Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4084. 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 13-Mar-2014 ****************************************** %chk=\\ic.ac.uk\homes\fv611\Desktop\Physical\Thursday\SDATS_endo_hessian_DFT.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt=(calcfc,ts) freq rb3lyp/6-31g(d) geom=connectivity -------------------------------------------------------- 1/5=1,10=4,14=-1,18=20,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5,116=1,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,14=-1,18=20,26=3/3(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=-5,116=1/1,2,3; 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=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------------------------------------------------- SDATS - Endo - Hessian Optimisation - longer bonds - DFT -------------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.81705 -0.69728 1.4342 C 1.2537 -1.36023 0.31688 C 1.25466 1.36022 0.31481 C 0.81773 0.69899 1.43323 H 0.27271 -1.22459 2.19267 H 0.27348 1.22774 2.19058 C -0.34562 -0.68521 -1.08575 H 0.05865 -1.32548 -1.83469 C -0.34548 0.68499 -1.08578 H 0.05828 1.32484 -1.83543 H 1.09448 2.41934 0.23676 H 1.09248 -2.41934 0.24007 C 2.37821 0.77897 -0.52374 H 2.34129 1.16712 -1.5327 H 3.3085 1.12828 -0.08815 C 2.37781 -0.78118 -0.52244 H 2.34075 -1.17097 -1.53075 H 3.3078 -1.13033 -0.08611 C -1.45621 -1.14681 -0.22181 C -1.45592 1.14691 -0.22184 O -2.00294 0.00028 0.35187 O -1.86963 -2.23959 0.01273 O -1.86792 2.24023 0.01303 Add virtual bond connecting atoms C7 and C2 Dist= 4.22D+00. Add virtual bond connecting atoms H8 and H17 Dist= 4.36D+00. Add virtual bond connecting atoms C9 and C3 Dist= 4.22D+00. Add virtual bond connecting atoms H10 and H14 Dist= 4.36D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3706 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3963 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0722 calculate D2E/DX2 analytically ! ! R4 R(2,7) 2.2318 calculate D2E/DX2 analytically ! ! R5 R(2,12) 1.0741 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.5177 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3708 calculate D2E/DX2 analytically ! ! R8 R(3,9) 2.2311 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.074 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.5177 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.0721 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.065 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.3702 calculate D2E/DX2 analytically ! ! R14 R(7,19) 1.4808 calculate D2E/DX2 analytically ! ! R15 R(8,17) 2.3074 calculate D2E/DX2 analytically ! ! R16 R(9,10) 1.0651 calculate D2E/DX2 analytically ! ! R17 R(9,20) 1.4808 calculate D2E/DX2 analytically ! ! R18 R(10,14) 2.3084 calculate D2E/DX2 analytically ! ! R19 R(13,14) 1.0817 calculate D2E/DX2 analytically ! ! R20 R(13,15) 1.085 calculate D2E/DX2 analytically ! ! R21 R(13,16) 1.5601 calculate D2E/DX2 analytically ! ! R22 R(16,17) 1.0817 calculate D2E/DX2 analytically ! ! R23 R(16,18) 1.085 calculate D2E/DX2 analytically ! ! R24 R(19,21) 1.3942 calculate D2E/DX2 analytically ! ! R25 R(19,22) 1.1917 calculate D2E/DX2 analytically ! ! R26 R(20,21) 1.394 calculate D2E/DX2 analytically ! ! R27 R(20,23) 1.1917 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.8792 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.0352 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 119.5072 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 97.9171 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 119.1718 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 120.149 calculate D2E/DX2 analytically ! ! A7 A(7,2,12) 98.38 calculate D2E/DX2 analytically ! ! A8 A(7,2,16) 93.8882 calculate D2E/DX2 analytically ! ! A9 A(12,2,16) 116.6061 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 97.9088 calculate D2E/DX2 analytically ! ! A11 A(4,3,11) 119.1732 calculate D2E/DX2 analytically ! ! A12 A(4,3,13) 120.1344 calculate D2E/DX2 analytically ! ! A13 A(9,3,11) 98.3871 calculate D2E/DX2 analytically ! ! A14 A(9,3,13) 93.9099 calculate D2E/DX2 analytically ! ! A15 A(11,3,13) 116.6111 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 118.8882 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 119.5022 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 120.0192 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 89.3185 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 107.6013 calculate D2E/DX2 analytically ! ! A21 A(2,7,19) 94.3874 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 126.9505 calculate D2E/DX2 analytically ! ! A23 A(8,7,19) 120.5007 calculate D2E/DX2 analytically ! ! A24 A(9,7,19) 108.1678 calculate D2E/DX2 analytically ! ! A25 A(7,8,17) 104.0363 calculate D2E/DX2 analytically ! ! A26 A(3,9,7) 107.62 calculate D2E/DX2 analytically ! ! A27 A(3,9,10) 89.321 calculate D2E/DX2 analytically ! ! A28 A(3,9,20) 94.4253 calculate D2E/DX2 analytically ! ! A29 A(7,9,10) 126.9271 calculate D2E/DX2 analytically ! ! A30 A(7,9,20) 108.1703 calculate D2E/DX2 analytically ! ! A31 A(10,9,20) 120.4985 calculate D2E/DX2 analytically ! ! A32 A(9,10,14) 103.9794 calculate D2E/DX2 analytically ! ! A33 A(3,13,14) 110.6508 calculate D2E/DX2 analytically ! ! A34 A(3,13,15) 106.836 calculate D2E/DX2 analytically ! ! A35 A(3,13,16) 112.4782 calculate D2E/DX2 analytically ! ! A36 A(14,13,15) 106.7508 calculate D2E/DX2 analytically ! ! A37 A(14,13,16) 111.0763 calculate D2E/DX2 analytically ! ! A38 A(15,13,16) 108.7745 calculate D2E/DX2 analytically ! ! A39 A(10,14,13) 100.4048 calculate D2E/DX2 analytically ! ! A40 A(2,16,13) 112.4693 calculate D2E/DX2 analytically ! ! A41 A(2,16,17) 110.6502 calculate D2E/DX2 analytically ! ! A42 A(2,16,18) 106.8392 calculate D2E/DX2 analytically ! ! A43 A(13,16,17) 111.0751 calculate D2E/DX2 analytically ! ! A44 A(13,16,18) 108.7786 calculate D2E/DX2 analytically ! ! A45 A(17,16,18) 106.7552 calculate D2E/DX2 analytically ! ! A46 A(8,17,16) 100.4162 calculate D2E/DX2 analytically ! ! A47 A(7,19,21) 106.1228 calculate D2E/DX2 analytically ! ! A48 A(7,19,22) 131.3647 calculate D2E/DX2 analytically ! ! A49 A(21,19,22) 122.5097 calculate D2E/DX2 analytically ! ! A50 A(9,20,21) 106.1291 calculate D2E/DX2 analytically ! ! A51 A(9,20,23) 131.3297 calculate D2E/DX2 analytically ! ! A52 A(21,20,23) 122.5378 calculate D2E/DX2 analytically ! ! A53 A(19,21,20) 110.7034 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -64.8153 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) -169.0649 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,16) 34.3883 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 100.7937 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) -3.4559 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,16) -160.0027 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 0.0199 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) 165.6506 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) -165.6664 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) -0.0357 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) -174.9835 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,9) 56.1932 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,19) -54.442 calculate D2E/DX2 analytically ! ! D14 D(12,2,7,8) -53.7909 calculate D2E/DX2 analytically ! ! D15 D(12,2,7,9) 177.3859 calculate D2E/DX2 analytically ! ! D16 D(12,2,7,19) 66.7507 calculate D2E/DX2 analytically ! ! D17 D(16,2,7,8) 63.8381 calculate D2E/DX2 analytically ! ! D18 D(16,2,7,9) -64.9852 calculate D2E/DX2 analytically ! ! D19 D(16,2,7,19) -175.6204 calculate D2E/DX2 analytically ! ! D20 D(1,2,16,13) -32.3735 calculate D2E/DX2 analytically ! ! D21 D(1,2,16,17) -157.2438 calculate D2E/DX2 analytically ! ! D22 D(1,2,16,18) 86.9107 calculate D2E/DX2 analytically ! ! D23 D(7,2,16,13) 69.1126 calculate D2E/DX2 analytically ! ! D24 D(7,2,16,17) -55.7577 calculate D2E/DX2 analytically ! ! D25 D(7,2,16,18) -171.6032 calculate D2E/DX2 analytically ! ! D26 D(12,2,16,13) 170.4986 calculate D2E/DX2 analytically ! ! D27 D(12,2,16,17) 45.6283 calculate D2E/DX2 analytically ! ! D28 D(12,2,16,18) -70.2172 calculate D2E/DX2 analytically ! ! D29 D(9,3,4,1) 64.8165 calculate D2E/DX2 analytically ! ! D30 D(9,3,4,6) -100.7383 calculate D2E/DX2 analytically ! ! D31 D(11,3,4,1) 169.0698 calculate D2E/DX2 analytically ! ! D32 D(11,3,4,6) 3.515 calculate D2E/DX2 analytically ! ! D33 D(13,3,4,1) -34.4044 calculate D2E/DX2 analytically ! ! D34 D(13,3,4,6) 160.0408 calculate D2E/DX2 analytically ! ! D35 D(4,3,9,7) -56.2785 calculate D2E/DX2 analytically ! ! D36 D(4,3,9,10) 174.9179 calculate D2E/DX2 analytically ! ! D37 D(4,3,9,20) 54.3771 calculate D2E/DX2 analytically ! ! D38 D(11,3,9,7) -177.4723 calculate D2E/DX2 analytically ! ! D39 D(11,3,9,10) 53.7241 calculate D2E/DX2 analytically ! ! D40 D(11,3,9,20) -66.8167 calculate D2E/DX2 analytically ! ! D41 D(13,3,9,7) 64.8881 calculate D2E/DX2 analytically ! ! D42 D(13,3,9,10) -63.9155 calculate D2E/DX2 analytically ! ! D43 D(13,3,9,20) 175.5437 calculate D2E/DX2 analytically ! ! D44 D(4,3,13,14) 157.233 calculate D2E/DX2 analytically ! ! D45 D(4,3,13,15) -86.9282 calculate D2E/DX2 analytically ! ! D46 D(4,3,13,16) 32.354 calculate D2E/DX2 analytically ! ! D47 D(9,3,13,14) 55.746 calculate D2E/DX2 analytically ! ! D48 D(9,3,13,15) 171.5848 calculate D2E/DX2 analytically ! ! D49 D(9,3,13,16) -69.1329 calculate D2E/DX2 analytically ! ! D50 D(11,3,13,14) -45.6603 calculate D2E/DX2 analytically ! ! D51 D(11,3,13,15) 70.1785 calculate D2E/DX2 analytically ! ! D52 D(11,3,13,16) -170.5393 calculate D2E/DX2 analytically ! ! D53 D(2,7,8,17) -37.6183 calculate D2E/DX2 analytically ! ! D54 D(9,7,8,17) 74.0645 calculate D2E/DX2 analytically ! ! D55 D(19,7,8,17) -132.3094 calculate D2E/DX2 analytically ! ! D56 D(2,7,9,3) 0.0527 calculate D2E/DX2 analytically ! ! D57 D(2,7,9,10) 102.9465 calculate D2E/DX2 analytically ! ! D58 D(2,7,9,20) -100.8677 calculate D2E/DX2 analytically ! ! D59 D(8,7,9,3) -102.8335 calculate D2E/DX2 analytically ! ! D60 D(8,7,9,10) 0.0603 calculate D2E/DX2 analytically ! ! D61 D(8,7,9,20) 156.246 calculate D2E/DX2 analytically ! ! D62 D(19,7,9,3) 100.9223 calculate D2E/DX2 analytically ! ! D63 D(19,7,9,10) -156.1839 calculate D2E/DX2 analytically ! ! D64 D(19,7,9,20) 0.0018 calculate D2E/DX2 analytically ! ! D65 D(2,7,19,21) 105.1301 calculate D2E/DX2 analytically ! ! D66 D(2,7,19,22) -74.2599 calculate D2E/DX2 analytically ! ! D67 D(8,7,19,21) -163.0733 calculate D2E/DX2 analytically ! ! D68 D(8,7,19,22) 17.5366 calculate D2E/DX2 analytically ! ! D69 D(9,7,19,21) -5.0132 calculate D2E/DX2 analytically ! ! D70 D(9,7,19,22) 175.5967 calculate D2E/DX2 analytically ! ! D71 D(7,8,17,16) 18.8456 calculate D2E/DX2 analytically ! ! D72 D(3,9,10,14) 37.6666 calculate D2E/DX2 analytically ! ! D73 D(7,9,10,14) -74.0355 calculate D2E/DX2 analytically ! ! D74 D(20,9,10,14) 132.4032 calculate D2E/DX2 analytically ! ! D75 D(3,9,20,21) -105.167 calculate D2E/DX2 analytically ! ! D76 D(3,9,20,23) 74.1581 calculate D2E/DX2 analytically ! ! D77 D(7,9,20,21) 5.0112 calculate D2E/DX2 analytically ! ! D78 D(7,9,20,23) -175.6636 calculate D2E/DX2 analytically ! ! D79 D(10,9,20,21) 163.0113 calculate D2E/DX2 analytically ! ! D80 D(10,9,20,23) -17.6636 calculate D2E/DX2 analytically ! ! D81 D(9,10,14,13) -18.9331 calculate D2E/DX2 analytically ! ! D82 D(3,13,14,10) -35.4693 calculate D2E/DX2 analytically ! ! D83 D(15,13,14,10) -151.3611 calculate D2E/DX2 analytically ! ! D84 D(16,13,14,10) 90.2014 calculate D2E/DX2 analytically ! ! D85 D(3,13,16,2) 0.0123 calculate D2E/DX2 analytically ! ! D86 D(3,13,16,17) 124.6492 calculate D2E/DX2 analytically ! ! D87 D(3,13,16,18) -118.1346 calculate D2E/DX2 analytically ! ! D88 D(14,13,16,2) -124.633 calculate D2E/DX2 analytically ! ! D89 D(14,13,16,17) 0.0039 calculate D2E/DX2 analytically ! ! D90 D(14,13,16,18) 117.2201 calculate D2E/DX2 analytically ! ! D91 D(15,13,16,2) 118.158 calculate D2E/DX2 analytically ! ! D92 D(15,13,16,17) -117.2051 calculate D2E/DX2 analytically ! ! D93 D(15,13,16,18) 0.0111 calculate D2E/DX2 analytically ! ! D94 D(2,16,17,8) 35.5268 calculate D2E/DX2 analytically ! ! D95 D(13,16,17,8) -90.131 calculate D2E/DX2 analytically ! ! D96 D(18,16,17,8) 151.4246 calculate D2E/DX2 analytically ! ! D97 D(7,19,21,20) 8.3962 calculate D2E/DX2 analytically ! ! D98 D(22,19,21,20) -172.1466 calculate D2E/DX2 analytically ! ! D99 D(9,20,21,19) -8.3953 calculate D2E/DX2 analytically ! ! D100 D(23,20,21,19) 172.2058 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.817045 -0.697284 1.434203 2 6 0 1.253703 -1.360232 0.316880 3 6 0 1.254656 1.360218 0.314814 4 6 0 0.817728 0.698990 1.433233 5 1 0 0.272714 -1.224587 2.192675 6 1 0 0.273477 1.227736 2.190582 7 6 0 -0.345623 -0.685214 -1.085753 8 1 0 0.058645 -1.325481 -1.834686 9 6 0 -0.345478 0.684990 -1.085776 10 1 0 0.058284 1.324835 -1.835427 11 1 0 1.094476 2.419344 0.236762 12 1 0 1.092484 -2.419342 0.240073 13 6 0 2.378212 0.778967 -0.523736 14 1 0 2.341291 1.167122 -1.532696 15 1 0 3.308497 1.128282 -0.088154 16 6 0 2.377806 -0.781181 -0.522440 17 1 0 2.340752 -1.170967 -1.530753 18 1 0 3.307801 -1.130329 -0.086109 19 6 0 -1.456214 -1.146807 -0.221813 20 6 0 -1.455918 1.146905 -0.221836 21 8 0 -2.002943 0.000277 0.351870 22 8 0 -1.869631 -2.239592 0.012730 23 8 0 -1.867916 2.240225 0.013034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370613 0.000000 3 C 2.382824 2.720451 0.000000 4 C 1.396275 2.382585 1.370762 0.000000 5 H 1.072205 2.121166 3.342423 2.138677 0.000000 6 H 2.138522 3.342032 2.121030 1.072082 2.452324 7 C 2.775270 2.231787 2.950639 3.100757 3.379549 8 H 3.414006 2.461424 3.641946 3.918416 4.034308 9 C 3.100393 2.950891 2.231146 2.774644 3.844072 10 H 3.918567 3.642943 2.460913 3.413587 4.771911 11 H 3.350254 3.783777 1.074010 2.113705 4.216530 12 H 2.113598 1.074060 3.783776 3.350092 2.431485 13 C 2.906903 2.558775 1.517695 2.504243 3.978221 14 H 3.821233 3.315313 2.152058 3.367065 4.886478 15 H 3.443486 3.252527 2.105811 2.950058 4.467007 16 C 2.504289 1.517684 2.558916 2.906786 3.464083 17 H 3.367050 2.152033 3.315512 3.821198 4.259527 18 H 2.950041 2.105843 3.252533 3.443149 3.796511 19 C 2.848187 2.771171 3.731214 3.364068 2.970689 20 C 3.363013 3.730683 2.771409 2.847692 3.800264 21 O 3.100059 3.529582 3.530264 3.100602 3.172928 22 O 3.408449 3.258987 4.776092 4.227883 3.220565 23 O 4.225837 4.774947 3.258211 3.406619 4.619313 6 7 8 9 10 6 H 0.000000 7 C 3.844091 0.000000 8 H 4.771567 1.065024 0.000000 9 C 3.378195 1.370204 2.183157 0.000000 10 H 4.032925 2.182991 2.650316 1.065083 0.000000 11 H 2.431333 3.668952 4.403130 2.613534 2.562345 12 H 4.216211 2.614033 2.563197 3.669126 4.404104 13 C 3.463932 3.143082 3.395244 2.782662 2.720399 14 H 4.259381 3.293997 3.393338 2.766029 2.308385 15 H 3.796561 4.199591 4.430899 3.813567 3.695332 16 C 3.977994 2.782732 2.719698 3.143769 3.396972 17 H 4.886280 2.765970 2.307436 3.295211 3.395808 18 H 4.466645 3.813781 3.694945 4.200139 4.432528 19 C 3.801307 1.480835 2.219928 2.309902 3.317600 20 C 2.969360 2.309928 3.317812 1.480822 2.219942 21 O 3.173264 2.298558 3.284632 2.298445 3.284415 22 O 4.621506 2.438310 2.822551 3.476052 4.453951 23 O 3.217517 3.476047 4.454208 2.438023 2.822232 11 12 13 14 15 11 H 0.000000 12 H 4.838688 0.000000 13 C 2.217470 3.530677 0.000000 14 H 2.500718 4.191056 1.081678 0.000000 15 H 2.583467 4.195722 1.084981 1.738878 0.000000 16 C 3.530819 2.217442 1.560149 2.194957 2.168142 17 H 4.191378 2.500488 2.194933 2.338090 2.881695 18 H 4.195621 2.583714 2.168194 2.881846 2.258612 19 C 4.408372 2.885922 4.301463 4.636133 5.281701 20 C 2.886853 4.407474 3.863557 4.017158 4.766326 21 O 3.931811 3.930486 4.535148 4.877037 5.447698 22 O 5.526464 2.976259 5.238670 5.632575 6.177844 23 O 2.976223 5.525132 4.522499 4.610668 5.295461 16 17 18 19 20 16 C 0.000000 17 H 1.081666 0.000000 18 H 1.084979 1.738917 0.000000 19 C 3.863129 4.016324 4.765976 0.000000 20 C 4.301781 4.636863 5.281783 2.293712 0.000000 21 O 4.534981 4.876860 5.447394 1.394212 1.393962 22 O 4.522620 4.609948 5.295851 1.191681 3.419728 23 O 5.238490 5.633151 6.177257 3.420035 1.191744 21 22 23 21 O 0.000000 22 O 2.269317 0.000000 23 O 2.269451 4.479817 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.817045 -0.697284 1.434203 2 6 0 1.253703 -1.360232 0.316880 3 6 0 1.254656 1.360218 0.314814 4 6 0 0.817728 0.698990 1.433233 5 1 0 0.272714 -1.224587 2.192675 6 1 0 0.273477 1.227736 2.190582 7 6 0 -0.345623 -0.685214 -1.085753 8 1 0 0.058645 -1.325481 -1.834686 9 6 0 -0.345478 0.684990 -1.085776 10 1 0 0.058284 1.324835 -1.835427 11 1 0 1.094477 2.419344 0.236762 12 1 0 1.092483 -2.419342 0.240073 13 6 0 2.378212 0.778966 -0.523736 14 1 0 2.341291 1.167121 -1.532696 15 1 0 3.308497 1.128281 -0.088154 16 6 0 2.377806 -0.781182 -0.522440 17 1 0 2.340752 -1.170968 -1.530753 18 1 0 3.307801 -1.130330 -0.086109 19 6 0 -1.456214 -1.146807 -0.221813 20 6 0 -1.455918 1.146905 -0.221836 21 8 0 -2.002943 0.000278 0.351870 22 8 0 -1.869632 -2.239591 0.012730 23 8 0 -1.867915 2.240226 0.013034 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2366367 0.8948408 0.6724405 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.6544379475 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= 215 RedAO= T EigKep= 7.31D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. 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) = -612.678795935 A.U. after 16 cycles NFock= 16 Conv=0.35D-08 -V/T= 2.0083 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 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. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.04D-01 1.52D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 1.91D-02 4.93D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.56D-04 1.64D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 4.99D-07 1.23D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 8.99D-10 4.44D-06. 59 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 8.81D-13 1.22D-07. 8 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 9.03D-16 4.00D-09. InvSVY: IOpt=1 It= 1 EMax= 8.33D-16 Solved reduced A of dimension 397 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) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.20014 -19.14577 -19.14573 -10.32303 -10.32300 Alpha occ. eigenvalues -- -10.22631 -10.22629 -10.21997 -10.21930 -10.21326 Alpha occ. eigenvalues -- -10.21309 -10.20291 -10.20236 -1.12531 -1.06315 Alpha occ. eigenvalues -- -1.02432 -0.87755 -0.81784 -0.77426 -0.77396 Alpha occ. eigenvalues -- -0.68646 -0.64476 -0.62459 -0.61850 -0.57775 Alpha occ. eigenvalues -- -0.53884 -0.50471 -0.49856 -0.49309 -0.47310 Alpha occ. eigenvalues -- -0.46299 -0.44651 -0.44175 -0.43782 -0.42889 Alpha occ. eigenvalues -- -0.41869 -0.40369 -0.38771 -0.38453 -0.36510 Alpha occ. eigenvalues -- -0.35729 -0.34460 -0.31849 -0.29897 -0.27371 Alpha occ. eigenvalues -- -0.26677 -0.24331 Alpha virt. eigenvalues -- -0.06093 -0.04633 0.02071 0.05583 0.06115 Alpha virt. eigenvalues -- 0.10099 0.10817 0.11090 0.12743 0.14260 Alpha virt. eigenvalues -- 0.14528 0.15842 0.16913 0.17934 0.18461 Alpha virt. eigenvalues -- 0.20351 0.21538 0.22560 0.22940 0.25528 Alpha virt. eigenvalues -- 0.27805 0.28813 0.31084 0.32827 0.39865 Alpha virt. eigenvalues -- 0.40594 0.42739 0.45276 0.45844 0.46937 Alpha virt. eigenvalues -- 0.48035 0.50266 0.52589 0.53948 0.54484 Alpha virt. eigenvalues -- 0.55810 0.57489 0.57535 0.59761 0.62465 Alpha virt. eigenvalues -- 0.62709 0.64266 0.64695 0.66672 0.68616 Alpha virt. eigenvalues -- 0.70152 0.72331 0.74231 0.75654 0.77068 Alpha virt. eigenvalues -- 0.77646 0.79501 0.82726 0.82772 0.82980 Alpha virt. eigenvalues -- 0.83649 0.84133 0.85758 0.86615 0.87011 Alpha virt. eigenvalues -- 0.87350 0.88528 0.89911 0.91341 0.92899 Alpha virt. eigenvalues -- 0.94562 0.95796 0.98230 1.01227 1.03286 Alpha virt. eigenvalues -- 1.04827 1.05217 1.08247 1.08715 1.08988 Alpha virt. eigenvalues -- 1.16691 1.19172 1.19330 1.20770 1.25733 Alpha virt. eigenvalues -- 1.26655 1.31688 1.35507 1.37410 1.39634 Alpha virt. eigenvalues -- 1.40969 1.41254 1.44116 1.45394 1.50026 Alpha virt. eigenvalues -- 1.50172 1.54519 1.55750 1.62998 1.63838 Alpha virt. eigenvalues -- 1.69660 1.72683 1.73067 1.73207 1.76793 Alpha virt. eigenvalues -- 1.77714 1.78455 1.80343 1.80743 1.82748 Alpha virt. eigenvalues -- 1.83018 1.86530 1.87426 1.88522 1.91512 Alpha virt. eigenvalues -- 1.94680 1.96780 1.98754 1.99837 2.02902 Alpha virt. eigenvalues -- 2.05490 2.07381 2.08550 2.11031 2.11256 Alpha virt. eigenvalues -- 2.16899 2.17733 2.23089 2.24151 2.26405 Alpha virt. eigenvalues -- 2.28478 2.30736 2.30893 2.32959 2.38380 Alpha virt. eigenvalues -- 2.38969 2.40787 2.43357 2.44417 2.49142 Alpha virt. eigenvalues -- 2.53791 2.59463 2.60510 2.64412 2.65624 Alpha virt. eigenvalues -- 2.67081 2.68254 2.68766 2.71291 2.71689 Alpha virt. eigenvalues -- 2.74807 2.83327 2.86108 2.91366 2.95372 Alpha virt. eigenvalues -- 3.00606 3.05998 3.12787 3.16012 3.24912 Alpha virt. eigenvalues -- 4.08161 4.12824 4.12838 4.18886 4.30741 Alpha virt. eigenvalues -- 4.39474 4.43067 4.43873 4.55002 4.57058 Alpha virt. eigenvalues -- 4.58303 4.76286 4.95203 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.893640 0.554946 -0.041903 0.512633 0.375396 -0.047164 2 C 0.554946 4.993777 -0.022918 -0.041883 -0.050189 0.006154 3 C -0.041903 -0.022918 4.993748 0.554902 0.006150 -0.050193 4 C 0.512633 -0.041883 0.554902 4.893773 -0.047161 0.375392 5 H 0.375396 -0.050189 0.006150 -0.047161 0.558474 -0.006767 6 H -0.047164 0.006154 -0.050193 0.375392 -0.006767 0.558442 7 C -0.004867 0.100030 -0.021739 -0.035221 0.000661 -0.000045 8 H 0.000438 -0.009783 0.000904 0.000775 -0.000099 0.000009 9 C -0.035172 -0.021734 0.100167 -0.004904 -0.000044 0.000653 10 H 0.000776 0.000906 -0.009794 0.000436 0.000009 -0.000099 11 H 0.007293 0.000234 0.365954 -0.039546 -0.000136 -0.007291 12 H -0.039562 0.365944 0.000234 0.007297 -0.007293 -0.000137 13 C -0.030201 -0.030925 0.372952 -0.029747 -0.000089 0.005464 14 H 0.000860 0.001365 -0.033878 0.003517 0.000014 -0.000161 15 H 0.001855 0.001435 -0.034764 -0.005934 0.000000 -0.000120 16 C -0.029757 0.372997 -0.030926 -0.030188 0.005462 -0.000087 17 H 0.003518 -0.033869 0.001367 0.000859 -0.000161 0.000014 18 H -0.005933 -0.034779 0.001435 0.001854 -0.000119 0.000000 19 C -0.003507 -0.007107 0.000460 -0.001482 0.002215 -0.000083 20 C -0.001494 0.000463 -0.007176 -0.003491 -0.000084 0.002226 21 O 0.004758 -0.003224 -0.003208 0.004731 -0.000613 -0.000617 22 O -0.003769 -0.003786 0.000038 0.000200 0.000659 0.000002 23 O 0.000200 0.000039 -0.003778 -0.003784 0.000002 0.000672 7 8 9 10 11 12 1 C -0.004867 0.000438 -0.035172 0.000776 0.007293 -0.039562 2 C 0.100030 -0.009783 -0.021734 0.000906 0.000234 0.365944 3 C -0.021739 0.000904 0.100167 -0.009794 0.365954 0.000234 4 C -0.035221 0.000775 -0.004904 0.000436 -0.039546 0.007297 5 H 0.000661 -0.000099 -0.000044 0.000009 -0.000136 -0.007293 6 H -0.000045 0.000009 0.000653 -0.000099 -0.007291 -0.000137 7 C 5.409542 0.358418 0.372386 -0.032115 0.001779 -0.015527 8 H 0.358418 0.529942 -0.032113 -0.002850 -0.000051 -0.000371 9 C 0.372386 -0.032113 5.409916 0.358416 -0.015519 0.001774 10 H -0.032115 -0.002850 0.358416 0.529886 -0.000377 -0.000051 11 H 0.001779 -0.000051 -0.015519 -0.000377 0.559048 -0.000004 12 H -0.015527 -0.000371 0.001774 -0.000051 -0.000004 0.559093 13 C -0.011852 -0.000520 -0.013903 -0.003529 -0.046233 0.004788 14 H 0.001261 -0.000222 -0.005455 0.004589 -0.001210 -0.000151 15 H 0.000251 0.000010 0.002312 0.000102 -0.000660 -0.000103 16 C -0.013851 -0.003516 -0.011842 -0.000518 0.004785 -0.046241 17 H -0.005460 0.004591 0.001259 -0.000222 -0.000150 -0.001215 18 H 0.002311 0.000102 0.000251 0.000010 -0.000103 -0.000659 19 C 0.324764 -0.027198 -0.028774 0.004032 -0.000023 -0.000304 20 C -0.028781 0.004032 0.324668 -0.027170 -0.000310 -0.000022 21 O -0.103831 0.002925 -0.103885 0.002923 0.000124 0.000124 22 O -0.075302 0.000377 0.003767 -0.000037 0.000000 0.003974 23 O 0.003773 -0.000037 -0.075368 0.000377 0.003974 0.000000 13 14 15 16 17 18 1 C -0.030201 0.000860 0.001855 -0.029757 0.003518 -0.005933 2 C -0.030925 0.001365 0.001435 0.372997 -0.033869 -0.034779 3 C 0.372952 -0.033878 -0.034764 -0.030926 0.001367 0.001435 4 C -0.029747 0.003517 -0.005934 -0.030188 0.000859 0.001854 5 H -0.000089 0.000014 0.000000 0.005462 -0.000161 -0.000119 6 H 0.005464 -0.000161 -0.000120 -0.000087 0.000014 0.000000 7 C -0.011852 0.001261 0.000251 -0.013851 -0.005460 0.002311 8 H -0.000520 -0.000222 0.000010 -0.003516 0.004591 0.000102 9 C -0.013903 -0.005455 0.002312 -0.011842 