Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3892. 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 16-Nov-2016 ****************************************** %chk=H:\Transition State-Computational Lab-Y3\Exercice 2_ 2nd Try out\Endo_B3LYP _TS.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts) freq b3lyp/6-31g(d) geom=connectivity integral=grid= ultrafine ---------------------------------------------------------------------- 1/5=1,10=4,14=-1,18=20,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,14=-1,18=20,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,14=-1,18=20,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0. 0. 0. H 0. 0. 1.11256 H 1.05772 0. -0.29558 C -0.83322 -1.16424 -0.51346 H -0.49839 -2.1859 -0.44854 C -2.13028 -0.71901 -0.69578 H -2.99807 -1.32442 -0.89355 C -0.83181 1.16307 -0.51445 H -0.48863 2.18257 -0.47127 C -2.12795 0.72127 -0.70074 H -2.99334 1.3279 -0.90543 C -1.19568 -1.50062 -3.26345 C -0.14081 -0.71824 -2.55348 C -0.13316 0.65148 -2.57873 C -1.18559 1.42248 -3.29911 C -2.27149 0.62285 -3.95686 C -2.27621 -0.71071 -3.93998 H 0.75045 -1.29217 -2.2839 H 0.75774 1.22717 -2.31537 H -3.04509 1.21765 -4.44845 H -3.05407 -1.31232 -4.41632 O -1.16682 2.63328 -3.37609 O -1.17898 -2.71252 -3.31539 Add virtual bond connecting atoms C13 and C4 Dist= 4.16D+00. Add virtual bond connecting atoms C14 and C8 Dist= 4.23D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1126 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0982 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.521 calculate D2E/DX2 analytically ! ! R4 R(1,8) 1.5196 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.0771 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.3834 calculate D2E/DX2 analytically ! ! R7 R(4,13) 2.2 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0764 calculate D2E/DX2 analytically ! ! R9 R(6,10) 1.4403 calculate D2E/DX2 analytically ! ! R10 R(8,9) 1.0766 calculate D2E/DX2 analytically ! ! R11 R(8,10) 1.382 calculate D2E/DX2 analytically ! ! R12 R(8,14) 2.2386 calculate D2E/DX2 analytically ! ! R13 R(10,11) 1.0765 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.493 calculate D2E/DX2 analytically ! ! R15 R(12,17) 1.4997 calculate D2E/DX2 analytically ! ! R16 R(12,23) 1.2131 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.37 calculate D2E/DX2 analytically ! ! R18 R(13,18) 1.0938 calculate D2E/DX2 analytically ! ! R19 R(14,15) 1.4903 calculate D2E/DX2 analytically ! ! R20 R(14,19) 1.0929 calculate D2E/DX2 analytically ! ! R21 R(15,16) 1.5004 calculate D2E/DX2 analytically ! ! R22 R(15,22) 1.2134 calculate D2E/DX2 analytically ! ! R23 R(16,17) 1.3337 calculate D2E/DX2 analytically ! ! R24 R(16,20) 1.0927 calculate D2E/DX2 analytically ! ! R25 R(17,21) 1.0927 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 105.6129 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 109.7302 calculate D2E/DX2 analytically ! ! A3 A(2,1,8) 109.7876 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 115.8966 calculate D2E/DX2 analytically ! ! A5 A(3,1,8) 115.8532 calculate D2E/DX2 analytically ! ! A6 A(4,1,8) 99.8868 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 122.3729 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 108.1655 calculate D2E/DX2 analytically ! ! A9 A(1,4,13) 89.1661 calculate D2E/DX2 analytically ! ! A10 A(5,4,6) 127.2052 calculate D2E/DX2 analytically ! ! A11 A(5,4,13) 98.6471 calculate D2E/DX2 analytically ! ! A12 A(6,4,13) 96.1793 calculate D2E/DX2 analytically ! ! A13 A(4,6,7) 126.8024 calculate D2E/DX2 analytically ! ! A14 A(4,6,10) 108.7094 calculate D2E/DX2 analytically ! ! A15 A(7,6,10) 124.2702 calculate D2E/DX2 analytically ! ! A16 A(1,8,9) 122.4606 calculate D2E/DX2 analytically ! ! A17 A(1,8,10) 108.3206 calculate D2E/DX2 analytically ! ! A18 A(1,8,14) 88.0763 calculate D2E/DX2 analytically ! ! A19 A(9,8,10) 127.3811 calculate D2E/DX2 analytically ! ! A20 A(9,8,14) 98.8537 calculate D2E/DX2 analytically ! ! A21 A(10,8,14) 95.4717 calculate D2E/DX2 analytically ! ! A22 A(6,10,8) 108.7076 calculate D2E/DX2 analytically ! ! A23 A(6,10,11) 124.2558 calculate D2E/DX2 analytically ! ! A24 A(8,10,11) 126.8305 calculate D2E/DX2 analytically ! ! A25 A(13,12,17) 116.5879 calculate D2E/DX2 analytically ! ! A26 A(13,12,23) 122.2862 calculate D2E/DX2 analytically ! ! A27 A(17,12,23) 121.116 calculate D2E/DX2 analytically ! ! A28 A(4,13,12) 96.4507 calculate D2E/DX2 analytically ! ! A29 A(4,13,14) 102.7995 calculate D2E/DX2 analytically ! ! A30 A(4,13,18) 85.4997 calculate D2E/DX2 analytically ! ! A31 A(12,13,14) 121.2739 calculate D2E/DX2 analytically ! ! A32 A(12,13,18) 114.7057 calculate D2E/DX2 analytically ! ! A33 A(14,13,18) 121.6415 calculate D2E/DX2 analytically ! ! A34 A(8,14,13) 102.1078 calculate D2E/DX2 analytically ! ! A35 A(8,14,15) 96.149 calculate D2E/DX2 analytically ! ! A36 A(8,14,19) 84.9413 calculate D2E/DX2 analytically ! ! A37 A(13,14,15) 121.4808 calculate D2E/DX2 analytically ! ! A38 A(13,14,19) 121.7865 calculate D2E/DX2 analytically ! ! A39 A(15,14,19) 114.8109 calculate D2E/DX2 analytically ! ! A40 A(14,15,16) 116.5692 calculate D2E/DX2 analytically ! ! A41 A(14,15,22) 122.4105 calculate D2E/DX2 analytically ! ! A42 A(16,15,22) 121.0103 calculate D2E/DX2 analytically ! ! A43 A(15,16,17) 121.9996 calculate D2E/DX2 analytically ! ! A44 A(15,16,20) 114.8038 calculate D2E/DX2 analytically ! ! A45 A(17,16,20) 123.196 calculate D2E/DX2 analytically ! ! A46 A(12,17,16) 121.9928 calculate D2E/DX2 analytically ! ! A47 A(12,17,21) 114.8074 calculate D2E/DX2 analytically ! ! A48 A(16,17,21) 123.1989 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -72.3512 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 91.7001 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,13) -172.0697 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,5) 47.1184 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,6) -148.8303 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,13) -52.6001 calculate D2E/DX2 analytically ! ! D7 D(8,1,4,5) 172.3349 calculate D2E/DX2 analytically ! ! D8 D(8,1,4,6) -23.6138 calculate D2E/DX2 analytically ! ! D9 D(8,1,4,13) 72.6164 calculate D2E/DX2 analytically ! ! D10 D(2,1,8,9) 73.7775 calculate D2E/DX2 analytically ! ! D11 D(2,1,8,10) -91.821 calculate D2E/DX2 analytically ! ! D12 D(2,1,8,14) 173.0511 calculate D2E/DX2 analytically ! ! D13 D(3,1,8,9) -45.7059 calculate D2E/DX2 analytically ! ! D14 D(3,1,8,10) 148.6956 calculate D2E/DX2 analytically ! ! D15 D(3,1,8,14) 53.5677 calculate D2E/DX2 analytically ! ! D16 D(4,1,8,9) -170.9522 calculate D2E/DX2 analytically ! ! D17 D(4,1,8,10) 23.4493 calculate D2E/DX2 analytically ! ! D18 D(4,1,8,14) -71.6786 calculate D2E/DX2 analytically ! ! D19 D(1,4,6,7) -169.2371 calculate D2E/DX2 analytically ! ! D20 D(1,4,6,10) 15.9789 calculate D2E/DX2 analytically ! ! D21 D(5,4,6,7) -6.1772 calculate D2E/DX2 analytically ! ! D22 D(5,4,6,10) 179.0387 calculate D2E/DX2 analytically ! ! D23 D(13,4,6,7) 99.6101 calculate D2E/DX2 analytically ! ! D24 D(13,4,6,10) -75.1739 calculate D2E/DX2 analytically ! ! D25 D(1,4,13,12) -163.0454 calculate D2E/DX2 analytically ! ! D26 D(1,4,13,14) -38.8901 calculate D2E/DX2 analytically ! ! D27 D(1,4,13,18) 82.5598 calculate D2E/DX2 analytically ! ! D28 D(5,4,13,12) 74.3099 calculate D2E/DX2 analytically ! ! D29 D(5,4,13,14) -161.5348 calculate D2E/DX2 analytically ! ! D30 D(5,4,13,18) -40.0849 calculate D2E/DX2 analytically ! ! D31 D(6,4,13,12) -54.8631 calculate D2E/DX2 analytically ! ! D32 D(6,4,13,14) 69.2922 calculate D2E/DX2 analytically ! ! D33 D(6,4,13,18) -169.2579 calculate D2E/DX2 analytically ! ! D34 D(4,6,10,8) -0.3191 calculate D2E/DX2 analytically ! ! D35 D(4,6,10,11) 174.7678 calculate D2E/DX2 analytically ! ! D36 D(7,6,10,8) -175.2657 calculate D2E/DX2 analytically ! ! D37 D(7,6,10,11) -0.1788 calculate D2E/DX2 analytically ! ! D38 D(1,8,10,6) -15.5009 calculate D2E/DX2 analytically ! ! D39 D(1,8,10,11) 169.573 calculate D2E/DX2 analytically ! ! D40 D(9,8,10,6) 179.8126 calculate D2E/DX2 analytically ! ! D41 D(9,8,10,11) 4.8864 calculate D2E/DX2 analytically ! ! D42 D(14,8,10,6) 74.2811 calculate D2E/DX2 analytically ! ! D43 D(14,8,10,11) -100.6451 calculate D2E/DX2 analytically ! ! D44 D(1,8,14,13) 38.82 calculate D2E/DX2 analytically ! ! D45 D(1,8,14,15) 162.8963 calculate D2E/DX2 analytically ! ! D46 D(1,8,14,19) -82.6369 calculate D2E/DX2 analytically ! ! D47 D(9,8,14,13) 161.3857 calculate D2E/DX2 analytically ! ! D48 D(9,8,14,15) -74.538 calculate D2E/DX2 analytically ! ! D49 D(9,8,14,19) 39.9288 calculate D2E/DX2 analytically ! ! D50 D(10,8,14,13) -69.404 calculate D2E/DX2 analytically ! ! D51 D(10,8,14,15) 54.6723 calculate D2E/DX2 analytically ! ! D52 D(10,8,14,19) 169.1391 calculate D2E/DX2 analytically ! ! D53 D(17,12,13,4) 106.208 calculate D2E/DX2 analytically ! ! D54 D(17,12,13,14) -3.0321 calculate D2E/DX2 analytically ! ! D55 D(17,12,13,18) -165.7921 calculate D2E/DX2 analytically ! ! D56 D(23,12,13,4) -74.9235 calculate D2E/DX2 analytically ! ! D57 D(23,12,13,14) 175.8363 calculate D2E/DX2 analytically ! ! D58 D(23,12,13,18) 13.0764 calculate D2E/DX2 analytically ! ! D59 D(13,12,17,16) 2.6534 calculate D2E/DX2 analytically ! ! D60 D(13,12,17,21) -177.676 calculate D2E/DX2 analytically ! ! D61 D(23,12,17,16) -176.2293 calculate D2E/DX2 analytically ! ! D62 D(23,12,17,21) 3.4414 calculate D2E/DX2 analytically ! ! D63 D(4,13,14,8) 0.0653 calculate D2E/DX2 analytically ! ! D64 D(4,13,14,15) -104.9941 calculate D2E/DX2 analytically ! ! D65 D(4,13,14,19) 91.6036 calculate D2E/DX2 analytically ! ! D66 D(12,13,14,8) 105.8955 calculate D2E/DX2 analytically ! ! D67 D(12,13,14,15) 0.8361 calculate D2E/DX2 analytically ! ! D68 D(12,13,14,19) -162.5662 calculate D2E/DX2 analytically ! ! D69 D(18,13,14,8) -92.5414 calculate D2E/DX2 analytically ! ! D70 D(18,13,14,15) 162.3992 calculate D2E/DX2 analytically ! ! D71 D(18,13,14,19) -1.0031 calculate D2E/DX2 analytically ! ! D72 D(8,14,15,16) -106.4798 calculate D2E/DX2 analytically ! ! D73 D(8,14,15,22) 74.6546 calculate D2E/DX2 analytically ! ! D74 D(13,14,15,16) 1.7812 calculate D2E/DX2 analytically ! ! D75 D(13,14,15,22) -177.0844 calculate D2E/DX2 analytically ! ! D76 D(19,14,15,16) 166.2657 calculate D2E/DX2 analytically ! ! D77 D(19,14,15,22) -12.5999 calculate D2E/DX2 analytically ! ! D78 D(14,15,16,17) -2.1938 calculate D2E/DX2 analytically ! ! D79 D(14,15,16,20) 178.0871 calculate D2E/DX2 analytically ! ! D80 D(22,15,16,17) 176.6888 calculate D2E/DX2 analytically ! ! D81 D(22,15,16,20) -3.0303 calculate D2E/DX2 analytically ! ! D82 D(15,16,17,12) -0.0581 calculate D2E/DX2 analytically ! ! D83 D(15,16,17,21) -179.7009 calculate D2E/DX2 analytically ! ! D84 D(20,16,17,12) 179.6371 calculate D2E/DX2 analytically ! ! D85 D(20,16,17,21) -0.0056 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 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.112562 3 1 0 1.057716 0.000000 -0.295577 4 6 0 -0.833216 -1.164238 -0.513465 5 1 0 -0.498394 -2.185900 -0.448545 6 6 0 -2.130284 -0.719005 -0.695776 7 1 0 -2.998074 -1.324419 -0.893547 8 6 0 -0.831813 1.163071 -0.514449 9 1 0 -0.488634 2.182568 -0.471274 10 6 0 -2.127954 0.721269 -0.700736 11 1 0 -2.993338 1.327901 -0.905428 12 6 0 -1.195679 -1.500616 -3.263451 13 6 0 -0.140809 -0.718238 -2.553480 14 6 0 -0.133155 0.651485 -2.578732 15 6 0 -1.185586 1.422485 -3.299113 16 6 0 -2.271487 0.622847 -3.956863 17 6 0 -2.276213 -0.710707 -3.939977 18 1 0 0.750447 -1.292166 -2.283898 19 1 0 0.757738 1.227166 -2.315375 20 1 0 -3.045085 1.217651 -4.448449 21 1 0 -3.054072 -1.312315 -4.416321 22 8 0 -1.166816 2.633278 -3.376091 23 8 0 -1.178980 -2.712515 -3.315388 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.112562 0.000000 3 H 1.098239 1.761142 0.000000 4 C 1.520968 2.166486 2.231266 0.000000 5 H 2.286427 2.731961 2.687571 1.077087 0.000000 6 C 2.353547 2.885337 3.292488 1.383422 2.208161 7 H 3.397199 3.842787 4.308259 2.203800 2.681153 8 C 1.519640 2.166060 2.229565 2.327309 3.366173 9 H 2.285708 2.740603 2.680610 3.364762 4.368538 10 C 2.353604 2.887295 3.291334 2.294897 3.342260 11 H 3.397528 3.846515 4.306539 3.321222 4.333623 12 C 3.785711 4.778178 4.017202 2.794093 2.979852 13 C 2.656305 3.738390 2.655270 2.200001 2.590879 14 C 2.663085 3.750709 2.656201 2.837651 3.566770 15 C 3.783282 4.784554 4.009625 3.817739 4.649561 16 C 4.604819 5.589872 4.987640 4.137547 4.831276 17 C 4.605395 5.586985 4.990174 3.745520 4.186518 18 H 2.729295 3.710634 2.391135 2.378821 2.393091 19 H 2.727831 3.718986 2.382332 3.390697 4.088024 20 H 5.526655 6.456010 5.963389 5.103907 5.836869 21 H 5.527514 6.451207 5.967370 4.492929 4.799780 22 O 4.437747 5.333256 4.623014 4.767289 5.678186 23 O 4.442919 5.324892 4.634632 3.219859 2.993211 6 7 8 9 10 6 C 0.000000 7 H 1.076429 0.000000 8 C 2.293712 3.320242 0.000000 9 H 3.341338 4.332962 1.076573 0.000000 10 C 1.440284 2.231395 1.381982 2.208035 0.000000 11 H 2.231287 2.652351 2.202776 2.681881 1.076471 12 C 2.842069 2.982636 3.845079 4.675682 3.517587 13 C 2.721962 3.359583 2.859101 3.587651 3.074668 14 C 3.067946 3.866757 2.238550 2.629061 2.740613 15 C 3.500828 4.076437 2.819007 3.010007 2.851547 16 C 3.529192 3.701848 3.770241 4.214336 3.260774 17 C 3.247492 3.190370 4.163121 4.857816 3.544744 18 H 3.339051 3.998191 3.415067 4.110316 3.852988 19 H 3.840749 4.757973 2.402938 2.422177 3.345177 20 H 4.320886 4.370545 4.514190 4.825394 3.890100 21 H 3.879156 3.523239 5.127433 5.861661 4.335750 22 O 4.398882 5.017958 3.234614 3.016791 3.425943 23 O 3.426577 3.331850 4.794366 5.703280 4.419030 11 12 13 14 15 11 H 0.000000 12 C 4.097848 0.000000 13 C 3.878103 1.492958 0.000000 14 C 3.382030 2.495863 1.369977 0.000000 15 C 3.001106 2.923336 2.496041 1.490302 0.000000 16 C 3.213942 2.479371 2.882323 2.544116 1.500412 17 C 3.725409 1.499733 2.546052 2.881189 2.480056 18 H 4.772930 2.188694 1.093804 2.155333 3.485429 19 H 4.008574 3.486471 2.156079 1.092912 2.186870 20 H 3.545114 3.494782 3.971573 3.506526 2.195602 21 H 4.393267 2.195038 3.508590 3.970515 3.495500 22 O 3.338318 4.135530 3.600283 2.373129 1.213383 23 O 5.042297 1.213126 2.373909 3.599015 4.135037 16 17 18 19 20 16 C 0.000000 17 C 1.333670 0.000000 18 H 3.949453 3.498766 0.000000 19 H 3.497984 3.949625 2.519540 0.000000 20 H 1.092658 2.137352 5.038902 4.360225 0.000000 21 H 2.137380 1.092657 4.361422 5.039130 2.530186 22 O 2.366311 3.568048 4.503099 2.608865 2.584928 23 O 3.567871 2.366700 2.608458 4.502443 4.495818 21 22 23 21 H 0.000000 22 O 4.495723 0.000000 23 O 2.586229 5.346152 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.421513 -0.093467 -0.529208 2 1 0 3.489966 -0.147206 -0.223730 3 1 0 2.427910 -0.089677 -1.627421 4 6 0 1.642514 -1.223225 0.126651 5 1 0 1.746508 -2.250101 -0.181290 6 6 0 1.133384 -0.756868 1.325464 7 1 0 0.675550 -1.343389 2.103334 8 6 0 1.756382 1.101286 0.133719 9 1 0 1.942146 2.114054 -0.180608 10 6 0 1.200075 0.681871 1.327238 11 1 0 0.795848 1.306232 2.105418 12 6 0 -1.114448 -1.422771 -0.281141 13 6 0 -0.104684 -0.686097 -1.097604 14 6 0 -0.059488 0.683103 -1.106784 15 6 0 -1.002205 1.498396 -0.289726 16 6 0 -1.971183 0.742269 0.570848 17 6 0 -2.021831 -0.590432 0.575051 18 1 0 0.370568 -1.281185 -1.882723 19 1 0 0.466209 1.236531 -1.888971 20 1 0 -2.626323 1.367764 1.181954 21 1 0 -2.722327 -1.160587 1.189972 22 8 0 -1.011448 2.711249 -0.324391 23 8 0 -1.219330 -2.630853 -0.315982 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0622177 1.0395333 0.6804064 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 46 alpha electrons 46 beta electrons nuclear repulsion energy 783.4684651861 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= 5.45D-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=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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) = -575.520725903 A.U. after 14 cycles NFock= 14 Conv=0.86D-08 -V/T= 2.0090 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 46 NBE= 46 NFC= 0 NFV= 0 NROrb= 215 NOA= 46 NOB= 46 NVA= 169 NVB= 169 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= 1.08D-14 1.39D-09 XBig12= 2.36D-01 1.45D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.08D-14 1.39D-09 XBig12= 5.12D-02 3.11D-02. 66 vectors produced by pass 2 Test12= 1.08D-14 1.39D-09 XBig12= 3.19D-04 2.31D-03. 66 vectors produced by pass 3 Test12= 1.08D-14 1.39D-09 XBig12= 6.19D-07 1.05D-04. 66 vectors produced by pass 4 Test12= 1.08D-14 1.39D-09 XBig12= 7.67D-10 3.61D-06. 64 vectors produced by pass 5 Test12= 1.08D-14 1.39D-09 XBig12= 6.77D-13 8.68D-08. 5 vectors produced by pass 6 Test12= 1.08D-14 1.39D-09 XBig12= 5.30D-16 2.42D-09. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 399 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.13455 -19.13292 -10.27617 -10.27495 -10.22214 Alpha occ. eigenvalues -- -10.22189 -10.21536 -10.21467 -10.21380 -10.20447 Alpha occ. eigenvalues -- -10.20406 -10.20291 -10.20121 -1.04035 -1.03796 Alpha occ. eigenvalues -- -0.88638 -0.83245 -0.77135 -0.73146 -0.72512 Alpha occ. eigenvalues -- -0.67994 -0.62027 -0.58505 -0.57788 -0.55248 Alpha occ. eigenvalues -- -0.53775 -0.49343 -0.48222 -0.46615 -0.46565 Alpha occ. eigenvalues -- -0.44732 -0.41881 -0.41460 -0.41068 -0.40001 Alpha occ. eigenvalues -- -0.39802 -0.39545 -0.38599 -0.38168 -0.37095 Alpha occ. eigenvalues -- -0.32758 -0.28963 -0.25515 -0.25320 -0.24683 Alpha occ. eigenvalues -- -0.24057 Alpha virt. eigenvalues -- -0.08803 -0.03842 -0.01075 0.04277 0.06661 Alpha virt. eigenvalues -- 0.07780 0.11092 0.12130 0.12915 0.13354 Alpha virt. eigenvalues -- 0.15441 0.15484 0.16422 0.17618 0.17668 Alpha virt. eigenvalues -- 0.18688 0.19570 0.20903 0.22078 0.26021 Alpha virt. eigenvalues -- 0.27986 0.29820 0.32002 0.33333 0.35766 Alpha virt. eigenvalues -- 0.36404 0.39598 0.44871 0.45498 0.48083 Alpha virt. eigenvalues -- 0.48135 0.51027 0.51682 0.52298 0.54633 Alpha virt. eigenvalues -- 0.55755 0.56020 0.57394 0.58422 0.61986 Alpha virt. eigenvalues -- 0.62036 0.63007 0.66153 0.66385 0.67167 Alpha virt. eigenvalues -- 0.67925 0.68828 0.72852 0.73070 0.75523 Alpha virt. eigenvalues -- 0.76097 0.77620 0.79913 0.80265 0.82044 Alpha virt. eigenvalues -- 0.82112 0.82979 0.83179 0.84041 0.84980 Alpha virt. eigenvalues -- 0.86177 0.86889 0.88774 0.89271 0.91317 Alpha virt. eigenvalues -- 0.92263 0.93023 0.95765 0.96673 0.98803 Alpha virt. eigenvalues -- 0.98906 1.02331 1.03977 1.05726 1.10308 Alpha virt. eigenvalues -- 1.10441 1.12174 1.16152 1.18564 1.22185 Alpha virt. eigenvalues -- 1.22530 1.25714 1.29051 1.29071 1.35831 Alpha virt. eigenvalues -- 1.39314 1.39886 1.40444 1.41973 1.44486 Alpha virt. eigenvalues -- 1.44671 1.46203 1.48817 1.50987 1.53876 Alpha virt. eigenvalues -- 1.56325 1.65551 1.65907 1.69333 1.69827 Alpha virt. eigenvalues -- 1.76809 1.77950 1.78659 1.83206 1.84179 Alpha virt. eigenvalues -- 1.85201 1.85575 1.90019 1.90929 1.91614 Alpha virt. eigenvalues -- 1.91910 1.93140 1.96598 1.97116 2.01024 Alpha virt. eigenvalues -- 2.02912 2.05727 2.06683 2.08609 2.08928 Alpha virt. eigenvalues -- 2.11616 2.12533 2.15093 2.17923 2.18760 Alpha virt. eigenvalues -- 2.20943 2.24602 2.27010 2.28974 2.31654 Alpha virt. eigenvalues -- 2.32257 2.35390 2.36408 2.42171 2.46372 Alpha virt. eigenvalues -- 2.47427 2.52477 2.58101 2.58637 2.60878 Alpha virt. eigenvalues -- 2.63526 2.63642 2.63750 2.67041 2.68299 Alpha virt. eigenvalues -- 2.71859 2.72195 2.80909 2.85644 2.91011 Alpha virt. eigenvalues -- 2.97586 2.97672 2.98915 3.05563 3.18946 Alpha virt. eigenvalues -- 3.28233 4.02225 4.07664 4.11184 4.20403 Alpha virt. eigenvalues -- 4.26342 4.31275 4.35870 4.42123 4.52550 Alpha virt. eigenvalues -- 4.58802 4.61818 4.68571 4.94838 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.131425 0.341451 0.364604 0.361661 -0.041831 -0.068968 2 H 0.341451 0.554605 -0.033796 -0.022458 0.000278 -0.001720 3 H 0.364604 -0.033796 0.571304 -0.033559 -0.001003 0.004758 4 C 0.361661 -0.022458 -0.033559 5.063118 0.366587 0.550928 5 H -0.041831 0.000278 -0.001003 0.366587 0.546714 -0.038078 6 C -0.068968 -0.001720 0.004758 0.550928 -0.038078 4.921537 7 H 0.006652 -0.000205 -0.000111 -0.051064 -0.003460 0.372719 8 C 0.362183 -0.022606 -0.033391 -0.072295 0.004819 -0.045510 9 H -0.042341 0.000335 -0.001042 0.004814 -0.000121 0.006767 10 C -0.068200 -0.001838 0.004694 -0.045355 0.006778 0.493091 11 H 0.006681 -0.000204 -0.000111 0.005952 -0.000110 -0.046806 12 C 0.001605 -0.000033 0.000371 -0.006230 -0.001899 -0.007013 13 C -0.024105 0.003048 -0.003055 0.072303 -0.015664 -0.003268 14 C -0.022886 0.002987 -0.003189 -0.034494 0.002550 -0.037912 15 C 0.001306 -0.000027 0.000368 -0.000349 -0.000013 -0.002416 16 C 0.000111 -0.000001 -0.000005 -0.001352 -0.000036 0.001027 17 C 0.000097 -0.000001 -0.000006 -0.000472 0.000180 0.004393 18 H -0.003775 0.000086 0.001775 -0.008786 -0.000156 -0.000018 19 H -0.003449 0.000079 0.001781 0.000028 -0.000087 0.001062 20 H 0.000000 0.000000 0.000000 0.000011 0.000000 0.000019 21 H 0.000000 0.000000 0.000000 -0.000046 -0.000005 -0.000101 22 O 0.000199 -0.000002 0.000002 -0.000002 0.000000 0.000221 23 O 0.000206 -0.000002 0.000002 -0.004226 0.004530 -0.003561 7 8 9 10 11 12 1 C 0.006652 0.362183 -0.042341 -0.068200 0.006681 0.001605 2 H -0.000205 -0.022606 0.000335 -0.001838 -0.000204 -0.000033 3 H -0.000111 -0.033391 -0.001042 0.004694 -0.000111 0.000371 4 C -0.051064 -0.072295 0.004814 -0.045355 0.005952 -0.006230 5 H -0.003460 0.004819 -0.000121 0.006778 -0.000110 -0.001899 6 C 0.372719 -0.045510 0.006767 0.493091 -0.046806 -0.007013 7 H 0.564311 0.005951 -0.000112 -0.046476 -0.002799 0.001615 8 C 0.005951 5.052154 0.367030 0.553459 -0.051061 -0.000337 9 H -0.000112 0.367030 0.545983 -0.038032 -0.003479 -0.000009 10 C -0.046476 0.553459 -0.038032 4.913951 0.372827 -0.002272 11 H -0.002799 -0.051061 -0.003479 0.372827 0.564663 -0.000052 12 C 0.001615 -0.000337 -0.000009 -0.002272 -0.000052 4.390883 13 C -0.000335 -0.032331 0.002288 -0.036067 -0.000320 0.350226 14 C -0.000326 0.070660 -0.014331 -0.000009 -0.000210 -0.004637 15 C -0.000060 -0.005441 -0.001646 -0.006611 0.001447 -0.018617 16 C 0.000154 -0.000283 0.000168 0.003731 0.000288 -0.015036 17 C 0.000304 -0.001234 -0.000033 0.000827 0.000135 0.374584 18 H -0.000087 0.000164 -0.000080 0.001038 0.000007 -0.028387 19 H 0.000007 -0.007217 0.000072 -0.000229 -0.000086 0.002210 20 H -0.000011 -0.000045 -0.000005 -0.000079 0.000169 0.003203 21 H 0.000177 0.000011 0.000000 0.000017 -0.000010 -0.032149 22 O 0.000000 -0.004218 0.004181 -0.003490 0.000231 -0.000050 23 O 0.000237 -0.000009 0.000000 0.000209 0.000000 0.521188 13 14 15 16 17 18 1 C -0.024105 -0.022886 0.001306 0.000111 0.000097 -0.003775 2 H 0.003048 0.002987 -0.000027 -0.000001 -0.000001 0.000086 3 H -0.003055 -0.003189 0.000368 -0.000005 -0.000006 0.001775 4 C 0.072303 -0.034494 -0.000349 -0.001352 -0.000472 -0.008786 5 H -0.015664 0.002550 -0.000013 -0.000036 0.000180 -0.000156 6 C -0.003268 -0.037912 -0.002416 0.001027 0.004393 -0.000018 7 H -0.000335 -0.000326 -0.000060 0.000154 0.000304 -0.000087 8 C -0.032331 0.070660 -0.005441 -0.000283 -0.001234 0.000164 9 H 0.002288 -0.014331 -0.001646 0.000168 -0.000033 -0.000080 10 C -0.036067 -0.000009 -0.006611 0.003731 0.000827 0.001038 11 H -0.000320 -0.000210 0.001447 0.000288 0.000135 0.000007 12 C 0.350226 -0.004637 -0.018617 -0.015036 0.374584 -0.028387 13 C 5.464346 0.317411 -0.003687 0.001353 -0.112983 0.344028 14 C 0.317411 5.456054 0.354849 -0.113220 0.001495 -0.032205 15 C -0.003687 0.354849 4.386566 0.373699 -0.014977 0.002154 16 C 0.001353 -0.113220 0.373699 5.244664 0.421951 -0.000476 17 C -0.112983 0.001495 -0.014977 0.421951 5.243728 0.005908 18 H 0.344028 -0.032205 0.002154 -0.000476 0.005908 0.560277 19 H -0.033121 0.343806 -0.028177 0.006012 -0.000482 -0.006828 20 H -0.000796 0.007012 -0.031912 0.338912 -0.033976 0.000017 21 H 0.006972 -0.000791 0.003182 -0.033720 0.339066 -0.000148 22 O 0.006071 -0.073780 0.521296 -0.066950 0.006031 -0.000062 23 O -0.073549 0.006007 -0.000044 0.005942 -0.066548 0.002169 19 20 21 22 23 1 C -0.003449 0.000000 0.000000 0.000199 0.000206 2 H 0.000079 0.000000 0.000000 -0.000002 -0.000002 3 H 0.001781 0.000000 0.000000 0.000002 0.000002 4 C 0.000028 0.000011 -0.000046 -0.000002 -0.004226 5 H -0.000087 0.000000 -0.000005 0.000000 0.004530 6 C 0.001062 0.000019 -0.000101 0.000221 -0.003561 7 H 0.000007 -0.000011 0.000177 0.000000 0.000237 8 C -0.007217 -0.000045 0.000011 -0.004218 -0.000009 9 H 0.000072 -0.000005 0.000000 0.004181 0.000000 10 C -0.000229 -0.000079 0.000017 -0.003490 0.000209 11 H -0.000086 0.000169 -0.000010 0.000231 0.000000 12 C 0.002210 0.003203 -0.032149 -0.000050 0.521188 13 C -0.033121 -0.000796 0.006972 0.006071 -0.073549 14 C 0.343806 0.007012 -0.000791 -0.073780 0.006007 15 C -0.028177 -0.031912 0.003182 0.521296 -0.000044 16 C 0.006012 0.338912 -0.033720 -0.066950 0.005942 17 C -0.000482 -0.033976 0.339066 0.006031 -0.066548 18 H -0.006828 0.000017 -0.000148 -0.000062 0.002169 19 H 0.561391 -0.000148 0.000017 0.002056 -0.000063 20 H -0.000148 0.563640 -0.006885 0.002465 -0.000069 21 H 0.000017 -0.006885 0.563684 -0.000070 0.002431 22 O 0.002056 0.002465 -0.000070 8.100382 0.000000 23 O -0.000063 -0.000069 0.002431 0.000000 8.097770 Mulliken charges: 1 1 C -0.302629 2 H 0.180025 3 H 0.159611 4 C -0.144714 5 H 0.170027 6 C -0.101150 7 H 0.152918 8 C -0.140454 9 H 0.169592 10 C -0.101965 11 H 0.152848 12 C 0.470837 13 C -0.228768 14 C -0.224840 15 C 0.469111 16 C -0.166933 17 C -0.167984 18 H 0.163386 19 H 0.161367 20 H 0.158477 21 H 0.158368 22 O -0.494511 23 O -0.492620 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.037007 4 C 0.025313 6 C 0.051768 8 C 0.029138 10 C 0.050883 12 C 0.470837 13 C -0.065383 14 C -0.063473 15 C 0.469111 16 C -0.008456 17 C -0.009616 22 O -0.494511 23 O -0.492620 APT charges: 1 1 C -1.012879 2 H 0.643377 3 H 0.425514 4 C -0.462638 5 H 0.530710 6 C -0.511617 7 H 0.480708 8 C -0.455806 9 H 0.533294 10 C -0.511277 11 H 0.483105 12 C -0.445059 13 C -0.501786 14 C -0.501842 15 C -0.444132 16 C -0.505107 17 C -0.503536 18 H 0.501703 19 H 0.498671 20 H 0.622380 21 H 0.622831 22 O 0.254438 23 O 0.258948 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.056012 4 C 0.068072 6 C -0.030909 8 C 0.077487 10 C -0.028172 12 C -0.445059 13 C -0.000083 14 C -0.003171 15 C -0.444132 16 C 0.117273 17 C 0.119295 22 O 0.254438 23 O 0.258948 Electronic spatial extent (au): = 1837.8919 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.5195 Y= -0.1269 Z= 0.7416 Tot= 2.6295 Quadrupole moment (field-independent basis, Debye-Ang): XX= -69.0352 YY= -90.5368 ZZ= -70.0819 XY= -0.7856 XZ= -5.5723 YZ= 0.2936 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.5161 YY= -13.9855 ZZ= 6.4694 XY= -0.7856 XZ= -5.5723 YZ= 0.2936 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.9111 YYY= -2.9873 ZZZ= -0.5759 XYY= 25.9336 XXY= 2.3221 XXZ= -0.6677 XZZ= -3.3736 YZZ= 0.1093 YYZ= 7.6443 XYZ= 0.3049 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1025.7240 YYYY= -1091.0327 ZZZZ= -370.7249 XXXY= -1.6926 XXXZ= -35.8157 YYYX= -3.4919 YYYZ= 2.1234 ZZZX= -11.6534 ZZZY= 0.5625 XXYY= -343.5500 XXZZ= -241.2243 YYZZ= -206.5371 XXYZ= 0.2296 YYXZ= -14.8284 ZZXY= 1.0137 N-N= 7.834684651861D+02 E-N=-2.905850776768D+03 KE= 5.703891179863D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 181.638 3.321 285.540 -1.420 -0.665 167.746 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 -0.002677700 -0.000027484 0.002511970 2 1 -0.004020765 -0.000048449 -0.005892968 3 1 -0.004217892 -0.000023602 -0.000593916 4 6 0.004876571 0.007431471 0.006282461 5 1 -0.002839184 -0.005799011 0.002264938 6 6 -0.003724816 0.024766578 0.012959580 7 1 -0.002886756 -0.004163683 -0.002279406 8 6 0.005341252 -0.007825829 0.005098333 9 1 -0.002649035 0.006146631 0.002144941 10 6 -0.003448351 -0.024940420 0.012346897 11 1 -0.002839364 0.004175524 -0.002353932 12 6 0.006262317 0.021967972 -0.003041048 13 6 0.005153486 -0.021133447 -0.008802433 14 6 0.004926739 0.021392172 -0.008863407 15 6 0.005906671 -0.022352997 -0.002292827 16 6 0.000913877 0.015526770 0.002242211 17 6 0.000501741 -0.015550760 0.002605004 18 1 -0.003437380 0.002995867 -0.005916135 19 1 -0.003063296 -0.002889194 -0.005652975 20 1 0.002128394 -0.002627509 0.000932276 21 1 0.002164830 0.002602549 0.000847707 22 8 -0.001104649 0.020173268 -0.002609680 23 8 -0.001266693 -0.019796417 -0.001937590 ------------------------------------------------------------------- Cartesian Forces: Max 0.024940420 RMS 0.009070138 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.020278317 RMS 0.004542374 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 --- -0.01489 0.00524 0.00574 0.00640 0.00859 Eigenvalues --- 0.01129 0.01216 0.01320 0.01538 0.01814 Eigenvalues --- 0.01909 0.02148 0.02155 0.02741 0.03070 Eigenvalues --- 0.03364 0.03511 0.03605 0.03976 0.04086 Eigenvalues --- 0.04248 0.04549 0.05233 0.05357 0.05581 Eigenvalues --- 0.06315 0.07235 0.07298 0.08865 0.09941 Eigenvalues --- 0.10212 0.10721 0.10905 0.11799 0.13814 Eigenvalues --- 0.15676 0.15743 0.17349 0.20173 0.21214 Eigenvalues --- 0.22356 0.23956 0.25179 0.28113 0.28877 Eigenvalues --- 0.29771 0.30759 0.31010 0.33524 0.34410 Eigenvalues --- 0.34618 0.35030 0.35103 0.37611 0.38461 Eigenvalues --- 0.38552 0.38603 0.39179 0.42955 0.45952 Eigenvalues --- 0.59478 0.88514 0.88670 Eigenvectors required to have negative eigenvalues: R7 R12 D70 D68 D8 1 0.52311 0.50953 0.17820 -0.17495 0.16581 D17 D2 D11 D58 D77 1 -0.16550 0.14220 -0.14111 -0.13873 0.13194 RFO step: Lambda0=1.985010348D-03 Lambda=-1.54917534D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05103906 