Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 612. 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_PM6_T S for MO.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts) freq pm6 geom=connectivity integral=grid=ultrafine p op=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 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-07 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: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 4.575996274083 -0.176626927353 -1.000057355894 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H2 Shell 2 S 6 bf 5 - 5 6.595079118078 -0.278178981510 -0.422788921436 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H3 Shell 3 S 6 bf 6 - 6 4.588085678221 -0.169465676792 -3.075380844583 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C4 Shell 4 SP 6 bf 7 - 10 3.103901880431 -2.311561034839 0.239334829059 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 11 - 11 3.300422017757 -4.252074822222 -0.342587555259 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C6 Shell 6 SP 6 bf 12 - 15 2.141785570806 -1.430273159210 2.504764284364 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 16 - 16 1.276605322309 -2.538636634926 3.974724850130 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C8 Shell 8 SP 6 bf 17 - 20 3.319080531375 2.081128012842 0.252692475012 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H9 Shell 9 S 6 bf 21 - 21 3.670123684371 3.994983072990 -0.341299556499 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 22 - 25 2.267812188834 1.288548603657 2.508116289905 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H11 Shell 11 S 6 bf 26 - 26 1.503935589751 2.468420929556 3.978663095184 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C12 Shell 12 SP 6 bf 27 - 30 -2.106001998683 -2.688647806125 -0.531279931142 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C13 Shell 13 SP 6 bf 31 - 34 -0.197823867063 -1.296534929290 -2.074170425068 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C14 Shell 14 SP 6 bf 35 - 38 -0.112416731363 1.290878330121 -2.091518078463 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C15 Shell 15 SP 6 bf 39 - 42 -1.893892367036 2.831558771830 -0.547502981094 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C16 Shell 16 SP 6 bf 43 - 46 -3.724996884369 1.402685937121 1.078747186888 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C17 Shell 17 SP 6 bf 47 - 50 -3.820706931617 -1.115753953184 1.086688705819 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 51 - 51 0.700272062739 -2.421089326879 -3.557830467612 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 52 - 52 0.881007874255 2.336704165899 -3.569638327198 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H20 Shell 20 S 6 bf 53 - 53 -4.963031540463 2.584700064814 2.233569335103 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H21 Shell 21 S 6 bf 54 - 54 -5.144452281673 -2.193191542208 2.248722106641 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom O22 Shell 22 SP 6 bf 55 - 58 -1.911359002663 5.123518602683 -0.613010442802 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O23 Shell 23 SP 6 bf 59 - 62 -2.304200187053 -4.971591392951 -0.597120021046 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 437.5131336647 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RPM6) = 0.439597514148E-01 A.U. after 16 cycles NFock= 15 Conv=0.58D-08 -V/T= 1.0011 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 62 NOA= 33 NOB= 33 NVA= 29 NVB= 29 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=9.17D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.32D-03 Max=3.35D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.36D-04 Max=4.51D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.94D-05 Max=9.16D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.89D-05 Max=2.24D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.63D-06 Max=4.23D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=9.27D-07 Max=1.45D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=2.55D-07 Max=3.82D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 40 RMS=5.48D-08 Max=6.06D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 2 RMS=1.09D-08 Max=1.55D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.00D-09 