0.001259 0.000251 10 H -0.003529 0.004589 0.000102 -0.000518 -0.000222 0.000010 11 H -0.046233 -0.001210 -0.000660 0.004785 -0.000150 -0.000103 12 H 0.004788 -0.000151 -0.000103 -0.046241 -0.001215 -0.000659 13 C 5.059801 0.366283 0.375641 0.330863 -0.029777 -0.031883 14 H 0.366283 0.583689 -0.037347 -0.029775 -0.009461 0.004319 15 H 0.375641 -0.037347 0.567605 -0.031880 0.004318 -0.011493 16 C 0.330863 -0.029775 -0.031880 5.059696 0.366299 0.375656 17 H -0.029777 -0.009461 0.004318 0.366299 0.583657 -0.037345 18 H -0.031883 0.004319 -0.011493 0.375656 -0.037345 0.567600 19 C 0.000175 -0.000026 0.000003 0.000696 0.000330 -0.000033 20 C 0.000705 0.000331 -0.000033 0.000175 -0.000026 0.000003 21 O -0.000004 0.000001 0.000000 -0.000004 0.000001 0.000000 22 O -0.000001 0.000000 0.000000 0.000138 0.000006 -0.000002 23 O 0.000138 0.000006 -0.000002 -0.000001 0.000000 0.000000 19 20 21 22 23 1 C -0.003507 -0.001494 0.004758 -0.003769 0.000200 2 C -0.007107 0.000463 -0.003224 -0.003786 0.000039 3 C 0.000460 -0.007176 -0.003208 0.000038 -0.003778 4 C -0.001482 -0.003491 0.004731 0.000200 -0.003784 5 H 0.002215 -0.000084 -0.000613 0.000659 0.000002 6 H -0.000083 0.002226 -0.000617 0.000002 0.000672 7 C 0.324764 -0.028781 -0.103831 -0.075302 0.003773 8 H -0.027198 0.004032 0.002925 0.000377 -0.000037 9 C -0.028774 0.324668 -0.103885 0.003767 -0.075368 10 H 0.004032 -0.027170 0.002923 -0.000037 0.000377 11 H -0.000023 -0.000310 0.000124 0.000000 0.003974 12 H -0.000304 -0.000022 0.000124 0.003974 0.000000 13 C 0.000175 0.000705 -0.000004 -0.000001 0.000138 14 H -0.000026 0.000331 0.000001 0.000000 0.000006 15 H 0.000003 -0.000033 0.000000 0.000000 -0.000002 16 C 0.000696 0.000175 -0.000004 0.000138 -0.000001 17 H 0.000330 -0.000026 0.000001 0.000006 0.000000 18 H -0.000033 0.000003 0.000000 -0.000002 0.000000 19 C 4.298677 -0.025427 0.213864 0.617769 0.000223 20 C -0.025427 4.298617 0.214028 0.000220 0.617593 21 O 0.213864 0.214028 8.374872 -0.065036 -0.064973 22 O 0.617769 0.000220 -0.065036 7.975845 -0.000026 23 O 0.000223 0.617593 -0.064973 -0.000026 7.976137 Mulliken charges: 1 1 C -0.112984 2 C -0.138094 3 C -0.138033 4 C -0.113029 5 H 0.163715 6 H 0.163737 7 C -0.226587 8 H 0.174237 9 C -0.226858 10 H 0.174299 11 H 0.168423 12 H 0.168411 13 C -0.288146 14 H 0.151452 15 H 0.168803 16 C -0.288180 17 H 0.151471 18 H 0.168808 19 C 0.630755 20 C 0.630953 21 O -0.472954 22 O -0.455035 23 O -0.455163 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.050731 2 C 0.030317 3 C 0.030390 4 C 0.050708 7 C -0.052350 9 C -0.052559 13 C 0.032109 16 C 0.032099 19 C 0.630755 20 C 0.630953 21 O -0.472954 22 O -0.455035 23 O -0.455163 APT charges: 1 1 C -0.457700 2 C -0.499279 3 C -0.499336 4 C -0.457255 5 H 0.488042 6 H 0.487834 7 C -0.550705 8 H 0.515111 9 C -0.551114 10 H 0.515287 11 H 0.496212 12 H 0.496003 13 C -0.975151 14 H 0.425883 15 H 0.617207 16 C -0.974942 17 H 0.425894 18 H 0.617203 19 C -0.381607 20 C -0.380679 21 O -0.190516 22 O 0.417279 23 O 0.416330 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.030342 2 C -0.003276 3 C -0.003124 4 C 0.030579 7 C -0.035595 9 C -0.035826 13 C 0.067939 16 C 0.068154 19 C -0.381607 20 C -0.380679 21 O -0.190516 22 O 0.417279 23 O 0.416330 Electronic spatial extent (au): = 1856.3143 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.6732 Y= -0.0018 Z= -1.5362 Tot= 5.8775 Quadrupole moment (field-independent basis, Debye-Ang): XX= -80.3256 YY= -81.9334 ZZ= -69.4164 XY= -0.0030 XZ= 0.4793 YZ= -0.0033 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.1005 YY= -4.7083 ZZ= 7.8088 XY= -0.0030 XZ= 0.4793 YZ= -0.0033 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 11.0062 YYY= -0.0154 ZZZ= 1.0037 XYY= 26.2390 XXY= 0.0152 XXZ= -8.5242 XZZ= -7.8530 YZZ= 0.0008 YYZ= -1.1200 XYZ= 0.0023 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1196.1795 YYYY= -841.7270 ZZZZ= -365.5770 XXXY= -0.0554 XXXZ= 6.2645 YYYX= 0.0216 YYYZ= -0.0077 ZZZX= -16.0797 ZZZY= -0.0052 XXYY= -377.2149 XXZZ= -268.0767 YYZZ= -181.5466 XXYZ= -0.0134 YYXZ= -1.4732 ZZXY= -0.0015 N-N= 8.246544379475D+02 E-N=-3.077038643263D+03 KE= 6.076200400520D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 172.662 0.062 224.646 13.033 0.015 165.990 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 0.002776764 0.005383556 0.009949850 2 6 0.008645264 0.001092376 -0.013689682 3 6 0.008620071 -0.001290471 -0.013601410 4 6 0.002770474 -0.005323708 0.009826310 5 1 -0.005293742 -0.005036044 0.007433033 6 1 -0.005312773 0.005096501 0.007512393 7 6 -0.005273223 -0.014088307 0.006037279 8 1 0.003419911 -0.007253064 -0.009331406 9 6 -0.005202929 0.014065689 0.005894603 10 1 0.003414081 0.007240390 -0.009294830 11 1 -0.000825629 0.009639129 -0.000555014 12 1 -0.000821263 -0.009611049 -0.000538743 13 6 -0.006431029 -0.007026429 0.006900514 14 1 0.000487299 0.003742362 -0.007785549 15 1 0.007320328 0.003552746 0.002175148 16 6 -0.006469912 0.007079356 0.006903482 17 1 0.000493828 -0.003760797 -0.007780127 18 1 0.007317591 -0.003552351 0.002184013 19 6 0.006993845 0.017195719 -0.009781363 20 6 0.007069684 -0.017062613 -0.009715210 21 8 -0.010328899 0.000002823 0.009457088 22 8 -0.006659101 -0.015292680 0.003904753 23 8 -0.006710642 0.015206868 0.003894866 ------------------------------------------------------------------- Cartesian Forces: Max 0.017195719 RMS 0.007847994 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017316792 RMS 0.004047566 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 --- -0.01882 0.00102 0.00230 0.00633 0.00664 Eigenvalues --- 0.01016 0.01159 0.01316 0.01529 0.01550 Eigenvalues --- 0.01749 0.01778 0.01865 0.02027 0.02606 Eigenvalues --- 0.02817 0.02926 0.03322 0.03561 0.03977 Eigenvalues --- 0.04087 0.04248 0.04479 0.04528 0.04755 Eigenvalues --- 0.04922 0.05617 0.05856 0.07077 0.07158 Eigenvalues --- 0.07696 0.09381 0.10890 0.11791 0.12181 Eigenvalues --- 0.12973 0.13547 0.15082 0.17872 0.21491 Eigenvalues --- 0.21769 0.23586 0.24601 0.26181 0.27739 Eigenvalues --- 0.29664 0.32645 0.32721 0.34562 0.35441 Eigenvalues --- 0.35562 0.35959 0.38581 0.38786 0.38800 Eigenvalues --- 0.39066 0.39178 0.39287 0.45142 0.46485 Eigenvalues --- 0.46878 0.97003 0.97954 Eigenvectors required to have negative eigenvalues: R8 R4 D63 D33 D3 1 0.50354 0.50300 -0.15400 0.15391 -0.15378 D61 D46 D20 D34 D6 1 0.15376 -0.14507 0.14502 0.13714 -0.13709 RFO step: Lambda0=4.652386858D-06 Lambda=-8.24437570D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03206341 RMS(Int)= 0.00026905 Iteration 2 RMS(Cart)= 0.00031939 RMS(Int)= 0.00007440 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00007440 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59008 0.01732 0.00000 0.03596 0.03599 2.62607 R2 2.63858 0.00449 0.00000 0.01265 0.01270 2.65128 R3 2.02617 0.01043 0.00000 0.02570 0.02570 2.05188 R4 4.21747 0.00838 0.00000 0.05703 0.05699 4.27446 R5 2.02968 0.00964 0.00000 0.02397 0.02397 2.05365 R6 2.86801 0.00131 0.00000 -0.00460 -0.00465 2.86335 R7 2.59037 0.01724 0.00000 0.03577 0.03580 2.62617 R8 4.21626 0.00838 0.00000 0.05700 0.05697 4.27322 R9 2.02958 0.00967 0.00000 0.02405 0.02405 2.05364 R10 2.86803 0.00133 0.00000 -0.00459 -0.00464 2.86339 R11 2.02594 0.01052 0.00000 0.02591 0.02591 2.05185 R12 2.01260 0.01144 0.00000 0.02919 0.02924 2.04184 R13 2.58931 0.01551 0.00000 0.03993 0.04001 2.62932 R14 2.79837 0.00126 0.00000 -0.00276 -0.00274 2.79563 R15 4.36042 -0.00029 0.00000 0.04010 0.04014 4.40056 R16 2.01272 0.01141 0.00000 0.02910 0.02915 2.04186 R17 2.79835 0.00132 0.00000 -0.00260 -0.00258 2.79577 R18 4.36222 -0.00028 0.00000 0.03959 0.03962 4.40184 R19 2.04408 0.00876 0.00000 0.02389 0.02387 2.06795 R20 2.05032 0.00830 0.00000 0.02302 0.02302 2.07334 R21 2.94825 0.00442 0.00000 -0.00231 -0.00240 2.94586 R22 2.04405 0.00877 0.00000 0.02391 0.02389 2.06794 R23 2.05031 0.00830 0.00000 0.02303 0.02303 2.07334 R24 2.63468 0.00678 0.00000 0.01089 0.01084 2.64552 R25 2.25195 0.01710 0.00000 0.01814 0.01814 2.27009 R26 2.63421 0.00680 0.00000 0.01119 0.01114 2.64535 R27 2.25207 0.01704 0.00000 0.01803 0.01803 2.27010 A1 2.07483 -0.00157 0.00000 -0.00618 -0.00618 2.06866 A2 2.09501 0.00088 0.00000 0.00113 0.00113 2.09613 A3 2.08579 0.00062 0.00000 0.00425 0.00424 2.09004 A4 1.70898 0.00290 0.00000 0.01770 0.01776 1.72674 A5 2.07994 -0.00073 0.00000 -0.00280 -0.00290 2.07704 A6 2.09700 -0.00095 0.00000 -0.00730 -0.00742 2.08957 A7 1.71706 -0.00051 0.00000 0.00049 0.00050 1.71755 A8 1.63866 -0.00063 0.00000 0.00373 0.00373 1.64239 A9 2.03516 0.00096 0.00000 0.00122 0.00114 2.03630 A10 1.70883 0.00291 0.00000 0.01783 0.01789 1.72672 A11 2.07996 -0.00075 0.00000 -0.00287 -0.00296 2.07700 A12 2.09674 -0.00092 0.00000 -0.00710 -0.00722 2.08952 A13 1.71718 -0.00052 0.00000 0.00037 0.00039 1.71757 A14 1.63904 -0.00064 0.00000 0.00369 0.00370 1.64274 A15 2.03525 0.00095 0.00000 0.00108 0.00101 2.03626 A16 2.07499 -0.00159 0.00000 -0.00635 -0.00635 2.06864 A17 2.08571 0.00062 0.00000 0.00431 0.00431 2.09002 A18 2.09473 0.00090 0.00000 0.00135 0.00135 2.09608 A19 1.55890 -0.00027 0.00000 0.00191 0.00193 1.56083 A20 1.87800 -0.00082 0.00000 -0.00687 -0.00682 1.87118 A21 1.64737 0.00342 0.00000 0.04282 0.04289 1.69026 A22 2.21570 -0.00049 0.00000 -0.00129 -0.00141 2.21430 A23 2.10313 0.00174 0.00000 -0.00274 -0.00322 2.09991 A24 1.88788 -0.00196 0.00000 -0.01015 -0.01025 1.87764 A25 1.81578 -0.00094 0.00000 -0.00814 -0.00805 1.80773 A26 1.87832 -0.00082 0.00000 -0.00695 -0.00690 1.87142 A27 1.55895 -0.00026 0.00000 0.00190 0.00192 1.56086 A28 1.64803 0.00341 0.00000 0.04263 0.04270 1.69074 A29 2.21530 -0.00048 0.00000 -0.00103 -0.00114 2.21415 A30 1.88793 -0.00197 0.00000 -0.01028 -0.01037 1.87755 A31 2.10310 0.00174 0.00000 -0.00281 -0.00328 2.09981 A32 1.81478 -0.00093 0.00000 -0.00798 -0.00789 1.80689 A33 1.93122 -0.00088 0.00000 -0.00399 -0.00398 1.92724 A34 1.86464 -0.00023 0.00000 0.00327 0.00320 1.86784 A35 1.96311 0.00161 0.00000 0.00461 0.00457 1.96769 A36 1.86315 -0.00084 0.00000 -0.01431 -0.01428 1.84887 A37 1.93865 0.00029 0.00000 0.00218 0.00214 1.94079 A38 1.89847 -0.00010 0.00000 0.00749 0.00750 1.90597 A39 1.75240 0.00191 0.00000 0.00918 0.00914 1.76153 A40 1.96296 0.00162 0.00000 0.00472 0.00469 1.96765 A41 1.93121 -0.00088 0.00000 -0.00400 -0.00399 1.92722 A42 1.86470 -0.00022 0.00000 0.00323 0.00316 1.86786 A43 1.93863 0.00029 0.00000 0.00221 0.00216 1.94079 A44 1.89855 -0.00010 0.00000 0.00743 0.00744 1.90599 A45 1.86323 -0.00084 0.00000 -0.01436 -0.01433 1.84890 A46 1.75259 0.00191 0.00000 0.00909 0.00905 1.76164 A47 1.85219 0.00373 0.00000 0.02065 0.02070 1.87289 A48 2.29275 -0.00077 0.00000 -0.00872 -0.00874 2.28400 A49 2.13820 -0.00296 0.00000 -0.01193 -0.01195 2.12625 A50 1.85230 0.00371 0.00000 0.02058 0.02063 1.87293 A51 2.29214 -0.00067 0.00000 -0.00823 -0.00825 2.28389 A52 2.13869 -0.00303 0.00000 -0.01235 -0.01237 2.12632 A53 1.93214 -0.00355 0.00000 -0.02285 -0.02282 1.90932 D1 -1.13124 0.00032 0.00000 0.00110 0.00114 -1.13010 D2 -2.95074 -0.00064 0.00000 -0.00950 -0.00948 -2.96022 D3 0.60019 0.00111 0.00000 0.01460 0.01453 0.61472 D4 1.75918 0.00007 0.00000 -0.00189 -0.00184 1.75734 D5 -0.06032 -0.00088 0.00000 -0.01249 -0.01246 -0.07278 D6 -2.79257 0.00087 0.00000 0.01161 0.01154 -2.78103 D7 0.00035 -0.00001 0.00000 -0.00014 -0.00014 0.00021 D8 2.89115 -0.00019 0.00000 -0.00298 -0.00298 2.88816 D9 -2.89142 0.00020 0.00000 0.00328 0.00329 -2.88814 D10 -0.00062 0.00001 0.00000 0.00044 0.00044 -0.00018 D11 -3.05404 -0.00014 0.00000 -0.00098 -0.00109 -3.05512 D12 0.98076 0.00069 0.00000 0.00130 0.00129 0.98205 D13 -0.95019 0.00169 0.00000 -0.00223 -0.00218 -0.95237 D14 -0.93883 -0.00028 0.00000 0.00076 0.00068 -0.93815 D15 3.09597 0.00055 0.00000 0.00304 0.00306 3.09903 D16 1.16502 0.00155 0.00000 -0.00049 -0.00041 1.16461 D17 1.11418 0.00049 0.00000 0.00283 0.00269 1.11687 D18 -1.13421 0.00132 0.00000 0.00511 0.00507 -1.12914 D19 -3.06515 0.00232 0.00000 0.00158 0.00160 -3.06356 D20 -0.56502 -0.00200 0.00000 -0.01682 -0.01684 -0.58187 D21 -2.74442 -0.00292 0.00000 -0.02019 -0.02013 -2.76455 D22 1.51688 -0.00133 0.00000 -0.00288 -0.00286 1.51402 D23 1.20624 0.00083 0.00000 0.00481 0.00475 1.21100 D24 -0.97316 -0.00009 0.00000 0.00145 0.00147 -0.97169 D25 -2.99504 0.00150 0.00000 0.01875 0.01874 -2.97630 D26 2.97576 0.00008 0.00000 0.00752 0.00748 2.98324 D27 0.79636 -0.00084 0.00000 0.00416 0.00419 0.80056 D28 -1.22552 0.00075 0.00000 0.02146 0.02147 -1.20405 D29 1.13126 -0.00031 0.00000 -0.00093 -0.00097 1.13029 D30 -1.75822 -0.00008 0.00000 0.00150 0.00146 -1.75675 D31 2.95082 0.00064 0.00000 0.00959 0.00958 2.96040 D32 0.06135 0.00087 0.00000 0.01203 0.01201 0.07336 D33 -0.60047 -0.00111 0.00000 -0.01451 -0.01444 -0.61491 D34 2.79324 -0.00089 0.00000 -0.01207 -0.01201 2.78123 D35 -0.98225 -0.00070 0.00000 -0.00105 -0.00105 -0.98329 D36 3.05289 0.00011 0.00000 0.00097 0.00107 3.05396 D37 0.94906 -0.00172 0.00000 0.00227 0.00221 0.95127 D38 -3.09748 -0.00054 0.00000 -0.00273 -0.00275 -3.10023 D39 0.93766 0.00028 0.00000 -0.00071 -0.00064 0.93703 D40 -1.16617 -0.00155 0.00000 0.00059 0.00051 -1.16566 D41 1.13251 -0.00130 0.00000 -0.00464 -0.00460 1.12791 D42 -1.11554 -0.00048 0.00000 -0.00262 -0.00248 -1.11802 D43 3.06382 -0.00231 0.00000 -0.00132 -0.00134 3.06248 D44 2.74423 0.00293 0.00000 0.02020 0.02014 2.76438 D45 -1.51718 0.00134 0.00000 0.00298 0.00295 -1.51423 D46 0.56468 0.00202 0.00000 0.01695 0.01697 0.58166 D47 0.97295 0.00008 0.00000 -0.00160 -0.00162 0.97134 D48 2.99472 -0.00151 0.00000 -0.01882 -0.01881 2.97591 D49 -1.20660 -0.00083 0.00000 -0.00485 -0.00479 -1.21138 D50 -0.79692 0.00084 0.00000 -0.00414 -0.00418 -0.80110 D51 1.22485 -0.00074 0.00000 -0.02136 -0.02137 1.20348 D52 -2.97647 -0.00007 0.00000 -0.00740 -0.00735 -2.98382 D53 -0.65656 -0.00001 0.00000 0.00853 0.00852 -0.64805 D54 1.29267 -0.00142 0.00000 0.00088 0.00092 1.29359 D55 -2.30924 -0.00389 0.00000 -0.04222 -0.04224 -2.35147 D56 0.00092 -0.00001 0.00000 -0.00024 -0.00024 0.00068 D57 1.79676 -0.00129 0.00000 -0.00406 -0.00402 1.79273 D58 -1.76047 -0.00275 0.00000 -0.04131 -0.04131 -1.80178 D59 -1.79478 0.00128 0.00000 0.00363 0.00360 -1.79118 D60 0.00105 0.00000 0.00000 -0.00019 -0.00018 0.00087 D61 2.72701 -0.00145 0.00000 -0.03744 -0.03747 2.68954 D62 1.76143 0.00274 0.00000 0.04113 0.04113 1.80256 D63 -2.72592 0.00146 0.00000 0.03731 0.03734 -2.68858 D64 0.00003 0.00000 0.00000 0.00006 0.00006 0.00009 D65 1.83487 -0.00028 0.00000 -0.00137 -0.00146 1.83341 D66 -1.29608 -0.00054 0.00000 -0.00135 -0.00140 -1.29748 D67 -2.84617 0.00160 0.00000 0.02593 0.02578 -2.82039 D68 0.30607 0.00134 0.00000 0.02594 0.02584 0.33191 D69 -0.08750 -0.00030 0.00000 -0.00813 -0.00815 -0.09565 D70 3.06474 -0.00056 0.00000 -0.00811 -0.00809 3.05665 D71 0.32892 -0.00008 0.00000 -0.00310 -0.00318 0.32574 D72 0.65741 0.00002 0.00000 -0.00857 -0.00856 0.64885 D73 -1.29216 0.00141 0.00000 -0.00088 -0.00093 -1.29309 D74 2.31087 0.00388 0.00000 0.04194 0.04196 2.35283 D75 -1.83551 0.00028 0.00000 0.00144 0.00154 -1.83398 D76 1.29430 0.00057 0.00000 0.00222 0.00226 1.29656 D77 0.08746 0.00029 0.00000 0.00802 0.00804 0.09550 D78 -3.06591 0.00058 0.00000 0.00880 0.00877 -3.05714 D79 2.84508 -0.00160 0.00000 -0.02573 -0.02557 2.81951 D80 -0.30829 -0.00131 0.00000 -0.02495 -0.02484 -0.33313 D81 -0.33044 0.00008 0.00000 0.00315 0.00322 -0.32723 D82 -0.61906 -0.00047 0.00000 -0.00329 -0.00328 -0.62234 D83 -2.64175 0.00073 0.00000 0.00297 0.00291 -2.63884 D84 1.57431 0.00120 0.00000 0.00135 0.00129 1.57560 D85 0.00022 0.00000 0.00000 -0.00004 -0.00004 0.00017 D86 2.17554 0.00029 0.00000 -0.00006 -0.00009 2.17545 D87 -2.06184 -0.00064 0.00000 -0.01176 -0.01179 -2.07363 D88 -2.17526 -0.00028 0.00000 0.00007 0.00010 -2.17515 D89 0.00007 0.00000 0.00000 0.00006 0.00006 0.00012 D90 2.04588 -0.00092 0.00000 -0.01164 -0.01165 2.03423 D91 2.06225 0.00064 0.00000 0.01169 0.01172 2.07397 D92 -2.04561 0.00092 0.00000 0.01167 0.01168 -2.03394 D93 0.00019 0.00000 0.00000 -0.00003 -0.00003 0.00017 D94 0.62006 0.00047 0.00000 0.00334 0.00332 0.62339 D95 -1.57308 -0.00120 0.00000 -0.00146 -0.00141 -1.57449 D96 2.64286 -0.00073 0.00000 -0.00300 -0.00294 2.63992 D97 0.14654 0.00021 0.00000 0.01166 0.01157 0.15811 D98 -3.00453 0.00045 0.00000 0.01165 0.01151 -2.99301 D99 -0.14653 -0.00021 0.00000 -0.01162 -0.01153 -0.15806 D100 3.00556 -0.00048 0.00000 -0.01232 -0.01218 2.99338 Item Value Threshold Converged? Maximum Force 0.017317 0.000450 NO RMS Force 0.004048 0.000300 NO Maximum Displacement 0.134505 0.001800 NO RMS Displacement 0.032131 0.001200 NO Predicted change in Energy=-4.314613D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.857151 -0.700642 1.472631 2 6 0 1.274467 -1.365219 0.325751 3 6 0 1.275370 1.365038 0.323764 4 6 0 0.857730 0.702354 1.471681 5 1 0 0.322850 -1.238694 2.249805 6 1 0 0.323730 1.241876 2.248025 7 6 0 -0.363135 -0.695806 -1.083699 8 1 0 0.043182 -1.344279 -1.846495 9 6 0 -0.362861 0.695569 -1.083878 10 1 0 0.043097 1.343571 -1.847285 11 1 0 1.120504 2.438082 0.248975 12 1 0 1.118587 -2.438212 0.252282 13 6 0 2.389596 0.778339 -0.518991 14 1 0 2.345616 1.173247 -1.538614 15 1 0 3.335735 1.139313 -0.096756 16 6 0 2.389167 -0.780541 -0.517749 17 1 0 2.345097 -1.177054 -1.536740 18 1 0 3.335036 -1.141374 -0.094782 19 6 0 -1.503498 -1.142320 -0.253775 20 6 0 -1.503058 1.142651 -0.253903 21 8 0 -2.074120 0.000362 0.319395 22 8 0 -1.933790 -2.242535 -0.035959 23 8 0 -1.932607 2.243148 -0.036005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389658 0.000000 3 C 2.400383 2.730258 0.000000 4 C 1.402997 2.400351 1.389707 0.000000 5 H 1.085807 2.150248 3.375848 2.158528 0.000000 6 H 2.158507 3.375794 2.150249 1.085795 2.480571 7 C 2.832657 2.261947 2.985419 3.158374 3.446382 8 H 3.477558 2.497029 3.683573 3.982774 4.107193 9 C 3.158097 2.985757 2.261293 2.832096 3.914718 10 H 3.982880 3.684549 2.496479 3.477113 4.851030 11 H 3.379094 3.807190 1.086738 2.139348 4.261250 12 H 2.139333 1.086743 3.807151 3.379073 2.462141 13 C 2.915875 2.559676 1.515239 2.512998 4.000761 14 H 3.846373 3.326714 2.156539 3.390784 4.925562 15 H 3.462916 3.271088 2.114921 2.965036 4.498749 16 C 2.512980 1.515221 2.559725 2.915837 3.484095 17 H 3.390762 2.156508 3.326863 3.846431 4.293158 18 H 2.964952 2.114923 3.271010 3.462685 3.818353 19 C 2.957739 2.846511 3.787150 3.457660 3.100443 20 C 3.456767 3.786827 2.846545 2.957164 3.908107 21 O 3.227028 3.616337 3.616828 3.227429 3.317711 22 O 3.527411 3.345659 4.841766 4.328734 3.365240 23 O 4.327197 4.841127 3.345389 3.526066 4.736585 6 7 8 9 10 6 H 0.000000 7 C 3.914943 0.000000 8 H 4.850980 1.080495 0.000000 9 C 3.445496 1.391375 2.215274 0.000000 10 H 4.106174 2.215208 2.687850 1.080508 0.000000 11 H 2.462104 3.714627 4.456218 2.648249 2.598666 12 H 4.261201 2.648835 2.599626 3.714916 4.457212 13 C 3.484113 3.173251 3.431244 2.811044 2.754978 14 H 4.293177 3.322294 3.425483 2.787618 2.329352 15 H 3.818467 4.245393 4.480036 3.853691 3.734640 16 C 4.000713 2.811164 2.754454 3.173809 3.432719 17 H 4.925606 2.787717 2.328675 3.323378 3.427709 18 H 4.498510 3.853954 3.734431 4.245835 4.481415 19 C 3.909240 1.479384 2.229297 2.316886 3.333300 20 C 3.099459 2.316875 3.333471 1.479456 2.229312 21 O 3.318231 2.319654 3.313926 2.319675 3.313807 22 O 4.738576 2.440715 2.827247 3.492622 4.477627 23 O 3.363094 3.492614 4.477862 2.440725 2.827257 11 12 13 14 15 11 H 0.000000 12 H 4.876295 0.000000 13 C 2.226008 3.543518 0.000000 14 H 2.509219 4.213733 1.094312 0.000000 15 H 2.591058 4.223299 1.097162 1.749412 0.000000 16 C 3.543572 2.226026 1.558880 2.204847 2.181528 17 H 4.213978 2.509073 2.204847 2.350302 2.901805 18 H 4.223130 2.591310 2.181538 2.901909 2.280688 19 C 4.467373 2.968293 4.349189 4.672082 5.352446 20 C 2.968856 4.466747 3.918641 4.057550 4.841345 21 O 4.019086 4.018025 4.607916 4.935780 5.544089 22 O 5.596256 3.072195 5.296288 5.677928 6.261669 23 O 3.072572 5.595358 4.589158 4.658939 5.383082 16 17 18 19 20 16 C 0.000000 17 H 1.094307 0.000000 18 H 1.097165 1.749427 0.000000 19 C 3.918342 4.056956 4.841146 0.000000 20 C 4.349448 4.672794 5.352499 2.284971 0.000000 21 O 4.607770 4.935689 5.543832 1.399948 1.399859 22 O 4.588846 4.657947 5.382987 1.201278 3.419432 23 O 5.296461 5.678797 6.261510 3.419496 1.201285 21 22 23 21 O 0.000000 22 O 2.275205 0.000000 23 O 2.275175 4.485684 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.905466 -0.700623 1.459313 2 6 0 1.296137 -1.365070 0.303010 3 6 0 1.296620 1.365187 0.301182 4 6 0 0.905831 0.702374 1.458442 5 1 0 0.389425 -1.238797 2.248646 6 1 0 0.389924 1.241773 2.247009 7 6 0 -0.373835 -0.695796 -1.067999 8 1 0 0.014753 -1.344165 -1.840065 9 6 0 -0.373756 0.695580 -1.068093 10 1 0 0.014282 1.343685 -1.840676 11 1 0 1.139912 2.438214 0.230080 12 1 0 1.138740 -2.438080 0.233110 13 6 0 2.391061 0.778695 -0.567250 14 1 0 2.323370 1.173661 -1.585551 15 1 0 3.346698 1.139774 -0.167069 16 6 0 2.390875 -0.780185 -0.566100 17 1 0 2.323216 -1.176640 -1.583820 18 1 0 3.346357 -1.140914 -0.165229 19 6 0 -1.494564 -1.142519 -0.211855 20 6 0 -1.494440 1.142452 -0.211844 21 8 0 -2.051882 0.000048 0.374482 22 8 0 -1.919533 -2.242808 0.015819 23 8 0 -1.918965 2.242876 0.016040 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2240151 0.8587885 0.6531079 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 815.4761243522 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= 215 RedAO= T EigKep= 8.03D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Thursday\SDATS_endo_hessian_DFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999965 -0.000020 -0.008387 -0.000074 Ang= -0.96 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. 