YYYX= -0.0020 YYYZ= -0.0010 ZZZX= 1.4223 ZZZY= 0.0021 XXYY= -270.3071 XXZZ= -230.4607 YYZZ= -137.0169 XXYZ= -0.0021 YYXZ= -2.4750 ZZXY= -0.0008 N-N= 6.505330519572D+02 E-N=-2.466034636786D+03 KE= 4.958567658607D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176836 29.026222 2 O -19.176830 29.026281 3 O -10.292296 15.888379 4 O -10.238598 15.880970 5 O -10.238016 15.892084 6 O -10.186435 15.890002 7 O -10.186414 15.884511 8 O -10.180370 15.882765 9 O -10.180193 15.889178 10 O -10.169364 15.876087 11 O -10.168862 15.885789 12 O -1.107173 2.296510 13 O -1.013197 2.785731 14 O -0.829083 1.400530 15 O -0.765910 1.721693 16 O -0.733696 1.473751 17 O -0.728677 1.513932 18 O -0.643757 1.895237 19 O -0.614531 1.756565 20 O -0.603989 1.457186 21 O -0.584676 1.408521 22 O -0.532375 1.336094 23 O -0.511540 1.178841 24 O -0.494177 0.996016 25 O -0.470195 1.352492 26 O -0.446713 1.573910 27 O -0.443553 1.142968 28 O -0.441047 1.573802 29 O -0.405580 1.357445 30 O -0.397902 1.212976 31 O -0.389634 1.719165 32 O -0.384147 1.292285 33 O -0.373290 1.575079 34 O -0.355257 2.366662 35 O -0.348817 1.413659 36 O -0.328581 1.796928 37 O -0.319425 1.470129 38 O -0.317079 1.391302 39 O -0.286260 1.368447 40 O -0.198005 1.279510 41 O -0.185596 1.798752 42 V -0.006988 1.479517 43 V 0.010188 1.673716 44 V 0.083786 0.940061 45 V 0.112325 0.984481 46 V 0.119133 1.770266 47 V 0.122470 1.842771 48 V 0.123159 1.000007 49 V 0.135170 1.073427 50 V 0.144244 1.535412 51 V 0.145258 1.041189 52 V 0.163942 1.653347 53 V 0.171443 1.388370 54 V 0.177647 1.367797 55 V 0.192700 1.270980 56 V 0.197773 2.353321 57 V 0.203001 1.219666 58 V 0.228881 1.314509 59 V 0.236119 1.143577 60 V 0.242721 1.412618 61 V 0.249114 1.439815 62 V 0.304388 1.683474 63 V 0.313628 1.479589 64 V 0.326617 1.752242 65 V 0.370137 2.525675 66 V 0.432160 1.929590 67 V 0.473979 1.814288 68 V 0.477976 1.842662 69 V 0.491400 1.616028 70 V 0.508306 2.036364 71 V 0.523168 2.095535 72 V 0.546533 2.522600 73 V 0.547872 1.755775 74 V 0.548668 2.108139 75 V 0.568906 2.371549 76 V 0.579345 2.171902 77 V 0.607435 2.323858 78 V 0.613354 1.950975 79 V 0.618226 1.942457 80 V 0.636305 2.358878 81 V 0.663088 2.521675 82 V 0.678633 2.532034 83 V 0.712831 2.399465 84 V 0.722925 2.418482 85 V 0.740942 2.512539 86 V 0.751898 2.579599 87 V 0.775363 2.174545 88 V 0.795748 2.393718 89 V 0.798773 2.614813 90 V 0.810704 2.533068 91 V 0.828474 2.500801 92 V 0.842102 2.285785 93 V 0.854432 2.766057 94 V 0.864506 2.706415 95 V 0.880606 2.597086 96 V 0.884449 2.489213 97 V 0.885198 2.710886 98 V 0.887090 2.868398 99 V 0.898055 2.577245 100 V 0.913848 2.700569 101 V 0.937168 2.656041 102 V 0.940303 2.589406 103 V 0.951232 2.714957 104 V 1.007934 2.256293 105 V 1.014393 2.336253 106 V 1.022954 2.836216 107 V 1.027245 2.464983 108 V 1.092087 3.076087 109 V 1.099204 2.654157 110 V 1.114144 2.823586 111 V 1.149207 2.616000 112 V 1.151862 2.999918 113 V 1.189454 2.470861 114 V 1.204046 2.548152 115 V 1.251265 2.394735 116 V 1.264388 2.522620 117 V 1.367265 2.620166 118 V 1.370450 2.851768 119 V 1.398331 2.557555 120 V 1.427052 2.655217 121 V 1.432160 2.569733 122 V 1.438591 2.643769 123 V 1.475741 2.604539 124 V 1.492040 2.727366 125 V 1.526423 2.731799 126 V 1.585279 2.729108 127 V 1.639984 2.848135 128 V 1.661092 2.867843 129 V 1.720442 2.847375 130 V 1.723416 2.956413 131 V 1.758453 2.890042 132 V 1.770890 3.084042 133 V 1.794191 3.089686 134 V 1.860011 3.080349 135 V 1.877781 3.223047 136 V 1.885345 3.369073 137 V 1.908416 3.243932 138 V 1.935611 3.247707 139 V 1.958244 3.419386 140 V 1.976519 3.549602 141 V 1.978381 3.697667 142 V 1.981014 3.553440 143 V 2.000536 3.502455 144 V 2.019370 3.666408 145 V 2.041599 3.521342 146 V 2.088901 3.490924 147 V 2.120230 3.689757 148 V 2.140824 3.517900 149 V 2.160205 3.640611 150 V 2.230123 3.505980 151 V 2.254877 3.549647 152 V 2.262023 3.557635 153 V 2.279905 3.600186 154 V 2.291934 3.680140 155 V 2.309608 3.817556 156 V 2.318548 3.601907 157 V 2.371173 3.779168 158 V 2.401511 3.844985 159 V 2.434357 3.875084 160 V 2.448095 3.771429 161 V 2.451441 3.854159 162 V 2.484081 3.927516 163 V 2.522256 3.909268 164 V 2.545380 4.007319 165 V 2.598901 4.362547 166 V 2.627408 4.427883 167 V 2.645180 4.262205 168 V 2.675686 4.223212 169 V 2.692958 4.304458 170 V 2.694419 4.369064 171 V 2.736155 4.291618 172 V 2.765934 4.303060 173 V 2.803893 4.577654 174 V 2.866869 4.485899 175 V 2.879951 4.651918 176 V 2.944567 4.768122 177 V 3.105764 4.916567 178 V 3.131196 4.838741 179 V 4.006232 10.862493 180 V 4.105771 10.794580 181 V 4.127664 10.147714 182 V 4.252021 10.394663 183 V 4.268089 10.250182 184 V 4.362065 10.479349 185 V 4.370172 10.258827 186 V 4.448575 10.340568 187 V 4.489344 10.367736 188 V 4.649654 10.705341 189 V 4.874508 11.552563 Total kinetic energy from orbitals= 4.958567658607D+02 1|1| IMPERIAL COLLEGE-CHWS-263|FTS|RB3LYP|6-31G(d)|C9H12O2|PTH115|06-F eb-2018|0||# opt=(calcfc,ts) freq b3lyp/6-31g(d) geom=connectivity int egral=grid=ultrafine pop=full gfprint||Title Card Required||0,1|C,-2.3 664982202,-0.2016584613,0.0451186791|C,-2.3673510775,1.2060969434,0.04 66494507|C,-3.3098564738,1.8653260888,0.8210888651|C,-3.7558679929,1.2 781608483,2.1446859462|C,-3.7550946343,-0.2800173299,2.1429352881|C,-3 .3081959115,-0.8637339022,0.8181177023|H,-1.8007705696,-0.7410044538,- 0.7121477689|H,-1.8022968304,1.7477727309,-0.7094564769|H,-3.412784799 ,2.9455408963,0.7282677988|H,-4.7389129683,1.6818137973,2.410977462|H, -4.737811061,-0.6852590497,2.4080142432|H,-3.4098216308,-1.9438630111, 0.7228889994|H,-3.0654708433,-0.6433740674,2.9174935864|H,-3.066359701 4,1.6404524542,2.9198473711|C,-6.9165853462,0.4986645284,1.0390261648| C,-5.2249125531,-0.193581166,-0.2953702841|C,-5.2256325516,1.195635650 3,-0.2938074995|H,-6.7487786668,0.4975263475,2.1248023806|H,-4.9448282 304,-0.8425439628,-1.1083352676|H,-4.9462904166,1.846676088,-1.1053652 341|H,-7.9933960246,0.4983482432,0.8243619523|O,-6.3089992496,1.647546 8708,0.4560337954|O,-6.3078152271,-0.6482850534,0.4534388457||Version= EM64W-G09RevD.01|State=1-A|HF=-500.488669|RMSD=7.096e-009|RMSF=2.616e- 006|Dipole=-0.1111456,0.0000644,-0.1023071|Quadrupole=-1.048233,-1.327 0694,2.3753024,0.0021998,-2.046773,-0.005268|PG=C01 [X(C9H12O2)]||@ In the beginning the Universe was created. This has made a lot of people very angry and been widely regarded as a bad move. -D.Adams Job cpu time: 0 days 0 hours 19 minutes 29.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 06 13:50:03 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=4,29=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=1,24=100,25=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=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 2\pth115-ex2-endo-ts-b3lyp.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.3664982202,-0.2016584613,0.0451186791 C,0,-2.3673510775,1.2060969434,0.0466494507 C,0,-3.3098564738,1.8653260888,0.8210888651 C,0,-3.7558679929,1.2781608483,2.1446859462 C,0,-3.7550946343,-0.2800173299,2.1429352881 C,0,-3.3081959115,-0.8637339022,0.8181177023 H,0,-1.8007705696,-0.7410044538,-0.7121477689 H,0,-1.8022968304,1.7477727309,-0.7094564769 H,0,-3.412784799,2.9455408963,0.7282677988 H,0,-4.7389129683,1.6818137973,2.410977462 H,0,-4.737811061,-0.6852590497,2.4080142432 H,0,-3.4098216308,-1.9438630111,0.7228889994 H,0,-3.0654708433,-0.6433740674,2.9174935864 H,0,-3.0663597014,1.6404524542,2.9198473711 C,0,-6.9165853462,0.4986645284,1.0390261648 C,0,-5.2249125531,-0.193581166,-0.2953702841 C,0,-5.2256325516,1.1956356503,-0.2938074995 H,0,-6.7487786668,0.4975263475,2.1248023806 H,0,-4.9448282304,-0.8425439628,-1.1083352676 H,0,-4.9462904166,1.846676088,-1.1053652341 H,0,-7.9933960246,0.4983482432,0.8243619523 O,0,-6.3089992496,1.6475468708,0.4560337954 O,0,-6.3078152271,-0.6482850534,0.4534388457 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4078 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3866 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0883 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3866 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0883 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.5151 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0891 calculate D2E/DX2 analytically ! ! R8 R(3,17) 2.3155 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5582 calculate D2E/DX2 analytically ! ! R10 R(4,10) 1.0955 calculate D2E/DX2 analytically ! ! R11 R(4,14) 1.0989 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.5151 calculate D2E/DX2 analytically ! ! R13 R(5,11) 1.0955 calculate D2E/DX2 analytically ! ! R14 R(5,13) 1.0989 calculate D2E/DX2 analytically ! ! R15 R(6,12) 1.0891 calculate D2E/DX2 analytically ! ! R16 R(6,16) 2.3158 calculate D2E/DX2 analytically ! ! R17 R(10,18) 2.3503 calculate D2E/DX2 analytically ! ! R18 R(11,18) 2.3501 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.0987 calculate D2E/DX2 analytically ! ! R20 R(15,21) 1.098 calculate D2E/DX2 analytically ! ! R21 R(15,22) 1.4244 calculate D2E/DX2 analytically ! ! R22 R(15,23) 1.4244 calculate D2E/DX2 analytically ! ! R23 R(16,17) 1.3892 calculate D2E/DX2 analytically ! ! R24 R(16,19) 1.0773 calculate D2E/DX2 analytically ! ! R25 R(16,23) 1.3929 calculate D2E/DX2 analytically ! ! R26 R(17,20) 1.0773 calculate D2E/DX2 analytically ! ! R27 R(17,22) 1.3929 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 118.4546 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.7791 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 120.2856 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 118.4537 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 119.779 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 120.2862 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.2492 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 119.2225 calculate D2E/DX2 analytically ! ! A9 A(2,3,17) 98.9723 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 115.5323 calculate D2E/DX2 analytically ! ! A11 A(4,3,17) 93.7261 calculate D2E/DX2 analytically ! ! A12 A(9,3,17) 99.6503 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 112.7312 calculate D2E/DX2 analytically ! ! A14 A(3,4,10) 109.4934 calculate D2E/DX2 analytically ! ! A15 A(3,4,14) 107.6837 calculate D2E/DX2 analytically ! ! A16 A(5,4,10) 111.6642 calculate D2E/DX2 analytically ! ! A17 A(5,4,14) 109.2791 calculate D2E/DX2 analytically ! ! A18 A(10,4,14) 105.6697 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 112.73 calculate D2E/DX2 analytically ! ! A20 A(4,5,11) 111.6652 calculate D2E/DX2 analytically ! ! A21 A(4,5,13) 109.2796 calculate D2E/DX2 analytically ! ! A22 A(6,5,11) 109.4901 calculate D2E/DX2 analytically ! ! A23 A(6,5,13) 107.6878 calculate D2E/DX2 analytically ! ! A24 A(11,5,13) 105.6688 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 120.2531 calculate D2E/DX2 analytically ! ! A26 A(1,6,12) 119.2215 calculate D2E/DX2 analytically ! ! A27 A(1,6,16) 98.9681 calculate D2E/DX2 analytically ! ! A28 A(5,6,12) 115.5331 calculate D2E/DX2 analytically ! ! A29 A(5,6,16) 93.7162 calculate D2E/DX2 analytically ! ! A30 A(12,6,16) 99.656 calculate D2E/DX2 analytically ! ! A31 A(4,10,18) 123.5098 calculate D2E/DX2 analytically ! ! A32 A(5,11,18) 123.5202 calculate D2E/DX2 analytically ! ! A33 A(18,15,21) 110.0597 calculate D2E/DX2 analytically ! ! A34 A(18,15,22) 109.8871 calculate D2E/DX2 analytically ! ! A35 A(18,15,23) 109.8871 calculate D2E/DX2 analytically ! ! A36 A(21,15,22) 109.7876 calculate D2E/DX2 analytically ! ! A37 A(21,15,23) 109.7871 calculate D2E/DX2 analytically ! ! A38 A(22,15,23) 107.3907 calculate D2E/DX2 analytically ! ! A39 A(6,16,17) 106.8146 calculate D2E/DX2 analytically ! ! A40 A(6,16,19) 88.4721 calculate D2E/DX2 analytically ! ! A41 A(6,16,23) 106.8891 calculate D2E/DX2 analytically ! ! A42 A(17,16,19) 127.1136 calculate D2E/DX2 analytically ! ! A43 A(17,16,23) 108.9921 calculate D2E/DX2 analytically ! ! A44 A(19,16,23) 114.2785 calculate D2E/DX2 analytically ! ! A45 A(3,17,16) 106.8178 calculate D2E/DX2 analytically ! ! A46 A(3,17,20) 88.4758 calculate D2E/DX2 analytically ! ! A47 A(3,17,22) 106.8861 calculate D2E/DX2 analytically ! ! A48 A(16,17,20) 127.1109 calculate D2E/DX2 analytically ! ! A49 A(16,17,22) 108.9927 calculate D2E/DX2 analytically ! ! A50 A(20,17,22) 114.2777 calculate D2E/DX2 analytically ! ! A51 A(10,18,11) 60.4747 calculate D2E/DX2 analytically ! ! A52 A(10,18,15) 104.5025 calculate D2E/DX2 analytically ! ! A53 A(11,18,15) 104.4958 calculate D2E/DX2 analytically ! ! A54 A(15,22,17) 106.8826 calculate D2E/DX2 analytically ! ! A55 A(15,23,16) 106.8829 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.0001 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -166.1614 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 166.1627 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.0014 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -34.426 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 171.6762 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,16) 65.246 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,5) 159.4835 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,12) 5.5857 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,16) -100.8445 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) 34.4325 