Max=2.87D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17974 -1.17791 -1.14664 -1.07622 -0.98639 Alpha occ. eigenvalues -- -0.93189 -0.92211 -0.88738 -0.80988 -0.78363 Alpha occ. eigenvalues -- -0.73554 -0.70076 -0.66023 -0.63297 -0.62593 Alpha occ. eigenvalues -- -0.61650 -0.59443 -0.57083 -0.54677 -0.53985 Alpha occ. eigenvalues -- -0.52878 -0.51123 -0.50905 -0.50439 -0.50249 Alpha occ. eigenvalues -- -0.48521 -0.47913 -0.43948 -0.41946 -0.39540 Alpha occ. eigenvalues -- -0.37683 -0.37141 -0.35117 Alpha virt. eigenvalues -- -0.05876 -0.00930 -0.00404 0.02461 0.04535 Alpha virt. eigenvalues -- 0.07291 0.08997 0.10648 0.11557 0.11615 Alpha virt. eigenvalues -- 0.13356 0.13487 0.14171 0.15196 0.16056 Alpha virt. eigenvalues -- 0.17267 0.17513 0.18422 0.18792 0.19155 Alpha virt. eigenvalues -- 0.19372 0.20043 0.20070 0.20377 0.20383 Alpha virt. eigenvalues -- 0.20499 0.21238 0.21597 0.21631 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17974 -1.17791 -1.14664 -1.07622 -0.98639 1 1 C 1S 0.03232 0.09038 0.34272 -0.16002 0.01814 2 1PX -0.01141 -0.03068 -0.09430 0.01898 -0.01656 3 1PY -0.00590 0.00352 0.00388 -0.00160 -0.00242 4 1PZ 0.00823 0.02307 0.09040 -0.05366 -0.06354 5 2 H 1S 0.01083 0.03035 0.12308 -0.06886 -0.00713 6 3 H 1S 0.01185 0.03311 0.11842 -0.04383 0.05059 7 4 C 1S 0.05617 0.09668 0.34308 -0.14265 -0.03635 8 1PX -0.01682 -0.01179 -0.00763 -0.02872 -0.01364 9 1PY 0.00798 0.03638 0.13733 -0.05490 -0.02367 10 1PZ 0.00138 0.00903 0.04187 -0.03694 -0.09251 11 5 H 1S 0.02537 0.03010 0.09613 -0.03806 0.00921 12 6 C 1S 0.04571 0.09262 0.32820 -0.14492 -0.17852 13 1PX -0.00176 0.00709 0.05065 -0.04609 -0.01787 14 1PY -0.00141 0.02167 0.07798 -0.03402 -0.04799 15 1PZ -0.02036 -0.03728 -0.12179 0.03994 -0.00615 16 7 H 1S 0.01777 0.02635 0.08516 -0.03443 -0.06995 17 8 C 1S 0.01853 0.10883 0.34110 -0.14672 -0.05062 18 1PX 0.00338 -0.02211 -0.02007 -0.02135 -0.00808 19 1PY -0.01693 -0.03186 -0.13654 0.05719 0.02330 20 1PZ 0.00445 0.00789 0.04154 -0.03637 -0.09190 21 9 H 1S 0.00008 0.03837 0.09508 -0.03972 0.00221 22 10 C 1S 0.02359 0.09999 0.32721 -0.14709 -0.18533 23 1PX 0.00435 0.00304 0.04376 -0.04274 -0.01454 24 1PY -0.01506 -0.01662 -0.08272 0.03661 0.04508 25 1PZ -0.00815 -0.04139 -0.12131 0.04113 -0.00244 26 11 H 1S 0.00317 0.03126 0.08463 -0.03553 -0.07270 27 12 C 1S 0.43328 0.21623 -0.02158 0.20358 0.03169 28 1PX -0.01998 0.00017 0.04702 -0.01421 0.14450 29 1PY -0.27496 -0.08202 0.15225 0.23256 0.01668 30 1PZ -0.00856 -0.00424 -0.00439 0.02021 -0.13617 31 13 C 1S 0.12116 0.12024 0.18739 0.25774 0.42899 32 1PX -0.04424 -0.02323 0.04076 -0.08887 0.01232 33 1PY -0.07009 0.00927 0.06770 0.08172 0.10992 34 1PZ 0.03862 0.03477 0.03267 0.04237 -0.04029 35 14 C 1S -0.01486 0.16988 0.18424 0.25736 0.42423 36 1PX 0.01383 -0.04327 0.03527 -0.09340 0.00520 37 1PY -0.06041 0.04207 -0.07202 -0.07523 -0.11397 38 1PZ -0.00691 0.05196 0.03247 0.04410 -0.03846 39 15 C 1S -0.18832 0.44638 -0.02443 0.20208 0.03054 40 1PX 0.00297 0.00583 0.03418 -0.03227 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1PZ 1.11792 5 2 H 1S 0.82481 6 3 H 1S 0.83993 7 4 C 1S 1.13314 8 1PX 0.93028 9 1PY 1.03723 10 1PZ 0.97839 11 5 H 1S 0.84706 12 6 C 1S 1.11714 13 1PX 1.04037 14 1PY 1.00579 15 1PZ 1.01525 16 7 H 1S 0.84013 17 8 C 1S 1.13294 18 1PX 0.93169 19 1PY 1.03218 20 1PZ 0.97681 21 9 H 1S 0.84732 22 10 C 1S 1.11656 23 1PX 1.04114 24 1PY 1.00746 25 1PZ 1.01785 26 11 H 1S 0.83956 27 12 C 1S 1.10446 28 1PX 0.78629 29 1PY 0.83402 30 1PZ 0.75259 31 13 C 1S 1.13621 32 1PX 1.02875 33 1PY 1.01625 34 1PZ 1.06582 35 14 C 1S 1.13543 36 1PX 1.04147 37 1PY 1.01279 38 1PZ 1.07230 39 15 C 1S 1.10323 40 1PX 0.78437 41 1PY 0.83457 42 1PZ 0.75320 43 16 C 1S 1.14197 44 1PX 1.03543 45 1PY 1.02563 46 1PZ 1.02983 47 17 C 1S 1.14139 48 1PX 1.04080 49 1PY 1.02162 50 1PZ 1.03194 51 18 H 1S 0.82111 52 19 H 1S 0.82040 53 20 H 1S 0.81807 54 21 H 1S 0.81783 55 22 O 1S 1.85446 56 1PX 1.69130 57 1PY 1.29561 58 1PZ 1.62569 59 23 O 1S 1.85439 60 1PX 1.68989 61 1PY 1.29777 62 1PZ 1.62331 Condensed to atoms (all electrons): 1 2 3 4 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0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.820401 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.818069 