RMS(Int)= 0.00209609 Iteration 2 RMS(Cart)= 0.00184041 RMS(Int)= 0.00111300 Iteration 3 RMS(Cart)= 0.00000492 RMS(Int)= 0.00111299 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00111299 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.10244 -0.00589 0.00000 -0.01798 -0.01798 2.08445 R2 2.07537 -0.00390 0.00000 -0.01235 -0.01235 2.06303 R3 2.87421 -0.00660 0.00000 -0.01838 -0.01878 2.85544 R4 2.87170 -0.00661 0.00000 -0.01811 -0.01846 2.85325 R5 2.03540 0.00475 0.00000 0.01270 0.01270 2.04810 R6 2.61429 0.00606 0.00000 0.03730 0.03722 2.65151 R7 4.15740 0.01811 0.00000 -0.02073 -0.02065 4.13675 R8 2.03416 0.00509 0.00000 0.01412 0.01412 2.04827 R9 2.72174 -0.01642 0.00000 -0.07983 -0.07987 2.64187 R10 2.03443 0.00506 0.00000 0.01321 0.01321 2.04764 R11 2.61157 0.00602 0.00000 0.03695 0.03700 2.64857 R12 4.23025 0.01702 0.00000 -0.03209 -0.03194 4.19830 R13 2.03424 0.00508 0.00000 0.01408 0.01408 2.04832 R14 2.82128 -0.00464 0.00000 -0.02129 -0.02126 2.80002 R15 2.83408 -0.00479 0.00000 -0.02193 -0.02195 2.81214 R16 2.29248 0.01984 0.00000 0.02528 0.02528 2.31776 R17 2.58888 0.01643 0.00000 0.06091 0.06147 2.65035 R18 2.06699 -0.00583 0.00000 -0.01460 -0.01460 2.05239 R19 2.81626 -0.00457 0.00000 -0.02082 -0.02080 2.79546 R20 2.06530 -0.00538 0.00000 -0.01338 -0.01338 2.05192 R21 2.83537 -0.00477 0.00000 -0.02207 -0.02210 2.81327 R22 2.29296 0.02028 0.00000 0.02570 0.02570 2.31866 R23 2.52027 0.01057 0.00000 0.01975 0.01971 2.53998 R24 2.06482 -0.00336 0.00000 -0.00977 -0.00977 2.05505 R25 2.06482 -0.00334 0.00000 -0.00979 -0.00979 2.05504 A1 1.84329 0.00205 0.00000 0.03086 0.03095 1.87424 A2 1.91515 -0.00221 0.00000 -0.01818 -0.01875 1.89640 A3 1.91615 -0.00204 0.00000 -0.01759 -0.01813 1.89803 A4 2.02278 -0.00002 0.00000 0.00178 0.00226 2.02503 A5 2.02202 -0.00013 0.00000 0.00195 0.00237 2.02439 A6 1.74335 0.00192 0.00000 -0.00400 -0.00433 1.73902 A7 2.13581 0.00241 0.00000 0.02784 0.02536 2.16117 A8 1.88784 -0.00288 0.00000 -0.02532 -0.02745 1.86039 A9 1.55624 0.00003 0.00000 0.00621 0.00672 1.56297 A10 2.22015 -0.00086 0.00000 -0.03823 -0.04174 2.17841 A11 1.72172 -0.00287 0.00000 0.02844 0.02930 1.75102 A12 1.67865 0.00766 0.00000 0.08425 0.08480 1.76345 A13 2.21312 -0.00229 0.00000 -0.02623 -0.02619 2.18693 A14 1.89734 0.00110 0.00000 0.00402 0.00367 1.90100 A15 2.16892 0.00117 0.00000 0.01966 0.01935 2.18828 A16 2.13734 0.00245 0.00000 0.02939 0.02695 2.16429 A17 1.89055 -0.00298 0.00000 -0.02538 -0.02768 1.86288 A18 1.53722 0.00046 0.00000 0.01058 0.01107 1.54829 A19 2.22322 -0.00069 0.00000 -0.03631 -0.03973 2.18349 A20 1.72532 -0.00328 0.00000 0.02289 0.02363 1.74896 A21 1.66630 0.00771 0.00000 0.08636 0.08704 1.75334 A22 1.89730 0.00131 0.00000 0.00435 0.00415 1.90145 A23 2.16867 0.00112 0.00000 0.01991 0.01955 2.18822 A24 2.21361 -0.00243 0.00000 -0.02667 -0.02669 2.18692 A25 2.03484 -0.00124 0.00000 -0.00016 -0.00047 2.03438 A26 2.13430 0.00278 0.00000 0.00724 0.00734 2.14163 A27 2.11387 -0.00153 0.00000 -0.00680 -0.00670 2.10717 A28 1.68338 0.00402 0.00000 0.03168 0.03214 1.71552 A29 1.79419 -0.00366 0.00000 -0.00954 -0.00983 1.78436 A30 1.49225 0.00203 0.00000 0.08204 0.08250 1.57476 A31 2.11663 0.00001 0.00000 -0.00532 -0.00597 2.11066 A32 2.00199 -0.00157 0.00000 -0.00830 -0.01167 1.99032 A33 2.12304 0.00089 0.00000 -0.01746 -0.01928 2.10377 A34 1.78212 -0.00380 0.00000 -0.01114 -0.01139 1.77073 A35 1.67812 0.00412 0.00000 0.03267 0.03307 1.71119 A36 1.48251 0.00206 0.00000 0.08317 0.08359 1.56610 A37 2.12024 -0.00002 0.00000 -0.00536 -0.00599 2.11425 A38 2.12558 0.00092 0.00000 -0.01612 -0.01792 2.10765 A39 2.00383 -0.00149 0.00000 -0.00658 -0.01005 1.99377 A40 2.03452 -0.00133 0.00000 -0.00037 -0.00069 2.03383 A41 2.13647 0.00286 0.00000 0.00722 0.00734 2.14381 A42 2.11203 -0.00152 0.00000 -0.00662 -0.00650 2.10553 A43 2.12929 0.00135 0.00000 0.00399 0.00354 2.13283 A44 2.00370 0.00030 0.00000 0.01072 0.01079 2.01450 A45 2.15018 -0.00166 0.00000 -0.01483 -0.01475 2.13543 A46 2.12918 0.00118 0.00000 0.00301 0.00257 2.13174 A47 2.00377 0.00035 0.00000 0.01118 0.01124 2.01501 A48 2.15023 -0.00154 0.00000 -0.01433 -0.01426 2.13597 D1 -1.26277 -0.00021 0.00000 0.01693 0.01843 -1.24434 D2 1.60047 -0.00505 0.00000 -0.11363 -0.11409 1.48638 D3 -3.00318 0.00296 0.00000 -0.02344 -0.02407 -3.02725 D4 0.82237 0.00077 0.00000 0.04464 0.04606 0.86843 D5 -2.59758 -0.00408 0.00000 -0.08592 -0.08646 -2.68404 D6 -0.91805 0.00394 0.00000 0.00427 0.00356 -0.91448 D7 3.00781 0.00197 0.00000 0.04519 0.04715 3.05496 D8 -0.41214 -0.00288 0.00000 -0.08538 -0.08537 -0.49751 D9 1.26739 0.00514 0.00000 0.00481 0.00465 1.27205 D10 1.28766 0.00027 0.00000 -0.01601 -0.01753 1.27013 D11 -1.60258 0.00513 0.00000 0.11453 0.11496 -1.48762 D12 3.02031 -0.00316 0.00000 0.01997 0.02059 3.04090 D13 -0.79772 -0.00077 0.00000 -0.04429 -0.04574 -0.84346 D14 2.59523 0.00409 0.00000 0.08624 0.08676 2.68198 D15 0.93493 -0.00419 0.00000 -0.00831 -0.00762 0.92732 D16 -2.98368 -0.00204 0.00000 -0.04473 -0.04675 -3.03043 D17 0.40927 0.00282 0.00000 0.08581 0.08574 0.49501 D18 -1.25103 -0.00546 0.00000 -0.00874 -0.00863 -1.25966 D19 -2.95374 0.00158 0.00000 0.02696 0.02552 -2.92822 D20 0.27888 0.00171 0.00000 0.05615 0.05575 0.33463 D21 -0.10781 -0.00293 0.00000 -0.09798 -0.09486 -0.20267 D22 3.12482 -0.00280 0.00000 -0.06879 -0.06463 3.06019 D23 1.73852 -0.00066 0.00000 -0.00453 -0.00418 1.73434 D24 -1.31203 -0.00053 0.00000 0.02465 0.02605 -1.28598 D25 -2.84568 -0.00018 0.00000 -0.00401 -0.00343 -2.84911 D26 -0.67876 0.00017 0.00000 -0.00132 -0.00138 -0.68014 D27 1.44094 0.00136 0.00000 -0.00179 -0.00254 1.43840 D28 1.29695 -0.00241 0.00000 -0.03560 -0.03341 1.26354 D29 -2.81931 -0.00205 0.00000 -0.03291 -0.03136 -2.85068 D30 -0.69961 -0.00087 0.00000 -0.03339 -0.03252 -0.73213 D31 -0.95754 -0.00293 0.00000 -0.02710 -0.02714 -0.98468 D32 1.20938 -0.00257 0.00000 -0.02441 -0.02509 1.18428 D33 -2.95411 -0.00139 0.00000 -0.02488 -0.02625 -2.98036 D34 -0.00557 -0.00008 0.00000 0.00039 0.00040 -0.00517 D35 3.05027 -0.00021 0.00000 -0.02986 -0.03185 3.01843 D36 -3.05896 0.00027 0.00000 0.03158 0.03358 -3.02538 D37 -0.00312 0.00014 0.00000 0.00133 0.00134 -0.00178 D38 -0.27054 -0.00157 0.00000 -0.05678 -0.05637 -0.32691 D39 2.95961 -0.00166 0.00000 -0.02852 -0.02704 2.93256 D40 3.13832 0.00304 0.00000 0.06970 0.06559 -3.07927 D41 0.08528 0.00295 0.00000 0.09796 0.09492 0.18020 D42 1.29645 0.00119 0.00000 -0.01943 -0.02095 1.27550 D43 -1.75659 0.00110 0.00000 0.00883 0.00838 -1.74821 D44 0.67754 -0.00025 0.00000 0.00231 0.00245 0.67999 D45 2.84308 0.00005 0.00000 0.00440 0.00389 2.84696 D46 -1.44229 -0.00149 0.00000 0.00269 0.00359 -1.43869 D47 2.81671 0.00212 0.00000 0.03520 0.03372 2.85043 D48 -1.30093 0.00242 0.00000 0.03729 0.03515 -1.26578 D49 0.69689 0.00088 0.00000 0.03558 0.03486 0.73175 D50 -1.21133 0.00273 0.00000 0.02718 0.02762 -1.18370 D51 0.95421 0.00303 0.00000 0.02928 0.02906 0.98327 D52 2.95203 0.00149 0.00000 0.02757 0.02876 2.98080 D53 1.85368 -0.00243 0.00000 -0.04690 -0.04702 1.80666 D54 -0.05292 -0.00073 0.00000 -0.05518 -0.05498 -0.10790 D55 -2.89362 0.00149 0.00000 0.05741 0.05733 -2.83629 D56 -1.30766 -0.00194 0.00000 -0.03129 -0.03135 -1.33901 D57 3.06892 -0.00024 0.00000 -0.03956 -0.03931 3.02961 D58 0.22823 0.00198 0.00000 0.07302 0.07300 0.30122 D59 0.04631 0.00080 0.00000 0.05637 0.05648 0.10279 D60 -3.10103 0.00022 0.00000 0.03044 0.03032 -3.07071 D61 -3.07578 0.00026 0.00000 0.04078 0.04097 -3.03481 D62 0.06006 -0.00031 0.00000 0.01485 0.01481 0.07488 D63 0.00114 0.00003 0.00000 -0.00063 -0.00067 0.00047 D64 -1.83249 -0.00242 0.00000 -0.03119 -0.03125 -1.86375 D65 1.59878 0.00033 0.00000 0.08839 0.08777 1.68655 D66 1.84823 0.00247 0.00000 0.02982 0.02983 1.87806 D67 0.01459 0.00002 0.00000 -0.00073 -0.00076 0.01384 D68 -2.83732 0.00277 0.00000 0.11884 0.11826 -2.71905 D69 -1.61515 -0.00034 0.00000 -0.08881 -0.08820 -1.70336 D70 2.83440 -0.00279 0.00000 -0.11936 -0.11879 2.71561 D71 -0.01751 -0.00004 0.00000 0.00021 0.00023 -0.01728 D72 -1.85842 0.00254 0.00000 0.04911 0.04921 -1.80922 D73 1.30297 0.00216 0.00000 0.03606 0.03613 1.33910 D74 0.03109 0.00072 0.00000 0.05612 0.05592 0.08701 D75 -3.09071 0.00034 0.00000 0.04307 0.04285 -3.04786 D76 2.90188 -0.00149 0.00000 -0.05718 -0.05716 2.84473 D77 -0.21991 -0.00187 0.00000 -0.07023 -0.07023 -0.29014 D78 -0.03829 -0.00073 0.00000 -0.05613 -0.05625 -0.09454 D79 3.10821 -0.00019 0.00000 -0.03059 -0.03047 3.07774 D80 3.08380 -0.00030 0.00000 -0.04311 -0.04332 3.04048 D81 -0.05289 0.00024 0.00000 -0.01757 -0.01754 -0.07042 D82 -0.00101 -0.00003 0.00000 -0.00027 -0.00026 -0.00128 D83 -3.13637 0.00059 0.00000 0.02776 0.02762 -3.10875 D84 3.13526 -0.00061 0.00000 -0.02790 -0.02775 3.10751 D85 -0.00010 0.00001 0.00000 0.00013 0.00013 0.00003 Item Value Threshold Converged? Maximum Force 0.020278 0.000450 NO RMS Force 0.004542 0.000300 NO Maximum Displacement 0.276550 0.001800 NO RMS Displacement 0.051191 0.001200 NO Predicted change in Energy=-7.836777D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.010788 -0.000708 -0.012783 2 1 0 -0.052695 0.001181 1.089464 3 1 0 1.042682 -0.001693 -0.299177 4 6 0 -0.838450 -1.156057 -0.525970 5 1 0 -0.546692 -2.195660 -0.432463 6 6 0 -2.163148 -0.699170 -0.597882 7 1 0 -3.034695 -1.326026 -0.747203 8 6 0 -0.836452 1.151946 -0.531807 9 1 0 -0.536172 2.190924 -0.464996 10 6 0 -2.160696 0.698824 -0.605512 11 1 0 -3.029819 1.327024 -0.763244 12 6 0 -1.163199 -1.502550 -3.300415 13 6 0 -0.138434 -0.733168 -2.556531 14 6 0 -0.130272 0.669082 -2.582140 15 6 0 -1.152641 1.426322 -3.336897 16 6 0 -2.242973 0.629185 -3.963020 17 6 0 -2.248332 -0.714792 -3.945724 18 1 0 0.775322 -1.286855 -2.361471 19 1 0 0.784286 1.222666 -2.391991 20 1 0 -3.017866 1.207846 -4.460332 21 1 0 -3.027578 -1.300356 -4.427908 22 8 0 -1.120375 2.646681 -3.460046 23 8 0 -1.134704 -2.725047 -3.395322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.103045 0.000000 3 H 1.091706 1.768667 0.000000 4 C 1.511031 2.136875 2.218704 0.000000 5 H 2.298073 2.717794 2.712447 1.083809 0.000000 6 C 2.337273 2.791351 3.294397 1.403119 2.209021 7 H 3.382285 3.745283 4.310405 2.213894 2.654333 8 C 1.509873 2.137066 2.217238 2.308011 3.361592 9 H 2.298646 2.728565 2.706999 3.361156 4.386717 10 C 2.337258 2.793441 3.293356 2.279307 3.318582 11 H 3.382397 3.748820 4.308841 3.320254 4.322573 12 C 3.793692 4.771316 4.015708 2.814793 3.014237 13 C 2.650178 3.720202 2.650612 2.189072 2.610981 14 C 2.657910 3.732664 2.652862 2.839098 3.605726 15 C 3.793412 4.778450 4.010787 3.829975 4.682058 16 C 4.580806 5.542499 4.961580 4.119840 4.829281 17 C 4.580888 5.539544 4.963526 3.725211 4.175111 18 H 2.790785 3.775395 2.444623 2.447535 2.508928 19 H 2.790952 3.783264 2.438379 3.431272 4.158870 20 H 5.503072 6.406911 5.938539 5.081052 5.823597 21 H 5.503038 6.401977 5.941377 4.476407 4.787478 22 O 4.485919 5.369977 4.656587 4.811351 5.739655 23 O 4.486288 5.358765 4.663023 3.283698 3.066682 6 7 8 9 10 6 C 0.000000 7 H 1.083899 0.000000 8 C 2.278404 3.319490 0.000000 9 H 3.319240 4.323331 1.083562 0.000000 10 C 1.398017 2.209970 1.401562 2.210246 0.000000 11 H 2.209961 2.653103 2.212482 2.655852 1.083924 12 C 2.991488 3.170575 3.849455 4.698352 3.619882 13 C 2.817256 3.466046 2.853138 3.617047 3.153825 14 C 3.153091 3.972798 2.221647 2.638761 2.833825 15 C 3.611239 4.221855 2.836158 3.035204 3.000982 16 C 3.618709 3.845927 3.744970 4.193849 3.359237 17 C 3.348962 3.350001 4.139196 4.846663 3.628085 18 H 3.477100 4.138070 3.448658 4.172719 3.955567 19 H 3.949639 4.877066 2.468213 2.528724 3.484083 20 H 4.391557 4.495344 4.493885 4.804993 3.981643 21 H 3.972123 3.680801 5.098473 5.839590 4.399876 22 O 4.524830 5.177503 3.299914 3.085342 3.608986 23 O 3.603823 3.546795 4.829053 5.754287 4.534158 11 12 13 14 15 11 H 0.000000 12 C 4.234146 0.000000 13 C 3.977483 1.481706 0.000000 14 C 3.485491 2.509749 1.402507 0.000000 15 C 3.187060 2.929119 2.510176 1.479294 0.000000 16 C 3.368185 2.479769 2.874595 2.524268 1.488717 17 C 3.861076 1.488120 2.526234 2.874134 2.481044 18 H 4.885263 2.164717 1.086079 2.166676 3.468404 19 H 4.148627 3.470552 2.168818 1.085831 2.164720 20 H 3.699028 3.483022 3.960191 3.486556 2.188356 21 H 4.509200 2.188158 3.488682 3.959789 3.484317 22 O 3.558119 4.152522 3.633721 2.379480 1.226981 23 O 5.190238 1.226506 2.379854 3.631839 4.151819 16 17 18 19 20 16 C 0.000000 17 C 1.344100 0.000000 18 H 3.917432 3.461155 0.000000 19 H 3.461885 3.919771 2.509723 0.000000 20 H 1.087486 2.133903 5.001702 4.328350 0.000000 21 H 2.134211 1.087479 4.328093 5.004089 2.508430 22 O 2.362942 3.578781 4.502582 2.606971 2.582884 23 O 3.577907 2.363098 2.604887 4.502625 4.488674 21 22 23 21 H 0.000000 22 O 4.489240 0.000000 23 O 2.584367 5.372137 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.387787 -0.037602 -0.623060 2 1 0 3.450659 -0.065365 -0.329391 3 1 0 2.350840 -0.032436 -1.714128 4 6 0 1.667857 -1.177463 0.059314 5 1 0 1.798149 -2.219643 -0.208131 6 6 0 1.306071 -0.716831 1.334332 7 1 0 0.944143 -1.338134 2.145399 8 6 0 1.723982 1.129853 0.066961 9 1 0 1.885503 2.166204 -0.205059 10 6 0 1.336368 0.680855 1.336815 11 1 0 1.000172 1.314373 2.149538 12 6 0 -1.115280 -1.448556 -0.262739 13 6 0 -0.135925 -0.701033 -1.085859 14 6 0 -0.121697 0.701383 -1.093038 15 6 0 -1.070506 1.480217 -0.267514 16 6 0 -1.951068 0.701874 0.646308 17 6 0 -1.971192 -0.642072 0.649128 18 1 0 0.248812 -1.261139 -1.933107 19 1 0 0.287877 1.248277 -1.936949 20 1 0 -2.597356 1.294884 1.289175 21 1 0 -2.634704 -1.213263 1.294189 22 8 0 -1.150484 2.703403 -0.321391 23 8 0 -1.233576 -2.668091 -0.318037 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0478720 1.0093349 0.6695734 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 46 alpha electrons 46 beta electrons nuclear repulsion energy 778.5941460414 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= 5.81D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 2_ 2nd Try out\Endo_B3LYP_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999714 -0.001278 -0.020989 -0.011357 Ang= -2.74 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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) = -575.528521865 A.U. after 14 cycles NFock= 14 Conv=0.30D-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 0.001673847 0.000040616 0.000437973 2 1 -0.000971901 0.000018293 -0.000188998 3 1 -0.000079151 -0.000033746 -0.000122739 4 6 0.000198172 -0.000070228 0.000155852 5 1 -0.000945759 -0.000539417 0.001303257 6 6 -0.001172621 -0.002384256 0.002506947 7 1 -0.000047973 -0.000340272 -0.000556036 8 6 0.000394371 -0.000233605 -0.000549710 9 1 -0.000999671 0.000613071 0.001427617 10 6 -0.001148386 0.002463178 0.002307855 11 1 -0.000056006 0.000328572 -0.000574879 12 6 0.000911006 0.001299781 -0.001121398 13 6 0.000423679 -0.003045474 -0.000946831 14 6 0.000246117 0.003290218 -0.000274595 15 6 0.000823550 -0.001356122 -0.001138038 16 6 -0.000361622 0.001088631 0.000502170 17 6 -0.000383031 -0.001072912 0.000478408 18 1 0.000438162 0.000555683 -0.001008390 19 1 0.000499797 -0.000621638 -0.001069933 20 1 -0.000076086 -0.000207938 0.000044486 21 1 -0.000053488 0.000210729 0.000007775 22 8 0.000378368 0.001191861 -0.000868247 23 8 0.000308625 -0.001195022 -0.000752546 ------------------------------------------------------------------- Cartesian Forces: Max 0.003290218 RMS 0.001060507 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003556445 RMS 0.000649621 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 --- -0.01381 0.00524 0.00573 0.00636 0.00859 Eigenvalues --- 0.01127 0.01215 0.01318 0.01552 0.01813 Eigenvalues --- 0.01906 0.02147 0.02155 0.02728 0.03067 Eigenvalues --- 0.03327 0.03511 0.03615 0.03974 0.04124 Eigenvalues --- 0.04261 0.04522 0.05234 0.05351 0.05558 Eigenvalues --- 0.06311 0.07204 0.07280 0.08850 0.09900 Eigenvalues --- 0.10211 0.10607 0.10890 0.11794 0.13789 Eigenvalues --- 0.15648 0.15710 0.17334 0.20169 0.21199 Eigenvalues --- 0.22355 0.23940 0.25154 0.28111 0.28983 Eigenvalues --- 0.29794 0.30772 0.31005 0.33524 0.34410 Eigenvalues --- 0.34617 0.35034 0.35103 0.37589 0.38460 Eigenvalues --- 0.38552 0.38602 0.39171 0.42937 0.45945 Eigenvalues --- 0.59456 0.88494 0.88664 Eigenvectors required to have negative eigenvalues: R7 R12 D70 D68 D8 1 0.52056 0.50977 0.18049 -0.17692 0.16545 D17 D58 D2 D11 D77 1 -0.16500 -0.14159 0.14072 -0.13950 0.13503 RFO step: Lambda0=1.051090158D-04 Lambda=-1.24866453D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02767647 RMS(Int)= 0.00055249 Iteration 2 RMS(Cart)= 0.00067073 RMS(Int)= 0.00021623 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00021623 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08445 -0.00015 0.00000 -0.00065 -0.00065 2.08380 R2 2.06303 -0.00005 0.00000 -0.00065 -0.00065 2.06238 R3 2.85544 0.00067 0.00000 0.00313 0.00322 2.85866 R4 2.85325 0.00068 0.00000 0.00413 0.00427 2.85751 R5 2.04810 0.00038 0.00000 0.00181 0.00181 2.04991 R6 2.65151 0.00098 0.00000 0.00394 0.00385 2.65536 R7 4.13675 0.00356 0.00000 0.01700 0.01703 4.15377 R8 2.04827 0.00031 0.00000 0.00105 0.00105 2.04932 R9 2.64187 0.00251 0.00000 0.00791 0.00775 2.64962 R10 2.04764 0.00040 0.00000 0.00198 0.00198 2.04961 R11 2.64857 0.00096 0.00000 0.00518 0.00517 2.65374 R12 4.19830 0.00319 0.00000 -0.00963 -0.00965 4.18865 R13 2.04832 0.00032 0.00000 0.00103 0.00103 2.04935 R14 2.80002 0.00009 0.00000 -0.00175 -0.00179 2.79823 R15 2.81214 0.00011 0.00000 0.00013 0.00022 2.81236 R16 2.31776 0.00126 0.00000 0.00173 0.00173 2.31949 R17 2.65035 0.00255 0.00000 0.01151 0.01140 2.66175 R18 2.05239 -0.00010 0.00000 0.00047 0.00047 2.05287 R19 2.79546 0.00013 0.00000 0.00034 0.00025 2.79571 R20 2.05192 -0.00008 0.00000 0.00065 0.00065 2.05258 R21 2.81327 0.00009 0.00000 -0.00048 -0.00043 2.81284 R22 2.31866 0.00128 0.00000 0.00142 0.00142 2.32008 R23 2.53998 0.00088 0.00000 0.00178 0.00191 2.54189 R24 2.05505 -0.00008 0.00000 -0.00024 -0.00024 2.05481 R25 2.05504 -0.00008 0.00000 -0.00024 -0.00024 2.05480 A1 1.87424 0.00042 0.00000 0.00901 0.00904 1.88328 A2 1.89640 -0.00050 0.00000 -0.00741 -0.00749 1.88891 A3 1.89803 -0.00047 0.00000 -0.00824 -0.00829 1.88973 A4 2.02503 0.00002 0.00000 0.00268 0.00271 2.02774 A5 2.02439 0.00000 0.00000 0.00327 0.00327 2.02766 A6 1.73902 0.00043 0.00000 -0.00160 -0.00159 1.73743 A7 2.16117 0.00030 0.00000 -0.00107 -0.00126 2.15991 A8 1.86039 -0.00007 0.00000 -0.00167 -0.00178 1.85861 A9 1.56297 -0.00035 0.00000 -0.00355 -0.00359 1.55937 A10 2.17841 -0.00062 0.00000 -0.01374 -0.01426 2.16415 A11 1.75102 0.00015 0.00000 0.02538 0.02551 1.77652 A12 1.76345 0.00114 0.00000 0.01422 0.01429 1.77773 A13 2.18693 -0.00013 0.00000 -0.00150 -0.00154 2.18539 A14 1.90100 -0.00026 0.00000 -0.00152 -0.00148 1.89952 A15 2.18828 0.00038 0.00000 0.00205 0.00200 2.19027 A16 2.16429 0.00030 0.00000 -0.00197 -0.00245 2.16184 A17 1.86288 -0.00007 0.00000 -0.00283 -0.00305 1.85983 A18 1.54829 -0.00023 0.00000 0.00247 0.00239 1.55069 A19 2.18349 -0.00062 0.00000 -0.01620 -0.01703 2.16646 A20 1.74896 0.00006 0.00000 0.02821 0.02842 1.77737 A21 1.75334 0.00121 0.00000 0.01950 0.01956 1.77290 A22 1.90145 -0.00026 0.00000 -0.00177 -0.00165 1.89980 A23 2.18822 0.00038 0.00000 0.00201 0.00190 2.19012 A24 2.18692 -0.00013 0.00000 -0.00135 -0.00143 2.18550 A25 2.03438 -0.00002 0.00000 -0.00052 -0.00123 2.03315 A26 2.14163 0.00016 0.00000 0.00050 0.00086 2.14249 A27 2.10717 -0.00014 0.00000 0.00002 0.00037 2.10754 A28 1.71552 0.00073 0.00000 0.01652 0.01672 1.73224 A29 1.78436 -0.00028 0.00000 -0.00423 -0.00422 1.78015 A30 1.57476 0.00040 0.00000 0.02404 0.02399 1.59874 A31 2.11066 -0.00018 0.00000 -0.00283 -0.00328 2.10738 A32 1.99032 0.00007 0.00000 -0.00079 -0.00104 1.98928 A33 2.10377 -0.00023 0.00000 -0.01104 -0.01108 2.09269 A34 1.77073 -0.00024 0.00000 0.00171 0.00176 1.77249 A35 1.71119 0.00074 0.00000 0.01884 0.01903 1.73021 A36 1.56610 0.00043 0.00000 0.03069 0.03075 1.59684 A37 2.11425 -0.00020 0.00000 -0.00444 -0.00508 2.10916 A38 2.10765 -0.00024 0.00000 -0.01297 -0.01328 2.09438 A39 1.99377 0.00009 0.00000 -0.00207 -0.00260 1.99117 A40 2.03383 -0.00002 0.00000 -0.00007 -0.00087 2.03296 A41 2.14381 0.00015 0.00000 -0.00063 -0.00023 2.14358 A42 2.10553 -0.00012 0.00000 0.00070 0.00110 2.10663 A43 2.13283 0.00016 0.00000 -0.00188 -0.00253 2.13031 A44 2.01450 0.00013 0.00000 0.00304 0.00327 2.01777 A45 2.13543 -0.00030 0.00000 -0.00172 -0.00149 2.13394 A46 2.13174 0.00015 0.00000 -0.00163 -0.00223 2.12951 A47 2.01501 0.00013 0.00000 0.00306 0.00328 2.01829 A48 2.13597 -0.00030 0.00000 -0.00197 -0.00175 2.13422 D1 -1.24434 0.00013 0.00000 0.01595 0.01604 -1.22830 D2 1.48638 -0.00094 0.00000 -0.02593 -0.02597 1.46041 D3 -3.02725 0.00014 0.00000 -0.01223 -0.01223 -3.03948 D4 0.86843 0.00031 0.00000 0.02385 0.02392 0.89235 D5 -2.68404 -0.00076 0.00000 -0.01803 -0.01810 -2.70213 D6 -0.91448 0.00032 0.00000 -0.00433 -0.00435 -0.91883 D7 3.05496 0.00063 0.00000 0.02825 0.02835 3.08331 D8 -0.49751 -0.00044 0.00000 -0.01363 -0.01367 -0.51117 D9 1.27205 0.00064 0.00000 0.00007 0.00008 1.27213 D10 1.27013 -0.00017 0.00000 -0.02984 -0.02995 1.24018 D11 -1.48762 0.00096 0.00000 0.02684 0.02686 -1.46076 D12 3.04090 -0.00022 0.00000 0.00581 0.00582 3.04672 D13 -0.84346 -0.00036 0.00000 -0.03751 -0.03760 -0.88105 D14 2.68198 0.00077 0.00000 0.01917 0.01921 2.70119 D15 0.92732 -0.00041 0.00000 -0.00186 -0.00183 0.92549 D16 -3.03043 -0.00070 0.00000 -0.04150 -0.04164 -3.07207 D17 0.49501 0.00044 0.00000 0.01518 0.01517 0.51018 D18 -1.25966 -0.00075 0.00000 -0.00585 -0.00587 -1.26553 D19 -2.92822 0.00003 0.00000 -0.00131 -0.00141 -2.92964 D20 0.33463 0.00016 0.00000 0.00698 0.00700 0.34164 D21 -0.20267 -0.00078 0.00000 -0.03988 -0.03965 -0.24232 D22 3.06019 -0.00064 0.00000 -0.03159 -0.03124 3.02895 D23 1.73434 0.00007 0.00000 -0.00157 -0.00159 1.73275 D24 -1.28598 0.00020 0.00000 0.00672 0.00682 -1.27916 D25 -2.84911 0.00010 0.00000 -0.00187 -0.00147 -2.85058 D26 -0.68014 0.00008 0.00000 -0.00030 -0.00030 -0.68044 D27 1.43840 -0.00009 0.00000 -0.00611 -0.00612 1.43228 D28 1.26354 -0.00015 0.00000 -0.00293 -0.00246 1.26108 D29 -2.85068 -0.00017 0.00000 -0.00136 -0.00129 -2.85197 D30 -0.73213 -0.00034 0.00000 -0.00717 -0.00711 -0.73925 D31 -0.98468 0.00002 0.00000 -0.00356 -0.00331 -0.98799 D32 1.18428 0.00000 0.00000 -0.00200 -0.00214 1.18214 D33 -2.98036 -0.00017 0.00000 -0.00781 -0.00796 -2.98832 D34 -0.00517 -0.00001 0.00000 0.00302 0.00300 -0.00217 D35 3.01843 -0.00014 0.00000 -0.00705 -0.00722 3.01121 D36 -3.02538 0.00018 0.00000 0.01162 0.01175 -3.01363 D37 -0.00178 0.00004 0.00000 0.00155 0.00153 -0.00026 D38 -0.32691 -0.00015 0.00000 -0.01156 -0.01153 -0.33844 D39 2.93256 -0.00006 0.00000 -0.00178 -0.00162 2.93094 D40 -3.07927 0.00074 0.00000 0.04187 0.04136 -3.03791 D41 0.18020 0.00083 0.00000 0.05165 0.05127 0.23148 D42 1.27550 -0.00005 0.00000 -0.00350 -0.00362 1.27188 D43 -1.74821 0.00005 0.00000 0.00628 0.00629 -1.74192 D44 0.67999 -0.00007 0.00000 0.00225 0.00228 0.68227 D45 2.84696 -0.00010 0.00000 0.00446 0.00404 2.85100 D46 -1.43869 0.00011 0.00000 0.00818 0.00819 -1.43050 D47 2.85043 0.00020 0.00000 0.00344 0.00335 2.85378 D48 -1.26578 0.00016 0.00000 0.00565 0.00512 -1.26067 D49 0.73175 0.00037 0.00000 0.00937 0.00927 0.74101 D50 -1.18370 0.00001 0.00000 0.00405 0.00421 -1.17950 D51 0.98327 -0.00003 0.00000 0.00626 0.00597 0.98924 D52 2.98080 0.00018 0.00000 0.00997 0.01012 2.99092 D53 1.80666 -0.00049 0.00000 -0.05377 -0.05375 1.75291 D54 -0.10790 -0.00059 0.00000 -0.05892 -0.05888 -0.16678 D55 -2.83629 0.00030 0.00000 -0.01970 -0.01959 -2.85587 D56 -1.33901 -0.00043 0.00000 -0.05370 -0.05372 -1.39273 D57 3.02961 -0.00053 0.00000 -0.05885 -0.05885 2.97076 D58 0.30122 0.00036 0.00000 -0.01962 -0.01955 0.28167 D59 0.10279 0.00064 0.00000 0.06264 0.06266 0.16545 D60 -3.07071 0.00027 0.00000 0.04393 0.04389 -3.02682 D61 -3.03481 0.00058 0.00000 0.06257 0.06262 -2.97219 D62 0.07488 0.00021 0.00000 0.04386 0.04386 0.11874 D63 0.00047 -0.00001 0.00000 -0.00113 -0.00116 -0.00069 D64 -1.86375 -0.00068 0.00000 -0.02379 -0.02381 -1.88756 D65 1.68655 0.00029 0.00000 0.03307 0.03286 1.71941 D66 1.87806 0.00063 0.00000 0.01519 0.01522 1.89328 D67 0.01384 -0.00004 0.00000 -0.00747 -0.00743 0.00641 D68 -2.71905 0.00093 0.00000 0.04939 0.04924 -2.66982 D69 -1.70336 -0.00025 0.00000 -0.02401 -0.02389 -1.72725 D70 2.71561 -0.00092 0.00000 -0.04667 -0.04654 2.66907 D71 -0.01728 0.00005 0.00000 0.01019 0.01012 -0.00716 D72 -1.80922 0.00051 0.00000 0.05715 0.05716 -1.75205 D73 1.33910 0.00047 0.00000 0.05676 0.05681 1.39591 D74 0.08701 0.00065 0.00000 0.07058 0.07053 0.15754 D75 -3.04786 0.00062 0.00000 0.07019 0.07017 -2.97769 D76 2.84473 -0.00032 0.00000 0.01481 0.01467 2.85940 D77 -0.29014 -0.00036 0.00000 0.01442 0.01431 -0.27583 D78 -0.09454 -0.00066 0.00000 -0.06866 -0.06869 -0.16323 D79 3.07774 -0.00029 0.00000 -0.04839 -0.04838 3.02936 D80 3.04048 -0.00062 0.00000 -0.06828 -0.06835 2.97214 D81 -0.07042 -0.00025 0.00000 -0.04801 -0.04803 -0.11846 D82 -0.00128 0.00000 0.00000 0.00182 0.00180 0.00053 D83 -3.10875 0.00039 0.00000 0.02173 0.02172 -3.08703 D84 3.10751 -0.00039 0.00000 -0.01977 -0.01978 3.08773 D85 0.00003 0.00000 0.00000 0.00014 0.00014 0.00017 Item Value Threshold Converged? Maximum Force 0.003556 0.000450 NO RMS Force 0.000650 0.000300 NO Maximum Displacement 0.160069 0.001800 NO RMS Displacement 0.027717 0.001200 NO Predicted change in Energy=-6.213369D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.016666 -0.000734 -0.010806 2 1 0 -0.075874 0.005996 1.090285 3 1 0 1.038363 -0.003513 -0.290056 4 6 0 -0.845473 -1.158315 -0.522131 5 1 0 -0.565892 -2.199458 -0.401399 6 6 0 -2.173573 -0.703066 -0.580073 7 1 0 -3.044598 -1.332509 -0.725527 8 6 0 -0.842971 1.151119 -0.537108 9 1 0 -0.558270 2.193172 -0.439926 10 6 0 -2.171411 0.699008 -0.590894 11 1 0 -3.040559 1.328688 -0.746305 12 6 0 -1.143324 -1.499345 -3.326694 13 6 0 -0.133884 -0.735523 -2.558415 14 6 0 -0.127169 0.672841 -2.579637 15 6 0 -1.132376 1.424482 -3.362772 16 6 0 -2.251572 0.631603 -3.940997 17 6 0 -2.256632 -0.713400 -3.924759 18 1 0 0.789942 -1.278883 -2.381165 19 1 0 0.799565 1.214081 -2.412301 20 1 0 -3.038452 1.209307 -4.419985 21 1 0 -3.047656 -1.296820 -4.389775 22 8 0 -1.063478 2.636695 -3.544751 23 8 0 -1.081729 -2.715825 -3.478179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102702 0.000000 3 H 1.091364 1.773966 0.000000 4 C 1.512736 2.132555 2.221771 0.000000 5 H 2.299695 2.707261 2.721802 1.084767 0.000000 6 C 2.338714 2.773664 3.300003 1.405155 2.203577 7 H 3.384202 3.728551 4.315835 2.215370 2.645872 8 C 1.512130 2.132640 2.221176 2.309484 3.364751 9 H 2.300153 2.712562 2.719765 3.364776 4.392806 10 C 2.338603 2.774510 3.299498 2.283088 3.318840 11 H 3.384117 3.729871 4.315151 3.324732 4.323280 12 C 3.809239 4.786982 4.027212 2.840878 3.062831 13 C 2.654048 3.723739 2.656211 2.198082 2.642433 14 C 2.657971 3.730368 2.656709 2.846476 3.631432 15 C 3.809426 4.791452 4.024035 3.849986 4.714188 16 C 4.565201 5.517141 4.955442 4.107258 4.835822 17 C 4.565564 5.515787 4.957015 3.710417 4.181033 18 H 2.811207 3.801515 2.461914 2.478937 2.570062 19 H 2.812328 3.807094 2.458349 3.450674 4.190518 20 H 5.480534 6.370864 5.928547 5.060441 5.820847 21 H 5.481069 6.368664 5.930926 4.452804 4.783414 22 O 4.532175 5.420286 4.688440 4.856528 5.789355 23 O 4.530866 5.412108 4.692073 3.349607 3.162166 6 7 8 9 10 6 C 0.000000 7 H 1.084453 0.000000 8 C 2.282619 3.324315 0.000000 9 H 3.319194 4.323636 1.084608 0.000000 10 C 1.402117 2.215320 1.404297 2.203983 0.000000 11 H 2.215248 2.661281 2.214653 2.646311 1.084467 12 C 3.039638 3.226259 3.859658 4.723389 3.657092 13 C 2.841693 3.491150 2.854453 3.639417 3.174986 14 C 3.174767 3.996316 2.216539 2.660004 2.852141 15 C 3.654308 4.267629 2.853569 3.076282 3.047821 16 C 3.617076 3.850439 3.720284 4.190855 3.351740 17 C 3.345733 3.352502 4.117165 4.845272 3.621714 18 H 3.515384 4.177046 3.460037 4.200149 3.985817 19 H 3.983975 4.909981 2.493638 2.587005 3.522714 20 H 4.376084 4.484405 4.460971 4.791677 3.959054 21 H 3.953529 3.664424 5.069131 5.829099 4.379799 22 O 4.601699 5.256181 3.361767 3.176773 3.702353 23 O 3.693553 3.652877 4.864170 5.796830 4.602706 11 12 13 14 15 11 H 0.000000 12 C 4.272666 0.000000 13 C 3.999183 1.480758 0.000000 14 C 3.504152 2.511783 1.408540 0.000000 15 C 3.239790 2.924070 2.511891 1.479427 0.000000 16 C 3.363701 2.479218 2.874920 2.523507 1.488490 17 C 3.858397 1.488237 2.524568 2.875001 2.479984 18 H 4.913749 2.163364 1.086330 2.165574 3.459341 19 H 4.187508 3.460291 2.166480 1.086176 2.163344 20 H 3.675620 3.481895 3.960344 3.485720 2.190235 21 H 4.490904 2.190351 3.486975 3.960480 3.482602 22 O 3.667565 4.142554 3.634399 2.380093 1.227731 23 O 5.259109 1.227422 2.380329 3.633402 4.142224 16 17 18 19 20 16 C 0.000000 17 C 1.345110 0.000000 18 H 3.915844 3.461801 0.000000 19 H 3.462026 3.917021 2.493177 0.000000 20 H 1.087361 2.133845 5.000448 4.331420 0.000000 21 H 2.134003 1.087353 4.331512 5.001613 2.506326 22 O 2.364101 3.576473 4.485627 2.603306 2.589208 23 O 3.576032 2.364220 2.602190 4.485479 4.485802 21 22 23 21 H 0.000000 22 O 4.485930 0.000000 23 O 2.590261 5.352965 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.385075 -0.006848 -0.655505 2 1 0 3.449302 -0.016718 -0.366931 3 1 0 2.333071 -0.002719 -1.745621 4 6 0 1.695218 -1.158811 0.041236 5 1 0 1.857200 -2.200911 -0.212747 6 6 0 1.366694 -0.706195 1.330294 7 1 0 1.033130 -1.335653 2.147947 8 6 0 1.713569 1.150588 0.048738 9 1 0 1.882888 2.191810 -0.203381 10 6 0 1.376281 0.695886 1.333858 11 1 0 1.051077 1.325559 2.154724 12 6 0 -1.114010 -1.458688 -0.256923 13 6 0 -0.140618 -0.703809 -1.078694 14 6 0 -0.140158 0.704728 -1.081725 15 6 0 -1.105881 1.465371 -0.258618 16 6 0 -1.916864 0.678314 0.710119 17 6 0 -1.920959 -0.666790 0.710847 18 1 0 0.218607 -1.247356 -1.947962 19 1 0 0.225234 1.245812 -1.949767 20 1 0 -2.541923 1.261064 1.382471 21 1 0 -2.549551 -1.245251 1.383597 22 8 0 -1.252323 2.680341 -0.357236 23 8 0 -1.266315 -2.672605 -0.355774 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0441995 0.9917490 0.6660126 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 46 alpha electrons 46 beta electrons nuclear repulsion energy 776.3728836549 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= 6.13D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 2_ 2nd Try out\Endo_B3LYP_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999944 -0.000547 -0.008525 -0.006253 Ang= -1.21 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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) = -575.529127858 A.U. after 13 cycles NFock= 13 Conv=0.48D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000296941 0.000008006 0.000006325 2 1 0.000123806 0.000009568 -0.000047476 3 1 -0.000030721 -0.000011188 -0.000025170 4 6 -0.000087938 -0.000077671 0.000645899 5 1 0.000101795 0.000057024 -0.000040986 6 6 -0.000081365 0.001930905 0.000047836 7 1 0.000040527 0.000030877 -0.000006294 8 6 -0.000027515 -0.000079184 0.000384141 9 1 0.000130658 -0.000031861 -0.000012237 10 6 -0.000087608 -0.001905576 -0.000075088 11 1 0.000041716 -0.000029200 -0.000041987 12 6 -0.000146224 -0.000239456 0.000017142 13 6 0.000326936 -0.000433378 -0.000423326 14 6 0.000245874 0.000502758 -0.000207637 15 6 -0.000105126 0.000286970 -0.000007543 16 6 -0.000103714 -0.000058943 -0.000055254 17 6 -0.000056418 0.000081708 -0.000030709 18 1 -0.000045777 0.000072567 0.000065210 19 1 -0.000046881 -0.000034730 0.000139558 20 1 -0.000041933 -0.000036495 0.000026947 21 1 -0.000031855 0.000027321 0.000031516 22 8 0.000083513 -0.000448923 -0.000190564 23 8 0.000095190 0.000378900 -0.000200302 ------------------------------------------------------------------- Cartesian Forces: Max 0.001930905 RMS 0.000373487 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001622499 RMS 0.000167620 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.01334 0.00521 0.00559 0.00592 0.00859 Eigenvalues --- 0.01128 0.01215 0.01317 0.01553 0.01813 Eigenvalues --- 0.01906 0.02146 0.02154 0.02727 0.03065 Eigenvalues --- 0.03317 0.03511 0.03610 0.03971 0.04142 Eigenvalues --- 0.04260 0.04502 0.05217 0.05347 0.05535 Eigenvalues --- 0.06307 0.07190 0.07269 0.08833 0.09897 Eigenvalues --- 0.10204 0.10592 0.10879 0.11786 0.13785 Eigenvalues --- 0.15630 0.15691 0.17294 0.20162 0.21193 Eigenvalues --- 0.22348 0.23884 0.25144 0.28104 0.28987 Eigenvalues --- 0.29822 0.30774 0.30981 0.33524 0.34410 Eigenvalues --- 0.34617 0.35034 0.35101 0.37580 0.38460 Eigenvalues --- 0.38552 0.38601 0.39168 0.42923 0.45940 Eigenvalues --- 0.59446 0.88496 0.88658 Eigenvectors required to have negative eigenvalues: R7 R12 D70 D68 D8 1 0.52138 0.51177 0.17868 -0.17386 0.16586 D17 D58 D77 D2 D11 1 -0.16477 -0.14735 0.13980 0.13971 -0.13809 RFO step: Lambda0=5.461516490D-06 Lambda=-4.41810169D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00637252 RMS(Int)= 0.00003552 Iteration 2 RMS(Cart)= 0.00004424 RMS(Int)= 0.00001034 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08380 -0.00005 0.00000 -0.00025 -0.00025 2.08356 R2 2.06238 -0.00002 0.00000 0.00000 0.00000 2.06238 R3 2.85866 -0.00025 0.00000 -0.00070 -0.00069 2.85796 R4 2.85751 -0.00025 0.00000 -0.00004 -0.00003 2.85748 R5 2.04991 -0.00003 0.00000 -0.00006 -0.00006 2.04985 R6 2.65536 0.00015 0.00000 0.00206 0.00206 2.65742 R7 4.15377 0.00051 0.00000 -0.00026 -0.00025 4.15352 R8 2.04932 -0.00005 0.00000 -0.00002 -0.00002 2.04930 R9 2.64962 -0.00162 0.00000 -0.00806 -0.00807 2.64155 R10 2.04961 0.00000 0.00000 0.00010 0.00010 2.04971 R11 2.65374 0.00015 0.00000 0.00294 0.00294 2.65667 R12 4.18865 0.00027 0.00000 -0.01855 -0.01856 4.17010 R13 2.04935 -0.00004 0.00000 -0.00004 -0.00004 2.04930 R14 2.79823 0.00016 0.00000 -0.00021 -0.00021 2.79802 R15 2.81236 0.00004 0.00000 0.00031 0.00031 2.81267 R16 2.31949 -0.00035 0.00000 -0.00033 -0.00033 2.31916 R17 2.66175 0.00022 0.00000 0.00336 0.00335 2.66511 R18 2.05287 -0.00006 0.00000 -0.00024 -0.00024 2.05263 R19 2.79571 0.00018 0.00000 0.00109 0.00109 2.79680 R20 2.05258 -0.00004 0.00000 -0.00007 -0.00007 2.05250 R21 2.81284 0.00006 0.00000 0.00009 0.00009 2.81293 R22 2.32008 -0.00041 0.00000 -0.00063 -0.00063 2.31944 R23 2.54189 -0.00018 0.00000 -0.00023 -0.00023 2.54166 R24 2.05481 0.00000 0.00000 -0.00001 -0.00001 2.05480 R25 2.05480 -0.00001 0.00000 -0.00001 -0.00001 2.05479 A1 1.88328 -0.00005 0.00000 -0.00058 -0.00058 1.88270 A2 1.88891 0.00003 0.00000 0.00205 0.00205 1.89096 A3 1.88973 0.00004 0.00000 0.00149 0.00149 1.89122 A4 2.02774 0.00006 0.00000 -0.00095 -0.00095 2.02679 A5 2.02766 0.00005 0.00000 -0.00082 -0.00082 2.02684 A6 1.73743 -0.00014 0.00000 -0.00081 -0.00081 1.73662 A7 2.15991 -0.00004 0.00000 -0.00079 -0.00078 2.15912 A8 1.85861 -0.00010 0.00000 -0.00112 -0.00112 1.85749 A9 1.55937 0.00011 0.00000 -0.00129 -0.00129 1.55808 A10 2.16415 0.00015 0.00000 0.00152 0.00152 2.16567 A11 1.77652 -0.00007 0.00000 0.00126 0.00126 1.77779 A12 1.77773 -0.00006 0.00000 0.00029 0.00029 1.77802 A13 2.18539 -0.00009 0.00000 -0.00108 -0.00108 2.18432 A14 1.89952 0.00017 0.00000 0.00092 0.00092 1.90044 A15 2.19027 -0.00009 0.00000 0.00013 0.00013 2.19041 A16 2.16184 -0.00005 0.00000 -0.00194 -0.00194 2.15990 A17 1.85983 -0.00010 0.00000 -0.00184 -0.00185 1.85797 A18 1.55069 0.00017 0.00000 0.00328 0.00328 1.55397 A19 2.16646 0.00015 0.00000 0.00037 0.00035 2.16682 A20 1.77737 -0.00014 0.00000 0.00104 0.00105 1.77842 A21 1.77290 -0.00004 0.00000 0.00299 0.00299 1.77589 A22 1.89980 0.00018 0.00000 0.00083 0.00084 1.90064 A23 2.19012 -0.00008 0.00000 0.00017 0.00016 2.19029 A24 2.18550 -0.00009 0.00000 -0.00118 -0.00118 2.18431 A25 2.03315 0.00014 0.00000 0.00022 0.00018 2.03332 A26 2.14249 -0.00003 0.00000 0.00011 0.00013 2.14262 A27 2.10754 -0.00011 0.00000 -0.00034 -0.00032 2.10722 A28 1.73224 0.00020 0.00000 0.00436 0.00438 1.73661 A29 1.78015 -0.00015 0.00000 -0.00213 -0.00213 1.77802 A30 1.59874 0.00000 0.00000 0.00241 0.00241 1.60115 A31 2.10738 -0.00012 0.00000 -0.00119 -0.00121 2.10617 A32 1.98928 0.00005 0.00000 0.00021 0.00021 1.98949 A33 2.09269 0.00005 0.00000 -0.00100 -0.00099 2.09170 A34 1.77249 -0.00010 0.00000 0.00175 0.00175 1.77424 A35 1.73021 0.00019 0.00000 0.00596 0.00598 1.73619 A36 1.59684 -0.00003 0.00000 0.00371 0.00371 1.60055 A37 2.10916 -0.00014 0.00000 -0.00221 -0.00225 2.10691 A38 2.09438 0.00006 0.00000 -0.00193 -0.00194 2.09244 A39 1.99117 0.00006 0.00000 -0.00087 -0.00089 1.99028 A40 2.03296 0.00015 0.00000 0.00037 0.00032 2.03328 A41 2.14358 -0.00002 0.00000 -0.00048 -0.00045 2.14313 A42 2.10663 -0.00013 0.00000 0.00010 0.00012 2.10675 A43 2.13031 -0.00004 0.00000 -0.00115 -0.00119 2.12912 A44 2.01777 0.00007 0.00000 0.00078 0.00080 2.01857 A45 2.13394 -0.00003 0.00000 0.00019 0.00020 2.13414 A46 2.12951 -0.00001 0.00000 -0.00067 -0.00071 2.12881 A47 2.01829 0.00003 0.00000 0.00044 0.00046 2.01875 A48 2.13422 -0.00003 0.00000 0.00004 0.00005 2.13427 D1 -1.22830 0.00000 0.00000 -0.00010 -0.00010 -1.22839 D2 1.46041 0.00005 0.00000 -0.00049 -0.00049 1.45992 D3 -3.03948 0.00002 0.00000 -0.00063 -0.00063 -3.04010 D4 0.89235 0.00000 0.00000 0.00009 0.00009 0.89244 D5 -2.70213 0.00005 0.00000 -0.00030 -0.00030 -2.70243 D6 -0.91883 0.00002 0.00000 -0.00044 -0.00044 -0.91927 D7 3.08331 0.00000 0.00000 -0.00205 -0.00205 3.08126 D8 -0.51117 0.00005 0.00000 -0.00244 -0.00244 -0.51361 D9 1.27213 0.00002 0.00000 -0.00258 -0.00258 1.26955 D10 1.24018 -0.00001 0.00000 -0.00663 -0.00663 1.23355 D11 -1.46076 -0.00005 0.00000 0.00064 0.00064 -1.46012 D12 3.04672 -0.00006 0.00000 -0.00339 -0.00339 3.04333 D13 -0.88105 -0.00001 0.00000 -0.00647 -0.00646 -0.88752 D14 2.70119 -0.00005 0.00000 0.00080 0.00080 2.70199 D15 0.92549 -0.00006 0.00000 -0.00323 -0.00323 0.92226 D16 -3.07207 -0.00002 0.00000 -0.00424 -0.00423 -3.07630 D17 0.51018 -0.00006 0.00000 0.00303 0.00303 0.51321 D18 -1.26553 -0.00007 0.00000 -0.00100 -0.00100 -1.26652 D19 -2.92964 0.00003 0.00000 0.00088 0.00088 -2.92876 D20 0.34164 0.00003 0.00000 0.00105 0.00105 0.34269 D21 -0.24232 0.00001 0.00000 -0.00027 -0.00027 -0.24260 D22 3.02895 0.00002 0.00000 -0.00010 -0.00010 3.02885 D23 1.73275 -0.00006 0.00000 0.00241 0.00241 1.73517 D24 -1.27916 -0.00005 0.00000 0.00259 0.00259 -1.27657 D25 -2.85058 0.00005 0.00000 -0.00012 -0.00010 -2.85067 D26 -0.68044 -0.00005 0.00000 -0.00052 -0.00052 -0.68096 D27 1.43228 -0.00002 0.00000 -0.00125 -0.00125 1.43103 D28 1.26108 0.00007 0.00000 0.00085 0.00087 1.26195 D29 -2.85197 -0.00003 0.00000 0.00045 0.00044 -2.85152 D30 -0.73925 0.00000 0.00000 -0.00028 -0.00029 -0.73953 D31 -0.98799 -0.00003 0.00000 -0.00152 -0.00151 -0.98950 D32 1.18214 -0.00014 0.00000 -0.00192 -0.00193 1.18022 D33 -2.98832 -0.00011 0.00000 -0.00266 -0.00266 -2.99098 D34 -0.00217 -0.00002 0.00000 0.00129 0.00129 -0.00088 D35 3.01121 0.00001 0.00000 -0.00031 -0.00031 3.01090 D36 -3.01363 -0.00002 0.00000 0.00158 0.00158 -3.01206 D37 -0.00026 0.00001 0.00000 -0.00002 -0.00002 -0.00028 D38 -0.33844 0.00000 0.00000 -0.00295 -0.00295 -0.34139 D39 2.93094 -0.00003 0.00000 -0.00148 -0.00148 2.92946 D40 -3.03791 0.00002 0.00000 0.00508 0.00508 -3.03283 D41 0.23148 -0.00001 0.00000 0.00655 0.00655 0.23803 D42 1.27188 0.00015 0.00000 0.00106 0.00105 1.27294 D43 -1.74192 0.00013 0.00000 0.00253 0.00253 -1.73939 D44 0.68227 0.00006 0.00000 -0.00022 -0.00021 0.68206 D45 2.85100 -0.00005 0.00000 0.00013 0.00011 2.85112 D46 -1.43050 0.00002 0.00000 0.00056 0.00056 -1.42994 D47 2.85378 0.00003 0.00000 -0.00130 -0.00129 2.85249 D48 -1.26067 -0.00008 0.00000 -0.00095 -0.00097 -1.26163 D49 0.74101 0.00000 0.00000 -0.00052 -0.00052 0.74049 D50 -1.17950 0.00013 0.00000 0.00086 0.00086 -1.17864 D51 0.98924 0.00001 0.00000 0.00121 0.00119 0.99043 D52 2.99092 0.00009 0.00000 0.00164 0.00164 2.99255 D53 1.75291 -0.00011 0.00000 -0.01285 -0.01285 1.74006 D54 -0.16678 -0.00002 0.00000 -0.01280 -0.01279 -0.17957 D55 -2.85587 0.00000 0.00000 -0.00809 -0.00808 -2.86396 D56 -1.39273 -0.00018 0.00000 -0.01538 -0.01538 -1.40811 D57 2.97076 -0.00009 0.00000 -0.01533 -0.01532 2.95544 D58 0.28167 -0.00007 0.00000 -0.01062 -0.01062 0.27106 D59 0.16545 0.00004 0.00000 0.01524 0.01524 0.18069 D60 -3.02682 0.00002 0.00000 0.01118 0.01117 -3.01564 D61 -2.97219 0.00011 0.00000 0.01771 0.01772 -2.95447 D62 0.11874 0.00008 0.00000 0.01365 0.01365 0.13239 D63 -0.00069 0.00000 0.00000 0.00024 0.00024 -0.00045 D64 -1.88756 -0.00011 0.00000 -0.00744 -0.00744 -1.89499 D65 1.71941 -0.00009 0.00000 0.00517 0.00516 1.72457 D66 1.89328 0.00010 0.00000 0.00365 0.00366 1.89693 D67 0.00641 -0.00001 0.00000 -0.00402 -0.00402 0.00239 D68 -2.66982 0.00001 0.00000 0.00858 0.00858 -2.66123 D69 -1.72725 0.00007 0.00000 -0.00103 -0.00103 -1.72828 D70 2.66907 -0.00004 0.00000 -0.00871 -0.00870 2.66037 D71 -0.00716 -0.00001 0.00000 0.00390 0.00390 -0.00326 D72 -1.75205 0.00009 0.00000 0.01320 0.01321 -1.73885 D73 1.39591 0.00015 0.00000 0.01450 0.01450 1.41041 D74 0.15754 0.00004 0.00000 0.01862 0.01862 0.17615 D75 -2.97769 0.00011 0.00000 0.01992 0.01991 -2.95778 D76 2.85940 0.00002 0.00000 0.00647 0.00647 2.86586 D77 -0.27583 0.00009 0.00000 0.00776 0.00776 -0.26807 D78 -0.16323 -0.00005 0.00000 -0.01675 -0.01675 -0.17998 D79 3.02936 -0.00002 0.00000 -0.01285 -0.01285 3.01651 D80 2.97214 -0.00011 0.00000 -0.01802 -0.01802 2.95412 D81 -0.11846 -0.00008 0.00000 -0.01411 -0.01412 -0.13257 D82 0.00053 0.00000 0.00000 -0.00025 -0.00025 0.00028 D83 -3.08703 0.00002 0.00000 0.00408 0.00408 -3.08295 D84 3.08773 -0.00003 0.00000 -0.00440 -0.00440 3.08333 D85 0.00017 0.00000 0.00000 -0.00007 -0.00007 0.00010 Item Value Threshold Converged? Maximum Force 0.001622 0.000450 NO RMS Force 0.000168 0.000300 YES Maximum Displacement 0.038919 0.001800 NO RMS Displacement 0.006373 0.001200 NO Predicted change in Energy=-1.946624D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.018645 -0.001376 -0.010190 2 1 0 -0.077389 0.008481 1.090772 3 1 0 1.036428 -0.005784 -0.289253 4 6 0 -0.847399 -1.158870 -0.520716 5 1 0 -0.567682 -2.199735 -0.398214 6 6 0 -2.175896 -0.701482 -0.579160 7 1 0 -3.047139 -1.330854 -0.723512 8 6 0 -0.843197 1.149434 -0.541454 9 1 0 -0.558333 2.191288 -0.442047 10 6 0 -2.173042 0.696300 -0.592416 11 1 0 -3.041748 1.326268 -0.748966 12 6 0 -1.139142 -1.497649 -3.331007 13 6 0 -0.133519 -0.735812 -2.555997 14 6 0 -0.128310 0.674372 -2.574398 15 6 0 -1.129345 1.423796 -3.366042 16 6 0 -2.254714 0.632179 -3.934053 17 6 0 -2.259203 -0.712708 -3.918094 18 1 0 0.791321 -1.277544 -2.379816 19 1 0 0.799518 1.214377 -2.409395 20 1 0 -3.044336 1.209892 -4.408480 21 1 0 -3.052585 -1.296355 -4.378777 22 8 0 -1.051055 2.632692 -3.563384 23 8 0 -1.068279 -2.711310 -3.498773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102572 0.000000 3 H 1.091364 1.773488 0.000000 4 C 1.512370 2.133663 2.220807 0.000000 5 H 2.298866 2.708078 2.720011 1.084734 0.000000 6 C 2.338292 2.774249 3.299556 1.406245 2.205415 7 H 3.383507 3.728922 4.315080 2.215753 2.647354 8 C 1.512115 2.133634 2.220614 2.308401 3.363534 9 H 2.299031 2.710256 2.719143 3.363526 4.391252 10 C 2.338197 2.774522 3.299322 2.281255 3.316913 11 H 3.383428 3.729426 4.314768 3.323128 4.321658 12 C 3.810797 4.790395 4.026293 2.845632 3.069327 13 C 2.652118 3.722372 2.653271 2.197948 2.643407 14 C 2.654021 3.725517 2.653510 2.845255 3.631710 15 C 3.811367 4.793007 4.025035 3.852991 4.717356 16 C 4.560494 5.511679 4.952089 4.103567 4.834043 17 C 4.560461 5.510822 4.952717 3.705999 4.178761 18 H 2.810654 3.801776 2.459249 2.481076 2.573728 19 H 2.811340 3.804513 2.457626 3.451340 4.191688 20 H 5.474207 6.363013 5.924402 5.054926 5.817354 21 H 5.474150 6.361632 5.925353 4.445940 4.778674 22 O 4.541958 5.430992 4.694580 4.865722 5.796922 23 O 4.540450 5.426145 4.695815 3.365662 3.182103 6 7 8 9 10 6 C 0.000000 7 H 1.084440 0.000000 8 C 2.281097 3.323001 0.000000 9 H 3.317142 4.321905 1.084660 0.000000 10 C 1.397848 2.211467 1.405851 2.205648 0.000000 11 H 2.211403 2.657250 2.215391 2.647603 1.084444 12 C 3.046539 3.235321 3.856974 4.721407 3.658175 13 C 2.842599 3.493030 2.848892 3.635543 3.172736 14 C 3.172784 3.995782 2.206719 2.651957 2.847747 15 C 3.657702 4.271884 2.852272 3.076499 3.051484 16 C 3.611117 3.845648 3.710750 4.183615 3.343250 17 C 3.339991 3.347880 4.107840 4.838290 3.612874 18 H 3.518322 4.180904 3.455640 4.196345 3.984759 19 H 3.984140 4.910924 2.488360 2.582359 3.522206 20 H 4.367062 4.475979 4.450007 4.782879 3.947819 21 H 3.944559 3.655432 5.058491 5.820892 4.368158 22 O 4.613846 5.268674 3.372732 3.190667 3.719559 23 O 3.713538 3.677448 4.868444 5.799921 4.612940 11 12 13 14 15 11 H 0.000000 12 C 4.273331 0.000000 13 C 3.996916 1.480647 0.000000 14 C 3.499327 2.512352 1.410314 0.000000 15 C 3.242820 2.921672 2.512320 1.480003 0.000000 16 C 3.353500 2.478776 2.875745 2.524289 1.488539 17 C 3.848789 1.488401 2.524752 2.875798 2.479111 18 H 4.912426 2.163308 1.086205 2.166462 3.458155 19 H 4.186272 3.458737 2.166862 1.086139 2.163225 20 H 3.661365 3.481593 3.961100 3.486236 2.190804 21 H 4.478147 2.190800 3.486787 3.961178 3.481911 22 O 3.686537 4.137811 3.633665 2.380036 1.227397 23 O 5.268592 1.227248 2.380166 3.633297 4.137686 16 17 18 19 20 16 C 0.000000 17 C 1.344990 0.000000 18 H 3.916762 3.462807 0.000000 19 H 3.462928 3.917347 2.492110 0.000000 20 H 1.087353 2.133847 5.001507 4.332618 0.000000 21 H 2.133922 1.087349 4.332645 5.002094 2.506437 22 O 2.363946 3.574513 4.481643 2.601525 2.590698 23 O 3.574355 2.364008 2.601127 4.481788 4.484215 21 22 23 21 H 0.000000 22 O 4.484239 0.000000 23 O 2.591134 5.344420 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.385189 0.001282 -0.659035 2 1 0 3.450364 -0.001484 -0.374326 3 1 0 2.329861 0.003528 -1.748993 4 6 0 1.702643 -1.153120 0.040071 5 1 0 1.869448 -2.194367 -0.214151 6 6 0 1.376009 -0.699515 1.330450 7 1 0 1.048435 -1.330107 2.149632 8 6 0 1.707135 1.155273 0.044557 9 1 0 1.873983 2.196878 -0.207848 10 6 0 1.378110 0.698329 1.332719 11 1 0 1.052173 1.327137 2.153928 12 6 0 -1.110711 -1.461120 -0.256241 13 6 0 -0.136985 -0.704746 -1.076040 14 6 0 -0.139303 0.705566 -1.077066 15 6 0 -1.112700 1.460551 -0.256759 16 6 0 -1.908917 0.671665 0.722753 17 6 0 -1.908163 -0.673325 0.722936 18 1 0 0.220660 -1.245358 -1.947631 19 1 0 0.219228 1.246752 -1.947854 20 1 0 -2.530089 1.252071 1.400698 21 1 0 -2.528696 -1.254365 1.400918 22 8 0 -1.277099 2.671851 -0.367339 23 8 0 -1.272804 -2.672567 -0.366966 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0448694 0.9892841 0.6662185 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 46 alpha electrons 46 beta electrons nuclear repulsion energy 776.3763221672 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= 6.20D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 2_ 2nd Try out\Endo_B3LYP_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000044 -0.001177 -0.001776 Ang= -0.24 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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) = -575.529146531 A.U. after 12 cycles NFock= 12 Conv=0.49D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000055916 0.000007607 0.000023209 2 1 -0.000033515 -0.000000417 0.000006149 3 1 0.000005921 -0.000000716 0.000001824 4 6 0.000225621 -0.000032700 -0.000119837 5 1 -0.000033616 0.000007975 0.000021953 6 6 -0.000082590 -0.000833890 0.000003243 7 1 -0.000002589 -0.000002155 0.000010008 8 6 0.000253668 -0.000070510 -0.000218806 9 1 -0.000024602 0.000007426 0.000022534 10 6 -0.000085603 0.000870868 -0.000122581 11 1 -0.000007190 0.000005915 -0.000001033 12 6 0.000010672 -0.000040836 -0.000026206 13 6 -0.000106805 -0.000299652 0.000176799 14 6 -0.000132258 0.000319882 0.000244587 15 6 -0.000001426 0.000079466 -0.000015337 16 6 -0.000017144 -0.000007960 -0.000018866 17 6 -0.000013633 0.000010909 -0.000013960 18 1 0.000027814 0.000005766 -0.000016551 19 1 0.000023085 0.000009769 0.000029258 20 1 -0.000003167 -0.000011189 -0.000011273 21 1 -0.000003250 0.000007842 -0.000007296 22 8 -0.000029652 -0.000094826 0.000020527 23 8 -0.000025654 0.000061426 0.000011655 ------------------------------------------------------------------- Cartesian Forces: Max 0.000870868 RMS 0.000170872 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000712998 RMS 0.000073689 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.01527 0.00485 0.00543 0.00652 0.00860 Eigenvalues --- 0.01127 0.01215 0.01316 0.01552 0.01812 Eigenvalues --- 0.01909 0.02147 0.02154 0.02737 0.03060 Eigenvalues --- 0.03315 0.03511 0.03612 0.03966 0.04144 Eigenvalues --- 0.04259 0.04500 0.05214 0.05346 0.05530 Eigenvalues --- 0.06305 0.07192 0.07267 0.08828 0.09897 Eigenvalues --- 0.10207 0.10610 0.10878 0.11784 0.13799 Eigenvalues --- 0.15627 0.15691 0.17281 0.20160 0.21193 Eigenvalues --- 0.22345 0.23865 0.25142 0.28103 0.29030 Eigenvalues --- 0.29920 0.30784 0.30971 0.33524 0.34410 Eigenvalues --- 0.34617 0.35034 0.35101 0.37578 0.38460 Eigenvalues --- 0.38553 0.38601 0.39167 0.42937 0.45941 Eigenvalues --- 0.59444 0.88495 0.88656 Eigenvectors required to have negative eigenvalues: R12 R7 D70 D68 D17 1 0.53658 0.49892 0.18225 -0.17836 -0.16172 D8 D2 D11 D58 D77 1 0.16162 0.13442 -0.13327 -0.11777 0.11773 RFO step: Lambda0=2.743568376D-06 Lambda=-3.87438589D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00106271 RMS(Int)= 0.00000122 Iteration 2 RMS(Cart)= 0.00000133 RMS(Int)= 0.00000069 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000069 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08356 0.00001 0.00000 0.00004 0.00004 2.08360 R2 2.06238 0.00000 0.00000 0.00002 0.00002 2.06240 R3 2.85796 0.00012 0.00000 -0.00027 -0.00027 2.85769 R4 2.85748 0.00012 0.00000 -0.00003 -0.00004 2.85745 R5 2.04985 -0.00001 0.00000 -0.00005 -0.00005 2.04980 R6 2.65742 0.00005 0.00000 -0.00121 -0.00121 2.65621 R7 4.15352 -0.00016 0.00000 0.00931 0.00931 4.16283 R8 2.04930 0.00000 0.00000 -0.00002 -0.00002 2.04927 R9 2.64155 0.00071 0.00000 0.00330 0.00330 2.64485 R10 2.04971 0.00000 0.00000 0.00001 0.00001 2.04972 R11 2.65667 0.00003 0.00000 -0.00086 -0.00086 2.65582 R12 4.17010 -0.00028 0.00000 0.00216 0.00216 4.17225 R13 2.04930 0.00001 0.00000 -0.00003 -0.00003 2.04927 R14 2.79802 0.00001 0.00000 -0.00031 -0.00031 2.79770 R15 2.81267 0.00004 0.00000 0.00012 0.00012 2.81279 R16 2.31916 -0.00006 0.00000 -0.00002 -0.00002 2.31914 R17 2.66511 0.00024 0.00000 -0.00079 -0.00079 2.66432 R18 2.05263 0.00002 0.00000 -0.00002 -0.00002 2.05261 R19 2.79680 0.00002 0.00000 0.00026 0.00026 2.79706 R20 2.05250 0.00003 0.00000 0.00004 0.00004 2.05255 R21 2.81293 0.00004 0.00000 0.00000 0.00000 2.81293 R22 2.31944 -0.00010 0.00000 -0.00015 -0.00015 2.31929 R23 2.54166 0.00001 0.00000 -0.00006 -0.00006 2.54160 R24 2.05480 0.00000 0.00000 -0.00001 -0.00001 2.05479 R25 2.05479 0.00000 0.00000 -0.00001 -0.00001 2.05478 A1 1.88270 0.00002 0.00000 -0.00002 -0.00002 1.88268 A2 1.89096 -0.00002 0.00000 -0.00043 -0.00043 1.89052 A3 1.89122 -0.00001 0.00000 -0.00054 -0.00054 1.89068 A4 2.02679 -0.00003 0.00000 0.00015 0.00015 2.02694 A5 2.02684 -0.00004 0.00000 0.00011 0.00011 2.02696 A6 1.73662 0.00008 0.00000 0.00068 0.00068 1.73730 A7 2.15912 0.00002 0.00000 0.00037 0.00037 2.15949 A8 1.85749 0.00004 0.00000 0.00099 0.00098 1.85847 A9 1.55808 -0.00002 0.00000 -0.00130 -0.00130 1.55679 A10 2.16567 -0.00006 0.00000 0.00038 0.00038 2.16605 A11 1.77779 0.00005 0.00000 -0.00019 -0.00019 1.77759 A12 1.77802 -0.00003 0.00000 -0.00225 -0.00225 1.77577 A13 2.18432 0.00004 0.00000 0.00046 0.00046 2.18477 A14 1.90044 -0.00007 0.00000 -0.00027 -0.00027 1.90017 A15 2.19041 0.00004 0.00000 -0.00011 -0.00011 2.19030 A16 2.15990 0.00002 0.00000 0.00000 0.00000 2.15990 A17 1.85797 0.00005 0.00000 0.00075 0.00075 1.85873 A18 1.55397 0.00000 0.00000 0.00044 0.00044 1.55441 A19 2.16682 -0.00006 0.00000 -0.00021 -0.00021 2.16660 A20 1.77842 0.00002 0.00000 -0.00017 -0.00018 1.77824 A21 1.77589 -0.00002 0.00000 -0.00132 -0.00132 1.77458 A22 1.90064 -0.00009 0.00000 -0.00037 -0.00037 1.90026 A23 2.19029 0.00005 0.00000 -0.00006 -0.00006 2.19023 A24 2.18431 0.00004 0.00000 0.00047 0.00047 2.18479 A25 2.03332 -0.00001 0.00000 0.00012 0.00012 2.03344 A26 2.14262 0.00002 0.00000 0.00009 0.00009 2.14272 A27 2.10722 -0.00001 0.00000 -0.00021 -0.00021 2.10700 A28 1.73661 0.00003 0.00000 -0.00066 -0.00066 1.73596 A29 1.77802 0.00000 0.00000 -0.00091 -0.00091 1.77711 A30 1.60115 -0.00001 0.00000 -0.00232 -0.00232 1.59883 A31 2.10617 -0.00002 0.00000 0.00033 0.00033 2.10650 A32 1.98949 0.00004 0.00000 0.00072 0.00071 1.99020 A33 2.09170 -0.00003 0.00000 0.00074 0.00073 2.09243 A34 1.77424 0.00004 0.00000 0.00078 0.00078 1.77502 A35 1.73619 0.00000 0.00000 -0.00034 -0.00034 1.73585 A36 1.60055 -0.00004 0.00000 -0.00194 -0.00194 1.59861 A37 2.10691 -0.00002 0.00000 -0.00006 -0.00006 2.10685 A38 2.09244 -0.00003 0.00000 0.00034 0.00034 2.09278 A39 1.99028 0.00004 0.00000 0.00036 0.00035 1.99064 A40 2.03328 -0.00001 0.00000 0.00014 0.00014 2.03343 A41 2.14313 0.00002 0.00000 -0.00013 -0.00013 2.14300 A42 2.10675 -0.00002 0.00000 -0.00001 -0.00001 2.10674 A43 2.12912 0.00002 0.00000 -0.00010 -0.00010 2.12901 A44 2.01857 0.00000 0.00000 0.00010 0.00010 2.01867 A45 2.13414 -0.00003 0.00000 0.00002 0.00002 2.13416 A46 2.12881 0.00003 0.00000 0.00004 0.00004 2.12885 A47 2.01875 0.00000 0.00000 0.00001 0.00001 2.01876 A48 2.13427 -0.00002 0.00000 -0.00004 -0.00004 2.13423 D1 -1.22839 0.00001 0.00000 -0.00164 -0.00164 -1.23003 D2 1.45992 0.00000 0.00000 0.00212 0.00212 1.46204 D3 -3.04010 -0.00004 0.00000 -0.00058 -0.00058 -3.04068 D4 0.89244 0.00000 0.00000 -0.00191 -0.00191 0.89053 D5 -2.70243 0.00000 0.00000 0.00185 0.00185 -2.70058 D6 -0.91927 -0.00004 0.00000 -0.00084 -0.00084 -0.92011 D7 3.08126 0.00000 0.00000 -0.00120 -0.00120 3.08007 D8 -0.51361 -0.00001 0.00000 0.00256 0.00256 -0.51105 D9 1.26955 -0.00005 0.00000 -0.00013 -0.00013 1.26942 D10 1.23355 -0.00001 0.00000 -0.00088 -0.00088 1.23267 D11 -1.46012 0.00000 0.00000 -0.00200 -0.00200 -1.46213 D12 3.04333 0.00002 0.00000 -0.00080 -0.00080 3.04254 D13 -0.88752 0.00000 0.00000 -0.00051 -0.00051 -0.88802 D14 2.70199 0.00000 0.00000 -0.00163 -0.00163 2.70036 D15 0.92226 0.00003 0.00000 -0.00042 -0.00042 0.92184 D16 -3.07630 0.00000 0.00000 -0.00124 -0.00124 -3.07755 D17 0.51321 0.00000 0.00000 -0.00237 -0.00237 0.51084 D18 -1.26652 0.00003 0.00000 -0.00116 -0.00116 -1.26768 D19 -2.92876 -0.00001 0.00000 -0.00144 -0.00144 -2.93020 D20 0.34269 -0.00001 0.00000 -0.00205 -0.00205 0.34064 D21 -0.24260 0.00001 0.00000 0.00233 0.00233 -0.24026 D22 3.02885 0.00001 0.00000 0.00172 0.00173 3.03058 D23 1.73517 0.00001 0.00000 0.00041 0.00041 1.73558 D24 -1.27657 0.00001 0.00000 -0.00020 -0.00020 -1.27677 D25 -2.85067 0.00005 0.00000 0.00018 0.00018 -2.85050 D26 -0.68096 0.00005 0.00000 -0.00002 -0.00002 -0.68098 D27 1.43103 0.00001 0.00000 -0.00002 -0.00002 1.43101 D28 1.26195 0.00003 0.00000 0.00014 0.00014 1.26209 D29 -2.85152 0.00002 0.00000 -0.00006 -0.00006 -2.85158 D30 -0.73953 -0.00001 0.00000 -0.00006 -0.00006 -0.73959 D31 -0.98950 0.00008 0.00000 0.00079 0.00079 -0.98870 D32 1.18022 0.00008 0.00000 0.00060 0.00060 1.18081 D33 -2.99098 0.00005 0.00000 0.00060 0.00060 -2.99038 D34 -0.00088 -0.00002 0.00000 0.00043 0.00043 -0.00045 D35 3.01090 0.00001 0.00000 0.00081 0.00081 3.01171 D36 -3.01206 -0.00001 0.00000 -0.00024 -0.00024 -3.01229 D37 -0.00028 0.00001 0.00000 0.00015 0.00015 -0.00013 D38 -0.34139 0.00004 0.00000 0.00142 0.00142 -0.33997 D39 2.92946 0.00001 0.00000 0.00109 0.00109 2.93055 D40 -3.03283 0.00001 0.00000 0.00023 0.00023 -3.03260 D41 0.23803 -0.00001 0.00000 -0.00011 -0.00011 0.23792 D42 1.27294 0.00004 0.00000 0.00166 0.00166 1.27459 D43 -1.73939 0.00002 0.00000 0.00132 0.00132 -1.73807 D44 0.68206 -0.00004 0.00000 -0.00043 -0.00043 0.68162 D45 2.85112 -0.00005 0.00000 -0.00035 -0.00035 2.85076 D46 -1.42994 -0.00001 0.00000 -0.00041 -0.00041 -1.43035 D47 2.85249 -0.00002 0.00000 -0.00035 -0.00035 2.85214 D48 -1.26163 -0.00003 0.00000 -0.00027 -0.00027 -1.26190 D49 0.74049 0.00001 0.00000 -0.00033 -0.00033 0.74017 D50 -1.17864 -0.00009 0.00000 -0.00124 -0.00124 -1.17987 D51 0.99043 -0.00010 0.00000 -0.00116 -0.00116 0.98927 D52 2.99255 -0.00006 0.00000 -0.00122 -0.00122 2.99134 D53 1.74006 0.00002 0.00000 0.00087 0.00087 1.74093 D54 -0.17957 0.00000 0.00000 0.00231 0.00231 -0.17726 D55 -2.86396 0.00003 0.00000 -0.00188 -0.00188 -2.86583 D56 -1.40811 0.00001 0.00000 0.00041 0.00041 -1.40770 D57 2.95544 0.00000 0.00000 0.00185 0.00185 2.95729 D58 0.27106 0.00002 0.00000 -0.00234 -0.00234 0.26872 D59 0.18069 0.00000 0.00000 -0.00167 -0.00167 0.17902 D60 -3.01564 0.00000 0.00000 -0.00142 -0.00142 -3.01707 D61 -2.95447 0.00001 0.00000 -0.00122 -0.00122 -2.95568 D62 0.13239 0.00000 0.00000 -0.00098 -0.00098 0.13141 D63 -0.00045 0.00000 0.00000 0.00018 0.00018 -0.00027 D64 -1.89499 -0.00003 0.00000 0.00009 0.00009 -1.89491 D65 1.72457 -0.00003 0.00000 -0.00155 -0.00155 1.72302 D66 1.89693 0.00003 0.00000 -0.00113 -0.00113 1.89581 D67 0.00239 0.00000 0.00000 -0.00122 -0.00122 0.00117 D68 -2.66123 0.00000 0.00000 -0.00286 -0.00286 -2.66409 D69 -1.72828 0.00002 0.00000 0.00329 0.00329 -1.72499 D70 2.66037 -0.00001 0.00000 0.00319 0.00320 2.66356 D71 -0.00326 -0.00001 0.00000 0.00156 0.00156 -0.00170 D72 -1.73885 -0.00005 0.00000 -0.00126 -0.00126 -1.74011 D73 1.41041 -0.00004 0.00000 -0.00125 -0.00125 1.40915 D74 0.17615 0.00000 0.00000 -0.00056 -0.00056 0.17559 D75 -2.95778 0.00001 0.00000 -0.00055 -0.00055 -2.95833 D76 2.86586 -0.00002 0.00000 0.00099 0.00099 2.86686 D77 -0.26807 -0.00001 0.00000 0.00100 0.00100 -0.26707 D78 -0.17998 0.00000 0.00000 0.00128 0.00128 -0.17870 D79 3.01651 0.00001 0.00000 0.00097 0.00097 3.01749 D80 2.95412 -0.00001 0.00000 0.00128 0.00128 2.95540 D81 -0.13257 0.00000 0.00000 0.00097 0.00097 -0.13160 D82 0.00028 0.00000 0.00000 -0.00013 -0.00013 0.00015 D83 -3.08295 0.00001 0.00000 -0.00039 -0.00039 -3.08334 D84 3.08333 -0.00001 0.00000 0.00021 0.00021 3.08353 D85 0.00010 0.00000 0.00000 -0.00005 -0.00005 0.00005 Item Value Threshold Converged? Maximum Force 0.000713 0.000450 NO RMS Force 0.000074 0.000300 YES Maximum Displacement 0.005461 0.001800 NO RMS Displacement 0.001063 0.001200 YES Predicted change in Energy=-5.651283D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.018351 -0.001617 -0.009535 2 1 0 -0.076589 0.009387 1.091464 3 1 0 1.036608 -0.006697 -0.289054 4 6 0 -0.847709 -1.159475 -0.517826 5 1 0 -0.567801 -2.200288 -0.395577 6 6 0 -2.175499 -0.702371 -0.579072 7 1 0 -3.046782 -1.331525 -0.724031 8 6 0 -0.842649 1.149345 -0.540812 9 1 0 -0.557503 2.191137 -0.441530 10 6 0 -2.172272 0.697147 -0.593364 11 1 0 -3.040674 1.327162 -0.751302 12 6 0 -1.139289 -1.497471 -3.331650 13 6 0 -0.133000 -0.735508 -2.557946 14 6 0 -0.128401 0.674277 -2.575219 15 6 0 -1.130234 1.423902 -3.365927 16 6 0 -2.255163 0.632243 -3.934750 17 6 0 -2.259320 -0.712616 -3.919062 18 1 0 0.791204 -1.277631 -2.379708 19 1 0 0.798825 1.214902 -2.408714 20 1 0 -3.044815 1.209866 -4.409222 21 1 0 -3.052499 -1.296328 -4.380000 22 8 0 -1.052774 2.633007 -3.561808 23 8 0 -1.069002 -2.711249 -3.498725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102594 0.000000 3 H 1.091373 1.773498 0.000000 4 C 1.512226 2.133232 2.220784 0.000000 5 H 2.298929 2.708366 2.719801 1.084705 0.000000 6 C 2.338528 2.775376 3.299349 1.405604 2.205021 7 H 3.383867 3.730431 4.314910 2.215411 2.647258 8 C 1.512097 2.133231 2.220681 2.308939 3.364026 