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,9) -171.6791 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,17) -65.2528 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,4) -159.4786 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,9) -5.5902 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,17) 100.8361 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) -32.6226 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,10) -157.575 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,14) 87.9947 calculate D2E/DX2 analytically ! ! D20 D(9,3,4,5) 172.571 calculate D2E/DX2 analytically ! ! D21 D(9,3,4,10) 47.6186 calculate D2E/DX2 analytically ! ! D22 D(9,3,4,14) -66.8117 calculate D2E/DX2 analytically ! ! D23 D(17,3,4,5) 70.0218 calculate D2E/DX2 analytically ! ! D24 D(17,3,4,10) -54.9306 calculate D2E/DX2 analytically ! ! D25 D(17,3,4,14) -169.3609 calculate D2E/DX2 analytically ! ! D26 D(2,3,17,16) 56.5243 calculate D2E/DX2 analytically ! ! D27 D(2,3,17,20) -71.9747 calculate D2E/DX2 analytically ! ! D28 D(2,3,17,22) 173.0795 calculate D2E/DX2 analytically ! ! D29 D(4,3,17,16) -64.8996 calculate D2E/DX2 analytically ! ! D30 D(4,3,17,20) 166.6015 calculate D2E/DX2 analytically ! ! D31 D(4,3,17,22) 51.6557 calculate D2E/DX2 analytically ! ! D32 D(9,3,17,16) 178.4076 calculate D2E/DX2 analytically ! ! D33 D(9,3,17,20) 49.9087 calculate D2E/DX2 analytically ! ! D34 D(9,3,17,22) -65.0371 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,6) 0.0131 calculate D2E/DX2 analytically ! ! D36 D(3,4,5,11) -123.7424 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,13) 119.7174 calculate D2E/DX2 analytically ! ! D38 D(10,4,5,6) 123.7731 calculate D2E/DX2 analytically ! ! D39 D(10,4,5,11) 0.0176 calculate D2E/DX2 analytically ! ! D40 D(10,4,5,13) -116.5226 calculate D2E/DX2 analytically ! ! D41 D(14,4,5,6) -119.6864 calculate D2E/DX2 analytically ! ! D42 D(14,4,5,11) 116.5581 calculate D2E/DX2 analytically ! ! D43 D(14,4,5,13) 0.0179 calculate D2E/DX2 analytically ! ! D44 D(3,4,10,18) 101.4782 calculate D2E/DX2 analytically ! ! D45 D(5,4,10,18) -24.0901 calculate D2E/DX2 analytically ! ! D46 D(14,4,10,18) -142.8021 calculate D2E/DX2 analytically ! ! D47 D(4,5,6,1) 32.6015 calculate D2E/DX2 analytically ! ! D48 D(4,5,6,12) -172.5834 calculate D2E/DX2 analytically ! ! D49 D(4,5,6,16) -70.0326 calculate D2E/DX2 analytically ! ! D50 D(11,5,6,1) 157.5519 calculate D2E/DX2 analytically ! ! D51 D(11,5,6,12) -47.6331 calculate D2E/DX2 analytically ! ! D52 D(11,5,6,16) 54.9177 calculate D2E/DX2 analytically ! ! D53 D(13,5,6,1) -88.0185 calculate D2E/DX2 analytically ! ! D54 D(13,5,6,12) 66.7966 calculate D2E/DX2 analytically ! ! D55 D(13,5,6,16) 169.3474 calculate D2E/DX2 analytically ! ! D56 D(4,5,11,18) 24.0667 calculate D2E/DX2 analytically ! ! D57 D(6,5,11,18) -101.4983 calculate D2E/DX2 analytically ! ! D58 D(13,5,11,18) 142.7792 calculate D2E/DX2 analytically ! ! D59 D(1,6,16,17) -56.5208 calculate D2E/DX2 analytically ! ! D60 D(1,6,16,19) 71.9789 calculate D2E/DX2 analytically ! ! D61 D(1,6,16,23) -173.0753 calculate D2E/DX2 analytically ! ! D62 D(5,6,16,17) 64.9042 calculate D2E/DX2 analytically ! ! D63 D(5,6,16,19) -166.5961 calculate D2E/DX2 analytically ! ! D64 D(5,6,16,23) -51.6503 calculate D2E/DX2 analytically ! ! D65 D(12,6,16,17) -178.4036 calculate D2E/DX2 analytically ! ! D66 D(12,6,16,19) -49.9039 calculate D2E/DX2 analytically ! ! D67 D(12,6,16,23) 65.0419 calculate D2E/DX2 analytically ! ! D68 D(4,10,18,11) 26.0372 calculate D2E/DX2 analytically ! ! D69 D(4,10,18,15) -72.6267 calculate D2E/DX2 analytically ! ! D70 D(5,11,18,10) -26.0273 calculate D2E/DX2 analytically ! ! D71 D(5,11,18,15) 72.6479 calculate D2E/DX2 analytically ! ! D72 D(21,15,18,10) -148.6576 calculate D2E/DX2 analytically ! ! D73 D(21,15,18,11) 148.6578 calculate D2E/DX2 analytically ! ! D74 D(22,15,18,10) -27.6373 calculate D2E/DX2 analytically ! ! D75 D(22,15,18,11) -90.3218 calculate D2E/DX2 analytically ! ! D76 D(23,15,18,10) 90.3226 calculate D2E/DX2 analytically ! ! D77 D(23,15,18,11) 27.6381 calculate D2E/DX2 analytically ! ! D78 D(18,15,22,17) 110.4297 calculate D2E/DX2 analytically ! ! D79 D(21,15,22,17) -128.3864 calculate D2E/DX2 analytically ! ! D80 D(23,15,22,17) -9.0666 calculate D2E/DX2 analytically ! ! D81 D(18,15,23,16) -110.4293 calculate D2E/DX2 analytically ! ! D82 D(21,15,23,16) 128.3872 calculate D2E/DX2 analytically ! ! D83 D(22,15,23,16) 9.067 calculate D2E/DX2 analytically ! ! D84 D(6,16,17,3) -0.001 calculate D2E/DX2 analytically ! ! D85 D(6,16,17,20) 101.1761 calculate D2E/DX2 analytically ! ! D86 D(6,16,17,22) -115.1486 calculate D2E/DX2 analytically ! ! D87 D(19,16,17,3) -101.1715 calculate D2E/DX2 analytically ! ! D88 D(19,16,17,20) 0.0055 calculate D2E/DX2 analytically ! ! D89 D(19,16,17,22) 143.6809 calculate D2E/DX2 analytically ! ! D90 D(23,16,17,3) 115.1482 calculate D2E/DX2 analytically ! ! D91 D(23,16,17,20) -143.6748 calculate D2E/DX2 analytically ! ! D92 D(23,16,17,22) 0.0006 calculate D2E/DX2 analytically ! ! D93 D(6,16,23,15) 109.4377 calculate D2E/DX2 analytically ! ! D94 D(17,16,23,15) -5.6633 calculate D2E/DX2 analytically ! ! D95 D(19,16,23,15) -154.4555 calculate D2E/DX2 analytically ! ! D96 D(3,17,22,15) -109.4411 calculate D2E/DX2 analytically ! ! D97 D(16,17,22,15) 5.6624 calculate D2E/DX2 analytically ! ! D98 D(20,17,22,15) 154.4496 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.366498 -0.201658 0.045119 2 6 0 -2.367351 1.206097 0.046649 3 6 0 -3.309856 1.865326 0.821089 4 6 0 -3.755868 1.278161 2.144686 5 6 0 -3.755095 -0.280017 2.142935 6 6 0 -3.308196 -0.863734 0.818118 7 1 0 -1.800771 -0.741004 -0.712148 8 1 0 -1.802297 1.747773 -0.709456 9 1 0 -3.412785 2.945541 0.728268 10 1 0 -4.738913 1.681814 2.410977 11 1 0 -4.737811 -0.685259 2.408014 12 1 0 -3.409822 -1.943863 0.722889 13 1 0 -3.065471 -0.643374 2.917494 14 1 0 -3.066360 1.640452 2.919847 15 6 0 -6.916585 0.498665 1.039026 16 6 0 -5.224913 -0.193581 -0.295370 17 6 0 -5.225633 1.195636 -0.293807 18 1 0 -6.748779 0.497526 2.124802 19 1 0 -4.944828 -0.842544 -1.108335 20 1 0 -4.946290 1.846676 -1.105365 21 1 0 -7.993396 0.498348 0.824362 22 8 0 -6.308999 1.647547 0.456034 23 8 0 -6.307815 -0.648285 0.453439 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407756 0.000000 3 C 2.400933 1.386599 0.000000 4 C 2.920342 2.516929 1.515123 0.000000 5 C 2.516977 2.920408 2.558909 1.558179 0.000000 6 C 1.386602 2.400948 2.729062 2.558888 1.515119 7 H 1.088299 2.165177 3.379514 4.007609 3.490471 8 H 2.165176 1.088299 2.151540 3.490430 4.007679 9 H 3.386188 2.140841 1.089070 2.214521 3.538741 10 H 3.843580 3.382404 2.145606 1.095547 2.211001 11 H 3.382347 3.843482 3.326089 2.211011 1.095545 12 H 2.140835 3.386191 3.811766 3.538742 2.214526 13 H 2.989015 3.485636 3.278447 2.183157 1.098886 14 H 3.485290 2.988736 2.124770 1.098887 2.183152 15 C 4.709734 4.709650 3.863127 3.438056 3.438020 16 C 2.878633 3.200271 3.025396 3.205931 2.848363 17 C 3.200305 2.878505 2.315530 2.848380 3.205893 18 H 4.900849 4.900786 3.923867 3.093105 3.093064 19 H 2.896373 3.489170 3.705182 4.061177 3.507515 20 H 3.489214 2.896275 2.527744 3.507584 4.061186 21 H 5.723566 5.723472 4.878953 4.506441 4.506405 22 O 4.373983 3.987363 3.029117 3.083257 3.617122 23 O 3.987503 4.373953 3.929525 3.617174 3.083245 6 7 8 9 10 6 C 0.000000 7 H 2.151536 0.000000 8 H 3.379524 2.488779 0.000000 9 H 3.811769 4.273641 2.468881 0.000000 10 H 3.326254 4.925103 4.285461 2.487395 0.000000 11 H 2.145559 4.285408 4.924988 4.214256 2.367075 12 H 1.089071 2.468855 4.273631 4.889408 4.214458 13 H 2.124818 3.844905 4.524153 4.218252 2.909204 14 H 3.278216 4.523764 3.844635 2.574158 1.748741 15 C 3.863341 5.547517 5.547379 4.284903 2.832728 16 C 2.315764 3.492581 3.956592 3.766395 3.328306 17 C 3.025549 3.956673 3.492398 2.719048 2.790901 18 H 3.924037 5.836525 5.836422 4.367143 2.350318 19 H 2.527891 3.170548 4.091986 4.479939 4.335936 20 H 3.705329 4.092066 3.170366 2.630847 3.526308 21 H 4.879181 6.499651 6.499490 5.194226 3.809147 22 O 3.929689 5.233923 4.656048 3.185429 2.507618 23 O 3.029377 4.656247 5.233843 4.623020 3.423853 11 12 13 14 15 11 H 0.000000 12 H 2.487426 0.000000 13 H 1.748727 2.574129 0.000000 14 H 2.909408 4.218046 2.283828 0.000000 15 C 2.832465 4.285239 4.434408 4.434569 0.000000 16 C 2.790574 2.719355 3.897178 4.284933 2.263090 17 C 3.327999 3.766602 4.284940 3.897165 2.263081 18 H 2.350145 4.367422 3.936594 3.936824 1.098668 19 H 3.525948 2.631070 4.447353 5.091186 3.209023 20 H 4.335665 4.480116 5.091289 4.447359 3.208989 21 H 3.808899 5.194598 5.474411 5.474591 1.097999 22 O 3.423572 4.623275 4.672000 4.072486 1.424420 23 O 2.507318 3.185827 4.072393 4.672101 1.424432 16 17 18 19 20 16 C 0.000000 17 C 1.389218 0.000000 18 H 2.942284 2.942279 0.000000 19 H 1.077271 2.212800 3.937411 0.000000 20 H 2.212775 1.077270 3.937404 2.689222 0.000000 21 H 3.065464 3.065457 1.800061 3.850594 3.850544 22 O 2.264863 1.392900 2.073823 3.241723 2.081969 23 O 1.392892 2.264849 2.073834 2.081972 3.241674 21 22 23 21 H 0.000000 22 O 2.072080 0.000000 23 O 2.072085 2.295834 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.109710 -0.703730 -0.726729 2 6 0 2.109584 0.704027 -0.726620 3 6 0 1.193929 1.364524 0.078349 4 6 0 0.792329 0.778929 1.416779 5 6 0 0.792296 -0.779251 1.416607 6 6 0 1.194181 -1.364538 0.078133 7 1 0 2.649434 -1.244133 -1.502008 8 1 0 2.649192 1.244646 -1.501829 9 1 0 1.088460 2.444697 -0.012076 10 1 0 -0.181027 1.183356 1.715511 11 1 0 -0.181160 -1.183719 1.714949 12 1 0 1.088897 -2.444711 -0.012518 13 1 0 1.507363 -1.142177 2.167948 14 1 0 1.507649 1.141651 2.167979 15 6 0 -2.404104 -0.000064 0.418668 16 6 0 -0.758520 -0.694529 -0.971061 17 6 0 -0.758522 0.694689 -0.970905 18 1 0 -2.199936 -0.000189 1.498199 19 1 0 -0.506201 -1.344459 -1.792304 20 1 0 -0.506274 1.344763 -1.792054 21 1 0 -3.487515 -0.000044 0.240280 22 8 0 -1.815884 1.147915 -0.185578 23 8 0 -1.815888 -1.147918 -0.185848 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100651 1.0127364 0.9486774 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 3.986774767574 -1.329856173540 -1.373319176093 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 3.986774767574 -1.329856173540 -1.373319176093 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 3.986774767574 -1.329856173540 -1.373319176093 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 3.986774767574 -1.329856173540 -1.373319176093 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 3.986536149049 1.330418045679 -1.373112322851 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 3.986536149049 1.330418045679 -1.373112322851 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 3.986536149049 1.330418045679 -1.373112322851 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 3.986536149049 1.330418045679 -1.373112322851 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 2.256198463390 2.578576533835 0.148058535420 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 2.256198463390 2.578576533835 0.148058535420 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 2.256198463390 2.578576533835 0.148058535420 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 2.256198463390 2.578576533835 0.148058535420 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 1.497284089541 1.471961566499 2.677323945940 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 1.497284089541 1.471961566499 2.677323945940 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 1.497284089541 1.471961566499 2.677323945940 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 1.497284089541 1.471961566499 2.677323945940 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 1.497222371710 -1.472570659320 2.676999448429 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 18 SP 3 bf 62 - 65 1.497222371710 -1.472570659320 2.676999448429 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 19 SP 1 bf 66 - 69 1.497222371710 -1.472570659320 2.676999448429 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 1.497222371710 -1.472570659320 2.676999448429 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 2.256674456773 -2.578603422219 0.147650227626 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 22 SP 3 bf 77 - 80 2.256674456773 -2.578603422219 0.147650227626 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 23 SP 1 bf 81 - 84 2.256674456773 -2.578603422219 0.147650227626 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 2.256674456773 -2.578603422219 0.147650227626 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 5.006705434692 -2.351069951704 -2.838383299234 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 26 S 1 bf 92 - 92 5.006705434692 -2.351069951704 -2.838383299234 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 5.006247707850 2.352040932776 -2.838044695139 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 5.006247707850 2.352040932776 -2.838044695139 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 2.056890705194 4.619807630453 -0.022819438493 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 2.056890705194 4.619807630453 -0.022819438493 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 -0.342092361261 2.236218253410 3.241845691655 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 -0.342092361261 2.236218253410 3.241845691655 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 -0.342343119302 -2.236905020539 3.240783695814 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 -0.342343119302 -2.236905020539 3.240783695814 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 2.057717479046 -4.619833920434 -0.023655299881 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 2.057717479046 -4.619833920434 -0.023655299881 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 2.848503863944 -2.158401956486 4.096827563601 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 2.848503863944 -2.158401956486 4.096827563601 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 2.849042934605 2.157407289373 4.096886958932 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 2.849042934605 2.157407289373 4.096886958932 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 -4.543097359702 -0.000120446018 0.791168465089 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 42 SP 3 bf 108 - 111 -4.543097359702 -0.000120446018 0.791168465089 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 43 SP 1 bf 112 - 115 -4.543097359702 -0.000120446018 0.791168465089 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 -4.543097359702 -0.000120446018 0.791168465089 0.8000000000D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 -1.433395826512 -1.312469788022 -1.835040103089 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C16 Shell 46 SP 3 bf 123 - 126 -1.433395826512 -1.312469788022 -1.835040103089 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C16 Shell 47 SP 1 bf 127 - 130 -1.433395826512 -1.312469788022 -1.835040103089 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 -1.433395826512 -1.312469788022 -1.835040103089 0.8000000000D+00 0.1000000000D+01 Atom C17 Shell 49 S 6 bf 137 - 137 -1.433398279237 1.312771531091 -1.834745156741 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C17 Shell 50 SP 3 bf 138 - 141 -1.433398279237 1.312771531091 -1.834745156741 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C17 Shell 51 SP 1 bf 142 - 145 -1.433398279237 1.312771531091 -1.834745156741 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 52 D 1 bf 146 - 151 -1.433398279237 1.312771531091 -1.834745156741 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 53 S 3 bf 152 - 152 -4.157276471446 -0.000356309511 2.831185317419 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 54 S 1 bf 153 - 153 -4.157276471446 -0.000356309511 2.831185317419 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 55 S 3 bf 154 - 154 -0.956581738452 -2.540658543358 -3.386962891114 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 56 S 1 bf 155 - 155 -0.956581738452 -2.540658543358 -3.386962891114 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 57 S 3 bf 156 - 156 -0.956719221803 2.541234690449 -3.386491806029 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 58 S 1 bf 157 - 157 -0.956719221803 2.541234690449 -3.386491806029 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 59 S 3 bf 158 - 158 -6.590447716677 -0.000083887343 0.454063634042 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 60 S 1 bf 159 - 159 -6.590447716677 -0.000083887343 0.454063634042 0.1612777588D+00 0.1000000000D+01 Atom O22 Shell 61 S 6 bf 160 - 160 -3.431523640478 2.169245805197 -0.350691039032 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O22 Shell 62 SP 3 bf 161 - 164 -3.431523640478 2.169245805197 -0.350691039032 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O22 Shell 63 SP 1 bf 165 - 168 -3.431523640478 2.169245805197 -0.350691039032 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O22 Shell 64 D 1 bf 169 - 174 -3.431523640478 2.169245805197 -0.350691039032 0.8000000000D+00 0.1000000000D+01 Atom O23 Shell 65 S 6 bf 175 - 175 -3.431531421011 -2.169251097072 -0.351201287712 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O23 Shell 66 SP 3 bf 176 - 179 -3.431531421011 -2.169251097072 -0.351201287712 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O23 Shell 67 SP 1 bf 180 - 183 -3.431531421011 -2.169251097072 -0.351201287712 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O23 Shell 68 D 1 bf 184 - 189 -3.431531421011 -2.169251097072 -0.351201287712 0.8000000000D+00 0.1000000000D+01 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 650.5330519572 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 2\pth115-ex2-endo-ts-b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.488668995 A.U. after 1 cycles NFock= 1 Conv=0.75D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.78D+02 8.74D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.96D+01 1.04D+00. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 2.55D-01 9.84D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 6.80D-04 4.83D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.05D-06 1.29D-04. 54 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.07D-10 3.72D-06. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 6.88D-13 1.01D-07. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 5.72D-16 3.26D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 405 with 72 vectors. Isotropic polarizability for W= 0.000000 101.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17684 -19.17683 -10.29230 -10.23860 -10.23802 Alpha occ. eigenvalues -- -10.18644 -10.18641 -10.18037 -10.18019 -10.16936 Alpha occ. eigenvalues -- -10.16886 -1.10717 -1.01320 -0.82908 -0.76591 Alpha occ. eigenvalues -- -0.73370 -0.72868 -0.64376 -0.61453 -0.60399 Alpha occ. eigenvalues -- -0.58468 -0.53238 -0.51154 -0.49418 -0.47020 Alpha occ. eigenvalues -- -0.44671 -0.44355 -0.44105 -0.40558 -0.39790 Alpha occ. eigenvalues -- -0.38963 -0.38415 -0.37329 -0.35526 -0.34882 Alpha occ. eigenvalues -- -0.32858 -0.31942 -0.31708 -0.28626 -0.19801 Alpha occ. eigenvalues -- -0.18560 Alpha virt. eigenvalues -- -0.00699 0.01019 0.08379 0.11232 0.11913 Alpha virt. eigenvalues -- 0.12247 0.12316 0.13517 0.14424 0.14526 Alpha virt. eigenvalues -- 0.16394 0.17144 0.17765 0.19270 0.19777 Alpha virt. eigenvalues -- 0.20300 0.22888 0.23612 0.24272 0.24911 Alpha virt. eigenvalues -- 0.30439 0.31363 0.32662 0.37014 0.43216 Alpha virt. eigenvalues -- 0.47398 0.47798 0.49140 0.50831 0.52317 Alpha virt. eigenvalues -- 0.54653 0.54787 0.54867 0.56891 0.57935 Alpha virt. eigenvalues -- 0.60743 0.61335 0.61823 0.63631 0.66309 Alpha virt. eigenvalues -- 0.67863 0.71283 0.72293 0.74094 0.75190 Alpha virt. eigenvalues -- 0.77536 0.79575 0.79877 0.81070 0.82847 Alpha virt. eigenvalues -- 0.84210 0.85443 0.86451 0.88061 0.88445 Alpha virt. eigenvalues -- 0.88520 0.88709 0.89806 0.91385 0.93717 Alpha virt. eigenvalues -- 0.94030 0.95123 1.00793 1.01439 1.02295 Alpha virt. eigenvalues -- 1.02725 1.09209 1.09920 1.11414 1.14921 Alpha virt. eigenvalues -- 1.15186 1.18945 1.20405 1.25127 1.26439 Alpha virt. eigenvalues -- 1.36726 1.37045 1.39833 1.42705 1.43216 Alpha virt. eigenvalues -- 1.43859 1.47574 1.49204 1.52642 1.58528 Alpha virt. eigenvalues -- 1.63998 1.66109 1.72044 1.72342 1.75845 Alpha virt. eigenvalues -- 1.77089 1.79419 1.86001 1.87778 1.88534 Alpha virt. eigenvalues -- 1.90842 1.93561 1.95824 1.97652 1.97838 Alpha virt. eigenvalues -- 1.98101 2.00054 2.01937 2.04160 2.08890 Alpha virt. eigenvalues -- 2.12023 2.14082 2.16020 2.23012 2.25488 Alpha virt. eigenvalues -- 2.26202 2.27990 2.29193 2.30961 2.31855 Alpha virt. eigenvalues -- 2.37117 2.40151 2.43436 2.44810 2.45144 Alpha virt. eigenvalues -- 2.48408 2.52226 2.54538 2.59890 2.62741 Alpha virt. eigenvalues -- 2.64518 2.67569 2.69296 2.69442 2.73616 Alpha virt. eigenvalues -- 2.76593 2.80389 2.86687 2.87995 2.94457 Alpha virt. eigenvalues -- 3.10576 3.13120 4.00623 4.10577 4.12766 Alpha virt. eigenvalues -- 4.25202 4.26809 4.36206 4.37017 4.44858 Alpha virt. eigenvalues -- 4.48934 4.64965 4.87451 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17684 -19.17683 -10.29230 -10.23860 -10.23802 1 1 C 1S 0.00002 0.00000 -0.00002 -0.00008 -0.00004 2 2S 0.00011 0.00002 -0.00007 -0.00010 -0.00006 3 2PX -0.00001 0.00000 0.00002 0.00007 0.00005 4 2PY 0.00000 0.00001 -0.00005 -0.00001 0.00000 5 2PZ -0.00002 -0.00001 0.00001 0.00003 -0.00001 6 3S -0.00117 -0.00004 0.00019 0.00041 -0.00110 7 3PX 0.00046 0.00000 -0.00024 0.00002 0.00054 8 3PY -0.00018 0.00020 0.00025 -0.00017 -0.00035 9 3PZ -0.00028 0.00005 0.00019 -0.00007 -0.00057 10 4XX 0.00001 0.00000 -0.00001 -0.00006 -0.00003 11 4YY 0.00002 0.00001 -0.00003 -0.00006 -0.00005 12 4ZZ 0.00004 0.00001 -0.00003 -0.00007 -0.00004 13 4XY 0.00000 -0.00001 -0.00001 0.00002 0.00001 14 4XZ 0.00002 0.00001 -0.00002 0.00000 -0.00001 15 4YZ 0.00001 0.00000 0.00000 -0.00006 -0.00006 16 2 C 1S -0.00001 0.00002 -0.00002 -0.00009 0.00004 17 2S -0.00006 0.00009 -0.00007 -0.00010 0.00006 18 2PX 0.00000 0.00000 0.00002 0.00007 -0.00005 19 2PY -0.00001 -0.00001 0.00005 0.00001 0.00000 20 2PZ 0.00000 -0.00002 0.00001 0.00003 0.00001 21 3S 0.00078 -0.00087 0.00019 0.00040 0.00110 22 3PX -0.00032 0.00033 -0.00024 0.00002 -0.00054 23 3PY -0.00027 0.00000 -0.00025 0.00018 -0.00035 24 3PZ 0.00023 -0.00017 0.00019 -0.00007 0.00056 25 4XX -0.00001 0.00001 -0.00001 -0.00006 0.00003 26 4YY -0.00001 0.00002 -0.00003 -0.00006 0.00005 27 4ZZ -0.00002 0.00004 -0.00003 -0.00007 0.00004 28 4XY 0.00001 0.00001 0.00001 -0.00002 0.00001 29 4XZ -0.00001 0.00002 -0.00002 0.00000 0.00001 30 4YZ 0.00001 -0.00001 0.00000 0.00006 -0.00006 31 3 C 1S 0.00001 -0.00002 0.00004 -0.00011 0.00022 32 2S 0.00009 -0.00012 0.00012 -0.00041 0.00085 33 2PX -0.00001 -0.00002 -0.00003 0.00010 -0.00008 34 2PY 0.00000 0.00000 -0.00006 0.00008 -0.00015 35 2PZ 0.00001 0.00001 0.00003 -0.00003 0.00010 36 3S -0.00078 0.00084 -0.00079 0.00149 -0.00368 37 3PX 0.00006 0.00011 0.00019 -0.00090 0.00076 38 3PY 0.00037 -0.00032 0.00067 -0.00037 0.00137 39 3PZ -0.00011 -0.00021 -0.00037 0.00000 0.00002 40 4XX -0.00001 0.00003 0.00004 -0.00005 0.00013 41 4YY 0.00001 -0.00001 0.00004 -0.00020 0.00028 42 4ZZ 0.00001 -0.00001 0.00003 -0.00013 0.00020 43 4XY 0.00000 -0.00002 -0.00002 0.00007 -0.00010 44 4XZ 0.00001 -0.00001 0.00003 0.00009 -0.00012 45 4YZ 0.00001 0.00001 0.00002 0.00003 -0.00005 46 4 C 1S -0.00001 -0.00001 -0.00002 -0.00010 0.00014 47 2S -0.00004 -0.00004 -0.00005 -0.00012 0.00029 48 2PX 0.00003 -0.00001 0.00006 0.00013 -0.00015 49 2PY 0.00001 0.00000 0.00004 0.00004 0.00001 50 2PZ 0.00001 -0.00003 0.00000 0.00020 -0.00027 51 3S 0.00047 0.00016 0.00051 -0.00023 -0.00029 52 3PX -0.00001 -0.00012 -0.00002 -0.00054 0.00141 53 3PY -0.00014 0.00015 0.00001 -0.00019 0.00084 54 3PZ -0.00038 0.00025 -0.00041 -0.00027 0.00056 55 4XX -0.00003 0.00001 -0.00003 -0.00006 0.00011 56 4YY -0.00001 -0.00001 -0.00002 -0.00010 0.00010 57 4ZZ -0.00001 -0.00003 0.00002 -0.00011 0.00016 58 4XY 0.00000 0.00000 -0.00002 -0.00001 -0.00005 59 4XZ -0.00002 0.00002 -0.00003 -0.00001 0.00003 60 4YZ 0.00001 0.00000 -0.00001 -0.00004 -0.00003 61 5 C 1S 0.00000 -0.00001 -0.00002 -0.00010 -0.00014 62 2S 0.00000 -0.00006 -0.00005 -0.00012 -0.00029 63 2PX -0.00003 0.00001 0.00006 0.00013 0.00015 64 2PY 0.00001 -0.00001 -0.00004 -0.00004 0.00001 65 2PZ -0.00003 -0.00001 0.00000 0.00020 0.00028 66 3S -0.00021 0.00045 0.00051 -0.00023 0.00029 67 3PX -0.00008 -0.00009 -0.00001 -0.00054 -0.00141 68 3PY -0.00020 0.00000 -0.00001 0.00019 0.00084 69 3PZ 0.00045 -0.00010 -0.00041 -0.00027 -0.00057 70 4XX 0.00002 -0.00001 -0.00003 -0.00006 -0.00011 71 4YY 0.00000 -0.00001 -0.00002 -0.00010 -0.00010 72 4ZZ -0.00002 -0.00002 0.00002 -0.00011 -0.00016 73 4XY 0.00000 0.00000 0.00002 0.00001 -0.00005 74 4XZ 0.00003 0.00000 -0.00003 -0.00001 -0.00003 75 4YZ 0.00000 -0.00001 0.00001 0.00004 -0.00003 76 6 C 1S -0.00002 0.00000 0.00004 -0.00011 -0.00023 77 2S -0.00015 -0.00002 0.00012 -0.00041 -0.00085 78 2PX -0.00001 -0.00002 -0.00003 0.00010 0.00008 79 2PY 0.00000 0.00000 0.00006 -0.00008 -0.00015 80 2PZ 0.00000 0.00001 0.00003 -0.00003 -0.00010 81 3S 0.00115 0.00002 -0.00079 0.00147 0.00369 82 3PX 0.00004 0.00012 0.00019 -0.00090 -0.00076 83 3PY 0.00049 -0.00005 -0.00067 0.00036 0.00137 84 3PZ -0.00008 -0.00022 -0.00037 0.00000 -0.00002 85 4XX 0.00002 0.00001 0.00004 -0.00005 -0.00013 86 4YY -0.00002 0.00000 0.00004 -0.00020 -0.00028 87 4ZZ -0.00002 0.00000 0.00003 -0.00013 -0.00020 88 4XY 0.00001 0.00001 0.00002 -0.00007 -0.00010 89 4XZ -0.00001 0.00000 0.00003 0.00009 0.00012 90 4YZ 0.00000 -0.00001 -0.00002 -0.00003 -0.00005 91 7 H 1S 0.00001 0.00002 0.00003 0.00001 -0.00001 92 2S -0.00009 0.00005 0.00012 -0.00020 -0.00028 93 8 H 1S 0.00001 0.00002 0.00003 0.00001 0.00002 94 2S 0.00010 -0.00003 0.00012 -0.00020 0.00028 95 9 H 1S 0.00000 -0.00001 -0.00002 -0.00006 0.00005 96 2S -0.00008 0.00006 -0.00025 -0.00007 -0.00001 97 10 H 1S -0.00007 0.00007 -0.00007 -0.00004 0.00018 98 2S 0.00016 -0.00042 0.00010 -0.00027 0.00023 99 11 H 1S 0.00010 0.00000 -0.00007 -0.00004 -0.00018 100 2S -0.00041 -0.00018 0.00010 -0.00027 -0.00023 101 12 H 1S -0.00001 -0.00001 -0.00002 -0.00006 -0.00005 102 2S 0.00010 -0.00002 -0.00025 -0.00007 0.00001 103 13 H 1S -0.00003 -0.00001 0.00001 0.00005 0.00013 104 2S -0.00012 0.00002 0.00012 0.00049 0.00083 105 14 H 1S 0.00001 -0.00003 0.00001 0.00005 -0.00013 106 2S 0.00010 -0.00008 0.00012 0.00049 -0.00082 107 15 C 1S 0.00001 0.00002 0.99303 0.00001 0.00000 108 2S 0.00014 