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.817833 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.467059 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.465360 Mulliken charges: 1 1 C -0.306764 2 H 0.175188 3 H 0.160068 4 C -0.079048 5 H 0.152935 6 C -0.178549 7 H 0.159871 8 C -0.073614 9 H 0.152678 10 C -0.183006 11 H 0.160435 12 C 0.522632 13 C -0.247029 14 C -0.261992 15 C 0.524626 16 C -0.232855 17 C -0.235749 18 H 0.178895 19 H 0.179599 20 H 0.181931 21 H 0.182167 22 O -0.467059 23 O -0.465360 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.028492 4 C 0.073887 6 C -0.018678 8 C 0.079063 10 C -0.022571 12 C 0.522632 13 C -0.068134 14 C -0.082392 15 C 0.524626 16 C -0.050924 17 C -0.053582 22 O -0.467059 23 O -0.465360 APT charges: 1 1 C -0.306764 2 H 0.175188 3 H 0.160068 4 C -0.079048 5 H 0.152935 6 C -0.178549 7 H 0.159871 8 C -0.073614 9 H 0.152678 10 C -0.183006 11 H 0.160435 12 C 0.522632 13 C -0.247029 14 C -0.261992 15 C 0.524626 16 C -0.232855 17 C -0.235749 18 H 0.178895 19 H 0.179599 20 H 0.181931 21 H 0.182167 22 O -0.467059 23 O -0.465360 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.028492 4 C 0.073887 6 C -0.018678 8 C 0.079063 10 C -0.022571 12 C 0.522632 13 C -0.068134 14 C -0.082392 15 C 0.524626 16 C -0.050924 17 C -0.053582 22 O -0.467059 23 O -0.465360 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.2597 Y= -0.1253 Z= 0.1796 Tot= 2.2703 N-N= 4.375131336647D+02 E-N=-7.894544412347D+02 KE=-4.148463885074D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.179740 -0.978096 2 O -1.177912 -1.006147 3 O -1.146642 -1.124091 4 O -1.076218 -1.045260 5 O -0.986385 -0.997219 6 O -0.931885 -0.929992 7 O -0.922112 -0.948779 8 O -0.887385 -0.850806 9 O -0.809881 -0.796011 10 O -0.783630 -0.735023 11 O -0.735538 -0.755352 12 O -0.700763 -0.722679 13 O -0.660235 -0.660733 14 O -0.632966 -0.552721 15 O -0.625926 -0.556099 16 O -0.616495 -0.581405 17 O -0.594428 -0.549484 18 O -0.570832 -0.553168 19 O -0.546765 -0.414428 20 O -0.539854 -0.500442 21 O -0.528782 -0.452197 22 O -0.511231 -0.489748 23 O -0.509055 -0.420993 24 O -0.504392 -0.468528 25 O -0.502494 -0.488386 26 O -0.485209 -0.489662 27 O -0.479131 -0.473099 28 O -0.439482 -0.445663 29 O -0.419457 -0.402500 30 O -0.395396 -0.265818 31 O -0.376832 -0.299188 32 O -0.371411 -0.396826 33 O -0.351170 -0.391779 34 V -0.058764 -0.288537 35 V -0.009304 -0.309781 36 V -0.004037 -0.301655 37 V 0.024613 -0.226941 38 V 0.045345 -0.265961 39 V 0.072912 -0.239145 40 V 0.089973 -0.248549 41 V 0.106475 -0.244342 42 V 0.115574 -0.224596 43 V 0.116146 -0.206899 44 V 0.133556 -0.226408 45 V 0.134872 -0.181982 46 V 0.141707 -0.120769 47 V 0.151964 -0.199059 48 V 0.160561 -0.069030 49 V 0.172672 -0.196257 50 V 0.175128 -0.247066 51 V 0.184220 -0.256813 52 V 0.187917 -0.267260 53 V 0.191547 -0.267138 54 V 0.193717 -0.134172 55 V 0.200433 -0.266426 56 V 0.200702 -0.265352 57 V 0.203770 -0.268144 58 V 0.203829 -0.259485 59 V 0.204985 -0.268630 60 V 0.212380 -0.256950 61 V 0.215969 -0.253529 62 V 0.216315 -0.231565 Total kinetic energy from orbitals=-4.148463885074D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 52.054 2.763 128.672 -9.814 0.004 65.844 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 0.000013425 0.000001279 0.000001906 2 1 -0.000002285 -0.000000255 0.000001574 3 1 -0.000002720 0.000000146 -0.000000101 4 6 -0.005913467 -0.003803055 0.017394408 5 1 0.000002337 -0.000000877 0.000002709 6 6 -0.000006513 -0.000024865 0.000002690 7 1 -0.000011836 0.000010129 0.000008386 8 6 -0.005383962 0.003934405 0.015878539 9 1 0.000001813 0.000000123 0.000001620 10 6 0.000016217 0.000022727 -0.000014755 11 1 -0.000004164 -0.000004148 -0.000003100 12 6 -0.000009448 -0.000001878 -0.000012581 13 6 0.005931519 0.003811258 -0.017413479 14 6 0.005375937 -0.003943296 -0.015879086 15 6 -0.000014282 -0.000008249 0.000015148 16 6 -0.000001498 0.000008193 0.000012679 17 6 0.000013407 -0.000009609 0.000003032 18 1 -0.000000327 0.000004453 -0.000003922 19 1 -0.000004683 -0.000002070 0.000005976 20 1 -0.000004398 -0.000001931 0.000003315 21 1 0.000000945 0.000001933 -0.000007505 22 8 0.000005844 0.000001560 -0.000007053 23 8 -0.000001862 0.000004027 0.000009601 ------------------------------------------------------------------- Cartesian