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) = -612.683284939 A.U. after 13 cycles NFock= 13 Conv=0.35D-08 -V/T= 2.0091 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 0.000495951 0.000571136 0.000924825 2 6 0.000660492 0.000076530 -0.000948196 3 6 0.000655912 -0.000099243 -0.000932159 4 6 0.000486008 -0.000566349 0.000901690 5 1 -0.000274661 -0.000273936 0.000401614 6 1 -0.000268176 0.000279586 0.000413086 7 6 -0.000366617 -0.001495567 0.000857582 8 1 -0.000353438 -0.000351349 -0.000836351 9 6 -0.000370260 0.001493061 0.000827647 10 1 -0.000342192 0.000352191 -0.000826557 11 1 0.000146085 0.000542406 0.000102909 12 1 0.000149891 -0.000540084 0.000104611 13 6 -0.000417724 -0.000621658 0.000671557 14 1 0.000404399 0.000204565 -0.000407294 15 1 0.000451104 0.000343644 -0.000083324 16 6 -0.000425127 0.000629572 0.000671355 17 1 0.000410243 -0.000205263 -0.000407005 18 1 0.000450936 -0.000344586 -0.000082722 19 6 -0.000109100 0.000937733 -0.000986513 20 6 -0.000090972 -0.000921503 -0.000969178 21 8 -0.000623693 -0.000003249 0.000353041 22 8 -0.000329519 -0.000702449 0.000131063 23 8 -0.000339544 0.000694813 0.000118318 ------------------------------------------------------------------- Cartesian Forces: Max 0.001495567 RMS 0.000584982 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001349502 RMS 0.000323810 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 --- -0.01880 0.00102 0.00230 0.00633 0.00702 Eigenvalues --- 0.01016 0.01158 0.01348 0.01532 0.01550 Eigenvalues --- 0.01749 0.01778 0.01865 0.02025 0.02606 Eigenvalues --- 0.02817 0.02898 0.03322 0.03561 0.03976 Eigenvalues --- 0.04087 0.04247 0.04477 0.04527 0.04754 Eigenvalues --- 0.04909 0.05616 0.05849 0.07061 0.07157 Eigenvalues --- 0.07445 0.09291 0.10887 0.11789 0.12180 Eigenvalues --- 0.12971 0.13546 0.15080 0.17790 0.21490 Eigenvalues --- 0.21742 0.23586 0.24587 0.26180 0.27693 Eigenvalues --- 0.29663 0.32644 0.32717 0.34560 0.35372 Eigenvalues --- 0.35441 0.35951 0.38580 0.38755 0.38798 Eigenvalues --- 0.38950 0.39178 0.39286 0.45141 0.46209 Eigenvalues --- 0.46734 0.97003 0.97812 Eigenvectors required to have negative eigenvalues: R8 R4 D33 D3 D63 1 0.50785 0.50731 0.15252 -0.15238 -0.15114 D61 D46 D20 D34 D6 1 0.15087 -0.14454 0.14447 0.13636 -0.13634 RFO step: Lambda0=2.756064781D-06 Lambda=-1.87884078D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00848390 RMS(Int)= 0.00002984 Iteration 2 RMS(Cart)= 0.00002614 RMS(Int)= 0.00001809 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001809 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62607 0.00119 0.00000 0.00278 0.00279 2.62886 R2 2.65128 0.00004 0.00000 0.00041 0.00042 2.65170 R3 2.05188 0.00056 0.00000 0.00168 0.00168 2.05355 R4 4.27446 0.00133 0.00000 0.01233 0.01232 4.28678 R5 2.05365 0.00050 0.00000 0.00147 0.00147 2.05511 R6 2.86335 0.00001 0.00000 -0.00037 -0.00038 2.86297 R7 2.62617 0.00118 0.00000 0.00271 0.00271 2.62888 R8 4.27322 0.00133 0.00000 0.01310 0.01309 4.28632 R9 2.05364 0.00051 0.00000 0.00148 0.00148 2.05512 R10 2.86339 0.00001 0.00000 -0.00040 -0.00041 2.86298 R11 2.05185 0.00057 0.00000 0.00170 0.00170 2.05355 R12 2.04184 0.00068 0.00000 0.00223 0.00223 2.04407 R13 2.62932 0.00135 0.00000 0.00441 0.00445 2.63377 R14 2.79563 0.00006 0.00000 0.00005 0.00006 2.79570 R15 4.40056 0.00028 0.00000 0.03449 0.03450 4.43505 R16 2.04186 0.00068 0.00000 0.00221 0.00221 2.04407 R17 2.79577 0.00006 0.00000 -0.00004 -0.00003 2.79573 R18 4.40184 0.00028 0.00000 0.03327 0.03327 4.43511 R19 2.06795 0.00049 0.00000 0.00159 0.00159 2.06954 R20 2.07334 0.00047 0.00000 0.00163 0.00163 2.07497 R21 2.94586 0.00012 0.00000 -0.00120 -0.00121 2.94464 R22 2.06794 0.00049 0.00000 0.00159 0.00159 2.06953 R23 2.07334 0.00047 0.00000 0.00163 0.00163 2.07497 R24 2.64552 0.00035 0.00000 0.00020 0.00017 2.64569 R25 2.27009 0.00078 0.00000 0.00091 0.00091 2.27100 R26 2.64535 0.00036 0.00000 0.00033 0.00030 2.64565 R27 2.27010 0.00078 0.00000 0.00090 0.00090 2.27100 A1 2.06866 -0.00010 0.00000 -0.00021 -0.00021 2.06845 A2 2.09613 0.00005 0.00000 -0.00012 -0.00012 2.09601 A3 2.09004 0.00004 0.00000 0.00043 0.00043 2.09047 A4 1.72674 0.00044 0.00000 0.00017 0.00017 1.72691 A5 2.07704 -0.00001 0.00000 -0.00058 -0.00058 2.07646 A6 2.08957 -0.00014 0.00000 -0.00160 -0.00160 2.08797 A7 1.71755 -0.00007 0.00000 0.00361 0.00361 1.72116 A8 1.64239 -0.00006 0.00000 0.00303 0.00302 1.64541 A9 2.03630 0.00002 0.00000 -0.00067 -0.00069 2.03561 A10 1.72672 0.00044 0.00000 0.00021 0.00021 1.72694 A11 2.07700 -0.00001 0.00000 -0.00055 -0.00056 2.07644 A12 2.08952 -0.00014 0.00000 -0.00156 -0.00156 2.08796 A13 1.71757 -0.00007 0.00000 0.00358 0.00358 1.72115 A14 1.64274 -0.00006 0.00000 0.00278 0.00278 1.64551 A15 2.03626 0.00002 0.00000 -0.00065 -0.00067 2.03559 A16 2.06864 -0.00010 0.00000 -0.00020 -0.00021 2.06844 A17 2.09002 0.00004 0.00000 0.00045 0.00045 2.09047 A18 2.09608 0.00005 0.00000 -0.00007 -0.00007 2.09601 A19 1.56083 -0.00006 0.00000 0.00554 0.00557 1.56640 A20 1.87118 -0.00017 0.00000 -0.00114 -0.00115 1.87003 A21 1.69026 0.00071 0.00000 0.01395 0.01396 1.70422 A22 2.21430 -0.00003 0.00000 -0.00197 -0.00202 2.21228 A23 2.09991 0.00004 0.00000 -0.00483 -0.00495 2.09497 A24 1.87764 -0.00019 0.00000 -0.00134 -0.00136 1.87627 A25 1.80773 -0.00003 0.00000 -0.00682 -0.00682 1.80091 A26 1.87142 -0.00018 0.00000 -0.00127 -0.00127 1.87015 A27 1.56086 -0.00006 0.00000 0.00548 0.00550 1.56637 A28 1.69074 0.00071 0.00000 0.01352 0.01353 1.70427 A29 2.21415 -0.00003 0.00000 -0.00190 -0.00195 2.21221 A30 1.87755 -0.00019 0.00000 -0.00128 -0.00129 1.87626 A31 2.09981 0.00003 0.00000 -0.00471 -0.00482 2.09499 A32 1.80689 -0.00003 0.00000 -0.00608 -0.00609 1.80080 A33 1.92724 -0.00004 0.00000 0.00178 0.00178 1.92902 A34 1.86784 -0.00001 0.00000 -0.00032 -0.00032 1.86751 A35 1.96769 0.00011 0.00000 0.00066 0.00066 1.96835 A36 1.84887 -0.00016 0.00000 -0.00388 -0.00387 1.84500 A37 1.94079 0.00005 0.00000 -0.00019 -0.00020 1.94059 A38 1.90597 0.00003 0.00000 0.00166 0.00166 1.90763 A39 1.76153 0.00025 0.00000 -0.00181 -0.00181 1.75972 A40 1.96765 0.00011 0.00000 0.00070 0.00070 1.96835 A41 1.92722 -0.00004 0.00000 0.00181 0.00181 1.92903 A42 1.86786 -0.00001 0.00000 -0.00034 -0.00035 1.86751 A43 1.94079 0.00005 0.00000 -0.00020 -0.00021 1.94058 A44 1.90599 0.00003 0.00000 0.00164 0.00164 1.90763 A45 1.84890 -0.00016 0.00000 -0.00390 -0.00389 1.84500 A46 1.76164 0.00024 0.00000 -0.00188 -0.00189 1.75976 A47 1.87289 0.00025 0.00000 0.00210 0.00212 1.87501 A48 2.28400 -0.00009 0.00000 -0.00148 -0.00149 2.28251 A49 2.12625 -0.00015 0.00000 -0.00061 -0.00062 2.12563 A50 1.87293 0.00024 0.00000 0.00206 0.00209 1.87502 A51 2.28389 -0.00009 0.00000 -0.00138 -0.00140 2.28249 A52 2.12632 -0.00016 0.00000 -0.00066 -0.00068 2.12564 A53 1.90932 -0.00012 0.00000 -0.00196 -0.00197 1.90735 D1 -1.13010 0.00004 0.00000 -0.00149 -0.00149 -1.13159 D2 -2.96022 -0.00014 0.00000 -0.00569 -0.00569 -2.96591 D3 0.61472 0.00020 0.00000 0.00176 0.00176 0.61648 D4 1.75734 0.00001 0.00000 -0.00099 -0.00099 1.75635 D5 -0.07278 -0.00017 0.00000 -0.00519 -0.00519 -0.07797 D6 -2.78103 0.00017 0.00000 0.00226 0.00226 -2.77877 D7 0.00021 0.00000 0.00000 -0.00016 -0.00016 0.00005 D8 2.88816 -0.00002 0.00000 0.00058 0.00059 2.88875 D9 -2.88814 0.00003 0.00000 -0.00057 -0.00057 -2.88871 D10 -0.00018 0.00000 0.00000 0.00017 0.00017 -0.00001 D11 -3.05512 -0.00012 0.00000 0.00088 0.00084 -3.05428 D12 0.98205 -0.00003 0.00000 0.00111 0.00111 0.98316 D13 -0.95237 -0.00005 0.00000 -0.00243 -0.00243 -0.95480 D14 -0.93815 -0.00004 0.00000 0.00130 0.00127 -0.93688 D15 3.09903 0.00006 0.00000 0.00153 0.00154 3.10056 D16 1.16461 0.00003 0.00000 -0.00201 -0.00201 1.16261 D17 1.11687 -0.00004 0.00000 0.00180 0.00177 1.11864 D18 -1.12914 0.00005 0.00000 0.00203 0.00204 -1.12710 D19 -3.06356 0.00003 0.00000 -0.00150 -0.00150 -3.06506 D20 -0.58187 -0.00025 0.00000 -0.00174 -0.00174 -0.58361 D21 -2.76455 -0.00037 0.00000 -0.00340 -0.00339 -2.76794 D22 1.51402 -0.00016 0.00000 0.00048 0.00049 1.51451 D23 1.21100 0.00020 0.00000 -0.00005 -0.00005 1.21095 D24 -0.97169 0.00008 0.00000 -0.00170 -0.00170 -0.97339 D25 -2.97630 0.00029 0.00000 0.00217 0.00218 -2.97412 D26 2.98324 0.00009 0.00000 0.00551 0.00551 2.98875 D27 0.80056 -0.00003 0.00000 0.00386 0.00386 0.80441 D28 -1.20405 0.00018 0.00000 0.00774 0.00773 -1.19632 D29 1.13029 -0.00004 0.00000 0.00137 0.00137 1.13166 D30 -1.75675 -0.00001 0.00000 0.00054 0.00054 -1.75621 D31 2.96040 0.00014 0.00000 0.00556 0.00557 2.96597 D32 0.07336 0.00017 0.00000 0.00474 0.00474 0.07810 D33 -0.61491 -0.00020 0.00000 -0.00164 -0.00163 -0.61654 D34 2.78123 -0.00017 0.00000 -0.00246 -0.00246 2.77877 D35 -0.98329 0.00003 0.00000 -0.00013 -0.00013 -0.98342 D36 3.05396 0.00012 0.00000 0.00008 0.00011 3.05407 D37 0.95127 0.00005 0.00000 0.00329 0.00329 0.95457 D38 -3.10023 -0.00006 0.00000 -0.00058 -0.00059 -3.10082 D39 0.93703 0.00004 0.00000 -0.00038 -0.00035 0.93668 D40 -1.16566 -0.00003 0.00000 0.00284 0.00283 -1.16283 D41 1.12791 -0.00005 0.00000 -0.00106 -0.00106 1.12685 D42 -1.11802 0.00004 0.00000 -0.00085 -0.00082 -1.11884 D43 3.06248 -0.00003 0.00000 0.00236 0.00236 3.06484 D44 2.76438 0.00037 0.00000 0.00357 0.00357 2.76794 D45 -1.51423 0.00016 0.00000 -0.00028 -0.00029 -1.51452 D46 0.58166 0.00025 0.00000 0.00195 0.00195 0.58361 D47 0.97134 -0.00008 0.00000 0.00197 0.00197 0.97330 D48 2.97591 -0.00029 0.00000 -0.00188 -0.00188 2.97403 D49 -1.21138 -0.00020 0.00000 0.00035 0.00035 -1.21104 D50 -0.80110 0.00003 0.00000 -0.00344 -0.00344 -0.80453 D51 1.20348 -0.00018 0.00000 -0.00729 -0.00729 1.19619 D52 -2.98382 -0.00009 0.00000 -0.00506 -0.00505 -2.98887 D53 -0.64805 0.00011 0.00000 0.00425 0.00423 -0.64381 D54 1.29359 -0.00017 0.00000 0.00666 0.00665 1.30024 D55 -2.35147 -0.00069 0.00000 -0.01487 -0.01484 -2.36631 D56 0.00068 0.00000 0.00000 -0.00054 -0.00054 0.00014 D57 1.79273 -0.00024 0.00000 0.00482 0.00483 1.79756 D58 -1.80178 -0.00066 0.00000 -0.01468 -0.01469 -1.81647 D59 -1.79118 0.00023 0.00000 -0.00605 -0.00606 -1.79724 D60 0.00087 0.00000 0.00000 -0.00069 -0.00069 0.00017 D61 2.68954 -0.00042 0.00000 -0.02020 -0.02021 2.66933 D62 1.80256 0.00065 0.00000 0.01410 0.01411 1.81667 D63 -2.68858 0.00042 0.00000 0.01946 0.01947 -2.66910 D64 0.00009 0.00000 0.00000 -0.00004 -0.00004 0.00005 D65 1.83341 0.00001 0.00000 0.00238 0.00239 1.83580 D66 -1.29748 -0.00010 0.00000 0.00104 0.00106 -1.29642 D67 -2.82039 0.00038 0.00000 0.01637 0.01633 -2.80406 D68 0.33191 0.00027 0.00000 0.01504 0.01500 0.34691 D69 -0.09565 -0.00002 0.00000 -0.00141 -0.00141 -0.09705 D70 3.05665 -0.00013 0.00000 -0.00274 -0.00274 3.05391 D71 0.32574 -0.00001 0.00000 -0.00339 -0.00340 0.32234 D72 0.64885 -0.00011 0.00000 -0.00488 -0.00486 0.64399 D73 -1.29309 0.00017 0.00000 -0.00710 -0.00709 -1.30018 D74 2.35283 0.00069 0.00000 0.01372 0.01369 2.36652 D75 -1.83398 -0.00001 0.00000 -0.00203 -0.00205 -1.83603 D76 1.29656 0.00010 0.00000 -0.00039 -0.00042 1.29615 D77 0.09550 0.00002 0.00000 0.00147 0.00147 0.09697 D78 -3.05714 0.00014 0.00000 0.00311 0.00310 -3.05404 D79 2.81951 -0.00037 0.00000 -0.01572 -0.01568 2.80383 D80 -0.33313 -0.00026 0.00000 -0.01408 -0.01405 -0.34718 D81 -0.32723 0.00001 0.00000 0.00458 0.00459 -0.32264 D82 -0.62234 -0.00009 0.00000 -0.00215 -0.00215 -0.62449 D83 -2.63884 0.00003 0.00000 -0.00052 -0.00052 -2.63936 D84 1.57560 0.00006 0.00000 -0.00010 -0.00010 1.57551 D85 0.00017 0.00000 0.00000 -0.00016 -0.00016 0.00002 D86 2.17545 0.00007 0.00000 0.00261 0.00261 2.17806 D87 -2.07363 -0.00008 0.00000 -0.00127 -0.00127 -2.07490 D88 -2.17515 -0.00007 0.00000 -0.00287 -0.00287 -2.17802 D89 0.00012 0.00000 0.00000 -0.00010 -0.00010 0.00002 D90 2.03423 -0.00014 0.00000 -0.00398 -0.00398 2.03025 D91 2.07397 0.00007 0.00000 0.00096 0.00097 2.07493 D92 -2.03394 0.00014 0.00000 0.00373 0.00373 -2.03021 D93 0.00017 0.00000 0.00000 -0.00015 -0.00015 0.00002 D94 0.62339 0.00009 0.00000 0.00135 0.00135 0.62474 D95 -1.57449 -0.00006 0.00000 -0.00076 -0.00076 -1.57525 D96 2.63992 -0.00003 0.00000 -0.00030 -0.00030 2.63962 D97 0.15811 0.00004 0.00000 0.00223 0.00222 0.16033 D98 -2.99301 0.00013 0.00000 0.00341 0.00340 -2.98961 D99 -0.15806 -0.00004 0.00000 -0.00225 -0.00225 -0.16030 D100 2.99338 -0.00014 0.00000 -0.00370 -0.00369 2.98968 Item Value Threshold Converged? Maximum Force 0.001350 0.000450 NO RMS Force 0.000324 0.000300 NO Maximum Displacement 0.036553 0.001800 NO RMS Displacement 0.008481 0.001200 NO Predicted change in Energy=-9.319003D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.867241 -0.700958 1.477707 2 6 0 1.280990 -1.365807 0.327907 3 6 0 1.281749 1.365553 0.326322 4 6 0 0.867659 0.702263 1.476912 5 1 0 0.335821 -1.240005 2.257402 6 1 0 0.336549 1.242510 2.255987 7 6 0 -0.368198 -0.697194 -1.078891 8 1 0 0.031430 -1.344889 -1.847532 9 6 0 -0.367791 0.696536 -1.079474 10 1 0 0.032105 1.343292 -1.848769 11 1 0 1.130967 2.440183 0.254660 12 1 0 1.129524 -2.440418 0.257426 13 6 0 2.394565 0.778190 -0.517440 14 1 0 2.352176 1.173415 -1.537909 15 1 0 3.341843 1.141078 -0.097161 16 6 0 2.394139 -0.780047 -0.516526 17 1 0 2.351555 -1.176435 -1.536533 18 1 0 3.341213 -1.142957 -0.095803 19 6 0 -1.517486 -1.141449 -0.260080 20 6 0 -1.516800 1.142134 -0.260966 21 8 0 -2.093463 0.000750 0.308908 22 8 0 -1.951676 -2.241855 -0.048384 23 8 0 -1.950264 2.242982 -0.050085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391134 0.000000 3 C 2.401661 2.731361 0.000000 4 C 1.403222 2.401660 1.391144 0.000000 5 H 1.086693 2.152237 3.378281 2.159728 0.000000 6 H 2.159727 3.378281 2.152243 1.086693 2.482516 7 C 2.839457 2.268468 2.991968 3.165115 3.452700 8 H 3.488616 2.508859 3.692620 3.992748 4.117540 9 C 3.165039 2.992066 2.268222 2.839274 3.921735 10 H 3.992725 3.692811 2.508611 3.488441 4.860690 11 H 3.381149 3.809650 1.087520 2.140934 4.264624 12 H 2.140935 1.087520 3.809638 3.381149 2.463911 13 C 2.915684 2.559567 1.515021 2.512896 4.001410 14 H 3.848669 3.328116 2.158260 3.393364 4.928962 15 H 3.463664 3.272961 2.115116 2.965106 4.499966 16 C 2.512894 1.515018 2.559571 2.915678 3.484667 17 H 3.393362 2.158264 3.328125 3.848675 4.296645 18 H 2.965103 2.115114 3.272951 3.463631 3.818294 19 C 2.983431 2.868368 3.803242 3.479272 3.127647 20 C 3.479026 3.803179 2.868222 2.983177 3.930517 21 O 3.259486 3.640710 3.640748 3.259540 3.352241 22 O 3.556628 3.370339 4.858892 4.352356 3.398969 23 O 4.351927 4.858729 3.370085 3.556153 4.762550 6 7 8 9 10 6 H 0.000000 7 C 3.921802 0.000000 8 H 4.860720 1.081675 0.000000 9 C 3.452461 1.393730 2.217365 0.000000 10 H 4.117264 2.217327 2.688182 1.081677 0.000000 11 H 2.463906 3.724109 4.467098 2.658288 2.614399 12 H 4.264624 2.658523 2.614736 3.724210 4.467309 13 C 3.484669 3.181956 3.443983 2.820135 2.770017 14 H 4.296646 3.333213 3.438545 2.799249 2.346960 15 H 3.818296 4.255284 4.494738 3.863151 3.750118 16 C 4.001404 2.820217 2.770022 3.182053 3.444219 17 H 4.928970 2.799315 2.346929 3.333431 3.438948 18 H 4.499930 3.863275 3.750199 4.255356 4.494944 19 C 3.930814 1.479418 2.227226 2.317628 3.331532 20 C 3.127303 2.317632 3.331590 1.479438 2.227261 21 O 3.352320 2.321562 3.313027 2.321566 3.313009 22 O 4.763076 2.440354 2.823861 3.493706 4.475495 23 O 3.398298 3.493710 4.475573 2.440361 2.823915 11 12 13 14 15 11 H 0.000000 12 H 4.880603 0.000000 13 C 2.225992 3.544036 0.000000 14 H 2.511843 4.216385 1.095151 0.000000 15 H 2.588325 4.224596 1.098024 1.748210 0.000000 16 C 3.544039 2.226002 1.558237 2.204767 2.182827 17 H 4.216412 2.511833 2.204758 2.349850 2.902297 18 H 4.224560 2.588387 2.182825 2.902317 2.284036 19 C 4.484122 2.993626 4.365249 4.686762 5.371178 20 C 2.993571 4.484021 3.936624 4.074376 4.861403 21 O 4.043603 4.043463 4.629218 4.954754 5.568464 22 O 5.613912 3.102698 5.313238 5.692618 6.282353 23 O 3.102538 5.613724 4.608859 4.676386 5.405813 16 17 18 19 20 16 C 0.000000 17 H 1.095149 0.000000 18 H 1.098026 1.748212 0.000000 19 C 3.936647 4.074314 4.861476 0.000000 20 C 4.365264 4.686897 5.371146 2.283584 0.000000 21 O 4.629206 4.954755 5.568443 1.400040 1.400020 22 O 4.608920 4.676270 5.405968 1.201760 3.418434 23 O 5.313202 5.692766 6.282229 3.418446 1.201760 21 22 23 21 O 0.000000 22 O 2.275310 0.000000 23 O 2.275300 4.484838 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.927874 -0.701399 1.460634 2 6 0 1.308407 -1.365696 0.299101 3 6 0 1.308500 1.365665 0.298591 4 6 0 0.927951 0.701823 1.460389 5 1 0 0.419308 -1.240880 2.255129 6 1 0 0.419432 1.241636 2.254689 7 6 0 -0.380860 -0.696920 -1.059230 8 1 0 -0.003442 -1.344217 -1.839348 9 6 0 -0.380785 0.696810 -1.059266 10 1 0 -0.003412 1.343964 -1.839526 11 1 0 1.155469 2.440287 0.231742 12 1 0 1.155212 -2.440315 0.232591 13 6 0 2.396627 0.778900 -0.577182 14 1 0 2.324705 1.174517 -1.595843 15 1 0 3.355561 1.141848 -0.184281 16 6 0 2.396580 -0.779338 -0.576881 17 1 0 2.324656 -1.175333 -1.595392 18 1 0 3.355488 -1.142188 -0.183821 19 6 0 -1.505929 -1.141773 -0.207759 20 6 0 -1.505786 1.141811 -0.207748 21 8 0 -2.065498 0.000064 0.378078 22 8 0 -1.933577 -2.242365 0.015942 23 8 0 -1.933231 2.242473 0.016000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2238686 0.8497532 0.6479066 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.7095254830 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= 215 RedAO= T EigKep= 8.20D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Thursday\SDATS_endo_hessian_DFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000110 -0.002053 -0.000027 Ang= -0.24 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. 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) = -612.683392969 A.U. after 11 cycles NFock= 11 Conv=0.92D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000108933 0.000011611 0.000045602 2 6 0.000054873 0.000006393 0.000035923 3 6 0.000056541 -0.000006202 0.000038376 4 6 0.000108156 -0.000013268 0.000045409 5 1 0.000023144 0.000014160 -0.000016897 6 1 0.000024535 -0.000014172 -0.000016575 7 6 -0.000111479 -0.000088163 0.000036001 8 1 -0.000036139 0.000076120 -0.000034727 9 6 -0.000107281 0.000085396 0.000028969 10 1 -0.000037822 -0.000072192 -0.000032873 11 1 0.000018643 -0.000019997 0.000015533 12 1 0.000019804 0.000020011 0.000015359 13 6 0.000022960 -0.000011560 0.000003928 14 1 0.000039596 0.000011092 0.000028927 15 1 -0.000000310 0.000013476 -0.000033337 16 6 0.000022373 0.000013092 0.000003559 17 1 0.000039696 -0.000012953 0.000028736 18 1 -0.000000559 -0.000013774 -0.000033648 19 6 -0.000073020 -0.000030811 -0.000039745 20 6 -0.000075874 0.000031175 -0.000043084 21 8 -0.000067961 0.000000017 -0.000044229 22 8 -0.000013904 0.000020109 -0.000014784 23 8 -0.000014907 -0.000019559 -0.000016423 ------------------------------------------------------------------- Cartesian Forces: Max 0.000111479 RMS 0.000043761 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000232858 RMS 0.000041369 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 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.01870 0.00103 0.00231 0.00633 0.00761 Eigenvalues --- 0.01016 0.01151 0.01384 0.01516 0.01550 Eigenvalues --- 0.01749 0.01777 0.01865 0.02015 0.02606 Eigenvalues --- 0.02778 0.02817 0.03322 0.03534 0.03976 Eigenvalues --- 0.04086 0.04238 0.04475 0.04521 0.04753 Eigenvalues --- 0.04856 0.05616 0.05835 0.06886 0.07156 Eigenvalues --- 0.07206 0.09234 0.10884 0.11788 0.12180 Eigenvalues --- 0.12970 0.13546 0.15079 0.17774 0.21489 Eigenvalues --- 0.21737 0.23585 0.24589 0.26179 0.27688 Eigenvalues --- 0.29663 0.32643 0.32714 0.34553 0.35359 Eigenvalues --- 0.35441 0.35947 0.38579 0.38759 0.38798 Eigenvalues --- 0.38954 0.39178 0.39285 0.45141 0.46214 Eigenvalues --- 0.46733 0.97002 0.97813 Eigenvectors required to have negative eigenvalues: R8 R4 D33 D3 D20 1 0.51465 0.51357 0.15299 -0.15277 0.14499 D46 D63 D61 D6 D34 1 -0.14494 -0.14350 0.14275 -0.13648 0.13642 RFO step: Lambda0=7.204034558D-07 Lambda=-5.98419570D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00186899 RMS(Int)= 0.00000167 Iteration 2 RMS(Cart)= 0.00000199 RMS(Int)= 0.00000079 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000079 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62886 -0.00001 0.00000 0.00024 0.00024 2.62910 R2 2.65170 -0.00003 0.00000 -0.00026 -0.00026 2.65145 R3 2.05355 -0.00003 0.00000 -0.00001 -0.00001 2.05354 R4 4.28678 0.00023 0.00000 0.00005 0.00005 4.28683 R5 2.05511 -0.00002 0.00000 -0.00003 -0.00003 2.05508 R6 2.86297 -0.00001 0.00000 0.00010 0.00010 2.86307 R7 2.62888 -0.00001 0.00000 0.00023 0.00023 2.62911 R8 4.28632 0.00023 0.00000 0.00038 0.00038 4.28670 R9 2.05512 -0.00002 0.00000 -0.00003 -0.00003 2.05508 R10 2.86298 -0.00001 0.00000 0.00010 0.00010 2.86307 R11 2.05355 -0.00003 0.00000 -0.00001 -0.00001 2.05354 R12 2.04407 -0.00002 0.00000 0.00001 0.00001 2.04408 R13 2.63377 0.00004 0.00000 0.00050 0.00050 2.63427 R14 2.79570 0.00004 0.00000 0.00013 0.00013 2.79582 R15 4.43505 0.00004 0.00000 0.00317 0.00317 4.43823 R16 2.04407 -0.00002 0.00000 0.00001 0.00001 2.04408 R17 2.79573 0.00004 0.00000 0.00010 0.00010 2.79583 R18 4.43511 0.00004 0.00000 0.00308 0.00308 4.43819 R19 2.06954 -0.00003 0.00000 -0.00003 -0.00003 2.06950 R20 2.07497 0.00000 0.00000 0.00001 0.00001 2.07498 R21 2.94464 -0.00003 0.00000 -0.00003 -0.00003 2.94461 R22 2.06953 -0.00003 0.00000 -0.00003 -0.00003 2.06950 R23 2.07497 0.00000 0.00000 0.00001 0.00001 2.07498 R24 2.64569 0.00001 0.00000 0.00001 0.00001 2.64570 R25 2.27100 -0.00002 0.00000 -0.00004 -0.00004 2.27096 R26 2.64565 0.00001 0.00000 0.00004 0.00004 2.64569 R27 2.27100 -0.00002 0.00000 -0.00004 -0.00004 2.27096 A1 2.06845 0.00000 0.00000 -0.00008 -0.00008 2.06837 A2 2.09601 0.00000 0.00000 0.00001 0.00001 2.09603 A3 2.09047 0.00000 0.00000 0.00006 0.00006 2.09053 A4 1.72691 0.00007 0.00000 0.00053 0.00053 1.72744 A5 2.07646 0.00001 0.00000 -0.00010 -0.00011 2.07635 A6 2.08797 -0.00002 0.00000 -0.00052 -0.00052 2.08745 A7 1.72116 -0.00002 0.00000 0.00049 0.00049 1.72165 A8 1.64541 0.00000 0.00000 0.00075 0.00075 1.64616 A9 2.03561 -0.00001 0.00000 -0.00014 -0.00014 2.03547 A10 1.72694 0.00007 0.00000 0.00052 0.00052 1.72746 A11 2.07644 0.00001 0.00000 -0.00009 -0.00009 2.07635 A12 2.08796 -0.00002 0.00000 -0.00052 -0.00052 2.08744 A13 1.72115 -0.00002 0.00000 0.00049 0.00049 1.72164 A14 1.64551 -0.00001 0.00000 0.00067 0.00067 1.64619 A15 2.03559 -0.00001 0.00000 -0.00012 -0.00012 2.03547 A16 2.06844 0.00000 0.00000 -0.00007 -0.00007 2.06837 A17 2.09047 0.00000 0.00000 0.00006 0.00006 2.09053 A18 2.09601 0.00000 0.00000 0.00002 0.00002 2.09603 A19 1.56640 -0.00003 0.00000 0.00050 0.00050 1.56689 A20 1.87003 -0.00003 0.00000 -0.00008 -0.00008 1.86995 A21 1.70422 0.00013 0.00000 0.00349 0.00349 1.70771 A22 2.21228 -0.00001 0.00000 -0.00138 -0.00138 2.21090 A23 2.09497 0.00000 0.00000 -0.00022 -0.00022 2.09475 A24 1.87627 -0.00001 0.00000 -0.00011 -0.00011 1.87617 A25 1.80091 0.00004 0.00000 0.00025 0.00024 1.80116 A26 1.87015 -0.00003 0.00000 -0.00016 -0.00016 1.86999 A27 1.56637 -0.00003 0.00000 0.00053 0.00053 1.56690 A28 1.70427 0.00013 0.00000 0.00341 0.00341 1.70768 A29 2.21221 -0.00001 0.00000 -0.00132 -0.00132 2.21088 A30 1.87626 -0.00001 0.00000 -0.00009 -0.00010 1.87616 A31 2.09499 -0.00001 0.00000 -0.00024 -0.00024 2.09475 A32 1.80080 0.00003 0.00000 0.00037 0.00037 1.80118 A33 1.92902 0.00000 0.00000 0.00021 0.00021 1.92923 A34 1.86751 0.00000 0.00000 -0.00010 -0.00010 1.86741 A35 1.96835 0.00000 0.00000 -0.00008 -0.00008 1.96827 A36 1.84500 -0.00001 0.00000 -0.00040 -0.00040 1.84460 A37 1.94059 0.00001 0.00000 0.00024 0.00024 1.94083 A38 1.90763 0.00001 0.00000 0.00010 0.00010 1.90773 A39 1.75972 0.00004 0.00000 -0.00068 -0.00068 1.75904 A40 1.96835 0.00000 0.00000 -0.00008 -0.00008 1.96827 A41 1.92903 0.00000 0.00000 0.00020 0.00020 1.92923 A42 1.86751 0.00000 0.00000 -0.00010 -0.00010 1.86741 A43 1.94058 0.00001 0.00000 0.00025 0.00025 1.94083 A44 1.90763 0.00001 0.00000 0.00010 0.00010 1.90773 A45 1.84500 -0.00001 0.00000 -0.00041 -0.00041 1.84460 A46 1.75976 0.00004 0.00000 -0.00069 -0.00069 1.75907 A47 1.87501 0.00001 0.00000 0.00013 0.00013 1.87514 A48 2.28251 0.00000 0.00000 -0.00009 -0.00009 2.28242 A49 2.12563 -0.00001 0.00000 -0.00004 -0.00004 2.12559 A50 1.87502 0.00001 0.00000 0.00013 0.00013 1.87514 A51 2.28249 0.00000 0.00000 -0.00007 -0.00007 2.28242 A52 2.12564 -0.00001 0.00000 -0.00005 -0.00005 2.12559 A53 1.90735 0.00000 0.00000 -0.00001 -0.00001 1.90734 D1 -1.13159 0.00001 0.00000 0.00015 0.00015 -1.13145 D2 -2.96591 -0.00001 0.00000 -0.00072 -0.00072 -2.96663 D3 0.61648 0.00004 0.00000 0.00122 0.00122 0.61770 D4 1.75635 0.00000 0.00000 0.00013 0.00013 1.75648 D5 -0.07797 -0.00002 0.00000 -0.00074 -0.00074 -0.07871 D6 -2.77877 0.00003 0.00000 0.00120 0.00120 -2.77756 D7 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 D8 2.88875 -0.00001 0.00000 -0.00001 -0.00001 2.88874 D9 -2.88871 0.00001 0.00000 -0.00003 -0.00003 -2.88874 D10 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00000 D11 -3.05428 -0.00005 0.00000 -0.00128 -0.00128 -3.05556 D12 0.98316 -0.00002 0.00000 0.00003 0.00003 0.98318 D13 -0.95480 -0.00005 0.00000 -0.00117 -0.00117 -0.95597 D14 -0.93688 -0.00002 0.00000 -0.00111 -0.00111 -0.93799 D15 3.10056 0.00001 0.00000 0.00020 0.00020 3.10076 D16 1.16261 -0.00002 0.00000 -0.00100 -0.00100 1.16161 D17 1.11864 -0.00004 0.00000 -0.00101 -0.00102 1.11763 D18 -1.12710 -0.00001 0.00000 0.00029 0.00029 -1.12681 D19 -3.06506 -0.00004 0.00000 -0.00090 -0.00090 -3.06596 D20 -0.58361 -0.00004 0.00000 -0.00109 -0.00109 -0.58470 D21 -2.76794 -0.00005 0.00000 -0.00152 -0.00152 -2.76946 D22 1.51451 -0.00003 0.00000 -0.00108 -0.00108 1.51343 D23 1.21095 0.00003 0.00000 -0.00013 -0.00013 1.21082 D24 -0.97339 0.00002 0.00000 -0.00056 -0.00056 -0.97394 D25 -2.97412 0.00004 0.00000 -0.00012 -0.00012 -2.97424 D26 2.98875 0.00001 0.00000 0.00080 0.00080 2.98955 D27 0.80441 0.00000 0.00000 0.00037 0.00037 0.80479 D28 -1.19632 0.00002 0.00000 0.00081 0.00081 -1.19551 D29 1.13166 -0.00001 0.00000 -0.00020 -0.00020 1.13146 D30 -1.75621 0.00000 0.00000 -0.00025 -0.00025 -1.75646 D31 2.96597 0.00001 0.00000 0.00068 0.00068 2.96665 D32 0.07810 0.00002 0.00000 0.00063 0.00063 0.07872 D33 -0.61654 -0.00004 0.00000 -0.00117 -0.00117 -0.61772 D34 2.77877 -0.00003 0.00000 -0.00122 -0.00122 2.77755 D35 -0.98342 0.00002 0.00000 0.00027 0.00027 -0.98316 D36 3.05407 0.00005 0.00000 0.00152 0.00152 3.05559 D37 0.95457 0.00005 0.00000 0.00142 0.00143 0.95599 D38 -3.10082 -0.00001 0.00000 0.00008 0.00008 -3.10073 D39 0.93668 0.00002 0.00000 0.00134 0.00134 0.93802 D40 -1.16283 0.00002 0.00000 0.00124 0.00124 -1.16158 D41 1.12685 0.00001 0.00000 -0.00002 -0.00002 1.12683 D42 -1.11884 0.00004 0.00000 0.00123 0.00123 -1.11760 D43 3.06484 0.00004 0.00000 0.00114 0.00114 3.06598 D44 2.76794 0.00005 0.00000 0.00157 0.00157 2.76951 D45 -1.51452 0.00003 0.00000 0.00115 0.00115 -1.51337 D46 0.58361 0.00004 0.00000 0.00115 0.00115 0.58476 D47 0.97330 -0.00002 0.00000 0.00066 0.00066 0.97396 D48 2.97403 -0.00004 0.00000 0.00024 0.00024 2.97427 D49 -1.21104 -0.00003 0.00000 0.00024 0.00024 -1.21079 D50 -0.80453 0.00000 0.00000 -0.00023 -0.00023 -0.80476 D51 1.19619 -0.00002 0.00000 -0.00065 -0.00065 1.19554 D52 -2.98887 -0.00001 0.00000 -0.00065 -0.00065 -2.98952 D53 -0.64381 0.00004 0.00000 0.00118 0.00118 -0.64264 D54 1.30024 -0.00002 0.00000 0.00107 0.00107 1.30131 D55 -2.36631 -0.00009 0.00000 -0.00313 -0.00313 -2.36944 D56 0.00014 0.00000 0.00000 -0.00016 -0.00016 -0.00001 D57 1.79756 -0.00007 0.00000 -0.00023 -0.00023 1.79733 D58 -1.81647 -0.00013 0.00000 -0.00388 -0.00388 -1.82035 D59 -1.79724 0.00007 0.00000 -0.00008 -0.00008 -1.79732 D60 0.00017 0.00000 0.00000 -0.00015 -0.00015 0.00002 D61 2.66933 -0.00006 0.00000 -0.00380 -0.00380 2.66553 D62 1.81667 0.00013 0.00000 0.00368 0.00368 1.82034 D63 -2.66910 0.00006 0.00000 0.00360 