9 H 2.299017 2.709499 2.719359 3.364022 4.391678 10 C 2.338483 2.775527 3.299229 2.281933 3.317917 11 H 3.383831 3.730699 4.314752 3.323698 4.322562 12 C 3.811893 4.792066 4.026702 2.849012 3.072633 13 C 2.654456 3.725083 2.654622 2.202872 2.647729 14 C 2.655500 3.726839 2.654718 2.848318 3.634148 15 C 3.812316 4.793678 4.026035 3.855558 4.719539 16 C 4.562063 5.513344 4.953292 4.106891 4.836958 17 C 4.562001 5.512801 4.953627 3.709546 4.182026 18 H 2.810926 3.802435 2.458929 2.483264 2.575842 19 H 2.811362 3.804059 2.458008 3.453143 4.193317 20 H 5.475803 6.364673 5.925692 5.058064 5.820145 21 H 5.475701 6.363793 5.926195 4.449294 4.781892 22 O 4.542017 5.430402 4.695154 4.867319 5.798358 23 O 4.540971 5.427392 4.695763 3.367898 3.184621 6 7 8 9 10 6 C 0.000000 7 H 1.084428 0.000000 8 C 2.281842 3.323625 0.000000 9 H 3.318014 4.322669 1.084665 0.000000 10 C 1.399595 2.212997 1.405397 2.205117 0.000000 11 H 2.212961 2.658834 2.215229 2.647367 1.084429 12 C 3.046737 3.235081 3.857773 4.721981 3.658089 13 C 2.844089 3.494082 2.850456 3.636574 3.173439 14 C 3.173385 3.995884 2.207862 2.652852 2.847048 15 C 3.657892 4.271434 2.852956 3.077136 3.049773 16 C 3.612218 3.846006 3.712332 4.185067 3.343044 17 C 3.341057 3.348337 4.109309 4.839544 3.613208 18 H 3.517746 4.180228 3.455608 4.196176 3.984088 19 H 3.983733 4.910310 2.487528 2.581177 3.520083 20 H 4.368342 4.476528 4.451718 4.784579 3.947782 21 H 3.945754 3.656143 5.060051 5.822282 4.368908 22 O 4.613239 5.267501 3.372214 3.190090 3.716516 23 O 3.712722 3.676163 4.868744 5.800126 4.612536 11 12 13 14 15 11 H 0.000000 12 C 4.272238 0.000000 13 C 3.996641 1.480481 0.000000 14 C 3.497752 2.512085 1.409898 0.000000 15 C 3.239661 2.921588 2.512042 1.480143 0.000000 16 C 3.351758 2.478828 2.875745 2.524521 1.488540 17 C 3.847845 1.488462 2.524757 2.875795 2.479012 18 H 4.911205 2.163637 1.086194 2.166528 3.458732 19 H 4.183464 3.459055 2.166717 1.086162 2.163609 20 H 3.659803 3.481647 3.961107 3.486530 2.190867 21 H 4.477755 2.190861 3.486815 3.961170 3.481825 22 O 3.681837 4.137790 3.633265 2.380009 1.227316 23 O 5.267313 1.227237 2.380067 3.633095 4.137736 16 17 18 19 20 16 C 0.000000 17 C 1.344957 0.000000 18 H 3.917413 3.463314 0.000000 19 H 3.463398 3.917745 2.492713 0.000000 20 H 1.087346 2.133822 5.002160 4.333085 0.000000 21 H 2.133865 1.087345 4.333079 5.002494 2.506377 22 O 2.363871 3.574434 4.482265 2.601743 2.590688 23 O 3.574358 2.363911 2.601505 4.482361 4.484193 21 22 23 21 H 0.000000 22 O 4.484196 0.000000 23 O 2.590928 5.344653 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.386150 0.001329 -0.658393 2 1 0 3.451364 -0.000031 -0.373738 3 1 0 2.330783 0.002667 -1.748360 4 6 0 1.705597 -1.153442 0.041734 5 1 0 1.872489 -2.194657 -0.212439 6 6 0 1.375764 -0.699876 1.330613 7 1 0 1.047378 -1.330131 2.149713 8 6 0 1.707641 1.155495 0.044433 9 1 0 1.874333 2.197019 -0.208429 10 6 0 1.376684 0.699718 1.332018 11 1 0 1.049007 1.328702 2.152379 12 6 0 -1.110995 -1.461206 -0.256527 13 6 0 -0.138220 -0.704681 -1.077016 14 6 0 -0.139827 0.705216 -1.077514 15 6 0 -1.112939 1.460382 -0.256781 16 6 0 -1.910108 0.671522 0.721980 17 6 0 -1.909299 -0.673434 0.722067 18 1 0 0.221751 -1.245827 -1.947303 19 1 0 0.220304 1.246885 -1.947369 20 1 0 -2.531710 1.251868 1.399572 21 1 0 -2.530204 -1.254508 1.399672 22 8 0 -1.276260 2.671818 -0.366569 23 8 0 -1.272263 -2.672834 -0.366354 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0448482 0.9889120 0.6659505 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 46 alpha electrons 46 beta electrons nuclear repulsion energy 776.2769825962 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= 6.20D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 2_ 2nd Try out\Endo_B3LYP_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000055 0.000135 -0.000052 Ang= 0.02 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) = -575.529147273 A.U. after 9 cycles NFock= 9 Conv=0.86D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000012865 0.000006106 -0.000044883 2 1 -0.000000865 0.000000541 0.000003833 3 1 0.000000429 -0.000001069 0.000005134 4 6 -0.000055290 -0.000023347 0.000090711 5 1 -0.000006337 0.000008128 -0.000007001 6 6 0.000014520 0.000181995 0.000057857 7 1 0.000003125 0.000003525 0.000002041 8 6 -0.000049847 -0.000036081 0.000043533 9 1 0.000006104 0.000000263 -0.000017022 10 6 0.000025289 -0.000164758 -0.000007300 11 1 0.000000564 -0.000000919 -0.000005103 12 6 -0.000001009 0.000014473 0.000003206 13 6 0.000044056 0.000018020 -0.000073204 14 6 0.000031176 -0.000005472 -0.000052828 15 6 -0.000001429 0.000004491 0.000020725 16 6 0.000002757 -0.000010549 -0.000000356 17 6 0.000003364 0.000010977 0.000000849 18 1 0.000007354 0.000008017 -0.000024252 19 1 -0.000001091 0.000003673 0.000006410 20 1 -0.000000252 0.000000182 -0.000003447 21 1 -0.000000561 -0.000001838 -0.000001198 22 8 -0.000006017 0.000002394 0.000003557 23 8 -0.000003174 -0.000018751 -0.000001259 ------------------------------------------------------------------- Cartesian Forces: Max 0.000181995 RMS 0.000037757 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000151666 RMS 0.000017819 Search for a saddle point. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.02108 0.00419 0.00541 0.00641 0.00855 Eigenvalues --- 0.01130 0.01215 0.01315 0.01552 0.01810 Eigenvalues --- 0.01913 0.02148 0.02154 0.02734 0.03002 Eigenvalues --- 0.03313 0.03503 0.03621 0.03911 0.04153 Eigenvalues --- 0.04304 0.04500 0.05217 0.05338 0.05531 Eigenvalues --- 0.06295 0.07192 0.07268 0.08827 0.09911 Eigenvalues --- 0.10211 0.10655 0.10879 0.11784 0.13865 Eigenvalues --- 0.15628 0.15693 0.17282 0.20160 0.21193 Eigenvalues --- 0.22345 0.23867 0.25143 0.28103 0.29113 Eigenvalues --- 0.30129 0.30813 0.30972 0.33524 0.34410 Eigenvalues --- 0.34617 0.35034 0.35101 0.37579 0.38459 Eigenvalues --- 0.38553 0.38601 0.39168 0.43026 0.45952 Eigenvalues --- 0.59450 0.88493 0.88656 Eigenvectors required to have negative eigenvalues: R7 R12 D70 D68 D8 1 0.58284 0.48922 0.17458 -0.16955 0.15795 D17 D2 D11 D58 D20 1 -0.15732 0.12329 -0.12196 -0.11625 -0.10708 RFO step: Lambda0=2.594806017D-07 Lambda=-4.62808084D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00051937 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08360 0.00000 0.00000 0.00002 0.00002 2.08362 R2 2.06240 0.00000 0.00000 -0.00001 -0.00001 2.06238 R3 2.85769 -0.00003 0.00000 -0.00009 -0.00009 2.85761 R4 2.85745 -0.00004 0.00000 0.00005 0.00005 2.85750 R5 2.04980 -0.00001 0.00000 -0.00003 -0.00003 2.04977 R6 2.65621 -0.00001 0.00000 0.00019 0.00019 2.65639 R7 4.16283 0.00011 0.00000 0.00085 0.00085 4.16368 R8 2.04927 0.00000 0.00000 0.00000 0.00000 2.04928 R9 2.64485 -0.00015 0.00000 -0.00071 -0.00071 2.64414 R10 2.04972 0.00000 0.00000 0.00001 0.00001 2.04973 R11 2.65582 -0.00002 0.00000 0.00041 0.00041 2.65622 R12 4.17225 0.00003 0.00000 -0.00430 -0.00430 4.16796 R13 2.04927 0.00000 0.00000 0.00000 0.00000 2.04928 R14 2.79770 0.00000 0.00000 -0.00014 -0.00014 2.79756 R15 2.81279 -0.00001 0.00000 0.00004 0.00004 2.81282 R16 2.31914 0.00002 0.00000 0.00005 0.00005 2.31919 R17 2.66432 -0.00001 0.00000 0.00038 0.00038 2.66470 R18 2.05261 0.00000 0.00000 0.00000 0.00000 2.05261 R19 2.79706 0.00000 0.00000 0.00020 0.00020 2.79727 R20 2.05255 0.00000 0.00000 0.00003 0.00003 2.05258 R21 2.81293 0.00000 0.00000 -0.00004 -0.00004 2.81289 R22 2.31929 0.00000 0.00000 -0.00003 -0.00003 2.31926 R23 2.54160 -0.00001 0.00000 -0.00002 -0.00002 2.54158 R24 2.05479 0.00000 0.00000 0.00001 0.00001 2.05479 R25 2.05478 0.00000 0.00000 0.00001 0.00001 2.05479 A1 1.88268 0.00000 0.00000 0.00004 0.00004 1.88271 A2 1.89052 0.00000 0.00000 0.00007 0.00007 1.89059 A3 1.89068 0.00000 0.00000 -0.00005 -0.00005 1.89063 A4 2.02694 0.00001 0.00000 0.00004 0.00004 2.02698 A5 2.02696 0.00001 0.00000 0.00005 0.00005 2.02701 A6 1.73730 -0.00001 0.00000 -0.00016 -0.00016 1.73714 A7 2.15949 0.00000 0.00000 0.00015 0.00015 2.15964 A8 1.85847 -0.00002 0.00000 -0.00015 -0.00015 1.85833 A9 1.55679 -0.00001 0.00000 -0.00051 -0.00051 1.55628 A10 2.16605 0.00001 0.00000 0.00004 0.00004 2.16609 A11 1.77759 0.00000 0.00000 0.00014 0.00014 1.77774 A12 1.77577 0.00002 0.00000 0.00021 0.00021 1.77598 A13 2.18477 -0.00001 0.00000 -0.00008 -0.00008 2.18469 A14 1.90017 0.00002 0.00000 0.00006 0.00006 1.90023 A15 2.19030 -0.00001 0.00000 0.00002 0.00002 2.19031 A16 2.15990 0.00000 0.00000 -0.00009 -0.00009 2.15981 A17 1.85873 -0.00001 0.00000 -0.00031 -0.00031 1.85842 A18 1.55441 0.00001 0.00000 0.00080 0.00080 1.55521 A19 2.16660 0.00001 0.00000 -0.00027 -0.00028 2.16633 A20 1.77824 -0.00003 0.00000 -0.00014 -0.00014 1.77810 A21 1.77458 0.00002 0.00000 0.00089 0.00089 1.77547 A22 1.90026 0.00002 0.00000 0.00002 0.00002 1.90028 A23 2.19023 -0.00001 0.00000 0.00004 0.00004 2.19027 A24 2.18479 -0.00001 0.00000 -0.00010 -0.00010 2.18469 A25 2.03344 0.00000 0.00000 0.00001 0.00001 2.03345 A26 2.14272 0.00000 0.00000 0.00009 0.00009 2.14281 A27 2.10700 0.00000 0.00000 -0.00010 -0.00010 2.10690 A28 1.73596 0.00001 0.00000 0.00007 0.00007 1.73603 A29 1.77711 -0.00002 0.00000 -0.00056 -0.00056 1.77655 A30 1.59883 0.00002 0.00000 0.00057 0.00057 1.59940 A31 2.10650 0.00000 0.00000 0.00005 0.00005 2.10655 A32 1.99020 -0.00001 0.00000 0.00002 0.00002 1.99022 A33 2.09243 0.00001 0.00000 -0.00009 -0.00009 2.09234 A34 1.77502 0.00000 0.00000 0.00056 0.00056 1.77558 A35 1.73585 -0.00001 0.00000 0.00025 0.00025 1.73610 A36 1.59861 0.00000 0.00000 0.00078 0.00078 1.59939 A37 2.10685 0.00000 0.00000 -0.00016 -0.00016 2.10670 A38 2.09278 0.00001 0.00000 -0.00032 -0.00032 2.09247 A39 1.99064 0.00000 0.00000 -0.00025 -0.00025 1.99039 A40 2.03343 0.00000 0.00000 0.00002 0.00002 2.03344 A41 2.14300 0.00000 0.00000 -0.00006 -0.00006 2.14294 A42 2.10674 0.00000 0.00000 0.00004 0.00004 2.10678 A43 2.12901 0.00000 0.00000 -0.00001 -0.00001 2.12900 A44 2.01867 0.00000 0.00000 0.00001 0.00001 2.01868 A45 2.13416 0.00000 0.00000 0.00000 0.00000 2.13416 A46 2.12885 0.00000 0.00000 0.00008 0.00008 2.12893 A47 2.01876 0.00000 0.00000 -0.00005 -0.00005 2.01871 A48 2.13423 0.00000 0.00000 -0.00004 -0.00004 2.13419 D1 -1.23003 0.00000 0.00000 -0.00089 -0.00089 -1.23092 D2 1.46204 -0.00001 0.00000 -0.00079 -0.00079 1.46124 D3 -3.04068 0.00000 0.00000 -0.00074 -0.00074 -3.04141 D4 0.89053 0.00000 0.00000 -0.00076 -0.00076 0.88977 D5 -2.70058 -0.00001 0.00000 -0.00067 -0.00067 -2.70125 D6 -0.92011 0.00001 0.00000 -0.00061 -0.00061 -0.92072 D7 3.08007 0.00000 0.00000 -0.00079 -0.00079 3.07928 D8 -0.51105 0.00000 0.00000 -0.00069 -0.00069 -0.51174 D9 1.26942 0.00001 0.00000 -0.00063 -0.00063 1.26879 D10 1.23267 0.00001 0.00000 -0.00068 -0.00068 1.23199 D11 -1.46213 0.00001 0.00000 0.00084 0.00084 -1.46128 D12 3.04254 -0.00002 0.00000 -0.00031 -0.00031 3.04222 D13 -0.88802 0.00001 0.00000 -0.00072 -0.00072 -0.88875 D14 2.70036 0.00001 0.00000 0.00080 0.00080 2.70116 D15 0.92184 -0.00002 0.00000 -0.00036 -0.00036 0.92148 D16 -3.07755 0.00000 0.00000 -0.00069 -0.00069 -3.07824 D17 0.51084 0.00000 0.00000 0.00083 0.00083 0.51167 D18 -1.26768 -0.00003 0.00000 -0.00033 -0.00033 -1.26801 D19 -2.93020 0.00000 0.00000 0.00021 0.00021 -2.92999 D20 0.34064 0.00001 0.00000 0.00030 0.00030 0.34093 D21 -0.24026 0.00000 0.00000 0.00034 0.00034 -0.23992 D22 3.03058 0.00000 0.00000 0.00042 0.00042 3.03100 D23 1.73558 0.00001 0.00000 0.00072 0.00072 1.73630 D24 -1.27677 0.00002 0.00000 0.00081 0.00081 -1.27596 D25 -2.85050 0.00000 0.00000 -0.00010 -0.00010 -2.85060 D26 -0.68098 -0.00001 0.00000 -0.00021 -0.00021 -0.68120 D27 1.43101 0.00000 0.00000 -0.00025 -0.00025 1.43077 D28 1.26209 0.00000 0.00000 -0.00015 -0.00015 1.26193 D29 -2.85158 -0.00001 0.00000 -0.00026 -0.00026 -2.85185 D30 -0.73959 0.00000 0.00000 -0.00030 -0.00030 -0.73989 D31 -0.98870 -0.00002 0.00000 -0.00035 -0.00035 -0.98905 D32 1.18081 -0.00002 0.00000 -0.00046 -0.00046 1.18035 D33 -2.99038 -0.00002 0.00000 -0.00049 -0.00049 -2.99087 D34 -0.00045 -0.00001 0.00000 0.00030 0.00030 -0.00015 D35 3.01171 0.00000 0.00000 -0.00005 -0.00005 3.01165 D36 -3.01229 0.00000 0.00000 0.00040 0.00040 -3.01190 D37 -0.00013 0.00000 0.00000 0.00004 0.00004 -0.00009 D38 -0.33997 0.00000 0.00000 -0.00074 -0.00074 -0.34071 D39 2.93055 0.00000 0.00000 -0.00040 -0.00040 2.93015 D40 -3.03260 0.00001 0.00000 0.00073 0.00073 -3.03187 D41 0.23792 0.00000 0.00000 0.00107 0.00107 0.23899 D42 1.27459 0.00002 0.00000 0.00032 0.00032 1.27491 D43 -1.73807 0.00001 0.00000 0.00066 0.00066 -1.73741 D44 0.68162 0.00001 0.00000 -0.00014 -0.00014 0.68148 D45 2.85076 0.00001 0.00000 -0.00003 -0.00003 2.85073 D46 -1.43035 0.00000 0.00000 -0.00010 -0.00010 -1.43046 D47 2.85214 0.00001 0.00000 -0.00006 -0.00006 2.85208 D48 -1.26190 0.00001 0.00000 0.00005 0.00005 -1.26185 D49 0.74017 0.00000 0.00000 -0.00002 -0.00002 0.74015 D50 -1.17987 0.00002 0.00000 -0.00003 -0.00003 -1.17991 D51 0.98927 0.00001 0.00000 0.00008 0.00008 0.98934 D52 2.99134 0.00001 0.00000 0.00000 0.00000 2.99134 D53 1.74093 -0.00002 0.00000 -0.00011 -0.00011 1.74082 D54 -0.17726 0.00001 0.00000 0.00050 0.00051 -0.17676 D55 -2.86583 0.00001 0.00000 0.00057 0.00057 -2.86527 D56 -1.40770 -0.00002 0.00000 -0.00030 -0.00030 -1.40801 D57 2.95729 0.00000 0.00000 0.00031 0.00031 2.95760 D58 0.26872 0.00001 0.00000 0.00037 0.00037 0.26909 D59 0.17902 -0.00001 0.00000 -0.00007 -0.00007 0.17896 D60 -3.01707 0.00000 0.00000 -0.00018 -0.00018 -3.01725 D61 -2.95568 -0.00001 0.00000 0.00013 0.00013 -2.95556 D62 0.13141 0.00000 0.00000 0.00001 0.00001 0.13142 D63 -0.00027 0.00000 0.00000 0.00015 0.00015 -0.00012 D64 -1.89491 0.00001 0.00000 -0.00048 -0.00048 -1.89538 D65 1.72302 0.00000 0.00000 0.00133 0.00133 1.72434 D66 1.89581 -0.00001 0.00000 -0.00013 -0.00013 1.89568 D67 0.00117 0.00000 0.00000 -0.00075 -0.00075 0.00041 D68 -2.66409 0.00000 0.00000 0.00105 0.00105 -2.66304 D69 -1.72499 -0.00001 0.00000 -0.00017 -0.00017 -1.72515 D70 2.66356 0.00000 0.00000 -0.00079 -0.00079 2.66277 D71 -0.00170 -0.00001 0.00000 0.00101 0.00101 -0.00069 D72 -1.74011 0.00000 0.00000 -0.00022 -0.00022 -1.74032 D73 1.40915 0.00000 0.00000 -0.00035 -0.00035 1.40881 D74 0.17559 -0.00001 0.00000 0.00058 0.00058 0.17617 D75 -2.95833 -0.00001 0.00000 0.00044 0.00044 -2.95789 D76 2.86686 0.00000 0.00000 -0.00115 -0.00115 2.86571 D77 -0.26707 0.00000 0.00000 -0.00128 -0.00128 -0.26835 D78 -0.17870 0.00001 0.00000 -0.00016 -0.00016 -0.17886 D79 3.01749 0.00001 0.00000 -0.00009 -0.00009 3.01739 D80 2.95540 0.00000 0.00000 -0.00003 -0.00003 2.95537 D81 -0.13160 0.00000 0.00000 0.00003 0.00003 -0.13157 D82 0.00015 0.00000 0.00000 -0.00009 -0.00009 0.00006 D83 -3.08334 0.00000 0.00000 0.00003 0.00003 -3.08331 D84 3.08353 0.00000 0.00000 -0.00015 -0.00015 3.08338 D85 0.00005 0.00000 0.00000 -0.00003 -0.00003 0.00001 Item Value Threshold Converged? Maximum Force 0.000152 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.002641 0.001800 NO RMS Displacement 0.000519 0.001200 YES Predicted change in Energy=-1.016641D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.018345 -0.001809 -0.009734 2 1 0 -0.076898 0.010071 1.091252 3 1 0 1.036676 -0.007399 -0.288982 4 6 0 -0.847964 -1.159672 -0.517448 5 1 0 -0.568252 -2.200514 -0.395134 6 6 0 -2.175747 -0.702204 -0.578388 7 1 0 -3.047206 -1.331266 -0.722717 8 6 0 -0.842270 1.148960 -0.542089 9 1 0 -0.557136 2.190773 -0.442928 10 6 0 -2.172225 0.696929 -0.593440 11 1 0 -3.040527 1.327078 -0.751399 12 6 0 -1.139012 -1.497401 -3.331784 13 6 0 -0.132916 -0.735514 -2.557897 14 6 0 -0.128753 0.674481 -2.574424 15 6 0 -1.130517 1.424060 -3.365461 16 6 0 -2.255163 0.632310 -3.934663 17 6 0 -2.259068 -0.712542 -3.919197 18 1 0 0.791536 -1.277364 -2.380118 19 1 0 0.798696 1.215001 -2.408710 20 1 0 -3.044789 1.209863 -4.409270 21 1 0 -3.052040 -1.296295 -4.380450 22 8 0 -1.053171 2.633192 -3.561114 23 8 0 -1.068597 -2.711139 -3.499278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102606 0.000000 3 H 1.091367 1.773527 0.000000 4 C 1.512180 2.133250 2.220765 0.000000 5 H 2.298964 2.708774 2.719709 1.084689 0.000000 6 C 2.338441 2.774923 3.299421 1.405702 2.205120 7 H 3.383755 3.729932 4.314956 2.215456 2.647285 8 C 1.512125 2.133228 2.220736 2.308770 3.363875 9 H 2.298992 2.709205 2.719539 3.363869 4.391561 10 C 2.338406 2.774951 3.299367 2.281755 3.317714 11 H 3.383725 3.730009 4.314887 3.323552 4.322381 12 C 3.811654 4.792057 4.026460 2.849432 3.073118 13 C 2.654163 3.724959 2.654444 2.203324 2.648260 14 C 2.654655 3.725763 2.654512 2.848251 3.634290 15 C 3.811946 4.792887 4.026230 3.855735 4.719801 16 C 4.561855 5.512879 4.953426 4.107161 4.837233 17 C 4.561785 5.512589 4.953547 3.709857 4.182337 18 H 2.810990 3.802903 2.458812 2.484220 2.577089 19 H 2.811275 3.803716 2.458484 3.453612 4.193897 20 H 5.475712 6.364245 5.925948 5.058361 5.820412 21 H 5.475597 6.363771 5.926126 4.449653 4.782213 22 O 4.541629 5.429400 4.695427 4.867426 5.798560 23 O 4.540970 5.427836 4.695571 3.368537 3.185403 6 7 8 9 10 6 C 0.000000 7 H 1.084430 0.000000 8 C 2.281729 3.323535 0.000000 9 H 3.317766 4.322440 1.084670 0.000000 10 C 1.399219 2.212663 1.405613 2.205161 0.000000 11 H 2.212638 2.658507 2.215372 2.647330 1.084430 12 C 3.047680 3.236671 3.856641 4.720879 3.658024 13 C 2.844772 3.495124 2.849194 3.635411 3.173289 14 C 3.173265 3.996149 2.205589 2.650646 2.846152 15 C 3.658044 4.271957 2.851350 3.075356 3.049258 16 C 3.612730 3.847019 3.711166 4.183816 3.342877 17 C 3.341865 3.349846 4.108207 4.838415 3.613144 18 H 3.518779 4.181605 3.454666 4.195187 3.984210 19 H 3.984102 4.910907 2.486243 2.579672 3.519939 20 H 4.368855 4.477501 4.450830 4.783562 3.947788 21 H 3.946709 3.657904 5.059187 5.821364 4.369035 22 O 4.613210 5.267789 3.370748 3.188240 3.715977 23 O 3.713920 3.678075 4.867911 5.799276 4.612680 11 12 13 14 15 11 H 0.000000 12 C 4.272216 0.000000 13 C 3.996489 1.480406 0.000000 14 C 3.496817 2.512228 1.410099 0.000000 15 C 3.238960 2.921668 2.512197 1.480250 0.000000 16 C 3.351517 2.478895 2.875824 2.524609 1.488519 17 C 3.847814 1.488483 2.524716 2.875846 2.478976 18 H 4.911268 2.163586 1.086194 2.166654 3.458740 19 H 4.183165 3.458887 2.166718 1.086178 2.163548 20 H 3.659750 3.481700 3.961197 3.486626 2.190856 21 H 4.477972 2.190849 3.486755 3.961224 3.481779 22 O 3.681035 4.137845 3.633387 2.380054 1.227299 23 O 5.267499 1.227263 2.380082 3.633330 4.137827 16 17 18 19 20 16 C 0.000000 17 C 1.344947 0.000000 18 H 3.917377 3.463232 0.000000 19 H 3.463252 3.917514 2.492540 0.000000 20 H 1.087349 2.133816 5.002114 4.332971 0.000000 21 H 2.133836 1.087348 4.332986 5.002253 2.506335 22 O 2.363864 3.574402 4.482204 2.601675 2.590709 23 O 3.574374 2.363883 2.601600 4.482265 4.484159 21 22 23 21 H 0.000000 22 O 4.484157 0.000000 23 O 2.590810 5.344712 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.385888 0.001348 -0.658536 2 1 0 3.451043 0.001054 -0.373606 3 1 0 2.330758 0.001987 -1.748509 4 6 0 1.706027 -1.153413 0.042178 5 1 0 1.873076 -2.194677 -0.211625 6 6 0 1.376480 -0.699320 1.331053 7 1 0 1.048790 -1.329399 2.150570 8 6 0 1.706267 1.155356 0.043534 9 1 0 1.872688 2.196883 -0.209517 10 6 0 1.376524 0.699898 1.331779 11 1 0 1.048789 1.329107 2.151947 12 6 0 -1.110922 -1.461334 -0.256561 13 6 0 -0.138138 -0.704891 -1.076981 14 6 0 -0.139296 0.705207 -1.077129 15 6 0 -1.112792 1.460333 -0.256623 16 6 0 -1.910132 0.671439 0.721939 17 6 0 -1.909307 -0.673507 0.721954 18 1 0 0.221482 -1.245853 -1.947528 19 1 0 0.220004 1.246687 -1.947467 20 1 0 -2.531918 1.251743 1.399403 21 1 0 -2.530375 -1.254591 1.399407 22 8 0 -1.276081 2.671753 -0.366445 23 8 0 -1.272411 -2.672957 -0.366396 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0448615 0.9890083 0.6659919 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 46 alpha electrons 46 beta electrons nuclear repulsion energy 776.2982502875 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= 6.20D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 2_ 2nd Try out\Endo_B3LYP_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000041 -0.000015 -0.000034 Ang= 0.01 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) = -575.529147466 A.U. after 8 cycles NFock= 8 Conv=0.74D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007959 0.000003145 0.000016342 2 1 0.000003052 -0.000001217 -0.000002346 3 1 0.000001335 0.000000453 -0.000001774 4 6 0.000013221 -0.000016869 -0.000011337 5 1 -0.000001974 0.000002077 0.000006150 6 6 -0.000008722 -0.000000265 0.000016648 7 1 0.000001163 0.000001016 0.000003682 8 6 0.000012865 -0.000014977 -0.000028255 9 1 0.000004406 0.000003413 -0.000000841 10 6 -0.000005445 0.000012075 -0.000027147 11 1 -0.000000839 0.000001087 0.000001205 12 6 0.000004025 0.000003759 -0.000011279 13 6 -0.000012746 -0.000018998 0.000013131 14 6 -0.000011021 0.000020936 0.000017507 15 6 -0.000001014 0.000007146 -0.000001996 16 6 0.000000470 0.000003623 0.000001355 17 6 0.000000246 -0.000003921 0.000001755 18 1 0.000002447 0.000004629 -0.000012942 19 1 -0.000001254 0.000002791 0.000006502 20 1 0.000000074 -0.000000033 -0.000000383 21 1 -0.000000200 -0.000000490 0.000000514 22 8 -0.000004747 -0.000004149 0.000008966 23 8 -0.000003302 -0.000005232 0.000004542 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028255 RMS 0.000009118 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000036236 RMS 0.000004675 Search for a saddle point. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.02245 0.00390 0.00542 0.00643 0.00849 Eigenvalues --- 0.01138 0.01215 0.01314 0.01554 0.01808 Eigenvalues --- 0.01914 0.02149 0.02154 0.02722 0.02887 Eigenvalues --- 0.03307 0.03493 0.03626 0.03848 0.04131 Eigenvalues --- 0.04295 0.04496 0.05217 0.05326 0.05531 Eigenvalues --- 0.06279 0.07191 0.07268 0.08824 0.09903 Eigenvalues --- 0.10211 0.10642 0.10878 0.11783 0.13892 Eigenvalues --- 0.15626 0.15697 0.17282 0.20160 0.21197 Eigenvalues --- 0.22345 0.23866 0.25143 0.28103 0.29131 Eigenvalues --- 0.30225 0.30834 0.30972 0.33525 0.34410 Eigenvalues --- 0.34618 0.35035 0.35101 0.37577 0.38459 Eigenvalues --- 0.38553 0.38601 0.39168 0.43070 0.45961 Eigenvalues --- 0.59455 0.88491 0.88656 Eigenvectors required to have negative eigenvalues: R12 R7 D70 D68 D17 1 0.54594 0.54538 0.17012 -0.16805 -0.15852 D8 D2 D11 D77 D58 1 0.15785 0.12123 -0.12047 0.11669 -0.11527 RFO step: Lambda0=1.908119317D-08 Lambda=-1.37922363D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00046959 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08362 0.00000 0.00000 -0.00001 -0.00001 2.08361 R2 2.06238 0.00000 0.00000 0.00000 0.00000 2.06239 R3 2.85761 0.00001 0.00000 -0.00005 -0.00005 2.85756 R4 2.85750 0.00001 0.00000 0.00006 0.00006 2.85757 R5 2.04977 0.00000 0.00000 -0.00002 -0.00002 2.04975 R6 2.65639 0.00001 0.00000 -0.00013 -0.00013 2.65626 R7 4.16368 0.00000 0.00000 0.00262 0.00262 4.16630 R8 2.04928 0.00000 0.00000 0.00000 0.00000 2.04928 R9 2.64414 0.00001 0.00000 -0.00001 -0.00001 2.64413 R10 2.04973 0.00000 0.00000 0.00002 0.00002 2.04975 R11 2.65622 0.00000 0.00000 0.00005 0.00005 2.65628 R12 4.16796 -0.00004 0.00000 -0.00190 -0.00190 4.16606 R13 2.04928 0.00000 0.00000 0.00000 0.00000 2.04928 R14 2.79756 0.00000 0.00000 -0.00017 -0.00017 2.79739 R15 2.81282 0.00000 0.00000 0.00003 0.00003 2.81285 R16 2.31919 0.00000 0.00000 0.00004 0.00004 2.31923 R17 2.66470 0.00002 0.00000 -0.00003 -0.00003 2.66467 R18 2.05261 0.00000 0.00000 -0.00002 -0.00002 2.05259 R19 2.79727 0.00000 0.00000 0.00015 0.00015 2.79742 R20 2.05258 0.00000 0.00000 0.00001 0.00001 2.05259 R21 2.81289 0.00000 0.00000 -0.00004 -0.00004 2.81285 R22 2.31926 -0.00001 0.00000 -0.00004 -0.00004 2.31922 R23 2.54158 0.00001 0.00000 0.00001 0.00001 2.54159 R24 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R25 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 A1 1.88271 0.00000 0.00000 -0.00001 -0.00001 1.88270 A2 1.89059 0.00000 0.00000 0.00004 0.00004 1.89063 A3 1.89063 0.00000 0.00000 -0.00001 -0.00001 1.89061 A4 2.02698 0.00000 0.00000 0.00000 0.00000 2.02698 A5 2.02701 0.00000 0.00000 -0.00002 -0.00002 2.02699 A6 1.73714 0.00000 0.00000 0.00001 0.00001 1.73715 A7 2.15964 0.00000 0.00000 0.00010 0.00010 2.15974 A8 1.85833 0.00000 0.00000 0.00009 0.00009 1.85842 A9 1.55628 0.00000 0.00000 -0.00057 -0.00057 1.55570 A10 2.16609 0.00000 0.00000 0.00016 0.00016 2.16625 A11 1.77774 0.00001 0.00000 0.00016 0.00016 1.77789 A12 1.77598 -0.00001 0.00000 -0.00041 -0.00041 1.77557 A13 2.18469 0.00000 0.00000 -0.00001 -0.00001 2.18468 A14 1.90023 0.00000 0.00000 0.00004 0.00004 1.90027 A15 2.19031 0.00000 0.00000 -0.00002 -0.00002 2.19029 A16 2.15981 0.00000 0.00000 -0.00009 -0.00009 2.15972 A17 1.85842 0.00000 0.00000 -0.00001 -0.00001 1.85841 A18 1.55521 0.00001 0.00000 0.00056 0.00056 1.55577 A19 2.16633 0.00000 0.00000 -0.00011 -0.00011 2.16622 A20 1.77810 0.00000 0.00000 -0.00017 -0.00017 1.77793 A21 1.77547 0.00000 0.00000 0.00014 0.00014 1.77561 A22 1.90028 0.00000 0.00000 -0.00002 -0.00002 1.90027 A23 2.19027 0.00000 0.00000 0.00002 0.00002 2.19029 A24 2.18469 0.00000 0.00000 0.00000 0.00000 2.18468 A25 2.03345 0.00000 0.00000 -0.00001 -0.00001 2.03344 A26 2.14281 0.00000 0.00000 0.00007 0.00007 2.14288 A27 2.10690 0.00000 0.00000 -0.00006 -0.00006 2.10684 A28 1.73603 0.00001 0.00000 -0.00010 -0.00010 1.73593 A29 1.77655 -0.00001 0.00000 -0.00052 -0.00052 1.77603 A30 1.59940 0.00001 0.00000 -0.00016 -0.00016 1.59924 A31 2.10655 0.00000 0.00000 0.00013 0.00013 2.10668 A32 1.99022 0.00000 0.00000 0.00013 0.00013 1.99036 A33 2.09234 0.00000 0.00000 0.00010 0.00010 2.09245 A34 1.77558 0.00001 0.00000 0.00050 0.00050 1.77608 A35 1.73610 -0.00001 0.00000 -0.00009 -0.00009 1.73600 A36 1.59939 -0.00001 0.00000 -0.00011 -0.00011 1.59928 A37 2.10670 0.00000 0.00000 -0.00005 -0.00005 2.10665 A38 2.09247 0.00000 0.00000 -0.00005 -0.00005 2.09242 A39 1.99039 0.00000 0.00000 -0.00005 -0.00005 1.99034 A40 2.03344 0.00000 0.00000 0.00000 0.00000 2.03344 A41 2.14294 0.00000 0.00000 -0.00006 -0.00006 2.14287 A42 2.10678 0.00000 0.00000 0.00006 0.00006 2.10684 A43 2.12900 0.00000 0.00000 -0.00001 -0.00001 2.12899 A44 2.01868 0.00000 0.00000 0.00000 0.00000 2.01868 A45 2.13416 0.00000 0.00000 0.00001 0.00001 2.13417 A46 2.12893 0.00000 0.00000 0.00007 0.00007 2.12900 A47 2.01871 0.00000 0.00000 -0.00004 -0.00004 2.01867 A48 2.13419 0.00000 0.00000 -0.00003 -0.00003 2.13417 D1 -1.23092 0.00000 0.00000 -0.00058 -0.00058 -1.23150 D2 1.46124 0.00000 0.00000 0.00021 0.00021 1.46145 D3 -3.04141 0.00000 0.00000 -0.00039 -0.00039 -3.04180 D4 0.88977 0.00000 0.00000 -0.00056 -0.00056 0.88921 D5 -2.70125 0.00000 0.00000 0.00023 0.00023 -2.70102 D6 -0.92072 0.00000 0.00000 -0.00037 -0.00037 -0.92109 D7 3.07928 0.00000 0.00000 -0.00058 -0.00058 3.07870 D8 -0.51174 0.00000 0.00000 0.00021 0.00021 -0.51153 D9 1.26879 -0.00001 0.00000 -0.00039 -0.00039 1.26840 D10 1.23199 0.00000 0.00000 -0.00064 -0.00064 1.23135 D11 -1.46128 0.00000 0.00000 -0.00017 -0.00017 -1.46146 D12 3.04222 0.00000 0.00000 -0.00048 -0.00048 3.04174 D13 -0.88875 0.00000 0.00000 -0.00060 -0.00060 -0.88935 D14 2.70116 0.00000 0.00000 -0.00013 -0.00013 2.70103 D15 0.92148 0.00000 0.00000 -0.00044 -0.00044 0.92104 D16 -3.07824 0.00000 0.00000 -0.00060 -0.00060 -3.07884 D17 0.51167 0.00000 0.00000 -0.00013 -0.00013 0.51154 D18 -1.26801 0.00000 0.00000 -0.00044 -0.00044 -1.26845 D19 -2.92999 0.00000 0.00000 -0.00015 -0.00015 -2.93014 D20 0.34093 0.00001 0.00000 -0.00024 -0.00024 0.34070 D21 -0.23992 0.00000 0.00000 0.00061 0.00061 -0.23931 D22 3.03100 0.00000 0.00000 0.00053 0.00053 3.03153 D23 1.73630 0.00000 0.00000 0.00056 0.00056 1.73687 D24 -1.27596 0.00001 0.00000 0.00048 0.00048 -1.27548 D25 -2.85060 0.00000 0.00000 -0.00007 -0.00007 -2.85067 D26 -0.68120 0.00000 0.00000 -0.00015 -0.00015 -0.68135 D27 1.43077 0.00000 0.00000 -0.00016 -0.00016 1.43060 D28 1.26193 0.00000 0.00000 -0.00005 -0.00005 1.26188 D29 -2.85185 0.00000 0.00000 -0.00013 -0.00013 -2.85198 D30 -0.73989 0.00000 0.00000 -0.00014 -0.00014 -0.74003 D31 -0.98905 0.00000 0.00000 -0.00012 -0.00012 -0.98917 D32 1.18035 0.00000 0.00000 -0.00019 -0.00019 1.18015 D33 -2.99087 0.00000 0.00000 -0.00021 -0.00021 -2.99108 D34 -0.00015 -0.00001 0.00000 0.00018 0.00018 0.00003 D35 3.01165 0.00000 0.00000 0.00018 0.00018 3.01183 D36 -3.01190 0.00000 0.00000 0.00009 0.00009 -3.01180 D37 -0.00009 0.00000 0.00000 0.00009 0.00009 0.00000 D38 -0.34071 0.00000 0.00000 -0.00002 -0.00002 -0.34073 D39 2.93015 0.00000 0.00000 -0.00002 -0.00002 2.93013 D40 -3.03187 0.00000 0.00000 0.00045 0.00045 -3.03143 D41 0.23899 0.00000 0.00000 0.00045 0.00045 0.23944 D42 1.27491 0.00001 0.00000 0.00061 0.00061 1.27552 D43 -1.73741 0.00001 0.00000 0.00061 0.00061 -1.73681 D44 0.68148 0.00000 0.00000 -0.00015 -0.00015 0.68133 D45 2.85073 0.00000 0.00000 -0.00006 -0.00006 2.85067 D46 -1.43046 0.00000 0.00000 -0.00015 -0.00015 -1.43060 D47 2.85208 0.00000 0.00000 -0.00013 -0.00013 2.85196 D48 -1.26185 0.00000 0.00000 -0.00004 -0.00004 -1.26189 D49 0.74015 0.00000 0.00000 -0.00013 -0.00013 0.74002 D50 -1.17991 0.00000 0.00000 -0.00026 -0.00026 -1.18017 D51 0.98934 0.00000 0.00000 -0.00017 -0.00017 0.98917 D52 2.99134 0.00000 0.00000 -0.00026 -0.00026 2.99108 D53 1.74082 -0.00001 0.00000 0.00015 0.00015 1.74097 D54 -0.17676 0.00000 0.00000 0.00081 0.00081 -0.17595 D55 -2.86527 0.00000 0.00000 -0.00004 -0.00004 -2.86531 D56 -1.40801 0.00000 0.00000 0.00006 0.00006 -1.40794 D57 2.95760 0.00000 0.00000 0.00072 0.00072 2.95831 D58 0.26909 0.00001 0.00000 -0.00013 -0.00013 0.26896 D59 0.17896 0.00000 0.00000 -0.00052 -0.00052 0.17844 D60 -3.01725 0.00000 0.00000 -0.00044 -0.00044 -3.01769 D61 -2.95556 0.00000 0.00000 -0.00043 -0.00043 -2.95599 D62 0.13142 0.00000 0.00000 -0.00036 -0.00036 0.13107 D63 -0.00012 0.00000 0.00000 