Forces: Max 0.017413479 RMS 0.004337450 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.018321267 RMS 0.002014135 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 --- -0.02151 0.00212 0.00362 0.00554 0.00712 Eigenvalues --- 0.00968 0.01038 0.01353 0.01514 0.01530 Eigenvalues --- 0.02047 0.02137 0.02167 0.02572 0.02950 Eigenvalues --- 0.02990 0.03031 0.03045 0.03162 0.03250 Eigenvalues --- 0.03518 0.03965 0.04701 0.04857 0.04995 Eigenvalues --- 0.05474 0.05784 0.06332 0.06954 0.07380 Eigenvalues --- 0.09072 0.09446 0.10151 0.10311 0.11386 Eigenvalues --- 0.12941 0.13274 0.13675 0.14386 0.16544 Eigenvalues --- 0.22477 0.25129 0.25302 0.25448 0.25917 Eigenvalues --- 0.26270 0.26767 0.26997 0.27313 0.27751 Eigenvalues --- 0.29380 0.30950 0.31722 0.33539 0.35535 Eigenvalues --- 0.36128 0.39012 0.46016 0.51383 0.60223 Eigenvalues --- 0.72185 0.87657 0.87951 Eigenvectors required to have negative eigenvalues: R7 R12 D70 D68 D8 1 0.55908 0.54227 0.16596 -0.16357 0.14246 D17 D58 D77 D55 D76 1 -0.14195 -0.12720 0.12038 -0.11865 0.11353 RFO step: Lambda0=1.180772205D-02 Lambda=-3.93541048D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.779 Iteration 1 RMS(Cart)= 0.02321879 RMS(Int)= 0.00128448 Iteration 2 RMS(Cart)= 0.00110250 RMS(Int)= 0.00068241 Iteration 3 RMS(Cart)= 0.00000109 RMS(Int)= 0.00068241 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00068241 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.10244 0.00000 0.00000 -0.00147 -0.00147 2.10097 R2 2.07537 0.00000 0.00000 0.00012 0.00012 2.07549 R3 2.87421 0.00045 0.00000 0.00399 0.00405 2.87827 R4 2.87170 0.00047 0.00000 0.00318 0.00319 2.87490 R5 2.03540 0.00000 0.00000 0.00113 0.00113 2.03653 R6 2.61429 0.00011 0.00000 0.03544 0.03552 2.64981 R7 4.15740 0.01832 0.00000 -0.16911 -0.16919 3.98821 R8 2.03416 0.00000 0.00000 0.00129 0.00129 2.03545 R9 2.72174 0.00035 0.00000 -0.04195 -0.04178 2.67996 R10 2.03443 0.00000 0.00000 0.00086 0.00086 2.03529 R11 2.61157 0.00011 0.00000 0.03428 0.03431 2.64588 R12 4.23025 0.01726 0.00000 -0.17186 -0.17188 4.05837 R13 2.03424 0.00000 0.00000 0.00138 0.00138 2.03561 R14 2.82128 0.00001 0.00000 -0.00542 -0.00520 2.81608 R15 2.83408 -0.00003 0.00000 0.00012 -0.00009 2.83399 R16 2.29248 0.00000 0.00000 0.00172 0.00172 2.29420 R17 2.58888 -0.00092 0.00000 0.03512 0.03531 2.62419 R18 2.06699 0.00000 0.00000 0.00144 0.00144 2.06843 R19 2.81626 0.00001 0.00000 -0.00709 -0.00688 2.80938 R20 2.06530 0.00000 0.00000 0.00084 0.00084 2.06615 R21 2.83537 -0.00002 0.00000 0.00052 0.00029 2.83566 R22 2.29296 0.00000 0.00000 0.00200 0.00200 2.29497 R23 2.52027 -0.00002 0.00000 -0.00003 -0.00044 2.51983 R24 2.06482 0.00000 0.00000 -0.00006 -0.00006 2.06476 R25 2.06482 0.00000 0.00000 -0.00006 -0.00006 2.06477 A1 1.84329 0.00007 0.00000 0.00406 0.00391 1.84720 A2 1.91515 -0.00025 0.00000 0.00428 0.00431 1.91947 A3 1.91615 -0.00017 0.00000 0.00460 0.00461 1.92077 A4 2.02278 0.00004 0.00000 0.00051 0.00091 2.02368 A5 2.02202 -0.00003 0.00000 0.00077 0.00118 2.02320 A6 1.74335 0.00031 0.00000 -0.01410 -0.01491 1.72845 A7 2.13581 0.00011 0.00000 0.00440 0.00265 2.13846 A8 1.88784 -0.00028 0.00000 -0.01723 -0.01929 1.86855 A9 1.55624 0.00041 0.00000 0.03056 0.03089 1.58714 A10 2.22015 0.00015 0.00000 -0.01632 -0.01805 2.20210 A11 1.72172 -0.00031 0.00000 0.02970 0.02968 1.75139 A12 1.67865 0.00001 0.00000 0.03660 0.03703 1.71568 A13 2.21312 -0.00006 0.00000 -0.01731 -0.01715 2.19597 A14 1.89734 0.00016 0.00000 -0.00015 -0.00049 1.89685 A15 2.16892 -0.00007 0.00000 0.01644 0.01653 2.18545 A16 2.13734 0.00011 0.00000 0.00621 0.00489 2.14223 A17 1.89055 -0.00031 0.00000 -0.01627 -0.01829 1.87226 A18 1.53722 0.00064 0.00000 0.03159 0.03191 1.56913 A19 2.22322 0.00016 0.00000 -0.01409 -0.01543 2.20779 A20 1.72532 -0.00053 0.00000 0.02102 0.02090 1.74622 A21 1.66630 0.00013 0.00000 0.03715 0.03762 1.70392 A22 1.89730 0.00019 0.00000 -0.00025 -0.00063 1.89668 A23 2.16867 -0.00007 0.00000 0.01638 0.01649 2.18516 A24 2.21361 -0.00010 0.00000 -0.01713 -0.01697 2.19664 A25 2.03484 -0.00004 0.00000 0.00143 0.00187 2.03672 A26 2.13430 0.00001 0.00000 0.00208 0.00185 2.13615 A27 2.11387 0.00003 0.00000 -0.00340 -0.00363 2.11024 A28 1.68338 0.00045 0.00000 0.02692 0.02704 1.71042 A29 1.79419 -0.00081 0.00000 