0.00032 0.04864 -0.00058 0.00000 109 2PX 0.00006 0.00015 0.00077 0.00008 0.00000 110 2PY -0.00039 0.00016 0.00000 0.00000 0.00008 111 2PZ -0.00008 -0.00019 -0.00067 -0.00010 0.00000 112 3S -0.00112 -0.00263 -0.01350 0.00274 0.00001 113 3PX -0.00017 -0.00039 -0.00060 0.00136 0.00000 114 3PY 0.00105 -0.00044 0.00000 0.00000 0.00025 115 3PZ 0.00023 0.00053 -0.00001 -0.00099 0.00000 116 4XX 0.00003 0.00008 -0.00875 0.00007 0.00000 117 4YY 0.00015 0.00036 -0.00875 0.00003 0.00000 118 4ZZ 0.00004 0.00009 -0.00878 0.00002 0.00000 119 4XY -0.00012 0.00005 0.00000 0.00000 -0.00002 120 4XZ -0.00004 -0.00009 -0.00006 -0.00025 0.00000 121 4YZ 0.00015 -0.00006 0.00000 0.00000 0.00003 122 16 C 1S 0.00001 0.00000 -0.00012 0.70023 0.70416 123 2S 0.00026 0.00017 -0.00038 0.03451 0.03569 124 2PX -0.00026 -0.00006 -0.00006 -0.00041 -0.00036 125 2PY -0.00013 -0.00008 -0.00014 -0.00024 0.00010 126 2PZ 0.00020 0.00005 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0.00527 148 4ZZ -0.00003 149 4XY 0.01112 150 4XZ 0.01091 151 4YZ 0.01425 152 18 H 1S 0.54161 153 2S 0.31784 154 19 H 1S 0.52970 155 2S 0.30213 156 20 H 1S 0.52971 157 2S 0.30213 158 21 H 1S 0.54013 159 2S 0.30933 160 22 O 1S 1.99234 161 2S 0.89932 162 2PX 0.93697 163 2PY 0.96356 164 2PZ 1.01237 165 3S 1.00625 166 3PX 0.52122 167 3PY 0.55959 168 3PZ 0.56879 169 4XX 0.00128 170 4YY -0.00122 171 4ZZ -0.00484 172 4XY 0.00765 173 4XZ 0.00371 174 4YZ 0.00696 175 23 O 1S 1.99234 176 2S 0.89932 177 2PX 0.93697 178 2PY 0.96358 179 2PZ 1.01234 180 3S 1.00625 181 3PX 0.52122 182 3PY 0.55961 183 3PZ 0.56877 184 4XX 0.00128 185 4YY -0.00122 186 4ZZ -0.00484 187 4XY 0.00766 188 4XZ 0.00371 189 4YZ 0.00696 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.906191 0.509920 -0.043942 -0.031230 -0.023519 0.553445 2 C 0.509920 4.906261 0.553410 -0.023518 -0.031232 -0.043943 3 C -0.043942 0.553410 4.999284 0.374473 -0.033020 -0.022711 4 C -0.031230 -0.023518 0.374473 5.060582 0.333679 -0.033026 5 C -0.023519 -0.031232 -0.033020 0.333679 5.060593 0.374479 6 C 0.553445 -0.043943 -0.022711 -0.033026 0.374479 4.999242 7 H 0.367129 -0.051752 0.006077 -0.000156 0.005698 -0.052126 8 H -0.051750 0.367131 -0.052128 0.005698 -0.000156 0.006077 9 H 0.007379 -0.042416 0.361914 -0.051200 0.005215 0.000137 10 H 0.001073 0.003493 -0.033812 0.352750 -0.027676 0.001390 11 H 0.003492 0.001074 0.001387 -0.027674 0.352742 -0.033821 12 H -0.042415 0.007379 0.000137 0.005215 -0.051201 0.361913 13 H -0.005860 0.001687 0.002385 -0.034061 0.375819 -0.039431 14 H 0.001689 -0.005865 -0.039437 0.375820 -0.034060 0.002383 15 C -0.000126 -0.000126 0.000260 -0.000448 -0.000448 0.000260 16 C -0.016882 -0.022838 -0.006324 -0.014423 -0.004114 0.109638 17 C -0.022829 -0.016904 0.109658 -0.004125 -0.014418 -0.006323 18 H -0.000062 -0.000062 0.000715 0.000521 0.000523 0.000714 19 H -0.004213 0.002107 0.001041 0.000286 0.000460 -0.018619 20 H 0.002105 -0.004215 -0.018630 0.000461 0.000286 0.001041 21 H 0.000006 0.000006 -0.000074 0.000066 0.000065 -0.000074 22 O 0.000474 0.000580 -0.010798 -0.004494 0.000320 -0.000388 23 O 0.000580 0.000474 -0.000389 0.000321 -0.004501 -0.010792 7 8 9 10 11 12 1 C 0.367129 -0.051750 0.007379 0.001073 0.003492 -0.042415 2 C -0.051752 0.367131 -0.042416 0.003493 0.001074 0.007379 3 C 0.006077 -0.052128 0.361914 -0.033812 0.001387 0.000137 4 C -0.000156 0.005698 -0.051200 0.352750 -0.027674 0.005215 5 C 0.005698 -0.000156 0.005215 -0.027676 0.352742 -0.051201 6 C -0.052126 0.006077 0.000137 0.001390 -0.033821 0.361913 7 H 0.624220 -0.007408 -0.000145 0.000017 -0.000199 -0.007995 8 H -0.007408 0.624220 -0.007995 -0.000199 0.000017 -0.000145 9 H -0.000145 -0.007995 0.613632 -0.000667 -0.000156 -0.000004 10 H 0.000017 -0.000199 -0.000667 0.605940 -0.012412 -0.000156 11 H -0.000199 0.000017 -0.000156 -0.012412 0.605952 -0.000665 12 H -0.007995 -0.000145 -0.000004 -0.000156 -0.000665 0.613635 13 H -0.000050 -0.000001 -0.000112 0.004404 -0.042571 -0.000657 14 H -0.000001 -0.000050 -0.000656 -0.042566 0.004406 -0.000112 15 C 0.000000 0.000000 -0.000038 -0.000291 -0.000292 -0.000038 16 C 0.000631 -0.000074 0.001100 0.000553 -0.010514 -0.008898 17 C -0.000074 0.000631 -0.008904 -0.010502 0.000553 0.001099 18 H 0.000000 0.000000 0.000009 -0.001802 -0.001805 0.000009 19 H 0.000298 0.000020 -0.000034 -0.000050 0.000522 -0.000379 20 H 0.000020 0.000298 -0.000381 0.000522 -0.000050 -0.000034 21 H 0.000000 0.000000 0.000000 0.000259 0.000259 0.000000 22 O 0.000001 -0.000014 0.000524 0.013074 0.000124 -0.000011 23 O -0.000014 0.000001 -0.000011 0.000124 0.013085 0.000523 13 14 15 16 17 18 1 C -0.005860 0.001689 -0.000126 -0.016882 -0.022829 -0.000062 2 C 0.001687 -0.005865 -0.000126 -0.022838 -0.016904 -0.000062 3 C 0.002385 -0.039437 0.000260 -0.006324 0.109658 0.000715 4 C -0.034061 0.375820 -0.000448 -0.014423 -0.004125 0.000521 5 C 0.375819 -0.034060 -0.000448 -0.004114 -0.014418 0.000523 6 C -0.039431 0.002383 0.000260 0.109638 -0.006323 0.000714 7 H -0.000050 -0.000001 0.000000 0.000631 -0.000074 0.000000 8 H -0.000001 -0.000050 0.000000 -0.000074 0.000631 0.000000 9 H -0.000112 -0.000656 -0.000038 0.001100 -0.008904 0.000009 10 H 0.004404 -0.042566 -0.000291 0.000553 -0.010502 -0.001802 11 H -0.042571 0.004406 -0.000292 -0.010514 0.000553 -0.001805 12 H -0.000657 -0.000112 -0.000038 -0.008898 0.001099 0.000009 13 H 0.602096 -0.012447 -0.000014 0.002064 0.000341 0.000088 14 H -0.012447 0.602092 -0.000014 0.000341 0.002064 0.000088 15 C -0.000014 -0.000014 4.669061 -0.058175 -0.058176 0.360622 16 C 0.002064 0.000341 -0.058175 4.923709 0.490231 0.004888 17 C 0.000341 0.002064 -0.058176 0.490231 4.923720 0.004888 18 H 0.000088 0.000088 0.360622 0.004888 0.004888 0.665543 19 H -0.000059 0.000003 0.005649 0.381030 -0.042178 -0.000394 20 H 0.000003 -0.000059 0.005649 -0.042178 0.381033 -0.000394 21 H -0.000002 -0.000002 0.366226 0.003983 0.003982 -0.072754 22 O -0.000028 0.000029 0.255658 -0.039176 0.230646 -0.050946 23 O 0.000029 -0.000028 0.255654 0.230654 -0.039179 -0.050944 19 20 21 22 23 1 C -0.004213 0.002105 0.000006 0.000474 0.000580 2 C 0.002107 -0.004215 0.000006 0.000580 0.000474 3 C 0.001041 -0.018630 -0.000074 -0.010798 -0.000389 4 C 0.000286 0.000461 0.000066 -0.004494 0.000321 5 C 0.000460 0.000286 0.000065 0.000320 -0.004501 6 C -0.018619 0.001041 -0.000074 -0.000388 -0.010792 7 H 0.000298 0.000020 0.000000 0.000001 -0.000014 8 H 0.000020 0.000298 0.000000 -0.000014 0.000001 9 H -0.000034 -0.000381 0.000000 0.000524 -0.000011 10 H -0.000050 0.000522 0.000259 0.013074 0.000124 11 H 0.000522 -0.000050 0.000259 0.000124 0.013085 12 H -0.000379 -0.000034 0.000000 -0.000011 0.000523 13 H -0.000059 0.000003 -0.000002 -0.000028 0.000029 14 H 0.000003 -0.000059 -0.000002 0.000029 -0.000028 15 C 0.005649 0.005649 0.366226 0.255658 0.255654 16 C 0.381030 -0.042178 0.003983 -0.039176 0.230654 17 C -0.042178 0.381033 0.003982 0.230646 -0.039179 18 H -0.000394 -0.000394 -0.072754 -0.050946 -0.050944 19 H 0.540688 -0.000191 0.000081 0.002500 -0.036732 20 H -0.000191 0.540700 0.000081 -0.036733 0.002500 21 H 0.000081 0.000081 0.618304 -0.035472 -0.035472 22 O 0.002500 -0.036733 -0.035472 8.190570 -0.042486 23 O -0.036732 0.002500 -0.035472 -0.042486 8.190552 Mulliken charges: 1 1 C -0.110654 2 C -0.110651 3 C -0.149476 4 C -0.285518 5 C -0.285534 6 C -0.149464 7 H 0.115828 8 H 0.115826 9 H 0.122808 10 H 0.146534 11 H 0.146545 12 H 0.122801 13 H 0.146375 14 H 0.146381 15 C 0.199148 16 C 0.074776 17 C 0.074766 18 H 0.140554 19 H 0.168164 20 H 0.168165 21 H 0.150532 22 O -0.473954 23 O -0.473949 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005173 2 C 0.005174 3 C -0.026668 4 C 0.007397 5 C 0.007385 6 C -0.026663 15 C 0.490233 16 C 0.242940 17 C 0.242931 22 O -0.473954 23 O -0.473949 APT charges: 1 1 C -0.099139 2 C -0.099238 3 C 0.123542 4 C 0.068946 5 C 0.068939 6 C 0.123486 7 H 0.001911 8 H 0.001912 9 H -0.027086 10 H -0.021300 11 H -0.021292 12 H -0.027094 13 H -0.041895 14 H -0.041895 15 C 0.788441 16 C 0.345752 17 C 0.345715 18 H -0.070692 19 H 0.008175 20 H 0.008169 21 H -0.078351 22 O -0.678469 23 O -0.678536 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.097228 2 C -0.097326 3 C 0.096456 4 C 0.005751 5 C 0.005752 6 C 0.096392 15 C 0.639398 16 C 0.353927 17 C 0.353884 22 O -0.678469 23 O -0.678536 Electronic spatial extent (au): = 1462.8812 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2911 Y= 0.0000 Z= -0.2504 Tot= 0.3840 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0618 YY= -66.2573 ZZ= -61.0979 XY= 0.0000 XZ= -2.5923 YZ= -0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5895 YY= -1.7850 ZZ= 3.3744 XY= 0.0000 XZ= -2.5923 YZ= -0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -35.3316 YYY= 0.0013 ZZZ= -4.5899 XYY= 4.5857 XXY= -0.0013 XXZ= 2.3233 XZZ= -4.2927 YZZ= -0.0004 YYZ= -4.6297 XYZ= 0.0011 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.3549 YYYY= -454.0203 ZZZZ= -400.8089 XXXY= 0.0010 XXXZ= -25.2459 YYYX= -0.0020 YYYZ= -0.0010 ZZZX= 1.4223 ZZZY= 0.0021 XXYY= -270.3071 XXZZ= -230.4607 YYZZ= -137.0169 XXYZ= -0.0021 YYXZ= -2.4750 ZZXY= -0.0008 N-N= 6.505330519572D+02 E-N=-2.466034631778D+03 KE= 4.958567634320D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176836 29.026221 2 O -19.176830 29.026281 3 O -10.292296 15.888379 4 O -10.238598 15.880970 5 O -10.238016 15.892084 6 O -10.186435 15.889996 7 O -10.186414 15.884518 8 O -10.180369 15.882765 9 O -10.180193 15.889178 10 O -10.169364 15.876087 11 O -10.168861 15.885789 12 O -1.107173 2.296509 13 O -1.013197 2.785731 14 O -0.829083 1.400530 15 O -0.765910 1.721693 16 O -0.733696 1.473751 17 O -0.728677 1.513932 18 O -0.643757 1.895237 19 O -0.614531 1.756566 20 O -0.603989 1.457185 21 O -0.584676 1.408521 22 O -0.532375 1.336094 23 O -0.511540 1.178842 24 O -0.494177 0.996016 25 O -0.470195 1.352492 26 O -0.446713 1.573910 27 O -0.443553 1.142971 28 O -0.441047 1.573798 29 O -0.405580 1.357445 30 O -0.397902 1.212977 31 O -0.389634 1.719168 32 O -0.384146 1.292281 33 O -0.373290 1.575080 34 O -0.355257 2.366662 35 O -0.348817 1.413659 36 O -0.328581 1.796928 37 O -0.319425 1.470128 38 O -0.317079 1.391301 39 O -0.286260 1.368446 40 O -0.198005 1.279510 41 O -0.185596 1.798752 42 V -0.006988 1.479517 43 V 0.010188 1.673716 44 V 0.083786 0.940061 45 V 0.112325 0.984482 46 V 0.119133 1.770266 47 V 0.122470 1.842770 48 V 0.123159 1.000007 49 V 0.135170 1.073427 50 V 0.144244 1.535413 51 V 0.145258 1.041189 52 V 0.163942 1.653346 53 V 0.171443 1.388370 54 V 0.177647 1.367796 55 V 0.192700 1.270980 56 V 0.197773 2.353321 57 V 0.203001 1.219666 58 V 0.228881 1.314510 59 V 0.236119 1.143577 60 V 0.242721 1.412618 61 V 0.249115 1.439815 62 V 0.304388 1.683474 63 V 0.313628 1.479589 64 V 0.326617 1.752242 65 V 0.370137 2.525675 66 V 0.432160 1.929589 67 V 0.473979 1.814288 68 V 0.477976 1.842662 69 V 0.491400 1.616028 70 V 0.508306 2.036364 71 V 0.523168 2.095536 72 V 0.546533 2.522600 73 V 0.547872 1.755775 74 V 0.548669 2.108139 75 V 0.568906 2.371550 76 V 0.579346 2.171901 77 V 0.607435 2.323858 78 V 0.613354 1.950975 79 V 0.618226 1.942457 80 V 0.636305 2.358878 81 V 0.663088 2.521676 82 V 0.678633 2.532034 83 V 0.712831 2.399465 84 V 0.722926 2.418482 85 V 0.740942 2.512539 86 V 0.751898 2.579599 87 V 0.775363 2.174545 88 V 0.795748 2.393718 89 V 0.798773 2.614813 90 V 0.810704 2.533068 91 V 0.828474 2.500801 92 V 0.842102 2.285785 93 V 0.854432 2.766057 94 V 0.864506 2.706416 95 V 0.880606 2.597085 96 V 0.884449 2.489213 97 V 0.885199 2.710884 98 V 0.887090 2.868400 99 V 0.898055 2.577245 100 V 0.913848 2.700569 101 V 0.937168 2.656041 102 V 0.940303 2.589406 103 V 0.951232 2.714957 104 V 1.007934 2.256293 105 V 1.014393 2.336253 106 V 1.022954 2.836217 107 V 1.027245 2.464983 108 V 1.092087 3.076087 109 V 1.099204 2.654158 110 V 1.114144 2.823586 111 V 1.149207 2.616000 112 V 1.151862 2.999918 113 V 1.189454 2.470861 114 V 1.204046 2.548152 115 V 1.251265 2.394734 116 V 1.264388 2.522620 117 V 1.367265 2.620166 118 V 1.370450 2.851768 119 V 1.398331 2.557555 120 V 1.427052 2.655216 121 V 1.432160 2.569733 122 V 1.438591 2.643769 123 V 1.475741 2.604539 124 V 1.492040 2.727366 125 V 1.526423 2.731799 126 V 1.585279 2.729108 127 V 1.639984 2.848135 128 V 1.661092 2.867843 129 V 1.720442 2.847375 130 V 1.723416 2.956413 131 V 1.758453 2.890042 132 V 1.770890 3.084042 133 V 1.794191 3.089686 134 V 1.860011 3.080349 135 V 1.877781 3.223048 136 V 1.885345 3.369073 137 V 1.908416 3.243932 138 V 1.935611 3.247707 139 V 1.958244 3.419386 140 V 1.976520 3.549603 141 V 1.978381 3.697670 142 V 1.981014 3.553438 143 V 2.000536 3.502454 144 V 2.019370 3.666408 145 V 2.041599 3.521342 146 V 2.088901 3.490924 147 V 2.120230 3.689757 148 V 2.140824 3.517900 149 V 2.160205 3.640611 150 V 2.230123 3.505980 151 V 2.254877 3.549647 152 V 2.262023 3.557635 153 V 2.279905 3.600186 154 V 2.291934 3.680141 155 V 2.309608 3.817555 156 V 2.318549 3.601907 157 V 2.371173 3.779168 158 V 2.401511 3.844985 159 V 2.434357 3.875084 160 V 2.448095 3.771429 161 V 2.451441 3.854159 162 V 2.484081 3.927516 163 V 2.522257 3.909268 164 V 2.545380 4.007319 165 V 2.598901 4.362547 166 V 2.627408 4.427883 167 V 2.645180 4.262205 168 V 2.675686 4.223212 169 V 2.692958 4.304458 170 V 2.694419 4.369064 171 V 2.736155 4.291618 172 V 2.765934 4.303060 173 V 2.803893 4.577654 