0.00360 -2.66550 D64 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 D65 1.83580 0.00003 0.00000 0.00142 0.00142 1.83722 D66 -1.29642 -0.00002 0.00000 0.00079 0.00079 -1.29562 D67 -2.80406 0.00007 0.00000 0.00402 0.00402 -2.80004 D68 0.34691 0.00002 0.00000 0.00339 0.00339 0.35030 D69 -0.09705 0.00001 0.00000 0.00018 0.00018 -0.09687 D70 3.05391 -0.00003 0.00000 -0.00044 -0.00044 3.05347 D71 0.32234 -0.00001 0.00000 -0.00175 -0.00175 0.32059 D72 0.64399 -0.00004 0.00000 -0.00136 -0.00136 0.64262 D73 -1.30018 0.00002 0.00000 -0.00120 -0.00120 -1.30137 D74 2.36652 0.00009 0.00000 0.00287 0.00287 2.36940 D75 -1.83603 -0.00002 0.00000 -0.00124 -0.00124 -1.83726 D76 1.29615 0.00002 0.00000 -0.00057 -0.00057 1.29557 D77 0.09697 -0.00001 0.00000 -0.00011 -0.00011 0.09686 D78 -3.05404 0.00003 0.00000 0.00055 0.00055 -3.05349 D79 2.80383 -0.00007 0.00000 -0.00382 -0.00382 2.80001 D80 -0.34718 -0.00002 0.00000 -0.00316 -0.00316 -0.35034 D81 -0.32264 0.00001 0.00000 0.00209 0.00209 -0.32055 D82 -0.62449 -0.00002 0.00000 -0.00079 -0.00079 -0.62528 D83 -2.63936 -0.00001 0.00000 -0.00055 -0.00055 -2.63991 D84 1.57551 -0.00002 0.00000 -0.00056 -0.00056 1.57495 D85 0.00002 0.00000 0.00000 -0.00005 -0.00005 -0.00004 D86 2.17806 0.00000 0.00000 0.00035 0.00035 2.17841 D87 -2.07490 0.00000 0.00000 0.00006 0.00006 -2.07484 D88 -2.17802 0.00000 0.00000 -0.00046 -0.00046 -2.17848 D89 0.00002 0.00000 0.00000 -0.00005 -0.00005 -0.00003 D90 2.03025 -0.00001 0.00000 -0.00034 -0.00034 2.02990 D91 2.07493 0.00000 0.00000 -0.00017 -0.00017 2.07477 D92 -2.03021 0.00001 0.00000 0.00024 0.00024 -2.02997 D93 0.00002 0.00000 0.00000 -0.00005 -0.00005 -0.00004 D94 0.62474 0.00002 0.00000 0.00054 0.00053 0.62527 D95 -1.57525 0.00002 0.00000 0.00030 0.00030 -1.57495 D96 2.63962 0.00001 0.00000 0.00029 0.00029 2.63990 D97 0.16033 -0.00002 0.00000 -0.00025 -0.00025 0.16008 D98 -2.98961 0.00002 0.00000 0.00030 0.00030 -2.98931 D99 -0.16030 0.00002 0.00000 0.00023 0.00023 -0.16008 D100 2.98968 -0.00002 0.00000 -0.00036 -0.00036 2.98932 Item Value Threshold Converged? Maximum Force 0.000233 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.009031 0.001800 NO RMS Displacement 0.001868 0.001200 NO Predicted change in Energy=-2.631911D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.869769 -0.700953 1.478717 2 6 0 1.281848 -1.365712 0.328110 3 6 0 1.282597 1.365451 0.326668 4 6 0 0.870154 0.702133 1.477978 5 1 0 0.339546 -1.240095 2.259149 6 1 0 0.340229 1.242388 2.257843 7 6 0 -0.368839 -0.697381 -1.077103 8 1 0 0.030460 -1.343962 -1.846860 9 6 0 -0.368409 0.696616 -1.077819 10 1 0 0.031277 1.342148 -1.848255 11 1 0 1.132250 2.440160 0.255558 12 1 0 1.130901 -2.440411 0.258124 13 6 0 2.395318 0.778230 -0.517410 14 1 0 2.353155 1.173767 -1.537750 15 1 0 3.342607 1.141178 -0.097189 16 6 0 2.394873 -0.779992 -0.516610 17 1 0 2.352451 -1.176553 -1.536540 18 1 0 3.341970 -1.143049 -0.096050 19 6 0 -1.520516 -1.141408 -0.261408 20 6 0 -1.519812 1.142190 -0.262575 21 8 0 -2.098242 0.000861 0.305672 22 8 0 -1.955566 -2.241724 -0.051142 23 8 0 -1.954174 2.242992 -0.053431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391262 0.000000 3 C 2.401597 2.731163 0.000000 4 C 1.403086 2.401597 1.391264 0.000000 5 H 1.086685 2.152354 3.378268 2.159634 0.000000 6 H 2.159635 3.378269 2.152356 1.086686 2.482483 7 C 2.840137 2.268492 2.992172 3.165783 3.453539 8 H 3.489608 2.509370 3.692288 3.993262 4.118937 9 C 3.165779 2.992187 2.268424 2.840100 3.922678 10 H 3.993254 3.692289 2.509310 3.489579 4.861459 11 H 3.381066 3.809502 1.087502 2.140968 4.264626 12 H 2.140970 1.087502 3.809501 3.381067 2.463961 13 C 2.915442 2.559532 1.515072 2.512666 4.001139 14 H 3.848906 3.328376 2.158446 3.393574 4.929279 15 H 3.462926 3.272935 2.115087 2.964277 4.499018 16 C 2.512671 1.515072 2.559531 2.915448 3.484379 17 H 3.393570 2.158447 3.328350 3.848894 4.296869 18 H 2.964308 2.115087 3.272962 3.462966 3.817189 19 C 2.989230 2.872470 3.806260 3.484165 3.134131 20 C 3.484159 3.806282 2.872378 2.989166 3.935935 21 O 3.267670 3.645961 3.645905 3.267638 3.361377 22 O 3.563279 3.375215 4.862114 4.357660 3.407088 23 O 4.357630 4.862114 3.375092 3.563186 4.768760 6 7 8 9 10 6 H 0.000000 7 C 3.922671 0.000000 8 H 4.861456 1.081681 0.000000 9 C 3.453502 1.393997 2.216863 0.000000 10 H 4.118913 2.216856 2.686111 1.081681 0.000000 11 H 2.463961 3.724704 4.466955 2.658914 2.616066 12 H 4.264627 2.658986 2.616129 3.724730 4.466964 13 C 3.484374 3.182962 3.444370 2.821154 2.770892 14 H 4.296871 3.335063 3.439393 2.801093 2.348591 15 H 3.817158 4.256215 4.495285 3.864054 3.751203 16 C 4.001146 2.821184 2.770934 3.182932 3.444320 17 H 4.929265 2.801091 2.348609 3.335006 3.439312 18 H 4.499064 3.864090 3.751240 4.256190 4.495233 19 C 3.935921 1.479486 2.227154 2.317802 3.330795 20 C 3.134054 2.317804 3.330804 1.479489 2.227161 21 O 3.361324 2.321733 3.312600 2.321733 3.312598 22 O 4.768765 2.440347 2.823983 3.493848 4.474518 23 O 3.406975 3.493850 4.474528 2.440349 2.823992 11 12 13 14 15 11 H 0.000000 12 H 4.880572 0.000000 13 C 2.225945 3.543988 0.000000 14 H 2.512033 4.216794 1.095135 0.000000 15 H 2.587946 4.224414 1.098032 1.747939 0.000000 16 C 3.543986 2.225944 1.558222 2.204913 2.182890 17 H 4.216766 2.512040 2.204912 2.350320 2.902415 18 H 4.224439 2.587936 2.182890 2.902394 2.284228 19 C 4.486875 2.997888 4.368558 4.689820 5.374675 20 C 2.997770 4.486918 3.940260 4.077615 4.865232 21 O 4.048305 4.048387 4.633988 4.958714 5.573640 22 O 5.616825 3.108279 5.316739 5.695670 6.286238 23 O 3.108113 5.616851 4.612904 4.679693 5.410342 16 17 18 19 20 16 C 0.000000 17 H 1.095134 0.000000 18 H 1.098032 1.747936 0.000000 19 C 3.940307 4.077631 4.865297 0.000000 20 C 4.368532 4.689774 5.374661 2.283598 0.000000 21 O 4.634000 4.958702 5.573672 1.400045 1.400041 22 O 4.612986 4.679745 5.410452 1.201739 3.418400 23 O 5.316688 5.695605 6.286194 3.418402 1.201739 21 22 23 21 O 0.000000 22 O 2.275272 0.000000 23 O 2.275271 4.484717 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.933148 -0.701545 1.460853 2 6 0 1.310596 -1.365597 0.298021 3 6 0 1.310569 1.365566 0.297981 4 6 0 0.933135 0.701541 1.460834 5 1 0 0.426795 -1.241237 2.256606 6 1 0 0.426771 1.241246 2.256573 7 6 0 -0.381807 -0.697015 -1.056536 8 1 0 -0.005678 -1.343088 -1.838297 9 6 0 -0.381773 0.696982 -1.056539 10 1 0 -0.005624 1.343024 -1.838317 11 1 0 1.157861 2.440270 0.231986 12 1 0 1.157900 -2.440303 0.232050 13 6 0 2.397544 0.779094 -0.579504 14 1 0 2.324590 1.175143 -1.597907 15 1 0 3.356951 1.142096 -0.187790 16 6 0 2.397541 -0.779128 -0.579503 17 1 0 2.324554 -1.175177 -1.597901 18 1 0 3.356962 -1.142132 -0.187822 19 6 0 -1.508298 -1.141786 -0.206787 20 6 0 -1.508243 1.141811 -0.206785 21 8 0 -2.069005 0.000028 0.378016 22 8 0 -1.936528 -2.242334 0.015902 23 8 0 -1.936410 2.242383 0.015908 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2240484 0.8479355 0.6468275 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.3988526593 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= 215 RedAO= T EigKep= 8.24D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Thursday\SDATS_endo_hessian_DFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000040 -0.000435 -0.000018 Ang= -0.05 deg. 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) = -612.683396571 A.U. after 9 cycles NFock= 9 Conv=0.58D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000013388 -0.000006906 -0.000006229 2 6 0.000005608 0.000003377 0.000017385 3 6 0.000006759 -0.000002883 0.000017410 4 6 0.000013653 0.000006300 -0.000005098 5 1 0.000016086 0.000005627 -0.000005982 6 1 0.000016141 -0.000005778 -0.000006243 7 6 -0.000010975 0.000020940 -0.000001789 8 1 0.000001951 0.000006262 0.000013987 9 6 -0.000010921 -0.000020523 -0.000002623 10 1 0.000001029 -0.000005774 0.000014136 11 1 -0.000001232 -0.000009900 -0.000003479 12 1 -0.000001430 0.000009802 -0.000003492 13 6 0.000003062 0.000009421 -0.000021017 14 1 -0.000011068 -0.000005740 0.000002940 15 1 -0.000007386 -0.000003798 -0.000010722 16 6 0.000003006 -0.000009313 -0.000020864 17 1 -0.000011407 0.000005222 0.000002643 18 1 -0.000007457 0.000003937 -0.000010636 19 6 -0.000003367 -0.000017797 0.000014875 20 6 -0.000004640 0.000017153 0.000013508 21 8 -0.000009192 0.000000080 -0.000007592 22 8 -0.000000656 0.000007009 0.000004488 23 8 -0.000000953 -0.000006718 0.000004394 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021017 RMS 0.000009910 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000017666 RMS 0.000005329 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 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.01796 0.00103 0.00231 0.00633 0.00855 Eigenvalues --- 0.01016 0.01128 0.01407 0.01542 0.01550 Eigenvalues --- 0.01749 0.01779 0.01865 0.02024 0.02606 Eigenvalues --- 0.02671 0.02817 0.03322 0.03538 0.03976 Eigenvalues --- 0.04086 0.04218 0.04475 0.04506 0.04753 Eigenvalues --- 0.04832 0.05616 0.05831 0.06827 0.07155 Eigenvalues --- 0.07180 0.09227 0.10883 0.11787 0.12180 Eigenvalues --- 0.12970 0.13546 0.15079 0.17779 0.21489 Eigenvalues --- 0.21737 0.23585 0.24584 0.26179 0.27689 Eigenvalues --- 0.29663 0.32643 0.32712 0.34554 0.35366 Eigenvalues --- 0.35441 0.35945 0.38579 0.38751 0.38797 Eigenvalues --- 0.38942 0.39178 0.39281 0.45140 0.46207 Eigenvalues --- 0.46734 0.97002 0.97811 Eigenvectors required to have negative eigenvalues: R8 R4 D33 D3 D20 1 0.51550 0.51372 0.15453 -0.15415 0.14660 D46 D63 D61 D6 D34 1 -0.14610 -0.13933 0.13790 -0.13762 0.13745 RFO step: Lambda0=3.475748864D-09 Lambda=-8.68036942D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00024096 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62910 -0.00002 0.00000 -0.00003 -0.00003 2.62907 R2 2.65145 -0.00001 0.00000 -0.00001 -0.00001 2.65144 R3 2.05354 -0.00001 0.00000 -0.00002 -0.00002 2.05351 R4 4.28683 0.00001 0.00000 -0.00010 -0.00010 4.28673 R5 2.05508 -0.00001 0.00000 -0.00002 -0.00002 2.05506 R6 2.86307 0.00000 0.00000 0.00001 0.00001 2.86308 R7 2.62911 -0.00002 0.00000 -0.00004 -0.00004 2.62907 R8 4.28670 0.00002 0.00000 0.00004 0.00004 4.28674 R9 2.05508 -0.00001 0.00000 -0.00002 -0.00002 2.05506 R10 2.86307 0.00000 0.00000 0.00000 0.00000 2.86308 R11 2.05354 -0.00001 0.00000 -0.00002 -0.00002 2.05351 R12 2.04408 -0.00001 0.00000 -0.00002 -0.00002 2.04406 R13 2.63427 -0.00001 0.00000 -0.00004 -0.00004 2.63423 R14 2.79582 0.00001 0.00000 0.00002 0.00002 2.79585 R15 4.43823 -0.00001 0.00000 -0.00086 -0.00086 4.43736 R16 2.04408 -0.00001 0.00000 -0.00003 -0.00003 2.04405 R17 2.79583 0.00001 0.00000 0.00001 0.00001 2.79584 R18 4.43819 -0.00001 0.00000 -0.00084 -0.00084 4.43736 R19 2.06950 -0.00001 0.00000 -0.00003 -0.00003 2.06947 R20 2.07498 -0.00001 0.00000 -0.00002 -0.00002 2.07496 R21 2.94461 -0.00001 0.00000 0.00001 0.00001 2.94462 R22 2.06950 -0.00001 0.00000 -0.00003 -0.00003 2.06947 R23 2.07498 -0.00001 0.00000 -0.00002 -0.00002 2.07496 R24 2.64570 0.00000 0.00000 0.00000 0.00000 2.64570 R25 2.27096 -0.00001 0.00000 -0.00001 -0.00001 2.27095 R26 2.64569 0.00000 0.00000 0.00001 0.00001 2.64570 R27 2.27096 -0.00001 0.00000 -0.00001 -0.00001 2.27095 A1 2.06837 0.00000 0.00000 0.00000 0.00000 2.06837 A2 2.09603 0.00000 0.00000 0.00000 0.00000 2.09603 A3 2.09053 0.00000 0.00000 0.00000 0.00000 2.09053 A4 1.72744 0.00001 0.00000 0.00008 0.00008 1.72752 A5 2.07635 0.00000 0.00000 0.00000 0.00000 2.07636 A6 2.08745 0.00000 0.00000 0.00000 0.00000 2.08746 A7 1.72165 0.00000 0.00000 -0.00002 -0.00002 1.72163 A8 1.64616 0.00000 0.00000 -0.00007 -0.00007 1.64609 A9 2.03547 0.00000 0.00000 0.00000 0.00000 2.03547 A10 1.72746 0.00001 0.00000 0.00007 0.00007 1.72752 A11 2.07635 0.00000 0.00000 0.00001 0.00001 2.07636 A12 2.08744 0.00000 0.00000 0.00001 0.00001 2.08745 A13 1.72164 0.00000 0.00000 -0.00002 -0.00002 1.72162 A14 1.64619 0.00000 0.00000 -0.00010 -0.00010 1.64609 A15 2.03547 0.00000 0.00000 0.00000 0.00000 2.03548 A16 2.06837 0.00000 0.00000 0.00000 0.00000 2.06837 A17 2.09053 0.00000 0.00000 0.00000 0.00000 2.09053 A18 2.09603 0.00000 0.00000 0.00000 0.00000 2.09603 A19 1.56689 -0.00001 0.00000 -0.00021 -0.00021 1.56669 A20 1.86995 0.00000 0.00000 0.00002 0.00002 1.86997 A21 1.70771 0.00001 0.00000 0.00040 0.00040 1.70811 A22 2.21090 0.00000 0.00000 -0.00006 -0.00006 2.21084 A23 2.09475 0.00000 0.00000 -0.00003 -0.00003 2.09472 A24 1.87617 0.00000 0.00000 0.00001 0.00001 1.87617 A25 1.80116 0.00001 0.00000 0.00029 0.00029 1.80144 A26 1.86999 0.00000 0.00000 -0.00001 -0.00001 1.86998 A27 1.56690 -0.00001 0.00000 -0.00020 -0.00020 1.56669 A28 1.70768 0.00001 0.00000 0.00039 0.00039 1.70807 A29 2.21088 0.00000 0.00000 -0.00005 -0.00005 2.21084 A30 1.87616 0.00000 0.00000 0.00001 0.00001 1.87618 A31 2.09475 0.00000 0.00000 -0.00002 -0.00002 2.09473 A32 1.80118 0.00001 0.00000 0.00032 0.00032 1.80149 A33 1.92923 0.00000 0.00000 0.00001 0.00001 1.92924 A34 1.86741 0.00000 0.00000 -0.00001 -0.00001 1.86740 A35 1.96827 0.00000 0.00000 -0.00001 -0.00001 1.96826 A36 1.84460 0.00000 0.00000 0.00002 0.00002 1.84463 A37 1.94083 0.00000 0.00000 0.00001 0.00001 1.94083 A38 1.90773 0.00000 0.00000 -0.00002 -0.00002 1.90771 A39 1.75904 0.00000 0.00000 0.00002 0.00002 1.75906 A40 1.96827 0.00000 0.00000 -0.00001 -0.00001 1.96826 A41 1.92923 0.00000 0.00000 0.00001 0.00001 1.92924 A42 1.86741 0.00000 0.00000 -0.00001 -0.00001 1.86740 A43 1.94083 0.00000 0.00000 0.00000 0.00000 1.94083 A44 1.90773 0.00000 0.00000 -0.00002 -0.00002 1.90771 A45 1.84460 0.00000 0.00000 0.00003 0.00003 1.84462 A46 1.75907 0.00000 0.00000 0.00002 0.00002 1.75909 A47 1.87514 0.00000 0.00000 0.00000 0.00000 1.87515 A48 2.28242 0.00000 0.00000 -0.00001 -0.00001 2.28241 A49 2.12559 0.00000 0.00000 0.00001 0.00001 2.12560 A50 1.87514 0.00000 0.00000 0.00000 0.00000 1.87514 A51 2.28242 0.00000 0.00000 0.00000 0.00000 2.28241 A52 2.12559 0.00000 0.00000 0.00000 0.00000 2.12559 A53 1.90734 0.00000 0.00000 0.00002 0.00002 1.90736 D1 -1.13145 0.00000 0.00000 0.00005 0.00005 -1.13140 D2 -2.96663 0.00000 0.00000 0.00002 0.00002 -2.96661 D3 0.61770 0.00000 0.00000 0.00001 0.00001 0.61771 D4 1.75648 0.00000 0.00000 0.00008 0.00008 1.75656 D5 -0.07871 0.00000 0.00000 0.00006 0.00006 -0.07865 D6 -2.77756 0.00000 0.00000 0.00004 0.00004 -2.77752 D7 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00001 D8 2.88874 0.00000 0.00000 0.00003 0.00003 2.88877 D9 -2.88874 0.00000 0.00000 -0.00005 -0.00005 -2.88879 D10 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 D11 -3.05556 0.00000 0.00000 -0.00015 -0.00015 -3.05571 D12 0.98318 0.00000 0.00000 -0.00001 -0.00001 0.98317 D13 -0.95597 -0.00001 0.00000 -0.00018 -0.00018 -0.95615 D14 -0.93799 0.00000 0.00000 -0.00013 -0.00013 -0.93812 D15 3.10076 0.00000 0.00000 0.00001 0.00001 3.10076 D16 1.16161 -0.00001 0.00000 -0.00016 -0.00016 1.16144 D17 1.11763 0.00000 0.00000 -0.00015 -0.00015 1.11748 D18 -1.12681 0.00000 0.00000 -0.00001 -0.00001 -1.12683 D19 -3.06596 -0.00001 0.00000 -0.00018 -0.00018 -3.06614 D20 -0.58470 0.00000 0.00000 0.00001 0.00001 -0.58469 D21 -2.76946 0.00000 0.00000 0.00000 0.00000 -2.76946 D22 1.51343 0.00000 0.00000 -0.00003 -0.00003 1.51340 D23 1.21082 0.00000 0.00000 0.00006 0.00006 1.21087 D24 -0.97394 0.00000 0.00000 0.00005 0.00005 -0.97389 D25 -2.97424 0.00000 0.00000 0.00002 0.00002 -2.97422 D26 2.98955 0.00000 0.00000 -0.00001 -0.00001 2.98954 D27 0.80479 0.00000 0.00000 -0.00001 -0.00001 0.80477 D28 -1.19551 0.00000 0.00000 -0.00004 -0.00004 -1.19556 D29 1.13146 0.00000 0.00000 -0.00006 -0.00006 1.13140 D30 -1.75646 0.00000 0.00000 -0.00011 -0.00011 -1.75657 D31 2.96665 0.00000 0.00000 -0.00004 -0.00004 2.96661 D32 0.07872 0.00000 0.00000 -0.00009 -0.00009 0.07864 D33 -0.61772 0.00000 0.00000 0.00001 0.00001 -0.61771 D34 2.77755 0.00000 0.00000 -0.00004 -0.00004 2.77751 D35 -0.98316 0.00000 0.00000 0.00007 0.00007 -0.98309 D36 3.05559 0.00000 0.00000 0.00020 0.00020 3.05579 D37 0.95599 0.00001 0.00000 0.00023 0.00023 0.95622 D38 -3.10073 0.00000 0.00000 0.00005 0.00005 -3.10068 D39 0.93802 0.00000 0.00000 0.00018 0.00018 0.93820 D40 -1.16158 0.00001 0.00000 0.00021 0.00021 -1.16137 D41 1.12683 0.00000 0.00000 0.00007 0.00007 1.12690 D42 -1.11760 0.00000 0.00000 0.00020 0.00020 -1.11740 D43 3.06598 0.00001 0.00000 0.00023 0.00023 3.06621 D44 2.76951 0.00000 0.00000 0.00001 0.00001 2.76952 D45 -1.51337 0.00000 0.00000 0.00004 0.00004 -1.51333 D46 0.58476 0.00000 0.00000 0.00000 0.00000 0.58476 D47 0.97396 0.00000 0.00000 -0.00001 -0.00001 0.97395 D48 2.97427 0.00000 0.00000 0.00002 0.00002 2.97428 D49 -1.21079 0.00000 0.00000 -0.00002 -0.00002 -1.21081 D50 -0.80476 0.00000 0.00000 0.00006 0.00006 -0.80471 D51 1.19554 0.00000 0.00000 0.00009 0.00009 1.19563 D52 -2.98952 0.00000 0.00000 0.00005 0.00005 -2.98947 D53 -0.64264 0.00000 0.00000 -0.00006 -0.00006 -0.64270 D54 1.30131 0.00000 0.00000 -0.00022 -0.00022 1.30109 D55 -2.36944 -0.00001 0.00000 -0.00040 -0.00040 -2.36984 D56 -0.00001 0.00000 0.00000 -0.00003 -0.00003 -0.00004 D57 1.79733 -0.00001 0.00000 -0.00034 -0.00034 1.79699 D58 -1.82035 -0.00001 0.00000 -0.00046 -0.00046 -1.82082 D59 -1.79732 0.00001 0.00000 0.00026 0.00026 -1.79706 D60 0.00002 0.00000 0.00000 -0.00005 -0.00005 -0.00003 D61 2.66553 -0.00001 0.00000 -0.00018 -0.00018 2.66535 D62 1.82034 0.00001 0.00000 0.00043 0.00043 1.82077 D63 -2.66550 0.00000 0.00000 0.00012 0.00012 -2.66538 D64 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D65 1.83722 0.00001 0.00000 0.00033 0.00033 1.83755 D66 -1.29562 0.00000 0.00000 0.00022 0.00022 -1.29541 D67 -2.80004 0.00001 0.00000 0.00031 0.00031 -2.79972 D68 0.35030 0.00000 0.00000 0.00020 0.00020 0.35050 D69 -0.09687 0.00000 0.00000 0.00015 0.00015 -0.09672 D70 3.05347 0.00000 0.00000 0.00003 0.00003 3.05351 D71 0.32059 0.00000 0.00000 0.00006 0.00006 0.32065 D72 0.64262 0.00000 0.00000 0.00001 0.00001 0.64263 D73 -1.30137 0.00001 0.00000 0.00020 0.00020 -1.30117 D74 2.36940 0.00001 0.00000 0.00034 0.00034 2.36973 D75 -1.83726 -0.00001 0.00000 -0.00028 -0.00028 -1.83754 D76 1.29557 0.00000 0.00000 -0.00016 -0.00016 1.29542 D77 0.09686 0.00000 0.00000 -0.00014 -0.00014 0.09672 D78 -3.05349 0.00000 0.00000 -0.00002 -0.00002 -3.05350 D79 2.80001 -0.00001 0.00000 -0.00026 -0.00026 2.79975 D80 -0.35034 0.00000 0.00000 -0.00014 -0.00014 -0.35048 D81 -0.32055 0.00000 0.00000 0.00003 0.00003 -0.32052 D82 -0.62528 0.00000 0.00000 -0.00006 -0.00006 -0.62534 D83 -2.63991 0.00000 0.00000 -0.00007 -0.00007 -2.63998 D84 1.57495 0.00000 0.00000 -0.00006 -0.00006 1.57488 D85 -0.00004 0.00000 0.00000 -0.00001 -0.00001 -0.00004 D86 2.17841 0.00000 0.00000 0.00000 0.00000 2.17841 D87 -2.07484 0.00000 0.00000 0.00002 0.00002 -2.07482 D88 -2.17848 0.00000 0.00000 -0.00002 -0.00002 -2.17850 D89 -0.00003 0.00000 0.00000 -0.00001 -0.00001 -0.00004 D90 2.02990 0.00000 0.00000 0.00001 0.00001 2.02992 D91 2.07477 0.00000 0.00000 -0.00004 -0.00004 2.07472 D92 -2.02997 0.00000 0.00000 -0.00003 -0.00003 -2.03001 D93 -0.00004 0.00000 0.00000 -0.00001 -0.00001 -0.00005 D94 0.62527 0.00000 0.00000 -0.00002 -0.00002 0.62526 D95 -1.57495 0.00000 0.00000 -0.00001 -0.00001 -1.57497 D96 2.63990 0.00000 0.00000 -0.00001 -0.00001 2.63989 D97 0.16008 -0.00001 0.00000 -0.00024 -0.00024 0.15984 D98 -2.98931 0.00000 0.00000 -0.00014 -0.00014 -2.98945 D99 -0.16008 0.00001 0.00000 0.00024 0.00024 -0.15984 D100 2.98932 0.00000 0.00000 0.00013 0.00013 2.98944 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001207 0.001800 YES RMS Displacement 0.000241 0.001200 YES Predicted change in Energy=-4.166400D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3913 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4031 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0867 -DE/DX = 0.0 ! ! R4 R(2,7) 2.2685 -DE/DX = 0.0 ! ! R5 R(2,12) 1.0875 -DE/DX = 0.0 ! ! R6 R(2,16) 1.5151 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3913 -DE/DX = 0.0 ! ! R8 R(3,9) 2.2684 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0875 -DE/DX = 0.0 ! ! R10 R(3,13) 1.5151 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0867 -DE/DX = 0.0 ! ! R12 R(7,8) 1.0817 -DE/DX = 0.0 ! ! R13 R(7,9) 1.394 -DE/DX = 0.0 ! ! R14 R(7,19) 1.4795 -DE/DX = 0.0 ! ! R15 R(8,17) 2.3486 -DE/DX = 0.0 ! ! R16 R(9,10) 1.0817 -DE/DX = 0.0 ! ! R17 R(9,20) 1.4795 -DE/DX = 0.0 ! ! R18 R(10,14) 2.3486 -DE/DX = 0.0 ! ! R19 R(13,14) 1.0951 -DE/DX = 0.0 ! ! R20 R(13,15) 1.098 -DE/DX = 0.0 ! ! R21 R(13,16) 1.5582 -DE/DX = 0.0 ! ! R22 R(16,17) 1.0951 -DE/DX = 0.0 ! ! R23 R(16,18) 1.098 -DE/DX = 0.0 ! ! R24 R(19,21) 1.4 -DE/DX = 0.0 ! ! R25 R(19,22) 1.2017 -DE/DX = 0.0 ! ! R26 R(20,21) 1.4 -DE/DX = 0.0 ! ! R27 R(20,23) 1.2017 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.5088 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.0934 -DE/DX = 0.0 ! ! A3 A(4,1,5) 119.7784 -DE/DX = 0.0 ! ! A4 A(1,2,7) 98.975 -DE/DX = 0.0 ! ! A5 A(1,2,12) 118.9663 -DE/DX = 0.0 ! ! A6 A(1,2,16) 119.6022 -DE/DX = 0.0 ! ! A7 A(7,2,12) 98.6433 -DE/DX = 0.0 ! ! A8 A(7,2,16) 94.3183 -DE/DX = 0.0 ! ! A9 A(12,2,16) 116.6239 -DE/DX = 0.0 ! ! A10 A(4,3,9) 98.9761 -DE/DX = 0.0 ! ! A11 A(4,3,11) 118.9661 -DE/DX = 0.0 ! ! A12 A(4,3,13) 119.6016 -DE/DX = 0.0 ! ! A13 A(9,3,11) 98.6426 -DE/DX = 0.0 ! ! A14 A(9,3,13) 94.3195 -DE/DX = 0.0 ! ! A15 A(11,3,13) 116.6239 -DE/DX = 0.0 ! ! A16 A(1,4,3) 118.5086 -DE/DX = 0.0 ! ! A17 A(1,4,6) 119.7784 -DE/DX = 0.0 ! ! A18 A(3,4,6) 120.0935 -DE/DX = 0.0 ! ! A19 A(2,7,8) 89.7764 -DE/DX = 0.0 ! ! A20 A(2,7,9) 107.14 -DE/DX = 0.0 ! ! A21 A(2,7,19) 97.8446 -DE/DX = 0.0 ! ! A22 A(8,7,9) 126.6751 -DE/DX = 0.0 ! ! A23 A(8,7,19) 120.0201 -DE/DX = 0.0 ! ! A24 A(9,7,19) 107.4963 -DE/DX = 0.0 ! ! A25 A(7,8,17) 103.1986 -DE/DX = 0.0 ! ! A26 A(3,9,7) 107.1427 -DE/DX = 0.0 ! ! A27 A(3,9,10) 89.7765 -DE/DX = 0.0 ! ! A28 A(3,9,20) 97.8428 -DE/DX = 0.0 ! ! A29 A(7,9,10) 126.6743 -DE/DX = 0.0 ! ! A30 A(7,9,20) 107.4963 -DE/DX = 0.0 ! ! A31 A(10,9,20) 120.0204 -DE/DX = 0.0 ! ! A32 A(9,10,14) 103.1999 -DE/DX = 0.0 ! ! A33 A(3,13,14) 110.5367 -DE/DX = 0.0 ! ! A34 A(3,13,15) 106.9946 -DE/DX = 0.0 ! ! A35 A(3,13,16) 112.7735 -DE/DX = 0.0 ! ! A36 A(14,13,15) 105.6878 -DE/DX = 0.0 ! ! A37 A(14,13,16) 111.2012 -DE/DX = 0.0 ! ! A38 A(15,13,16) 109.3048 -DE/DX = 0.0 ! ! A39 A(10,14,13) 100.7857 -DE/DX = 0.0 ! ! A40 A(2,16,13) 112.7737 -DE/DX = 0.0 ! ! A41 A(2,16,17) 110.5369 -DE/DX = 0.0 ! ! A42 A(2,16,18) 106.9946 -DE/DX = 0.0 ! ! A43 A(13,16,17) 111.2012 -DE/DX = 0.0 ! ! A44 A(13,16,18) 109.3048 -DE/DX = 0.0 ! ! A45 A(17,16,18) 105.6876 -DE/DX = 0.0 ! ! A46 A(8,17,16) 100.7874 -DE/DX = 0.0 ! ! A47 A(7,19,21) 107.4378 -DE/DX = 0.0 ! ! A48 A(7,19,22) 130.773 -DE/DX = 0.0 ! ! A49 A(21,19,22) 121.7873 -DE/DX = 0.0 ! ! A50 A(9,20,21) 107.4378 -DE/DX = 0.0 ! ! A51 A(9,20,23) 130.7728 -DE/DX = 0.0 ! ! A52 A(21,20,23) 121.7875 -DE/DX = 0.0 ! ! A53 A(19,21,20) 109.2827 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -64.827 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) -169.9756 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) 35.3914 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 100.6388 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) -4.5098 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) -159.1427 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0001 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) 165.5128 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -165.5127 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) 0.0 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) -175.0709 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) 56.3322 -DE/DX = 0.0 ! ! D13 D(1,2,7,19) -54.773 -DE/DX = 0.0 ! ! D14 D(12,2,7,8) -53.7428 -DE/DX = 0.0 ! ! D15 D(12,2,7,9) 177.6603 -DE/DX = 0.0 ! ! D16 D(12,2,7,19) 66.5552 -DE/DX = 0.0 ! ! D17 D(16,2,7,8) 64.0354 -DE/DX = 0.0 ! ! D18 D(16,2,7,9) -64.5616 -DE/DX = 0.0 ! ! D19 D(16,2,7,19) -175.6667 -DE/DX = 0.0 ! ! D20 D(1,2,16,13) -33.5008 -DE/DX = 0.0 ! ! D21 D(1,2,16,17) -158.6783 -DE/DX = 0.0 ! ! D22 D(1,2,16,18) 86.7129 -DE/DX = 0.0 ! ! D23 D(7,2,16,13) 69.3747 -DE/DX = 0.0 ! ! D24 D(7,2,16,17) -55.8028 -DE/DX = 0.0 ! ! D25 D(7,2,16,18) -170.4116 -DE/DX = 0.0 ! ! D26 D(12,2,16,13) 171.2884 -DE/DX = 0.0 ! ! D27 D(12,2,16,17) 46.1108 -DE/DX = 0.0 ! ! D28 D(12,2,16,18) -68.4979 -DE/DX = 0.0 ! ! D29 D(9,3,4,1) 64.8278 -DE/DX = 0.0 ! ! D30 D(9,3,4,6) -100.6379 -DE/DX = 0.0 ! ! D31 D(11,3,4,1) 169.9763 -DE/DX = 0.0 ! ! D32 D(11,3,4,6) 4.5106 -DE/DX = 0.0 ! ! D33 D(13,3,4,1) -35.3927 -DE/DX = 0.0 ! ! D34 D(13,3,4,6) 159.1416 -DE/DX = 0.0 ! ! D35 D(4,3,9,7) -56.3309 -DE/DX = 0.0 ! ! D36 D(4,3,9,10) 175.0723 -DE/DX = 0.0 ! ! D37 D(4,3,9,20) 54.7742 -DE/DX = 0.0 ! ! D38 D(11,3,9,7) -177.6589 -DE/DX = 0.0 ! ! D39 D(11,3,9,10) 53.7443 -DE/DX = 0.0 ! ! D40 D(11,3,9,20) -66.5538 -DE/DX = 0.0 ! ! D41 D(13,3,9,7) 64.5628 -DE/DX = 0.0 ! ! D42 D(13,3,9,10) -64.034 -DE/DX = 0.0 ! ! D43 D(13,3,9,20) 175.6679 -DE/DX = 0.0 ! ! D44 D(4,3,13,14) 158.6814 -DE/DX = 0.0 ! ! D45 D(4,3,13,15) -86.7096 -DE/DX = 0.0 ! ! D46 D(4,3,13,16) 33.504 -DE/DX = 0.0 ! ! D47 D(9,3,13,14) 55.804 -DE/DX = 0.0 ! ! D48 D(9,3,13,15) 170.413 -DE/DX = 0.0 ! ! D49 D(9,3,13,16) -69.3734 -DE/DX = 0.0 ! ! D50 D(11,3,13,14) -46.1096 -DE/DX = 0.0 ! ! D51 D(11,3,13,15) 68.4994 -DE/DX = 0.0 ! ! D52 D(11,3,13,16) -171.287 -DE/DX = 0.0 ! ! D53 D(2,7,8,17) -36.8203 -DE/DX = 0.0 ! ! D54 D(9,7,8,17) 74.5594 -DE/DX = 0.0 ! ! D55 D(19,7,8,17) -135.7591 -DE/DX = 0.0 ! ! D56 D(2,7,9,3) -0.0008 -DE/DX = 0.0 ! ! D57 D(2,7,9,10) 102.9792 -DE/DX = 0.0 ! ! D58 D(2,7,9,20) -104.2985 -DE/DX = 0.0 ! ! D59 D(8,7,9,3) -102.9789 -DE/DX = 0.0 ! ! D60 D(8,7,9,10) 0.0011 -DE/DX = 0.0 ! ! D61 D(8,7,9,20) 152.7234 -DE/DX = 0.0 ! ! D62 D(19,7,9,3) 104.2979 -DE/DX = 0.0 ! ! D63 D(19,7,9,10) -152.7221 -DE/DX = 0.0 ! ! D64 D(19,7,9,20) 0.0002 -DE/DX = 0.0 ! ! D65 D(2,7,19,21) 105.265 -DE/DX = 0.0 ! ! D66 D(2,7,19,22) -74.2338 -DE/DX = 0.0 ! ! D67 D(8,7,19,21) -160.4304 -DE/DX = 0.0 ! ! D68 D(8,7,19,22) 20.0709 -DE/DX = 0.0 ! ! D69 D(9,7,19,21) -5.5502 -DE/DX = 0.0 ! ! D70 D(9,7,19,22) 174.9511 -DE/DX = 0.0 ! ! D71 D(7,8,17,16) 18.3683 -DE/DX = 0.0 ! ! D72 D(3,9,10,14) 36.8196 -DE/DX = 0.0 ! ! D73 D(7,9,10,14) -74.5633 -DE/DX = 0.0 ! ! D74 D(20,9,10,14) 135.7564 -DE/DX = 0.0 ! ! D75 D(3,9,20,21) -105.2674 -DE/DX = 0.0 ! ! D76 D(3,9,20,23) 74.2309 -DE/DX = 0.0 ! ! D77 D(7,9,20,21) 5.5499 -DE/DX = 0.0 ! ! D78 D(7,9,20,23) -174.9518 -DE/DX = 0.0 ! ! D79 D(10,9,20,21) 160.4289 -DE/DX = 0.0 ! ! D80 D(10,9,20,23) -20.0728 -DE/DX = 0.0 ! ! D81 D(9,10,14,13) -18.3661 -DE/DX = 0.0 ! ! D82 D(3,13,14,10) -35.8256 -DE/DX = 0.0 ! ! D83 D(15,13,14,10) -151.2556 -DE/DX = 0.0 ! ! D84 D(16,13,14,10) 90.2379 -DE/DX = 0.0 ! ! D85 D(3,13,16,2) -0.002 -DE/DX = 0.0 ! ! D86 D(3,13,16,17) 124.8138 -DE/DX = 0.0 ! ! D87 D(3,13,16,18) -118.8795 -DE/DX = 0.0 ! ! D88 D(14,13,16,2) -124.8176 -DE/DX = 0.0 ! ! D89 D(14,13,16,17) -0.0018 -DE/DX = 0.0 ! ! D90 D(14,13,16,18) 116.305 -DE/DX = 0.0 ! ! D91 D(15,13,16,2) 118.8754 -DE/DX = 0.0 ! ! D92 D(15,13,16,17) -116.3089 -DE/DX = 0.0 ! ! D93 D(15,13,16,18) -0.0021 -DE/DX = 0.0 ! ! D94 D(2,16,17,8) 35.8255 -DE/DX = 0.0 ! ! D95 D(13,16,17,8) -90.2382 -DE/DX = 0.0 ! ! D96 D(18,16,17,8) 151.2554 -DE/DX = 0.0 ! ! D97 D(7,19,21,20) 9.1718 -DE/DX = 0.0 ! ! D98 D(22,19,21,20) -171.2748 -DE/DX = 0.0 ! ! D99 D(9,20,21,19) -9.1717 -DE/DX = 0.0 ! ! D100 D(23,20,21,19) 171.2753 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.869769 -0.700953 1.478717 2 6 0 1.281848 -1.365712 0.328110 3 6 0 1.282597 1.365451 0.326668 4 6 0 0.870154 0.702133 1.477978 5 1 0 0.339546 -1.240095 2.259149 6 1 0 0.340229 1.242388 2.257843 7 6 0 -0.368839 -0.697381 -1.077103 8 1 0 0.030460 -1.343962 -1.846860 9 6 0 -0.368409 0.696616 -1.077819 10 1 0 0.031277 1.342148 -1.848255 11 1 0 1.132250 2.440160 0.255558 12 1 0 1.130901 -2.440411 0.258124 13 6 0 2.395318 0.778230 -0.517410 14 1 0 2.353155 1.173767 -1.537750 15 1 0 3.342607 1.141178 -0.097189 16 6 0 2.394873 -0.779992 -0.516610 17 1 0 2.352451 -1.176553 -1.536540 18 1 0 3.341970 -1.143049 -0.096050 19 6 0 -1.520516 -1.141408 -0.261408 20 6 0 -1.519812 1.142190 -0.262575 21 8 0 -2.098242 0.000861 0.305672 22 8 0 -1.955566 -2.241724 -0.051142 23 8 0 -1.954174 2.242992 -0.053431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391262 0.000000 3 C 2.401597 2.731163 0.000000 4 C 1.403086 2.401597 1.391264 0.000000 5 H 1.086685 2.152354 3.378268 2.159634 0.000000 6 H 2.159635 3.378269 2.152356 1.086686 2.482483 7 C 2.840137 2.268492 2.992172 3.165783 3.453539 8 H 3.489608 2.509370 3.692288 3.993262 4.118937 9 C 3.165779 2.992187 2.268424 2.840100 3.922678 10 H 3.993254 3.692289 2.509310 3.489579 4.861459 11 H 3.381066 3.809502 1.087502 2.140968 4.264626 12 H 2.140970 1.087502 3.809501 3.381067 2.463961 13 C 2.915442 2.559532 1.515072 2.512666 4.001139 14 H 3.848906 3.328376 2.158446 3.393574 4.929279 15 H 3.462926 3.272935 2.115087 2.964277 4.499018 16 C 2.512671 1.515072 2.559531 2.915448 3.484379 17 H 3.393570 2.158447 3.328350 3.848894 4.296869 18 H 2.964308 2.115087 3.272962 3.462966 3.817189 19 C 2.989230 2.872470 3.806260 3.484165 3.134131 20 C 3.484159 3.806282 2.872378 2.989166 3.935935 21 O 3.267670 3.645961 3.645905 3.267638 3.361377 22 O 3.563279 3.375215 4.862114 4.357660 3.407088 23 O 4.357630 4.862114 3.375092 3.563186 4.768760 6 7 8 9 10 6 H 0.000000 7 C 3.922671 0.000000 8 H 4.861456 1.081681 0.000000 9 C 3.453502 1.393997 2.216863 0.000000 10 H 4.118913 2.216856 2.686111 1.081681 0.000000 11 H 2.463961 3.724704 4.466955 2.658914 2.616066 12 H 4.264627 2.658986 2.616129 3.724730 4.466964 13 C 3.484374 3.182962 3.444370 2.821154 2.770892 14 H 4.296871 3.335063 3.439393 2.801093 2.348591 15 H 3.817158 4.256215 4.495285 3.864054 3.751203 16 C 4.001146 2.821184 2.770934 3.182932 3.444320 17 H 4.929265 2.801091 2.348609 3.335006 3.439312 18 H 4.499064 3.864090 3.751240 4.256190 4.495233 19 C 3.935921 1.479486 2.227154 2.317802 3.330795 20 C 3.134054 2.317804 3.330804 1.479489 2.227161 21 O 3.361324 2.321733 3.312600 2.321733 3.312598 22 O 4.768765 2.440347 2.823983 3.493848 4.474518 23 O 3.406975 3.493850 4.474528 2.440349 2.823992 11 12 13 14 15 11 H 0.000000 12 H 4.880572 0.000000 13 C 2.225945 3.543988 0.000000 14 H 2.512033 4.216794 1.095135 0.000000 15 H 2.587946 4.224414 1.098032 1.747939 0.000000 16 C 3.543986 2.225944 1.558222 2.204913 2.182890 17 H 4.216766 2.512040 2.204912 2.350320 2.902415 18 H 4.224439 2.587936 2.182890 2.902394 2.284228 19 C 4.486875 2.997888 4.368558 4.689820 5.374675 20 C 2.997770 4.486918 3.940260 4.077615 4.865232 21 O 4.048305 4.048387 4.633988 4.958714 5.573640 22 O 5.616825 3.108279 5.316739 5.695670 6.286238 23 O 3.108113 5.616851 4.612904 4.679693 5.410342 16 17 18 19 20 16 C 0.000000 17 H 1.095134 0.000000 18 H 1.098032 1.747936 0.000000 19 C 3.940307 4.077631 4.865297 0.000000 20 C 4.368532 4.689774 5.374661 2.283598 0.000000 21 O 4.634000 4.958702 5.573672 1.400045 1.400041 22 O 4.612986 4.679745 5.410452 1.201739 3.418400 23 O 5.316688 5.695605 6.286194 3.418402 1.201739 21 22 23 21 O 0.000000 22 O 2.275272 0.000000 23 O 2.275271 4.484717 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.933148 -0.701545 1.460853 2 6 0 1.310596 -1.365597 0.298021 3 6 0 1.310569 1.365566 0.297981 4 6 0 0.933135 0.701541 1.460834 5 1 0 0.426795 -1.241237 2.256606 6 1 0 0.426771 1.241246 2.256573 7 6 0 -0.381807 -0.697015 -1.056536 8 1 0 -0.005678 -1.343088 -1.838297 9 6 0 -0.381773 0.696982 -1.056539 10 1 0 -0.005624 1.343024 -1.838317 11 1 0 1.157861 2.440270 0.231986 12 1 0 1.157900 -2.440303 0.232050 13 6 0 2.397544 0.779094 -0.579504 14 1 0 2.324590 1.175143 -1.597907 15 1 0 3.356951 1.142096 -0.187790 16 6 0 2.397541 -0.779128 -0.579503 17 1 0 2.324554 -1.175177 -1.597901 18 1 0 3.356962 -1.142132 -0.187822 19 6 0 -1.508298 -1.141786 -0.206787 20 6 0 -1.508243 1.141811 -0.206785 21 8 0 -2.069005 0.000028 0.378016 22 8 0 -1.936528 -2.242334 0.015902 23 8 0 -1.936410 2.242383 0.015908 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2240484 0.8479355 0.6468275 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.20128 -19.14543 -19.14543 -10.32361 -10.32359 Alpha occ. eigenvalues -- -10.23151 -10.23148 -10.22562 -10.22506 -10.21708 Alpha occ. eigenvalues -- -10.21690 -10.20981 -10.20929 -1.12094 -1.05652 Alpha occ. eigenvalues -- -1.01834 -0.87274 -0.81556 -0.77178 -0.77019 Alpha occ. eigenvalues -- -0.68414 -0.64119 -0.62294 -0.61480 -0.57388 Alpha occ. eigenvalues -- -0.53479 -0.50384 -0.49401 -0.48969 -0.47057 Alpha occ. eigenvalues -- -0.46068 -0.44483 -0.43822 -0.43492 -0.42617 Alpha occ. eigenvalues -- -0.42026 -0.39955 -0.38853 -0.38175 -0.36454 Alpha occ. eigenvalues -- -0.35777 -0.34490 -0.31580 -0.29678 -0.27217 Alpha occ. eigenvalues -- -0.26656 -0.24228 Alpha virt. eigenvalues -- -0.06772 -0.05260 0.01824 0.05336 0.05760 Alpha virt. eigenvalues -- 0.09716 0.10260 0.10576 0.12021 0.13759 Alpha virt. eigenvalues -- 0.14170 0.15261 0.16666 0.17507 0.17707 Alpha virt. eigenvalues -- 0.19838 0.21245 0.22063 0.22442 0.25424 Alpha virt. eigenvalues -- 0.27489 0.27657 0.30575 0.32446 0.38985 Alpha virt. eigenvalues -- 0.39925 0.42227 0.44298 0.45571 0.46120 Alpha virt. eigenvalues -- 0.48477 0.49905 0.52374 0.54085 0.54212 Alpha virt. eigenvalues -- 0.55881 0.56258 0.57120 0.59322 0.61787 Alpha virt. eigenvalues -- 0.62008 0.63280 0.64373 0.65599 0.67825 Alpha virt. eigenvalues -- 0.70068 0.71689 0.72984 0.75264 0.77415 Alpha virt. eigenvalues -- 0.77519 0.78679 0.81831 0.82097 0.82291 Alpha virt. eigenvalues -- 0.82950 0.83574 0.84458 0.85551 0.86019 Alpha virt. eigenvalues -- 0.86569 0.87611 0.89302 0.90769 0.92059 Alpha virt. eigenvalues -- 0.94364 0.94388 0.97265 0.99767 1.03101 Alpha virt. eigenvalues -- 1.04348 1.04433 1.07570 1.07801 1.08167 Alpha virt. eigenvalues -- 1.14977 1.15946 1.18249 1.19679 1.23770 Alpha virt. eigenvalues -- 1.24271 1.31783 1.35112 1.35621 1.37408 Alpha virt. eigenvalues -- 1.38486 1.40376 1.43687 1.45293 1.48598 Alpha virt. eigenvalues -- 1.50207 1.51637 1.52390 1.61583 1.63361 Alpha virt. eigenvalues -- 1.69149 1.71407 1.72027 1.73007 1.76311 Alpha virt. eigenvalues -- 1.77758 1.77919 1.79650 1.80456 1.82037 Alpha virt. eigenvalues -- 1.82444 1.84885 1.85996 1.86523 1.89840 Alpha virt. eigenvalues -- 1.92879 1.95323 1.96031 1.98626 2.01082 Alpha virt. eigenvalues -- 2.04058 2.05347 2.07179 2.08680 2.08812 Alpha virt. eigenvalues -- 2.13532 2.14458 2.22482 2.22564 2.25999 Alpha virt. eigenvalues -- 2.26707 2.29476 2.29544 2.31463 2.37113 Alpha virt. eigenvalues -- 2.37560 2.38758 2.41451 2.42270 2.46729 Alpha virt. eigenvalues -- 2.52128 2.57990 2.58155 2.62357 2.64349 Alpha virt. eigenvalues -- 2.65795 2.67081 2.67366 2.69222 2.69767 Alpha virt. eigenvalues -- 2.72645 2.81360 2.83420 2.89749 2.92084 Alpha virt. eigenvalues -- 2.99343 3.03263 3.08484 3.14577 3.23702 Alpha virt. eigenvalues -- 4.03908 4.09593 4.10942 4.17763 4.30234 Alpha virt. eigenvalues -- 4.34194 4.40756 4.41736 4.50934 4.54869 Alpha virt. eigenvalues -- 4.55470 4.74088 4.93962 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.896064 0.546451 -0.042806 0.512253 0.372197 -0.045384 2 C 0.546451 4.989194 -0.021645 -0.042805 -0.047012 0.005500 3 C -0.042806 -0.021645 4.989212 0.546445 0.005500 -0.047012 4 C 0.512253 -0.042805 0.546445 4.896077 -0.045385 0.372197 5 H 0.372197 -0.047012 0.005500 -0.045385 0.557609 -0.006168 6 H -0.045384 0.005500 -0.047012 0.372197 -0.006168 0.557607 7 C -0.003738 0.100661 -0.018696 -0.030026 0.000664 -0.000077 8 H 0.000293 -0.009864 0.000941 0.000617 -0.000073 0.000007 9 C -0.030025 -0.018694 0.100667 -0.003742 -0.000077 0.000664 10 H 0.000617 0.000941 -0.009866 0.000293 0.000007 -0.000073 11 H 0.006671 0.000227 0.364722 -0.038226 -0.000121 -0.006574 12 H -0.038226 0.364723 0.000227 0.006671 -0.006574 -0.000121 13 C -0.028367 -0.031955 0.372812 -0.031221 -0.000087 0.005056 14 H 0.000743 0.001400 -0.033829 0.003594 0.000012 -0.000151 15 H 0.001667 0.001682 -0.035597 -0.005807 -0.000002 -0.000088 16 C -0.031220 0.372812 -0.031954 -0.028368 0.005056 -0.000087 17 H 0.003594 -0.033828 0.001400 0.000743 -0.000151 0.000012 18 H -0.005807 -0.035597 0.001682 0.001667 -0.000088 -0.000002 19 C -0.002579 -0.005503 0.000235 -0.000916 0.001555 -0.000066 20 C -0.000916 0.000235 -0.005505 -0.002580 -0.000066 0.001555 21 O 0.003601 -0.002035 -0.002035 0.003602 -0.000307 -0.000307 22 O -0.002283 -0.002601 0.000023 0.000145 0.000302 0.000002 23 O 0.000145 0.000023 -0.002602 -0.002284 0.000002 0.000302 7 8 9 10 11 12 1 C -0.003738 0.000293 -0.030025 0.000617 0.006671 -0.038226 2 C 0.100661 -0.009864 -0.018694 0.000941 0.000227 0.364723 3 C -0.018696 0.000941 0.100667 -0.009866 0.364722 0.000227 4 C -0.030026 0.000617 -0.003742 0.000293 -0.038226 0.006671 5 H 0.000664 -0.000073 -0.000077 0.000007 -0.000121 -0.006574 6 H -0.000077 0.000007 0.000664 -0.000073 -0.006574 -0.000121 7 C 5.397085 0.356132 0.368454 -0.030380 0.001416 -0.013639 8 H 0.356132 0.527668 -0.030381 -0.002600 -0.000042 -0.000242 9 C 0.368454 -0.030381 5.397100 0.356132 -0.013642 0.001415 10 H -0.030380 -0.002600 0.356132 0.527667 -0.000242 -0.000042 11 H 0.001416 -0.000042 -0.013642 -0.000242 0.559459 -0.000004 12 H -0.013639 -0.000242 0.001415 -0.000042 -0.000004 0.559461 13 C -0.010352 -0.000387 -0.012744 -0.003134 -0.045637 0.004711 14 H 0.001200 -0.000242 -0.005202 0.004549 -0.001300 -0.000143 15 H 0.000187 0.000014 0.002100 0.000061 -0.000719 -0.000094 16 C -0.012742 -0.003134 -0.010352 -0.000388 0.004711 -0.045638 17 H -0.005202 0.004548 0.001200 -0.000242 -0.000143 -0.001300 18 H 0.002100 0.000061 0.000187 0.000014 -0.000094 -0.000719 19 C 0.325402 -0.026622 -0.030436 0.003712 -0.000021 -0.000207 20 C -0.030437 0.003712 0.325395 -0.026622 -0.000207 -0.000021 21 O -0.099411 0.002655 -0.099411 0.002655 0.000071 0.000071 22 O -0.074191 0.000418 0.003664 -0.000034 0.000000 0.002780 23 O 0.003664 -0.000034 -0.074192 0.000418 0.002781 0.000000 13 14 15 16 17 18 1 C -0.028367 0.000743 0.001667 -0.031220 0.003594 -0.005807 2 C -0.031955 0.001400 0.001682 0.372812 -0.033828 -0.035597 3 C 0.372812 -0.033829 -0.035597 -0.031954 0.001400 0.001682 4 C -0.031221 0.003594 -0.005807 -0.028368 0.000743 0.001667 5 H -0.000087 0.000012 -0.000002 0.005056 -0.000151 -0.000088 6 H 0.005056 -0.000151 -0.000088 -0.000087 0.000012 -0.000002 7 C -0.010352 0.001200 0.000187 -0.012742 -0.005202 0.002100 8 H -0.000387 -0.000242 0.000014 -0.003134 0.004548 0.000061 9 C -0.012744 -0.005202 0.002100 -0.010352 0.001200 0.000187 10 H -0.003134 0.004549 0.000061 -0.000388 -0.000242 0.000014 11 H -0.045637 -0.001300 -0.000719 0.004711 -0.000143 -0.000094 12 H 0.004711 -0.000143 -0.000094 -0.045638 -0.001300 -0.000719 13 C 5.061495 0.364448 0.375134 0.327556 -0.029469 -0.032127 14 H 0.364448 0.587033 -0.037928 -0.029469 -0.009550 0.004233 15 H 0.375134 -0.037928 0.570721 -0.032127 0.004233 -0.011444 16 C 0.327556 -0.029469 -0.032127 5.061496 0.364447 0.375134 17 H -0.029469 -0.009550 0.004233 0.364447 0.587032 -0.037929 18 H -0.032127 0.004233 -0.011444 0.375134 -0.037929 0.570721 19 C 0.000133 -0.000019 0.000002 0.000741 0.000255 -0.000028 20 C 0.000741 0.000255 -0.000028 0.000133 -0.000019 0.000002 21 O -0.000007 0.000000 0.000000 -0.000007 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000089 0.000004 -0.000001 23 O 0.000089 0.000004 -0.000001 0.000000 0.000000 0.000000 19 20 21 22 23 1 C -0.002579 -0.000916 0.003601 -0.002283 0.000145 2 C -0.005503 0.000235 -0.002035 -0.002601 0.000023 3 C 0.000235 -0.005505 -0.002035 0.000023 -0.002602 4 C -0.000916 -0.002580 0.003602 0.000145 -0.002284 5 H 0.001555 -0.000066 -0.000307 0.000302 0.000002 6 H -0.000066 0.001555 -0.000307 0.000002 0.000302 7 C 0.325402 -0.030437 -0.099411 -0.074191 0.003664 8 H -0.026622 0.003712 0.002655 0.000418 -0.000034 9 C -0.030436 0.325395 -0.099411 0.003664 -0.074192 10 H 0.003712 -0.026622 0.002655 -0.000034 0.000418 11 H -0.000021 -0.000207 0.000071 0.000000 0.002781 12 H -0.000207 -0.000021 0.000071 0.002780 0.000000 13 C 0.000133 0.000741 -0.000007 0.000000 0.000089 14 H -0.000019 0.000255 0.000000 0.000000 0.000004 15 H 0.000002 -0.000028 0.000000 0.000000 -0.000001 16 C 0.000741 0.000133 -0.000007 0.000089 0.000000 17 H 0.000255 -0.000019 0.000000 0.000004 0.000000 18 H -0.000028 0.000002 0.000000 -0.000001 0.000000 19 C 4.305817 -0.025526 0.215490 0.610129 0.000059 20 C -0.025526 4.305820 0.215493 0.000059 0.610126 21 O 0.215490 0.215493 8.360781 -0.065071 -0.065071 22 O 0.610129 0.000059 -0.065071 7.984665 -0.000027 23 O 0.000059 0.610126 -0.065071 -0.000027 7.984671 Mulliken charges: 1 1 C -0.112944 2 C -0.132310 3 C -0.132318 4 C -0.112944 5 H 0.163207 6 H 0.163209 7 C -0.228074 8 H 0.176555 9 C -0.228081 10 H 0.176558 11 H 0.166915 12 H 0.166912 13 C -0.286687 14 H 0.150363 15 H 0.168035 16 C -0.286689 17 H 0.150364 18 H 0.168036 19 C 0.628393 20 C 0.628399 21 O -0.470757 22 O -0.458070 23 O -0.458072 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.050263 2 C 0.034602 3 C 0.034597 4 C 0.050265 7 C -0.051519 9 C -0.051523 13 C 0.031711 16 C 0.031711 19 C 0.628393 20 C 0.628399 21 O -0.470757 22 O -0.458070 23 O -0.458072 Electronic spatial extent (au): = 1919.6650 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.9135 Y= -0.0001 Z= -1.5522 Tot= 6.1138 Quadrupole moment (field-independent basis, Debye-Ang): XX= -81.1691 YY= -82.0846 ZZ= -69.1616 XY= -0.0003 XZ= 0.6972 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.6974 YY= -4.6128 ZZ= 8.3102 XY= -0.0003 XZ= 0.6972 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 12.7829 YYY= -0.0014 ZZZ= 1.7423 XYY= 27.6188 XXY= 0.0011 XXZ= -9.5721 XZZ= -7.9252 YZZ= 0.0000 YYZ= -1.0046 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1271.3737 YYYY= -846.9460 ZZZZ= -371.7425 XXXY= -0.0042 XXXZ= 3.5723 YYYX= -0.0003 YYYZ= -0.0002 ZZZX= -14.3827 ZZZY= 0.0000 XXYY= -393.4059 XXZZ= -282.7397 YYZZ= -183.2083 XXYZ= -0.0001 YYXZ= -1.2280 ZZXY= 0.0003 N-N= 8.133988526593D+02 E-N=-3.054168896133D+03 KE= 6.071002097373D+02 1|1| IMPERIAL COLLEGE-CHWS-275|FTS|RB3LYP|6-31G(d)|C10H10O3|FV611|13-M ar-2014|0||# opt=(calcfc,ts) freq rb3lyp/6-31g(d) geom=connectivity||S DATS - Endo - Hessian Optimisation - longer bonds - DFT||0,1|C,0.86976 86264,-0.700952569,1.4787169373|C,1.2818479912,-1.3657119012,0.3281098 712|C,1.282597289,1.3654509903,0.3266682771|C,0.8701544269,0.702132816 4,1.4779781442|H,0.3395461257,-1.2400945057,2.2591494955|H,0.340228792 1,1.2423881012,2.2578426261|C,-0.3688389114,-0.6973812067,-1.077103223 5|H,0.0304604891,-1.3439623165,-1.8468602368|C,-0.368409374,0.69661563 29,-1.077819049|H,0.0312773275,1.342148423,-1.8482554538|H,1.132250222 8,2.4401604487,0.2555576994|H,1.1309011567,-2.4404109325,0.25812443|C, 2.3953178641,0.778229909,-0.5174102095|H,2.3531548832,1.1737674437,-1. 5377495524|H,3.3426072364,1.1411778048,-0.0971893777|C,2.3948725879,-0 .7799920163,-0.5166095601|H,2.3524513113,-1.1765525118,-1.5365402622|H ,3.3419702629,-1.1430494237,-0.096050393|C,-1.5205158032,-1.1414076078 ,-0.2614076482|C,-1.5198123957,1.1421896058,-0.2625747751|O,-2.0982420 427,0.0008614591,0.3056719679|O,-1.9555657538,-2.2417244618,-0.0511419 048|O,-1.9541743125,2.242991818,-0.0534308024||Version=EM64W-G09RevD.0 1|State=1-A|HF=-612.6833966|RMSD=5.756e-009|RMSF=9.910e-006|Dipole=2.3 438754,-0.0009769,-0.5404011|Quadrupole=-2.7720089,-3.4295063,6.201515 1,-0.0002763,0.2489361,0.0048026|PG=C01 [X(C10H10O3)]||@ ADAM SMITH SAID, "THE REAL PRICE OF ANYTHING IS THE TOIL AND TROUBLE OF ACQUIRING IT." BUT IN ALL UNDERTAKINGS WITH NATURE WE SHOULD FIRST READ CAREFULLY THE SMALL PRINT IN THE CONTRACT. THIS MIGHT DISCLOSE THAT THE REAL PRICE IS TO BE PAID BY THOSE WHO INHERIT THE DEPLETION AND DESPOILATION THAT FOLLOWS. -- E. R. HARRISON IN "COSMOLOGY" (1980) Job cpu time: 0 days 0 hours 11 minutes 36.0 seconds. File lengths (MBytes): RWF= 130 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 13 17:53:31 2014. 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=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Thursday\SDATS_endo_hessian_DFT.chk" -------------------------------------------------------- SDATS - Endo - Hessian Optimisation - longer bonds - DFT -------------------------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.8697686264,-0.700952569,1.4787169373 C,0,1.2818479912,-1.3657119012,0.3281098712 C,0,1.282597289,1.3654509903,0.3266682771 C,0,0.8701544269,0.7021328164,1.4779781442 H,0,0.3395461257,-1.2400945057,2.2591494955 H,0,0.3402287921,1.2423881012,2.2578426261 C,0,-0.3688389114,-0.6973812067,-1.0771032235 H,0,0.0304604891,-1.3439623165,-1.8468602368 C,0,-0.368409374,0.6966156329,-1.077819049 H,0,0.0312773275,1.342148423,-1.8482554538 H,0,1.1322502228,2.4401604487,0.2555576994 H,0,1.1309011567,-2.4404109325,0.25812443 C,0,2.3953178641,0.778229909,-0.5174102095 H,0,2.3531548832,1.1737674437,-1.5377495524 H,0,3.3426072364,1.1411778048,-0.0971893777 C,0,2.3948725879,-0.7799920163,-0.5166095601 H,0,2.3524513113,-1.1765525118,-1.5365402622 H,0,3.3419702629,-1.1430494237,-0.096050393 C,0,-1.5205158032,-1.1414076078,-0.2614076482 C,0,-1.5198123957,1.1421896058,-0.2625747751 O,0,-2.0982420427,0.0008614591,0.3056719679 O,0,-1.9555657538,-2.2417244618,-0.0511419048 O,0,-1.9541743125,2.242991818,-0.0534308024 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3913 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4031 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0867 calculate D2E/DX2 analytically ! ! R4 R(2,7) 2.2685 calculate D2E/DX2 analytically ! ! R5 R(2,12) 1.0875 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.5151 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3913 calculate D2E/DX2 analytically ! ! R8 R(3,9) 2.2684 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.0875 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.5151 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.0867 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.0817 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.394 calculate D2E/DX2 analytically ! ! R14 R(7,19) 1.4795 calculate D2E/DX2 analytically ! ! R15 R(8,17) 2.3486 calculate D2E/DX2 analytically ! ! R16 R(9,10) 1.0817 calculate D2E/DX2 analytically ! ! R17 R(9,20) 1.4795 calculate D2E/DX2 analytically ! ! R18 R(10,14) 2.3486 calculate D2E/DX2 analytically ! ! R19 R(13,14) 1.0951 calculate D2E/DX2 analytically ! ! R20 R(13,15) 1.098 calculate D2E/DX2 analytically ! ! R21 R(13,16) 1.5582 calculate D2E/DX2 analytically ! ! R22 R(16,17) 1.0951 calculate D2E/DX2 analytically ! ! R23 R(16,18) 1.098 calculate D2E/DX2 analytically ! ! R24 R(19,21) 1.4 calculate D2E/DX2 analytically ! ! R25 R(19,22) 1.2017 calculate D2E/DX2 analytically ! ! R26 R(20,21) 1.4 calculate D2E/DX2 analytically ! ! R27 R(20,23) 1.2017 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.5088 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.0934 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 119.7784 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 98.975 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 118.9663 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 119.6022 calculate D2E/DX2 analytically ! ! A7 A(7,2,12) 98.6433 calculate D2E/DX2 analytically ! ! A8 A(7,2,16) 94.3183 calculate D2E/DX2 analytically ! ! A9 A(12,2,16) 116.6239 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 98.9761 calculate D2E/DX2 analytically ! ! A11 A(4,3,11) 118.9661 calculate D2E/DX2 analytically ! ! A12 A(4,3,13) 119.6016 calculate D2E/DX2 analytically ! ! A13 A(9,3,11) 98.6426 calculate D2E/DX2 analytically ! ! A14 A(9,3,13) 94.3195 calculate D2E/DX2 analytically ! ! A15 A(11,3,13) 116.6239 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 118.5086 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 119.7784 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 120.0935 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 89.7764 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 107.14 calculate D2E/DX2 analytically ! ! A21 A(2,7,19) 97.8446 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 126.6751 calculate D2E/DX2 analytically ! ! A23 A(8,7,19) 120.0201 calculate D2E/DX2 analytically ! ! A24 A(9,7,19) 107.4963 calculate D2E/DX2 analytically ! ! A25 A(7,8,17) 103.1986 calculate D2E/DX2 analytically ! ! A26 A(3,9,7) 107.1427 calculate D2E/DX2 analytically ! ! A27 A(3,9,10) 89.7765 calculate D2E/DX2 analytically ! ! A28 A(3,9,20) 97.8428 calculate D2E/DX2 analytically ! ! A29 A(7,9,10) 126.6743 calculate D2E/DX2 analytically ! ! A30 A(7,9,20) 107.4963 calculate D2E/DX2 analytically ! ! A31 A(10,9,20) 120.0204 calculate D2E/DX2 analytically ! ! A32 A(9,10,14) 103.1999 calculate D2E/DX2 analytically ! ! A33 A(3,13,14) 110.5367 calculate D2E/DX2 analytically ! ! A34 A(3,13,15) 106.9946 calculate D2E/DX2 analytically ! ! A35 A(3,13,16) 112.7735 calculate D2E/DX2 analytically ! ! A36 A(14,13,15) 105.6878 calculate D2E/DX2 analytically ! ! A37 A(14,13,16) 111.2012 calculate D2E/DX2 analytically ! ! A38 A(15,13,16) 109.3048 calculate D2E/DX2 analytically ! ! A39 A(10,14,13) 100.7857 calculate D2E/DX2 analytically ! ! A40 A(2,16,13) 112.7737 calculate D2E/DX2 analytically ! ! A41 A(2,16,17) 110.5369 calculate D2E/DX2 analytically ! ! A42 A(2,16,18) 106.9946 calculate D2E/DX2 analytically ! ! A43 A(13,16,17) 111.2012 calculate D2E/DX2 analytically ! ! A44 A(13,16,18) 109.3048 calculate D2E/DX2 analytically ! ! A45 A(17,16,18) 105.6876 calculate D2E/DX2 analytically ! ! A46 A(8,17,16) 100.7874 calculate D2E/DX2 analytically ! ! A47 A(7,19,21) 