0.00012 0.00012 0.00000 D64 -1.89538 0.00000 0.00000 -0.00009 -0.00009 -1.89547 D65 1.72434 0.00000 0.00000 0.00028 0.00028 1.72463 D66 1.89568 0.00000 0.00000 -0.00030 -0.00030 1.89538 D67 0.00041 0.00000 0.00000 -0.00051 -0.00051 -0.00010 D68 -2.66304 0.00000 0.00000 -0.00014 -0.00014 -2.66319 D69 -1.72515 0.00000 0.00000 0.00060 0.00060 -1.72455 D70 2.66277 0.00000 0.00000 0.00039 0.00039 2.66316 D71 -0.00069 -0.00001 0.00000 0.00076 0.00076 0.00007 D72 -1.74032 -0.00001 0.00000 -0.00060 -0.00060 -1.74092 D73 1.40881 -0.00001 0.00000 -0.00081 -0.00081 1.40799 D74 0.17617 0.00000 0.00000 -0.00007 -0.00007 0.17610 D75 -2.95789 0.00000 0.00000 -0.00028 -0.00028 -2.95817 D76 2.86571 0.00000 0.00000 -0.00042 -0.00042 2.86529 D77 -0.26835 0.00000 0.00000 -0.00063 -0.00063 -0.26898 D78 -0.17886 0.00000 0.00000 0.00037 0.00037 -0.17848 D79 3.01739 0.00000 0.00000 0.00026 0.00026 3.01765 D80 2.95537 0.00000 0.00000 0.00058 0.00058 2.95595 D81 -0.13157 0.00000 0.00000 0.00047 0.00047 -0.13110 D82 0.00006 0.00000 0.00000 -0.00006 -0.00006 0.00000 D83 -3.08331 0.00000 0.00000 -0.00014 -0.00014 -3.08345 D84 3.08338 0.00000 0.00000 0.00006 0.00006 3.08344 D85 0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00000 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.002326 0.001800 NO RMS Displacement 0.000470 0.001200 YES Predicted change in Energy=-5.942052D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.018267 -0.001959 -0.009695 2 1 0 -0.076696 0.010670 1.091285 3 1 0 1.036727 -0.007997 -0.289040 4 6 0 -0.848223 -1.159904 -0.516592 5 1 0 -0.568613 -2.200746 -0.394144 6 6 0 -2.175819 -0.702177 -0.578016 7 1 0 -3.047403 -1.331122 -0.722091 8 6 0 -0.841940 1.148725 -0.542718 9 1 0 -0.556694 2.190533 -0.443718 10 6 0 -2.172018 0.696945 -0.593829 11 1 0 -3.040182 1.327198 -0.752132 12 6 0 -1.138859 -1.497371 -3.332039 13 6 0 -0.132760 -0.735477 -2.558335 14 6 0 -0.128956 0.674512 -2.574210 15 6 0 -1.130925 1.424183 -3.365051 16 6 0 -2.255222 0.632348 -3.934765 17 6 0 -2.258873 -0.712511 -3.919565 18 1 0 0.791683 -1.277260 -2.380374 19 1 0 0.798434 1.215146 -2.408502 20 1 0 -3.044859 1.209854 -4.409410 21 1 0 -3.051664 -1.296300 -4.381085 22 8 0 -1.054005 2.633456 -3.559884 23 8 0 -1.068555 -2.711146 -3.499464 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102601 0.000000 3 H 1.091368 1.773515 0.000000 4 C 1.512153 2.133252 2.220745 0.000000 5 H 2.298988 2.709030 2.719616 1.084679 0.000000 6 C 2.338445 2.775074 3.299371 1.405631 2.205138 7 H 3.383762 3.730126 4.314894 2.215387 2.647300 8 C 1.512159 2.133244 2.220754 2.308785 3.363887 9 H 2.298979 2.708955 2.719642 3.363886 4.391575 10 C 2.338444 2.775060 3.299376 2.281729 3.317740 11 H 3.383762 3.730105 4.314903 3.323528 4.322407 12 C 3.811817 4.792512 4.026319 2.850455 3.074271 13 C 2.654566 3.725534 2.654548 2.204709 2.649661 14 C 2.654544 3.725489 2.654550 2.848898 3.634982 15 C 3.811863 4.792530 4.026374 3.856312 4.720444 16 C 4.562071 5.513042 4.953613 4.108007 4.838085 17 C 4.562049 5.513031 4.953588 3.710839 4.183350 18 H 2.811145 3.803323 2.458608 2.485307 2.578438 19 H 2.811161 3.803305 2.458654 3.454225 4.194612 20 H 5.475970 6.364407 5.926209 5.059150 5.821198 21 H 5.475935 6.364388 5.926170 4.450625 4.783227 22 O 4.541146 5.428398 4.695407 4.867602 5.798881 23 O 4.541067 5.428355 4.695322 3.369336 3.186450 6 7 8 9 10 6 C 0.000000 7 H 1.084430 0.000000 8 C 2.281735 3.323535 0.000000 9 H 3.317736 4.322405 1.084680 0.000000 10 C 1.399216 2.212647 1.405640 2.205133 0.000000 11 H 2.212646 2.658499 2.215395 2.647297 1.084430 12 C 3.048321 3.237593 3.856203 4.720376 3.657900 13 C 2.845498 3.495960 2.848836 3.634950 3.173277 14 C 3.173280 3.996279 2.204583 2.649580 2.845437 15 C 3.657973 4.271982 2.850430 3.074283 3.048347 16 C 3.613173 3.847602 3.710794 4.183341 3.342596 17 C 3.342597 3.350866 4.107919 4.838036 3.613119 18 H 3.519273 4.182271 3.454144 4.194562 3.984062 19 H 3.984092 4.911001 2.485235 2.578397 3.519255 20 H 4.369287 4.478046 4.450606 4.783242 3.947605 21 H 3.947583 3.659162 5.059060 5.821146 4.369223 22 O 4.612639 5.267312 3.369375 3.186532 3.714499 23 O 3.714411 3.678873 4.867475 5.798797 4.612530 11 12 13 14 15 11 H 0.000000 12 C 4.271901 0.000000 13 C 3.996261 1.480316 0.000000 14 C 3.495884 2.512227 1.410083 0.000000 15 C 3.237594 2.921751 2.512221 1.480330 0.000000 16 C 3.350840 2.478962 2.875822 2.524657 1.488496 17 C 3.847530 1.488498 2.524645 2.875823 2.478954 18 H 4.910964 2.163586 1.086183 2.166694 3.458873 19 H 4.182236 3.458868 2.166680 1.086185 2.163587 20 H 3.659163 3.481757 3.961201 3.486694 2.190837 21 H 4.477965 2.190833 3.486680 3.961201 3.481751 22 O 3.678950 4.137976 3.633387 2.380069 1.227281 23 O 5.267197 1.227283 2.380065 3.633404 4.137983 16 17 18 19 20 16 C 0.000000 17 C 1.344950 0.000000 18 H 3.917444 3.463227 0.000000 19 H 3.463228 3.917435 2.492574 0.000000 20 H 1.087348 2.133825 5.002177 4.332962 0.000000 21 H 2.133824 1.087348 4.332957 5.002169 2.506323 22 O 2.363871 3.574433 4.482355 2.601694 2.590720 23 O 3.574440 2.363871 2.601707 4.482367 4.484197 21 22 23 21 H 0.000000 22 O 4.484193 0.000000 23 O 2.590708 5.344963 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.385962 0.000387 -0.658413 2 1 0 3.451113 0.000599 -0.373487 3 1 0 2.330843 0.000375 -1.748388 4 6 0 1.706426 -1.154133 0.042959 5 1 0 1.873317 -2.195497 -0.210491 6 6 0 1.376435 -0.699421 1.331424 7 1 0 1.048703 -1.329131 2.151208 8 6 0 1.705989 1.154652 0.042967 9 1 0 1.872597 2.196079 -0.210419 10 6 0 1.376189 0.699794 1.331439 11 1 0 1.048237 1.329369 2.151239 12 6 0 -1.111576 -1.461042 -0.256656 13 6 0 -0.138668 -0.705029 -1.077163 14 6 0 -0.138863 0.705054 -1.077108 15 6 0 -1.112084 1.460709 -0.256619 16 6 0 -1.910183 0.672161 0.721569 17 6 0 -1.909946 -0.672789 0.721550 18 1 0 0.221069 -1.246203 -1.947516 19 1 0 0.220666 1.246371 -1.947460 20 1 0 -2.531918 1.252730 1.398851 21 1 0 -2.531476 -1.253593 1.398820 22 8 0 -1.274302 2.672284 -0.366114 23 8 0 -1.273353 -2.672679 -0.366141 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0448522 0.9890504 0.6659713 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 46 alpha electrons 46 beta electrons nuclear repulsion energy 776.2957669478 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= 6.20D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 2_ 2nd Try out\Endo_B3LYP_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000057 0.000041 0.000176 Ang= 0.02 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) = -575.529147510 A.U. after 8 cycles NFock= 8 Conv=0.40D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000266 -0.000000013 -0.000000371 2 1 0.000000113 -0.000000518 0.000000366 3 1 0.000000842 0.000000321 -0.000000447 4 6 0.000007027 0.000000657 -0.000007137 5 1 0.000000673 -0.000000479 0.000000200 6 6 -0.000003229 -0.000028618 0.000002330 7 1 0.000000409 -0.000000375 0.000001562 8 6 0.000004095 -0.000000085 -0.000004123 9 1 0.000001013 0.000000358 -0.000001766 10 6 -0.000001370 0.000029389 0.000000953 11 1 0.000000375 0.000000621 0.000001835 12 6 -0.000000951 0.000000705 -0.000001552 13 6 -0.000002630 0.000003213 0.000008773 14 6 -0.000001033 -0.000004328 0.000004091 15 6 -0.000000538 -0.000001149 0.000000642 16 6 -0.000000650 0.000000203 0.000000122 17 6 -0.000001583 -0.000000801 -0.000000584 18 1 0.000000799 0.000000458 -0.000003370 19 1 0.000000083 -0.000000057 -0.000002772 20 1 -0.000001468 0.000000123 0.000001555 21 1 -0.000001712 0.000000052 0.000001539 22 8 -0.000000138 0.000001046 -0.000000415 23 8 0.000000138 -0.000000722 -0.000001431 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029389 RMS 0.000005415 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000025098 RMS 0.000002345 Search for a saddle point. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.02274 0.00373 0.00542 0.00612 0.00847 Eigenvalues --- 0.01144 0.01215 0.01313 0.01552 0.01809 Eigenvalues --- 0.01915 0.02149 0.02154 0.02686 0.02880 Eigenvalues --- 0.03301 0.03491 0.03624 0.03844 0.04112 Eigenvalues --- 0.04291 0.04496 0.05216 0.05325 0.05531 Eigenvalues --- 0.06276 0.07189 0.07267 0.08823 0.09894 Eigenvalues --- 0.10210 0.10623 0.10878 0.11783 0.13911 Eigenvalues --- 0.15625 0.15695 0.17283 0.20160 0.21198 Eigenvalues --- 0.22345 0.23867 0.25143 0.28103 0.29140 Eigenvalues --- 0.30293 0.30854 0.30972 0.33525 0.34410 Eigenvalues --- 0.34618 0.35035 0.35101 0.37577 0.38459 Eigenvalues --- 0.38553 0.38601 0.39168 0.43101 0.45966 Eigenvalues --- 0.59458 0.88489 0.88656 Eigenvectors required to have negative eigenvalues: R12 R7 D70 D68 D17 1 0.56445 0.53792 0.16605 -0.16444 -0.15842 D8 D77 D58 D2 D11 1 0.15759 0.12373 -0.11876 0.11873 -0.11796 RFO step: Lambda0=1.102915585D-09 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00003708 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08361 0.00000 0.00000 0.00000 0.00000 2.08362 R2 2.06239 0.00000 0.00000 0.00000 0.00000 2.06239 R3 2.85756 0.00000 0.00000 0.00000 0.00000 2.85755 R4 2.85757 0.00000 0.00000 -0.00001 -0.00001 2.85756 R5 2.04975 0.00000 0.00000 0.00000 0.00000 2.04975 R6 2.65626 0.00000 0.00000 -0.00002 -0.00002 2.65624 R7 4.16630 0.00000 0.00000 0.00004 0.00004 4.16634 R8 2.04928 0.00000 0.00000 0.00000 0.00000 2.04928 R9 2.64413 0.00003 0.00000 0.00010 0.00010 2.64424 R10 2.04975 0.00000 0.00000 0.00000 0.00000 2.04975 R11 2.65628 0.00000 0.00000 -0.00003 -0.00003 2.65625 R12 4.16606 0.00000 0.00000 0.00022 0.00022 4.16628 R13 2.04928 0.00000 0.00000 0.00000 0.00000 2.04928 R14 2.79739 0.00000 0.00000 0.00001 0.00001 2.79740 R15 2.81285 0.00000 0.00000 0.00000 0.00000 2.81285 R16 2.31923 0.00000 0.00000 0.00000 0.00000 2.31923 R17 2.66467 0.00000 0.00000 -0.00004 -0.00004 2.66464 R18 2.05259 0.00000 0.00000 0.00000 0.00000 2.05259 R19 2.79742 0.00000 0.00000 -0.00001 -0.00001 2.79741 R20 2.05259 0.00000 0.00000 0.00000 0.00000 2.05259 R21 2.81285 0.00000 0.00000 0.00000 0.00000 2.81285 R22 2.31922 0.00000 0.00000 0.00000 0.00000 2.31923 R23 2.54159 0.00000 0.00000 0.00000 0.00000 2.54159 R24 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R25 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 A1 1.88270 0.00000 0.00000 0.00000 0.00000 1.88270 A2 1.89063 0.00000 0.00000 -0.00003 -0.00003 1.89060 A3 1.89061 0.00000 0.00000 -0.00001 -0.00001 1.89060 A4 2.02698 0.00000 0.00000 0.00001 0.00001 2.02699 A5 2.02699 0.00000 0.00000 0.00001 0.00001 2.02699 A6 1.73715 0.00000 0.00000 0.00002 0.00002 1.73717 A7 2.15974 0.00000 0.00000 0.00000 0.00000 2.15974 A8 1.85842 0.00000 0.00000 0.00001 0.00001 1.85843 A9 1.55570 0.00000 0.00000 0.00001 0.00001 1.55571 A10 2.16625 0.00000 0.00000 0.00000 0.00000 2.16624 A11 1.77789 0.00000 0.00000 -0.00002 -0.00002 1.77788 A12 1.77557 0.00000 0.00000 0.00001 0.00001 1.77558 A13 2.18468 0.00000 0.00000 0.00002 0.00002 2.18470 A14 1.90027 0.00000 0.00000 -0.00001 -0.00001 1.90026 A15 2.19029 0.00000 0.00000 0.00000 0.00000 2.19029 A16 2.15972 0.00000 0.00000 0.00002 0.00002 2.15973 A17 1.85841 0.00000 0.00000 0.00002 0.00002 1.85842 A18 1.55577 0.00000 0.00000 -0.00004 -0.00004 1.55573 A19 2.16622 0.00000 0.00000 0.00002 0.00002 2.16624 A20 1.77793 0.00000 0.00000 -0.00004 -0.00004 1.77789 A21 1.77561 0.00000 0.00000 -0.00002 -0.00002 1.77559 A22 1.90027 0.00000 0.00000 -0.00001 -0.00001 1.90026 A23 2.19029 0.00000 0.00000 0.00000 0.00000 2.19028 A24 2.18468 0.00000 0.00000 0.00002 0.00002 2.18470 A25 2.03344 0.00000 0.00000 0.00000 0.00000 2.03344 A26 2.14288 0.00000 0.00000 -0.00001 -0.00001 2.14288 A27 2.10684 0.00000 0.00000 0.00001 0.00001 2.10684 A28 1.73593 0.00000 0.00000 0.00001 0.00001 1.73594 A29 1.77603 0.00000 0.00000 0.00002 0.00002 1.77605 A30 1.59924 0.00000 0.00000 0.00001 0.00001 1.59925 A31 2.10668 0.00000 0.00000 -0.00001 -0.00001 2.10667 A32 1.99036 0.00000 0.00000 -0.00001 -0.00001 1.99035 A33 2.09245 0.00000 0.00000 0.00000 0.00000 2.09244 A34 1.77608 0.00000 0.00000 -0.00002 -0.00002 1.77606 A35 1.73600 0.00000 0.00000 -0.00003 -0.00003 1.73597 A36 1.59928 0.00000 0.00000 -0.00002 -0.00002 1.59927 A37 2.10665 0.00000 0.00000 0.00001 0.00001 2.10666 A38 2.09242 0.00000 0.00000 0.00001 0.00001 2.09243 A39 1.99034 0.00000 0.00000 0.00001 0.00001 1.99034 A40 2.03344 0.00000 0.00000 0.00000 0.00000 2.03344 A41 2.14287 0.00000 0.00000 0.00000 0.00000 2.14287 A42 2.10684 0.00000 0.00000 0.00000 0.00000 2.10685 A43 2.12899 0.00000 0.00000 0.00000 0.00000 2.12899 A44 2.01868 0.00000 0.00000 0.00000 0.00000 2.01868 A45 2.13417 0.00000 0.00000 0.00000 0.00000 2.13417 A46 2.12900 0.00000 0.00000 -0.00001 -0.00001 2.12899 A47 2.01867 0.00000 0.00000 0.00001 0.00001 2.01868 A48 2.13417 0.00000 0.00000 0.00000 0.00000 2.13417 D1 -1.23150 0.00000 0.00000 0.00000 0.00000 -1.23149 D2 1.46145 0.00000 0.00000 0.00000 0.00000 1.46145 D3 -3.04180 0.00000 0.00000 0.00002 0.00002 -3.04179 D4 0.88921 0.00000 0.00000 -0.00001 -0.00001 0.88920 D5 -2.70102 0.00000 0.00000 -0.00001 -0.00001 -2.70103 D6 -0.92109 0.00000 0.00000 0.00000 0.00000 -0.92109 D7 3.07870 0.00000 0.00000 0.00002 0.00002 3.07872 D8 -0.51153 0.00000 0.00000 0.00001 0.00001 -0.51152 D9 1.26840 0.00000 0.00000 0.00003 0.00003 1.26843 D10 1.23135 0.00000 0.00000 0.00010 0.00010 1.23145 D11 -1.46146 0.00000 0.00000 0.00000 0.00000 -1.46145 D12 3.04174 0.00000 0.00000 0.00003 0.00003 3.04177 D13 -0.88935 0.00000 0.00000 0.00011 0.00011 -0.88924 D14 2.70103 0.00000 0.00000 0.00001 0.00001 2.70104 D15 0.92104 0.00000 0.00000 0.00003 0.00003 0.92107 D16 -3.07884 0.00000 0.00000 0.00008 0.00008 -3.07876 D17 0.51154 0.00000 0.00000 -0.00002 -0.00002 0.51152 D18 -1.26845 0.00000 0.00000 0.00000 0.00000 -1.26844 D19 -2.93014 0.00000 0.00000 0.00001 0.00001 -2.93013 D20 0.34070 0.00000 0.00000 0.00000 0.00000 0.34069 D21 -0.23931 0.00000 0.00000 0.00001 0.00001 -0.23930 D22 3.03153 0.00000 0.00000 -0.00001 -0.00001 3.03153 D23 1.73687 0.00000 0.00000 0.00000 0.00000 1.73686 D24 -1.27548 0.00000 0.00000 -0.00002 -0.00002 -1.27550 D25 -2.85067 0.00000 0.00000 0.00001 0.00001 -2.85066 D26 -0.68135 0.00000 0.00000 0.00001 0.00001 -0.68133 D27 1.43060 0.00000 0.00000 0.00001 0.00001 1.43062 D28 1.26188 0.00000 0.00000 0.00001 0.00001 1.26190 D29 -2.85198 0.00000 0.00000 0.00001 0.00001 -2.85196 D30 -0.74003 0.00000 0.00000 0.00002 0.00002 -0.74001 D31 -0.98917 0.00000 0.00000 0.00002 0.00002 -0.98915 D32 1.18015 0.00000 0.00000 0.00002 0.00002 1.18017 D33 -2.99108 0.00000 0.00000 0.00002 0.00002 -2.99106 D34 0.00003 0.00000 0.00000 -0.00002 -0.00002 0.00001 D35 3.01183 0.00000 0.00000 0.00001 0.00001 3.01184 D36 -3.01180 0.00000 0.00000 -0.00003 -0.00003 -3.01183 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 -0.34073 0.00000 0.00000 0.00003 0.00003 -0.34070 D39 2.93013 0.00000 0.00000 0.00000 0.00000 2.93013 D40 -3.03143 0.00000 0.00000 -0.00007 -0.00007 -3.03150 D41 0.23944 0.00000 0.00000 -0.00010 -0.00010 0.23934 D42 1.27552 0.00000 0.00000 -0.00001 -0.00001 1.27551 D43 -1.73681 0.00000 0.00000 -0.00004 -0.00004 -1.73684 D44 0.68133 0.00000 0.00000 0.00000 0.00000 0.68133 D45 2.85067 0.00000 0.00000 -0.00001 -0.00001 2.85067 D46 -1.43060 0.00000 0.00000 -0.00001 -0.00001 -1.43061 D47 2.85196 0.00000 0.00000 0.00000 0.00000 2.85196 D48 -1.26189 0.00000 0.00000 -0.00001 -0.00001 -1.26189 D49 0.74002 0.00000 0.00000 0.00000 0.00000 0.74002 D50 -1.18017 0.00000 0.00000 -0.00001 -0.00001 -1.18017 D51 0.98917 0.00000 0.00000 -0.00001 -0.00001 0.98916 D52 2.99108 0.00000 0.00000 -0.00001 -0.00001 2.99107 D53 1.74097 0.00000 0.00000 -0.00007 -0.00007 1.74090 D54 -0.17595 0.00000 0.00000 -0.00010 -0.00010 -0.17605 D55 -2.86531 0.00000 0.00000 -0.00006 -0.00006 -2.86537 D56 -1.40794 0.00000 0.00000 -0.00008 -0.00008 -1.40803 D57 2.95831 0.00000 0.00000 -0.00011 -0.00011 2.95821 D58 0.26896 0.00000 0.00000 -0.00007 -0.00007 0.26889 D59 0.17844 0.00000 0.00000 0.00006 0.00006 0.17850 D60 -3.01769 0.00000 0.00000 0.00006 0.00006 -3.01763 D61 -2.95599 0.00000 0.00000 0.00008 0.00008 -2.95591 D62 0.13107 0.00000 0.00000 0.00007 0.00007 0.13114 D63 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D64 -1.89547 0.00000 0.00000 0.00005 0.00005 -1.89543 D65 1.72463 0.00000 0.00000 -0.00003 -0.00003 1.72460 D66 1.89538 0.00000 0.00000 0.00002 0.00002 1.89539 D67 -0.00010 0.00000 0.00000 0.00007 0.00007 -0.00003 D68 -2.66319 0.00000 0.00000 -0.00001 -0.00001 -2.66320 D69 -1.72455 0.00000 0.00000 -0.00003 -0.00003 -1.72458 D70 2.66316 0.00000 0.00000 0.00002 0.00002 2.66319 D71 0.00007 0.00000 0.00000 -0.00005 -0.00005 0.00002 D72 -1.74092 0.00000 0.00000 0.00004 0.00004 -1.74088 D73 1.40799 0.00000 0.00000 0.00005 0.00005 1.40805 D74 0.17610 0.00000 0.00000 0.00000 0.00000 0.17610 D75 -2.95817 0.00000 0.00000 0.00001 0.00001 -2.95816 D76 2.86529 0.00000 0.00000 0.00007 0.00007 2.86536 D77 -0.26898 0.00000 0.00000 0.00009 0.00009 -0.26890 D78 -0.17848 0.00000 0.00000 -0.00003 -0.00003 -0.17851 D79 3.01765 0.00000 0.00000 -0.00003 -0.00003 3.01762 D80 2.95595 0.00000 0.00000 -0.00005 -0.00005 2.95590 D81 -0.13110 0.00000 0.00000 -0.00005 -0.00005 -0.13115 D82 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D83 -3.08345 0.00000 0.00000 0.00000 0.00000 -3.08345 D84 3.08344 0.00000 0.00000 0.00000 0.00000 3.08344 D85 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000194 0.001800 YES RMS Displacement 0.000037 0.001200 YES Predicted change in Energy=-1.536518D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1026 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0914 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5122 -DE/DX = 0.0 ! ! R4 R(1,8) 1.5122 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0847 -DE/DX = 0.0 ! ! R6 R(4,6) 1.4056 -DE/DX = 0.0 ! ! R7 R(4,13) 2.2047 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0844 -DE/DX = 0.0 ! ! R9 R(6,10) 1.3992 -DE/DX = 0.0 ! ! R10 R(8,9) 1.0847 -DE/DX = 0.0 ! ! R11 R(8,10) 1.4056 -DE/DX = 0.0 ! ! R12 R(8,14) 2.2046 -DE/DX = 0.0 ! ! R13 R(10,11) 1.0844 -DE/DX = 0.0 ! ! R14 R(12,13) 1.4803 -DE/DX = 0.0 ! ! R15 R(12,17) 1.4885 -DE/DX = 0.0 ! ! R16 R(12,23) 1.2273 -DE/DX = 0.0 ! ! R17 R(13,14) 1.4101 -DE/DX = 0.0 ! ! R18 R(13,18) 1.0862 -DE/DX = 0.0 ! ! R19 R(14,15) 1.4803 -DE/DX = 0.0 ! ! R20 R(14,19) 1.0862 -DE/DX = 0.0 ! ! R21 R(15,16) 1.4885 -DE/DX = 0.0 ! ! R22 R(15,22) 1.2273 -DE/DX = 0.0 ! ! R23 R(16,17) 1.345 -DE/DX = 0.0 ! ! R24 R(16,20) 1.0873 -DE/DX = 0.0 ! ! R25 R(17,21) 1.0873 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.8708 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.3251 -DE/DX = 0.0 ! ! A3 A(2,1,8) 108.3241 -DE/DX = 0.0 ! ! A4 A(3,1,4) 116.1375 -DE/DX = 0.0 ! ! A5 A(3,1,8) 116.1378 -DE/DX = 0.0 ! ! A6 A(4,1,8) 99.5312 -DE/DX = 0.0 ! ! A7 A(1,4,5) 123.744 -DE/DX = 0.0 ! ! A8 A(1,4,6) 106.4796 -DE/DX = 0.0 ! ! A9 A(1,4,13) 89.1353 -DE/DX = 0.0 ! ! A10 A(5,4,6) 124.1168 -DE/DX = 0.0 ! ! A11 A(5,4,13) 101.8657 -DE/DX = 0.0 ! ! A12 A(6,4,13) 101.7325 -DE/DX = 0.0 ! ! A13 A(4,6,7) 125.1731 -DE/DX = 0.0 ! ! A14 A(4,6,10) 108.8774 -DE/DX = 0.0 ! ! A15 A(7,6,10) 125.4942 -DE/DX = 0.0 ! ! A16 A(1,8,9) 123.7426 -DE/DX = 0.0 ! ! A17 A(1,8,10) 106.4788 -DE/DX = 0.0 ! ! A18 A(1,8,14) 89.1389 -DE/DX = 0.0 ! ! A19 A(9,8,10) 124.1154 -DE/DX = 0.0 ! ! A20 A(9,8,14) 101.8679 -DE/DX = 0.0 ! ! A21 A(10,8,14) 101.7348 -DE/DX = 0.0 ! ! A22 A(6,10,8) 108.8773 -DE/DX = 0.0 ! ! A23 A(6,10,11) 125.4941 -DE/DX = 0.0 ! ! A24 A(8,10,11) 125.1731 -DE/DX = 0.0 ! ! A25 A(13,12,17) 116.5076 -DE/DX = 0.0 ! ! A26 A(13,12,23) 122.7781 -DE/DX = 0.0 ! ! A27 A(17,12,23) 120.7129 -DE/DX = 0.0 ! ! A28 A(4,13,12) 99.4617 -DE/DX = 0.0 ! ! A29 A(4,13,14) 101.7591 -DE/DX = 0.0 ! ! A30 A(4,13,18) 91.6298 -DE/DX = 0.0 ! ! A31 A(12,13,14) 120.7037 -DE/DX = 0.0 ! ! A32 A(12,13,18) 114.0389 -DE/DX = 0.0 ! ! A33 A(14,13,18) 119.8883 -DE/DX = 0.0 ! ! A34 A(8,14,13) 101.7617 -DE/DX = 0.0 ! ! A35 A(8,14,15) 99.4655 -DE/DX = 0.0 ! ! A36 A(8,14,19) 91.6322 -DE/DX = 0.0 ! ! A37 A(13,14,15) 120.7022 -DE/DX = 0.0 ! ! A38 A(13,14,19) 119.8868 -DE/DX = 0.0 ! ! A39 A(15,14,19) 114.0379 -DE/DX = 0.0 ! ! A40 A(14,15,16) 116.5078 -DE/DX = 0.0 ! ! A41 A(14,15,22) 122.7776 -DE/DX = 0.0 ! ! A42 A(16,15,22) 120.7133 -DE/DX = 0.0 ! ! A43 A(15,16,17) 121.9824 -DE/DX = 0.0 ! ! A44 A(15,16,20) 115.6617 -DE/DX = 0.0 ! ! A45 A(17,16,20) 122.2788 -DE/DX = 0.0 ! ! A46 A(12,17,16) 121.9829 -DE/DX = 0.0 ! ! A47 A(12,17,21) 115.6613 -DE/DX = 0.0 ! ! A48 A(16,17,21) 122.2787 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -70.5596 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 83.7352 -DE/DX = 0.0 ! ! D3 D(2,1,4,13) -174.2823 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) 50.9481 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) -154.7572 -DE/DX = 0.0 ! ! D6 D(3,1,4,13) -52.7746 -DE/DX = 0.0 ! ! D7 D(8,1,4,5) 176.3967 -DE/DX = 0.0 ! ! D8 D(8,1,4,6) -29.3086 -DE/DX = 0.0 ! ! D9 D(8,1,4,13) 72.674 -DE/DX = 0.0 ! ! D10 D(2,1,8,9) 70.5511 -DE/DX = 0.0 ! ! D11 D(2,1,8,10) -83.7353 -DE/DX = 0.0 ! ! D12 D(2,1,8,14) 174.2788 -DE/DX = 0.0 ! ! D13 D(3,1,8,9) -50.956 -DE/DX = 0.0 ! ! D14 D(3,1,8,10) 154.7576 -DE/DX = 0.0 ! ! D15 D(3,1,8,14) 52.7717 -DE/DX = 0.0 ! ! D16 D(4,1,8,9) -176.4044 -DE/DX = 0.0 ! ! D17 D(4,1,8,10) 29.3092 -DE/DX = 0.0 ! ! D18 D(4,1,8,14) -72.6767 -DE/DX = 0.0 ! ! D19 D(1,4,6,7) -167.8849 -DE/DX = 0.0 ! ! D20 D(1,4,6,10) 19.5204 -DE/DX = 0.0 ! ! D21 D(5,4,6,7) -13.7112 -DE/DX = 0.0 ! ! D22 D(5,4,6,10) 173.6941 -DE/DX = 0.0 ! ! D23 D(13,4,6,7) 99.515 -DE/DX = 0.0 ! ! D24 D(13,4,6,10) -73.0797 -DE/DX = 0.0 ! ! D25 D(1,4,13,12) -163.3315 -DE/DX = 0.0 ! ! D26 D(1,4,13,14) -39.0382 -DE/DX = 0.0 ! ! D27 D(1,4,13,18) 81.9674 -DE/DX = 0.0 ! ! D28 D(5,4,13,12) 72.3006 -DE/DX = 0.0 ! ! D29 D(5,4,13,14) -163.4062 -DE/DX = 0.0 ! ! D30 D(5,4,13,18) -42.4006 -DE/DX = 0.0 ! ! D31 D(6,4,13,12) -56.6754 -DE/DX = 0.0 ! ! D32 D(6,4,13,14) 67.6179 -DE/DX = 0.0 ! ! D33 D(6,4,13,18) -171.3765 -DE/DX = 0.0 ! ! D34 D(4,6,10,8) 0.0015 -DE/DX = 0.0 ! ! D35 D(4,6,10,11) 172.5652 -DE/DX = 0.0 ! ! D36 D(7,6,10,8) -172.5636 -DE/DX = 0.0 ! ! D37 D(7,6,10,11) 0.0002 -DE/DX = 0.0 ! ! D38 D(1,8,10,6) -19.5226 -DE/DX = 0.0 ! ! D39 D(1,8,10,11) 167.884 -DE/DX = 0.0 ! ! D40 D(9,8,10,6) -173.6879 -DE/DX = 0.0 ! ! D41 D(9,8,10,11) 13.7187 -DE/DX = 0.0 ! ! D42 D(14,8,10,6) 73.0818 -DE/DX = 0.0 ! ! D43 D(14,8,10,11) -99.5116 -DE/DX = 0.0 ! ! D44 D(1,8,14,13) 39.0375 -DE/DX = 0.0 ! ! D45 D(1,8,14,15) 163.3315 -DE/DX = 0.0 ! ! D46 D(1,8,14,19) -81.9676 -DE/DX = 0.0 ! ! D47 D(9,8,14,13) 163.4051 -DE/DX = 0.0 ! ! D48 D(9,8,14,15) -72.3009 -DE/DX = 0.0 ! ! D49 D(9,8,14,19) 42.4 -DE/DX = 0.0 ! ! D50 D(10,8,14,13) -67.6186 -DE/DX = 0.0 ! ! D51 D(10,8,14,15) 56.6754 -DE/DX = 0.0 ! ! D52 D(10,8,14,19) 171.3763 -DE/DX = 0.0 ! ! D53 D(17,12,13,4) 99.7505 -DE/DX = 0.0 ! ! D54 D(17,12,13,14) -10.0814 -DE/DX = 0.0 ! ! D55 D(17,12,13,18) -164.1701 -DE/DX = 0.0 ! ! D56 D(23,12,13,4) -80.6692 -DE/DX = 0.0 ! ! D57 D(23,12,13,14) 169.499 -DE/DX = 0.0 ! ! D58 D(23,12,13,18) 15.4102 -DE/DX = 0.0 ! ! D59 D(13,12,17,16) 10.2239 -DE/DX = 0.0 ! ! D60 D(13,12,17,21) -172.9009 -DE/DX = 0.0 ! ! D61 D(23,12,17,16) -169.3657 -DE/DX = 0.0 ! ! D62 D(23,12,17,21) 7.5095 -DE/DX = 0.0 ! ! D63 D(4,13,14,8) 0.0002 -DE/DX = 0.0 ! ! D64 D(4,13,14,15) -108.6025 -DE/DX = 0.0 ! ! D65 D(4,13,14,19) 98.8139 -DE/DX = 0.0 ! ! D66 D(12,13,14,8) 108.597 -DE/DX = 0.0 ! ! D67 D(12,13,14,15) -0.0057 -DE/DX = 0.0 ! ! D68 D(12,13,14,19) -152.5893 -DE/DX = 0.0 ! ! D69 D(18,13,14,8) -98.8094 -DE/DX = 0.0 ! ! D70 D(18,13,14,15) 152.5879 -DE/DX = 0.0 ! ! D71 D(18,13,14,19) 0.0043 -DE/DX = 0.0 ! ! D72 D(8,14,15,16) -99.7474 -DE/DX = 0.0 ! ! D73 D(8,14,15,22) 80.6721 -DE/DX = 0.0 ! ! D74 D(13,14,15,16) 10.0896 -DE/DX = 0.0 ! ! D75 D(13,14,15,22) -169.4909 -DE/DX = 0.0 ! ! D76 D(19,14,15,16) 164.1689 -DE/DX = 0.0 ! ! D77 D(19,14,15,22) -15.4116 -DE/DX = 0.0 ! ! D78 D(14,15,16,17) -10.2263 -DE/DX = 0.0 ! ! D79 D(14,15,16,20) 172.8985 -DE/DX = 0.0 ! ! D80 D(22,15,16,17) 169.3635 -DE/DX = 0.0 ! ! D81 D(22,15,16,20) -7.5117 -DE/DX = 0.0 ! ! D82 D(15,16,17,12) -0.0002 -DE/DX = 0.0 ! ! D83 D(15,16,17,21) -176.6685 -DE/DX = 0.0 ! ! D84 D(20,16,17,12) 176.6682 -DE/DX = 0.0 ! ! D85 D(20,16,17,21) -0.0002 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.018267 -0.001959 -0.009695 2 1 0 -0.076696 0.010670 1.091285 3 1 0 1.036727 -0.007997 -0.289040 4 6 0 -0.848223 -1.159904 -0.516592 5 1 0 -0.568613 -2.200746 -0.394144 6 6 0 -2.175819 -0.702177 -0.578016 7 1 0 -3.047403 -1.331122 -0.722091 8 6 0 -0.841940 1.148725 -0.542718 9 1 0 -0.556694 2.190533 -0.443718 10 6 0 -2.172018 0.696945 -0.593829 11 1 0 -3.040182 1.327198 -0.752132 12 6 0 -1.138859 -1.497371 -3.332039 13 6 0 -0.132760 -0.735477 -2.558335 14 6 0 -0.128956 0.674512 -2.574210 15 6 0 -1.130925 1.424183 -3.365051 16 6 0 -2.255222 0.632348 -3.934765 17 6 0 -2.258873 -0.712511 -3.919565 18 1 0 0.791683 -1.277260 -2.380374 19 1 0 0.798434 1.215146 -2.408502 20 1 0 -3.044859 1.209854 -4.409410 21 1 0 -3.051664 -1.296300 -4.381085 22 8 0 -1.054005 2.633456 -3.559884 23 8 0 -1.068555 -2.711146 -3.499464 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102601 0.000000 3 H 1.091368 1.773515 0.000000 4 C 1.512153 2.133252 2.220745 0.000000 5 H 2.298988 2.709030 2.719616 1.084679 0.000000 6 C 2.338445 2.775074 3.299371 1.405631 2.205138 7 H 3.383762 3.730126 4.314894 2.215387 2.647300 8 C 1.512159 2.133244 2.220754 2.308785 3.363887 9 H 2.298979 2.708955 2.719642 3.363886 4.391575 10 C 2.338444 2.775060 3.299376 2.281729 3.317740 11 H 3.383762 3.730105 4.314903 3.323528 4.322407 12 C 3.811817 4.792512 4.026319 2.850455 3.074271 13 C 2.654566 3.725534 2.654548 2.204709 2.649661 14 C 2.654544 3.725489 2.654550 2.848898 3.634982 15 C 3.811863 4.792530 4.026374 3.856312 4.720444 16 C 4.562071 5.513042 4.953613 4.108007 4.838085 17 C 4.562049 5.513031 4.953588 3.710839 4.183350 18 H 2.811145 3.803323 2.458608 2.485307 2.578438 19 H 2.811161 3.803305 2.458654 3.454225 4.194612 20 H 5.475970 6.364407 5.926209 5.059150 5.821198 21 H 5.475935 6.364388 5.926170 4.450625 4.783227 22 O 4.541146 5.428398 4.695407 4.867602 5.798881 23 O 4.541067 5.428355 4.695322 3.369336 3.186450 6 7 8 9 10 6 C 0.000000 7 H 1.084430 0.000000 8 C 2.281735 3.323535 0.000000 9 H 3.317736 4.322405 1.084680 0.000000 10 C 1.399216 2.212647 1.405640 2.205133 0.000000 11 H 2.212646 2.658499 2.215395 2.647297 1.084430 12 C 3.048321 3.237593 3.856203 4.720376 3.657900 13 C 2.845498 3.495960 2.848836 3.634950 3.173277 14 C 3.173280 3.996279 2.204583 2.649580 2.845437 15 C 3.657973 4.271982 2.850430 3.074283 3.048347 16 C 3.613173 3.847602 3.710794 4.183341 3.342596 17 C 3.342597 3.350866 4.107919 4.838036 3.613119 18 H 3.519273 4.182271 3.454144 4.194562 3.984062 19 H 3.984092 4.911001 2.485235 2.578397 3.519255 20 H 4.369287 4.478046 4.450606 4.783242 3.947605 21 H 3.947583 3.659162 5.059060 5.821146 4.369223 22 O 4.612639 5.267312 3.369375 3.186532 3.714499 23 O 3.714411 3.678873 4.867475 5.798797 4.612530 11 12 13 14 15 11 H 0.000000 12 C 4.271901 0.000000 13 C 3.996261 1.480316 0.000000 14 C 3.495884 2.512227 1.410083 0.000000 15 C 3.237594 2.921751 2.512221 1.480330 0.000000 16 C 3.350840 2.478962 2.875822 2.524657 1.488496 17 C 3.847530 1.488498 2.524645 2.875823 2.478954 18 H 4.910964 2.163586 1.086183 2.166694 3.458873 19 H 4.182236 3.458868 2.166680 1.086185 2.163587 20 H 3.659163 3.481757 3.961201 3.486694 2.190837 21 H 4.477965 2.190833 3.486680 3.961201 3.481751 22 O 3.678950 4.137976 3.633387 2.380069 1.227281 23 O 5.267197 1.227283 2.380065 3.633404 4.137983 16 17 18 19 20 16 C 0.000000 17 C 1.344950 0.000000 18 H 3.917444 3.463227 0.000000 19 H 3.463228 3.917435 2.492574 0.000000 20 H 1.087348 2.133825 5.002177 4.332962 0.000000 21 H 2.133824 1.087348 4.332957 5.002169 2.506323 22 O 2.363871 3.574433 4.482355 2.601694 2.590720 23 O 3.574440 2.363871 2.601707 4.482367 4.484197 21 22 23 21 H 0.000000 22 O 4.484193 0.000000 23 O 2.590708 5.344963 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.385962 0.000387 -0.658413 2 1 0 3.451113 0.000599 -0.373487 3 1 0 2.330843 0.000375 -1.748388 4 6 0 1.706426 -1.154133 0.042959 5 1 0 1.873317 -2.195497 -0.210491 6 6 0 1.376435 -0.699421 1.331424 7 1 0 1.048703 -1.329131 2.151208 8 6 0 1.705989 1.154652 0.042967 9 1 0 1.872597 2.196079 -0.210419 10 6 0 1.376189 0.699794 1.331439 11 1 0 1.048237 1.329369 2.151239 12 6 0 -1.111576 -1.461042 -0.256656 13 6 0 -0.138668 -0.705029 -1.077163 14 6 0 -0.138863 0.705054 -1.077108 15 6 0 -1.112084 1.460709 -0.256619 16 6 0 -1.910183 0.672161 0.721569 17 6 0 -1.909946 -0.672789 0.721550 18 1 0 0.221069 -1.246203 -1.947516 19 1 0 0.220666 1.246371 -1.947460 20 1 0 -2.531918 1.252730 1.398851 21 1 0 -2.531476 -1.253593 1.398820 22 8 0 -1.274302 2.672284 -0.366114 23 8 0 -1.273353 -2.672679 -0.366141 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0448522 0.9890504 0.6659713 ********************************************************************** 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.13269 -19.13268 -10.27483 -10.27482 -10.22603 Alpha occ. eigenvalues -- -10.22601 -10.21467 -10.21386 -10.21357 -10.20936 Alpha occ. eigenvalues -- -10.20887 -10.20765 -10.20711 -1.03152 -1.02942 Alpha occ. eigenvalues -- -0.88968 -0.83371 -0.76995 -0.72883 -0.72786 Alpha occ. eigenvalues -- -0.68577 -0.62325 -0.58489 -0.57991 -0.54924 Alpha occ. eigenvalues -- -0.53779 -0.49216 -0.48232 -0.46759 -0.46721 Alpha occ. eigenvalues -- -0.44677 -0.41700 -0.40750 -0.40696 -0.40006 Alpha occ. eigenvalues -- -0.39570 -0.39320 -0.39082 -0.37876 -0.37212 Alpha occ. eigenvalues -- -0.32853 -0.28686 -0.25806 -0.25400 -0.25141 Alpha occ. eigenvalues -- -0.24114 Alpha virt. eigenvalues -- -0.09080 -0.03741 -0.02161 0.04090 0.06874 Alpha virt. eigenvalues -- 0.08017 0.10837 0.12068 0.13553 0.13580 Alpha virt. eigenvalues -- 0.15097 0.15136 