174 V 2.866869 4.485899 175 V 2.879951 4.651918 176 V 2.944567 4.768122 177 V 3.105764 4.916567 178 V 3.131196 4.838741 179 V 4.006232 10.862493 180 V 4.105771 10.794580 181 V 4.127664 10.147714 182 V 4.252021 10.394663 183 V 4.268089 10.250182 184 V 4.362065 10.479349 185 V 4.370172 10.258827 186 V 4.448576 10.340568 187 V 4.489345 10.367736 188 V 4.649654 10.705341 189 V 4.874508 11.552563 Total kinetic energy from orbitals= 4.958567634320D+02 Exact polarizability: 121.187 0.001 96.577 -6.402 -0.001 86.090 Approx polarizability: 204.009 0.004 180.118 -8.213 0.002 127.240 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -528.7922 -6.6464 -0.0006 0.0007 0.0008 1.0675 Low frequencies --- 12.4469 98.5221 123.2802 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 22.6062046 5.1133865 9.0104821 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 -- -528.7921 98.5174 123.2767 Red. masses -- 6.9480 4.2689 2.4723 Frc consts -- 1.1447 0.0244 0.0221 IR Inten -- 0.4120 0.0098 10.1052 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 0.03 -0.08 -0.09 0.02 -0.02 0.00 0.02 2 6 0.01 0.06 0.03 0.08 -0.09 -0.02 -0.02 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 0.00 0.00 -0.02 0.07 0.15 -0.02 0.03 0.00 0.04 5 6 0.00 0.00 -0.02 -0.07 0.15 0.02 0.03 0.00 0.04 6 6 0.33 -0.08 0.14 -0.19 0.06 0.01 -0.01 0.00 0.03 7 1 -0.16 0.01 -0.14 -0.14 -0.17 0.03 -0.03 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 0.06 0.05 0.31 0.06 -0.07 -0.02 0.00 0.03 10 1 -0.03 0.01 -0.14 0.09 0.24 -0.08 0.04 0.01 0.08 11 1 -0.03 -0.01 -0.14 -0.09 0.24 0.08 0.04 -0.01 0.08 12 1 0.16 -0.06 0.05 -0.31 0.06 0.07 -0.02 0.00 0.03 13 1 -0.11 0.02 0.10 -0.07 0.10 -0.02 0.06 0.01 0.02 14 1 -0.11 -0.02 0.10 0.07 0.10 0.02 0.06 -0.01 0.02 15 6 -0.04 0.00 0.01 0.00 -0.18 0.00 0.18 0.00 0.15 16 6 -0.28 0.10 -0.20 0.05 0.06 -0.06 0.00 0.00 -0.02 17 6 -0.28 -0.10 -0.20 -0.05 0.06 0.06 0.00 0.00 -0.02 18 1 -0.04 0.00 0.01 0.00 -0.30 0.00 0.67 0.00 0.06 19 1 0.23 -0.15 0.19 0.07 0.18 -0.15 0.04 0.00 -0.01 20 1 0.23 0.15 0.19 -0.07 0.18 0.15 0.04 0.00 -0.01 21 1 -0.04 0.00 0.01 0.00 -0.18 0.00 0.11 0.00 0.63 22 8 -0.03 0.02 0.03 -0.03 -0.08 0.15 -0.09 -0.01 -0.13 23 8 -0.03 -0.02 0.03 0.03 -0.08 -0.15 -0.09 0.01 -0.13 4 5 6 A A A Frequencies -- 135.1377 173.0526 200.0917 Red. masses -- 4.5144 4.0367 1.8498 Frc consts -- 0.0486 0.0712 0.0436 IR Inten -- 0.0262 0.4432 0.0462 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.02 -0.08 -0.05 0.00 -0.06 0.02 0.03 0.02 2 6 0.08 0.02 0.08 -0.05 0.00 -0.06 -0.02 0.03 -0.02 3 6 0.21 0.07 0.16 0.04 0.00 0.06 0.00 0.02 0.01 4 6 -0.03 -0.01 0.05 0.21 0.00 0.11 0.16 -0.01 0.05 5 6 0.03 -0.01 -0.05 0.21 0.00 0.11 -0.16 -0.01 -0.05 6 6 -0.21 0.07 -0.16 0.04 0.00 0.06 0.00 0.02 -0.01 7 1 -0.16 0.05 -0.15 -0.15 0.00 -0.13 0.06 0.02 0.06 8 1 0.16 0.05 0.15 -0.15 0.00 -0.13 -0.06 0.02 -0.06 9 1 0.28 0.08 0.22 0.04 0.00 0.07 -0.03 0.01 0.02 10 1 -0.10 -0.05 -0.13 0.24 -0.02 0.23 0.31 0.16 0.31 11 1 0.10 -0.05 0.13 0.24 0.02 0.23 -0.31 0.16 -0.31 12 1 -0.28 0.08 -0.22 0.04 0.00 0.07 0.03 0.01 -0.02 13 1 0.20 -0.04 -0.23 0.30 -0.01 0.02 -0.42 -0.21 0.10 14 1 -0.20 -0.04 0.23 0.30 0.01 0.02 0.42 -0.21 -0.10 15 6 0.00 0.02 0.00 -0.19 0.00 -0.16 0.00 0.00 0.00 16 6 0.06 -0.07 0.09 0.02 0.00 0.09 0.01 -0.02 0.00 17 6 -0.06 -0.07 -0.09 0.02 0.00 0.09 -0.01 -0.02 0.00 18 1 0.00 0.21 0.00 -0.30 0.00 -0.13 0.00 0.05 0.00 19 1 -0.09 -0.09 0.06 0.09 0.01 0.10 0.00 -0.03 0.01 20 1 0.09 -0.09 -0.06 0.09 -0.01 0.10 0.00 -0.03 -0.01 21 1 0.00 -0.06 0.00 -0.17 0.00 -0.27 0.00 -0.05 0.00 22 8 -0.08 -0.02 -0.18 -0.12 0.00 -0.09 -0.04 -0.01 -0.05 23 8 0.08 -0.02 0.18 -0.12 0.00 -0.09 0.04 -0.01 0.05 7 8 9 A A A Frequencies -- 244.2441 278.3636 369.6551 Red. masses -- 6.9577 4.5427 3.0234 Frc consts -- 0.2445 0.2074 0.2434 IR Inten -- 0.3913 0.2553 0.6305 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.12 -0.03 0.25 0.00 0.08 0.04 0.00 0.12 2 6 0.02 0.12 0.03 0.25 0.00 0.08 0.04 0.00 0.12 3 6 0.06 0.10 0.08 0.05 -0.01 -0.10 -0.12 -0.01 -0.04 4 6 0.04 0.08 0.05 0.00 0.00 -0.11 0.13 0.00 0.04 5 6 -0.04 0.08 -0.05 0.00 0.00 -0.11 0.13 0.00 0.04 6 6 -0.06 0.10 -0.08 0.05 0.01 -0.10 -0.12 0.01 -0.04 7 1 -0.02 0.14 -0.05 0.46 0.00 0.23 0.15 0.02 0.18 8 1 0.02 0.14 0.05 0.46 0.00 0.23 0.15 -0.02 0.18 9 1 0.00 0.09 0.06 0.08 -0.01 -0.12 -0.20 -0.03 -0.08 10 1 0.05 0.10 0.06 -0.01 0.00 -0.14 0.19 -0.01 0.28 11 1 -0.05 0.10 -0.06 -0.01 0.00 -0.14 0.19 0.01 0.28 12 1 0.00 0.09 -0.06 0.08 0.01 -0.12 -0.20 0.03 -0.08 13 1 -0.05 0.00 -0.07 -0.02 0.01 -0.09 0.32 0.00 -0.15 14 1 0.05 0.00 0.07 -0.02 -0.01 -0.09 0.32 0.00 -0.15 15 6 0.00 0.05 0.00 -0.13 0.00 0.05 0.00 0.00 -0.01 16 6 -0.12 -0.25 0.00 -0.05 -0.01 0.12 -0.12 0.00 -0.16 17 6 0.12 -0.25 0.00 -0.05 0.01 0.12 -0.12 0.00 -0.16 18 1 0.00 -0.08 0.00 -0.04 0.00 0.04 -0.05 0.00 0.00 19 1 -0.22 -0.31 0.01 -0.08 0.03 0.07 -0.18 -0.01 -0.17 20 1 0.22 -0.31 -0.01 -0.08 -0.03 0.07 -0.18 0.01 -0.17 21 1 0.00 0.35 0.00 -0.14 0.00 0.13 0.01 0.00 -0.07 22 8 0.31 -0.06 0.10 -0.17 -0.01 -0.01 0.03 0.01 0.03 23 8 -0.31 -0.06 -0.10 -0.17 0.01 -0.01 0.03 -0.01 0.03 10 11 12 A A A Frequencies -- 507.8298 539.4753 592.9135 Red. masses -- 4.7172 4.0280 3.8953 Frc consts -- 0.7168 0.6907 0.8068 IR Inten -- 6.5673 0.8386 0.0386 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.04 0.20 0.21 -0.14 0.00 -0.04 -0.06 -0.16 2 6 -0.14 0.04 -0.20 -0.21 -0.14 0.00 0.04 -0.06 0.16 3 6 0.11 0.05 0.02 -0.02 -0.03 0.14 -0.11 -0.03 0.01 4 6 0.02 -0.11 -0.05 -0.03 0.15 0.16 -0.01 0.06 0.04 5 6 -0.02 -0.11 0.05 0.03 0.15 -0.16 0.01 0.06 -0.04 6 6 -0.11 0.05 -0.02 0.02 -0.03 -0.14 0.10 -0.04 -0.01 7 1 0.31 -0.03 0.37 0.45 -0.05 0.11 -0.18 0.04 -0.33 8 1 -0.31 -0.03 -0.37 -0.45 -0.05 -0.11 0.18 0.04 0.33 9 1 -0.03 0.03 0.06 0.01 -0.05 -0.10 0.05 -0.02 -0.02 10 1 -0.02 -0.10 -0.17 -0.08 0.09 0.12 0.05 0.08 0.25 11 1 0.02 -0.10 0.17 0.08 0.09 -0.12 -0.05 0.08 -0.25 12 1 0.03 0.03 -0.06 -0.01 -0.05 0.10 -0.05 -0.02 0.02 13 1 0.10 -0.10 -0.06 0.09 0.09 -0.25 -0.17 0.03 0.11 14 1 -0.10 -0.10 0.06 -0.09 0.09 0.25 0.17 0.03 -0.11 15 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 16 6 0.20 0.00 0.17 0.00 0.00 -0.03 0.19 0.00 0.18 17 6 -0.20 0.00 -0.17 0.00 0.00 0.03 -0.19 0.00 -0.18 18 1 0.00 0.00 0.00 0.00 0.03 0.00 0.00 -0.01 0.00 19 1 0.13 0.03 0.12 -0.10 0.05 -0.11 0.24 -0.04 0.23 20 1 -0.13 0.03 -0.12 0.10 0.05 0.11 -0.24 -0.04 -0.23 21 1 0.00 0.05 0.00 0.00 0.02 0.00 0.00 0.00 0.00 22 8 0.06 0.03 0.06 -0.01 0.01 -0.01 0.05 0.03 0.06 23 8 -0.06 0.03 -0.06 0.01 0.01 0.01 -0.05 0.03 -0.06 13 14 15 A A A Frequencies -- 595.6384 707.3880 745.7603 Red. masses -- 5.4317 1.2349 5.6444 Frc consts -- 1.1354 0.3641 1.8496 IR Inten -- 0.8945 31.5975 1.8725 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 -0.03 0.17 -0.04 0.02 -0.04 -0.03 0.01 -0.04 2 6 -0.14 0.03 0.17 -0.04 -0.02 -0.04 -0.03 -0.01 -0.04 3 6 -0.02 0.31 -0.02 0.01 0.05 0.01 -0.01 -0.01 -0.01 4 6 0.05 0.05 -0.20 0.00 0.00 0.02 -0.02 -0.01 0.00 5 6 0.05 -0.05 -0.20 0.00 0.00 0.02 -0.02 0.01 0.00 6 6 -0.02 -0.31 -0.02 0.01 -0.05 0.01 -0.01 0.01 -0.01 7 1 -0.03 0.21 0.08 0.31 -0.03 0.24 0.27 -0.07 0.22 8 1 -0.03 -0.21 0.08 0.31 0.03 0.24 0.27 0.07 0.22 9 1 -0.04 0.30 -0.09 0.39 0.11 0.24 0.20 0.02 0.13 10 1 0.09 -0.04 0.04 0.00 -0.02 0.02 0.03 0.04 0.07 11 1 0.09 0.04 0.04 0.00 0.02 0.02 0.03 -0.04 0.07 12 1 -0.04 -0.30 -0.09 0.39 -0.11 0.24 0.20 -0.02 0.13 13 1 0.14 0.11 -0.20 -0.01 -0.01 0.02 0.05 0.04 -0.05 14 1 0.14 -0.11 -0.20 -0.01 0.01 0.02 0.05 -0.04 -0.05 15 6 0.01 0.00 -0.01 -0.02 0.00 0.01 0.13 0.00 -0.13 16 6 0.05 0.02 0.07 0.01 -0.02 -0.03 -0.09 -0.02 0.09 17 6 0.05 -0.02 0.07 0.01 0.02 -0.03 -0.09 0.02 0.09 18 1 0.02 0.00 -0.01 -0.03 0.00 0.02 0.26 0.00 -0.18 19 1 0.20 0.00 0.14 -0.26 0.06 -0.19 0.14 0.22 -0.04 20 1 0.20 0.00 0.14 -0.26 -0.06 -0.19 0.14 -0.22 -0.04 21 1 0.01 0.00 -0.01 -0.02 0.00 0.01 0.15 0.00 -0.10 22 8 0.01 0.00 -0.01 -0.01 -0.04 0.00 0.00 0.36 0.00 23 8 0.01 0.00 -0.01 -0.01 0.04 0.00 0.00 -0.36 0.00 16 17 18 A A A Frequencies -- 782.8874 811.9912 834.9118 Red. masses -- 1.2028 1.8120 1.4811 Frc consts -- 0.4343 0.7039 0.6083 IR Inten -- 8.7277 0.0033 19.2716 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.03 -0.10 0.04 -0.02 -0.06 0.01 0.00 2 6 0.03 0.00 0.03 0.10 0.04 0.03 0.06 0.01 0.00 3 6 0.02 0.05 0.00 0.02 -0.06 0.01 0.02 -0.02 0.01 4 6 0.03 0.03 0.02 0.03 0.02 0.03 0.02 0.01 0.06 5 6 0.03 -0.03 0.02 -0.03 0.02 -0.03 -0.02 0.01 -0.06 6 6 0.02 -0.05 0.00 -0.02 -0.06 -0.01 -0.02 -0.02 -0.01 7 1 -0.22 0.09 -0.21 0.15 0.00 0.17 0.14 -0.04 0.18 8 1 -0.22 -0.09 -0.21 -0.15 0.00 -0.17 -0.14 -0.04 -0.18 9 1 -0.06 0.03 -0.08 -0.47 -0.14 -0.25 -0.17 -0.05 -0.10 10 1 -0.07 -0.09 -0.16 0.00 0.04 -0.10 -0.03 -0.02 -0.05 11 1 -0.07 0.09 -0.16 0.00 0.04 0.10 0.03 -0.01 0.05 12 1 -0.06 -0.03 -0.08 0.47 -0.14 0.25 0.17 -0.05 0.10 13 1 -0.15 -0.12 0.15 0.06 0.03 -0.11 0.07 -0.02 -0.15 14 1 -0.15 0.12 0.15 -0.06 0.03 0.11 -0.07 -0.02 0.15 15 6 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 -0.03 0.00 16 6 0.01 -0.02 0.00 0.08 -0.07 -0.02 -0.08 0.06 0.05 17 6 0.01 0.02 0.00 -0.08 -0.07 0.02 0.08 0.06 -0.05 18 1 0.02 0.00 -0.01 0.00 0.01 0.00 0.00 -0.06 0.00 19 1 -0.37 0.21 -0.32 -0.18 0.05 -0.21 0.36 -0.21 0.42 20 1 -0.36 -0.21 -0.32 0.18 0.05 0.21 -0.36 -0.21 -0.42 21 1 0.00 0.00 0.01 0.00 -0.03 0.00 0.00 -0.08 0.00 22 8 -0.01 0.03 0.00 -0.04 0.05 0.03 0.00 -0.01 0.01 23 8 -0.01 -0.03 0.00 0.04 0.05 -0.03 0.00 -0.01 -0.01 19 20 21 A A A Frequencies -- 840.1775 855.6440 875.8262 Red. masses -- 2.2466 1.4309 3.2622 Frc consts -- 0.9344 0.6172 1.4743 IR Inten -- 0.0201 0.2014 20.3621 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.01 -0.05 0.01 0.01 0.04 -0.04 0.02 -0.03 2 6 0.05 0.01 -0.05 0.02 -0.01 0.04 0.04 0.02 0.03 3 6 0.03 0.08 -0.05 0.02 -0.05 0.05 0.00 -0.04 0.01 4 6 -0.11 0.14 0.10 -0.05 -0.06 -0.08 0.02 0.01 -0.01 5 6 -0.11 -0.14 0.10 -0.05 0.06 -0.08 -0.02 0.01 0.01 6 6 0.03 -0.08 -0.05 0.02 0.05 0.05 0.00 -0.04 -0.01 7 1 0.03 0.02 -0.09 -0.26 -0.01 -0.14 0.13 0.01 0.10 8 1 0.03 -0.02 -0.09 -0.26 0.01 -0.14 -0.13 0.01 -0.10 9 1 0.01 0.07 -0.24 0.14 -0.03 0.18 -0.21 -0.07 -0.09 10 1 0.08 0.41 0.35 0.13 0.18 0.17 0.01 0.04 -0.05 11 1 0.08 -0.41 0.35 0.13 -0.18 0.17 -0.01 0.04 0.05 12 1 0.01 -0.07 -0.24 0.14 0.03 0.18 0.21 -0.07 0.09 13 1 0.21 0.15 -0.06 0.22 0.31 -0.21 0.00 0.03 0.00 14 1 0.21 -0.15 -0.06 0.22 -0.31 -0.21 0.00 0.03 0.00 15 6 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.12 0.00 16 6 0.00 0.00 0.01 0.01 -0.01 0.01 0.00 0.17 0.08 17 6 0.00 0.00 0.01 0.01 0.01 0.01 0.00 0.17 -0.08 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.09 0.00 19 1 -0.04 0.04 -0.03 -0.18 0.12 -0.16 -0.35 0.38 -0.20 20 1 -0.04 -0.04 -0.03 -0.18 -0.12 -0.16 0.35 0.38 0.20 21 1 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.16 0.00 22 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.13 -0.11 -0.11 23 8 0.00 0.01 0.00 0.00 0.00 0.00 -0.13 -0.11 0.11 22 23 24 A A A Frequencies -- 924.8021 948.6984 961.8709 Red. masses -- 2.2214 3.1662 1.2944 Frc consts -- 1.1194 1.6790 0.7056 IR Inten -- 0.6092 48.4111 1.5865 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.04 -0.04 -0.02 0.01 -0.04 0.03 0.03 0.04 2 6 -0.04 0.04 0.04 0.02 0.01 0.04 0.03 -0.03 0.04 3 6 0.02 -0.12 0.09 0.00 -0.03 0.02 -0.05 -0.01 -0.06 4 6 0.05 0.04 -0.14 0.01 0.01 -0.04 0.00 0.04 0.02 5 6 -0.05 0.04 0.14 -0.01 0.01 0.04 0.00 -0.04 0.02 6 6 -0.02 -0.12 -0.09 0.00 -0.03 -0.02 -0.05 0.01 -0.06 7 1 0.22 0.24 -0.07 0.22 0.03 0.11 -0.24 0.10 -0.20 8 1 -0.22 0.24 0.07 -0.22 0.03 -0.11 -0.24 -0.10 -0.20 9 1 0.05 -0.11 0.26 0.06 -0.02 0.08 0.50 0.07 0.15 10 1 0.09 0.24 -0.28 0.02 0.06 -0.06 -0.03 -0.01 -0.01 11 1 -0.09 0.24 0.28 -0.02 0.06 0.06 -0.03 0.01 -0.01 12 1 -0.05 -0.11 -0.25 -0.05 -0.02 -0.08 0.50 -0.07 0.15 13 1 -0.05 0.20 0.21 0.00 0.05 0.05 -0.02 -0.15 -0.02 14 1 0.05 0.20 -0.21 0.00 0.05 -0.05 -0.02 0.15 -0.02 15 6 0.00 -0.06 0.00 0.00 0.32 0.00 -0.01 0.00 0.01 16 6 -0.03 0.00 0.01 0.04 0.01 -0.03 0.00 -0.03 -0.03 17 6 0.03 0.00 -0.01 -0.04 0.01 0.03 0.00 0.03 -0.03 18 1 0.00 -0.05 0.00 0.00 0.19 0.00 -0.02 0.00 0.01 19 1 0.01 -0.10 0.11 0.39 0.20 -0.06 0.12 -0.20 0.15 20 1 -0.01 -0.10 -0.11 -0.39 0.20 0.06 0.12 0.20 0.15 21 1 0.00 -0.12 0.00 0.00 0.47 0.00 0.00 0.00 0.00 22 8 -0.01 0.04 0.01 -0.03 -0.16 0.03 -0.01 0.02 0.01 23 8 0.01 0.04 -0.01 0.03 -0.16 -0.03 -0.01 -0.02 0.01 25 26 27 A A A Frequencies -- 962.4956 1007.0865 1012.0932 Red. masses -- 1.7864 5.4127 1.7601 Frc consts -- 0.9750 3.2344 1.0622 IR Inten -- 12.9789 19.6760 7.3891 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.04 -0.12 0.00 0.01 0.03 0.08 -0.06 -0.05 2 6 0.03 -0.04 0.12 0.00 -0.01 0.03 -0.08 -0.06 0.05 3 6 -0.01 0.10 -0.02 -0.02 -0.03 -0.04 0.05 0.09 0.04 4 6 -0.02 -0.04 -0.06 0.01 0.02 0.01 0.02 -0.03 -0.08 5 6 0.02 -0.04 0.06 0.01 -0.02 0.01 -0.02 -0.03 0.08 6 6 0.01 0.10 0.02 -0.02 0.03 -0.04 -0.05 0.09 -0.04 7 1 0.51 -0.13 0.33 -0.09 0.01 -0.04 -0.15 0.02 -0.27 8 1 -0.51 -0.13 -0.33 -0.09 -0.01 -0.04 0.15 0.02 0.27 9 1 0.13 0.11 -0.01 0.23 0.00 0.02 -0.49 0.00 -0.33 10 1 0.02 -0.06 0.09 -0.02 -0.04 0.00 0.04 -0.01 -0.05 11 1 -0.02 -0.06 -0.09 -0.02 0.04 0.00 -0.04 -0.01 0.05 12 1 -0.13 0.11 0.01 0.23 0.00 0.02 0.49 0.00 0.34 13 1 -0.06 -0.08 0.12 -0.04 -0.12 0.00 -0.01 -0.05 0.06 14 1 0.06 -0.08 -0.12 -0.04 0.12 0.00 0.01 -0.05 -0.06 15 6 0.00 -0.03 0.00 