0.00239 0.00226 1.79645 A30 1.49225 0.00027 0.00000 0.08342 0.08410 1.57635 A31 2.11663 0.00013 0.00000 -0.00475 -0.00527 2.11136 A32 2.00199 -0.00006 0.00000 -0.00382 -0.00761 1.99439 A33 2.12304 -0.00003 0.00000 -0.02530 -0.02793 2.09511 A34 1.78212 -0.00053 0.00000 0.00198 0.00184 1.78396 A35 1.67812 0.00034 0.00000 0.02460 0.02470 1.70282 A36 1.48251 0.00016 0.00000 0.08073 0.08132 1.56382 A37 2.12024 0.00009 0.00000 -0.00346 -0.00386 2.11638 A38 2.12558 -0.00004 0.00000 -0.02379 -0.02624 2.09934 A39 2.00383 -0.00004 0.00000 -0.00180 -0.00523 1.99859 A40 2.03452 -0.00003 0.00000 0.00138 0.00179 2.03631 A41 2.13647 0.00001 0.00000 0.00272 0.00251 2.13898 A42 2.11203 0.00002 0.00000 -0.00400 -0.00422 2.10781 A43 2.12929 -0.00007 0.00000 0.00179 0.00155 2.13084 A44 2.00370 0.00004 0.00000 -0.00104 -0.00092 2.00279 A45 2.15018 0.00003 0.00000 -0.00076 -0.00064 2.14953 A46 2.12918 -0.00007 0.00000 0.00177 0.00154 2.13072 A47 2.00377 0.00004 0.00000 -0.00099 -0.00088 2.00289 A48 2.15023 0.00003 0.00000 -0.00079 -0.00068 2.14955 D1 -1.26277 0.00003 0.00000 0.01508 0.01531 -1.24746 D2 1.60047 -0.00002 0.00000 -0.08838 -0.08841 1.51205 D3 -3.00318 0.00012 0.00000 -0.04018 -0.04045 -3.04364 D4 0.82237 -0.00004 0.00000 0.02400 0.02436 0.84673 D5 -2.59758 -0.00009 0.00000 -0.07946 -0.07936 -2.67694 D6 -0.91805 0.00005 0.00000 -0.03127 -0.03140 -0.94945 D7 3.00781 0.00017 0.00000 0.01512 0.01573 3.02354 D8 -0.41214 0.00012 0.00000 -0.08833 -0.08799 -0.50013 D9 1.26739 0.00026 0.00000 -0.04014 -0.04003 1.22737 D10 1.28766 -0.00005 0.00000 -0.00633 -0.00656 1.28110 D11 -1.60258 0.00008 0.00000 0.08884 0.08893 -1.51365 D12 3.02031 -0.00026 0.00000 0.03924 0.03950 3.05981 D13 -0.79772 0.00002 0.00000 -0.01567 -0.01604 -0.81376 D14 2.59523 0.00015 0.00000 0.07951 0.07945 2.67468 D15 0.93493 -0.00019 0.00000 0.02990 0.03003 0.96496 D16 -2.98368 -0.00024 0.00000 -0.00663 -0.00723 -2.99091 D17 0.40927 -0.00011 0.00000 0.08854 0.08826 0.49753 D18 -1.25103 -0.00045 0.00000 0.03894 0.03883 -1.21219 D19 -2.95374 0.00011 0.00000 0.04874 0.04829 -2.90545 D20 0.27888 -0.00013 0.00000 0.05971 0.05943 0.33831 D21 -0.10781 0.00005 0.00000 -0.05691 -0.05606 -0.16387 D22 3.12482 -0.00019 0.00000 -0.04593 -0.04492 3.07989 D23 1.73852 -0.00029 0.00000 0.00628 0.00632 1.74485 D24 -1.31203 -0.00053 0.00000 0.01725 0.01746 -1.29457 D25 -2.84568 0.00011 0.00000 -0.00161 -0.00103 -2.84671 D26 -0.67876 0.00017 0.00000 0.00347 0.00383 -0.67493 D27 1.44094 0.00015 0.00000 -0.00419 -0.00415 1.43679 D28 1.29695 -0.00006 0.00000 -0.01369 -0.01317 1.28378 D29 -2.81931 0.00001 0.00000 -0.00861 -0.00831 -2.82762 D30 -0.69961 -0.00001 0.00000 -0.01628 -0.01629 -0.71591 D31 -0.95754 -0.00013 0.00000 -0.01487 -0.01483 -0.97237 D32 1.20938 -0.00007 0.00000 -0.00979 -0.00996 1.19941 D33 -2.95411 -0.00009 0.00000 -0.01745 -0.01795 -2.97205 D34 -0.00557 0.00003 0.00000 -0.00030 -0.00030 -0.00587 D35 3.05027 0.00028 0.00000 -0.01335 -0.01377 3.03650 D36 -3.05896 -0.00021 0.00000 0.01247 0.01291 -3.04605 D37 -0.00312 0.00005 0.00000 -0.00058 -0.00056 -0.00368 D38 -0.27054 0.00009 0.00000 -0.05945 -0.05921 -0.32975 D39 2.95961 -0.00018 0.00000 -0.04811 -0.04772 2.91188 D40 3.13832 0.00024 0.00000 0.03801 0.03716 -3.10770 D41 0.08528 -0.00002 0.00000 0.04935 0.04865 0.13393 D42 1.29645 0.00078 0.00000 -0.01530 -0.01551 1.28094 D43 -1.75659 0.00051 0.00000 -0.00395 -0.00403 -1.76061 D44 0.67754 -0.00019 0.00000 -0.00278 -0.00311 0.67443 D45 2.84308 -0.00013 0.00000 0.00227 0.00178 2.84486 D46 -1.44229 -0.00017 0.00000 0.00558 0.00555 -1.43674 D47 2.81671 0.00000 0.00000 0.00993 0.00965 2.82636 D48 -1.30093 0.00006 0.00000 0.01498 0.01454 -1.28640 D49 0.69689 0.00002 0.00000 0.01828 0.01831 0.71520 D50 -1.21133 0.00007 0.00000 0.01088 0.01096 -1.20037 D51 0.95421 0.00013 0.00000 0.01592 0.01584 0.97006 D52 2.95203 0.00009 0.00000 0.01923 0.01961 2.97165 D53 1.85368 -0.00047 0.00000 -0.00590 -0.00609 1.84759 D54 -0.05292 0.00017 0.00000 -0.02561 -0.02558 -0.07850 D55 -2.89362 0.00003 0.00000 0.09819 0.09840 -2.79522 D56 -1.30766 -0.00045 0.00000 0.00032 0.00015 -1.30751 D57 3.06892 0.00018 0.00000 -0.01939 -0.01934 3.04959 D58 0.22823 0.00005 0.00000 0.10441 0.10464 0.33286 D59 0.04631 -0.00015 0.00000 0.02462 0.02470 0.07101 D60 -3.10103 -0.00006 