107.4378 calculate D2E/DX2 analytically ! ! A48 A(7,19,22) 130.773 calculate D2E/DX2 analytically ! ! A49 A(21,19,22) 121.7873 calculate D2E/DX2 analytically ! ! A50 A(9,20,21) 107.4378 calculate D2E/DX2 analytically ! ! A51 A(9,20,23) 130.7728 calculate D2E/DX2 analytically ! ! A52 A(21,20,23) 121.7875 calculate D2E/DX2 analytically ! ! A53 A(19,21,20) 109.2827 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -64.827 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) -169.9756 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,16) 35.3914 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 100.6388 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) -4.5098 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,16) -159.1427 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 0.0001 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) 165.5128 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) -165.5127 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) 0.0 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) -175.0709 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,9) 56.3322 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,19) -54.773 calculate D2E/DX2 analytically ! ! D14 D(12,2,7,8) -53.7428 calculate D2E/DX2 analytically ! ! D15 D(12,2,7,9) 177.6603 calculate D2E/DX2 analytically ! ! D16 D(12,2,7,19) 66.5552 calculate D2E/DX2 analytically ! ! D17 D(16,2,7,8) 64.0354 calculate D2E/DX2 analytically ! ! D18 D(16,2,7,9) -64.5616 calculate D2E/DX2 analytically ! ! D19 D(16,2,7,19) -175.6667 calculate D2E/DX2 analytically ! ! D20 D(1,2,16,13) -33.5008 calculate D2E/DX2 analytically ! ! D21 D(1,2,16,17) -158.6783 calculate D2E/DX2 analytically ! ! D22 D(1,2,16,18) 86.7129 calculate D2E/DX2 analytically ! ! D23 D(7,2,16,13) 69.3747 calculate D2E/DX2 analytically ! ! D24 D(7,2,16,17) -55.8028 calculate D2E/DX2 analytically ! ! D25 D(7,2,16,18) -170.4116 calculate D2E/DX2 analytically ! ! D26 D(12,2,16,13) 171.2884 calculate D2E/DX2 analytically ! ! D27 D(12,2,16,17) 46.1108 calculate D2E/DX2 analytically ! ! D28 D(12,2,16,18) -68.4979 calculate D2E/DX2 analytically ! ! D29 D(9,3,4,1) 64.8278 calculate D2E/DX2 analytically ! ! D30 D(9,3,4,6) -100.6379 calculate D2E/DX2 analytically ! ! D31 D(11,3,4,1) 169.9763 calculate D2E/DX2 analytically ! ! D32 D(11,3,4,6) 4.5106 calculate D2E/DX2 analytically ! ! D33 D(13,3,4,1) -35.3927 calculate D2E/DX2 analytically ! ! D34 D(13,3,4,6) 159.1416 calculate D2E/DX2 analytically ! ! D35 D(4,3,9,7) -56.3309 calculate D2E/DX2 analytically ! ! D36 D(4,3,9,10) 175.0723 calculate D2E/DX2 analytically ! ! D37 D(4,3,9,20) 54.7742 calculate D2E/DX2 analytically ! ! D38 D(11,3,9,7) -177.6589 calculate D2E/DX2 analytically ! ! D39 D(11,3,9,10) 53.7443 calculate D2E/DX2 analytically ! ! D40 D(11,3,9,20) -66.5538 calculate D2E/DX2 analytically ! ! D41 D(13,3,9,7) 64.5628 calculate D2E/DX2 analytically ! ! D42 D(13,3,9,10) -64.034 calculate D2E/DX2 analytically ! ! D43 D(13,3,9,20) 175.6679 calculate D2E/DX2 analytically ! ! D44 D(4,3,13,14) 158.6814 calculate D2E/DX2 analytically ! ! D45 D(4,3,13,15) -86.7096 calculate D2E/DX2 analytically ! ! D46 D(4,3,13,16) 33.504 calculate D2E/DX2 analytically ! ! D47 D(9,3,13,14) 55.804 calculate D2E/DX2 analytically ! ! D48 D(9,3,13,15) 170.413 calculate D2E/DX2 analytically ! ! D49 D(9,3,13,16) -69.3734 calculate D2E/DX2 analytically ! ! D50 D(11,3,13,14) -46.1096 calculate D2E/DX2 analytically ! ! D51 D(11,3,13,15) 68.4994 calculate D2E/DX2 analytically ! ! D52 D(11,3,13,16) -171.287 calculate D2E/DX2 analytically ! ! D53 D(2,7,8,17) -36.8203 calculate D2E/DX2 analytically ! ! D54 D(9,7,8,17) 74.5594 calculate D2E/DX2 analytically ! ! D55 D(19,7,8,17) -135.7591 calculate D2E/DX2 analytically ! ! D56 D(2,7,9,3) -0.0008 calculate D2E/DX2 analytically ! ! D57 D(2,7,9,10) 102.9792 calculate D2E/DX2 analytically ! ! D58 D(2,7,9,20) -104.2985 calculate D2E/DX2 analytically ! ! D59 D(8,7,9,3) -102.9789 calculate D2E/DX2 analytically ! ! D60 D(8,7,9,10) 0.0011 calculate D2E/DX2 analytically ! ! D61 D(8,7,9,20) 152.7234 calculate D2E/DX2 analytically ! ! D62 D(19,7,9,3) 104.2979 calculate D2E/DX2 analytically ! ! D63 D(19,7,9,10) -152.7221 calculate D2E/DX2 analytically ! ! D64 D(19,7,9,20) 0.0002 calculate D2E/DX2 analytically ! ! D65 D(2,7,19,21) 105.265 calculate D2E/DX2 analytically ! ! D66 D(2,7,19,22) -74.2338 calculate D2E/DX2 analytically ! ! D67 D(8,7,19,21) -160.4304 calculate D2E/DX2 analytically ! ! D68 D(8,7,19,22) 20.0709 calculate D2E/DX2 analytically ! ! D69 D(9,7,19,21) -5.5502 calculate D2E/DX2 analytically ! ! D70 D(9,7,19,22) 174.9511 calculate D2E/DX2 analytically ! ! D71 D(7,8,17,16) 18.3683 calculate D2E/DX2 analytically ! ! D72 D(3,9,10,14) 36.8196 calculate D2E/DX2 analytically ! ! D73 D(7,9,10,14) -74.5633 calculate D2E/DX2 analytically ! ! D74 D(20,9,10,14) 135.7564 calculate D2E/DX2 analytically ! ! D75 D(3,9,20,21) -105.2674 calculate D2E/DX2 analytically ! ! D76 D(3,9,20,23) 74.2309 calculate D2E/DX2 analytically ! ! D77 D(7,9,20,21) 5.5499 calculate D2E/DX2 analytically ! ! D78 D(7,9,20,23) -174.9518 calculate D2E/DX2 analytically ! ! D79 D(10,9,20,21) 160.4289 calculate D2E/DX2 analytically ! ! D80 D(10,9,20,23) -20.0728 calculate D2E/DX2 analytically ! ! D81 D(9,10,14,13) -18.3661 calculate D2E/DX2 analytically ! ! D82 D(3,13,14,10) -35.8256 calculate D2E/DX2 analytically ! ! D83 D(15,13,14,10) -151.2556 calculate D2E/DX2 analytically ! ! D84 D(16,13,14,10) 90.2379 calculate D2E/DX2 analytically ! ! D85 D(3,13,16,2) -0.002 calculate D2E/DX2 analytically ! ! D86 D(3,13,16,17) 124.8138 calculate D2E/DX2 analytically ! ! D87 D(3,13,16,18) -118.8795 calculate D2E/DX2 analytically ! ! D88 D(14,13,16,2) -124.8176 calculate D2E/DX2 analytically ! ! D89 D(14,13,16,17) -0.0018 calculate D2E/DX2 analytically ! ! D90 D(14,13,16,18) 116.305 calculate D2E/DX2 analytically ! ! D91 D(15,13,16,2) 118.8754 calculate D2E/DX2 analytically ! ! D92 D(15,13,16,17) -116.3089 calculate D2E/DX2 analytically ! ! D93 D(15,13,16,18) -0.0021 calculate D2E/DX2 analytically ! ! D94 D(2,16,17,8) 35.8255 calculate D2E/DX2 analytically ! ! D95 D(13,16,17,8) -90.2382 calculate D2E/DX2 analytically ! ! D96 D(18,16,17,8) 151.2554 calculate D2E/DX2 analytically ! ! D97 D(7,19,21,20) 9.1718 calculate D2E/DX2 analytically ! ! D98 D(22,19,21,20) -171.2748 calculate D2E/DX2 analytically ! ! D99 D(9,20,21,19) -9.1717 calculate D2E/DX2 analytically ! ! D100 D(23,20,21,19) 171.2753 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.869769 -0.700953 1.478717 2 6 0 1.281848 -1.365712 0.328110 3 6 0 1.282597 1.365451 0.326668 4 6 0 0.870154 0.702133 1.477978 5 1 0 0.339546 -1.240095 2.259149 6 1 0 0.340229 1.242388 2.257843 7 6 0 -0.368839 -0.697381 -1.077103 8 1 0 0.030460 -1.343962 -1.846860 9 6 0 -0.368409 0.696616 -1.077819 10 1 0 0.031277 1.342148 -1.848255 11 1 0 1.132250 2.440160 0.255558 12 1 0 1.130901 -2.440411 0.258124 13 6 0 2.395318 0.778230 -0.517410 14 1 0 2.353155 1.173767 -1.537750 15 1 0 3.342607 1.141178 -0.097189 16 6 0 2.394873 -0.779992 -0.516610 17 1 0 2.352451 -1.176553 -1.536540 18 1 0 3.341970 -1.143049 -0.096050 19 6 0 -1.520516 -1.141408 -0.261408 20 6 0 -1.519812 1.142190 -0.262575 21 8 0 -2.098242 0.000861 0.305672 22 8 0 -1.955566 -2.241724 -0.051142 23 8 0 -1.954174 2.242992 -0.053431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391262 0.000000 3 C 2.401597 2.731163 0.000000 4 C 1.403086 2.401597 1.391264 0.000000 5 H 1.086685 2.152354 3.378268 2.159634 0.000000 6 H 2.159635 3.378269 2.152356 1.086686 2.482483 7 C 2.840137 2.268492 2.992172 3.165783 3.453539 8 H 3.489608 2.509370 3.692288 3.993262 4.118937 9 C 3.165779 2.992187 2.268424 2.840100 3.922678 10 H 3.993254 3.692289 2.509310 3.489579 4.861459 11 H 3.381066 3.809502 1.087502 2.140968 4.264626 12 H 2.140970 1.087502 3.809501 3.381067 2.463961 13 C 2.915442 2.559532 1.515072 2.512666 4.001139 14 H 3.848906 3.328376 2.158446 3.393574 4.929279 15 H 3.462926 3.272935 2.115087 2.964277 4.499018 16 C 2.512671 1.515072 2.559531 2.915448 3.484379 17 H 3.393570 2.158447 3.328350 3.848894 4.296869 18 H 2.964308 2.115087 3.272962 3.462966 3.817189 19 C 2.989230 2.872470 3.806260 3.484165 3.134131 20 C 3.484159 3.806282 2.872378 2.989166 3.935935 21 O 3.267670 3.645961 3.645905 3.267638 3.361377 22 O 3.563279 3.375215 4.862114 4.357660 3.407088 23 O 4.357630 4.862114 3.375092 3.563186 4.768760 6 7 8 9 10 6 H 0.000000 7 C 3.922671 0.000000 8 H 4.861456 1.081681 0.000000 9 C 3.453502 1.393997 2.216863 0.000000 10 H 4.118913 2.216856 2.686111 1.081681 0.000000 11 H 2.463961 3.724704 4.466955 2.658914 2.616066 12 H 4.264627 2.658986 2.616129 3.724730 4.466964 13 C 3.484374 3.182962 3.444370 2.821154 2.770892 14 H 4.296871 3.335063 3.439393 2.801093 2.348591 15 H 3.817158 4.256215 4.495285 3.864054 3.751203 16 C 4.001146 2.821184 2.770934 3.182932 3.444320 17 H 4.929265 2.801091 2.348609 3.335006 3.439312 18 H 4.499064 3.864090 3.751240 4.256190 4.495233 19 C 3.935921 1.479486 2.227154 2.317802 3.330795 20 C 3.134054 2.317804 3.330804 1.479489 2.227161 21 O 3.361324 2.321733 3.312600 2.321733 3.312598 22 O 4.768765 2.440347 2.823983 3.493848 4.474518 23 O 3.406975 3.493850 4.474528 2.440349 2.823992 11 12 13 14 15 11 H 0.000000 12 H 4.880572 0.000000 13 C 2.225945 3.543988 0.000000 14 H 2.512033 4.216794 1.095135 0.000000 15 H 2.587946 4.224414 1.098032 1.747939 0.000000 16 C 3.543986 2.225944 1.558222 2.204913 2.182890 17 H 4.216766 2.512040 2.204912 2.350320 2.902415 18 H 4.224439 2.587936 2.182890 2.902394 2.284228 19 C 4.486875 2.997888 4.368558 4.689820 5.374675 20 C 2.997770 4.486918 3.940260 4.077615 4.865232 21 O 4.048305 4.048387 4.633988 4.958714 5.573640 22 O 5.616825 3.108279 5.316739 5.695670 6.286238 23 O 3.108113 5.616851 4.612904 4.679693 5.410342 16 17 18 19 20 16 C 0.000000 17 H 1.095134 0.000000 18 H 1.098032 1.747936 0.000000 19 C 3.940307 4.077631 4.865297 0.000000 20 C 4.368532 4.689774 5.374661 2.283598 0.000000 21 O 4.634000 4.958702 5.573672 1.400045 1.400041 22 O 4.612986 4.679745 5.410452 1.201739 3.418400 23 O 5.316688 5.695605 6.286194 3.418402 1.201739 21 22 23 21 O 0.000000 22 O 2.275272 0.000000 23 O 2.275271 4.484717 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.933148 -0.701545 1.460853 2 6 0 1.310596 -1.365597 0.298021 3 6 0 1.310569 1.365566 0.297981 4 6 0 0.933135 0.701541 1.460834 5 1 0 0.426795 -1.241237 2.256606 6 1 0 0.426771 1.241246 2.256573 7 6 0 -0.381807 -0.697015 -1.056536 8 1 0 -0.005678 -1.343088 -1.838297 9 6 0 -0.381773 0.696982 -1.056539 10 1 0 -0.005624 1.343024 -1.838317 11 1 0 1.157861 2.440270 0.231986 12 1 0 1.157900 -2.440303 0.232050 13 6 0 2.397544 0.779094 -0.579504 14 1 0 2.324590 1.175143 -1.597907 15 1 0 3.356951 1.142096 -0.187790 16 6 0 2.397541 -0.779128 -0.579503 17 1 0 2.324554 -1.175177 -1.597901 18 1 0 3.356962 -1.142132 -0.187822 19 6 0 -1.508298 -1.141786 -0.206787 20 6 0 -1.508243 1.141811 -0.206785 21 8 0 -2.069005 0.000028 0.378016 22 8 0 -1.936528 -2.242334 0.015902 23 8 0 -1.936410 2.242383 0.015908 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2240484 0.8479355 0.6468275 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.3988526593 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= 215 RedAO= T EigKep= 8.24D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Thursday\SDATS_endo_hessian_DFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) = -612.683396571 A.U. after 1 cycles NFock= 1 Conv=0.30D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 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. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 1.76D+02 8.45D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 3.25D+01 6.82D-01. 69 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 6.44D-01 1.30D-01. 69 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 5.67D-03 1.59D-02. 69 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 1.18D-05 5.88D-04. 58 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 1.06D-08 1.65D-05. 7 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 7.63D-12 3.34D-07. 3 vectors produced by pass 7 Test12= 1.10D-14 1.39D-09 XBig12= 6.63D-15 1.11D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 413 with 72 vectors. Isotropic polarizability for W= 0.000000 110.24 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) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.20128 -19.14543 -19.14543 -10.32361 -10.32359 Alpha occ. eigenvalues -- -10.23151 -10.23148 -10.22562 -10.22506 -10.21708 Alpha occ. eigenvalues -- -10.21690 -10.20981 -10.20929 -1.12094 -1.05652 Alpha occ. eigenvalues -- -1.01834 -0.87274 -0.81556 -0.77178 -0.77019 Alpha occ. eigenvalues -- -0.68414 -0.64119 -0.62294 -0.61480 -0.57388 Alpha occ. eigenvalues -- -0.53479 -0.50384 -0.49401 -0.48969 -0.47057 Alpha occ. eigenvalues -- -0.46068 -0.44483 -0.43822 -0.43492 -0.42617 Alpha occ. eigenvalues -- -0.42026 -0.39955 -0.38853 -0.38175 -0.36454 Alpha occ. eigenvalues -- -0.35777 -0.34490 -0.31580 -0.29678 -0.27217 Alpha occ. eigenvalues -- -0.26656 -0.24228 Alpha virt. eigenvalues -- -0.06772 -0.05260 0.01824 0.05336 0.05760 Alpha virt. eigenvalues -- 0.09716 0.10260 0.10576 0.12021 0.13759 Alpha virt. eigenvalues -- 0.14170 0.15261 0.16666 0.17507 0.17707 Alpha virt. eigenvalues -- 0.19838 0.21245 0.22063 0.22442 0.25424 Alpha virt. eigenvalues -- 0.27489 0.27657 0.30575 0.32446 0.38985 Alpha virt. eigenvalues -- 0.39925 0.42227 0.44298 0.45571 0.46120 Alpha virt. eigenvalues -- 0.48477 0.49905 0.52374 0.54085 0.54212 Alpha virt. eigenvalues -- 0.55881 0.56258 0.57120 0.59322 0.61787 Alpha virt. eigenvalues -- 0.62008 0.63280 0.64373 0.65599 0.67825 Alpha virt. eigenvalues -- 0.70068 0.71689 0.72984 0.75264 0.77415 Alpha virt. eigenvalues -- 0.77519 0.78679 0.81831 0.82097 0.82291 Alpha virt. eigenvalues -- 0.82950 0.83574 0.84458 0.85551 0.86019 Alpha virt. eigenvalues -- 0.86569 0.87611 0.89302 0.90769 0.92059 Alpha virt. eigenvalues -- 0.94364 0.94388 0.97265 0.99767 1.03101 Alpha virt. eigenvalues -- 1.04348 1.04433 1.07570 1.07801 1.08167 Alpha virt. eigenvalues -- 1.14977 1.15946 1.18249 1.19679 1.23770 Alpha virt. eigenvalues -- 1.24271 1.31783 1.35112 1.35621 1.37408 Alpha virt. eigenvalues -- 1.38486 1.40376 1.43687 1.45293 1.48598 Alpha virt. eigenvalues -- 1.50207 1.51637 1.52390 1.61583 1.63361 Alpha virt. eigenvalues -- 1.69149 1.71407 1.72027 1.73007 1.76311 Alpha virt. eigenvalues -- 1.77758 1.77919 1.79650 1.80456 1.82037 Alpha virt. eigenvalues -- 1.82444 1.84885 1.85996 1.86523 1.89840 Alpha virt. eigenvalues -- 1.92879 1.95323 1.96031 1.98626 2.01082 Alpha virt. eigenvalues -- 2.04058 2.05347 2.07179 2.08680 2.08812 Alpha virt. eigenvalues -- 2.13532 2.14458 2.22482 2.22564 2.25999 Alpha virt. eigenvalues -- 2.26707 2.29476 2.29544 2.31463 2.37113 Alpha virt. eigenvalues -- 2.37560 2.38758 2.41451 2.42270 2.46729 Alpha virt. eigenvalues -- 2.52128 2.57990 2.58155 2.62357 2.64349 Alpha virt. eigenvalues -- 2.65795 2.67081 2.67366 2.69222 2.69767 Alpha virt. eigenvalues -- 2.72645 2.81360 2.83420 2.89749 2.92084 Alpha virt. eigenvalues -- 2.99343 3.03263 3.08484 3.14577 3.23702 Alpha virt. eigenvalues -- 4.03908 4.09593 4.10942 4.17763 4.30234 Alpha virt. eigenvalues -- 4.34194 4.40756 4.41736 4.50934 4.54869 Alpha virt. eigenvalues -- 4.55470 4.74088 4.93962 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.896064 0.546451 -0.042806 0.512253 0.372197 -0.045384 2 C 0.546451 4.989193 -0.021645 -0.042805 -0.047012 0.005500 3 C -0.042806 -0.021645 4.989211 0.546445 0.005500 -0.047012 4 C 0.512253 -0.042805 0.546445 4.896076 -0.045385 0.372197 5 H 0.372197 -0.047012 0.005500 -0.045385 0.557610 -0.006168 6 H -0.045384 0.005500 -0.047012 0.372197 -0.006168 0.557607 7 C -0.003738 0.100661 -0.018696 -0.030026 0.000664 -0.000077 8 H 0.000293 -0.009864 0.000941 0.000617 -0.000073 0.000007 9 C -0.030025 -0.018694 0.100667 -0.003742 -0.000077 0.000664 10 H 0.000617 0.000941 -0.009866 0.000293 0.000007 -0.000073 11 H 0.006671 0.000227 0.364722 -0.038226 -0.000121 -0.006574 12 H -0.038226 0.364723 0.000227 0.006671 -0.006574 -0.000121 13 C -0.028367 -0.031955 0.372812 -0.031221 -0.000087 0.005056 14 H 0.000743 0.001400 -0.033829 0.003594 0.000012 -0.000151 15 H 0.001667 0.001682 -0.035597 -0.005807 -0.000002 -0.000088 16 C -0.031220 0.372812 -0.031954 -0.028368 0.005056 -0.000087 17 H 0.003594 -0.033828 0.001400 0.000743 -0.000151 0.000012 18 H -0.005807 -0.035597 0.001682 0.001667 -0.000088 -0.000002 19 C -0.002579 -0.005503 0.000235 -0.000916 0.001555 -0.000066 20 C -0.000916 0.000235 -0.005505 -0.002580 -0.000066 0.001555 21 O 0.003601 -0.002035 -0.002035 0.003602 -0.000307 -0.000307 22 O -0.002283 -0.002601 0.000023 0.000145 0.000302 0.000002 23 O 0.000145 0.000023 -0.002602 -0.002284 0.000002 0.000302 7 8 9 10 11 12 1 C -0.003738 0.000293 -0.030025 0.000617 0.006671 -0.038226 2 C 0.100661 -0.009864 -0.018694 0.000941 0.000227 0.364723 3 C -0.018696 0.000941 0.100667 -0.009866 0.364722 0.000227 4 C -0.030026 0.000617 -0.003742 0.000293 -0.038226 0.006671 5 H 0.000664 -0.000073 -0.000077 0.000007 -0.000121 -0.006574 6 H -0.000077 0.000007 0.000664 -0.000073 -0.006574 -0.000121 7 C 5.397085 0.356132 0.368454 -0.030380 0.001416 -0.013639 8 H 0.356132 0.527668 -0.030381 -0.002600 -0.000042 -0.000242 9 C 0.368454 -0.030381 5.397099 0.356132 -0.013642 0.001415 10 H -0.030380 -0.002600 0.356132 0.527667 -0.000242 -0.000042 11 H 0.001416 -0.000042 -0.013642 -0.000242 0.559459 -0.000004 12 H -0.013639 -0.000242 0.001415 -0.000042 -0.000004 0.559461 13 C -0.010352 -0.000387 -0.012744 -0.003134 -0.045637 0.004711 14 H 0.001200 -0.000242 -0.005202 0.004549 -0.001300 -0.000143 15 H 0.000187 0.000014 0.002100 0.000061 -0.000719 -0.000094 16 C -0.012742 -0.003134 -0.010352 -0.000388 0.004711 -0.045638 17 H -0.005202 0.004548 0.001200 -0.000242 -0.000143 -0.001300 18 H 0.002100 0.000061 0.000187 0.000014 -0.000094 -0.000719 19 C 0.325402 -0.026622 -0.030436 0.003712 -0.000021 -0.000207 20 C -0.030437 0.003712 0.325395 -0.026622 -0.000207 -0.000021 21 O -0.099411 0.002655 -0.099411 0.002655 0.000071 0.000071 22 O -0.074191 0.000418 0.003664 -0.000034 0.000000 0.002780 23 O 0.003664 -0.000034 -0.074192 0.000418 0.002781 0.000000 13 14 15 16 17 18 1 C -0.028367 0.000743 0.001667 -0.031220 0.003594 -0.005807 2 C -0.031955 0.001400 0.001682 0.372812 -0.033828 -0.035597 3 C 0.372812 -0.033829 -0.035597 -0.031954 0.001400 0.001682 4 C -0.031221 0.003594 -0.005807 -0.028368 0.000743 0.001667 5 H -0.000087 0.000012 -0.000002 0.005056 -0.000151 -0.000088 6 H 0.005056 -0.000151 -0.000088 -0.000087 0.000012 -0.000002 7 C -0.010352 0.001200 0.000187 -0.012742 -0.005202 0.002100 8 H -0.000387 -0.000242 0.000014 -0.003134 0.004548 0.000061 9 C -0.012744 -0.005202 0.002100 -0.010352 0.001200 0.000187 10 H -0.003134 0.004549 0.000061 -0.000388 -0.000242 0.000014 11 H -0.045637 -0.001300 -0.000719 0.004711 -0.000143 -0.000094 12 H 0.004711 -0.000143 -0.000094 -0.045638 -0.001300 -0.000719 13 C 5.061495 0.364448 0.375134 0.327556 -0.029469 -0.032127 14 H 0.364448 0.587033 -0.037928 -0.029469 -0.009550 0.004233 15 H 0.375134 -0.037928 0.570721 -0.032127 0.004233 -0.011444 16 C 0.327556 -0.029469 -0.032127 5.061496 0.364447 0.375134 17 H -0.029469 -0.009550 0.004233 0.364447 0.587032 -0.037929 18 H -0.032127 0.004233 -0.011444 0.375134 -0.037929 0.570721 19 C 0.000133 -0.000019 0.000002 0.000741 0.000255 -0.000028 20 C 0.000741 0.000255 -0.000028 0.000133 -0.000019 0.000002 21 O -0.000007 0.000000 0.000000 -0.000007 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000089 0.000004 -0.000001 23 O 0.000089 0.000004 -0.000001 0.000000 0.000000 0.000000 19 20 21 22 23 1 C -0.002579 -0.000916 0.003601 -0.002283 0.000145 2 C -0.005503 0.000235 -0.002035 -0.002601 0.000023 3 C 0.000235 -0.005505 -0.002035 0.000023 -0.002602 4 C -0.000916 -0.002580 0.003602 0.000145 -0.002284 5 H 0.001555 -0.000066 -0.000307 0.000302 0.000002 6 H -0.000066 0.001555 -0.000307 0.000002 0.000302 7 C 0.325402 -0.030437 -0.099411 -0.074191 0.003664 8 H -0.026622 0.003712 0.002655 0.000418 -0.000034 9 C -0.030436 0.325395 -0.099411 0.003664 -0.074192 10 H 0.003712 -0.026622 0.002655 -0.000034 0.000418 11 H -0.000021 -0.000207 0.000071 0.000000 0.002781 12 H -0.000207 -0.000021 0.000071 0.002780 0.000000 13 C 0.000133 0.000741 -0.000007 0.000000 0.000089 14 H -0.000019 0.000255 0.000000 0.000000 0.000004 15 H 0.000002 -0.000028 0.000000 0.000000 -0.000001 16 C 0.000741 0.000133 -0.000007 0.000089 0.000000 17 H 0.000255 -0.000019 0.000000 0.000004 0.000000 18 H -0.000028 0.000002 0.000000 -0.000001 0.000000 19 C 4.305817 -0.025527 0.215490 0.610129 0.000059 20 C -0.025527 4.305820 0.215493 0.000059 0.610126 21 O 0.215490 0.215493 8.360782 -0.065071 -0.065071 22 O 0.610129 0.000059 -0.065071 7.984665 -0.000027 23 O 0.000059 0.610126 -0.065071 -0.000027 7.984671 Mulliken charges: 1 1 C -0.112944 2 C -0.132310 3 C -0.132317 4 C -0.112944 5 H 0.163207 6 H 0.163208 7 C -0.228074 8 H 0.176555 9 C -0.228080 10 H 0.176558 11 H 0.166914 12 H 0.166912 13 C -0.286687 14 H 0.150363 15 H 0.168035 16 C -0.286689 17 H 0.150364 18 H 0.168036 19 C 0.628393 20 C 0.628399 21 O -0.470757 22 O -0.458070 23 O -0.458072 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.050263 2 C 0.034602 3 C 0.034597 4 C 0.050265 7 C -0.051519 9 C -0.051522 13 C 0.031711 16 C 0.031710 19 C 0.628393 20 C 0.628399 21 O -0.470757 22 O -0.458070 23 O -0.458072 APT charges: 1 1 C -0.096352 2 C 0.114610 3 C 0.114583 4 C -0.096346 5 H 0.048059 6 H 0.048061 7 C -0.140844 8 H 0.043522 9 C -0.140817 10 H 0.043520 11 H 0.003855 12 H 0.003850 13 C 0.074760 14 H -0.020092 15 H -0.024418 16 C 0.074748 17 H -0.020090 18 H -0.024416 19 C 1.079528 20 C 1.079519 21 O -0.751954 22 O -0.706647 23 O -0.706641 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.048293 2 C 0.118460 3 C 0.118438 4 C -0.048285 7 C -0.097321 9 C -0.097297 13 C 0.030250 16 C 0.030242 19 C 1.079528 20 C 1.079519 21 O -0.751954 22 O -0.706647 23 O -0.706641 Electronic spatial extent (au): = 1919.6650 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.9135 Y= -0.0001 Z= -1.5522 Tot= 6.1138 Quadrupole moment (field-independent basis, Debye-Ang): XX= -81.1692 YY= -82.0846 ZZ= -69.1616 XY= -0.0003 XZ= 0.6973 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.6974 YY= -4.6128 ZZ= 8.3102 XY= -0.0003 XZ= 0.6973 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 12.7829 YYY= -0.0014 ZZZ= 1.7423 XYY= 27.6188 XXY= 0.0011 XXZ= -9.5721 XZZ= -7.9252 YZZ= 0.0000 YYZ= -1.0046 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1271.3738 YYYY= -846.9460 ZZZZ= -371.7426 XXXY= -0.0042 XXXZ= 3.5724 YYYX= -0.0003 YYYZ= -0.0002 ZZZX= -14.3827 ZZZY= 0.0000 XXYY= -393.4059 XXZZ= -282.7397 YYZZ= -183.2083 XXYZ= -0.0001 YYXZ= -1.2280 ZZXY= 0.0003 N-N= 8.133988526593D+02 E-N=-3.054168893904D+03 KE= 6.071002096330D+02 Exact polarizability: 116.711 0.001 120.936 1.893 0.000 93.074 Approx polarizability: 182.080 0.002 232.691 16.744 0.001 170.755 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 --- -446.9249 -14.0895 -0.0006 0.0005 0.0005 4.7821 Low frequencies --- 11.3165 59.7495 118.4609 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 16.2405412 23.7125954 7.2684008 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 -- -446.9243 59.7370 118.4399 Red. masses -- 7.5758 4.5320 6.0197 Frc consts -- 0.8916 0.0095 0.0498 IR Inten -- 1.4427 1.2858 0.2318 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 -0.02 -0.04 0.16 0.07 0.10 0.04 0.04 2 6 0.28 -0.09 0.24 -0.05 0.03 0.15 0.18 0.02 0.08 3 6 0.28 0.09 0.24 0.05 0.03 -0.15 -0.18 0.02 -0.08 4 6 0.01 0.06 -0.02 0.04 0.16 -0.07 -0.10 0.04 -0.04 5 1 -0.23 0.01 -0.12 -0.09 0.27 0.11 0.19 0.01 0.08 6 1 -0.23 -0.01 -0.12 0.09 0.27 -0.11 -0.19 0.01 -0.08 7 6 -0.27 0.08 -0.25 0.01 0.05 -0.04 -0.04 -0.15 0.02 8 1 0.13 -0.07 0.08 0.08 0.10 -0.04 -0.03 -0.20 0.07 9 6 -0.27 -0.08 -0.25 -0.01 0.05 0.04 0.04 -0.15 -0.02 10 1 0.13 0.07 0.08 -0.08 0.10 0.04 0.03 -0.20 -0.07 11 1 0.16 0.07 0.14 0.12 0.03 -0.23 -0.32 0.00 -0.14 12 1 0.16 -0.07 0.14 -0.12 0.03 0.23 0.32 0.00 0.14 13 6 0.01 0.00 0.01 -0.01 -0.11 -0.12 -0.04 0.12 0.03 14 1 -0.13 0.01 0.02 -0.08 -0.27 -0.18 0.07 0.15 0.03 15 1 0.10 -0.02 -0.17 0.02 -0.04 -0.25 -0.11 0.16 0.17 16 6 0.01 0.00 0.01 0.01 -0.11 0.12 0.04 0.12 -0.03 17 1 -0.13 -0.01 0.02 0.08 -0.27 0.18 -0.07 0.15 -0.03 18 1 0.10 0.02 -0.17 -0.02 -0.04 0.25 0.11 0.16 -0.17 19 6 -0.04 0.01 -0.02 0.01 -0.03 -0.10 -0.10 -0.05 -0.02 20 6 -0.04 -0.01 -0.02 -0.01 -0.03 0.10 0.10 -0.05 0.02 21 8 -0.01 0.00 0.03 0.00 -0.07 0.00 0.00 0.00 0.00 22 8 0.01 0.00 0.01 0.00 -0.04 -0.20 -0.28 0.00 -0.10 23 8 0.01 0.00 0.01 0.00 -0.04 0.20 0.28 0.00 0.10 4 5 6 A A A Frequencies -- 126.2642 164.5563 175.5738 Red. masses -- 6.9851 4.9102 15.1534 Frc consts -- 0.0656 0.0783 0.2752 IR Inten -- 4.0378 0.0021 2.3891 Atom AN X Y Z X Y Z X Y Z 1 6 0.26 0.00 0.09 0.07 -0.11 0.04 -0.05 0.00 -0.01 2 6 0.14 0.00 0.05 0.23 -0.13 0.12 -0.01 0.00 0.00 3 6 0.14 0.00 0.05 -0.23 -0.13 -0.12 -0.02 0.00 0.00 4 6 0.26 0.00 0.09 -0.07 -0.11 -0.04 -0.05 0.00 -0.01 5 1 0.36 0.00 0.15 0.11 -0.13 0.05 -0.07 0.00 -0.02 6 1 0.36 0.00 0.15 -0.11 -0.13 -0.05 -0.07 0.00 -0.02 7 6 0.03 0.00 0.17 -0.05 0.10 -0.08 0.00 0.00 -0.03 8 1 0.06 0.01 0.17 0.02 0.13 -0.06 -0.09 0.02 -0.09 9 6 0.03 0.00 0.17 0.05 0.10 0.08 0.00 0.00 -0.03 10 1 0.06 -0.01 0.17 -0.02 0.13 0.06 -0.09 -0.02 -0.09 11 1 0.15 0.01 0.08 -0.25 -0.14 -0.09 0.01 0.01 0.01 12 1 0.15 -0.01 0.08 0.25 -0.14 0.09 0.01 -0.01 0.01 13 6 0.05 0.00 -0.06 -0.14 -0.05 -0.08 0.00 0.00 0.02 14 1 -0.06 0.00 -0.06 -0.23 -0.18 -0.13 0.02 0.00 0.02 15 1 0.09 0.00 -0.17 -0.19 0.16 -0.15 -0.01 0.00 0.04 16 6 0.04 0.00 -0.06 0.14 -0.05 0.08 0.00 0.00 0.02 17 1 -0.06 0.00 -0.06 0.23 -0.18 0.13 0.02 0.00 0.02 18 1 0.09 0.00 -0.17 0.19 0.16 0.15 -0.01 0.00 0.04 19 6 -0.12 0.01 -0.01 0.04 0.07 -0.02 0.08 0.02 0.06 20 6 -0.12 -0.01 -0.01 -0.04 0.07 0.02 0.08 -0.02 0.06 21 8 -0.20 0.00 -0.08 0.00 0.07 0.00 0.53 0.00 0.55 22 8 -0.21 0.01 -0.15 0.08 0.07 0.03 -0.26 0.08 -0.30 23 8 -0.21 -0.01 -0.15 -0.08 0.07 -0.03 -0.26 -0.08 -0.30 7 8 9 A A A Frequencies -- 208.5546 242.2819 365.2251 Red. masses -- 1.9732 3.9016 3.2792 Frc consts -- 0.0506 0.1349 0.2577 IR Inten -- 1.0706 2.7847 0.1431 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.04 0.04 -0.07 0.00 -0.15 0.17 0.00 0.06 2 6 0.05 -0.02 0.07 0.08 0.01 -0.10 -0.10 0.02 -0.05 3 6 -0.05 -0.02 -0.07 0.08 -0.01 -0.10 -0.10 -0.02 -0.05 4 6 -0.05 0.04 -0.04 -0.07 0.00 -0.15 0.17 0.00 0.06 5 1 0.11 0.05 0.08 -0.20 0.00 -0.23 0.36 0.01 0.19 6 1 -0.11 0.05 -0.08 -0.20 0.00 -0.23 0.36 -0.01 0.19 7 6 -0.02 0.03 -0.03 -0.03 -0.01 0.04 -0.09 -0.01 -0.15 8 1 0.01 0.04 -0.02 -0.07 0.01 0.00 -0.11 0.00 -0.18 9 6 0.02 0.03 0.03 -0.03 0.01 0.04 -0.09 0.01 -0.15 10 1 -0.01 0.04 0.02 -0.07 -0.01 0.00 -0.11 0.00 -0.18 11 1 -0.03 -0.02 -0.13 0.10 0.00 -0.12 -0.17 -0.03 -0.08 12 1 0.03 -0.02 0.13 0.10 0.00 -0.12 -0.17 0.03 -0.08 13 6 0.09 -0.05 0.11 0.23 0.00 0.08 0.03 0.00 0.11 14 1 0.40 0.09 0.14 0.40 0.00 0.06 0.23 0.00 0.09 15 1 0.03 -0.22 0.42 0.15 0.02 0.25 -0.04 -0.01 0.31 16 6 -0.09 -0.05 -0.11 0.23 0.00 0.08 0.03 0.00 0.11 17 1 -0.40 0.09 -0.14 0.40 0.00 0.06 0.23 0.00 0.09 18 1 -0.03 -0.22 -0.42 0.15 -0.02 0.25 -0.04 0.01 0.31 19 6 0.02 0.01 -0.02 -0.06 0.00 0.04 -0.03 0.00 -0.05 20 6 -0.02 0.01 0.02 -0.06 0.00 0.04 -0.03 0.00 -0.05 21 8 0.00 0.00 0.00 -0.07 0.00 0.02 0.05 0.00 -0.02 22 8 0.05 0.00 0.00 -0.10 0.02 0.06 -0.04 0.02 0.06 23 8 -0.05 0.00 0.00 -0.10 -0.02 0.06 -0.04 -0.02 0.06 10 11 12 A A A Frequencies -- 409.0462 414.8715 537.5518 Red. masses -- 9.1924 6.2802 4.5753 Frc consts -- 0.9062 0.6369 0.7789 IR Inten -- 7.9889 1.1004 0.4738 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 0.02 0.11 -0.02 0.03 -0.06 0.16 -0.20 2 6 0.05 0.00 0.06 0.02 -0.02 -0.03 0.13 0.03 -0.09 3 6 0.05 0.00 0.06 -0.02 -0.02 0.03 -0.13 0.03 0.09 4 6 -0.06 0.00 0.02 -0.11 -0.02 -0.03 0.06 0.16 0.20 5 1 -0.10 -0.02 -0.01 0.23 -0.07 0.07 -0.23 0.06 -0.38 6 1 -0.10 0.02 -0.01 -0.23 -0.07 -0.07 0.23 0.06 0.38 7 6 0.18 -0.02 -0.07 0.25 -0.03 0.29 0.02 0.02 -0.01 8 1 0.26 0.01 -0.06 0.20 -0.14 0.36 0.04 0.04 -0.02 9 6 0.18 0.02 -0.07 -0.25 -0.03 -0.29 -0.02 0.02 0.01 10 1 0.26 -0.01 -0.06 -0.20 -0.14 -0.36 -0.04 0.04 0.02 11 1 0.12 0.02 0.11 -0.04 -0.03 -0.04 0.06 0.05 -0.08 12 1 0.12 -0.02 0.11 0.04 -0.03 0.04 -0.06 0.05 0.08 13 6 -0.05 0.00 -0.07 -0.04 -0.08 0.02 -0.15 -0.16 0.11 14 1 -0.20 0.00 -0.05 -0.02 -0.06 0.03 -0.11 -0.10 0.13 15 1 0.02 0.00 -0.23 -0.04 -0.07 0.03 -0.21 -0.10 0.18 16 6 -0.05 0.00 -0.07 0.04 -0.08 -0.02 0.15 -0.16 -0.11 17 1 -0.20 0.00 -0.05 0.02 -0.06 -0.03 0.11 -0.10 -0.13 18 1 0.02 0.00 -0.23 0.04 -0.07 -0.03 0.21 -0.10 -0.18 19 6 0.08 0.02 -0.09 0.12 0.07 0.13 0.01 -0.02 0.00 20 6 0.08 -0.02 -0.09 -0.12 0.07 -0.13 -0.01 -0.02 0.00 21 8 0.20 0.00 -0.24 0.00 0.06 0.00 0.00 -0.03 0.00 22 8 -0.25 0.22 0.24 0.03 0.06 -0.14 -0.03 0.00 0.02 23 8 -0.25 -0.22 0.24 -0.03 0.06 0.14 0.03 0.00 -0.02 13 14 15 A A A Frequencies -- 552.2966 593.1926 600.5831 Red. masses -- 3.0945 6.0100 4.7768 Frc consts -- 0.5561 1.2460 1.0151 IR Inten -- 0.4151 0.1646 5.9023 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 0.04 0.03 -0.10 0.03 0.21 -0.08 -0.05 0.03 2 6 -0.07 0.05 -0.10 0.02 0.31 0.01 0.01 -0.02 0.06 3 6 0.07 0.05 0.10 0.02 -0.31 0.01 -0.01 -0.02 -0.06 4 6 -0.23 0.04 -0.03 -0.10 -0.03 0.21 0.08 -0.05 -0.03 5 1 0.48 -0.04 0.13 -0.06 -0.21 0.07 -0.17 0.01 0.01 6 1 -0.48 -0.04 -0.13 -0.06 0.21 0.07 0.17 0.01 -0.01 7 6 0.02 0.04 -0.06 -0.05 -0.03 -0.05 0.20 0.12 -0.02 8 1 0.00 0.15 -0.16 -0.11 0.04 -0.14 0.40 0.33 -0.10 9 6 -0.02 0.04 0.06 -0.05 0.03 -0.05 -0.20 0.12 0.02 10 1 0.00 0.15 0.16 -0.11 -0.04 -0.14 -0.40 0.33 0.10 11 1 0.05 0.04 -0.02 0.12 -0.30 0.01 0.00 -0.01 0.04 12 1 -0.05 0.04 0.02 0.12 0.30 0.01 0.00 -0.01 -0.04 13 6 -0.02 -0.08 0.02 0.16 -0.06 -0.13 0.03 0.04 -0.01 14 1 -0.21 -0.09 0.03 -0.08 0.04 -0.07 0.15 0.05 -0.02 15 1 0.06 -0.06 -0.19 0.13 0.11 -0.21 -0.01 0.00 0.12 16 6 0.02 -0.08 -0.02 0.16 0.06 -0.13 -0.03 0.04 0.01 17 1 0.21 -0.09 -0.03 -0.08 -0.04 -0.07 -0.15 0.05 0.02 18 1 -0.06 -0.06 0.19 0.13 -0.11 -0.21 0.01 0.00 -0.12 19 6 -0.01 -0.03 -0.05 -0.05 -0.08 -0.05 0.15 -0.11 -0.08 20 6 0.01 -0.03 0.05 -0.05 0.08 -0.05 -0.15 -0.11 0.08 21 8 0.00 -0.04 0.00 0.05 0.00 0.01 0.00 -0.13 0.00 22 8 -0.04 0.00 0.05 -0.01 -0.09 0.02 -0.15 0.06 0.10 23 8 0.04 0.00 -0.05 -0.01 0.09 0.02 0.15 0.06 -0.10 16 17 18 A A A Frequencies -- 625.2098 717.7978 730.7728 Red. masses -- 9.3278 8.0401 4.1065 Frc consts -- 2.1482 2.4407 1.2921 IR Inten -- 3.6230 22.4991 17.3994 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.08 0.02 -0.03 0.02 0.03 0.00 0.00 2 6 -0.02 0.14 -0.01 0.02 0.00 0.02 0.00 0.00 0.00 3 6 -0.02 -0.14 -0.01 -0.02 0.00 -0.02 0.00 0.00 0.00 4 6 -0.02 0.00 0.08 -0.02 -0.03 -0.02 0.03 0.00 0.00 5 1 -0.06 -0.09 0.00 0.03 -0.03 0.03 -0.19 0.04 -0.11 6 1 -0.06 0.09 0.00 -0.03 -0.03 -0.03 -0.19 -0.04 -0.11 7 6 -0.01 0.05 -0.07 -0.14 0.35 0.14 0.04 0.01 0.06 8 1 -0.26 -0.22 0.04 0.01 0.29 0.28 0.44 -0.04 0.30 9 6 -0.01 -0.05 -0.07 0.14 0.35 -0.14 0.04 -0.01 0.06 10 1 -0.26 0.22 0.04 -0.01 0.29 -0.28 0.44 0.04 0.30 11 1 -0.11 -0.16 -0.09 0.12 0.03 0.11 -0.15 -0.03 -0.09 12 1 -0.11 0.16 -0.09 -0.12 0.03 -0.11 -0.15 0.03 -0.09 13 6 0.05 -0.02 -0.04 -0.01 0.00 -0.01 0.00 0.01 0.00 14 1 0.00 0.03 -0.02 0.04 -0.02 -0.03 -0.01 -0.01 -0.01 15 1 0.02 0.04 -0.02 -0.02 0.00 0.02 0.01 0.02 -0.03 16 6 0.05 0.02 -0.04 0.01 0.00 0.01 0.00 -0.01 0.00 17 1 0.00 -0.03 -0.02 -0.04 -0.02 0.03 -0.01 0.01 -0.01 18 1 0.02 -0.04 -0.02 0.02 0.00 -0.02 0.01 -0.02 -0.03 19 6 0.04 0.33 0.08 -0.12 -0.04 0.27 -0.21 0.06 -0.23 20 6 0.04 -0.33 0.08 0.12 -0.04 -0.27 -0.21 -0.06 -0.23 21 8 -0.22 0.00 0.09 0.00 -0.10 0.00 0.06 0.00 0.15 22 8 0.10 0.35 -0.07 -0.10 -0.18 0.00 0.07 0.02 0.05 23 8 0.10 -0.35 -0.07 0.10 -0.18 0.00 0.07 -0.02 0.05 19 20 21 A A A Frequencies -- 747.0213 759.7442 814.3211 Red. masses -- 1.2783 8.4059 1.2312 Frc consts -- 0.4203 2.8587 0.4810 IR Inten -- 15.5239 1.8870 30.8126 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.01 -0.02 0.01 0.02 -0.02 0.02 0.00 0.01 2 6 0.01 -0.03 0.00 -0.02 0.00 -0.02 -0.01 -0.05 0.01 3 6 0.01 0.03 0.00 0.02 0.00 0.02 -0.01 0.05 0.01 4 6 -0.06 -0.01 -0.02 -0.01 0.02 0.02 0.02 0.00 0.01 5 1 0.41 -0.06 0.23 0.07 0.00 0.01 -0.13 0.08 -0.03 6 1 0.41 0.06 0.23 -0.07 0.00 -0.01 -0.13 -0.08 -0.03 7 6 0.01 -0.02 0.00 -0.13 -0.05 -0.21 0.02 -0.02 0.01 8 1 -0.14 0.01 -0.11 -0.28 -0.11 -0.23 -0.34 0.10 -0.28 9 6 0.01 0.02 0.00 0.13 -0.05 0.21 0.02 0.02 0.01 10 1 -0.14 -0.01 -0.11 0.28 -0.11 0.23 -0.34 -0.10 -0.28 11 1 0.39 0.11 0.25 0.00 0.00 -0.01 -0.10 0.04 -0.02 12 1 0.40 -0.11 0.25 0.00 0.00 0.01 -0.10 -0.04 -0.02 13 6 0.01 -0.02 0.00 0.04 0.00 0.00 0.05 0.03 0.04 14 1 0.03 -0.01 0.00 -0.06 -0.01 0.00 -0.27 -0.20 -0.02 15 1 -0.01 -0.01 0.02 0.08 -0.01 -0.10 0.11 0.21 -0.29 16 6 0.01 0.02 0.00 -0.04 0.00 0.00 0.05 -0.03 0.04 17 1 0.03 0.01 0.00 0.06 -0.01 0.00 -0.27 0.20 -0.02 18 1 -0.01 0.01 0.02 -0.08 -0.01 0.10 0.11 -0.21 -0.29 19 6 -0.04 0.02 -0.04 0.38 -0.05 0.32 -0.02 0.01 -0.02 20 6 -0.04 -0.02 -0.04 -0.38 -0.05 -0.32 -0.02 -0.01 -0.02 21 8 -0.01 0.00 0.04 0.00 0.01 0.00 0.00 0.00 0.01 22 8 0.02 0.01 0.01 -0.08 0.06 -0.09 0.01 0.00 0.00 23 8 0.02 -0.01 0.01 0.08 0.06 0.09 0.01 0.00 0.00 22 23 24 A A A Frequencies -- 838.6529 847.2623 863.6584 Red. masses -- 2.7115 1.5550 1.3085 Frc consts -- 1.1236 0.6577 0.5750 IR Inten -- 0.6719 0.5551 20.6606 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 0.07 0.05 -0.04 0.09 -0.04 -0.01 -0.01 2 6 -0.05 -0.11 0.05 0.02 0.07 0.02 -0.05 -0.02 -0.01 3 6 -0.05 0.11 0.05 -0.02 0.07 -0.02 -0.05 0.02 -0.01 4 6 -0.04 0.01 0.07 -0.05 -0.04 -0.09 -0.04 0.01 -0.01 5 1 -0.05 0.04 0.10 -0.26 0.02 -0.06 0.27 -0.03 0.17 6 1 -0.05 -0.04 0.10 0.26 0.02 0.06 0.27 0.03 0.17 7 6 0.01 0.00 0.00 -0.01 -0.03 -0.02 -0.02 0.01 -0.03 8 1 -0.08 0.04 -0.08 0.00 -0.04 0.00 0.34 -0.13 0.27 9 6 0.01 0.00 0.00 0.01 -0.03 0.02 -0.02 -0.01 -0.03 10 1 -0.08 -0.04 -0.08 0.00 -0.04 0.00 0.34 0.13 0.27 11 1 -0.26 0.09 0.12 0.46 0.16 0.33 -0.14 0.01 -0.03 12 1 -0.26 -0.09 0.12 -0.46 0.16 -0.33 -0.14 -0.01 -0.03 13 6 0.08 0.16 -0.14 -0.07 -0.02 0.00 0.07 0.03 0.01 14 1 0.32 0.40 -0.07 0.11 -0.01 -0.01 -0.14 -0.17 -0.06 15 1 0.06 -0.09 0.14 -0.14 -0.02 0.16 0.07 0.25 -0.20 16 6 0.08 -0.16 -0.14 0.07 -0.02 0.00 0.07 -0.03 0.01 17 1 0.32 -0.40 -0.07 -0.11 -0.01 0.01 -0.14 0.17 -0.06 18 1 0.06 0.09 0.14 0.14 -0.02 -0.16 0.07 -0.25 -0.20 19 6 -0.01 0.00 -0.01 0.01 0.00 0.00 0.02 -0.01 0.03 20 6 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.02 0.01 0.03 21 8 0.00 0.00 0.01 0.00 0.01 0.00 -0.01 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 25 26 27 A A A Frequencies -- 893.8461 902.4519 915.4823 Red. masses -- 8.3376 3.5676 2.5879 Frc consts -- 3.9248 1.7119 1.2779 IR Inten -- 4.6280 135.7039 13.2594 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.01 0.02 -0.01 -0.04 -0.03 0.03 0.05 2 6 0.00 0.00 0.00 0.04 0.06 -0.01 -0.08 -0.10 0.01 3 6 0.00 0.00 0.00 -0.04 0.06 0.01 0.08 -0.10 -0.01 4 6 0.03 -0.01 0.01 -0.02 -0.01 0.04 0.03 0.03 -0.05 5 1 -0.17 0.04 -0.08 0.01 -0.12 -0.12 0.02 0.21 0.21 6 1 -0.17 -0.04 -0.08 -0.01 -0.12 0.12 -0.02 0.21 -0.21 7 6 0.31 -0.04 -0.28 -0.01 0.02 -0.03 0.06 0.01 -0.01 8 1 0.29 -0.14 -0.22 0.49 -0.02 0.25 -0.18 0.19 -0.29 9 6 0.31 0.04 -0.28 0.01 0.02 0.03 -0.06 0.01 0.01 10 1 0.29 0.14 -0.22 -0.49 -0.02 -0.25 0.18 0.19 0.29 11 1 0.06 0.01 0.05 -0.01 0.07 0.09 0.09 -0.11 -0.11 12 1 0.06 -0.01 0.05 0.01 0.07 -0.09 -0.09 -0.11 0.11 13 6 -0.03 -0.01 0.00 0.07 -0.01 -0.02 -0.11 0.03 0.07 14 1 -0.01 0.02 0.01 0.01 -0.12 -0.06 -0.14 0.21 0.14 15 1 0.00 -0.08 0.00 0.14 -0.10 -0.13 -0.18 0.16 0.14 16 6 -0.03 0.01 0.00 -0.07 -0.01 0.02 0.11 0.03 -0.07 17 1 -0.01 -0.02 0.01 -0.01 -0.12 0.06 0.14 0.21 -0.14 18 1 0.00 0.08 0.00 -0.14 -0.10 0.13 0.18 0.16 -0.14 19 6 -0.01 -0.08 0.04 0.04 -0.12 -0.04 -0.01 -0.05 0.02 20 6 -0.01 0.08 0.04 -0.04 -0.12 0.04 0.01 -0.05 -0.02 21 8 -0.33 0.00 0.29 0.00 0.33 0.00 0.00 0.17 0.00 22 8 -0.07 -0.08 0.03 -0.01 -0.09 0.00 -0.01 -0.06 -0.01 23 8 -0.07 0.08 0.03 0.01 -0.09 0.00 0.01 -0.06 0.01 28 29 30 A A A Frequencies -- 939.0369 983.5528 989.0384 Red. masses -- 1.4664 1.7904 1.2804 Frc consts -- 0.7619 1.0205 0.7379 IR Inten -- 0.3075 5.7535 4.2241 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.00 -0.13 -0.04 0.02 0.05 0.03 0.00 2 6 0.03 0.08 -0.01 0.00 0.09 0.00 -0.07 0.02 -0.01 3 6 -0.03 0.08 0.01 0.00 0.09 0.00 -0.07 -0.02 -0.01 4 6 0.01 -0.03 0.00 0.13 -0.04 -0.02 0.05 -0.03 0.00 5 1 -0.04 -0.09 -0.06 0.51 -0.12 0.37 -0.27 0.11 -0.16 6 1 0.04 -0.09 0.06 -0.51 -0.12 -0.37 -0.27 -0.11 -0.16 7 6 0.07 0.00 0.01 -0.02 0.00 -0.02 -0.02 -0.02 -0.01 8 1 -0.39 0.19 -0.38 0.10 -0.06 0.09 0.03 -0.18 0.14 9 6 -0.07 -0.01 -0.01 0.02 0.00 0.02 -0.02 0.02 -0.01 10 1 0.39 0.19 0.38 -0.10 -0.06 -0.09 0.03 0.18 0.14 11 1 -0.24 0.05 -0.01 -0.05 0.08 0.03 0.35 0.07 0.41 12 1 0.24 0.05 0.01 0.05 0.08 -0.03 0.35 -0.07 0.41 13 6 0.02 -0.03 -0.05 -0.07 -0.04 0.02 0.02 0.04 0.00 14 1 0.20 -0.12 -0.10 0.04 -0.04 0.01 -0.01 -0.01 -0.02 15 1 0.01 -0.11 0.04 -0.09 -0.07 0.08 -0.04 0.17 0.01 16 6 -0.02 -0.03 0.05 0.07 -0.04 -0.02 0.02 -0.04 0.00 17 1 -0.20 -0.12 0.10 -0.04 -0.04 -0.01 -0.01 0.01 -0.02 18 1 -0.01 -0.11 -0.04 0.09 -0.07 -0.08 -0.04 -0.17 0.01 19 6 -0.02 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.01 20 6 0.02 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.01 21 8 0.00 0.04 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 22 8 0.00 -0.03 0.00 0.00 0.01 0.00 0.00 0.00 0.00 23 8 0.00 -0.03 0.00 0.00 0.01 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1024.4813 1029.0797 1053.0544 Red. masses -- 1.6588 2.6722 1.8127 Frc consts -- 1.0258 1.6673 1.1843 IR Inten -- 1.7113 2.4719 7.7748 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 0.10 0.01 0.10 -0.13 -0.05 0.00 0.03 2 6 -0.04 0.07 -0.02 0.05 0.13 0.04 0.08 0.02 0.05 3 6 0.04 0.07 0.02 0.05 -0.13 0.04 -0.08 0.02 -0.05 4 6 0.00 -0.05 -0.10 0.01 -0.10 -0.13 0.05 0.00 -0.03 5 1 -0.37 0.05 -0.07 0.23 0.06 -0.04 0.02 -0.01 0.07 6 1 0.37 0.05 0.07 0.23 -0.06 -0.04 -0.02 -0.01 -0.07 7 6 -0.03 0.01 -0.01 0.01 0.02 0.01 0.01 0.00 0.04 8 1 0.10 -0.05 0.11 -0.01 0.15 -0.11 -0.26 0.02 -0.10 9 6 0.03 0.01 0.01 0.01 -0.02 0.01 -0.01 0.00 -0.04 10 1 -0.10 -0.05 -0.11 -0.01 -0.15 -0.11 0.26 0.02 0.10 11 1 -0.44 -0.02 -0.26 -0.25 -0.17 0.24 0.21 0.07 0.16 12 1 0.44 -0.02 0.26 -0.25 0.17 0.24 -0.21 0.07 -0.16 13 6 -0.04 -0.03 0.08 -0.04 0.15 0.05 0.07 -0.01 0.13 14 1 -0.16 -0.02 0.10 -0.21 0.31 0.13 -0.35 -0.13 0.11 15 1 0.02 -0.03 -0.07 -0.04 0.17 0.03 0.22 0.07 -0.32 16 6 0.04 -0.03 -0.08 -0.04 -0.15 0.05 -0.07 -0.01 -0.13 17 1 0.16 -0.02 -0.10 -0.21 -0.31 0.13 0.35 -0.13 -0.11 18 1 -0.02 -0.03 0.07 -0.04 -0.17 0.03 -0.22 0.07 0.32 19 6 0.01 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 -0.02 20 6 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.02 21 8 0.00 0.00 0.00 -0.01 0.00 0.01 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 34 35 36 A A A Frequencies -- 1063.0505 1084.0575 1114.5887 Red. masses -- 1.2495 2.4704 1.7507 Frc consts -- 0.8320 1.7105 1.2814 IR Inten -- 6.4667 35.3662 0.7815 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.01 -0.01 0.00 0.01 -0.01 -0.10 0.05 2 6 -0.04 0.00 -0.01 0.03 0.00 0.02 0.04 -0.01 -0.07 3 6 -0.04 0.00 -0.01 -0.03 0.00 -0.02 0.04 0.01 -0.07 4 6 0.01 0.02 0.01 0.01 0.00 -0.01 -0.01 0.10 0.05 5 1 -0.05 -0.02 -0.03 -0.01 -0.01 0.01 0.03 -0.44 -0.14 6 1 -0.05 0.02 -0.03 0.01 -0.01 -0.01 0.03 0.44 -0.14 7 6 -0.03 0.07 0.02 0.09 -0.07 -0.11 0.00 0.00 0.00 8 1 0.31 0.56 -0.21 0.54 0.28 -0.18 0.00 -0.02 0.01 9 6 -0.03 -0.07 0.02 -0.09 -0.07 0.11 0.00 0.00 0.00 10 1 0.31 -0.56 -0.21 -0.54 0.28 0.18 0.00 0.02 0.01 11 1 0.12 0.03 0.08 0.05 0.02 0.04 0.26 0.03 -0.24 12 1 0.12 -0.03 0.08 -0.05 0.02 -0.04 0.26 -0.03 -0.24 13 6 0.01 -0.01 -0.01 0.04 0.00 0.03 -0.04 0.11 0.03 14 1 0.03 -0.07 -0.03 -0.10 -0.04 0.03 -0.11 0.16 0.05 15 1 -0.03 0.08 0.01 0.07 0.02 -0.08 -0.10 0.27 0.06 16 6 0.01 0.01 -0.01 -0.04 0.00 -0.03 -0.04 -0.11 0.03 17 1 0.03 0.07 -0.03 0.10 -0.04 -0.03 -0.11 -0.16 0.05 18 1 -0.03 -0.08 0.01 -0.07 0.02 0.08 -0.10 -0.27 0.06 19 6 0.03 -0.01 -0.01 -0.11 0.09 0.13 0.00 0.00 0.00 20 6 0.03 0.01 -0.01 0.11 0.09 -0.13 0.00 0.00 0.00 21 8 -0.03 0.00 0.02 0.00 -0.03 0.00 0.00 0.00 0.00 22 8 0.00 0.02 0.00 0.01 -0.02 -0.02 0.00 0.00 0.00 23 8 0.00 -0.02 0.00 -0.01 -0.02 0.02 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1187.0486 1192.4261 1236.3803 Red. masses -- 1.1898 1.0424 1.1243 Frc consts -- 0.9878 0.8732 1.0126 IR Inten -- 1.0529 2.0928 19.0552 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 -0.03 -0.01 0.02 0.01 -0.01 0.02 0.00 2 6 -0.03 0.04 0.06 0.00 0.00 -0.02 0.04 0.01 0.03 3 6 0.03 0.04 -0.06 0.00 0.00 -0.02 0.04 -0.01 0.03 4 6 -0.01 -0.04 0.03 -0.01 -0.02 0.01 -0.01 -0.02 0.00 5 1 0.07 -0.36 -0.21 -0.08 0.41 0.23 -0.02 0.18 0.10 6 1 -0.07 -0.36 0.21 -0.08 -0.41 0.23 -0.02 -0.18 0.10 7 6 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.01 8 1 -0.03 0.01 -0.03 0.06 0.02 0.01 -0.08 -0.04 0.00 9 6 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.01 10 1 0.03 0.01 0.03 0.06 -0.02 0.01 -0.08 0.04 0.00 11 1 0.28 0.05 -0.47 0.25 0.02 -0.32 -0.02 -0.03 -0.12 12 1 -0.28 0.05 0.47 0.25 -0.02 -0.32 -0.02 0.03 -0.12 13 6 0.00 0.01 0.01 0.01 0.01 0.01 -0.02 0.00 -0.04 14 1 -0.03 0.05 0.03 -0.15 0.27 0.12 0.18 -0.23 -0.14 15 1 -0.04 0.11 0.01 0.03 0.00 -0.03 -0.29 0.43 0.24 16 6 0.00 0.01 -0.01 0.01 -0.01 0.01 -0.02 0.00 -0.04 17 1 0.03 0.05 -0.03 -0.15 -0.27 0.12 0.18 0.23 -0.14 18 1 0.04 0.11 -0.01 0.03 0.00 -0.03 -0.29 -0.43 0.24 19 6 0.00 0.00 0.00 0.01 0.00 0.00 0.01 -0.01 -0.02 20 6 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.01 -0.02 21 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 22 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1266.9088 1291.2435 1318.7963 Red. masses -- 7.5851 1.0895 1.9940 Frc consts -- 7.1730 1.0703 2.0433 IR Inten -- 254.2461 1.4076 3.5692 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.01 0.00 0.00 -0.01 -0.03 0.06 0.06 2 6 0.01 -0.01 -0.03 -0.02 0.00 -0.02 0.07 0.02 -0.08 3 6 0.01 0.01 -0.03 0.02 0.00 0.02 0.07 -0.02 -0.08 4 6 0.00 -0.01 0.01 0.00 0.00 0.01 -0.03 -0.06 0.06 5 1 0.02 -0.09 -0.04 0.01 0.03 0.02 -0.05 0.15 0.12 6 1 0.02 0.09 -0.04 -0.01 0.03 -0.02 -0.05 -0.15 0.12 7 6 -0.14 -0.07 0.10 0.00 0.00 -0.01 -0.02 -0.04 -0.01 8 1 -0.20 -0.24 0.22 0.00 -0.04 0.03 0.13 0.06 -0.02 9 6 -0.14 0.07 0.10 0.00 0.00 0.01 -0.02 0.04 -0.01 10 1 -0.20 0.24 0.22 0.00 -0.04 -0.03 0.13 -0.06 -0.02 11 1 -0.03 0.01 0.08 -0.03 -0.01 0.02 0.04 -0.01 0.03 12 1 -0.03 -0.01 0.08 0.03 -0.01 -0.02 0.04 0.01 0.03 13 6 0.00 0.01 0.02 0.04 -0.01 0.04 -0.06 0.13 0.04 14 1 -0.03 0.02 0.03 0.11 -0.42 -0.13 0.24 -0.42 -0.19 15 1 0.11 -0.18 -0.09 -0.18 0.49 0.13 0.16 -0.29 -0.13 16 6 0.00 -0.01 0.02 -0.04 -0.01 -0.04 -0.06 -0.13 0.04 17 1 -0.03 -0.02 0.03 -0.11 -0.42 0.13 0.24 0.42 -0.19 18 1 0.11 0.18 -0.09 0.18 0.49 -0.13 0.16 0.29 -0.13 19 6 0.31 -0.18 -0.28 0.00 0.00 0.00 -0.01 0.01 0.02 20 6 0.31 0.18 -0.28 0.00 0.00 0.00 -0.01 -0.01 0.02 21 8 -0.19 0.00 0.17 0.00 0.00 0.00 0.00 0.00 -0.01 22 8 -0.03 0.08 0.03 0.00 0.00 0.00 0.01 0.01 -0.01 23 8 -0.03 -0.08 0.03 0.00 0.00 0.00 0.01 -0.01 -0.01 43 44 45 A A A Frequencies -- 1340.4234 1371.6270 1407.2678 Red. masses -- 1.8406 1.3197 1.5851 Frc consts -- 1.9485 1.4628 1.8496 IR Inten -- 0.5796 0.4872 2.6838 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 -0.03 -0.02 0.00 -0.06 -0.01 2 6 -0.01 0.00 0.00 0.02 -0.01 -0.03 0.07 0.04 -0.08 3 6 0.01 0.00 0.00 -0.02 -0.01 0.03 -0.07 0.04 0.08 4 6 0.00 0.00 0.00 -0.01 -0.03 0.02 0.00 -0.06 0.01 5 1 0.01 -0.01 -0.01 -0.04 0.24 0.13 -0.06 0.39 0.25 6 1 -0.01 -0.01 0.01 0.04 0.24 -0.13 0.06 0.39 -0.25 7 6 -0.12 -0.07 0.12 0.01 0.00 -0.01 -0.01 0.00 0.01 8 1 0.26 0.58 -0.23 0.00 -0.02 0.01 0.02 0.03 -0.01 9 6 0.12 -0.07 -0.12 -0.01 0.00 0.01 0.01 0.00 -0.01 10 1 -0.26 0.58 0.23 0.00 -0.02 -0.01 -0.02 0.03 0.01 11 1 -0.01 0.00 0.00 0.18 -0.01 -0.27 0.18 0.05 -0.32 12 1 0.01 0.00 0.00 -0.18 -0.01 0.27 -0.18 0.05 0.32 13 6 -0.01 0.01 0.01 -0.05 0.08 0.04 0.07 -0.05 -0.06 14 1 0.03 -0.08 -0.03 0.19 -0.35 -0.15 -0.12 0.24 0.06 15 1 -0.02 0.02 0.01 0.15 -0.29 -0.11 -0.08 0.19 0.09 16 6 0.01 0.01 -0.01 0.05 0.08 -0.04 -0.07 -0.05 0.06 17 1 -0.03 -0.08 0.03 -0.19 -0.35 0.15 0.12 0.24 -0.06 18 1 0.02 0.02 -0.01 -0.15 -0.29 0.11 0.08 0.19 -0.09 19 6 0.04 -0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 20 6 -0.04 -0.03 0.02 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.01 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 8 -0.01 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1436.6598 1482.4075 1516.1167 Red. masses -- 3.0449 1.9537 1.1119 Frc consts -- 3.7027 2.5295 1.5058 IR Inten -- 26.2435 3.3334 3.4190 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.07 -0.04 0.02 0.08 -0.05 -0.01 0.01 0.03 2 6 -0.06 0.06 0.05 -0.08 0.01 0.13 0.00 -0.01 -0.02 3 6 -0.06 -0.06 0.05 -0.08 -0.01 0.13 0.00 -0.01 0.02 4 6 0.01 0.07 -0.04 0.02 -0.08 -0.05 0.01 0.01 -0.03 5 1 0.01 0.09 0.07 0.08 -0.21 -0.23 0.01 -0.07 -0.02 6 1 0.01 -0.09 0.07 0.08 0.21 -0.23 -0.01 -0.07 0.02 7 6 0.05 0.26 0.00 -0.01 -0.08 0.00 0.00 0.00 0.00 8 1 -0.35 -0.15 0.18 0.06 0.03 -0.07 -0.01 0.00 0.00 9 6 0.05 -0.26 0.00 -0.01 0.08 0.00 0.00 0.00 0.00 10 1 -0.35 0.15 0.18 0.06 -0.03 -0.07 0.01 0.00 0.00 11 1 0.22 -0.03 -0.14 0.27 0.00 -0.46 0.02 -0.01 -0.03 12 1 0.22 0.03 -0.14 0.27 0.00 -0.46 -0.02 -0.01 0.03 13 6 0.00 0.07 0.00 0.01 0.04 -0.01 0.03 0.04 -0.03 14 1 0.09 -0.22 -0.12 0.12 -0.14 -0.10 -0.44 -0.22 -0.07 15 1 0.14 -0.24 -0.06 0.08 -0.10 -0.05 -0.07 -0.23 0.42 16 6 0.00 -0.07 0.00 0.01 -0.04 -0.01 -0.03 0.04 0.03 17 1 0.09 0.22 -0.12 0.12 0.14 -0.10 0.44 -0.22 0.07 18 1 0.14 0.24 -0.06 0.08 0.10 -0.05 0.07 -0.23 -0.42 19 6 0.01 -0.02 -0.03 0.00 0.00 0.01 0.00 0.00 0.00 20 6 0.01 0.02 -0.03 0.00 0.00 0.01 0.00 0.00 0.00 21 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 -0.02 -0.03 0.02 0.01 0.01 0.00 0.00 0.00 0.00 23 8 -0.02 0.03 0.02 0.01 -0.01 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 1535.5065 1558.2973 1589.3973 Red. masses -- 1.3485 2.6200 3.3570 Frc consts -- 1.8733 3.7484 4.9965 IR Inten -- 7.8860 3.2415 9.4512 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.08 0.03 -0.02 0.21 0.07 -0.08 0.11 0.20 2 6 0.01 -0.02 -0.02 0.03 -0.08 -0.05 0.09 -0.08 -0.19 3 6 0.01 0.02 -0.02 0.03 0.08 -0.05 -0.09 -0.08 0.19 4 6 0.00 -0.08 0.03 -0.02 -0.21 0.07 0.08 0.11 -0.20 5 1 0.02 -0.08 -0.07 0.03 -0.21 -0.19 0.00 -0.44 -0.11 6 1 0.02 0.08 -0.07 0.03 0.21 -0.19 0.00 -0.44 0.11 7 6 0.00 0.05 0.00 0.00 0.11 -0.01 -0.01 0.00 0.00 8 1 -0.05 -0.02 0.05 -0.03 -0.03 0.10 0.03 0.00 0.02 9 6 0.00 -0.05 0.00 0.00 -0.11 -0.01 0.01 0.00 0.00 10 1 -0.05 0.02 0.05 -0.03 0.03 0.10 -0.03 0.00 -0.02 11 1 -0.01 0.02 -0.03 0.01 0.08 -0.08 0.17 -0.09 -0.23 12 1 -0.01 -0.02 -0.03 0.01 -0.08 -0.08 -0.17 -0.09 0.23 13 6 -0.04 -0.04 0.03 0.03 -0.01 -0.02 0.01 0.00 -0.02 14 1 0.42 0.23 0.08 -0.42 -0.07 0.00 0.25 0.02 -0.04 15 1 0.05 0.25 -0.41 -0.10 -0.10 0.35 0.04 0.08 -0.15 16 6 -0.04 0.04 0.03 0.03 0.01 -0.02 -0.01 0.00 0.02 17 1 0.42 -0.23 0.08 -0.42 0.07 0.00 -0.25 0.02 0.04 18 1 0.05 -0.25 -0.41 -0.10 0.10 0.35 -0.04 0.08 0.15 19 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 23 8 0.00 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 1853.8266 1913.3321 3034.3214 Red. masses -- 12.7582 12.5313 1.0701 Frc consts -- 25.8332 27.0289 5.8049 IR Inten -- 570.0273 271.5339 16.8436 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 0.00 2 6 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 3 6 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 5 1 0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 6 1 -0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 7 6 -0.03 -0.05 0.03 -0.04 -0.05 0.02 0.00 0.00 0.00 8 1 0.05 0.11 -0.04 0.06 0.12 -0.03 0.00 0.00 0.00 9 6 0.03 -0.05 -0.03 -0.04 0.05 0.02 0.00 0.00 0.00 10 1 -0.05 0.11 0.04 0.06 -0.12 -0.03 0.00 0.00 0.00 11 1 -0.04 -0.01 -0.01 0.04 0.00 0.00 0.00 -0.01 0.00 12 1 0.04 -0.01 0.01 0.04 0.00 0.00 0.00 -0.01 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.02 -0.01 14 1 0.01 0.00 0.00 0.00 -0.01 0.00 -0.03 0.06 -0.18 15 1 -0.01 0.01 0.00 0.01 -0.02 0.00 0.59 0.21 0.25 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.05 -0.02 0.01 17 1 -0.01 0.00 0.00 0.00 0.01 0.00 0.03 0.06 0.18 18 1 0.01 0.01 0.00 0.01 0.02 0.00 -0.59 0.21 -0.25 19 6 0.26 0.50 -0.15 0.23 0.53 -0.13 0.00 0.00 0.00 20 6 -0.26 0.50 0.15 0.23 -0.53 -0.13 0.00 0.00 0.00 21 8 0.00 0.00 0.00 -0.03 0.00 0.02 0.00 0.00 0.00 22 8 -0.14 -0.34 0.08 -0.13 -0.32 0.07 0.00 0.00 0.00 23 8 0.14 -0.34 -0.08 -0.13 0.32 0.07 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3050.4800 3076.0968 3095.3298 Red. masses -- 1.0665 1.0947 1.0976 Frc consts -- 5.8471 6.1032 6.1962 IR Inten -- 35.8550 9.0395 30.9228 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 0.02 0.00 12 1 0.00 0.02 0.00 0.00 0.02 0.00 0.00 -0.02 0.00 13 6 -0.04 -0.03 0.00 -0.02 0.01 -0.06 -0.02 0.01 -0.06 14 1 -0.03 0.09 -0.25 0.05 -0.24 0.63 0.05 -0.23 0.61 15 1 0.57 0.20 0.25 0.16 0.06 0.05 0.23 0.09 0.08 16 6 -0.04 0.03 0.00 0.02 0.01 0.06 -0.02 -0.01 -0.06 17 1 -0.03 -0.09 -0.25 -0.05 -0.24 -0.63 0.05 0.23 0.61 18 1 0.57 -0.20 0.25 -0.16 0.06 -0.05 0.23 -0.09 0.08 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 