0.27 0.00 -0.27 0.00 0.02 0.00 16 6 -0.01 -0.01 -0.01 -0.21 0.06 0.18 -0.02 0.02 -0.01 17 6 0.01 -0.01 0.01 -0.21 -0.06 0.18 0.02 0.02 0.01 18 1 0.00 -0.03 0.00 0.26 0.00 -0.27 0.00 0.00 0.00 19 1 -0.07 -0.04 -0.01 -0.15 0.24 0.08 0.08 -0.01 0.05 20 1 0.07 -0.04 0.01 -0.15 -0.24 0.08 -0.08 -0.01 -0.05 21 1 0.00 -0.06 0.00 0.27 0.00 -0.26 0.00 0.02 0.00 22 8 0.00 0.02 0.00 0.05 -0.17 -0.02 -0.01 -0.01 0.00 23 8 0.00 0.02 0.00 0.05 0.16 -0.02 0.01 -0.01 0.00 28 29 30 A A A Frequencies -- 1022.2355 1053.6320 1071.1499 Red. masses -- 2.7683 1.9941 2.0399 Frc consts -- 1.7044 1.3043 1.3790 IR Inten -- 5.1924 5.9466 96.9290 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 -0.11 -0.07 0.03 -0.02 -0.06 0.01 -0.03 0.00 2 6 0.11 0.11 -0.07 -0.03 -0.02 0.06 0.01 0.03 0.00 3 6 -0.05 0.13 -0.02 -0.07 0.04 -0.05 -0.03 0.00 -0.04 4 6 -0.03 -0.15 0.06 0.17 -0.01 0.01 -0.01 -0.01 0.02 5 6 -0.03 0.15 0.06 -0.17 -0.01 -0.01 -0.01 0.01 0.02 6 6 -0.05 -0.13 -0.02 0.07 0.04 0.05 -0.03 0.00 -0.04 7 1 -0.03 -0.07 -0.21 0.00 -0.01 -0.08 -0.05 -0.08 -0.01 8 1 -0.03 0.07 -0.21 0.00 -0.01 0.08 -0.05 0.08 -0.01 9 1 -0.15 0.17 0.33 0.13 0.07 0.06 0.14 0.03 0.08 10 1 -0.05 -0.32 0.23 -0.02 -0.13 -0.44 -0.03 -0.10 0.06 11 1 -0.05 0.32 0.23 0.02 -0.13 0.44 -0.03 0.10 0.06 12 1 -0.15 -0.17 0.33 -0.13 0.07 -0.06 0.14 -0.03 0.08 13 1 -0.03 0.17 0.06 0.25 0.05 -0.38 0.00 -0.12 -0.05 14 1 -0.03 -0.17 0.06 -0.25 0.05 0.38 0.00 0.12 -0.05 15 6 0.03 0.00 -0.03 0.00 -0.02 0.00 -0.12 0.00 0.13 16 6 -0.01 -0.02 0.00 0.03 -0.01 -0.03 -0.04 0.11 0.03 17 6 -0.01 0.02 0.00 -0.03 -0.01 0.03 -0.04 -0.11 0.03 18 1 0.01 0.00 -0.02 0.00 0.05 0.00 -0.09 0.00 0.11 19 1 0.01 -0.13 0.09 0.06 0.00 -0.03 0.29 0.50 -0.16 20 1 0.01 0.13 0.09 -0.06 0.00 0.03 0.29 -0.50 -0.16 21 1 0.03 0.00 -0.03 0.00 0.02 0.00 -0.12 0.00 0.11 22 8 -0.01 0.00 0.01 0.02 0.01 -0.01 0.08 0.00 -0.06 23 8 -0.01 0.00 0.01 -0.02 0.01 0.01 0.08 0.00 -0.06 31 32 33 A A A Frequencies -- 1095.3118 1111.4532 1158.1982 Red. masses -- 3.1553 1.7231 1.4830 Frc consts -- 2.2303 1.2541 1.1721 IR Inten -- 0.6403 0.6253 6.9885 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 -0.01 -0.04 0.10 0.03 0.00 0.00 0.00 2 6 -0.02 -0.01 0.01 -0.04 -0.10 0.03 0.00 0.00 0.00 3 6 -0.02 0.01 -0.02 0.04 0.00 -0.06 0.00 0.00 0.00 4 6 0.04 0.00 0.01 -0.02 -0.11 0.05 0.00 0.00 0.00 5 6 -0.04 0.00 -0.01 -0.02 0.11 0.05 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 -0.01 -0.01 -0.02 0.13 0.47 -0.10 0.01 0.02 -0.01 8 1 0.01 -0.01 0.02 0.13 -0.47 -0.10 0.01 -0.02 -0.01 9 1 0.04 0.03 0.01 0.10 -0.03 -0.31 -0.02 0.00 0.02 10 1 -0.01 -0.05 -0.09 -0.01 -0.16 0.12 0.01 0.03 -0.02 11 1 0.01 -0.05 0.09 -0.01 0.16 0.12 0.01 -0.03 -0.02 12 1 -0.04 0.03 -0.01 0.10 0.03 -0.31 -0.02 0.00 0.02 13 1 0.05 0.01 -0.08 -0.03 0.24 0.11 -0.01 0.03 0.02 14 1 -0.05 0.01 0.08 -0.03 -0.24 0.11 -0.01 -0.03 0.02 15 6 0.00 0.12 0.00 -0.01 0.00 0.01 0.12 0.00 0.14 16 6 -0.13 0.00 0.21 -0.01 0.01 0.00 -0.02 -0.01 0.01 17 6 0.13 0.00 -0.21 -0.01 -0.01 0.00 -0.02 0.01 0.01 18 1 0.00 -0.19 0.00 -0.01 0.00 0.01 -0.61 0.00 0.29 19 1 -0.58 0.12 -0.04 0.03 0.03 0.00 -0.02 -0.01 0.01 20 1 0.58 0.12 0.04 0.03 -0.03 0.00 -0.02 0.01 0.01 21 1 0.00 -0.16 0.00 -0.01 0.00 0.01 0.27 0.00 -0.65 22 8 -0.10 -0.04 0.10 0.01 0.00 0.00 -0.02 0.01 -0.05 23 8 0.10 -0.04 -0.10 0.01 0.00 0.00 -0.02 -0.01 -0.05 34 35 36 A A A Frequencies -- 1184.5471 1184.7879 1206.2010 Red. masses -- 1.1409 1.1724 1.8404 Frc consts -- 0.9432 0.9696 1.5776 IR Inten -- 47.0010 0.0020 208.2481 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 -0.01 -0.02 -0.03 0.02 0.00 0.01 0.00 2 6 0.01 -0.02 -0.01 0.02 -0.03 -0.02 0.00 -0.01 0.00 3 6 -0.02 0.00 0.01 -0.04 0.04 0.05 0.01 -0.01 0.00 4 6 0.01 0.02 0.00 0.01 0.01 -0.01 -0.02 0.00 0.01 5 6 0.01 -0.02 0.00 -0.01 0.01 0.01 -0.02 0.00 0.01 6 6 -0.02 0.00 0.01 0.04 0.04 -0.05 0.01 0.01 0.00 7 1 0.17 0.38 -0.15 -0.16 -0.36 0.15 0.10 0.23 -0.09 8 1 0.17 -0.38 -0.15 0.16 -0.36 -0.15 0.10 -0.23 -0.09 9 1 -0.18 0.02 0.37 -0.29 0.05 0.46 -0.10 0.00 0.18 10 1 0.06 0.28 -0.19 0.01 0.06 -0.04 -0.02 -0.01 0.02 11 1 0.06 -0.28 -0.19 -0.01 0.06 0.04 -0.02 0.01 0.02 12 1 -0.18 -0.02 0.37 0.30 0.05 -0.46 -0.10 0.00 0.18 13 1 -0.02 0.03 0.05 -0.01 0.10 0.05 0.07 -0.27 -0.20 14 1 -0.02 -0.03 0.05 0.01 0.10 -0.05 0.07 0.27 -0.20 15 6 -0.04 0.00 0.01 0.00 0.00 0.00 0.09 0.00 -0.06 16 6 -0.03 -0.01 0.01 0.00 0.00 0.00 0.06 0.05 -0.05 17 6 -0.03 0.01 0.01 0.00 0.00 0.00 0.06 -0.05 -0.05 18 1 0.05 0.00 -0.01 0.00 0.02 0.00 -0.03 0.00 -0.03 19 1 0.00 -0.03 0.05 0.00 0.00 -0.01 0.31 0.31 -0.18 20 1 0.00 0.03 0.05 0.00 0.00 0.00 0.31 -0.31 -0.18 21 1 -0.04 0.00 0.06 0.00 -0.02 0.00 0.09 0.00 -0.09 22 8 0.03 0.00 -0.02 0.00 0.00 0.00 -0.10 -0.02 0.08 23 8 0.03 0.00 -0.02 0.00 0.00 0.00 -0.10 0.02 0.08 37 38 39 A A A Frequencies -- 1208.1288 1236.3025 1298.8952 Red. masses -- 1.0528 1.1806 1.0918 Frc consts -- 0.9053 1.0632 1.0852 IR Inten -- 0.0165 22.3147 3.1960 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 2 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.01 3 6 0.00 0.00 0.00 -0.04 0.01 -0.02 -0.02 0.00 -0.01 4 6 0.00 0.00 0.00 0.04 0.00 0.00 -0.05 0.01 -0.02 5 6 0.00 0.00 0.00 0.04 0.00 0.00 0.05 0.01 0.02 6 6 0.00 0.00 0.00 -0.04 -0.01 -0.02 0.02 0.00 0.01 7 1 0.00 0.01 0.00 -0.05 -0.14 0.05 -0.02 -0.02 0.00 8 1 0.00 0.01 0.00 -0.05 0.14 0.05 0.02 -0.02 0.00 9 1 0.01 0.00 -0.01 0.10 0.02 -0.03 -0.01 0.01 0.04 10 1 0.00 0.01 0.00 0.06 0.22 -0.21 0.07 0.40 -0.14 11 1 0.00 0.01 0.00 0.06 -0.22 -0.21 -0.07 0.40 0.14 12 1 -0.01 0.00 0.01 0.10 -0.02 -0.03 0.01 0.01 -0.04 13 1 0.00 -0.01 0.00 -0.10 0.41 0.33 0.04 -0.51 -0.21 14 1 0.00 -0.01 0.00 -0.10 -0.41 0.33 -0.04 -0.51 0.21 15 6 0.00 0.03 0.00 0.02 0.00 -0.02 0.00 0.00 0.00 16 6 0.00 0.00 -0.01 0.01 0.01 -0.03 -0.01 -0.01 0.01 17 6 0.00 0.00 0.01 0.01 -0.01 -0.03 0.01 -0.01 -0.01 18 1 0.00 0.70 0.00 0.02 0.00 -0.02 0.00 -0.03 0.00 19 1 0.02 0.03 -0.02 0.21 0.15 -0.07 0.03 0.05 -0.02 20 1 -0.02 0.03 0.02 0.21 -0.15 -0.07 -0.03 0.05 0.02 21 1 0.00 -0.71 0.00 0.02 0.00 -0.02 0.00 0.00 0.00 22 8 0.02 -0.01 0.02 -0.03 -0.01 0.03 0.00 0.00 0.00 23 8 -0.02 -0.01 -0.02 -0.03 0.01 0.03 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1307.2838 1318.7137 1371.3563 Red. masses -- 1.2656 1.9468 1.3132 Frc consts -- 1.2743 1.9947 1.4551 IR Inten -- 0.0002 6.0247 0.8591 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.05 0.05 -0.05 -0.02 -0.04 0.02 2 6 0.00 0.00 0.00 0.05 -0.05 -0.05 0.02 -0.04 -0.02 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 0.01 0.01 0.12 -0.08 0.02 0.08 -0.06 5 6 0.00 0.00 -0.01 0.01 -0.12 -0.08 -0.02 0.08 0.06 6 6 0.00 0.00 0.00 -0.05 0.02 0.10 -0.02 -0.01 0.03 7 1 0.01 0.01 0.00 0.09 0.14 -0.09 0.11 0.24 -0.09 8 1 -0.01 0.01 0.00 0.09 -0.14 -0.09 -0.11 0.24 0.09 9 1 0.00 0.00 0.00 0.02 -0.02 0.02 -0.17 -0.01 0.28 10 1 -0.01 -0.04 0.01 -0.09 -0.42 0.34 -0.06 -0.36 0.27 11 1 0.01 -0.04 -0.01 -0.09 0.42 0.34 0.06 -0.36 -0.27 12 1 0.00 0.00 0.00 0.02 0.02 0.02 0.17 -0.01 -0.28 13 1 -0.01 0.05 0.03 -0.07 0.23 0.17 0.08 -0.24 -0.18 14 1 0.01 0.05 -0.03 -0.07 -0.23 0.17 -0.08 -0.24 0.18 15 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.06 -0.06 0.05 -0.02 -0.03 -0.01 0.00 0.00 0.00 17 6 0.06 -0.06 -0.05 -0.02 0.03 -0.01 0.00 0.00 0.00 18 1 0.00 -0.28 0.00 -0.01 0.00 0.00 0.00 -0.02 0.00 19 1 0.38 0.46 -0.23 0.16 0.08 -0.04 0.00 0.00 0.00 20 1 -0.38 0.46 0.23 0.16 -0.08 -0.04 0.00 0.00 0.00 21 1 0.00 -0.25 0.00 -0.01 0.00 0.03 0.00 -0.03 0.00 22 8 0.01 0.03 -0.03 0.00 -0.01 0.00 0.00 0.00 0.00 23 8 -0.01 0.03 0.03 0.00 0.01 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1403.4398 1453.8262 1464.5565 Red. masses -- 1.5891 2.5663 1.3329 Frc consts -- 1.8442 3.1959 1.6844 IR Inten -- 2.7744 81.0561 4.2219 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.06 0.00 -0.03 -0.06 0.03 0.00 0.00 0.00 2 6 -0.01 0.06 0.00 -0.03 0.06 0.03 0.00 0.00 0.00 3 6 -0.04 -0.04 0.09 0.02 -0.05 -0.08 0.00 0.00 0.00 4 6 0.03 0.05 -0.09 0.01 0.07 0.00 0.00 0.01 0.00 5 6 -0.03 0.05 0.09 0.01 -0.07 0.00 0.00 0.01 0.00 6 6 0.04 -0.04 -0.09 0.02 0.05 -0.08 0.00 0.00 0.00 7 1 -0.20 -0.39 0.16 0.05 0.07 0.00 0.00 -0.01 0.01 8 1 0.20 -0.39 -0.16 0.05 -0.07 0.00 0.00 -0.01 -0.01 9 1 0.21 -0.05 -0.30 -0.04 -0.03 0.27 0.01 0.00 0.00 10 1 -0.01 -0.24 0.16 -0.07 -0.20 0.11 -0.02 -0.05 0.00 11 1 0.01 -0.24 -0.16 -0.07 0.20 0.11 0.02 -0.05 0.00 12 1 -0.21 -0.05 0.30 -0.04 0.03 0.27 -0.01 0.00 0.00 13 1 0.07 -0.16 -0.11 -0.02 0.24 0.17 -0.02 -0.02 0.01 14 1 -0.07 -0.16 0.11 -0.02 -0.24 0.17 0.02 -0.02 -0.01 15 6 0.00 0.01 0.00 0.02 0.00 -0.02 0.00 -0.12 0.00 16 6 0.00 0.00 0.00 0.07 0.21 -0.01 -0.04 -0.03 0.03 17 6 0.00 0.00 0.00 0.07 -0.21 -0.01 0.04 -0.03 -0.03 18 1 0.00 -0.04 0.00 -0.02 0.00 -0.01 0.00 0.70 0.00 19 1 0.01 0.00 0.01 -0.39 -0.15 0.17 0.10 0.14 -0.05 20 1 -0.01 0.00 -0.01 -0.39 0.15 0.17 -0.10 0.14 0.05 21 1 0.00 -0.04 0.00 0.02 0.00 0.01 0.00 0.64 0.00 22 8 0.00 0.00 0.00 -0.02 0.03 0.00 -0.04 0.02 0.03 23 8 0.00 0.00 0.00 -0.02 -0.03 0.00 0.04 0.02 -0.03 46 47 48 A A A Frequencies -- 1482.8131 1521.1447 1540.2818 Red. masses -- 1.9114 1.1015 1.2955 Frc consts -- 2.4761 1.5017 1.8109 IR Inten -- 17.0248 1.3328 6.2108 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.11 -0.03 -0.02 -0.01 0.02 0.02 0.06 -0.02 2 6 0.02 0.11 -0.03 0.02 -0.01 -0.02 0.02 -0.06 -0.02 3 6 -0.09 0.00 0.12 -0.01 0.01 0.01 -0.02 0.02 0.02 4 6 0.01 -0.03 -0.01 0.01 -0.04 -0.04 0.01 -0.04 -0.05 5 6 0.01 0.03 -0.01 -0.01 -0.04 0.04 0.01 0.04 -0.05 6 6 -0.09 0.00 0.12 0.01 0.01 -0.01 -0.02 -0.02 0.02 7 1 0.20 0.23 -0.18 0.02 0.06 -0.01 -0.03 -0.05 0.02 8 1 0.20 -0.23 -0.18 -0.02 0.06 0.01 -0.03 0.05 0.02 9 1 0.30 0.00 -0.41 0.02 0.01 -0.02 0.00 0.02 -0.03 10 1 0.01 0.09 -0.17 0.23 0.26 0.37 0.23 0.26 0.34 11 1 0.01 -0.09 -0.17 -0.23 0.26 -0.37 0.23 -0.26 0.34 12 1 0.30 0.00 -0.41 -0.02 0.01 0.02 0.00 -0.02 -0.03 13 1 0.06 -0.05 -0.10 0.36 0.25 -0.21 -0.35 -0.26 0.18 14 1 0.06 0.05 -0.10 -0.36 0.25 0.21 -0.35 0.26 0.18 15 6 0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 16 6 0.01 0.07 0.00 0.00 0.00 0.00 0.01 0.06 -0.01 17 6 0.01 -0.07 0.00 0.00 0.00 0.00 0.01 -0.06 -0.01 18 1 -0.01 0.00 0.00 0.00 0.02 0.00 0.09 0.00 -0.02 19 1 -0.11 -0.04 0.06 0.01 0.01 0.00 -0.06 -0.03 0.05 20 1 -0.11 0.04 0.06 -0.01 0.01 0.00 -0.06 0.03 0.05 21 1 0.00 0.00 0.01 0.00 0.03 0.00 0.01 0.00 -0.08 22 8 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 23 8 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 49 50 51 A A A Frequencies -- 1559.5877 1583.0529 1601.7195 Red. masses -- 2.9913 1.0960 3.6476 Frc consts -- 4.2868 1.6183 5.5135 IR Inten -- 8.0777 7.1255 1.9661 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.22 -0.05 0.00 0.00 0.00 0.16 0.12 -0.16 2 6 0.07 -0.22 -0.05 0.00 0.00 0.00 -0.16 0.12 0.16 3 6 -0.05 0.08 0.06 0.00 0.00 0.00 0.14 -0.08 -0.17 4 6 -0.01 -0.01 0.03 0.00 0.01 0.00 -0.02 0.00 0.03 5 6 -0.01 0.01 0.03 0.00 -0.01 0.00 0.02 0.00 -0.03 6 6 -0.05 -0.08 0.06 0.00 0.00 0.00 -0.14 -0.08 0.17 7 1 -0.15 -0.21 0.10 0.00 0.00 0.00 -0.09 -0.45 0.04 8 1 -0.15 0.21 0.10 0.00 0.00 0.00 0.09 -0.45 -0.04 9 1 -0.06 0.09 0.02 0.00 0.00 0.00 -0.14 -0.10 0.25 10 1 -0.14 -0.07 -0.37 -0.03 -0.04 -0.03 0.04 0.01 0.23 11 1 -0.14 0.07 -0.37 -0.03 0.04 -0.03 -0.04 0.01 -0.23 12 1 -0.06 -0.09 0.02 0.00 0.00 0.00 0.14 -0.10 -0.25 13 1 0.28 0.08 -0.22 0.04 0.03 -0.03 0.11 0.07 -0.09 14 1 0.28 -0.08 -0.22 0.04 -0.03 -0.03 -0.11 0.06 0.09 15 6 0.01 0.00 -0.01 -0.06 0.00 0.06 0.00 0.00 0.00 16 6 0.00 0.13 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 17 6 0.00 -0.13 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 18 1 -0.03 0.00 0.00 0.70 0.00 -0.12 0.00 0.00 0.00 19 1 -0.09 -0.06 0.14 0.00 0.00 -0.01 0.02 0.00 0.01 20 1 -0.09 0.06 0.14 0.00 0.00 -0.01 -0.02 0.00 -0.01 21 1 0.00 0.00 0.04 0.09 0.00 -0.68 0.00 0.00 0.00 22 8 0.00 0.01 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 23 8 0.00 -0.01 0.00 0.00 0.01 0.01 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3017.4243 3020.9100 3036.3467 Red. masses -- 1.0737 1.0553 1.0695 Frc consts -- 5.7595 5.6743 5.8096 IR Inten -- 20.5771 106.6767 72.4735 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 -0.03 -0.02 -0.04 0.00 0.00 0.00 -0.02 -0.02 -0.04 5 6 0.03 -0.02 0.04 0.00 0.00 0.00 -0.02 0.02 -0.04 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 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 10 1 -0.12 0.04 0.02 0.04 -0.01 -0.01 -0.19 0.07 0.04 11 1 0.12 0.04 -0.02 0.04 0.01 -0.01 -0.19 -0.07 0.04 12 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 13 1 -0.46 0.22 -0.47 -0.02 0.01 -0.01 0.45 -0.21 0.45 14 1 0.46 0.22 0.47 -0.02 -0.01 -0.01 0.45 0.21 0.45 15 6 0.00 0.00 0.00 0.03 0.00 -0.06 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.19 0.00 0.82 0.01 0.00 0.05 19 1 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 21 1 0.00 0.00 0.00 -0.52 0.00 -0.11 -0.01 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3061.1984 3069.1184 3087.3872 Red. masses -- 1.1153 1.0900 1.0936 Frc consts -- 6.1576 6.0495 6.1418 IR Inten -- 86.5021 7.6573 35.9220 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 -0.06 0.02 0.01 -0.06 0.02 0.00 5 6 0.00 0.00 0.00 0.06 0.02 -0.01 -0.06 -0.02 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 0.01 0.00 0.00 0.02 0.00 0.00 0.03 0.00 10 1 0.06 -0.02 -0.02 0.62 -0.25 -0.18 0.60 -0.24 -0.18 11 1 0.06 