0.00000 0.02269 0.02272 -3.07831 D61 -3.07578 -0.00017 0.00000 0.01841 0.01850 -3.05728 D62 0.06006 -0.00007 0.00000 0.01648 0.01651 0.07658 D63 0.00114 0.00000 0.00000 -0.00046 -0.00046 0.00067 D64 -1.83249 -0.00009 0.00000 -0.03087 -0.03076 -1.86326 D65 1.59878 -0.00015 0.00000 0.09206 0.09110 1.68988 D66 1.84823 0.00004 0.00000 0.03262 0.03247 1.88070 D67 0.01459 -0.00004 0.00000 0.00221 0.00217 0.01677 D68 -2.83732 -0.00011 0.00000 0.12514 0.12404 -2.71328 D69 -1.61515 0.00018 0.00000 -0.09577 -0.09476 -1.70992 D70 2.83440 0.00010 0.00000 -0.12618 -0.12506 2.70934 D71 -0.01751 0.00003 0.00000 -0.00325 -0.00320 -0.02071 D72 -1.85842 0.00028 0.00000 0.00449 0.00467 -1.85376 D73 1.30297 0.00029 0.00000 -0.00084 -0.00067 1.30230 D74 0.03109 -0.00010 0.00000 0.02253 0.02253 0.05362 D75 -3.09071 -0.00009 0.00000 0.01721 0.01720 -3.07351 D76 2.90188 -0.00004 0.00000 -0.09582 -0.09609 2.80579 D77 -0.21991 -0.00003 0.00000 -0.10115 -0.10143 -0.32134 D78 -0.03829 0.00013 0.00000 -0.02417 -0.02425 -0.06253 D79 3.10821 0.00005 0.00000 -0.02200 -0.02202 3.08619 D80 3.08380 0.00012 0.00000 -0.01884 -0.01893 3.06487 D81 -0.05289 0.00003 0.00000 -0.01667 -0.01671 -0.06959 D82 -0.00101 0.00000 0.00000 0.00044 0.00044 -0.00057 D83 -3.13637 -0.00010 0.00000 0.00253 0.00260 -3.13378 D84 3.13526 0.00009 0.00000 -0.00191 -0.00197 3.13329 D85 -0.00010 -0.00001 0.00000 0.00018 0.00018 0.00009 Item Value Threshold Converged? Maximum Force 0.018321 0.000450 NO RMS Force 0.002014 0.000300 NO Maximum Displacement 0.099166 0.001800 NO RMS Displacement 0.023474 0.001200 NO Predicted change in Energy= 4.921128D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002062 0.000149 0.000687 2 1 0 -0.052476 0.001000 1.111327 3 1 0 1.067055 -0.000021 -0.250816 4 6 0 -0.817941 -1.159122 -0.556363 5 1 0 -0.501702 -2.185545 -0.467769 6 6 0 -2.139654 -0.708389 -0.683355 7 1 0 -3.003859 -1.328897 -0.851560 8 6 0 -0.816789 1.156452 -0.559338 9 1 0 -0.489837 2.181046 -0.501860 10 6 0 -2.137333 0.709767 -0.689812 11 1 0 -2.999120 1.331317 -0.866899 12 6 0 -1.193172 -1.502168 -3.256685 13 6 0 -0.159249 -0.727167 -2.514328 14 6 0 -0.151324 0.661229 -2.540269 15 6 0 -1.183382 1.424711 -3.290006 16 6 0 -2.265774 0.623323 -3.951747 17 6 0 -2.270156 -0.710014 -3.936130 18 1 0 0.769005 -1.277088 -2.329917 19 1 0 0.776103 1.210801 -2.357839 20 1 0 -3.036930 1.217723 -4.447563 21 1 0 -3.045194 -1.310798 -4.418012 22 8 0 -1.159553 2.635119 -3.386020 23 8 0 -1.170345 -2.713830 -3.329099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.111784 0.000000 3 H 1.098301 1.763175 0.000000 4 C 1.523113 2.170947 2.233849 0.000000 5 H 2.290491 2.734288 2.698996 1.077683 0.000000 6 C 2.353559 2.842610 3.312379 1.402217 2.216158 7 H 3.391677 3.785791 4.324251 2.212285 2.672440 8 C 1.521330 2.170338 2.231924 2.315576 3.358067 9 H 2.290587 2.747045 2.691466 3.356686 4.366740 10 C 2.353663 2.844834 3.311287 2.291583 3.332781 11 H 3.392207 3.790229 4.322707 3.325096 4.331827 12 C 3.779705 4.758175 4.049730 2.747766 2.953504 13 C 2.622784 3.699595 2.675078 2.110470 2.536245 14 C 2.629783 3.712119 2.676432 2.773795 3.538664 15 C 3.775387 4.762103 4.041163 3.779225 4.632888 16 C 4.597224 5.560637 5.019282 4.099019 4.810383 17 C 4.598599 5.558820 5.022211 3.705868 4.163430 18 H 2.767236 3.761715 2.458128 2.382815 2.430552 19 H 2.762944 3.766334 2.447506 3.376807 4.091493 20 H 5.520855 6.425624 5.994854 5.070971 5.817936 21 H 5.523055 6.422676 5.999521 4.460493 4.779012 22 O 4.444394 5.328258 4.661679 4.745516 5.673426 23 O 4.451746 5.323281 4.674028 3.198339 2.985528 6 7 8 9 10 6 C 0.000000 7 H 1.077113 0.000000 8 C 2.289757 3.323497 0.000000 9 H 3.332218 4.331547 1.077030 0.000000 10 C 1.418173 2.221077 1.400139 2.216807 0.000000 11 H 2.220985 2.660263 2.210823 2.674284 1.077200 12 C 2.854459 3.015499 3.805996 4.652935 3.517518 13 C 2.697187 3.349430 2.793272 3.552045 3.050649 14 C 3.045889 3.866432 2.147598 2.565062 2.714918 15 C 3.501314 4.103963 2.768194 2.970994 2.860450 16 C 3.531536 3.737257 3.727227 4.181169 3.265607 17 C 3.255393 3.230466 4.122948 4.829284 3.545702 18 H 3.390410 4.052496 3.401737 4.109157 3.883856 19 H 3.871541 4.796567 2.403095 2.447169 3.394327 20 H 4.322531 4.406542 4.477843 4.794189 3.897177 21 H 3.889802 3.566738 5.093376 5.836016 