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 58 59 60 A A A Frequencies -- 3185.3070 3189.7503 3200.5068 Red. masses -- 1.0860 1.0886 1.0923 Frc consts -- 6.4921 6.5259 6.5924 IR Inten -- 1.6055 1.0662 10.2733 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 0.04 2 6 -0.01 -0.05 0.00 0.01 0.06 0.00 -0.01 -0.04 0.00 3 6 0.01 -0.05 0.00 0.01 -0.06 0.00 0.01 -0.04 0.00 4 6 -0.02 0.02 0.03 -0.01 0.01 0.02 0.02 -0.02 -0.04 5 1 -0.21 -0.23 0.34 0.13 0.14 -0.20 0.25 0.26 -0.39 6 1 0.21 -0.23 -0.34 0.13 -0.14 -0.20 -0.25 0.26 0.39 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.01 -0.01 -0.01 0.00 0.01 0.01 0.01 -0.01 -0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.01 -0.01 0.01 0.00 -0.01 0.01 -0.01 -0.01 0.01 11 1 -0.08 0.53 -0.03 -0.10 0.64 -0.04 -0.07 0.45 -0.03 12 1 0.08 0.53 0.03 -0.10 -0.64 -0.04 0.07 0.45 0.03 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.01 -0.02 0.00 0.01 -0.02 0.00 0.00 -0.01 15 1 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.01 0.02 0.00 -0.01 -0.02 0.00 0.00 0.01 18 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 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 -- 3211.9210 3250.5333 3264.9016 Red. masses -- 1.0972 1.0894 1.0989 Frc consts -- 6.6691 6.7819 6.9018 IR Inten -- 5.6731 0.8524 0.6248 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 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.30 -0.32 0.48 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.30 0.32 0.48 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 -0.02 0.04 0.04 0.02 -0.04 -0.04 8 1 0.00 0.00 0.00 0.25 -0.42 -0.51 -0.25 0.42 0.50 9 6 0.00 0.00 0.00 0.02 0.04 -0.04 0.02 0.04 -0.04 10 1 0.00 0.00 0.00 -0.25 -0.42 0.51 -0.25 -0.42 0.50 11 1 -0.04 0.27 -0.02 0.00 -0.02 0.00 0.00 -0.01 0.00 12 1 -0.04 -0.27 -0.02 0.00 -0.02 0.00 0.00 0.01 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 15 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 18 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 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 ------------------- - 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 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1474.403522128.394432790.14302 X 0.99985 0.00000 -0.01722 Y 0.00000 1.00000 0.00000 Z 0.01722 0.00000 0.99985 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05874 0.04069 0.03104 Rotational constants (GHZ): 1.22405 0.84794 0.64683 1 imaginary frequencies ignored. Zero-point vibrational energy 475881.3 (Joules/Mol) 113.73837 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 85.95 170.41 181.67 236.76 252.61 (Kelvin) 300.06 348.59 525.48 588.53 596.91 773.42 794.63 853.47 864.10 899.54 1032.75 1051.42 1074.80 1093.10 1171.62 1206.63 1219.02 1242.61 1286.04 1298.43 1317.17 1351.06 1415.11 1423.00 1474.00 1480.61 1515.11 1529.49 1559.72 1603.64 1707.90 1715.63 1778.87 1822.80 1857.81 1897.45 1928.57 1973.46 2024.74 2067.03 2132.85 2181.35 2209.25 2242.04 2286.79 2667.24 2752.85 4365.71 4388.95 4425.81 4453.48 4582.94 4589.33 4604.81 4621.23 4676.79 4697.46 Zero-point correction= 0.181254 (Hartree/Particle) Thermal correction to Energy= 0.191607 Thermal correction to Enthalpy= 0.192551 Thermal correction to Gibbs Free Energy= 0.145069 Sum of electronic and zero-point Energies= -612.502143 Sum of electronic and thermal Energies= -612.491790 Sum of electronic and thermal Enthalpies= -612.490845 Sum of electronic and thermal Free Energies= -612.538328 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 120.235 40.808 99.935 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.549 Vibrational 118.458 34.847 27.948 Vibration 1 0.597 1.974 4.466 Vibration 2 0.609 1.934 3.126 Vibration 3 0.611 1.927 3.002 Vibration 4 0.623 1.886 2.497 Vibration 5 0.628 1.872 2.375 Vibration 6 0.642 1.828 2.056 Vibration 7 0.658 1.776 1.786 Vibration 8 0.738 1.544 1.100 Vibration 9 0.773 1.451 0.930 Vibration 10 0.778 1.438 0.910 Vibration 11 0.893 1.167 0.571 Vibration 12 0.908 1.135 0.539 Vibration 13 0.951 1.046 0.462 Vibration 14 0.959 1.031 0.449 Q Log10(Q) Ln(Q) Total Bot 0.187548D-66 -66.726887 -153.644334 Total V=0 0.440372D+17 16.643820 38.323812 Vib (Bot) 0.189585D-80 -80.722196 -185.869725 Vib (Bot) 1 0.345697D+01 0.538696 1.240393 Vib (Bot) 2 0.172603D+01 0.237048 0.545824 Vib (Bot) 3 0.161609D+01 0.208464 0.480007 Vib (Bot) 4 0.122681D+01 0.088776 0.204414 Vib (Bot) 5 0.114569D+01 0.059069 0.136011 Vib (Bot) 6 0.952897D+00 -0.020954 -0.048249 Vib (Bot) 7 0.808464D+00 -0.092339 -0.212619 Vib (Bot) 8 0.500102D+00 -0.300941 -0.692942 Vib (Bot) 9 0.432832D+00 -0.363680 -0.837405 Vib (Bot) 10 0.424891D+00 -0.371722 -0.855922 Vib (Bot) 11 0.295416D+00 -0.529566 -1.219370 Vib (Bot) 12 0.283519D+00 -0.547418 -1.260478 Vib (Bot) 13 0.253483D+00 -0.596051 -1.372458 Vib (Bot) 14 0.248476D+00 -0.604716 -1.392411 Vib (V=0) 0.445154D+03 2.648510 6.098421 Vib (V=0) 1 0.399294D+01 0.601293 1.384529 Vib (V=0) 2 0.229699D+01 0.361159 0.831600 Vib (V=0) 3 0.219167D+01 0.340774 0.784662 Vib (V=0) 4 0.182478D+01 0.261211 0.601462 Vib (V=0) 5 0.175005D+01 0.243050 0.559642 Vib (V=0) 6 0.157611D+01 0.197586 0.454960 Vib (V=0) 7 0.145059D+01 0.161544 0.371968 Vib (V=0) 8 0.120718D+01 0.081772 0.188286 Vib (V=0) 9 0.116132D+01 0.064952 0.149557 Vib (V=0) 10 0.115615D+01 0.063014 0.145095 Vib (V=0) 11 0.108075D+01 0.033725 0.077655 Vib (V=0) 12 0.107479D+01 0.031323 0.072125 Vib (V=0) 13 0.106058D+01 0.025545 0.058819 Vib (V=0) 14 0.105834D+01 0.024624 0.056699 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.105924D+07 6.024994 13.873061 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000013424 -0.000006855 -0.000006300 2 6 0.000005588 0.000003417 0.000017446 3 6 0.000006740 -0.000002920 0.000017467 4 6 0.000013691 0.000006246 -0.000005172 5 1 0.000016076 0.000005620 -0.000005971 6 1 0.000016130 -0.000005770 -0.000006232 7 6 -0.000010975 0.000021008 -0.000001794 8 1 0.000001933 0.000006267 0.000014007 9 6 -0.000010922 -0.000020586 -0.000002626 10 1 0.000001010 -0.000005782 0.000014159 11 1 -0.000001224 -0.000009902 -0.000003482 12 1 -0.000001422 0.000009801 -0.000003496 13 6 0.000003039 0.000009467 -0.000020985 14 1 -0.000011062 -0.000005742 0.000002931 15 1 -0.000007385 -0.000003805 -0.000010732 16 6 0.000002986 -0.000009357 -0.000020832 17 1 -0.000011401 0.000005223 0.000002633 18 1 -0.000007457 0.000003943 -0.000010646 19 6 -0.000003260 -0.000017797 0.000014784 20 6 -0.000004534 0.000017164 0.000013416 21 8 -0.000009282 0.000000079 -0.000007518 22 8 -0.000000701 0.000006942 0.000004519 23 8 -0.000000993 -0.000006661 0.000004424 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021008 RMS 0.000009913 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000017729 RMS 0.000005332 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 --- -0.02138 0.00091 0.00214 0.00515 0.00589 Eigenvalues --- 0.00949 0.01011 0.01311 0.01413 0.01474 Eigenvalues --- 0.01506 0.01718 0.01783 0.02041 0.02485 Eigenvalues --- 0.02544 0.02738 0.03208 0.03457 0.03838 Eigenvalues --- 0.03872 0.04083 0.04086 0.04336 0.04575 Eigenvalues --- 0.04740 0.05628 0.05767 0.06180 0.06994 Eigenvalues --- 0.07069 0.08937 0.10739 0.11594 0.11921 Eigenvalues --- 0.12829 0.13180 0.14772 0.17183 0.21506 Eigenvalues --- 0.21665 0.23677 0.24209 0.25668 0.26975 Eigenvalues --- 0.29032 0.30252 0.30322 0.32817 0.33083 Eigenvalues --- 0.33519 0.33745 0.35318 0.35777 0.35899 Eigenvalues --- 0.35937 0.36066 0.36160 0.40431 0.41810 Eigenvalues --- 0.43682 0.90865 0.91767 Eigenvectors required to have negative eigenvalues: R8 R4 D33 D3 D63 1 0.52949 0.52948 0.14369 -0.14368 -0.13917 D61 D46 D20 D34 D6 1 0.13917 -0.13632 0.13632 0.13133 -0.13133 Angle between quadratic step and forces= 60.64 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00033949 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62910 -0.00002 0.00000 -0.00003 -0.00003 2.62908 R2 2.65145 -0.00001 0.00000 -0.00003 -0.00003 2.65142 R3 2.05354 -0.00001 0.00000 -0.00003 -0.00003 2.05351 R4 4.28683 0.00001 0.00000 -0.00029 -0.00029 4.28653 R5 2.05508 -0.00001 0.00000 -0.00002 -0.00002 2.05506 R6 2.86307 0.00000 0.00000 0.00001 0.00001 2.86308 R7 2.62911 -0.00002 0.00000 -0.00003 -0.00003 2.62908 R8 4.28670 0.00002 0.00000 -0.00017 -0.00017 4.28653 R9 2.05508 -0.00001 0.00000 -0.00002 -0.00002 2.05506 R10 2.86307 0.00000 0.00000 0.00001 0.00001 2.86308 R11 2.05354 -0.00001 0.00000 -0.00003 -0.00003 2.05351 R12 2.04408 -0.00001 0.00000 -0.00003 -0.00003 2.04405 R13 2.63427 -0.00001 0.00000 -0.00004 -0.00004 2.63424 R14 2.79582 0.00001 0.00000 0.00003 0.00003 2.79585 R15 4.43823 -0.00001 0.00000 -0.00168 -0.00168 4.43655 R16 2.04408 -0.00001 0.00000 -0.00003 -0.00003 2.04405 R17 2.79583 0.00001 0.00000 0.00002 0.00002 2.79585 R18 4.43819 -0.00001 0.00000 -0.00164 -0.00164 4.43655 R19 2.06950 -0.00001 0.00000 -0.00004 -0.00004 2.06947 R20 2.07498 -0.00001 0.00000 -0.00003 -0.00003 2.07495 R21 2.94461 -0.00001 0.00000 0.00001 0.00001 2.94463 R22 2.06950 -0.00001 0.00000 -0.00004 -0.00004 2.06947 R23 2.07498 -0.00001 0.00000 -0.00003 -0.00003 2.07495 R24 2.64570 0.00000 0.00000 0.00000 0.00000 2.64570 R25 2.27096 -0.00001 0.00000 -0.00001 -0.00001 2.27094 R26 2.64569 0.00000 0.00000 0.00001 0.00001 2.64570 R27 2.27096 -0.00001 0.00000 -0.00001 -0.00001 2.27094 A1 2.06837 0.00000 0.00000 -0.00001 -0.00001 2.06836 A2 2.09603 0.00000 0.00000 0.00001 0.00001 2.09603 A3 2.09053 0.00000 0.00000 0.00001 0.00001 2.09053 A4 1.72744 0.00001 0.00000 0.00018 0.00018 1.72762 A5 2.07635 0.00000 0.00000 0.00000 0.00000 2.07636 A6 2.08745 0.00000 0.00000 -0.00001 -0.00001 2.08744 A7 1.72165 0.00000 0.00000 -0.00004 -0.00004 1.72161 A8 1.64616 0.00000 0.00000 -0.00013 -0.00013 1.64603 A9 2.03547 0.00000 0.00000 0.00000 0.00000 2.03547 A10 1.72746 0.00001 0.00000 0.00016 0.00016 1.72762 A11 2.07635 0.00000 0.00000 0.00001 0.00001 2.07636 A12 2.08744 0.00000 0.00000 0.00000 0.00000 2.08744 A13 1.72164 0.00000 0.00000 -0.00002 -0.00002 1.72161 A14 1.64619 0.00000 0.00000 -0.00016 -0.00016 1.64603 A15 2.03547 0.00000 0.00000 0.00000 0.00000 2.03547 A16 2.06837 0.00000 0.00000 0.00000 0.00000 2.06836 A17 2.09053 0.00000 0.00000 0.00001 0.00001 2.09053 A18 2.09603 0.00000 0.00000 0.00001 0.00001 2.09603 A19 1.56689 -0.00001 0.00000 -0.00037 -0.00037 1.56653 A20 1.86995 0.00000 0.00000 0.00003 0.00003 1.86998 A21 1.70771 0.00001 0.00000 0.00050 0.00050 1.70820 A22 2.21090 0.00000 0.00000 -0.00004 -0.00004 2.21086 A23 2.09475 0.00000 0.00000 -0.00002 -0.00002 2.09473 A24 1.87617 0.00000 0.00000 0.00001 0.00001 1.87618 A25 1.80116 0.00001 0.00000 0.00051 0.00051 1.80166 A26 1.86999 0.00000 0.00000 -0.00001 -0.00001 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0.00006 0.00006 1.84465 A46 1.75907 0.00000 0.00000 0.00005 0.00005 1.75912 A47 1.87514 0.00000 0.00000 0.00000 0.00000 1.87515 A48 2.28242 0.00000 0.00000 -0.00001 -0.00001 2.28241 A49 2.12559 0.00000 0.00000 0.00001 0.00001 2.12560 A50 1.87514 0.00000 0.00000 0.00000 0.00000 1.87515 A51 2.28242 0.00000 0.00000 -0.00001 -0.00001 2.28241 A52 2.12559 0.00000 0.00000 0.00000 0.00000 2.12560 A53 1.90734 0.00000 0.00000 0.00002 0.00002 1.90737 D1 -1.13145 0.00000 0.00000 0.00012 0.00012 -1.13133 D2 -2.96663 0.00000 0.00000 0.00005 0.00005 -2.96658 D3 0.61770 0.00000 0.00000 0.00007 0.00007 0.61776 D4 1.75648 0.00000 0.00000 0.00016 0.00016 1.75664 D5 -0.07871 0.00000 0.00000 0.00009 0.00009 -0.07862 D6 -2.77756 0.00000 0.00000 0.00011 0.00011 -2.77746 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.88874 0.00000 0.00000 0.00004 0.00004 2.88879 D9 -2.88874 0.00000 0.00000 -0.00004 -0.00004 -2.88878 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -3.05556 0.00000 0.00000 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-0.00013 1.13133 D30 -1.75646 0.00000 0.00000 -0.00018 -0.00018 -1.75664 D31 2.96665 0.00000 0.00000 -0.00006 -0.00006 2.96659 D32 0.07872 0.00000 0.00000 -0.00010 -0.00010 0.07862 D33 -0.61772 0.00000 0.00000 -0.00004 -0.00004 -0.61776 D34 2.77755 0.00000 0.00000 -0.00009 -0.00009 2.77746 D35 -0.98316 0.00000 0.00000 0.00007 0.00007 -0.98309 D36 3.05559 0.00000 0.00000 0.00024 0.00024 3.05583 D37 0.95599 0.00001 0.00000 0.00028 0.00028 0.95627 D38 -3.10073 0.00000 0.00000 0.00002 0.00002 -3.10071 D39 0.93802 0.00000 0.00000 0.00019 0.00019 0.93821 D40 -1.16158 0.00001 0.00000 0.00023 0.00023 -1.16135 D41 1.12683 0.00000 0.00000 0.00006 0.00006 1.12690 D42 -1.11760 0.00000 0.00000 0.00023 0.00023 -1.11737 D43 3.06598 0.00001 0.00000 0.00027 0.00027 3.06626 D44 2.76951 0.00000 0.00000 -0.00001 -0.00001 2.76950 D45 -1.51337 0.00000 0.00000 0.00004 0.00004 -1.51332 D46 0.58476 0.00000 0.00000 0.00002 0.00002 0.58477 D47 0.97396 0.00000 0.00000 -0.00011 -0.00011 0.97386 D48 2.97427 0.00000 0.00000 -0.00005 -0.00005 2.97422 D49 -1.21079 0.00000 0.00000 -0.00007 -0.00007 -1.21087 D50 -0.80476 0.00000 0.00000 0.00001 0.00001 -0.80476 D51 1.19554 0.00000 0.00000 0.00006 0.00006 1.19560 D52 -2.98952 0.00000 0.00000 0.00004 0.00004 -2.98948 D53 -0.64264 0.00000 0.00000 -0.00012 -0.00012 -0.64276 D54 1.30131 0.00000 0.00000 -0.00038 -0.00038 1.30092 D55 -2.36944 -0.00001 0.00000 -0.00048 -0.00048 -2.36992 D56 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D57 1.79733 -0.00001 0.00000 -0.00050 -0.00050 1.79682 D58 -1.82035 -0.00001 0.00000 -0.00058 -0.00058 -1.82093 D59 -1.79732 0.00001 0.00000 0.00050 0.00050 -1.79682 D60 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D61 2.66553 -0.00001 0.00000 -0.00009 -0.00009 2.66543 D62 1.82034 0.00001 0.00000 0.00059 0.00059 1.82093 D63 -2.66550 0.00000 0.00000 0.00007 0.00007 -2.66543 D64 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D65 1.83722 0.00001 0.00000 0.00041 0.00041 1.83763 D66 -1.29562 0.00000 0.00000 0.00027 0.00028 -1.29535 D67 -2.80004 0.00001 0.00000 0.00027 0.00027 -2.79977 D68 0.35030 0.00000 0.00000 0.00013 0.00013 0.35044 D69 -0.09687 0.00000 0.00000 0.00018 0.00018 -0.09669 D70 3.05347 0.00000 0.00000 0.00004 0.00004 3.05351 D71 0.32059 0.00000 0.00000 0.00010 0.00010 0.32069 D72 0.64262 0.00000 0.00000 0.00014 0.00014 0.64276 D73 -1.30137 0.00001 0.00000 0.00045 0.00045 -1.30092 D74 2.36940 0.00001 0.00000 0.00053 0.00053 2.36993 D75 -1.83726 -0.00001 0.00000 -0.00037 -0.00037 -1.83763 D76 1.29557 0.00000 0.00000 -0.00023 -0.00023 1.29535 D77 0.09686 0.00000 0.00000 -0.00017 -0.00017 0.09669 D78 -3.05349 0.00000 0.00000 -0.00003 -0.00003 -3.05351 D79 2.80001 -0.00001 0.00000 -0.00025 -0.00025 2.79977 D80 -0.35034 0.00000 0.00000 -0.00010 -0.00010 -0.35044 D81 -0.32055 0.00000 0.00000 -0.00014 -0.00014 -0.32069 D82 -0.62528 0.00000 0.00000 0.00003 0.00003 -0.62524 D83 -2.63991 0.00000 0.00000 0.00000 0.00000 -2.63990 D84 1.57495 0.00000 0.00000 -0.00001 -0.00001 1.57494 D85 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D86 2.17841 0.00000 0.00000 0.00000 0.00000 2.17841 D87 -2.07484 0.00000 0.00000 0.00005 0.00005 -2.07479 D88 -2.17848 0.00000 0.00000 0.00007 0.00007 -2.17841 D89 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D90 2.02990 0.00000 0.00000 0.00009 0.00009 2.02999 D91 2.07477 0.00000 0.00000 0.00002 0.00002 2.07479 D92 -2.02997 0.00000 0.00000 -0.00002 -0.00002 -2.02999 D93 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D94 0.62527 0.00000 0.00000 -0.00003 -0.00003 0.62525 D95 -1.57495 0.00000 0.00000 0.00001 0.00001 -1.57494 D96 2.63990 0.00000 0.00000 0.00000 0.00000 2.63991 D97 0.16008 -0.00001 0.00000 -0.00029 -0.00029 0.15979 D98 -2.98931 0.00000 0.00000 -0.00017 -0.00017 -2.98948 D99 -0.16008 0.00001 0.00000 0.00029 0.00029 -0.15979 D100 2.98932 0.00000 0.00000 0.00016 0.00016 2.98948 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001522 0.001800 YES RMS Displacement 0.000339 0.001200 YES Predicted change in Energy=-5.848720D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3913 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4031 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0867 -DE/DX = 0.0 ! ! R4 R(2,7) 2.2685 -DE/DX = 0.0 ! ! R5 R(2,12) 1.0875 -DE/DX = 0.0 ! ! R6 R(2,16) 1.5151 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3913 -DE/DX = 0.0 ! ! R8 R(3,9) 2.2684 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0875 -DE/DX = 0.0 ! ! R10 R(3,13) 1.5151 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0867 -DE/DX = 0.0 ! ! R12 R(7,8) 1.0817 -DE/DX = 0.0 ! ! R13 R(7,9) 1.394 -DE/DX = 0.0 ! ! R14 R(7,19) 1.4795 -DE/DX = 0.0 ! ! R15 R(8,17) 2.3486 -DE/DX = 0.0 ! ! R16 R(9,10) 1.0817 -DE/DX = 0.0 ! ! R17 R(9,20) 1.4795 -DE/DX = 0.0 ! ! R18 R(10,14) 2.3486 -DE/DX = 0.0 ! ! R19 R(13,14) 1.0951 -DE/DX = 0.0 ! ! R20 R(13,15) 1.098 -DE/DX = 0.0 ! ! R21 R(13,16) 1.5582 -DE/DX = 0.0 ! ! R22 R(16,17) 1.0951 -DE/DX = 0.0 ! ! R23 R(16,18) 1.098 -DE/DX = 0.0 ! ! R24 R(19,21) 1.4 -DE/DX = 0.0 ! ! R25 R(19,22) 1.2017 -DE/DX = 0.0 ! ! R26 R(20,21) 1.4 -DE/DX = 0.0 ! ! R27 R(20,23) 1.2017 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.5088 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.0934 -DE/DX = 0.0 ! ! A3 A(4,1,5) 119.7784 -DE/DX = 0.0 ! ! A4 A(1,2,7) 98.975 -DE/DX = 0.0 ! ! A5 A(1,2,12) 118.9663 -DE/DX = 0.0 ! ! A6 A(1,2,16) 119.6022 -DE/DX = 0.0 ! ! A7 A(7,2,12) 98.6433 -DE/DX = 0.0 ! ! A8 A(7,2,16) 94.3183 -DE/DX = 0.0 ! ! A9 A(12,2,16) 116.6239 -DE/DX = 0.0 ! ! A10 A(4,3,9) 98.9761 -DE/DX = 0.0 ! ! A11 A(4,3,11) 118.9661 -DE/DX = 0.0 ! ! A12 A(4,3,13) 119.6016 -DE/DX = 0.0 ! ! A13 A(9,3,11) 98.6426 -DE/DX = 0.0 ! ! A14 A(9,3,13) 94.3195 -DE/DX = 0.0 ! ! A15 A(11,3,13) 116.6239 -DE/DX = 0.0 ! ! A16 A(1,4,3) 118.5086 -DE/DX = 0.0 ! ! A17 A(1,4,6) 119.7784 -DE/DX = 0.0 ! ! A18 A(3,4,6) 120.0935 -DE/DX = 0.0 ! ! A19 A(2,7,8) 89.7764 -DE/DX = 0.0 ! ! A20 A(2,7,9) 107.14 -DE/DX = 0.0 ! ! A21 A(2,7,19) 97.8446 -DE/DX = 0.0 ! ! A22 A(8,7,9) 126.6751 -DE/DX = 0.0 ! ! A23 A(8,7,19) 120.0201 -DE/DX = 0.0 ! ! A24 A(9,7,19) 107.4963 -DE/DX = 0.0 ! ! A25 A(7,8,17) 103.1986 -DE/DX = 0.0 ! ! A26 A(3,9,7) 107.1427 -DE/DX = 0.0 ! ! A27 A(3,9,10) 89.7765 -DE/DX = 0.0 ! ! A28 A(3,9,20) 97.8428 -DE/DX = 0.0 ! ! A29 A(7,9,10) 126.6743 -DE/DX = 0.0 ! ! A30 A(7,9,20) 107.4963 -DE/DX = 0.0 ! ! A31 A(10,9,20) 120.0204 -DE/DX = 0.0 ! ! A32 A(9,10,14) 103.1999 -DE/DX = 0.0 ! ! A33 A(3,13,14) 110.5367 -DE/DX = 0.0 ! ! A34 A(3,13,15) 106.9946 -DE/DX = 0.0 ! ! A35 A(3,13,16) 112.7735 -DE/DX = 0.0 ! ! A36 A(14,13,15) 105.6878 -DE/DX = 0.0 ! ! A37 A(14,13,16) 111.2012 -DE/DX = 0.0 ! ! A38 A(15,13,16) 109.3048 -DE/DX = 0.0 ! ! A39 A(10,14,13) 100.7857 -DE/DX = 0.0 ! ! A40 A(2,16,13) 112.7737 -DE/DX = 0.0 ! ! A41 A(2,16,17) 110.5369 -DE/DX = 0.0 ! ! A42 A(2,16,18) 106.9946 -DE/DX = 0.0 ! ! A43 A(13,16,17) 111.2012 -DE/DX = 0.0 ! ! A44 A(13,16,18) 109.3048 -DE/DX = 0.0 ! ! A45 A(17,16,18) 105.6876 -DE/DX = 0.0 ! ! A46 A(8,17,16) 100.7874 -DE/DX = 0.0 ! ! A47 A(7,19,21) 107.4378 -DE/DX = 0.0 ! ! A48 A(7,19,22) 130.773 -DE/DX = 0.0 ! ! A49 A(21,19,22) 121.7873 -DE/DX = 0.0 ! ! A50 A(9,20,21) 107.4378 -DE/DX = 0.0 ! ! A51 A(9,20,23) 130.7728 -DE/DX = 0.0 ! ! A52 A(21,20,23) 121.7875 -DE/DX = 0.0 ! ! A53 A(19,21,20) 109.2827 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -64.827 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) -169.9756 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) 35.3914 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 100.6388 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) -4.5098 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) -159.1427 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0001 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) 165.5128 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -165.5127 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) 0.0 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) -175.0709 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) 56.3322 -DE/DX = 0.0 ! ! D13 D(1,2,7,19) -54.773 -DE/DX = 0.0 ! ! D14 D(12,2,7,8) -53.7428 -DE/DX = 0.0 ! ! D15 D(12,2,7,9) 177.6603 -DE/DX = 0.0 ! ! D16 D(12,2,7,19) 66.5552 -DE/DX = 0.0 ! ! D17 D(16,2,7,8) 64.0354 -DE/DX = 0.0 ! ! D18 D(16,2,7,9) -64.5616 -DE/DX = 0.0 ! ! D19 D(16,2,7,19) -175.6667 -DE/DX = 0.0 ! ! D20 D(1,2,16,13) -33.5008 -DE/DX = 0.0 ! ! D21 D(1,2,16,17) -158.6783 -DE/DX = 0.0 ! ! D22 D(1,2,16,18) 86.7129 -DE/DX = 0.0 ! ! D23 D(7,2,16,13) 69.3747 -DE/DX = 0.0 ! ! D24 D(7,2,16,17) -55.8028 -DE/DX = 0.0 ! ! D25 D(7,2,16,18) -170.4116 -DE/DX = 0.0 ! ! D26 D(12,2,16,13) 171.2884 -DE/DX = 0.0 ! ! D27 D(12,2,16,17) 46.1108 -DE/DX = 0.0 ! ! D28 D(12,2,16,18) -68.4979 -DE/DX = 0.0 ! ! D29 D(9,3,4,1) 64.8278 -DE/DX = 0.0 ! ! D30 D(9,3,4,6) -100.6379 -DE/DX = 0.0 ! ! D31 D(11,3,4,1) 169.9763 -DE/DX = 0.0 ! ! D32 D(11,3,4,6) 4.5106 -DE/DX = 0.0 ! ! D33 D(13,3,4,1) -35.3927 -DE/DX = 0.0 ! ! D34 D(13,3,4,6) 159.1416 -DE/DX = 0.0 ! ! D35 D(4,3,9,7) -56.3309 -DE/DX = 0.0 ! ! D36 D(4,3,9,10) 175.0723 -DE/DX = 0.0 ! ! D37 D(4,3,9,20) 54.7742 -DE/DX = 0.0 ! ! D38 D(11,3,9,7) -177.6589 -DE/DX = 0.0 ! ! D39 D(11,3,9,10) 53.7443 -DE/DX = 0.0 ! ! D40 D(11,3,9,20) -66.5538 -DE/DX = 0.0 ! ! D41 D(13,3,9,7) 64.5628 -DE/DX = 0.0 ! ! D42 D(13,3,9,10) -64.034 -DE/DX = 0.0 ! ! D43 D(13,3,9,20) 175.6679 -DE/DX = 0.0 ! ! D44 D(4,3,13,14) 158.6814 -DE/DX = 0.0 ! ! D45 D(4,3,13,15) -86.7096 -DE/DX = 0.0 ! ! D46 D(4,3,13,16) 33.504 -DE/DX = 0.0 ! ! D47 D(9,3,13,14) 55.804 -DE/DX = 0.0 ! ! D48 D(9,3,13,15) 170.413 -DE/DX = 0.0 ! ! D49 D(9,3,13,16) -69.3734 -DE/DX = 0.0 ! ! D50 D(11,3,13,14) -46.1096 -DE/DX = 0.0 ! ! D51 D(11,3,13,15) 68.4994 -DE/DX = 0.0 ! ! D52 D(11,3,13,16) -171.287 -DE/DX = 0.0 ! ! D53 D(2,7,8,17) -36.8203 -DE/DX = 0.0 ! ! D54 D(9,7,8,17) 74.5594 -DE/DX = 0.0 ! ! D55 D(19,7,8,17) -135.7591 -DE/DX = 0.0 ! ! D56 D(2,7,9,3) -0.0008 -DE/DX = 0.0 ! ! D57 D(2,7,9,10) 102.9792 -DE/DX = 0.0 ! ! D58 D(2,7,9,20) -104.2985 -DE/DX = 0.0 ! ! D59 D(8,7,9,3) -102.9789 -DE/DX = 0.0 ! ! D60 D(8,7,9,10) 0.0011 -DE/DX = 0.0 ! ! D61 D(8,7,9,20) 152.7234 -DE/DX = 0.0 ! ! D62 D(19,7,9,3) 104.2979 -DE/DX = 0.0 ! ! D63 D(19,7,9,10) -152.7221 -DE/DX = 0.0 ! ! D64 D(19,7,9,20) 0.0002 -DE/DX = 0.0 ! ! D65 D(2,7,19,21) 105.265 -DE/DX = 0.0 ! ! D66 D(2,7,19,22) -74.2338 -DE/DX = 0.0 ! ! D67 D(8,7,19,21) -160.4304 -DE/DX = 0.0 ! ! D68 D(8,7,19,22) 20.0709 -DE/DX = 0.0 ! ! D69 D(9,7,19,21) -5.5502 -DE/DX = 0.0 ! ! D70 D(9,7,19,22) 174.9511 -DE/DX = 0.0 ! ! D71 D(7,8,17,16) 18.3683 -DE/DX = 0.0 ! ! D72 D(3,9,10,14) 36.8196 -DE/DX = 0.0 ! ! D73 D(7,9,10,14) -74.5633 -DE/DX = 0.0 ! ! D74 D(20,9,10,14) 135.7564 -DE/DX = 0.0 ! ! D75 D(3,9,20,21) -105.2674 -DE/DX = 0.0 ! ! D76 D(3,9,20,23) 74.2309 -DE/DX = 0.0 ! ! D77 D(7,9,20,21) 5.5499 -DE/DX = 0.0 ! ! D78 D(7,9,20,23) -174.9518 -DE/DX = 0.0 ! ! D79 D(10,9,20,21) 160.4289 -DE/DX = 0.0 ! ! D80 D(10,9,20,23) -20.0728 -DE/DX = 0.0 ! ! D81 D(9,10,14,13) -18.3661 -DE/DX = 0.0 ! ! D82 D(3,13,14,10) -35.8256 -DE/DX = 0.0 ! ! D83 D(15,13,14,10) -151.2556 -DE/DX = 0.0 ! ! D84 D(16,13,14,10) 90.2379 -DE/DX = 0.0 ! ! D85 D(3,13,16,2) -0.002 -DE/DX = 0.0 ! ! D86 D(3,13,16,17) 124.8138 -DE/DX = 0.0 ! ! D87 D(3,13,16,18) -118.8795 -DE/DX = 0.0 ! ! D88 D(14,13,16,2) -124.8176 -DE/DX = 0.0 ! ! D89 D(14,13,16,17) -0.0018 -DE/DX = 0.0 ! ! D90 D(14,13,16,18) 116.305 -DE/DX = 0.0 ! ! D91 D(15,13,16,2) 118.8754 -DE/DX = 0.0 ! ! D92 D(15,13,16,17) -116.3089 -DE/DX = 0.0 ! ! D93 D(15,13,16,18) -0.0021 -DE/DX = 0.0 ! ! D94 D(2,16,17,8) 35.8255 -DE/DX = 0.0 ! ! D95 D(13,16,17,8) -90.2382 -DE/DX = 0.0 ! ! D96 D(18,16,17,8) 151.2554 -DE/DX = 0.0 ! ! D97 D(7,19,21,20) 9.1718 -DE/DX = 0.0 ! ! D98 D(22,19,21,20) -171.2748 -DE/DX = 0.0 ! ! D99 D(9,20,21,19) -9.1717 -DE/DX = 0.0 ! ! D100 D(23,20,21,19) 171.2753 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-275|Freq|RB3LYP|6-31G(d)|C10H10O3|FV611|13- Mar-2014|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 1G(d) Freq||SDATS - Endo - Hessian Optimisation - longer bonds - DFT|| 0,1|C,0.8697686264,-0.700952569,1.4787169373|C,1.2818479912,-1.3657119 012,0.3281098712|C,1.282597289,1.3654509903,0.3266682771|C,0.870154426 9,0.7021328164,1.4779781442|H,0.3395461257,-1.2400945057,2.2591494955| H,0.3402287921,1.2423881012,2.2578426261|C,-0.3688389114,-0.6973812067 ,-1.0771032235|H,0.0304604891,-1.3439623165,-1.8468602368|C,-0.3684093 74,0.6966156329,-1.077819049|H,0.0312773275,1.342148423,-1.8482554538| H,1.1322502228,2.4401604487,0.2555576994|H,1.1309011567,-2.4404109325, 0.25812443|C,2.3953178641,0.778229909,-0.5174102095|H,2.3531548832,1.1 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,0.00000666,-0.00000442|||@ YOU KNOW YOU'RE A TEACHER WHEN YOU SAY 2, WRITE 3, AND MEAN 4. -- RONALD ANSTROM, HIGH SCHOOL TEACHER, UNDERWOOD, N.D. 1974 Job cpu time: 0 days 0 hours 7 minutes 58.0 seconds. File lengths (MBytes): RWF= 134 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 13 18:01:29 2014.