0.02 -0.02 -0.62 -0.25 0.18 0.60 0.24 -0.18 12 1 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 -0.03 0.00 13 1 0.00 0.00 0.00 -0.07 0.04 -0.08 0.12 -0.07 0.14 14 1 0.00 0.00 0.00 0.07 0.04 0.08 0.12 0.07 0.14 15 6 -0.08 0.00 -0.06 0.00 0.00 0.00 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.09 0.00 0.50 0.00 0.00 0.00 -0.02 0.00 -0.09 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.84 0.00 0.15 0.00 0.00 0.00 -0.05 0.00 -0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3153.4877 3159.2484 3171.8825 Red. masses -- 1.0839 1.0873 1.0922 Frc consts -- 6.3508 6.3937 6.4743 IR Inten -- 4.9217 5.7964 49.5593 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.03 0.01 -0.01 -0.02 0.02 -0.02 -0.03 2 6 0.02 0.02 -0.03 0.01 0.01 -0.02 -0.02 -0.02 0.03 3 6 0.01 -0.04 0.00 0.01 -0.05 0.00 0.01 -0.04 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 -0.01 -0.04 0.00 0.01 0.05 0.00 -0.01 -0.04 0.00 7 1 0.25 -0.25 -0.35 -0.15 0.15 0.21 -0.25 0.25 0.36 8 1 -0.25 -0.25 0.35 -0.15 -0.15 0.21 0.25 0.25 -0.36 9 1 -0.05 0.50 -0.04 -0.07 0.63 -0.06 -0.05 0.49 -0.04 10 1 -0.02 0.01 0.01 -0.03 0.01 0.01 -0.01 0.00 0.01 11 1 0.02 0.01 -0.01 -0.03 -0.01 0.01 0.01 0.00 -0.01 12 1 0.05 0.50 0.04 -0.07 -0.63 -0.06 0.05 0.49 0.04 13 1 0.00 0.00 0.00 0.01 0.00 0.01 -0.01 0.00 -0.01 14 1 0.00 0.00 0.00 0.01 0.00 0.01 0.01 0.00 0.01 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 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 -- 3185.8073 3290.9066 3307.6453 Red. masses -- 1.0972 1.0899 1.1012 Frc consts -- 6.5611 6.9545 7.0986 IR Inten -- 30.7699 0.0856 1.5878 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 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 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.32 0.32 0.45 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.32 -0.32 0.45 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.03 -0.30 0.02 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.03 0.30 0.02 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.02 -0.04 -0.05 0.02 -0.04 -0.05 17 6 0.00 0.00 0.00 -0.02 -0.04 0.05 0.02 0.04 -0.05 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 19 1 0.00 0.00 0.00 -0.18 0.43 0.53 -0.18 0.43 0.53 20 1 0.00 0.00 0.00 0.18 0.43 -0.53 -0.18 -0.43 0.53 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 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 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 944.858491782.044311902.37613 X 0.99987 0.00000 -0.01599 Y 0.00000 1.00000 -0.00003 Z 0.01599 0.00003 0.99987 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09167 0.04860 0.04553 Rotational constants (GHZ): 1.91007 1.01274 0.94868 1 imaginary frequencies ignored. Zero-point vibrational energy 509189.3 (Joules/Mol) 121.69917 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 141.74 177.37 194.43 248.98 287.89 (Kelvin) 351.41 400.50 531.85 730.65 776.18 853.07 856.99 1017.77 1072.98 1126.40 1168.27 1201.25 1208.83 1231.08 1260.12 1330.58 1364.96 1383.92 1384.81 1448.97 1456.17 1470.77 1515.94 1541.14 1575.91 1599.13 1666.39 1704.30 1704.64 1735.45 1738.23 1778.76 1868.82 1880.89 1897.33 1973.07 2019.23 2091.73 2107.17 2133.43 2188.59 2216.12 2243.90 2277.66 2304.51 4341.40 4346.41 4368.62 4404.38 4415.77 4442.06 4537.16 4545.45 4563.63 4583.66 4734.87 4758.96 Zero-point correction= 0.193940 (Hartree/Particle) Thermal correction to Energy= 0.203260 Thermal correction to Enthalpy= 0.204204 Thermal correction to Gibbs Free Energy= 0.159505 Sum of electronic and zero-point Energies= -500.294729 Sum of electronic and thermal Energies= -500.285409 Sum of electronic and thermal Enthalpies= -500.284465 Sum of electronic and thermal Free Energies= -500.329164 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.548 36.599 94.078 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.550 Vibrational 125.770 30.638 23.560 Vibration 1 0.604 1.950 3.483 Vibration 2 0.610 1.930 3.048 Vibration 3 0.613 1.918 2.872 Vibration 4 0.627 1.876 2.402 Vibration 5 0.638 1.840 2.132 Vibration 6 0.660 1.772 1.772 Vibration 7 0.679 1.714 1.544 Vibration 8 0.742 1.535 1.081 Vibration 9 0.863 1.233 0.639 Vibration 10 0.895 1.163 0.566 Vibration 11 0.950 1.047 0.462 Vibration 12 0.953 1.041 0.457 Q Log10(Q) Ln(Q) Total Bot 0.429528D-73 -73.367008 -168.933780 Total V=0 0.690238D+16 15.838999 36.470643 Vib (Bot) 0.909442D-87 -87.041225 -200.419827 Vib (Bot) 1 0.208375D+01 0.318847 0.734172 Vib (Bot) 2 0.165644D+01 0.219176 0.504670 Vib (Bot) 3 0.150660D+01 0.177997 0.409853 Vib (Bot) 4 0.116337D+01 0.065717 0.151319 Vib (Bot) 5 0.996485D+00 -0.001529 -0.003521 Vib (Bot) 6 0.801243D+00 -0.096236 -0.221591 Vib (Bot) 7 0.691281D+00 -0.160346 -0.369209 Vib (Bot) 8 0.492627D+00 -0.307482 -0.708004 Vib (Bot) 9 0.321382D+00 -0.492978 -1.135124 Vib (Bot) 10 0.293829D+00 -0.531905 -1.224757 Vib (Bot) 11 0.253674D+00 -0.595723 -1.371703 Vib (Bot) 12 0.251813D+00 -0.598923 -1.379070 Vib (V=0) 0.146144D+03 2.164782 4.984596 Vib (V=0) 1 0.264290D+01 0.422081 0.971878 Vib (V=0) 2 0.223026D+01 0.348355 0.802117 Vib (V=0) 3 0.208740D+01 0.319605 0.735918 Vib (V=0) 4 0.176626D+01 0.247055 0.568866 Vib (V=0) 5 0.161489D+01 0.208143 0.479268 Vib (V=0) 6 0.144445D+01 0.159703 0.367730 Vib (V=0) 7 0.135315D+01 0.131347 0.302437 Vib (V=0) 8 0.120191D+01 0.079873 0.183914 Vib (V=0) 9 0.109438D+01 0.039168 0.090187 Vib (V=0) 10 0.107994D+01 0.033401 0.076910 Vib (V=0) 11 0.106067D+01 0.025580 0.058901 Vib (V=0) 12 0.105983D+01 0.025236 0.058108 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.640674D+06 5.806637 13.370276 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004553 -0.000003377 0.000005928 2 6 0.000002978 0.000001026 -0.000001223 3 6 -0.000000598 0.000000789 0.000002856 4 6 -0.000000275 -0.000001146 0.000002319 5 6 -0.000001051 0.000000312 -0.000002228 6 6 0.000005985 0.000002927 -0.000000964 7 1 -0.000000878 0.000000018 -0.000000641 8 1 -0.000000780 -0.000000227 -0.000000372 9 1 0.000000347 0.000000048 -0.000001805 10 1 0.000000438 0.000001213 -0.000001092 11 1 -0.000001036 -0.000000859 0.000002538 12 1 -0.000001827 0.000000452 -0.000001711 13 1 0.000001776 -0.000000593 -0.000000132 14 1 -0.000001064 0.000000344 0.000001348 15 6 -0.000007203 -0.000002360 0.000003017 16 6 -0.000002935 0.000002792 -0.000004951 17 6 0.000006005 -0.000000736 -0.000002591 18 1 0.000000982 -0.000000573 -0.000000484 19 1 0.000001653 0.000000316 0.000001532 20 1 0.000001559 0.000001349 0.000000433 21 1 0.000000343 -0.000000440 -0.000000362 22 8 -0.000000073 0.000007113 -0.000003642 23 8 0.000000206 -0.000008387 0.000002226 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008387 RMS 0.000002630 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000007596 RMS 0.000001146 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03189 0.00087 0.00111 0.00176 0.00430 Eigenvalues --- 0.00508 0.01274 0.01368 0.01441 0.01594 Eigenvalues --- 0.01688 0.01857 0.02067 0.02137 0.02234 Eigenvalues --- 0.02574 0.02661 0.03099 0.03272 0.03677 Eigenvalues --- 0.03991 0.04145 0.04595 0.04650 0.04939 Eigenvalues --- 0.05186 0.05246 0.05743 0.05913 0.06425 Eigenvalues --- 0.06813 0.07163 0.08898 0.09284 0.11253 Eigenvalues --- 0.11861 0.12445 0.12618 0.15481 0.16307 Eigenvalues --- 0.18369 0.18746 0.23372 0.24269 0.26918 Eigenvalues --- 0.27588 0.29672 0.30155 0.30787 0.32286 Eigenvalues --- 0.32448 0.32889 0.34623 0.35303 0.35333 Eigenvalues --- 0.35475 0.35567 0.36577 0.38194 0.38371 Eigenvalues --- 0.41332 0.41742 0.43947 Eigenvectors required to have negative eigenvalues: R8 R16 D91 D89 D98 1 -0.56542 -0.56534 0.16959 -0.16958 -0.14497 D95 D85 D87 R23 D11 1 0.14494 0.11840 -0.11837 0.11435 0.11055 Angle between quadratic step and forces= 78.36 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00008337 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66027 0.00000 0.00000 0.00000 0.00000 2.66027 R2 2.62030 -0.00001 0.00000 0.00000 0.00000 2.62029 R3 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R4 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R5 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R6 2.86317 0.00000 0.00000 0.00000 0.00000 2.86316 R7 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R8 4.37572 0.00000 0.00000 0.00017 0.00017 4.37589 R9 2.94453 0.00000 0.00000 0.00001 0.00001 2.94454 R10 2.07028 0.00000 0.00000 0.00000 0.00000 2.07029 R11 2.07660 0.00000 0.00000 0.00000 0.00000 2.07660 R12 2.86316 0.00000 0.00000 0.00000 0.00000 2.86316 R13 2.07028 0.00000 0.00000 0.00000 0.00000 2.07029 R14 2.07659 0.00000 0.00000 0.00000 0.00000 2.07660 R15 2.05805 0.00000 0.00000 0.00000 0.00000 2.05804 R16 4.37616 0.00000 0.00000 -0.00026 -0.00026 4.37590 R17 4.44146 0.00000 0.00000 -0.00030 -0.00030 4.44116 R18 4.44113 0.00000 0.00000 0.00003 0.00003 4.44116 R19 2.07618 0.00000 0.00000 0.00000 0.00000 2.07618 R20 2.07492 0.00000 0.00000 -0.00001 -0.00001 2.07491 R21 2.69176 0.00001 0.00000 0.00003 0.00003 2.69179 R22 2.69179 0.00000 0.00000 0.00001 0.00001 2.69179 R23 2.62524 0.00000 0.00000 0.00001 0.00001 2.62525 R24 2.03575 0.00000 0.00000 0.00000 0.00000 2.03574 R25 2.63218 0.00000 0.00000 0.00002 0.00002 2.63220 R26 2.03575 0.00000 0.00000 0.00000 0.00000 2.03574 R27 2.63220 0.00000 0.00000 0.00000 0.00000 2.63220 A1 2.06742 0.00000 0.00000 -0.00001 -0.00001 2.06741 A2 2.09054 0.00000 0.00000 -0.00001 -0.00001 2.09053 A3 2.09938 0.00000 0.00000 0.00000 0.00000 2.09938 A4 2.06741 0.00000 0.00000 0.00000 0.00000 2.06741 A5 2.09054 0.00000 0.00000 0.00000 0.00000 2.09053 A6 2.09939 0.00000 0.00000 -0.00001 -0.00001 2.09938 A7 2.09874 0.00000 0.00000 0.00003 0.00003 2.09878 A8 2.08082 0.00000 0.00000 -0.00001 -0.00001 2.08081 A9 1.72739 0.00000 0.00000 -0.00006 -0.00006 1.72734 A10 2.01642 0.00000 0.00000 0.00002 0.00002 2.01644 A11 1.63583 0.00000 0.00000 -0.00004 -0.00004 1.63579 A12 1.73923 0.00000 0.00000 0.00001 0.00001 1.73924 A13 1.96753 0.00000 0.00000 -0.00001 -0.00001 1.96752 A14 1.91102 0.00000 0.00000 -0.00002 -0.00002 1.91100 A15 1.87943 0.00000 0.00000 0.00003 0.00003 1.87947 A16 1.94891 0.00000 0.00000 0.00002 0.00002 1.94893 A17 1.90728 0.00000 0.00000 0.00000 0.00000 1.90728 A18 1.84428 0.00000 0.00000 -0.00001 -0.00001 1.84427 A19 1.96751 0.00000 0.00000 0.00001 0.00001 1.96752 A20 1.94893 0.00000 0.00000 0.00000 0.00000 1.94893 A21 1.90729 0.00000 0.00000 -0.00001 -0.00001 1.90728 A22 1.91096 0.00000 0.00000 0.00003 0.00003 1.91100 A23 1.87951 0.00000 0.00000 -0.00004 -0.00004 1.87947 A24 1.84427 0.00000 0.00000 0.00000 0.00000 1.84427 A25 2.09881 0.00000 0.00000 -0.00004 -0.00004 2.09878 A26 2.08081 0.00000 0.00000 0.00001 0.00001 2.08081 A27 1.72732 0.00000 0.00000 0.00002 0.00002 1.72733 A28 2.01643 0.00000 0.00000 0.00001 0.00001 2.01644 A29 1.63566 0.00000 0.00000 0.00013 0.00013 1.63578 A30 1.73933 0.00000 0.00000 -0.00009 -0.00009 1.73924 A31 2.15565 0.00000 0.00000 0.00003 0.00003 2.15568 A32 2.15583 0.00000 0.00000 -0.00015 -0.00015 2.15568 A33 1.92090 0.00000 0.00000 0.00001 0.00001 1.92092 A34 1.91789 0.00000 0.00000 -0.00001 -0.00001 1.91789 A35 1.91789 0.00000 0.00000 -0.00001 -0.00001 1.91789 A36 1.91615 0.00000 0.00000 0.00000 0.00000 1.91615 A37 1.91615 0.00000 0.00000 0.00000 0.00000 1.91615 A38 1.87432 0.00000 0.00000 0.00000 0.00000 1.87432 A39 1.86427 0.00000 0.00000 0.00003 0.00003 1.86429 A40 1.54413 0.00000 0.00000 0.00001 0.00001 1.54413 A41 1.86557 0.00000 0.00000 0.00001 0.00001 1.86557 A42 2.21855 0.00000 0.00000 -0.00002 -0.00002 2.21853 A43 1.90227 0.00000 0.00000 0.00001 0.00001 1.90228 A44 1.99454 0.00000 0.00000 -0.00002 -0.00002 1.99452 A45 1.86432 0.00000 0.00000 -0.00003 -0.00003 1.86430 A46 1.54419 0.00000 0.00000 -0.00006 -0.00006 1.54414 A47 1.86551 0.00000 0.00000 0.00006 0.00006 1.86557 A48 2.21850 0.00000 0.00000 0.00003 0.00003 2.21853 A49 1.90228 0.00000 0.00000 0.00000 0.00000 1.90228 A50 1.99452 0.00000 0.00000 0.00000 0.00000 1.99452 A51 1.05548 0.00000 0.00000 0.00005 0.00005 1.05553 A52 1.82391 0.00000 0.00000 0.00007 0.00007 1.82398 A53 1.82380 0.00000 0.00000 0.00019 0.00019 1.82398 A54 1.86545 0.00000 0.00000 -0.00001 -0.00001 1.86544 A55 1.86546 0.00000 0.00000 -0.00002 -0.00002 1.86544 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -2.90006 0.00000 0.00000 0.00004 0.00004 -2.90002 D3 2.90009 0.00000 0.00000 -0.00006 -0.00006 2.90002 D4 0.00003 0.00000 0.00000 -0.00002 -0.00002 0.00000 D5 -0.60085 0.00000 0.00000 -0.00008 -0.00008 -0.60092 D6 2.99631 0.00000 0.00000 -0.00002 -0.00002 2.99630 D7 1.13876 0.00000 0.00000 0.00007 0.00007 1.13883 D8 2.78351 0.00000 0.00000 -0.00001 -0.00001 2.78350 D9 0.09749 0.00000 0.00000 0.00005 0.00005 0.09753 D10 -1.76007 0.00000 0.00000 0.00014 0.00014 -1.75993 D11 0.60096 0.00000 0.00000 -0.00003 -0.00003 0.60093 D12 -2.99637 0.00000 0.00000 0.00007 0.00007 -2.99630 D13 -1.13888 0.00000 0.00000 0.00004 0.00004 -1.13883 D14 -2.78343 0.00000 0.00000 -0.00007 -0.00007 -2.78350 D15 -0.09757 0.00000 0.00000 0.00003 0.00003 -0.09754 D16 1.75992 0.00000 0.00000 0.00001 0.00001 1.75993 D17 -0.56937 0.00000 0.00000 0.00016 0.00016 -0.56921 D18 -2.75020 0.00000 0.00000 0.00017 0.00017 -2.75004 D19 1.53580 0.00000 0.00000 0.00017 0.00017 1.53597 D20 3.01193 0.00000 0.00000 0.00007 0.00007 3.01200 D21 0.83110 0.00000 0.00000 0.00007 0.00007 0.83118 D22 -1.16608 0.00000 0.00000 0.00008 