4.336631 22 O 4.409540 5.053551 3.208438 2.995511 3.454355 23 O 3.458513 3.379055 4.772386 5.693521 4.429664 11 12 13 14 15 11 H 0.000000 12 C 4.123246 0.000000 13 C 3.875080 1.490207 0.000000 14 C 3.370330 2.505791 1.388662 0.000000 15 C 3.029368 2.927084 2.506213 1.486659 0.000000 16 C 3.248897 2.480180 2.885731 2.542559 1.500565 17 C 3.757473 1.499683 2.545142 2.884127 2.481049 18 H 4.810713 2.181673 1.094566 2.155998 3.468905 19 H 4.060755 3.470759 2.157567 1.093357 2.180430 20 H 3.582665 3.495059 3.975053 3.503453 2.195091 21 H 4.426432 2.194376 3.506183 3.973575 3.495962 22 O 3.380810 4.139444 3.614613 2.372354 1.214444 23 O 5.076422 1.214039 2.373393 3.612711 4.138746 16 17 18 19 20 16 C 0.000000 17 C 1.333435 0.000000 18 H 3.930874 3.483963 0.000000 19 H 3.484062 3.931950 2.488056 0.000000 20 H 1.092624 2.136744 5.019327 4.348128 0.000000 21 H 2.136755 1.092628 4.348493 5.020467 2.528708 22 O 2.364550 3.567348 4.487767 2.613925 2.580780 23 O 3.567105 2.365026 2.612215 4.487175 4.493574 21 22 23 21 H 0.000000 22 O 4.493430 0.000000 23 O 2.582497 5.349262 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 2.420232 -0.104567 -0.528602 2 1 0 3.473104 -0.161600 -0.176079 3 1 0 2.471124 -0.103675 -1.625723 4 6 0 1.599798 -1.223545 0.099607 5 1 0 1.716221 -2.256744 -0.183850 6 6 0 1.140534 -0.751731 1.337622 7 1 0 0.709266 -1.352643 2.120619 8 6 0 1.721694 1.088812 0.105696 9 1 0 1.921386 2.105170 -0.189486 10 6 0 1.211179 0.664681 1.338529 11 1 0 0.838789 1.304464 2.121066 12 6 0 -1.114559 -1.419695 -0.279881 13 6 0 -0.077171 -0.696666 -1.068408 14 6 0 -0.025304 0.690991 -1.078328 15 6 0 -0.986592 1.504579 -0.288293 16 6 0 -1.961234 0.751510 0.568827 17 6 0 -2.019089 -0.580664 0.572704 18 1 0 0.324282 -1.266066 -1.912620 19 1 0 0.433107 1.219602 -1.918483 20 1 0 -2.616388 1.379926 1.176851 21 1 0 -2.726151 -1.146388 1.184142 22 8 0 -1.007236 2.718013 -0.333307 23 8 0 -1.242973 -2.626047 -0.325852 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0635252 1.0469356 0.6832788 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 438.0497476775 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 2_ 2nd Try out\Endo_PM6_TS for MO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000022 -0.000080 0.002400 Ang= 0.28 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RPM6) = 0.478303398336E-01 A.U. after 17 cycles NFock= 16 Conv=0.39D-08 -V/T= 1.0012 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 0.000964035 0.000031458 0.000558257 2 1 0.000363722 0.000013927 0.000114150 3 1 -0.000168700 -0.000014306 -0.000312476 4 6 0.003426461 -0.002293354 0.003380973 5 1 0.000266175 -0.000171852 -0.000009211 6 6 -0.004694013 0.004086348 -0.001452708 7 1 -0.000161443 0.000122133 0.000200625 8 6 0.003598509 0.002223754 0.002837261 9 1 0.000212637 0.000169755 0.000104389 10 6 -0.004699403 -0.004059566 -0.001374394 11 1 -0.000164664 -0.000119062 0.000207573 12 6 -0.000335663 -0.000281080 -0.000213414 13 6 0.000961266 -0.005005379 -0.002741092 14 6 0.000776611 0.005029101 -0.002264647 15 6 -0.000305025 0.000264907 -0.000317291 16 6 -0.000108935 0.000251999 0.000098738 17 6 -0.000103748 -0.000251981 0.000079773 18 1 0.000088131 -0.000351382 0.000562052 19 1 0.000116868 0.000344487 0.000429807 20 1 0.000010001 0.000007550 -0.000046729 21 1 0.000012024 -0.000008441 -0.000052643 22 8 -0.000019763 -0.000024355 0.000110935 23 8 -0.000035082 0.000035339 0.000100073 ------------------------------------------------------------------- Cartesian Forces: Max 0.005029101 RMS 0.001717402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005247939 RMS 0.000809998 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 --- -0.04318 0.00214 0.00362 0.00554 0.00712 Eigenvalues --- 0.00976 0.01038 0.01353 0.01520 0.01531 Eigenvalues --- 0.02052 0.02143 0.02168 0.02630 0.02959 Eigenvalues --- 0.02990 0.03031 0.03047 0.03160 0.03258 Eigenvalues --- 0.03662 0.03949 0.04684 0.04847 0.04984 Eigenvalues --- 0.05467 0.05776 0.06424 0.07140 0.07373 Eigenvalues --- 0.09080 0.09443 0.10151 0.10311 0.11373 Eigenvalues --- 0.12931 0.13256 0.13673 0.14385 0.16543 Eigenvalues --- 0.22467 0.25123 0.25301 0.25446 0.25916 Eigenvalues --- 0.26269 0.26766 0.26997 0.27308 0.27749 Eigenvalues --- 0.29363 0.30937 0.31719 0.33418 0.35453 