0.15963 0.17377 0.17488 Alpha virt. eigenvalues -- 0.19699 0.19869 0.20671 0.21913 0.25273 Alpha virt. eigenvalues -- 0.26948 0.29517 0.31833 0.33572 0.34535 Alpha virt. eigenvalues -- 0.36195 0.37932 0.43082 0.44857 0.48425 Alpha virt. eigenvalues -- 0.48558 0.50350 0.51925 0.52832 0.54428 Alpha virt. eigenvalues -- 0.54789 0.56138 0.56699 0.58446 0.60219 Alpha virt. eigenvalues -- 0.61797 0.62438 0.64903 0.65691 0.66459 Alpha virt. eigenvalues -- 0.67570 0.69245 0.72476 0.72864 0.74569 Alpha virt. eigenvalues -- 0.75002 0.76838 0.79225 0.80418 0.81543 Alpha virt. eigenvalues -- 0.82131 0.82604 0.82684 0.83928 0.84247 Alpha virt. eigenvalues -- 0.86571 0.87300 0.88290 0.89339 0.91575 Alpha virt. eigenvalues -- 0.92346 0.92864 0.94907 0.95854 0.96807 Alpha virt. eigenvalues -- 0.99205 1.01521 1.04639 1.05788 1.06989 Alpha virt. eigenvalues -- 1.09269 1.12489 1.14715 1.18151 1.20917 Alpha virt. eigenvalues -- 1.22388 1.23322 1.27424 1.28330 1.34154 Alpha virt. eigenvalues -- 1.35791 1.40070 1.40793 1.41784 1.42120 Alpha virt. eigenvalues -- 1.43716 1.45359 1.48634 1.52250 1.53989 Alpha virt. eigenvalues -- 1.54516 1.62906 1.64040 1.65244 1.70178 Alpha virt. eigenvalues -- 1.77129 1.77529 1.79464 1.83238 1.84510 Alpha virt. eigenvalues -- 1.84721 1.85950 1.89008 1.90254 1.91046 Alpha virt. eigenvalues -- 1.91981 1.92517 1.94248 1.98308 1.98585 Alpha virt. eigenvalues -- 2.02451 2.04222 2.05221 2.08275 2.09860 Alpha virt. eigenvalues -- 2.10508 2.11489 2.13666 2.20202 2.20445 Alpha virt. eigenvalues -- 2.21755 2.24201 2.27768 2.28225 2.30756 Alpha virt. eigenvalues -- 2.32014 2.34414 2.36829 2.40391 2.45222 Alpha virt. eigenvalues -- 2.47130 2.50716 2.57243 2.57978 2.59740 Alpha virt. eigenvalues -- 2.62870 2.62884 2.63412 2.65580 2.66896 Alpha virt. eigenvalues -- 2.68101 2.71167 2.76372 2.83236 2.91145 Alpha virt. eigenvalues -- 2.95545 2.96967 2.97907 3.01624 3.18203 Alpha virt. eigenvalues -- 3.25402 3.99322 4.03191 4.08892 4.18663 Alpha virt. eigenvalues -- 4.25662 4.30665 4.35415 4.36556 4.52477 Alpha virt. eigenvalues -- 4.54461 4.63812 4.66213 4.94522 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.117040 0.344232 0.368122 0.361802 -0.039365 -0.067753 2 H 0.344232 0.557158 -0.031422 -0.026295 0.000077 -0.002228 3 H 0.368122 -0.031422 0.566584 -0.034350 -0.001140 0.005413 4 C 0.361802 -0.026295 -0.034350 5.066746 0.366383 0.518856 5 H -0.039365 0.000077 -0.001140 0.366383 0.552382 -0.039635 6 C -0.067753 -0.002228 0.005413 0.518856 -0.039635 4.903728 7 H 0.006374 -0.000212 -0.000115 -0.049444 -0.003435 0.370584 8 C 0.361800 -0.026295 -0.034350 -0.072739 0.004904 -0.052834 9 H -0.039365 0.000077 -0.001139 0.004904 -0.000131 0.007083 10 C -0.067753 -0.002228 0.005413 -0.052836 0.007083 0.529001 11 H 0.006374 -0.000212 -0.000115 0.006254 -0.000109 -0.046845 12 C 0.001507 -0.000029 0.000334 -0.003649 -0.001177 -0.005187 13 C -0.026541 0.003418 -0.002932 0.104958 -0.014855 -0.002847 14 C -0.026545 0.003418 -0.002932 -0.029999 0.001991 -0.028244 15 C 0.001508 -0.000029 0.000334 -0.000584 -0.000005 -0.001261 16 C 0.000121 -0.000002 -0.000006 -0.001294 -0.000030 0.000804 17 C 0.000121 -0.000002 -0.000006 -0.001227 0.000093 0.004815 18 H -0.003127 0.000053 0.001509 -0.008518 -0.000165 0.000741 19 H -0.003128 0.000053 0.001509 0.000560 -0.000070 0.000592 20 H 0.000000 0.000000 0.000000 0.000009 0.000000 0.000056 21 H 0.000000 0.000000 0.000000 -0.000037 -0.000002 -0.000106 22 O 0.000126 -0.000001 0.000000 -0.000009 0.000000 0.000092 23 O 0.000126 -0.000001 0.000000 -0.003074 0.002478 -0.001458 7 8 9 10 11 12 1 C 0.006374 0.361800 -0.039365 -0.067753 0.006374 0.001507 2 H -0.000212 -0.026295 0.000077 -0.002228 -0.000212 -0.000029 3 H -0.000115 -0.034350 -0.001139 0.005413 -0.000115 0.000334 4 C -0.049444 -0.072739 0.004904 -0.052836 0.006254 -0.003649 5 H -0.003435 0.004904 -0.000131 0.007083 -0.000109 -0.001177 6 C 0.370584 -0.052834 0.007083 0.529001 -0.046845 -0.005187 7 H 0.567627 0.006254 -0.000109 -0.046846 -0.003209 0.000957 8 C 0.006254 5.066773 0.366382 0.518844 -0.049443 -0.000585 9 H -0.000109 0.366382 0.552389 -0.039635 -0.003435 -0.000005 10 C -0.046846 0.518844 -0.039635 4.903756 0.370583 -0.001261 11 H -0.003209 -0.049443 -0.003435 0.370583 0.567626 -0.000054 12 C 0.000957 -0.000585 -0.000005 -0.001261 -0.000054 4.384210 13 C -0.000039 -0.030004 0.001992 -0.028250 -0.000308 0.353410 14 C -0.000308 0.104971 -0.014858 -0.002857 -0.000039 -0.005434 15 C -0.000054 -0.003652 -0.001177 -0.005188 0.000957 -0.016947 16 C 0.000129 -0.001228 0.000093 0.004817 0.000541 -0.013092 17 C 0.000541 -0.001295 -0.000030 0.000804 0.000129 0.370908 18 H -0.000049 0.000560 -0.000070 0.000592 0.000005 -0.027287 19 H 0.000005 -0.008523 -0.000165 0.000742 -0.000049 0.002153 20 H -0.000001 -0.000037 -0.000002 -0.000107 0.000064 0.003231 21 H 0.000064 0.000009 0.000000 0.000056 -0.000001 -0.031799 22 O 0.000000 -0.003073 0.002478 -0.001458 0.000040 -0.000098 23 O 0.000040 -0.000009 0.000000 0.000092 0.000000 0.521189 13 14 15 16 17 18 1 C -0.026541 -0.026545 0.001508 0.000121 0.000121 -0.003127 2 H 0.003418 0.003418 -0.000029 -0.000002 -0.000002 0.000053 3 H -0.002932 -0.002932 0.000334 -0.000006 -0.000006 0.001509 4 C 0.104958 -0.029999 -0.000584 -0.001294 -0.001227 -0.008518 5 H -0.014855 0.001991 -0.000005 -0.000030 0.000093 -0.000165 6 C -0.002847 -0.028244 -0.001261 0.000804 0.004815 0.000741 7 H -0.000039 -0.000308 -0.000054 0.000129 0.000541 -0.000049 8 C -0.030004 0.104971 -0.003652 -0.001228 -0.001295 0.000560 9 H 0.001992 -0.014858 -0.001177 0.000093 -0.000030 -0.000070 10 C -0.028250 -0.002857 -0.005188 0.004817 0.000804 0.000592 11 H -0.000308 -0.000039 0.000957 0.000541 0.000129 0.000005 12 C 0.353410 -0.005434 -0.016947 -0.013092 0.370908 -0.027287 13 C 5.440522 0.298406 -0.005436 -0.001274 -0.112899 0.343349 14 C 0.298406 5.440529 0.353396 -0.112898 -0.001273 -0.033389 15 C -0.005436 0.353396 4.384228 0.370906 -0.013091 0.002153 16 C -0.001274 -0.112898 0.370906 5.250517 0.418611 -0.000511 17 C -0.112899 -0.001273 -0.013091 0.418611 5.250512 0.006578 18 H 0.343349 -0.033389 0.002153 -0.000511 0.006578 0.557399 19 H -0.033387 0.343348 -0.027288 0.006578 -0.000512 -0.006739 20 H -0.000725 0.007114 -0.031799 0.341333 -0.035022 0.000017 21 H 0.007115 -0.000725 0.003231 -0.035024 0.341332 -0.000159 22 O 0.005149 -0.072882 0.521195 -0.067773 0.005855 -0.000055 23 O -0.072884 0.005149 -0.000098 0.005855 -0.067774 0.002395 19 20 21 22 23 1 C -0.003128 0.000000 0.000000 0.000126 0.000126 2 H 0.000053 0.000000 0.000000 -0.000001 -0.000001 3 H 0.001509 0.000000 0.000000 0.000000 0.000000 4 C 0.000560 0.000009 -0.000037 -0.000009 -0.003074 5 H -0.000070 0.000000 -0.000002 0.000000 0.002478 6 C 0.000592 0.000056 -0.000106 0.000092 -0.001458 7 H 0.000005 -0.000001 0.000064 0.000000 0.000040 8 C -0.008523 -0.000037 0.000009 -0.003073 -0.000009 9 H -0.000165 -0.000002 0.000000 0.002478 0.000000 10 C 0.000742 -0.000107 0.000056 -0.001458 0.000092 11 H -0.000049 0.000064 -0.000001 0.000040 0.000000 12 C 0.002153 0.003231 -0.031799 -0.000098 0.521189 13 C -0.033387 -0.000725 0.007115 0.005149 -0.072884 14 C 0.343348 0.007114 -0.000725 -0.072882 0.005149 15 C -0.027288 -0.031799 0.003231 0.521195 -0.000098 16 C 0.006578 0.341333 -0.035024 -0.067773 0.005855 17 C -0.000512 -0.035022 0.341332 0.005855 -0.067774 18 H -0.006739 0.000017 -0.000159 -0.000055 0.002395 19 H 0.557400 -0.000159 0.000017 0.002396 -0.000055 20 H -0.000159 0.561665 -0.006952 0.001997 -0.000069 21 H 0.000017 -0.006952 0.561667 -0.000069 0.001997 22 O 0.002396 0.001997 -0.000069 8.104008 0.000000 23 O -0.000055 -0.000069 0.001997 0.000000 8.104029 Mulliken charges: 1 1 C -0.295675 2 H 0.180470 3 H 0.159287 4 C -0.146416 5 H 0.164727 6 C -0.093365 7 H 0.151246 8 C -0.146429 9 H 0.164723 10 C -0.093364 11 H 0.151246 12 C 0.468705 13 C -0.225940 14 C -0.225942 15 C 0.468702 16 C -0.167175 17 C -0.167171 18 H 0.164719 19 H 0.164722 20 H 0.159388 21 H 0.159388 22 O -0.497916 23 O -0.497929 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.044081 4 C 0.018311 6 C 0.057881 8 C 0.018294 10 C 0.057882 12 C 0.468705 13 C -0.061221 14 C -0.061219 15 C 0.468702 16 C -0.007787 17 C -0.007783 22 O -0.497916 23 O -0.497929 Electronic spatial extent (au): = 1884.5371 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.0305 Y= 0.0006 Z= 1.0149 Tot= 3.1959 Quadrupole moment (field-independent basis, Debye-Ang): XX= -70.8568 YY= -90.9029 ZZ= -68.8689 XY= 0.0034 XZ= -5.1621 YZ= -0.0010 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.0194 YY= -14.0267 ZZ= 8.0073 XY= 0.0034 XZ= -5.1621 YZ= -0.0010 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.1618 YYY= 0.0153 ZZZ= -0.9523 XYY= 31.0543 XXY= -0.0116 XXZ= 1.2926 XZZ= -3.5512 YZZ= -0.0005 YYZ= 10.3249 XYZ= -0.0014 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1077.8882 YYYY= -1090.8001 ZZZZ= -386.0562 XXXY= 0.0116 XXXZ= -34.4009 YYYX= 0.0117 YYYZ= -0.0089 ZZZX= -7.6282 ZZZY= -0.0013 XXYY= -360.7246 XXZZ= -246.9259 YYZZ= -210.5973 XXYZ= 0.0001 YYXZ= -16.1762 ZZXY= -0.0037 N-N= 7.762957669478D+02 E-N=-2.891347075614D+03 KE= 5.702171882839D+02 1|1| IMPERIAL COLLEGE-CHWS-293|FTS|RB3LYP|6-31G(d)|C11H10O2|ESC14|16-N ov-2016|0||# opt=(calcfc,ts) freq b3lyp/6-31g(d) geom=connectivity int egral=grid=ultrafine||Title Card Required||0,1|C,-0.0182673827,-0.0019 594425,-0.0096945173|H,-0.0766962054,0.0106699742,1.0912848494|H,1.036 7269842,-0.0079967207,-0.2890403138|C,-0.8482232686,-1.159904021,-0.51 65916906|H,-0.5686125584,-2.2007460258,-0.3941440999|C,-2.1758191997,- 0.7021765523,-0.5780163782|H,-3.0474033701,-1.3311218911,-0.7220905319 |C,-0.8419400721,1.148725065,-0.542717518|H,-0.5566938575,2.1905334506 ,-0.4437180523|C,-2.1720180137,0.6969448352,-0.5938290279|H,-3.0401823 905,1.3271978342,-0.7521322079|C,-1.1388585536,-1.497371151,-3.3320387 096|C,-0.1327596934,-0.7354769271,-2.5583345769|C,-0.128956297,0.67451 20097,-2.5742097093|C,-1.1309246888,1.4241825826,-3.3650506763|C,-2.25 52223805,0.6323484646,-3.9347645518|C,-2.2588728045,-0.7125109379,-3.9 195654846|H,0.7916830351,-1.2772602937,-2.3803742553|H,0.7984341344,1. 2151458894,-2.4085023026|H,-3.0448585103,1.2098542884,-4.4094100907|H, -3.0516636918,-1.2962995913,-4.3810847407|O,-1.0540053492,2.6334555066 ,-3.5598835272|O,-1.0685552058,-2.7111464661,-3.4994637365||Version=EM 64W-G09RevD.01|State=1-A|HF=-575.5291475|RMSD=3.986e-009|RMSF=5.415e-0 06|Dipole=-0.1440079,0.0145376,1.2490103|Quadrupole=7.4432968,-10.4268 631,2.9835664,-0.0123996,3.2106613,0.1427469|PG=C01 [X(C11H10O2)]||@ THE ONE-EYED VIEW OF OUR UNIVERSE SAYS YOU MUST NOT LOOK FAR AFIELD FOR PROBLEMS. SUCH PROBLEMS MAY NEVER ARRIVE. INSTEAD, TEND TO THE WOLF WITHIN YOUR FENCES. THE PACKS RANGING OUTSIDE MAY NOT EVEN EXIST. -- THE AZHAR BOOK SHAMRA I:4 CHILDREN OF DUNE, BY FRANK HERBERT Job cpu time: 0 days 0 hours 27 minutes 4.0 seconds. File lengths (MBytes): RWF= 129 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 16 11:33:36 2016. 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=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 2_ 2nd Try out\Endo_B3LYP_TS.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.0182673827,-0.0019594425,-0.0096945173 H,0,-0.0766962054,0.0106699742,1.0912848494 H,0,1.0367269842,-0.0079967207,-0.2890403138 C,0,-0.8482232686,-1.159904021,-0.5165916906 H,0,-0.5686125584,-2.2007460258,-0.3941440999 C,0,-2.1758191997,-0.7021765523,-0.5780163782 H,0,-3.0474033701,-1.3311218911,-0.7220905319 C,0,-0.8419400721,1.148725065,-0.542717518 H,0,-0.5566938575,2.1905334506,-0.4437180523 C,0,-2.1720180137,0.6969448352,-0.5938290279 H,0,-3.0401823905,1.3271978342,-0.7521322079 C,0,-1.1388585536,-1.497371151,-3.3320387096 C,0,-0.1327596934,-0.7354769271,-2.5583345769 C,0,-0.128956297,0.6745120097,-2.5742097093 C,0,-1.1309246888,1.4241825826,-3.3650506763 C,0,-2.2552223805,0.6323484646,-3.9347645518 C,0,-2.2588728045,-0.7125109379,-3.9195654846 H,0,0.7916830351,-1.2772602937,-2.3803742553 H,0,0.7984341344,1.2151458894,-2.4085023026 H,0,-3.0448585103,1.2098542884,-4.4094100907 H,0,-3.0516636918,-1.2962995913,-4.3810847407 O,0,-1.0540053492,2.6334555066,-3.5598835272 O,0,-1.0685552058,-2.7111464661,-3.4994637365 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1026 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0914 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.5122 calculate D2E/DX2 analytically ! ! R4 R(1,8) 1.5122 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.0847 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.4056 calculate D2E/DX2 analytically ! ! R7 R(4,13) 2.2047 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0844 calculate D2E/DX2 analytically ! ! R9 R(6,10) 1.3992 calculate D2E/DX2 analytically ! ! R10 R(8,9) 1.0847 calculate D2E/DX2 analytically ! ! R11 R(8,10) 1.4056 calculate D2E/DX2 analytically ! ! R12 R(8,14) 2.2046 calculate D2E/DX2 analytically ! ! R13 R(10,11) 1.0844 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.4803 calculate D2E/DX2 analytically ! ! R15 R(12,17) 1.4885 calculate D2E/DX2 analytically ! ! R16 R(12,23) 1.2273 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.4101 calculate D2E/DX2 analytically ! ! R18 R(13,18) 1.0862 calculate D2E/DX2 analytically ! ! R19 R(14,15) 1.4803 calculate D2E/DX2 analytically ! ! R20 R(14,19) 1.0862 calculate D2E/DX2 analytically ! ! R21 R(15,16) 1.4885 calculate D2E/DX2 analytically ! ! R22 R(15,22) 1.2273 calculate D2E/DX2 analytically ! ! R23 R(16,17) 1.345 calculate D2E/DX2 analytically ! ! R24 R(16,20) 1.0873 calculate D2E/DX2 analytically ! ! R25 R(17,21) 1.0873 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 107.8708 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.3251 calculate D2E/DX2 analytically ! ! A3 A(2,1,8) 108.3241 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 116.1375 calculate D2E/DX2 analytically ! ! A5 A(3,1,8) 116.1378 calculate D2E/DX2 analytically ! ! A6 A(4,1,8) 99.5312 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 123.744 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 106.4796 calculate D2E/DX2 analytically ! ! A9 A(1,4,13) 89.1353 calculate D2E/DX2 analytically ! ! A10 A(5,4,6) 124.1168 calculate D2E/DX2 analytically ! ! A11 A(5,4,13) 101.8657 calculate D2E/DX2 analytically ! ! A12 A(6,4,13) 101.7325 calculate D2E/DX2 analytically ! ! A13 A(4,6,7) 125.1731 calculate D2E/DX2 analytically ! ! A14 A(4,6,10) 108.8774 calculate D2E/DX2 analytically ! ! A15 A(7,6,10) 125.4942 calculate D2E/DX2 analytically ! ! A16 A(1,8,9) 123.7426 calculate D2E/DX2 analytically ! ! A17 A(1,8,10) 106.4788 calculate D2E/DX2 analytically ! ! A18 A(1,8,14) 89.1389 calculate D2E/DX2 analytically ! ! A19 A(9,8,10) 124.1154 calculate D2E/DX2 analytically ! ! A20 A(9,8,14) 101.8679 calculate D2E/DX2 analytically ! ! A21 A(10,8,14) 101.7348 calculate D2E/DX2 analytically ! ! A22 A(6,10,8) 108.8773 calculate D2E/DX2 analytically ! ! A23 A(6,10,11) 125.4941 calculate D2E/DX2 analytically ! ! A24 A(8,10,11) 125.1731 calculate D2E/DX2 analytically ! ! A25 A(13,12,17) 116.5076 calculate D2E/DX2 analytically ! ! A26 A(13,12,23) 122.7781 calculate D2E/DX2 analytically ! ! A27 A(17,12,23) 120.7129 calculate D2E/DX2 analytically ! ! A28 A(4,13,12) 99.4617 calculate D2E/DX2 analytically ! ! A29 A(4,13,14) 101.7591 calculate D2E/DX2 analytically ! ! A30 A(4,13,18) 91.6298 calculate D2E/DX2 analytically ! ! A31 A(12,13,14) 120.7037 calculate D2E/DX2 analytically ! ! A32 A(12,13,18) 114.0389 calculate D2E/DX2 analytically ! ! A33 A(14,13,18) 119.8883 calculate D2E/DX2 analytically ! ! A34 A(8,14,13) 101.7617 calculate D2E/DX2 analytically ! ! A35 A(8,14,15) 99.4655 calculate D2E/DX2 analytically ! ! A36 A(8,14,19) 91.6322 calculate D2E/DX2 analytically ! ! A37 A(13,14,15) 120.7022 calculate D2E/DX2 analytically ! ! A38 A(13,14,19) 119.8868 calculate D2E/DX2 analytically ! ! A39 A(15,14,19) 114.0379 calculate D2E/DX2 analytically ! ! A40 A(14,15,16) 116.5078 calculate D2E/DX2 analytically ! ! A41 A(14,15,22) 122.7776 calculate D2E/DX2 analytically ! ! A42 A(16,15,22) 120.7133 calculate D2E/DX2 analytically ! ! A43 A(15,16,17) 121.9824 calculate D2E/DX2 analytically ! ! A44 A(15,16,20) 115.6617 calculate D2E/DX2 analytically ! ! A45 A(17,16,20) 122.2788 calculate D2E/DX2 analytically ! ! A46 A(12,17,16) 121.9829 calculate D2E/DX2 analytically ! ! A47 A(12,17,21) 115.6613 calculate D2E/DX2 analytically ! ! A48 A(16,17,21) 122.2787 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -70.5596 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 83.7352 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,13) -174.2823 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,5) 50.9481 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,6) -154.7572 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,13) -52.7746 calculate D2E/DX2 analytically ! ! D7 D(8,1,4,5) 176.3967 calculate D2E/DX2 analytically ! ! D8 D(8,1,4,6) -29.3086 calculate D2E/DX2 analytically ! ! D9 D(8,1,4,13) 72.674 calculate D2E/DX2 analytically ! ! D10 D(2,1,8,9) 70.5511 calculate D2E/DX2 analytically ! ! D11 D(2,1,8,10) -83.7353 calculate D2E/DX2 analytically ! ! D12 D(2,1,8,14) 174.2788 calculate D2E/DX2 analytically ! ! D13 D(3,1,8,9) -50.956 calculate D2E/DX2 analytically ! ! D14 D(3,1,8,10) 154.7576 calculate D2E/DX2 analytically ! ! D15 D(3,1,8,14) 52.7717 calculate D2E/DX2 analytically ! ! D16 D(4,1,8,9) -176.4044 calculate D2E/DX2 analytically ! ! D17 D(4,1,8,10) 29.3092 calculate D2E/DX2 analytically ! ! D18 D(4,1,8,14) -72.6767 calculate D2E/DX2 analytically ! ! D19 D(1,4,6,7) -167.8849 calculate D2E/DX2 analytically ! ! D20 D(1,4,6,10) 19.5204 calculate D2E/DX2 analytically ! ! D21 D(5,4,6,7) -13.7112 calculate D2E/DX2 analytically ! ! D22 D(5,4,6,10) 173.6941 calculate D2E/DX2 analytically ! ! D23 D(13,4,6,7) 99.515 calculate D2E/DX2 analytically ! ! D24 D(13,4,6,10) -73.0797 calculate D2E/DX2 analytically ! ! D25 D(1,4,13,12) -163.3315 calculate D2E/DX2 analytically ! ! D26 D(1,4,13,14) -39.0382 calculate D2E/DX2 analytically ! ! D27 D(1,4,13,18) 81.9674 calculate D2E/DX2 analytically ! ! D28 D(5,4,13,12) 72.3006 calculate D2E/DX2 analytically ! ! D29 D(5,4,13,14) -163.4062 calculate D2E/DX2 analytically ! ! D30 D(5,4,13,18) -42.4006 calculate D2E/DX2 analytically ! ! D31 D(6,4,13,12) -56.6754 calculate D2E/DX2 analytically ! ! D32 D(6,4,13,14) 67.6179 calculate D2E/DX2 analytically ! ! D33 D(6,4,13,18) -171.3765 calculate D2E/DX2 analytically ! ! D34 D(4,6,10,8) 0.0015 calculate D2E/DX2 analytically ! ! D35 D(4,6,10,11) 172.5652 calculate D2E/DX2 analytically ! ! D36 D(7,6,10,8) -172.5636 calculate D2E/DX2 analytically ! ! D37 D(7,6,10,11) 0.0002 calculate D2E/DX2 analytically ! ! D38 D(1,8,10,6) -19.5226 calculate D2E/DX2 analytically ! ! D39 D(1,8,10,11) 167.884 calculate D2E/DX2 analytically ! ! D40 D(9,8,10,6) -173.6879 calculate D2E/DX2 analytically ! ! D41 D(9,8,10,11) 13.7187 calculate D2E/DX2 analytically ! ! D42 D(14,8,10,6) 73.0818 calculate D2E/DX2 analytically ! ! D43 D(14,8,10,11) -99.5116 calculate D2E/DX2 analytically ! ! D44 D(1,8,14,13) 39.0375 calculate D2E/DX2 analytically ! ! D45 D(1,8,14,15) 163.3315 calculate D2E/DX2 analytically ! ! D46 D(1,8,14,19) -81.9676 calculate D2E/DX2 analytically ! ! D47 D(9,8,14,13) 163.4051 calculate D2E/DX2 analytically ! ! D48 D(9,8,14,15) -72.3009 calculate D2E/DX2 analytically ! ! D49 D(9,8,14,19) 42.4 calculate D2E/DX2 analytically ! ! D50 D(10,8,14,13) -67.6186 calculate D2E/DX2 analytically ! ! D51 D(10,8,14,15) 56.6754 calculate D2E/DX2 analytically ! ! D52 D(10,8,14,19) 171.3763 calculate D2E/DX2 analytically ! ! D53 D(17,12,13,4) 99.7505 calculate D2E/DX2 analytically ! ! D54 D(17,12,13,14) -10.0814 calculate D2E/DX2 analytically ! ! D55 D(17,12,13,18) -164.1701 calculate D2E/DX2 analytically ! ! D56 D(23,12,13,4) -80.6692 calculate D2E/DX2 analytically ! ! D57 D(23,12,13,14) 169.499 calculate D2E/DX2 analytically ! ! D58 D(23,12,13,18) 15.4102 calculate D2E/DX2 analytically ! ! D59 D(13,12,17,16) 10.2239 calculate D2E/DX2 analytically ! ! D60 D(13,12,17,21) -172.9009 calculate D2E/DX2 analytically ! ! D61 D(23,12,17,16) -169.3657 calculate D2E/DX2 analytically ! ! D62 D(23,12,17,21) 7.5095 calculate D2E/DX2 analytically ! ! D63 D(4,13,14,8) 0.0002 calculate D2E/DX2 analytically ! ! D64 D(4,13,14,15) -108.6025 calculate D2E/DX2 analytically ! ! D65 D(4,13,14,19) 98.8139 calculate D2E/DX2 analytically ! ! D66 D(12,13,14,8) 108.597 calculate D2E/DX2 analytically ! ! D67 D(12,13,14,15) -0.0057 calculate D2E/DX2 analytically ! ! D68 D(12,13,14,19) -152.5893 calculate D2E/DX2 analytically ! ! D69 D(18,13,14,8) -98.8094 calculate D2E/DX2 analytically ! ! D70 D(18,13,14,15) 152.5879 calculate D2E/DX2 analytically ! ! D71 D(18,13,14,19) 0.0043 calculate D2E/DX2 analytically ! ! D72 D(8,14,15,16) -99.7474 calculate D2E/DX2 analytically ! ! D73 D(8,14,15,22) 80.6721 calculate D2E/DX2 analytically ! ! D74 D(13,14,15,16) 10.0896 calculate D2E/DX2 analytically ! ! D75 D(13,14,15,22) -169.4909 calculate D2E/DX2 analytically ! ! D76 D(19,14,15,16) 164.1689 calculate D2E/DX2 analytically ! ! D77 D(19,14,15,22) -15.4116 calculate D2E/DX2 analytically ! ! D78 D(14,15,16,17) -10.2263 calculate D2E/DX2 analytically ! ! D79 D(14,15,16,20) 172.8985 calculate D2E/DX2 analytically ! ! D80 D(22,15,16,17) 169.3635 calculate D2E/DX2 analytically ! ! D81 D(22,15,16,20) -7.5117 calculate D2E/DX2 analytically ! ! D82 D(15,16,17,12) -0.0002 calculate D2E/DX2 analytically ! ! D83 D(15,16,17,21) -176.6685 calculate D2E/DX2 analytically ! ! D84 D(20,16,17,12) 176.6682 calculate D2E/DX2 analytically ! ! D85 D(20,16,17,21) -0.0002 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 -0.018267 -0.001959 -0.009695 2 1 0 -0.076696 0.010670 1.091285 3 1 0 1.036727 -0.007997 -0.289040 4 6 0 -0.848223 -1.159904 -0.516592 5 1 0 -0.568613 -2.200746 -0.394144 6 6 0 -2.175819 -0.702177 -0.578016 7 1 0 -3.047403 -1.331122 -0.722091 8 6 0 -0.841940 1.148725 -0.542718 9 1 0 -0.556694 2.190533 -0.443718 10 6 0 -2.172018 0.696945 -0.593829 11 1 0 -3.040182 1.327198 -0.752132 12 6 0 -1.138859 -1.497371 -3.332039 13 6 0 -0.132760 -0.735477 -2.558335 14 6 0 -0.128956 0.674512 -2.574210 15 6 0 -1.130925 1.424183 -3.365051 16 6 0 -2.255222 0.632348 -3.934765 17 6 0 -2.258873 -0.712511 -3.919565 18 1 0 0.791683 -1.277260 -2.380374 19 1 0 0.798434 1.215146 -2.408502 20 1 0 -3.044859 1.209854 -4.409410 21 1 0 -3.051664 -1.296300 -4.381085 22 8 0 -1.054005 2.633456 -3.559884 23 8 0 -1.068555 -2.711146 -3.499464 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102601 0.000000 3 H 1.091368 1.773515 0.000000 4 C 1.512153 2.133252 2.220745 0.000000 5 H 2.298988 2.709030 2.719616 1.084679 0.000000 6 C 2.338445 2.775074 3.299371 1.405631 2.205138 7 H 3.383762 3.730126 4.314894 2.215387 2.647300 8 C 1.512159 2.133244 2.220754 2.308785 3.363887 9 H 2.298979 2.708955 2.719642 3.363886 4.391575 10 C 2.338444 2.775060 3.299376 2.281729 3.317740 11 H 3.383762 3.730105 4.314903 3.323528 4.322407 12 C 3.811817 4.792512 4.026319 2.850455 3.074271 13 C 2.654566 3.725534 2.654548 2.204709 2.649661 14 C 2.654544 3.725489 2.654550 2.848898 3.634982 15 C 3.811863 4.792530 4.026374 3.856312 4.720444 16 C 4.562071 5.513042 4.953613 4.108007 4.838085 17 C 4.562049 5.513031 4.953588 3.710839 4.183350 18 H 2.811145 3.803323 2.458608 2.485307 2.578438 19 H 2.811161 3.803305 2.458654 3.454225 4.194612 20 H 5.475970 6.364407 5.926209 5.059150 5.821198 21 H 5.475935 6.364388 5.926170 4.450625 4.783227 22 O 4.541146 5.428398 4.695407 4.867602 5.798881 23 O 4.541067 5.428355 4.695322 3.369336 3.186450 6 7 8 9 10 6 C 0.000000 7 H 1.084430 0.000000 8 C 2.281735 3.323535 0.000000 9 H 3.317736 4.322405 1.084680 0.000000 10 C 1.399216 2.212647 1.405640 2.205133 0.000000 11 H 2.212646 2.658499 2.215395 2.647297 1.084430 12 C 3.048321 3.237593 3.856203 4.720376 3.657900 13 C 2.845498 3.495960 2.848836 3.634950 3.173277 14 C 3.173280 3.996279 2.204583 2.649580 2.845437 15 C 3.657973 4.271982 2.850430 3.074283 3.048347 16 C 3.613173 3.847602 3.710794 4.183341 3.342596 17 C 3.342597 3.350866 4.107919 4.838036 3.613119 18 H 3.519273 4.182271 3.454144 4.194562 3.984062 19 H 3.984092 4.911001 2.485235 2.578397 3.519255 20 H 4.369287 4.478046 4.450606 4.783242 3.947605 21 H 3.947583 3.659162 5.059060 5.821146 4.369223 22 O 4.612639 5.267312 3.369375 3.186532 3.714499 23 O 3.714411 3.678873 4.867475 5.798797 4.612530 11 12 13 14 15 11 H 0.000000 12 C 4.271901 0.000000 13 C 3.996261 1.480316 0.000000 14 C 3.495884 2.512227 1.410083 0.000000 15 C 3.237594 2.921751 2.512221 1.480330 0.000000 16 C 3.350840 2.478962 2.875822 2.524657 1.488496 17 C 3.847530 1.488498 2.524645 2.875823 2.478954 18 H 4.910964 2.163586 1.086183 2.166694 3.458873 19 H 4.182236 3.458868 2.166680 1.086185 2.163587 20 H 3.659163 3.481757 3.961201 3.486694 2.190837 21 H 4.477965 2.190833 3.486680 3.961201 3.481751 22 O 3.678950 4.137976 3.633387 2.380069 1.227281 23 O 5.267197 1.227283 2.380065 3.633404 4.137983 16 17 18 19 20 16 C 0.000000 17 C 1.344950 0.000000 18 H 3.917444 3.463227 0.000000 19 H 3.463228 3.917435 2.492574 0.000000 20 H 1.087348 2.133825 5.002177 4.332962 0.000000 21 H 2.133824 1.087348 4.332957 5.002169 2.506323 22 O 2.363871 3.574433 4.482355 2.601694 2.590720 23 O 3.574440 2.363871 2.601707 4.482367 4.484197 21 22 23 21 H 0.000000 22 O 4.484193 0.000000 23 O 2.590708 5.344963 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.385962 0.000387 -0.658413 2 1 0 3.451113 0.000599 -0.373487 3 1 0 2.330843 0.000375 -1.748388 4 6 0 1.706426 -1.154133 0.042959 5 1 0 1.873317 -2.195497 -0.210491 6 6 0 1.376435 -0.699421 1.331424 7 1 0 1.048703 -1.329131 2.151208 8 6 0 1.705989 1.154652 0.042967 9 1 0 1.872597 2.196079 -0.210419 10 6 0 1.376189 0.699794 1.331439 11 1 0 1.048237 1.329369 2.151239 12 6 0 -1.111576 -1.461042 -0.256656 13 6 0 -0.138668 -0.705029 -1.077163 14 6 0 -0.138863 0.705054 -1.077108 15 6 0 -1.112084 1.460709 -0.256619 16 6 0 -1.910183 0.672161 0.721569 17 6 0 -1.909946 -0.672789 0.721550 18 1 0 0.221069 -1.246203 -1.947516 19 1 0 0.220666 1.246371 -1.947460 20 1 0 -2.531918 1.252730 1.398851 21 1 0 -2.531476 -1.253593 1.398820 22 8 0 -1.274302 2.672284 -0.366114 23 8 0 -1.273353 -2.672679 -0.366141 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0448522 0.9890504 0.6659713 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 46 alpha electrons 46 beta electrons nuclear repulsion energy 776.2957669478 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= 6.20D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 2_ 2nd Try out\Endo_B3LYP_TS.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) = -575.529147510 A.U. after 1 cycles NFock= 1 Conv=0.27D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 46 NBE= 46 NFC= 0 NFV= 0 NROrb= 215 NOA= 46 NOB= 46 NVA= 169 NVB= 169 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= 1.08D-14 1.39D-09 XBig12= 2.69D+02 8.92D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.08D-14 1.39D-09 XBig12= 5.51D+01 1.26D+00. 69 vectors produced by pass 2 Test12= 1.08D-14 1.39D-09 XBig12= 1.60D+00 1.98D-01. 69 vectors produced by pass 3 Test12= 1.08D-14 1.39D-09 XBig12= 1.22D-02 2.11D-02. 69 vectors produced by pass 4 Test12= 1.08D-14 1.39D-09 XBig12= 2.50D-05 8.17D-04. 65 vectors produced by pass 5 Test12= 1.08D-14 1.39D-09 XBig12= 2.43D-08 1.90D-05. 5 vectors produced by pass 6 Test12= 1.08D-14 1.39D-09 XBig12= 1.45D-11 5.32D-07. 