0.00008 -1.16600 D23 1.22211 0.00000 0.00000 0.00008 0.00008 1.22219 D24 -0.95872 0.00000 0.00000 0.00008 0.00008 -0.95864 D25 -2.95591 0.00000 0.00000 0.00009 0.00009 -2.95582 D26 0.98653 0.00000 0.00000 -0.00002 -0.00002 0.98652 D27 -1.25619 0.00000 0.00000 -0.00002 -0.00002 -1.25621 D28 3.02081 0.00000 0.00000 0.00000 0.00000 3.02080 D29 -1.13271 0.00000 0.00000 -0.00003 -0.00003 -1.13274 D30 2.90774 0.00000 0.00000 -0.00003 -0.00003 2.90771 D31 0.90156 0.00000 0.00000 -0.00002 -0.00002 0.90154 D32 3.11380 0.00000 0.00000 -0.00004 -0.00004 3.11376 D33 0.87107 0.00000 0.00000 -0.00004 -0.00004 0.87103 D34 -1.13511 0.00000 0.00000 -0.00003 -0.00003 -1.13514 D35 0.00023 0.00000 0.00000 -0.00023 -0.00023 0.00000 D36 -2.15971 0.00000 0.00000 -0.00028 -0.00028 -2.15999 D37 2.08946 0.00000 0.00000 -0.00028 -0.00028 2.08919 D38 2.16025 0.00000 0.00000 -0.00025 -0.00025 2.15999 D39 0.00031 0.00000 0.00000 -0.00030 -0.00030 0.00000 D40 -2.03370 0.00000 0.00000 -0.00031 -0.00031 -2.03401 D41 -2.08892 0.00000 0.00000 -0.00026 -0.00026 -2.08918 D42 2.03432 0.00000 0.00000 -0.00031 -0.00031 2.03402 D43 0.00031 0.00000 0.00000 -0.00031 -0.00031 0.00000 D44 1.77113 0.00000 0.00000 0.00011 0.00011 1.77124 D45 -0.42045 0.00000 0.00000 0.00013 0.00013 -0.42032 D46 -2.49237 0.00000 0.00000 0.00013 0.00013 -2.49224 D47 0.56900 0.00000 0.00000 0.00020 0.00020 0.56920 D48 -3.01215 0.00000 0.00000 0.00015 0.00015 -3.01200 D49 -1.22230 0.00000 0.00000 0.00011 0.00011 -1.22219 D50 2.74980 0.00000 0.00000 0.00023 0.00023 2.75003 D51 -0.83135 0.00000 0.00000 0.00018 0.00018 -0.83118 D52 0.95850 0.00000 0.00000 0.00014 0.00014 0.95864 D53 -1.53621 0.00000 0.00000 0.00023 0.00023 -1.53598 D54 1.16582 0.00000 0.00000 0.00018 0.00018 1.16600 D55 2.95567 0.00000 0.00000 0.00015 0.00015 2.95581 D56 0.42004 0.00000 0.00000 0.00027 0.00027 0.42031 D57 -1.77148 0.00000 0.00000 0.00024 0.00024 -1.77124 D58 2.49197 0.00000 0.00000 0.00026 0.00026 2.49223 D59 -0.98647 0.00000 0.00000 -0.00004 -0.00004 -0.98652 D60 1.25627 0.00000 0.00000 -0.00005 -0.00005 1.25621 D61 -3.02073 0.00000 0.00000 -0.00007 -0.00007 -3.02080 D62 1.13279 0.00000 0.00000 -0.00005 -0.00005 1.13274 D63 -2.90765 0.00000 0.00000 -0.00006 -0.00006 -2.90771 D64 -0.90147 0.00000 0.00000 -0.00007 -0.00007 -0.90154 D65 -3.11373 0.00000 0.00000 -0.00003 -0.00003 -3.11376 D66 -0.87099 0.00000 0.00000 -0.00004 -0.00004 -0.87103 D67 1.13520 0.00000 0.00000 -0.00005 -0.00005 1.13514 D68 0.45443 0.00000 0.00000 -0.00001 -0.00001 0.45443 D69 -1.26757 0.00000 0.00000 -0.00019 -0.00019 -1.26777 D70 -0.45426 0.00000 0.00000 -0.00017 -0.00017 -0.45443 D71 1.26795 0.00000 0.00000 -0.00017 -0.00017 1.26777 D72 -2.59456 0.00000 0.00000 0.00004 0.00004 -2.59452 D73 2.59457 0.00000 0.00000 -0.00005 -0.00005 2.59452 D74 -0.48236 0.00000 0.00000 0.00004 0.00004 -0.48232 D75 -1.57641 0.00000 0.00000 -0.00005 -0.00005 -1.57646 D76 1.57643 0.00000 0.00000 0.00003 0.00003 1.57646 D77 0.48238 0.00000 0.00000 -0.00006 -0.00006 0.48232 D78 1.92736 0.00000 0.00000 -0.00016 -0.00016 1.92720 D79 -2.24077 0.00000 0.00000 -0.00015 -0.00015 -2.24092 D80 -0.15824 0.00000 0.00000 -0.00015 -0.00015 -0.15839 D81 -1.92735 0.00000 0.00000 0.00015 0.00015 -1.92720 D82 2.24078 0.00000 0.00000 0.00014 0.00014 2.24092 D83 0.15825 0.00000 0.00000 0.00014 0.00014 0.15839 D84 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D85 1.76586 0.00000 0.00000 -0.00007 -0.00007 1.76579 D86 -2.00972 0.00000 0.00000 -0.00004 -0.00004 -2.00976 D87 -1.76578 0.00000 0.00000 -0.00001 -0.00001 -1.76578 D88 0.00010 0.00000 0.00000 -0.00009 -0.00009 0.00000 D89 2.50770 0.00000 0.00000 -0.00006 -0.00006 2.50765 D90 2.00971 0.00000 0.00000 0.00004 0.00004 2.00976 D91 -2.50760 0.00000 0.00000 -0.00005 -0.00005 -2.50764 D92 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D93 1.91005 0.00000 0.00000 -0.00004 -0.00004 1.91000 D94 -0.09884 0.00000 0.00000 -0.00008 -0.00008 -0.09893 D95 -2.69576 0.00000 0.00000 -0.00004 -0.00004 -2.69580 D96 -1.91011 0.00000 0.00000 0.00010 0.00010 -1.91001 D97 0.09883 0.00000 0.00000 0.00010 0.00010 0.09893 D98 2.69565 0.00000 0.00000 0.00014 0.00014 2.69580 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000411 0.001800 YES RMS Displacement 0.000083 0.001200 YES Predicted change in Energy=-2.232372D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4078 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3866 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0883 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3866 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0883 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5151 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0891 -DE/DX = 0.0 ! ! R8 R(3,17) 2.3155 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5582 -DE/DX = 0.0 ! ! R10 R(4,10) 1.0955 -DE/DX = 0.0 ! ! R11 R(4,14) 1.0989 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5151 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0955 -DE/DX = 0.0 ! ! R14 R(5,13) 1.0989 -DE/DX = 0.0 ! ! R15 R(6,12) 1.0891 -DE/DX = 0.0 ! ! R16 R(6,16) 2.3158 -DE/DX = 0.0 ! ! R17 R(10,18) 2.3503 -DE/DX = 0.0 ! ! R18 R(11,18) 2.3501 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0987 -DE/DX = 0.0 ! ! R20 R(15,21) 1.098 -DE/DX = 0.0 ! ! R21 R(15,22) 1.4244 -DE/DX = 0.0 ! ! R22 R(15,23) 1.4244 -DE/DX = 0.0 ! ! R23 R(16,17) 1.3892 -DE/DX = 0.0 ! ! R24 R(16,19) 1.0773 -DE/DX = 0.0 ! ! R25 R(16,23) 1.3929 -DE/DX = 0.0 ! ! R26 R(17,20) 1.0773 -DE/DX = 0.0 ! ! R27 R(17,22) 1.3929 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.4546 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.7791 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.2856 -DE/DX = 0.0 ! ! A4 A(1,2,3) 118.4537 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.779 -DE/DX = 0.0 ! ! A6 A(3,2,8) 120.2862 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.2492 -DE/DX = 0.0 ! ! A8 A(2,3,9) 119.2225 -DE/DX = 0.0 ! ! A9 A(2,3,17) 98.9723 -DE/DX = 0.0 ! ! A10 A(4,3,9) 115.5323 -DE/DX = 0.0 ! ! A11 A(4,3,17) 93.7261 -DE/DX = 0.0 ! ! A12 A(9,3,17) 99.6503 -DE/DX = 0.0 ! ! A13 A(3,4,5) 112.7312 -DE/DX = 0.0 ! ! A14 A(3,4,10) 109.4934 -DE/DX = 0.0 ! ! A15 A(3,4,14) 107.6837 -DE/DX = 0.0 ! ! A16 A(5,4,10) 111.6642 -DE/DX = 0.0 ! ! A17 A(5,4,14) 109.2791 -DE/DX = 0.0 ! ! A18 A(10,4,14) 105.6697 -DE/DX = 0.0 ! ! A19 A(4,5,6) 112.73 -DE/DX = 0.0 ! ! A20 A(4,5,11) 111.6652 -DE/DX = 0.0 ! ! A21 A(4,5,13) 109.2796 -DE/DX = 0.0 ! ! A22 A(6,5,11) 109.4901 -DE/DX = 0.0 ! ! A23 A(6,5,13) 107.6878 -DE/DX = 0.0 ! ! A24 A(11,5,13) 105.6688 -DE/DX = 0.0 ! ! A25 A(1,6,5) 120.2531 -DE/DX = 0.0 ! ! A26 A(1,6,12) 119.2215 -DE/DX = 0.0 ! ! A27 A(1,6,16) 98.9681 -DE/DX = 0.0 ! ! A28 A(5,6,12) 115.5331 -DE/DX = 0.0 ! ! A29 A(5,6,16) 93.7162 -DE/DX = 0.0 ! ! A30 A(12,6,16) 99.656 -DE/DX = 0.0 ! ! A31 A(4,10,18) 123.5098 -DE/DX = 0.0 ! ! A32 A(5,11,18) 123.5202 -DE/DX = 0.0 ! ! A33 A(18,15,21) 110.0597 -DE/DX = 0.0 ! ! A34 A(18,15,22) 109.8871 -DE/DX = 0.0 ! ! A35 A(18,15,23) 109.8871 -DE/DX = 0.0 ! ! A36 A(21,15,22) 109.7876 -DE/DX = 0.0 ! ! A37 A(21,15,23) 109.7871 -DE/DX = 0.0 ! ! A38 A(22,15,23) 107.3907 -DE/DX = 0.0 ! ! A39 A(6,16,17) 106.8146 -DE/DX = 0.0 ! ! A40 A(6,16,19) 88.4721 -DE/DX = 0.0 ! ! A41 A(6,16,23) 106.8891 -DE/DX = 0.0 ! ! A42 A(17,16,19) 127.1136 -DE/DX = 0.0 ! ! A43 A(17,16,23) 108.9921 -DE/DX = 0.0 ! ! A44 A(19,16,23) 114.2785 -DE/DX = 0.0 ! ! A45 A(3,17,16) 106.8178 -DE/DX = 0.0 ! ! A46 A(3,17,20) 88.4758 -DE/DX = 0.0 ! ! A47 A(3,17,22) 106.8861 -DE/DX = 0.0 ! ! A48 A(16,17,20) 127.1109 -DE/DX = 0.0 ! ! A49 A(16,17,22) 108.9927 -DE/DX = 0.0 ! ! A50 A(20,17,22) 114.2777 -DE/DX = 0.0 ! ! A51 A(10,18,11) 60.4747 -DE/DX = 0.0 ! ! A52 A(10,18,15) 104.5025 -DE/DX = 0.0 ! ! A53 A(11,18,15) 104.4958 -DE/DX = 0.0 ! ! A54 A(15,22,17) 106.8826 -DE/DX = 0.0 ! ! A55 A(15,23,16) 106.8829 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0001 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -166.1614 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 166.1627 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0014 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -34.426 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 171.6762 -DE/DX = 0.0 ! ! D7 D(2,1,6,16) 65.246 -DE/DX = 0.0 ! ! D8 D(7,1,6,5) 159.4835 -DE/DX = 0.0 ! ! D9 D(7,1,6,12) 5.5857 -DE/DX = 0.0 ! ! D10 D(7,1,6,16) -100.8445 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 34.4325 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) -171.6791 -DE/DX = 0.0 ! ! D13 D(1,2,3,17) -65.2528 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) -159.4786 -DE/DX = 0.0 ! ! D15 D(8,2,3,9) -5.5902 -DE/DX = 0.0 ! ! D16 D(8,2,3,17) 100.8361 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) -32.6226 -DE/DX = 0.0 ! ! D18 D(2,3,4,10) -157.575 -DE/DX = 0.0 ! ! D19 D(2,3,4,14) 87.9947 -DE/DX = 0.0 ! ! D20 D(9,3,4,5) 172.571 -DE/DX = 0.0 ! ! D21 D(9,3,4,10) 47.6186 -DE/DX = 0.0 ! ! D22 D(9,3,4,14) -66.8117 -DE/DX = 0.0 ! ! D23 D(17,3,4,5) 70.0218 -DE/DX = 0.0 ! ! D24 D(17,3,4,10) -54.9306 -DE/DX = 0.0 ! ! D25 D(17,3,4,14) -169.3609 -DE/DX = 0.0 ! ! D26 D(2,3,17,16) 56.5243 -DE/DX = 0.0 ! ! D27 D(2,3,17,20) -71.9747 -DE/DX = 0.0 ! ! D28 D(2,3,17,22) 173.0795 -DE/DX = 0.0 ! ! D29 D(4,3,17,16) -64.8996 -DE/DX = 0.0 ! ! D30 D(4,3,17,20) 166.6015 -DE/DX = 0.0 ! ! D31 D(4,3,17,22) 51.6557 -DE/DX = 0.0 ! ! D32 D(9,3,17,16) 178.4076 -DE/DX = 0.0 ! ! D33 D(9,3,17,20) 49.9087 -DE/DX = 0.0 ! ! D34 D(9,3,17,22) -65.0371 -DE/DX = 0.0 ! ! D35 D(3,4,5,6) 0.0131 -DE/DX = 0.0 ! ! D36 D(3,4,5,11) -123.7424 -DE/DX = 0.0 ! ! D37 D(3,4,5,13) 119.7174 -DE/DX = 0.0 ! ! D38 D(10,4,5,6) 123.7731 -DE/DX = 0.0 ! ! D39 D(10,4,5,11) 0.0176 -DE/DX = 0.0 ! ! D40 D(10,4,5,13) -116.5226 -DE/DX = 0.0 ! ! D41 D(14,4,5,6) -119.6864 -DE/DX = 0.0 ! ! D42 D(14,4,5,11) 116.5581 -DE/DX = 0.0 ! ! D43 D(14,4,5,13) 0.0179 -DE/DX = 0.0 ! ! D44 D(3,4,10,18) 101.4782 -DE/DX = 0.0 ! ! D45 D(5,4,10,18) -24.0901 -DE/DX = 0.0 ! ! D46 D(14,4,10,18) -142.8021 -DE/DX = 0.0 ! ! D47 D(4,5,6,1) 32.6015 -DE/DX = 0.0 ! ! D48 D(4,5,6,12) -172.5834 -DE/DX = 0.0 ! ! D49 D(4,5,6,16) -70.0326 -DE/DX = 0.0 ! ! D50 D(11,5,6,1) 157.5519 -DE/DX = 0.0 ! ! D51 D(11,5,6,12) -47.6331 -DE/DX = 0.0 ! ! D52 D(11,5,6,16) 54.9177 -DE/DX = 0.0 ! ! D53 D(13,5,6,1) -88.0185 -DE/DX = 0.0 ! ! D54 D(13,5,6,12) 66.7966 -DE/DX = 0.0 ! ! D55 D(13,5,6,16) 169.3474 -DE/DX = 0.0 ! ! D56 D(4,5,11,18) 24.0667 -DE/DX = 0.0 ! ! D57 D(6,5,11,18) -101.4983 -DE/DX = 0.0 ! ! D58 D(13,5,11,18) 142.7792 -DE/DX = 0.0 ! ! D59 D(1,6,16,17) -56.5208 -DE/DX = 0.0 ! ! D60 D(1,6,16,19) 71.9789 -DE/DX = 0.0 ! ! D61 D(1,6,16,23) -173.0753 -DE/DX = 0.0 ! ! D62 D(5,6,16,17) 64.9042 -DE/DX = 0.0 ! ! D63 D(5,6,16,19) -166.5961 -DE/DX = 0.0 ! ! D64 D(5,6,16,23) -51.6503 -DE/DX = 0.0 ! ! D65 D(12,6,16,17) -178.4036 -DE/DX = 0.0 ! ! D66 D(12,6,16,19) -49.9039 -DE/DX = 0.0 ! ! D67 D(12,6,16,23) 65.0419 -DE/DX = 0.0 ! ! D68 D(4,10,18,11) 26.0372 -DE/DX = 0.0 ! ! D69 D(4,10,18,15) -72.6267 -DE/DX = 0.0 ! ! D70 D(5,11,18,10) -26.0273 -DE/DX = 0.0 ! ! D71 D(5,11,18,15) 72.6479 -DE/DX = 0.0 ! ! D72 D(21,15,18,10) -148.6576 -DE/DX = 0.0 ! ! D73 D(21,15,18,11) 148.6578 -DE/DX = 0.0 ! ! D74 D(22,15,18,10) -27.6373 -DE/DX = 0.0 ! ! D75 D(22,15,18,11) -90.3218 -DE/DX = 0.0 ! ! D76 D(23,15,18,10) 90.3226 -DE/DX = 0.0 ! ! D77 D(23,15,18,11) 27.6381 -DE/DX = 0.0 ! ! D78 D(18,15,22,17) 110.4297 -DE/DX = 0.0 ! ! D79 D(21,15,22,17) -128.3864 -DE/DX = 0.0 ! ! D80 D(23,15,22,17) -9.0666 -DE/DX = 0.0 ! ! D81 D(18,15,23,16) -110.4293 -DE/DX = 0.0 ! ! D82 D(21,15,23,16) 128.3872 -DE/DX = 0.0 ! ! D83 D(22,15,23,16) 9.067 -DE/DX = 0.0 ! ! D84 D(6,16,17,3) -0.001 -DE/DX = 0.0 ! ! D85 D(6,16,17,20) 101.1761 -DE/DX = 0.0 ! ! D86 D(6,16,17,22) -115.1486 -DE/DX = 0.0 ! ! D87 D(19,16,17,3) -101.1715 -DE/DX = 0.0 ! ! D88 D(19,16,17,20) 0.0055 -DE/DX = 0.0 ! ! D89 D(19,16,17,22) 143.6809 -DE/DX = 0.0 ! ! D90 D(23,16,17,3) 115.1482 -DE/DX = 0.0 ! ! D91 D(23,16,17,20) -143.6748 -DE/DX = 0.0 ! ! D92 D(23,16,17,22) 0.0006 -DE/DX = 0.0 ! ! D93 D(6,16,23,15) 109.4377 -DE/DX = 0.0 ! ! D94 D(17,16,23,15) -5.6633 -DE/DX = 0.0 ! ! D95 D(19,16,23,15) -154.4555 -DE/DX = 0.0 ! ! D96 D(3,17,22,15) -109.4411 -DE/DX = 0.0 ! ! D97 D(16,17,22,15) 5.6624 -DE/DX = 0.0 ! ! D98 D(20,17,22,15) 154.4496 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-263|Freq|RB3LYP|6-31G(d)|C9H12O2|PTH115|06- Feb-2018|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 1G(d) Freq||Title Card Required||0,1|C,-2.3664982202,-0.2016584613,0.0 451186791|C,-2.3673510775,1.2060969434,0.0466494507|C,-3.3098564738,1. 8653260888,0.8210888651|C,-3.7558679929,1.2781608483,2.1446859462|C,-3 .7550946343,-0.2800173299,2.1429352881|C,-3.3081959115,-0.8637339022,0 .8181177023|H,-1.8007705696,-0.7410044538,-0.7121477689|H,-1.802296830 4,1.7477727309,-0.7094564769|H,-3.412784799,2.9455408963,0.7282677988| H,-4.7389129683,1.6818137973,2.410977462|H,-4.737811061,-0.6852590497, 2.4080142432|H,-3.4098216308,-1.9438630111,0.7228889994|H,-3.065470843 3,-0.6433740674,2.9174935864|H,-3.0663597014,1.6404524542,2.9198473711 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CONFUSED, LOGIC OUT YOUR DILEMMA -- PICKER X-RAY CORP. DIGITAL PRINTER MANUAL CA. 1964 Job cpu time: 0 days 0 hours 9 minutes 22.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 06 13:59:25 2018.