2 vectors produced by pass 7 Test12= 1.08D-14 1.39D-09 XBig12= 1.13D-14 1.32D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 417 with 72 vectors. Isotropic polarizability for W= 0.000000 117.61 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.13269 -19.13268 -10.27483 -10.27482 -10.22602 Alpha occ. eigenvalues -- -10.22601 -10.21467 -10.21386 -10.21357 -10.20936 Alpha occ. eigenvalues -- -10.20887 -10.20765 -10.20711 -1.03152 -1.02942 Alpha occ. eigenvalues -- -0.88968 -0.83371 -0.76995 -0.72883 -0.72786 Alpha occ. eigenvalues -- -0.68577 -0.62325 -0.58489 -0.57991 -0.54924 Alpha occ. eigenvalues -- -0.53779 -0.49216 -0.48232 -0.46759 -0.46721 Alpha occ. eigenvalues -- -0.44677 -0.41700 -0.40750 -0.40696 -0.40006 Alpha occ. eigenvalues -- -0.39570 -0.39320 -0.39082 -0.37876 -0.37212 Alpha occ. eigenvalues -- -0.32853 -0.28686 -0.25806 -0.25400 -0.25141 Alpha occ. eigenvalues -- -0.24114 Alpha virt. eigenvalues -- -0.09080 -0.03741 -0.02161 0.04090 0.06874 Alpha virt. eigenvalues -- 0.08017 0.10837 0.12068 0.13553 0.13580 Alpha virt. eigenvalues -- 0.15097 0.15136 0.15963 0.17377 0.17488 Alpha virt. eigenvalues -- 0.19699 0.19869 0.20671 0.21913 0.25273 Alpha virt. eigenvalues -- 0.26948 0.29517 0.31833 0.33572 0.34535 Alpha virt. eigenvalues -- 0.36195 0.37932 0.43082 0.44857 0.48425 Alpha virt. eigenvalues -- 0.48558 0.50350 0.51925 0.52832 0.54428 Alpha virt. eigenvalues -- 0.54789 0.56138 0.56699 0.58446 0.60219 Alpha virt. eigenvalues -- 0.61797 0.62438 0.64903 0.65691 0.66459 Alpha virt. eigenvalues -- 0.67570 0.69245 0.72476 0.72864 0.74569 Alpha virt. eigenvalues -- 0.75002 0.76838 0.79225 0.80418 0.81543 Alpha virt. eigenvalues -- 0.82131 0.82604 0.82684 0.83928 0.84247 Alpha virt. eigenvalues -- 0.86571 0.87300 0.88290 0.89339 0.91575 Alpha virt. eigenvalues -- 0.92346 0.92864 0.94907 0.95854 0.96807 Alpha virt. eigenvalues -- 0.99205 1.01521 1.04639 1.05788 1.06989 Alpha virt. eigenvalues -- 1.09269 1.12489 1.14715 1.18151 1.20917 Alpha virt. eigenvalues -- 1.22388 1.23322 1.27424 1.28330 1.34154 Alpha virt. eigenvalues -- 1.35791 1.40070 1.40793 1.41784 1.42120 Alpha virt. eigenvalues -- 1.43716 1.45359 1.48634 1.52250 1.53989 Alpha virt. eigenvalues -- 1.54516 1.62906 1.64040 1.65244 1.70178 Alpha virt. eigenvalues -- 1.77129 1.77529 1.79464 1.83238 1.84510 Alpha virt. eigenvalues -- 1.84721 1.85950 1.89008 1.90254 1.91046 Alpha virt. eigenvalues -- 1.91981 1.92517 1.94248 1.98308 1.98585 Alpha virt. eigenvalues -- 2.02451 2.04222 2.05221 2.08275 2.09860 Alpha virt. eigenvalues -- 2.10508 2.11489 2.13666 2.20202 2.20445 Alpha virt. eigenvalues -- 2.21755 2.24201 2.27768 2.28225 2.30756 Alpha virt. eigenvalues -- 2.32014 2.34414 2.36829 2.40391 2.45222 Alpha virt. eigenvalues -- 2.47130 2.50716 2.57243 2.57978 2.59740 Alpha virt. eigenvalues -- 2.62870 2.62884 2.63412 2.65580 2.66896 Alpha virt. eigenvalues -- 2.68101 2.71167 2.76372 2.83236 2.91145 Alpha virt. eigenvalues -- 2.95545 2.96967 2.97907 3.01624 3.18203 Alpha virt. eigenvalues -- 3.25402 3.99322 4.03191 4.08892 4.18663 Alpha virt. eigenvalues -- 4.25662 4.30665 4.35415 4.36556 4.52477 Alpha virt. eigenvalues -- 4.54461 4.63812 4.66213 4.94522 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.117040 0.344232 0.368122 0.361802 -0.039365 -0.067753 2 H 0.344232 0.557158 -0.031422 -0.026295 0.000077 -0.002228 3 H 0.368122 -0.031422 0.566584 -0.034350 -0.001140 0.005413 4 C 0.361802 -0.026295 -0.034350 5.066746 0.366383 0.518856 5 H -0.039365 0.000077 -0.001140 0.366383 0.552382 -0.039635 6 C -0.067753 -0.002228 0.005413 0.518856 -0.039635 4.903728 7 H 0.006374 -0.000212 -0.000115 -0.049444 -0.003435 0.370584 8 C 0.361800 -0.026295 -0.034350 -0.072739 0.004904 -0.052834 9 H -0.039365 0.000077 -0.001139 0.004904 -0.000131 0.007083 10 C -0.067753 -0.002228 0.005413 -0.052836 0.007083 0.529001 11 H 0.006374 -0.000212 -0.000115 0.006254 -0.000109 -0.046845 12 C 0.001507 -0.000029 0.000334 -0.003649 -0.001177 -0.005187 13 C -0.026541 0.003418 -0.002932 0.104958 -0.014855 -0.002847 14 C -0.026545 0.003418 -0.002932 -0.029999 0.001991 -0.028244 15 C 0.001508 -0.000029 0.000334 -0.000584 -0.000005 -0.001261 16 C 0.000121 -0.000002 -0.000006 -0.001294 -0.000030 0.000804 17 C 0.000121 -0.000002 -0.000006 -0.001227 0.000093 0.004815 18 H -0.003127 0.000053 0.001509 -0.008518 -0.000165 0.000741 19 H -0.003128 0.000053 0.001509 0.000560 -0.000070 0.000592 20 H 0.000000 0.000000 0.000000 0.000009 0.000000 0.000056 21 H 0.000000 0.000000 0.000000 -0.000037 -0.000002 -0.000106 22 O 0.000126 -0.000001 0.000000 -0.000009 0.000000 0.000092 23 O 0.000126 -0.000001 0.000000 -0.003074 0.002478 -0.001458 7 8 9 10 11 12 1 C 0.006374 0.361800 -0.039365 -0.067753 0.006374 0.001507 2 H -0.000212 -0.026295 0.000077 -0.002228 -0.000212 -0.000029 3 H -0.000115 -0.034350 -0.001139 0.005413 -0.000115 0.000334 4 C -0.049444 -0.072739 0.004904 -0.052836 0.006254 -0.003649 5 H -0.003435 0.004904 -0.000131 0.007083 -0.000109 -0.001177 6 C 0.370584 -0.052834 0.007083 0.529001 -0.046845 -0.005187 7 H 0.567627 0.006254 -0.000109 -0.046846 -0.003209 0.000957 8 C 0.006254 5.066773 0.366382 0.518844 -0.049443 -0.000585 9 H -0.000109 0.366382 0.552389 -0.039635 -0.003435 -0.000005 10 C -0.046846 0.518844 -0.039635 4.903756 0.370583 -0.001261 11 H -0.003209 -0.049443 -0.003435 0.370583 0.567626 -0.000054 12 C 0.000957 -0.000585 -0.000005 -0.001261 -0.000054 4.384210 13 C -0.000039 -0.030004 0.001992 -0.028250 -0.000308 0.353410 14 C -0.000308 0.104971 -0.014858 -0.002857 -0.000039 -0.005434 15 C -0.000054 -0.003652 -0.001177 -0.005188 0.000957 -0.016947 16 C 0.000129 -0.001228 0.000093 0.004817 0.000541 -0.013092 17 C 0.000541 -0.001295 -0.000030 0.000804 0.000129 0.370908 18 H -0.000049 0.000560 -0.000070 0.000592 0.000005 -0.027287 19 H 0.000005 -0.008523 -0.000165 0.000742 -0.000049 0.002153 20 H -0.000001 -0.000037 -0.000002 -0.000107 0.000064 0.003231 21 H 0.000064 0.000009 0.000000 0.000056 -0.000001 -0.031799 22 O 0.000000 -0.003073 0.002478 -0.001458 0.000040 -0.000098 23 O 0.000040 -0.000009 0.000000 0.000092 0.000000 0.521190 13 14 15 16 17 18 1 C -0.026541 -0.026545 0.001508 0.000121 0.000121 -0.003127 2 H 0.003418 0.003418 -0.000029 -0.000002 -0.000002 0.000053 3 H -0.002932 -0.002932 0.000334 -0.000006 -0.000006 0.001509 4 C 0.104958 -0.029999 -0.000584 -0.001294 -0.001227 -0.008518 5 H -0.014855 0.001991 -0.000005 -0.000030 0.000093 -0.000165 6 C -0.002847 -0.028244 -0.001261 0.000804 0.004815 0.000741 7 H -0.000039 -0.000308 -0.000054 0.000129 0.000541 -0.000049 8 C -0.030004 0.104971 -0.003652 -0.001228 -0.001295 0.000560 9 H 0.001992 -0.014858 -0.001177 0.000093 -0.000030 -0.000070 10 C -0.028250 -0.002857 -0.005188 0.004817 0.000804 0.000592 11 H -0.000308 -0.000039 0.000957 0.000541 0.000129 0.000005 12 C 0.353410 -0.005434 -0.016947 -0.013092 0.370908 -0.027287 13 C 5.440523 0.298406 -0.005436 -0.001274 -0.112899 0.343349 14 C 0.298406 5.440529 0.353396 -0.112898 -0.001273 -0.033389 15 C -0.005436 0.353396 4.384228 0.370906 -0.013091 0.002153 16 C -0.001274 -0.112898 0.370906 5.250516 0.418611 -0.000511 17 C -0.112899 -0.001273 -0.013091 0.418611 5.250513 0.006578 18 H 0.343349 -0.033389 0.002153 -0.000511 0.006578 0.557399 19 H -0.033387 0.343348 -0.027288 0.006578 -0.000512 -0.006739 20 H -0.000725 0.007114 -0.031799 0.341333 -0.035022 0.000017 21 H 0.007115 -0.000725 0.003231 -0.035024 0.341332 -0.000159 22 O 0.005149 -0.072882 0.521194 -0.067773 0.005855 -0.000055 23 O -0.072884 0.005149 -0.000098 0.005855 -0.067774 0.002395 19 20 21 22 23 1 C -0.003128 0.000000 0.000000 0.000126 0.000126 2 H 0.000053 0.000000 0.000000 -0.000001 -0.000001 3 H 0.001509 0.000000 0.000000 0.000000 0.000000 4 C 0.000560 0.000009 -0.000037 -0.000009 -0.003074 5 H -0.000070 0.000000 -0.000002 0.000000 0.002478 6 C 0.000592 0.000056 -0.000106 0.000092 -0.001458 7 H 0.000005 -0.000001 0.000064 0.000000 0.000040 8 C -0.008523 -0.000037 0.000009 -0.003073 -0.000009 9 H -0.000165 -0.000002 0.000000 0.002478 0.000000 10 C 0.000742 -0.000107 0.000056 -0.001458 0.000092 11 H -0.000049 0.000064 -0.000001 0.000040 0.000000 12 C 0.002153 0.003231 -0.031799 -0.000098 0.521190 13 C -0.033387 -0.000725 0.007115 0.005149 -0.072884 14 C 0.343348 0.007114 -0.000725 -0.072882 0.005149 15 C -0.027288 -0.031799 0.003231 0.521194 -0.000098 16 C 0.006578 0.341333 -0.035024 -0.067773 0.005855 17 C -0.000512 -0.035022 0.341332 0.005855 -0.067774 18 H -0.006739 0.000017 -0.000159 -0.000055 0.002395 19 H 0.557400 -0.000159 0.000017 0.002396 -0.000055 20 H -0.000159 0.561665 -0.006952 0.001997 -0.000069 21 H 0.000017 -0.006952 0.561667 -0.000069 0.001997 22 O 0.002396 0.001997 -0.000069 8.104009 0.000000 23 O -0.000055 -0.000069 0.001997 0.000000 8.104029 Mulliken charges: 1 1 C -0.295675 2 H 0.180470 3 H 0.159287 4 C -0.146416 5 H 0.164727 6 C -0.093365 7 H 0.151246 8 C -0.146429 9 H 0.164723 10 C -0.093364 11 H 0.151246 12 C 0.468705 13 C -0.225941 14 C -0.225941 15 C 0.468703 16 C -0.167174 17 C -0.167172 18 H 0.164719 19 H 0.164722 20 H 0.159388 21 H 0.159388 22 O -0.497916 23 O -0.497929 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.044081 4 C 0.018311 6 C 0.057881 8 C 0.018294 10 C 0.057882 12 C 0.468705 13 C -0.061222 14 C -0.061219 15 C 0.468703 16 C -0.007786 17 C -0.007784 22 O -0.497916 23 O -0.497929 APT charges: 1 1 C -0.011985 2 H -0.005259 3 H 0.008606 4 C 0.124187 5 H 0.016041 6 C -0.101173 7 H 0.058043 8 C 0.124172 9 H 0.016038 10 C -0.101179 11 H 0.058044 12 C 0.793333 13 C -0.163529 14 C -0.163454 15 C 0.793326 16 C -0.074237 17 C -0.074219 18 H 0.013778 19 H 0.013770 20 H 0.027417 21 H 0.027417 22 O -0.689565 23 O -0.689574 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.008638 4 C 0.140229 6 C -0.043131 8 C 0.140210 10 C -0.043135 12 C 0.793333 13 C -0.149751 14 C -0.149684 15 C 0.793326 16 C -0.046820 17 C -0.046802 22 O -0.689565 23 O -0.689574 Electronic spatial extent (au): = 1884.5371 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.0305 Y= 0.0006 Z= 1.0149 Tot= 3.1959 Quadrupole moment (field-independent basis, Debye-Ang): XX= -70.8568 YY= -90.9029 ZZ= -68.8689 XY= 0.0034 XZ= -5.1621 YZ= -0.0010 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.0194 YY= -14.0267 ZZ= 8.0073 XY= 0.0034 XZ= -5.1621 YZ= -0.0010 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.1618 YYY= 0.0152 ZZZ= -0.9523 XYY= 31.0543 XXY= -0.0116 XXZ= 1.2926 XZZ= -3.5512 YZZ= -0.0005 YYZ= 10.3249 XYZ= -0.0014 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1077.8882 YYYY= -1090.8002 ZZZZ= -386.0563 XXXY= 0.0116 XXXZ= -34.4009 YYYX= 0.0117 YYYZ= -0.0089 ZZZX= -7.6282 ZZZY= -0.0013 XXYY= -360.7246 XXZZ= -246.9259 YYZZ= -210.5973 XXYZ= 0.0001 YYXZ= -16.1762 ZZXY= -0.0037 N-N= 7.762957669478D+02 E-N=-2.891347074897D+03 KE= 5.702171885299D+02 Exact polarizability: 119.753 -0.003 136.314 -3.584 0.000 96.770 Approx polarizability: 188.511 -0.016 294.698 10.916 0.005 172.795 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 --- -439.7524 -0.0007 -0.0004 0.0003 3.0905 5.0152 Low frequencies --- 8.5449 83.5404 101.0840 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 27.7502517 13.4242323 18.0056903 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 -- -439.7524 83.5397 101.0834 Red. masses -- 9.7698 4.8330 7.7679 Frc consts -- 1.1131 0.0199 0.0468 IR Inten -- 2.9457 0.6127 11.6677 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.04 0.00 -0.10 0.00 0.02 0.00 0.06 2 1 0.08 0.00 -0.21 0.00 -0.08 0.00 0.02 0.00 0.07 3 1 -0.18 0.00 0.05 0.00 -0.27 0.00 0.04 0.00 0.06 4 6 0.35 -0.05 0.24 -0.03 0.02 0.18 0.02 0.00 0.05 5 1 0.13 -0.04 0.08 -0.07 -0.02 0.33 0.04 0.00 0.06 6 6 0.02 -0.07 -0.02 -0.02 0.22 0.10 0.00 0.00 0.05 7 1 -0.11 -0.03 -0.04 -0.04 0.36 0.20 0.00 0.00 0.05 8 6 0.35 0.05 0.24 0.03 0.02 -0.18 0.02 0.00 0.05 9 1 0.13 0.04 0.08 0.07 -0.02 -0.33 0.04 0.00 0.06 10 6 0.02 0.07 -0.02 0.02 0.22 -0.10 0.00 0.00 0.05 11 1 -0.11 0.03 -0.04 0.04 0.36 -0.20 0.00 0.00 0.05 12 6 -0.05 0.02 -0.02 -0.04 -0.05 -0.08 -0.01 0.03 -0.03 13 6 -0.36 0.10 -0.26 0.00 -0.03 0.00 0.04 0.00 0.01 14 6 -0.36 -0.10 -0.26 0.00 -0.03 0.00 0.04 0.00 0.01 15 6 -0.05 -0.02 -0.02 0.04 -0.05 0.08 -0.01 -0.03 -0.03 16 6 0.00 0.00 0.02 0.02 -0.08 0.04 0.25 0.00 0.20 17 6 0.00 0.00 0.02 -0.02 -0.08 -0.04 0.25 0.00 0.20 18 1 0.10 -0.05 0.03 0.06 -0.02 0.02 0.03 0.01 0.00 19 1 0.10 0.05 0.03 -0.06 -0.02 -0.02 0.03 -0.01 0.00 20 1 0.04 0.01 0.06 0.04 -0.10 0.07 0.37 0.00 0.31 21 1 0.04 -0.01 0.06 -0.04 -0.10 -0.07 0.37 0.00 0.31 22 8 0.02 0.00 0.01 0.10 -0.03 0.18 -0.26 -0.08 -0.26 23 8 0.02 0.00 0.01 -0.10 -0.03 -0.18 -0.26 0.08 -0.26 4 5 6 A A A Frequencies -- 126.9397 132.7937 185.4228 Red. masses -- 4.5342 5.3485 6.5373 Frc consts -- 0.0430 0.0556 0.1324 IR Inten -- 0.8177 0.2013 5.4261 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.17 0.00 0.06 0.00 -0.06 0.00 0.19 0.00 2 1 0.00 0.40 0.00 0.09 0.00 -0.16 0.00 -0.10 0.00 3 1 0.00 0.13 0.00 -0.05 0.00 -0.05 0.00 0.38 0.00 4 6 0.25 0.04 0.02 0.13 0.00 0.01 -0.22 0.17 -0.18 5 1 0.41 0.07 -0.02 0.12 0.00 0.00 -0.13 0.19 -0.20 6 6 0.14 -0.03 0.00 0.26 0.00 0.04 -0.08 0.06 -0.08 7 1 0.25 -0.10 0.00 0.35 0.00 0.08 -0.14 0.00 -0.16 8 6 -0.25 0.04 -0.02 0.13 0.00 0.01 0.22 0.17 0.18 9 1 -0.41 0.07 0.02 0.12 0.00 0.00 0.13 0.19 0.20 10 6 -0.14 -0.03 0.00 0.26 0.00 0.04 0.08 0.06 0.08 11 1 -0.25 -0.10 0.00 0.35 0.00 0.08 0.14 0.00 0.16 12 6 -0.06 -0.03 0.00 -0.08 0.01 0.02 -0.05 -0.09 0.06 13 6 -0.03 -0.09 -0.01 0.04 0.00 0.14 0.11 -0.13 0.12 14 6 0.03 -0.09 0.01 0.04 0.00 0.14 -0.11 -0.13 -0.12 15 6 0.06 -0.03 0.00 -0.08 -0.01 0.02 0.05 -0.09 -0.06 16 6 0.02 0.02 0.00 -0.21 0.00 -0.08 0.02 -0.05 -0.04 17 6 -0.02 0.02 0.00 -0.21 0.00 -0.08 -0.02 -0.05 0.04 18 1 -0.01 -0.11 0.02 0.05 0.01 0.14 0.02 -0.17 0.10 19 1 0.01 -0.11 -0.02 0.05 -0.01 0.14 -0.02 -0.17 -0.10 20 1 0.04 0.05 -0.01 -0.31 0.00 -0.18 0.04 0.00 -0.06 21 1 -0.04 0.05 0.01 -0.31 0.00 -0.18 -0.04 0.00 0.06 22 8 0.19 -0.01 0.01 -0.14 -0.03 -0.07 0.17 -0.06 0.02 23 8 -0.19 -0.01 -0.01 -0.14 0.03 -0.07 -0.17 -0.06 -0.02 7 8 9 A A A Frequencies -- 273.0467 284.5241 403.1500 Red. masses -- 4.3692 3.6736 7.0984 Frc consts -- 0.1919 0.1752 0.6797 IR Inten -- 0.4764 1.8333 16.3312 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 0.00 0.24 0.00 0.04 -0.10 0.00 -0.10 2 1 0.00 0.03 0.00 0.20 0.00 0.22 -0.03 0.00 -0.36 3 1 0.00 0.06 0.00 0.41 0.00 0.03 -0.33 0.00 -0.09 4 6 0.00 0.03 -0.01 0.14 0.00 -0.06 0.04 -0.01 0.01 5 1 0.00 0.03 -0.02 0.18 0.00 -0.04 0.00 0.00 -0.02 6 6 -0.01 0.02 -0.01 -0.15 0.00 -0.14 -0.09 -0.01 -0.05 7 1 -0.03 0.01 -0.03 -0.39 0.00 -0.24 -0.22 -0.01 -0.10 8 6 0.00 0.03 0.01 0.14 0.00 -0.06 0.04 0.01 0.01 9 1 0.00 0.03 0.02 0.18 0.00 -0.04 0.00 0.00 -0.02 10 6 0.01 0.02 0.01 -0.15 0.00 -0.14 -0.09 0.01 -0.05 11 1 0.03 0.01 0.03 -0.39 0.00 -0.24 -0.22 0.01 -0.10 12 6 -0.13 -0.01 -0.08 0.00 0.02 0.05 0.01 0.05 0.11 13 6 -0.03 -0.01 0.00 0.05 0.00 0.06 -0.04 0.04 0.17 14 6 0.03 -0.01 0.00 0.05 0.00 0.06 -0.04 -0.04 0.17 15 6 0.13 -0.01 0.08 0.00 -0.02 0.05 0.01 -0.05 0.11 16 6 0.25 0.01 0.21 -0.05 0.00 0.03 -0.12 0.02 0.16 17 6 -0.25 0.01 -0.21 -0.05 0.00 0.03 -0.12 -0.02 0.16 18 1 -0.01 -0.01 0.01 0.00 0.00 0.03 -0.06 -0.01 0.20 19 1 0.01 -0.01 -0.01 0.00 0.00 0.03 -0.06 0.01 0.20 20 1 0.45 0.03 0.38 -0.10 0.01 -0.03 -0.18 0.02 0.10 21 1 -0.45 0.03 -0.38 -0.10 -0.01 -0.03 -0.18 -0.02 0.10 22 8 -0.07 -0.05 -0.08 -0.08 -0.03 0.05 0.23 -0.06 -0.26 23 8 0.07 -0.05 0.08 -0.08 0.03 0.05 0.23 0.06 -0.26 10 11 12 A A A Frequencies -- 436.0998 455.7257 472.7948 Red. masses -- 5.2223 9.5937 2.3253 Frc consts -- 0.5852 1.1739 0.3063 IR Inten -- 2.5269 1.3764 7.4695 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.06 0.00 0.10 0.00 0.03 0.15 0.00 0.13 2 1 0.00 -0.05 0.00 0.07 0.00 0.11 0.02 0.00 0.60 3 1 0.00 -0.07 0.00 0.18 0.00 0.02 0.58 0.00 0.11 4 6 0.01 -0.06 0.01 0.05 0.00 -0.02 -0.07 0.01 -0.05 5 1 0.09 -0.05 0.04 0.06 0.00 -0.01 -0.08 0.00 -0.06 6 6 0.11 -0.05 0.05 -0.01 0.00 -0.02 0.08 0.00 0.00 7 1 0.25 -0.05 0.10 -0.07 0.00 -0.05 0.18 0.01 0.05 8 6 -0.01 -0.06 -0.01 0.05 0.00 -0.02 -0.07 -0.01 -0.05 9 1 -0.09 -0.05 -0.04 0.06 0.00 -0.01 -0.08 0.00 -0.06 10 6 -0.11 -0.05 -0.05 -0.01 0.00 -0.02 0.08 0.00 0.00 11 1 -0.25 -0.05 -0.10 -0.07 0.00 -0.05 0.18 -0.01 0.05 12 6 0.05 0.05 0.09 -0.07 -0.34 0.00 -0.06 0.03 -0.01 13 6 0.22 -0.05 0.24 -0.12 -0.04 0.18 -0.08 0.01 -0.05 14 6 -0.22 -0.05 -0.24 -0.12 0.04 0.18 -0.08 -0.01 -0.05 15 6 -0.05 0.05 -0.09 -0.07 0.34 0.00 -0.06 -0.03 -0.01 16 6 0.09 0.07 0.03 0.08 0.04 -0.04 -0.05 0.00 0.06 17 6 -0.09 0.07 -0.03 0.08 -0.04 -0.04 -0.05 0.00 0.06 18 1 0.19 -0.19 0.32 -0.04 0.18 0.07 -0.15 -0.01 -0.07 19 1 -0.19 -0.19 -0.32 -0.04 -0.18 0.07 -0.15 0.01 -0.07 20 1 0.18 0.13 0.06 0.11 -0.19 0.20 0.02 0.02 0.12 21 1 -0.18 0.13 -0.06 0.11 0.19 0.20 0.02 -0.02 0.12 22 8 -0.08 0.07 0.12 0.00 0.38 -0.10 0.06 -0.02 -0.04 23 8 0.08 0.07 -0.12 0.00 -0.38 -0.10 0.06 0.02 -0.04 13 14 15 A A A Frequencies -- 477.8522 569.7808 585.8091 Red. masses -- 5.1128 3.0217 2.2526 Frc consts -- 0.6878 0.5780 0.4555 IR Inten -- 0.5520 1.1621 0.3698 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 0.00 -0.03 0.00 -0.01 0.00 0.02 2 1 0.00 -0.05 0.00 0.00 -0.27 0.00 -0.04 0.00 0.12 3 1 0.00 -0.01 0.00 0.00 0.10 0.00 0.08 0.00 0.02 4 6 -0.03 -0.01 0.00 -0.13 0.02 -0.05 -0.02 0.00 -0.01 5 1 0.02 -0.02 0.03 -0.11 0.02 -0.05 -0.04 0.00 -0.02 6 6 0.02 0.00 0.02 0.23 0.01 0.07 0.01 0.00 0.00 7 1 0.05 0.01 0.04 0.54 0.00 0.19 0.06 0.00 0.02 8 6 0.03 -0.01 0.00 0.13 0.02 0.05 -0.02 0.00 -0.01 9 1 -0.02 -0.02 -0.03 0.11 0.02 0.05 -0.04 0.00 -0.02 10 6 -0.02 0.00 -0.02 -0.23 0.01 -0.07 0.01 0.00 0.00 11 1 -0.05 0.01 -0.04 -0.54 0.00 -0.19 0.06 0.00 0.02 12 6 0.15 0.02 -0.16 -0.04 0.00 -0.01 0.16 -0.04 0.14 13 6 0.22 -0.06 -0.08 -0.04 0.06 -0.02 -0.05 0.00 -0.04 14 6 -0.22 -0.06 0.08 0.04 0.06 0.02 -0.05 0.00 -0.04 15 6 -0.15 0.02 0.16 0.04 0.00 0.01 0.16 0.04 0.14 16 6 -0.11 0.05 0.18 0.00 -0.05 -0.02 0.03 0.00 -0.01 17 6 0.11 0.05 -0.18 0.00 -0.05 0.02 0.03 0.00 -0.01 18 1 0.32 0.12 -0.15 -0.09 0.11 -0.07 -0.19 0.02 -0.11 19 1 -0.32 0.12 0.15 0.09 0.11 0.07 -0.19 -0.02 -0.11 20 1 -0.19 -0.19 0.32 -0.01 -0.06 -0.02 -0.45 -0.03 -0.42 21 1 0.19 -0.19 -0.32 0.01 -0.06 0.02 -0.45 0.03 -0.42 22 8 0.09 0.03 -0.11 0.02 -0.01 -0.04 -0.04 0.00 -0.04 23 8 -0.09 0.03 0.11 -0.02 -0.01 0.04 -0.04 0.00 -0.04 16 17 18 A A A Frequencies -- 630.0190 761.8216 776.1385 Red. masses -- 5.8634 3.7683 3.6842 Frc consts -- 1.3712 1.2885 1.3076 IR Inten -- 0.6644 5.9631 0.2081 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.16 0.00 -0.11 0.00 0.02 0.00 2 1 0.00 -0.14 0.00 0.24 0.00 -0.46 0.00 0.12 0.00 3 1 0.00 0.10 0.00 -0.22 0.00 -0.10 0.00 -0.09 0.00 4 6 -0.07 0.02 -0.03 0.00 0.12 0.01 0.02 0.02 0.04 5 1 0.02 0.02 0.01 0.09 0.09 0.17 -0.17 0.03 -0.12 6 6 0.05 0.03 0.00 -0.03 0.03 0.11 -0.01 -0.05 0.05 7 1 0.13 0.02 0.03 -0.04 -0.08 0.03 -0.06 -0.03 0.04 8 6 0.07 0.02 0.03 0.00 -0.12 0.01 -0.02 0.02 -0.04 9 1 -0.02 0.02 -0.01 0.09 -0.09 0.17 0.17 0.03 0.12 10 6 -0.05 0.03 0.00 -0.03 -0.03 0.11 0.01 -0.05 -0.05 11 1 -0.13 0.02 -0.03 -0.04 0.08 0.03 0.06 -0.03 -0.04 12 6 -0.03 -0.04 -0.07 -0.01 -0.05 -0.01 -0.04 -0.12 -0.05 13 6 -0.05 -0.24 -0.14 0.10 -0.06 -0.16 0.07 0.18 0.06 14 6 0.05 -0.24 0.14 0.10 0.06 -0.16 -0.07 0.18 -0.06 15 6 0.03 -0.04 0.07 -0.01 0.05 -0.01 0.04 -0.12 0.05 16 6 -0.07 0.29 -0.01 -0.11 0.02 0.14 -0.01 0.13 -0.04 17 6 0.07 0.29 0.01 -0.11 -0.02 0.14 0.01 0.13 0.04 18 1 -0.11 -0.21 -0.18 -0.20 -0.08 -0.28 0.31 0.34 0.06 19 1 0.11 -0.21 0.18 -0.20 0.08 -0.28 -0.31 0.33 -0.06 20 1 -0.09 0.38 -0.11 -0.16 0.07 0.06 0.01 0.30 -0.16 21 1 0.09 0.38 0.11 -0.16 -0.07 0.06 -0.01 0.30 0.16 22 8 -0.12 -0.06 0.10 0.00 0.07 -0.01 0.03 -0.16 0.00 23 8 0.12 -0.06 -0.10 0.00 -0.07 -0.01 -0.03 -0.16 0.00 19 20 21 A A A Frequencies -- 777.3994 792.6460 808.2581 Red. masses -- 1.9716 6.5838 1.5888 Frc consts -- 0.7020 2.4371 0.6115 IR Inten -- 14.3687 0.6109 25.4684 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 0.00 -0.07 0.00 -0.02 0.00 -0.04 0.00 0.04 2 1 0.19 0.00 -0.24 0.00 -0.02 0.00 -0.05 0.00 0.05 3 1 -0.06 0.00 -0.06 0.00 0.00 0.00 -0.01 0.00 0.04 4 6 -0.03 0.08 0.01 0.00 0.01 -0.01 -0.02 -0.06 0.01 5 1 -0.45 0.04 -0.10 -0.27 0.00 -0.11 -0.30 -0.06 -0.16 6 6 0.04 0.00 0.07 0.03 0.02 -0.01 0.07 -0.02 -0.03 7 1 -0.40 -0.03 -0.13 -0.01 0.01 -0.03 -0.36 0.08 -0.12 8 6 -0.03 -0.08 0.01 0.00 0.01 0.01 -0.02 0.06 0.01 9 1 -0.45 -0.04 -0.10 0.27 0.00 0.11 -0.30 0.06 -0.16 10 6 0.04 0.00 0.07 -0.03 0.02 0.01 0.07 0.02 -0.03 11 1 -0.40 0.03 -0.13 0.01 0.01 0.03 -0.36 -0.08 -0.12 12 6 0.00 0.03 0.00 0.32 -0.10 0.26 0.00 -0.03 -0.02 13 6 -0.07 0.02 0.05 -0.10 0.05 -0.11 0.05 0.00 -0.05 14 6 -0.07 -0.02 0.05 0.10 0.05 0.11 0.05 0.00 -0.05 15 6 0.00 -0.03 0.00 -0.32 -0.10 -0.26 0.00 0.03 -0.02 16 6 0.05 -0.01 -0.06 0.11 0.07 0.12 -0.03 0.01 0.08 17 6 0.05 0.01 -0.06 -0.11 0.07 -0.12 -0.03 -0.01 0.08 18 1 -0.07 0.05 0.03 -0.12 0.06 -0.13 0.38 -0.08 0.14 19 1 -0.07 -0.05 0.03 0.12 0.06 0.13 0.38 0.08 0.14 20 1 0.03 -0.04 -0.07 0.26 0.13 0.21 -0.17 0.04 -0.07 21 1 0.03 0.04 -0.07 -0.26 0.13 -0.21 -0.17 -0.04 -0.07 22 8 0.00 -0.03 0.00 0.08 -0.04 0.06 -0.01 0.04 0.00 23 8 0.00 0.03 0.00 -0.08 -0.04 -0.06 -0.01 -0.04 0.00 22 23 24 A A A Frequencies -- 808.5787 849.3803 855.6949 Red. masses -- 2.8374 1.4358 1.5634 Frc consts -- 1.0930 0.6103 0.6744 IR Inten -- 1.5161 7.2284 1.9758 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.12 0.00 0.04 0.00 -0.06 0.00 0.08 0.00 2 1 0.00 0.18 0.00 0.00 0.00 0.06 0.00 -0.13 0.00 3 1 0.00 -0.13 0.00 0.14 0.00 -0.07 0.00 0.08 0.00 4 6 -0.03 0.09 0.11 -0.01 0.07 0.00 -0.07 0.01 0.03 5 1 -0.40 0.15 -0.32 -0.02 0.05 0.05 0.57 0.05 0.21 6 6 -0.01 -0.14 0.17 -0.05 0.00 0.00 -0.08 -0.06 0.06 7 1 -0.20 -0.03 0.17 0.32 -0.11 0.05 0.13 0.00 0.20 8 6 0.03 0.09 -0.11 -0.01 -0.07 0.00 0.07 0.01 -0.03 9 1 0.41 0.14 0.32 -0.02 -0.05 0.05 -0.57 0.05 -0.21 10 6 0.01 -0.14 -0.17 -0.05 0.00 0.00 0.08 -0.06 -0.06 11 1 0.21 -0.03 -0.17 0.32 0.11 0.05 -0.13 0.00 -0.20 12 6 0.00 0.03 0.00 -0.05 0.01 -0.04 0.02 -0.01 0.02 13 6 -0.04 -0.06 0.00 -0.02 0.01 0.01 0.02 0.02 -0.03 14 6 0.04 -0.06 0.00 -0.02 -0.01 0.01 -0.02 0.02 0.03 15 6 0.00 0.03 0.00 -0.05 -0.01 -0.04 -0.02 -0.01 -0.02 16 6 -0.01 -0.02 0.01 0.06 0.00 0.04 0.03 0.00 -0.01 17 6 0.01 -0.02 -0.02 0.06 0.00 0.04 -0.03 0.00 0.01 18 1 -0.01 -0.14 0.06 0.37 -0.07 0.24 -0.09 0.09 -0.12 19 1 0.00 -0.14 -0.06 0.37 0.07 0.24 0.09 0.09 0.12 20 1 -0.03 -0.08 0.04 -0.28 -0.01 -0.26 0.05 0.04 -0.02 21 1 0.03 -0.07 -0.04 -0.28 0.01 -0.26 -0.05 0.04 0.02 22 8 -0.01 0.03 0.00 0.01 0.00 0.01 0.00 0.00 0.00 23 8 0.01 0.03 0.00 0.01 0.00 0.01 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 885.0132 917.3014 931.1884 Red. masses -- 1.6851 1.7410 2.0609 Frc consts -- 0.7776 0.8631 1.0529 IR Inten -- 50.6584 3.7070 3.0102 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.05 0.14 0.00 0.02 0.00 0.02 0.00 2 1 -0.02 0.00 0.09 0.24 0.00 -0.38 0.00 0.28 0.00 3 1 0.14 0.00 -0.06 -0.26 0.00 0.04 0.00 0.07 0.00 4 6 -0.01 0.05 0.01 -0.03 -0.13 0.03 0.01 -0.04 -0.01 5 1 -0.23 0.03 -0.04 -0.35 -0.20 0.06 -0.13 -0.06 -0.04 6 6 -0.03 -0.01 -0.01 -0.04 0.00 -0.05 0.05 0.01 0.03 7 1 0.21 -0.10 0.01 0.32 0.12 0.19 -0.29 0.11 -0.03 8 6 -0.01 -0.05 0.01 -0.03 0.13 0.03 -0.01 -0.04 0.01 9 1 -0.23 -0.03 -0.04 -0.35 0.20 0.06 0.13 -0.06 0.04 10 6 -0.03 0.01 -0.01 -0.04 0.00 -0.05 -0.05 0.01 -0.03 11 1 0.21 0.10 0.01 0.32 -0.12 0.19 0.29 0.11 0.03 12 6 0.09 -0.02 0.08 0.00 0.00 -0.01 -0.01 0.00 0.00 13 6 0.00 0.02 -0.03 0.01 0.00 0.01 0.13 -0.03 -0.08 14 6 0.00 -0.02 -0.03 0.01 0.00 0.01 -0.13 -0.03 0.08 15 6 0.09 0.02 0.08 0.00 0.00 -0.01 0.01 0.00 0.00 16 6 -0.08 0.00 -0.04 0.00 0.00 0.01 0.09 -0.03 -0.09 17 6 -0.08 0.00 -0.04 0.00 0.00 0.01 -0.09 -0.03 0.09 18 1 0.32 -0.09 0.18 -0.05 0.04 -0.04 -0.20 0.22 -0.38 19 1 0.32 0.09 0.18 -0.05 -0.04 -0.04 0.20 0.22 0.38 20 1 0.32 0.02 0.31 -0.02 0.00 -0.01 0.16 0.12 -0.15 21 1 0.32 -0.02 0.31 -0.02 0.00 -0.01 -0.16 0.12 0.15 22 8 -0.03 0.00 -0.02 0.00 0.00 0.00 0.00 0.02 -0.01 23 8 -0.03 0.00 -0.02 0.00 0.00 0.00 0.00 0.02 0.01 28 29 30 A A A Frequencies -- 968.8466 980.3967 984.5545 Red. masses -- 1.3749 1.8588 1.6865 Frc consts -- 0.7604 1.0527 0.9632 IR Inten -- 13.2087 6.0788 1.2533 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 0.15 0.00 -0.03 0.00 0.19 2 1 0.00 0.14 0.00 0.00 0.41 0.00 0.08 0.00 -0.22 3 1 0.00 0.00 0.00 0.00 0.67 0.00 -0.44 0.00 0.22 4 6 0.03 0.00 0.02 -0.03 -0.14 -0.01 0.04 0.09 -0.03 5 1 -0.28 -0.02 -0.09 -0.14 -0.19 0.08 -0.10 0.18 -0.46 6 6 -0.10 0.01 -0.03 -0.01 0.02 0.02 -0.02 -0.03 -0.02 7 1 0.58 -0.05 0.19 -0.02 0.20 0.16 0.20 -0.15 -0.03 8 6 -0.03 0.00 -0.02 0.03 -0.14 0.01 0.04 -0.09 -0.03 9 1 0.28 -0.02 0.09 0.14 -0.19 -0.08 -0.10 -0.18 -0.46 10 6 0.10 0.01 0.03 0.01 0.02 -0.02 -0.02 0.03 -0.02 11 1 -0.58 -0.05 -0.19 0.02 0.20 -0.16 0.20 0.15 -0.03 12 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 -0.01 13 6 0.03 -0.02 -0.03 -0.03 0.01 0.04 0.01 0.01 0.01 14 6 -0.03 -0.02 0.03 0.03 0.01 -0.04 0.01 -0.01 0.01 15 6 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 -0.01 16 6 0.03 -0.01 -0.03 -0.03 0.01 0.04 0.00 0.00 0.01 17 6 -0.03 -0.01 0.03 0.03 0.01 -0.04 0.00 0.00 0.01 18 1 0.08 0.02 -0.03 -0.06 -0.04 0.06 -0.04 0.05 -0.05 19 1 -0.08 0.02 0.03 0.06 -0.04 -0.06 -0.04 -0.05 -0.05 20 1 0.05 0.03 -0.05 -0.07 -0.05 0.06 -0.01 0.01 -0.01 21 1 -0.05 0.03 0.05 0.07 -0.05 -0.06 -0.01 -0.01 -0.01 22 8 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 23 8 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1005.1475 1017.9032 1029.6389 Red. masses -- 1.4828 1.2998 1.2827 Frc consts -- 0.8827 0.7935 0.8012 IR Inten -- 14.0653 1.0563 0.9183 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.00 0.09 0.00 0.03 0.00 0.00 -0.01 0.00 2 1 0.17 0.00 -0.31 0.00 -0.12 0.00 0.00 0.03 0.00 3 1 -0.33 0.00 0.11 0.00 0.23 0.00 0.00 -0.04 0.00 4 6 -0.07 0.00 -0.04 -0.02 -0.01 0.01 0.00 0.00 0.00 5 1 0.38 0.02 0.16 0.02 -0.03 0.09 0.00 0.01 -0.02 6 6 0.03 0.02 -0.02 0.02 0.00 0.00 0.00 0.00 0.00 7 1 -0.10 0.10 0.00 -0.09 -0.01 -0.05 0.02 0.00 0.01 8 6 -0.07 0.00 -0.04 0.02 -0.01 -0.01 0.00 0.00 0.00 9 1 0.38 -0.02 0.16 -0.02 -0.03 -0.09 0.00 0.01 0.02 10 6 0.03 -0.02 -0.02 -0.02 0.00 0.00 0.00 0.00 0.00 11 1 -0.10 -0.10 0.00 0.10 -0.01 0.05 -0.02 0.00 -0.01 12 6 -0.01 0.00 0.05 0.02 0.01 -0.01 -0.01 0.00 0.00 13 6 -0.04 -0.02 -0.02 -0.02 -0.01 -0.07 0.00 0.00 0.01 14 6 -0.04 0.02 -0.02 0.02 -0.01 0.07 0.00 0.00 -0.01 15 6 -0.01 0.00 0.05 -0.02 0.01 0.01 0.01 0.00 0.00 16 6 0.01 -0.01 -0.03 0.03 -0.02 -0.06 -0.09 0.01 -0.06 17 6 0.01 0.01 -0.03 -0.03 -0.02 0.06 0.09 0.01 0.06 18 1 0.21 -0.25 0.23 0.58 -0.09 0.23 -0.11 0.02 -0.04 19 1 0.20 0.25 0.23 -0.58 -0.09 -0.23 0.11 0.02 0.04 20 1 0.02 -0.09 0.04 0.18 0.06 0.01 0.49 0.00 0.48 21 1 0.02 0.09 0.04 -0.18 0.06 -0.01 -0.49 0.00 -0.48 22 8 0.00 -0.01 -0.01 0.00 0.02 0.00 0.00 -0.01 0.00 23 8 0.00 0.01 -0.01 0.00 0.02 0.00 0.00 -0.01 0.00 34 35 36 A A A Frequencies -- 1082.3376 1099.0149 1109.1511 Red. masses -- 1.5309 1.1950 1.1895 Frc consts -- 1.0566 0.8504 0.8622 IR Inten -- 22.9891 0.4695 19.1905 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.03 0.00 0.02 0.00 0.01 0.00 -0.03 2 1 0.05 0.00 -0.09 0.00 0.37 0.00 0.01 0.00 -0.01 3 1 -0.10 0.00 0.04 0.00 0.00 0.00 0.05 0.00 -0.04 4 6 -0.05 0.03 0.00 -0.04 0.04 0.05 0.02 -0.01 -0.03 5 1 0.12 0.00 0.23 -0.15 -0.08 0.49 0.12 0.08 -0.34 6 6 0.02 0.01 -0.03 0.02 -0.03 -0.03 -0.03 0.03 0.05 7 1 -0.02 -0.04 -0.09 0.05 -0.31 -0.24 -0.06 0.44 0.35 8 6 -0.05 -0.03 0.00 0.04 0.04 -0.05 0.02 0.01 -0.03 9 1 0.12 0.00 0.24 0.15 -0.08 -0.49 0.12 -0.08 -0.34 10 6 0.02 -0.01 -0.03 -0.02 -0.03 0.03 -0.03 -0.03 0.05 11 1 -0.02 0.04 -0.09 -0.05 -0.31 0.24 -0.06 -0.44 0.35 12 6 0.07 -0.01 -0.06 0.00 0.00 0.00 0.02 0.00 -0.01 13 6 -0.04 0.06 0.03 0.00 0.00 0.00 -0.03 0.01 0.01 14 6 -0.04 -0.06 0.03 0.00 0.00 0.00 -0.03 -0.01 0.01 15 6 0.07 0.01 -0.06 0.00 0.00 0.00 0.02 0.00 -0.01 16 6 -0.04 0.03 0.04 0.00 0.00 0.00 -0.01 0.01 0.01 17 6 -0.04 -0.03 0.04 0.00 0.00 0.00 -0.01 -0.01 0.01 18 1 0.17 0.44 -0.11 -0.06 0.01 -0.03 0.10 0.05 0.03 19 1 0.17 -0.44 -0.11 0.06 0.01 0.03 0.10 -0.05 0.03 20 1 0.11 0.35 -0.10 -0.01 0.00 0.01 0.05 0.15 -0.05 21 1 0.11 -0.35 -0.10 0.01 -0.01 -0.01 0.05 -0.15 -0.05 22 8 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 8 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1129.6922 1145.7103 1164.9994 Red. masses -- 2.3259 1.1514 1.1242 Frc consts -- 1.7489 0.8904 0.8990 IR Inten -- 3.9989 1.6975 13.9281 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 0.05 0.00 -0.04 0.00 -0.01 0.00 0.01 2 1 -0.07 0.00 0.10 0.00 0.78 0.00 -0.02 0.00 0.04 3 1 -0.07 0.00 0.06 0.00 -0.47 0.00 0.00 0.00 0.01 4 6 0.02 0.13 0.06 -0.05 -0.01 -0.05 0.01 0.00 0.01 5 1 -0.27 0.05 0.29 0.17 0.03 -0.09 -0.07 -0.02 0.04 6 6 0.03 0.14 -0.12 0.01 0.00 0.00 0.00 0.01 -0.01 7 1 0.01 0.48 0.11 0.01 0.11 0.08 0.02 -0.05 -0.05 8 6 0.02 -0.13 0.06 0.05 -0.01 0.05 0.01 0.00 0.01 9 1 -0.27 -0.05 0.29 -0.17 0.03 0.09 -0.07 0.02 0.04 10 6 0.03 -0.14 -0.12 -0.01 0.00 0.00 0.00 -0.01 -0.01 11 1 0.01 -0.48 0.11 -0.01 0.11 -0.08 0.02 0.05 -0.05 12 6 -0.01 0.00 0.00 0.00 0.00 0.01 0.01 0.01 -0.01 13 6 0.02 0.00 0.00 -0.02 0.00 -0.02 -0.01 -0.05 0.02 14 6 0.02 0.00 0.00 0.02 0.00 0.02 -0.01 0.05 0.02 15 6 -0.01 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 -0.01 16 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.03 0.00 17 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 18 1 -0.09 -0.04 -0.03 0.13 -0.04 0.07 -0.18 -0.36 0.14 19 1 -0.09 0.04 -0.03 -0.13 -0.04 -0.07 -0.18 0.36 0.14 20 1 -0.04 -0.10 0.04 -0.01 -0.01 0.01 0.18 0.47 -0.21 21 1 -0.04 0.10 0.04 0.01 -0.01 -0.01 0.18 -0.47 -0.21 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 40 41 42 A A A Frequencies -- 1246.1209 1297.9160 1322.9806 Red. masses -- 1.9884 1.6909 1.5899 Frc consts -- 1.8192 1.6782 1.6396 IR Inten -- 0.0076 3.0846 1.5227 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 0.00 0.22 0.00 0.00 -0.06 0.00 2 1 0.00 -0.05 0.00 0.00 -0.37 0.00 0.00 -0.03 0.00 3 1 0.00 0.07 0.00 0.00 -0.82 0.00 0.00 0.04 0.00 4 6 0.01 0.01 0.01 -0.01 -0.06 0.00 0.06 0.08 -0.10 5 1 -0.01 0.01 -0.01 -0.11 -0.11 0.12 -0.18 -0.09 0.44 6 6 0.00 0.00 0.01 0.02 -0.01 -0.06 0.00 -0.07 0.01 7 1 -0.01 -0.02 -0.01 -0.01 0.15 0.05 -0.07 0.37 0.32 8 6 -0.01 0.01 -0.01 0.01 -0.06 0.00 -0.06 0.08 0.10 9 1 0.01 0.01 0.01 0.11 -0.11 -0.12 0.18 -0.09 -0.44 10 6 0.00 0.00 -0.01 -0.02 -0.01 0.06 0.00 -0.07 -0.01 11 1 0.01 -0.02 0.01 0.01 0.15 -0.05 0.07 0.37 -0.32 12 6 -0.12 0.00 0.15 0.00 0.00 0.01 0.00 0.00 0.00 13 6 0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.03 -0.03 0.04 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.12 0.00 -0.15 0.00 0.00 -0.01 0.00 0.00 0.00 16 6 -0.03 0.03 0.03 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.03 0.03 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.29 0.37 -0.17 0.02 0.03 -0.01 0.00 -0.03 0.02 19 1 -0.29 0.37 0.17 -0.02 0.03 0.01 -0.01 -0.02 -0.02 20 1 -0.18 -0.35 0.21 -0.01 -0.02 0.01 0.00 0.00 0.00 21 1 0.18 -0.35 -0.21 0.01 -0.02 -0.01 0.00 0.00 0.00 22 8 -0.02 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.02 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1323.1241 1391.4256 1392.5456 Red. masses -- 2.8087 1.5610 3.2577 Frc consts -- 2.8971 1.7807 3.7221 IR Inten -- 159.1964 0.9479 22.6499 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.08 0.00 -0.10 2 1 0.00 0.00 -0.01 0.00 0.03 0.00 0.02 0.00 0.07 3 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.07 0.00 -0.11 4 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.12 0.03 0.19 5 1 -0.01 0.01 -0.01 0.01 0.00 0.01 0.32 0.25 -0.35 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.11 -0.12 7 1 0.00 0.02 0.01 0.00 0.01 0.01 0.00 0.11 0.03 8 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.12 -0.03 0.19 9 1 -0.01 -0.01 -0.01 -0.01 0.00 -0.01 0.32 -0.25 -0.35 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.11 -0.12 11 1 0.00 -0.01 0.00 0.00 0.01 -0.01 0.00 -0.11 0.03 12 6 -0.17 0.01 0.19 0.01 -0.01 -0.01 -0.01 0.00 0.00 13 6 0.06 0.02 -0.06 -0.07 -0.07 0.07 0.05 0.10 0.00 14 6 0.06 -0.02 -0.06 0.07 -0.07 -0.07 0.05 -0.10 0.00 15 6 -0.17 -0.01 0.19 -0.01 -0.01 0.01 -0.01 0.00 0.00 16 6 0.05 0.01 -0.06 -0.04 -0.05 0.06 0.00 0.01 0.00 17 6 0.05 -0.01 -0.06 0.04 -0.05 -0.06 0.00 -0.01 0.00 18 1 0.21 0.34 -0.20 0.17 0.47 -0.15 -0.24 -0.16 0.05 19 1 0.21 -0.34 -0.20 -0.17 0.47 0.15 -0.24 0.16 0.05 20 1 0.19 0.36 -0.23 0.14 0.40 -0.16 0.00 0.02 -0.01 21 1 0.19 -0.36 -0.23 -0.14 0.40 0.16 0.00 -0.02 -0.01 22 8 0.02 0.01 -0.03 0.00 0.04 0.00 -0.01 0.02 0.00 23 8 0.02 -0.01 -0.03 0.00 0.04 0.00 -0.01 -0.02 0.00 46 47 48 A A A Frequencies -- 1409.7118 1464.4907 1497.1455 Red. masses -- 2.3984 3.1496 1.4974 Frc consts -- 2.8082 3.9800 1.9775 IR Inten -- 0.7329 13.2101 4.7158 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 0.00 0.03 -0.06 0.00 0.05 2 1 0.00 -0.05 0.00 -0.06 0.00 0.14 0.15 0.00 -0.64 3 1 0.00 -0.01 0.00 -0.20 0.00 0.05 0.66 0.00 -0.01 4 6 0.01 0.00 0.01 0.04 0.03 -0.13 -0.01 -0.02 0.00 5 1 -0.02 0.00 -0.01 -0.12 -0.12 0.38 0.03 0.01 -0.09 6 6 0.00 0.00 0.00 -0.01 -0.12 0.04 0.00 0.10 0.02 7 1 0.00 -0.01 -0.01 -0.08 0.15 0.25 0.04 -0.08 -0.12 8 6 -0.01 0.00 -0.01 0.04 -0.03 -0.13 -0.01 0.02 0.00 9 1 0.02 0.00 0.01 -0.12 0.12 0.38 0.03 -0.01 -0.09 10 6 0.00 0.00 0.00 -0.01 0.12 0.04 0.00 -0.10 0.02 11 1 0.00 -0.01 0.01 -0.08 -0.15 0.25 0.04 0.08 -0.12 12 6 -0.09 0.00 0.09 -0.02 0.01 0.01 0.00 0.01 0.00 13 6 0.08 0.06 -0.10 0.05 0.24 -0.01 0.01 0.09 -0.01 14 6 -0.08 0.06 0.10 0.05 -0.24 -0.01 0.01 -0.09 -0.01 15 6 0.09 0.00 -0.09 -0.02 -0.01 0.01 0.00 -0.01 0.00 16 6 -0.10 -0.07 0.11 0.01 0.03 0.00 0.00 0.01 0.00 17 6 0.10 -0.07 -0.11 0.01 -0.03 0.00 0.00 -0.01 0.00 18 1 -0.06 -0.37 0.10 -0.20 -0.19 0.16 -0.08 -0.08 0.07 19 1 0.06 -0.37 -0.10 -0.20 0.19 0.16 -0.08 0.08 0.07 20 1 0.12 0.50 -0.16 0.00 0.02 0.00 0.00 0.00 0.00 21 1 -0.12 0.50 0.16 0.00 -0.02 0.00 0.00 0.00 0.00 22 8 -0.01 0.00 0.01 -0.01 0.04 0.00 0.00 0.02 0.00 23 8 0.01 0.00 -0.01 -0.01 -0.04 0.00 0.00 -0.02 0.00 49 50 51 A A A Frequencies -- 1509.1034 1509.6364 1670.3101 Red. masses -- 3.2084 2.0452 7.8222 Frc consts -- 4.3050 2.7463 12.8579 IR Inten -- 15.2192 0.6873 22.8169 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 0.00 0.06 0.00 -0.05 0.00 0.00 0.00 2 1 0.00 -0.08 0.00 -0.10 0.00 0.52 -0.01 0.00 0.01 3 1 0.00 -0.31 0.00 -0.60 0.00 0.00 0.00 0.00 0.00 4 6 0.06 -0.04 -0.18 0.00 -0.06 0.01 0.00 0.00 0.00 5 1 -0.09 -0.17 0.16 0.06 0.00 -0.19 -0.01 0.00 0.00 6 6 -0.06 0.09 0.22 -0.01 0.17 0.03 0.00 0.00 0.00 7 1 0.03 -0.50 -0.17 0.05 -0.17 -0.22 0.00 0.00 0.00 8 6 -0.06 -0.04 0.18 0.00 0.06 0.01 0.00 0.00 0.00 9 1 0.09 -0.17 -0.16 0.07 0.00 -0.19 -0.01 0.00 0.00 10 6 0.06 0.09 -0.22 -0.01 -0.17 0.03 0.00 0.00 0.00 11 1 -0.03 -0.50 0.17 0.05 0.17 -0.22 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 -0.09 0.00 13 6 -0.01 0.00 0.00 0.01 0.10 -0.01 0.00 -0.03 0.00 14 6 0.01 0.00 0.00 0.01 -0.10 -0.01 0.00 0.03 0.00 15 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 0.09 0.00 16 6 0.00 0.00 0.00 0.00 0.01 0.00 0.03 0.53 -0.05 17 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.03 -0.53 -0.05 18 1 0.04 0.00 0.02 -0.04 -0.06 0.07 0.03 0.02 -0.02 19 1 -0.04 0.00 -0.02 -0.04 0.06 0.07 0.03 -0.02 -0.02 20 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.27 -0.12 0.33 21 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.27 0.12 0.33 22 8 0.00 0.00 0.00 0.00 0.02 0.00 0.01 -0.12 0.02 23 8 0.00 0.00 0.00 0.00 -0.02 0.00 0.01 0.12 0.02 52 53 54 A A A Frequencies -- 1748.6252 1750.6733 3018.9421 Red. masses -- 10.7582 9.9710 1.0716 Frc consts -- 19.3814 18.0052 5.7545 IR Inten -- 397.1931 82.1184 15.9951 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 -0.08 0.00 -0.01 2 1 0.00 0.02 0.00 0.00 0.00 0.02 0.95 0.00 0.26 3 1 0.00 -0.01 0.00 -0.02 0.00 0.00 -0.03 0.00 -0.16 4 6 -0.01 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 5 1 0.04 0.00 0.01 0.03 0.01 0.00 0.00 0.01 0.01 6 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 7 1 0.01 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 8 6 0.01 0.00 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 9 1 -0.03 0.00 -0.01 0.03 -0.01 0.00 0.00 -0.01 0.01 10 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 11 1 -0.01 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 12 6 0.07 0.53 0.04 0.07 0.49 0.04 0.00 0.00 0.00 13 6 -0.01 -0.06 0.01 -0.02 -0.08 0.01 0.00 0.00 0.00 14 6 0.01 -0.06 -0.01 -0.02 0.08 0.01 0.00 0.00 0.00 15 6 -0.07 0.52 -0.04 0.07 -0.49 0.04 0.00 0.00 0.00 16 6 0.00 -0.05 0.00 0.01 0.16 -0.02 0.00 0.00 0.00 17 6 0.00 -0.05 0.00 0.01 -0.16 -0.02 0.00 0.00 0.00 18 1 0.10 0.18 -0.08 0.10 0.18 -0.07 0.00 0.00 0.00 19 1 -0.09 0.18 0.08 0.11 -0.18 -0.08 0.00 0.00 0.00 20 1 0.08 0.18 -0.10 -0.11 -0.19 0.16 0.00 0.00 0.00 21 1 -0.08 0.18 0.10 -0.11 0.19 0.16 0.00 0.00 0.00 22 8 0.04 -0.33 0.03 -0.04 0.30 -0.03 0.00 0.00 0.00 23 8 -0.04 -0.33 -0.03 -0.04 -0.30 -0.03 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3140.6518 3189.1065 3189.9352 Red. masses -- 1.0910 1.0875 1.0869 Frc consts -- 6.3404 6.5168 6.5161 IR Inten -- 14.1112 3.7860 2.1412 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.14 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.06 0.00 0.98 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 0.01 -0.03 -0.01 0.00 -0.03 -0.01 0.00 0.01 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.01 0.03 -0.01 0.00 -0.03 0.01 0.00 0.01 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.02 -0.03 -0.05 0.00 0.01 0.01 14 6 0.00 0.00 0.00 -0.02 -0.03 0.05 0.00 0.01 -0.01 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.01 -0.01 -0.01 0.03 -0.03 -0.04 17 6 0.00 0.00 0.00 -0.01 -0.01 0.01 -0.03 -0.03 0.04 18 1 0.01 -0.02 -0.03 -0.24 0.34 0.55 0.05 -0.07 -0.11 19 1 0.01 0.02 -0.03 0.24 0.34 -0.55 -0.05 -0.07 0.11 20 1 0.00 0.00 0.00 -0.08 0.07 0.08 -0.40 0.37 0.43 21 1 0.00 0.00 0.00 0.08 0.07 -0.08 0.40 0.37 -0.43 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 -- 3202.8936 3208.8214 3220.9460 Red. masses -- 1.0927 1.0979 1.0866 Frc consts -- 6.6045 6.6604 6.6419 IR Inten -- 7.0874 8.2194 0.0186 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 0.00 0.05 0.00 0.00 0.01 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.01 5 1 0.01 -0.04 -0.01 0.00 -0.01 0.00 -0.06 0.39 0.10 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.03 -0.04 7 1 0.00 0.01 -0.01 0.00 0.00 0.00 -0.17 -0.33 0.44 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.01 9 1 0.01 0.04 -0.01 0.00 0.01 0.00 0.06 0.39 -0.10 10 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.03 0.04 11 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.17 -0.33 -0.44 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.02 -0.03 -0.05 0.01 -0.01 -0.01 0.00 0.00 0.00 14 6 0.02 0.03 -0.05 0.01 0.01 -0.01 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.01 -0.01 -0.01 -0.03 0.04 0.04 0.00 0.00 0.00 17 6 0.01 0.01 -0.01 -0.03 -0.04 0.04 0.00 0.00 0.00 18 1 -0.23 0.34 0.54 -0.06 0.08 0.13 -0.01 0.01 0.02 19 1 -0.23 -0.34 0.54 -0.06 -0.08 0.13 0.01 0.01 -0.02 20 1 -0.09 0.09 0.10 0.39 -0.36 -0.43 0.00 0.00 0.00 21 1 -0.09 -0.09 0.10 0.39 0.36 -0.43 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 -- 3228.7869 3237.0344 3247.0002 Red. masses -- 1.0915 1.0954 1.1038 Frc consts -- 6.7040 6.7627 6.8564 IR Inten -- 3.7586 6.6449 3.2286 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 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 3 1 0.00 0.00 0.05 0.00 0.00 0.00 0.00 0.00 -0.03 4 6 0.01 -0.05 -0.01 0.01 -0.05 -0.01 0.00 0.03 0.01 5 1 -0.09 0.58 0.14 -0.09 0.55 0.14 0.05 -0.34 -0.09 6 6 0.01 0.02 -0.02 -0.01 -0.02 0.03 0.02 0.03 -0.04 7 1 -0.11 -0.21 0.27 0.12 0.23 -0.31 -0.18 -0.35 0.46 8 6 0.01 0.05 -0.01 -0.01 -0.05 0.01 0.00 -0.03 0.01 9 1 -0.09 -0.58 0.14 0.08 0.55 -0.14 0.05 0.34 -0.09 10 6 0.01 -0.02 -0.02 0.01 -0.02 -0.03 0.02 -0.03 -0.04 11 1 -0.11 0.21 0.27 -0.12 0.23 0.31 -0.18 0.35 0.46 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 0.02 0.03 -0.01 0.01 0.02 0.00 -0.01 -0.01 19 1 -0.01 -0.02 0.03 0.01 0.01 -0.02 0.00 0.01 -0.01 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 174.06808 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1727.269431824.721212709.93843 X 0.99941 0.00012 -0.03447 Y -0.00012 1.00000 -0.00001 Z 0.03447 0.00001 0.99941 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05014 0.04747 0.03196 Rotational constants (GHZ): 1.04485 0.98905 0.66597 1 imaginary frequencies ignored. Zero-point vibrational energy 475619.2 (Joules/Mol) 113.67572 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 120.19 145.44 182.64 191.06 266.78 (Kelvin) 392.85 409.37 580.04 627.45 655.69 680.25 687.52 819.79 842.85 906.46 1096.09 1116.69 1118.50 1140.44 1162.90 1163.36 1222.07 1231.15 1273.34 1319.79 1339.77 1393.95 1410.57 1416.55 1446.18 1464.53 1481.42 1557.24 1581.24 1595.82 1625.37 1648.42 1676.17 1792.89 1867.41 1903.47 1903.68 2001.95 2003.56 2028.26 2107.07 2154.06 2171.26 2172.03 2403.20 2515.88 2518.83 4343.58 4518.69 4588.41 4589.60 4608.24 4616.77 4634.22 4645.50 4657.36 4671.70 Zero-point correction= 0.181154 (Hartree/Particle) Thermal correction to Energy= 0.191373 Thermal correction to Enthalpy= 0.192317 Thermal correction to Gibbs Free Energy= 0.145293 Sum of electronic and zero-point Energies= -575.347994 Sum of electronic and thermal Energies= -575.337774 Sum of electronic and thermal Enthalpies= -575.336830 Sum of electronic and thermal Free Energies= -575.383855 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 120.088 40.753 98.971 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.370 Rotational 0.889 2.981 30.525 Vibrational 118.311 34.792 27.076 Vibration 1 0.600 1.961 3.806 Vibration 2 0.604 1.948 3.433 Vibration 3 0.611 1.926 2.992 Vibration 4 0.613 1.921 2.905 Vibration 5 0.631 1.860 2.273 Vibration 6 0.676 1.723 1.577 Vibration 7 0.683 1.702 1.506 Vibration 8 0.769 1.463 0.951 Vibration 9 0.797 1.392 0.839 Vibration 10 0.814 1.348 0.779 Vibration 11 0.830 1.310 0.730 Vibration 12 0.834 1.299 0.716 Vibration 13 0.926 1.097 0.505 Vibration 14 0.943 1.062 0.475 Q Log10(Q) Ln(Q) Total Bot 0.147923D-66 -66.829965 -153.881680 Total V=0 0.312476D+17 16.494816 37.980718 Vib (Bot) 0.156638D-80 -80.805103 -186.060625 Vib (Bot) 1 0.246384D+01 0.391612 0.901720 Vib (Bot) 2 0.202985D+01 0.307465 0.707964 Vib (Bot) 3 0.160722D+01 0.206075 0.474506 Vib (Bot) 4 0.153412D+01 0.185859 0.427956 Vib (Bot) 5 0.108115D+01 0.033886 0.078025 Vib (Bot) 6 0.706693D+00 -0.150769 -0.347159 Vib (Bot) 7 0.674108D+00 -0.171270 -0.394365 Vib (Bot) 8 0.441088D+00 -0.355475 -0.818512 Vib (Bot) 9 0.397630D+00 -0.400521 -0.922233 Vib (Bot) 10 0.374541D+00 -0.426501 -0.982054 Vib (Bot) 11 0.355919D+00 -0.448649 -1.033052 Vib (Bot) 12 0.350641D+00 -0.455138 -1.047994 Vib (Bot) 13 0.270172D+00 -0.568360 -1.308697 Vib (Bot) 14 0.258608D+00 -0.587359 -1.352443 Vib (V=0) 0.330886D+03 2.519678 5.801773 Vib (V=0) 1 0.301406D+01 0.479152 1.103288 Vib (V=0) 2 0.259053D+01 0.413388 0.951862 Vib (V=0) 3 0.218320D+01 0.339093 0.780791 Vib (V=0) 4 0.211354D+01 0.325011 0.748365 Vib (V=0) 5 0.169117D+01 0.228187 0.525420 Vib (V=0) 6 0.136569D+01 0.135351 0.311658 Vib (V=0) 7 0.133930D+01 0.126877 0.292146 Vib (V=0) 8 0.116675D+01 0.066979 0.154224 Vib (V=0) 9 0.113883D+01 0.056461 0.130006 Vib (V=0) 10 0.112472D+01 0.051046 0.117538 Vib (V=0) 11 0.111374D+01 0.046784 0.107725 Vib (V=0) 12 0.111070D+01 0.045595 0.104986 Vib (V=0) 13 0.106832D+01 0.028703 0.066092 Vib (V=0) 14 0.106292D+01 0.026500 0.061019 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.902680D+08 7.955534 18.318294 Rotational 0.104618D+07 6.019604 13.860651 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000286 -0.000000014 -0.000000376 2 1 0.000000116 -0.000000519 0.000000358 3 1 0.000000842 0.000000322 -0.000000446 4 6 0.000006995 0.000000667 -0.000007109 5 1 0.000000672 -0.000000471 0.000000193 6 6 -0.000003199 -0.000028623 0.000002329 7 1 0.000000412 -0.000000369 0.000001562 8 6 0.000004085 -0.000000100 -0.000004119 9 1 0.000001010 0.000000357 -0.000001766 10 6 -0.000001345 0.000029379 0.000000950 11 1 0.000000377 0.000000619 0.000001836 12 6 -0.000000943 0.000000603 -0.000001572 13 6 -0.000002640 0.000003254 0.000008784 14 6 -0.000001037 -0.000004260 0.000004074 15 6 -0.000000565 -0.000001309 0.000000659 16 6 -0.000000630 0.000000258 0.000000117 17 6 -0.000001580 -0.000000737 -0.000000576 18 1 0.000000809 0.000000446 -0.000003373 19 1 0.000000083 -0.000000067 -0.000002769 20 1 -0.000001461 0.000000107 0.000001561 21 1 -0.000001720 0.000000036 0.000001535 22 8 -0.000000131 0.000001113 -0.000000428 23 8 0.000000136 -0.000000691 -0.000001425 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029379 RMS 0.000005413 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000025085 RMS 0.000002343 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 --- -0.02348 0.00351 0.00501 0.00605 0.00847 Eigenvalues --- 0.01245 0.01268 0.01437 0.01553 0.01665 Eigenvalues --- 0.01986 0.02146 0.02218 0.02538 0.02601 Eigenvalues --- 0.03066 0.03430 0.03573 0.03624 0.03884 Eigenvalues --- 0.04251 0.04284 0.04944 0.05151 0.05420 Eigenvalues --- 0.06068 0.07194 0.07529 0.07940 0.08931 Eigenvalues --- 0.10263 0.10330 0.10979 0.11918 0.13572 Eigenvalues --- 0.15564 0.15940 0.17624 0.20708 0.21718 Eigenvalues --- 0.22922 0.25021 0.25724 0.28519 0.30681 Eigenvalues --- 0.31427 0.31665 0.32534 0.33879 0.34929 Eigenvalues --- 0.36000 0.36056 0.36200 0.36214 0.36761 Eigenvalues --- 0.36765 0.36817 0.37099 0.39336 0.43237 Eigenvalues --- 0.55729 0.81313 0.81378 Eigenvectors required to have negative eigenvalues: R12 R7 D68 D70 D8 1 0.57026 0.57019 -0.14773 0.14772 0.14537 D17 D77 D58 R17 D11 1 -0.14537 0.11656 -0.11654 -0.10919 -0.10848 Angle between quadratic step and forces= 77.40 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00003985 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08361 0.00000 0.00000 0.00000 0.00000 2.08362 R2 2.06239 0.00000 0.00000 0.00000 0.00000 2.06239 R3 2.85756 0.00000 0.00000 0.00000 0.00000 2.85756 R4 2.85757 0.00000 0.00000 -0.00001 -0.00001 2.85756 R5 2.04975 0.00000 0.00000 0.00000 0.00000 2.04975 R6 2.65626 0.00000 0.00000 -0.00001 -0.00001 2.65625 R7 4.16630 0.00000 0.00000 -0.00002 -0.00002 4.16628 R8 2.04928 0.00000 0.00000 0.00000 0.00000 2.04928 R9 2.64413 0.00003 0.00000 0.00009 0.00009 2.64422 R10 2.04975 0.00000 0.00000 0.00000 0.00000 2.04975 R11 2.65628 0.00000 0.00000 -0.00003 -0.00003 2.65625 R12 4.16606 0.00000 0.00000 0.00023 0.00023 4.16628 R13 2.04928 0.00000 0.00000 0.00000 0.00000 2.04928 R14 2.79739 0.00000 0.00000 0.00001 0.00001 2.79741 R15 2.81285 0.00000 0.00000 0.00000 0.00000 2.81285 R16 2.31923 0.00000 0.00000 0.00000 0.00000 2.31923 R17 2.66467 0.00000 0.00000 -0.00004 -0.00004 2.66464 R18 2.05259 0.00000 0.00000 0.00000 0.00000 2.05259 R19 2.79742 0.00000 0.00000 -0.00001 -0.00001 2.79740 R20 2.05259 0.00000 0.00000 0.00000 0.00000 2.05259 R21 2.81285 0.00000 0.00000 0.00000 0.00000 2.81285 R22 2.31922 0.00000 0.00000 0.00000 0.00000 2.31923 R23 2.54159 0.00000 0.00000 0.00000 0.00000 2.54159 R24 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R25 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 A1 1.88270 0.00000 0.00000 0.00000 0.00000 1.88270 A2 1.89063 0.00000 0.00000 -0.00003 -0.00003 1.89060 A3 1.89061 0.00000 0.00000 -0.00001 -0.00001 1.89060 A4 2.02698 0.00000 0.00000 0.00001 0.00001 2.02699 A5 2.02699 0.00000 0.00000 0.00000 0.00000 2.02699 A6 1.73715 0.00000 0.00000 0.00001 0.00001 1.73716 A7 2.15974 0.00000 0.00000 -0.00001 -0.00001 2.15973 A8 1.85842 0.00000 0.00000 0.00000 0.00000 1.85842 A9 1.55570 0.00000 0.00000 0.00002 0.00002 1.55572 A10 2.16625 0.00000 0.00000 -0.00001 -0.00001 2.16624 A11 1.77789 0.00000 0.00000 0.00000 0.00000 1.77789 A12 1.77557 0.00000 0.00000 0.00003 0.00003 1.77560 A13 2.18468 0.00000 0.00000 0.00001 0.00001 2.18470 A14 1.90027 0.00000 0.00000 -0.00001 -0.00001 1.90026 A15 2.19029 0.00000 0.00000 0.00000 0.00000 2.19029 A16 2.15972 0.00000 0.00000 0.00002 0.00002 2.15973 A17 1.85841 0.00000 0.00000 0.00001 0.00001 1.85842 A18 1.55577 0.00000 0.00000 -0.00005 -0.00005 1.55572 A19 2.16622 0.00000 0.00000 0.00002 0.00002 2.16624 A20 1.77793 0.00000 0.00000 -0.00004 -0.00004 1.77789 A21 1.77561 0.00000 0.00000 -0.00001 -0.00001 1.77560 A22 1.90027 0.00000 0.00000 -0.00001 -0.00001 1.90026 A23 2.19029 0.00000 0.00000 0.00000 0.00000 2.19029 A24 2.18468 0.00000 0.00000 0.00001 0.00001 2.18470 A25 2.03344 0.00000 0.00000 0.00000 0.00000 2.03344 A26 2.14288 0.00000 0.00000 -0.00001 -0.00001 2.14287 A27 2.10684 0.00000 0.00000 0.00001 0.00001 2.10684 A28 1.73593 0.00000 0.00000 0.00003 0.00003 1.73596 A29 1.77603 0.00000 0.00000 0.00003 0.00003 1.77606 A30 1.59924 0.00000 0.00000 0.00003 0.00003 1.59927 A31 2.10668 0.00000 0.00000 -0.00001 -0.00001 2.10666 A32 1.99036 0.00000 0.00000 -0.00001 -0.00001 1.99034 A33 2.09245 0.00000 0.00000 -0.00001 -0.00001 2.09244 A34 1.77608 0.00000 0.00000 -0.00002 -0.00002 1.77606 A35 1.73600 0.00000 0.00000 -0.00004 -0.00004 1.73596 A36 1.59928 0.00000 0.00000 -0.00002 -0.00002 1.59927 A37 2.10665 0.00000 0.00000 0.00001 0.00001 2.10666 A38 2.09242 0.00000 0.00000 0.00002 0.00002 2.09244 A39 1.99034 0.00000 0.00000 0.00001 0.00001 1.99034 A40 2.03344 0.00000 0.00000 0.00000 0.00000 2.03344 A41 2.14287 0.00000 0.00000 0.00000 0.00000 2.14287 A42 2.10684 0.00000 0.00000 0.00000 0.00000 2.10684 A43 2.12899 0.00000 0.00000 0.00000 0.00000 2.12899 A44 2.01868 0.00000 0.00000 0.00000 0.00000 2.01868 A45 2.13417 0.00000 0.00000 0.00000 0.00000 2.13417 A46 2.12900 0.00000 0.00000 -0.00001 -0.00001 2.12899 A47 2.01867 0.00000 0.00000 0.00001 0.00001 2.01868 A48 2.13417 0.00000 0.00000 0.00000 0.00000 2.13417 D1 -1.23150 0.00000 0.00000 0.00003 0.00003 -1.23147 D2 1.46145 0.00000 0.00000 -0.00001 -0.00001 1.46144 D3 -3.04180 0.00000 0.00000 0.00003 0.00003 -3.04178 D4 0.88921 0.00000 0.00000 0.00002 0.00002 0.88923 D5 -2.70102 0.00000 0.00000 -0.00002 -0.00002 -2.70105 D6 -0.92109 0.00000 0.00000 0.00001 0.00001 -0.92108 D7 3.07870 0.00000 0.00000 0.00004 0.00004 3.07875 D8 -0.51153 0.00000 0.00000 0.00000 0.00000 -0.51153 D9 1.26840 0.00000 0.00000 0.00004 0.00004 1.26844 D10 1.23135 0.00000 0.00000 0.00012 0.00012 1.23147 D11 -1.46146 0.00000 0.00000 0.00001 0.00001 -1.46144 D12 3.04174 0.00000 0.00000 0.00004 0.00004 3.04178 D13 -0.88935 0.00000 0.00000 0.00012 0.00012 -0.88923 D14 2.70103 0.00000 0.00000 0.00002 0.00002 2.70105 D15 0.92104 0.00000 0.00000 0.00004 0.00004 0.92108 D16 -3.07884 0.00000 0.00000 0.00009 0.00009 -3.07874 D17 0.51154 0.00000 0.00000 -0.00001 -0.00001 0.51153 D18 -1.26845 0.00000 0.00000 0.00001 0.00001 -1.26844 D19 -2.93014 0.00000 0.00000 0.00002 0.00002 -2.93013 D20 0.34070 0.00000 0.00000 0.00001 0.00001 0.34071 D21 -0.23931 0.00000 0.00000 -0.00003 -0.00003 -0.23933 D22 3.03153 0.00000 0.00000 -0.00003 -0.00003 3.03150 D23 1.73687 0.00000 0.00000 -0.00001 -0.00001 1.73686 D24 -1.27548 0.00000 0.00000 -0.00002 -0.00002 -1.27550 D25 -2.85067 0.00000 0.00000 0.00001 0.00001 -2.85066 D26 -0.68135 0.00000 0.00000 0.00001 0.00001 -0.68133 D27 1.43060 0.00000 0.00000 0.00001 0.00001 1.43061 D28 1.26188 0.00000 0.00000 0.00001 0.00001 1.26190 D29 -2.85198 0.00000 0.00000 0.00002 0.00002 -2.85196 D30 -0.74003 0.00000 0.00000 0.00002 0.00002 -0.74001 D31 -0.98917 0.00000 0.00000 0.00001 0.00001 -0.98916 D32 1.18015 0.00000 0.00000 0.00002 0.00002 1.18017 D33 -2.99108 0.00000 0.00000 0.00002 0.00002 -2.99107 D34 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D35 3.01183 0.00000 0.00000 0.00001 0.00001 3.01184 D36 -3.01180 0.00000 0.00000 -0.00003 -0.00003 -3.01184 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 -0.34073 0.00000 0.00000 0.00003 0.00003 -0.34071 D39 2.93013 0.00000 0.00000 0.00000 0.00000 2.93013 D40 -3.03143 0.00000 0.00000 -0.00008 -0.00008 -3.03150 D41 0.23944 0.00000 0.00000 -0.00011 -0.00011 0.23933 D42 1.27552 0.00000 0.00000 -0.00002 -0.00002 1.27549 D43 -1.73681 0.00000 0.00000 -0.00005 -0.00005 -1.73686 D44 0.68133 0.00000 0.00000 0.00000 0.00000 0.68134 D45 2.85067 0.00000 0.00000 0.00000 0.00000 2.85067 D46 -1.43060 0.00000 0.00000 -0.00001 -0.00001 -1.43061 D47 2.85196 0.00000 0.00000 0.00000 0.00000 2.85196 D48 -1.26189 0.00000 0.00000 0.00000 0.00000 -1.26189 D49 0.74002 0.00000 0.00000 -0.00001 -0.00001 0.74001 D50 -1.18017 0.00000 0.00000 0.00000 0.00000 -1.18017 D51 0.98917 0.00000 0.00000 -0.00001 -0.00001 0.98916 D52 2.99108 0.00000 0.00000 -0.00001 -0.00001 2.99107 D53 1.74097 0.00000 0.00000 -0.00008 -0.00008 1.74089 D54 -0.17595 0.00000 0.00000 -0.00013 -0.00013 -0.17608 D55 -2.86531 0.00000 0.00000 -0.00004 -0.00004 -2.86535 D56 -1.40794 0.00000 0.00000 -0.00009 -0.00009 -1.40804 D57 2.95831 0.00000 0.00000 -0.00014 -0.00014 2.95818 D58 0.26896 0.00000 0.00000 -0.00005 -0.00005 0.26890 D59 0.17844 0.00000 0.00000 0.00007 0.00007 0.17852 D60 -3.01769 0.00000 0.00000 0.00007 0.00007 -3.01762 D61 -2.95599 0.00000 0.00000 0.00009 0.00009 -2.95590 D62 0.13107 0.00000 0.00000 0.00009 0.00009 0.13115 D63 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 D64 -1.89547 0.00000 0.00000 0.00005 0.00005 -1.89542 D65 1.72463 0.00000 0.00000 -0.00003 -0.00003 1.72460 D66 1.89538 0.00000 0.00000 0.00004 0.00004 1.89541 D67 -0.00010 0.00000 0.00000 0.00010 0.00010 0.00000 D68 -2.66319 0.00000 0.00000 0.00001 0.00001 -2.66317 D69 -1.72455 0.00000 0.00000 -0.00005 -0.00005 -1.72460 D70 2.66316 0.00000 0.00000 0.00001 0.00001 2.66317 D71 0.00007 0.00000 0.00000 -0.00008 -0.00008 0.00000 D72 -1.74092 0.00000 0.00000 0.00003 0.00003 -1.74089 D73 1.40799 0.00000 0.00000 0.00005 0.00005 1.40804 D74 0.17610 0.00000 0.00000 -0.00002 -0.00002 0.17608 D75 -2.95817 0.00000 0.00000 0.00000 0.00000 -2.95818 D76 2.86529 0.00000 0.00000 0.00007 0.00007 2.86535 D77 -0.26898 0.00000 0.00000 0.00008 0.00008 -0.26890 D78 -0.17848 0.00000 0.00000 -0.00003 -0.00003 -0.17851 D79 3.01765 0.00000 0.00000 -0.00003 -0.00003 3.01762 D80 2.95595 0.00000 0.00000 -0.00005 -0.00005 2.95590 D81 -0.13110 0.00000 0.00000 -0.00005 -0.00005 -0.13115 D82 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D83 -3.08345 0.00000 0.00000 0.00000 0.00000 -3.08344 D84 3.08344 0.00000 0.00000 0.00000 0.00000 3.08344 D85 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000236 0.001800 YES RMS Displacement 0.000040 0.001200 YES Predicted change in Energy=-1.687153D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1026 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0914 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5122 -DE/DX = 0.0 ! ! R4 R(1,8) 1.5122 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0847 -DE/DX = 0.0 ! ! R6 R(4,6) 1.4056 -DE/DX = 0.0 ! ! R7 R(4,13) 2.2047 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0844 -DE/DX = 0.0 ! ! R9 R(6,10) 1.3992 -DE/DX = 0.0 ! ! R10 R(8,9) 1.0847 -DE/DX = 0.0 ! ! R11 R(8,10) 1.4056 -DE/DX = 0.0 ! ! R12 R(8,14) 2.2046 -DE/DX = 0.0 ! ! R13 R(10,11) 1.0844 -DE/DX = 0.0 ! ! R14 R(12,13) 1.4803 -DE/DX = 0.0 ! ! R15 R(12,17) 1.4885 -DE/DX = 0.0 ! ! R16 R(12,23) 1.2273 -DE/DX = 0.0 ! ! R17 R(13,14) 1.4101 -DE/DX = 0.0 ! ! R18 R(13,18) 1.0862 -DE/DX = 0.0 ! ! R19 R(14,15) 1.4803 -DE/DX = 0.0 ! ! R20 R(14,19) 1.0862 -DE/DX = 0.0 ! ! R21 R(15,16) 1.4885 -DE/DX = 0.0 ! ! R22 R(15,22) 1.2273 -DE/DX = 0.0 ! ! R23 R(16,17) 1.345 -DE/DX = 0.0 ! ! R24 R(16,20) 1.0873 -DE/DX = 0.0 ! ! R25 R(17,21) 1.0873 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.8708 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.3251 -DE/DX = 0.0 ! ! A3 A(2,1,8) 108.3241 -DE/DX = 0.0 ! ! A4 A(3,1,4) 116.1375 -DE/DX = 0.0 ! ! A5 A(3,1,8) 116.1378 -DE/DX = 0.0 ! ! A6 A(4,1,8) 99.5312 -DE/DX = 0.0 ! ! A7 A(1,4,5) 123.744 -DE/DX = 0.0 ! ! A8 A(1,4,6) 106.4796 -DE/DX = 0.0 ! ! A9 A(1,4,13) 89.1353 -DE/DX = 0.0 ! ! A10 A(5,4,6) 124.1168 -DE/DX = 0.0 ! ! A11 A(5,4,13) 101.8657 -DE/DX = 0.0 ! ! A12 A(6,4,13) 101.7325 -DE/DX = 0.0 ! ! A13 A(4,6,7) 125.1731 -DE/DX = 0.0 ! ! A14 A(4,6,10) 108.8774 -DE/DX = 0.0 ! ! A15 A(7,6,10) 125.4942 -DE/DX = 0.0 ! ! A16 A(1,8,9) 123.7426 -DE/DX = 0.0 ! ! A17 A(1,8,10) 106.4788 -DE/DX = 0.0 ! ! A18 A(1,8,14) 89.1389 -DE/DX = 0.0 ! ! A19 A(9,8,10) 124.1154 -DE/DX = 0.0 ! ! A20 A(9,8,14) 101.8679 -DE/DX = 0.0 ! ! A21 A(10,8,14) 101.7348 -DE/DX = 0.0 ! ! A22 A(6,10,8) 108.8773 -DE/DX = 0.0 ! ! A23 A(6,10,11) 125.4941 -DE/DX = 0.0 ! ! A24 A(8,10,11) 125.1731 -DE/DX = 0.0 ! ! A25 A(13,12,17) 116.5076 -DE/DX = 0.0 ! ! A26 A(13,12,23) 122.7781 -DE/DX = 0.0 ! ! A27 A(17,12,23) 120.7129 -DE/DX = 0.0 ! ! A28 A(4,13,12) 99.4617 -DE/DX = 0.0 ! ! A29 A(4,13,14) 101.7591 -DE/DX = 0.0 ! ! A30 A(4,13,18) 91.6298 -DE/DX = 0.0 ! ! A31 A(12,13,14) 120.7037 -DE/DX = 0.0 ! ! A32 A(12,13,18) 114.0389 -DE/DX = 0.0 ! ! A33 A(14,13,18) 119.8883 -DE/DX = 0.0 ! ! A34 A(8,14,13) 101.7617 -DE/DX = 0.0 ! ! A35 A(8,14,15) 99.4655 -DE/DX = 0.0 ! ! A36 A(8,14,19) 91.6322 -DE/DX = 0.0 ! ! A37 A(13,14,15) 120.7022 -DE/DX = 0.0 ! ! A38 A(13,14,19) 119.8868 -DE/DX = 0.0 ! ! A39 A(15,14,19) 114.0379 -DE/DX = 0.0 ! ! A40 A(14,15,16) 116.5078 -DE/DX = 0.0 ! ! A41 A(14,15,22) 122.7776 -DE/DX = 0.0 ! ! A42 A(16,15,22) 120.7133 -DE/DX = 0.0 ! ! A43 A(15,16,17) 121.9824 -DE/DX = 0.0 ! ! A44 A(15,16,20) 115.6617 -DE/DX = 0.0 ! ! A45 A(17,16,20) 122.2788 -DE/DX = 0.0 ! ! A46 A(12,17,16) 121.9829 -DE/DX = 0.0 ! ! A47 A(12,17,21) 115.6613 -DE/DX = 0.0 ! ! A48 A(16,17,21) 122.2787 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -70.5596 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 83.7352 -DE/DX = 0.0 ! ! D3 D(2,1,4,13) -174.2823 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) 50.9481 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) -154.7572 -DE/DX = 0.0 ! ! D6 D(3,1,4,13) -52.7746 -DE/DX = 0.0 ! ! D7 D(8,1,4,5) 176.3967 -DE/DX = 0.0 ! ! D8 D(8,1,4,6) -29.3086 -DE/DX = 0.0 ! ! D9 D(8,1,4,13) 72.674 -DE/DX = 0.0 ! ! D10 D(2,1,8,9) 70.5511 -DE/DX = 0.0 ! ! D11 D(2,1,8,10) -83.7353 -DE/DX = 0.0 ! ! D12 D(2,1,8,14) 174.2788 -DE/DX = 0.0 ! ! D13 D(3,1,8,9) -50.956 -DE/DX = 0.0 ! ! D14 D(3,1,8,10) 154.7576 -DE/DX = 0.0 ! ! D15 D(3,1,8,14) 52.7717 -DE/DX = 0.0 ! ! D16 D(4,1,8,9) -176.4044 -DE/DX = 0.0 ! ! D17 D(4,1,8,10) 29.3092 -DE/DX = 0.0 ! ! D18 D(4,1,8,14) -72.6767 -DE/DX = 0.0 ! ! D19 D(1,4,6,7) -167.8849 -DE/DX = 0.0 ! ! D20 D(1,4,6,10) 19.5204 -DE/DX = 0.0 ! ! D21 D(5,4,6,7) -13.7112 -DE/DX = 0.0 ! ! D22 D(5,4,6,10) 173.6941 -DE/DX = 0.0 ! ! D23 D(13,4,6,7) 99.515 -DE/DX = 0.0 ! ! D24 D(13,4,6,10) -73.0797 -DE/DX = 0.0 ! ! D25 D(1,4,13,12) -163.3315 -DE/DX = 0.0 ! ! D26 D(1,4,13,14) -39.0382 -DE/DX = 0.0 ! ! D27 D(1,4,13,18) 81.9674 -DE/DX = 0.0 ! ! D28 D(5,4,13,12) 72.3006 -DE/DX = 0.0 ! ! D29 D(5,4,13,14) -163.4062 -DE/DX = 0.0 ! ! D30 D(5,4,13,18) -42.4006 -DE/DX = 0.0 ! ! D31 D(6,4,13,12) -56.6754 -DE/DX = 0.0 ! ! D32 D(6,4,13,14) 67.6179 -DE/DX = 0.0 ! ! D33 D(6,4,13,18) -171.3765 -DE/DX = 0.0 ! ! D34 D(4,6,10,8) 0.0015 -DE/DX = 0.0 ! ! D35 D(4,6,10,11) 172.5652 -DE/DX = 0.0 ! ! D36 D(7,6,10,8) -172.5636 -DE/DX = 0.0 ! ! D37 D(7,6,10,11) 0.0002 -DE/DX = 0.0 ! ! D38 D(1,8,10,6) -19.5226 -DE/DX = 0.0 ! ! D39 D(1,8,10,11) 167.884 -DE/DX = 0.0 ! ! D40 D(9,8,10,6) -173.6879 -DE/DX = 0.0 ! ! D41 D(9,8,10,11) 13.7187 -DE/DX = 0.0 ! ! D42 D(14,8,10,6) 73.0818 -DE/DX = 0.0 ! ! D43 D(14,8,10,11) -99.5116 -DE/DX = 0.0 ! ! D44 D(1,8,14,13) 39.0375 -DE/DX = 0.0 ! ! D45 D(1,8,14,15) 163.3315 -DE/DX = 0.0 ! ! D46 D(1,8,14,19) -81.9676 -DE/DX = 0.0 ! ! D47 D(9,8,14,13) 163.4051 -DE/DX = 0.0 ! ! D48 D(9,8,14,15) -72.3009 -DE/DX = 0.0 ! ! D49 D(9,8,14,19) 42.4 -DE/DX = 0.0 ! ! D50 D(10,8,14,13) -67.6186 -DE/DX = 0.0 ! ! D51 D(10,8,14,15) 56.6754 -DE/DX = 0.0 ! ! D52 D(10,8,14,19) 171.3763 -DE/DX = 0.0 ! ! D53 D(17,12,13,4) 99.7505 -DE/DX = 0.0 ! ! D54 D(17,12,13,14) -10.0814 -DE/DX = 0.0 ! ! D55 D(17,12,13,18) -164.1701 -DE/DX = 0.0 ! ! D56 D(23,12,13,4) -80.6692 -DE/DX = 0.0 ! ! D57 D(23,12,13,14) 169.499 -DE/DX = 0.0 ! ! D58 D(23,12,13,18) 15.4102 -DE/DX = 0.0 ! ! D59 D(13,12,17,16) 10.2239 -DE/DX = 0.0 ! ! D60 D(13,12,17,21) -172.9009 -DE/DX = 0.0 ! ! D61 D(23,12,17,16) -169.3657 -DE/DX = 0.0 ! ! D62 D(23,12,17,21) 7.5095 -DE/DX = 0.0 ! ! D63 D(4,13,14,8) 0.0002 -DE/DX = 0.0 ! ! D64 D(4,13,14,15) -108.6025 -DE/DX = 0.0 ! ! D65 D(4,13,14,19) 98.8139 -DE/DX = 0.0 ! ! D66 D(12,13,14,8) 108.597 -DE/DX = 0.0 ! ! D67 D(12,13,14,15) -0.0057 -DE/DX = 0.0 ! ! D68 D(12,13,14,19) -152.5893 -DE/DX = 0.0 ! ! D69 D(18,13,14,8) -98.8094 -DE/DX = 0.0 ! ! D70 D(18,13,14,15) 152.5879 -DE/DX = 0.0 ! ! D71 D(18,13,14,19) 0.0043 -DE/DX = 0.0 ! ! D72 D(8,14,15,16) -99.7474 -DE/DX = 0.0 ! ! D73 D(8,14,15,22) 80.6721 -DE/DX = 0.0 ! ! D74 D(13,14,15,16) 10.0896 -DE/DX = 0.0 ! ! D75 D(13,14,15,22) -169.4909 -DE/DX = 0.0 ! ! D76 D(19,14,15,16) 164.1689 -DE/DX = 0.0 ! ! D77 D(19,14,15,22) -15.4116 -DE/DX = 0.0 ! ! D78 D(14,15,16,17) -10.2263 -DE/DX = 0.0 ! ! D79 D(14,15,16,20) 172.8985 -DE/DX = 0.0 ! ! D80 D(22,15,16,17) 169.3635 -DE/DX = 0.0 ! ! D81 D(22,15,16,20) -7.5117 -DE/DX = 0.0 ! ! D82 D(15,16,17,12) -0.0002 -DE/DX = 0.0 ! ! D83 D(15,16,17,21) -176.6685 -DE/DX = 0.0 ! ! D84 D(20,16,17,12) 176.6682 -DE/DX = 0.0 ! ! 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54,0.00000013,-0.00000111,0.00000043,-0.00000014,0.00000069,0.00000142 |||@ ORIGINALITY CONSISTS NOT IN SAYING WHAT NO ONE HAS EVER SAID BEFORE, BUT IN SAYING WHAT YOU THINK YOUR SELF. -- JAMES F. STEPHEN Job cpu time: 0 days 0 hours 16 minutes 24.0 seconds. File lengths (MBytes): RWF= 132 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 16 11:50:00 2016.