Eigenvalues --- 0.36127 0.39002 0.45996 0.51321 0.59982 Eigenvalues --- 0.72138 0.87656 0.87951 Eigenvectors required to have negative eigenvalues: R7 R12 D70 D68 D17 1 0.57495 0.56066 0.15034 -0.14859 -0.12929 D8 R9 D58 D77 R17 1 0.12912 0.11928 -0.11926 0.11413 -0.11398 RFO step: Lambda0=2.285585826D-05 Lambda=-2.79941571D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00558901 RMS(Int)= 0.00002269 Iteration 2 RMS(Cart)= 0.00002471 RMS(Int)= 0.00000926 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000926 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.10097 0.00010 0.00000 -0.00056 -0.00056 2.10041 R2 2.07549 -0.00009 0.00000 0.00049 0.00049 2.07598 R3 2.87827 0.00113 0.00000 -0.00035 -0.00035 2.87791 R4 2.87490 0.00111 0.00000 0.00013 0.00014 2.87504 R5 2.03653 0.00024 0.00000 -0.00016 -0.00016 2.03637 R6 2.64981 0.00525 0.00000 0.01425 0.01426 2.66406 R7 3.98821 0.00219 0.00000 -0.00044 -0.00043 3.98778 R8 2.03545 0.00003 0.00000 0.00018 0.00018 2.03562 R9 2.67996 -0.00247 0.00000 -0.01509 -0.01508 2.66487 R10 2.03529 0.00023 0.00000 0.00002 0.00002 2.03531 R11 2.64588 0.00524 0.00000 0.01477 0.01477 2.66065 R12 4.05837 0.00196 0.00000 -0.01561 -0.01562 4.04275 R13 2.03561 0.00003 0.00000 0.00016 0.00016 2.03578 R14 2.81608 0.00023 0.00000 -0.00142 -0.00142 2.81466 R15 2.83399 0.00032 0.00000 0.00011 0.00010 2.83409 R16 2.29420 -0.00004 0.00000 0.00042 0.00042 2.29463 R17 2.62419 0.00483 0.00000 0.01408 0.01408 2.63827 R18 2.06843 0.00035 0.00000 -0.00028 -0.00028 2.06815 R19 2.80938 0.00023 0.00000 -0.00046 -0.00045 2.80892 R20 2.06615 0.00034 0.00000 0.00005 0.00005 2.06620 R21 2.83566 0.00032 0.00000 -0.00016 -0.00016 2.83549 R22 2.29497 -0.00003 0.00000 0.00035 0.00035 2.29531 R23 2.51983 0.00076 0.00000 0.00030 0.00029 2.52012 R24 2.06476 0.00002 0.00000 0.00011 0.00011 2.06487 R25 2.06477 0.00002 0.00000 0.00011 0.00011 2.06488 A1 1.84720 -0.00001 0.00000 0.00019 0.00020 1.84740 A2 1.91947 -0.00010 0.00000 0.00416 0.00416 1.92362 A3 1.92077 -0.00009 0.00000 0.00376 0.00375 1.92452 A4 2.02368 0.00008 0.00000 -0.00375 -0.00376 2.01992 A5 2.02320 0.00007 0.00000 -0.00338 -0.00339 2.01981 A6 1.72845 0.00003 0.00000 -0.00028 -0.00028 1.72816 A7 2.13846 0.00000 0.00000 0.00044 0.00042 2.13888 A8 1.86855 -0.00007 0.00000 0.00024 0.00024 1.86879 A9 1.58714 0.00037 0.00000 0.00153 0.00153 1.58867 A10 2.20210 0.00014 0.00000 -0.00134 -0.00133 2.20077 A11 1.75139 -0.00029 0.00000 0.00607 0.00606 1.75745 A12 1.71568 -0.00020 0.00000 -0.00657 -0.00657 1.70911 A13 2.19597 0.00011 0.00000 -0.00472 -0.00473 2.19124 A14 1.89685 0.00017 0.00000 0.00097 0.00097 1.89782 A15 2.18545 -0.00025 0.00000 0.00454 0.00453 2.18999 A16 2.14223 0.00000 0.00000 -0.00017 -0.00021 2.14202 A17 1.87226 -0.00008 0.00000 -0.00047 -0.00047 1.87179 A18 1.56913 0.00043 0.00000 0.00506 0.00506 1.57419 A19 2.20779 0.00012 0.00000 -0.00256 -0.00256 2.20523 A20 1.74622 -0.00031 0.00000 0.00680 0.00680 1.75302 A21 1.70392 -0.00016 0.00000 -0.00354 -0.00354 1.70037 A22 1.89668 0.00017 0.00000 0.00107 0.00106 1.89774 A23 2.18516 -0.00024 0.00000 0.00446 0.00445 2.18961 A24 2.19664 0.00010 0.00000 -0.00482 -0.00483 2.19181 A25 2.03672 -0.00022 0.00000 0.00100 0.00099 2.03771 A26 2.13615 0.00008 0.00000 0.00002 0.00003 2.13617 A27 2.11024 0.00014 0.00000 -0.00099 -0.00098 2.10926 A28 1.71042 0.00048 0.00000 0.00386 0.00386 1.71428 A29 1.79645 -0.00054 0.00000 -0.00298 -0.00298 1.79347 A30 1.57635 -0.00010 0.00000 0.00064 0.00063 1.57698 A31 2.11136 -0.00029 0.00000 -0.00115 -0.00115 2.11021 A32 1.99439 0.00018 0.00000 0.00199 0.00199 1.99637 A33 2.09511 0.00021 0.00000 -0.00132 -0.00131 2.09380 A34 1.78396 -0.00047 0.00000 0.00013 0.00013 1.78409 A35 1.70282 0.00047 0.00000 0.00538 0.00539 1.70820 A36 1.56382 -0.00008 0.00000 0.00423 0.00423 1.56805 A37 2.11638 -0.00031 0.00000 -0.00216 -0.00218 2.11420 A38 2.09934 0.00018 0.00000 -0.00252 -0.00253 2.09681 A39 1.99859 0.00018 0.00000 0.00100 0.00097 1.99956 A40 2.03631 -0.00021 0.00000 0.00110 0.00110 2.03741 A41 2.13898 0.00005 0.00000 -0.00054 -0.00054 2.13844 A42 2.10781 0.00016 0.00000 -0.00052 -0.00052 2.10728 A43 2.13084 0.00052 0.00000 0.00098 0.00098 2.13182 A44 2.00279 -0.00026 0.00000 -0.00044 -0.00044 2.00235 A45 2.14953 -0.00026 0.00000 -0.00054 -0.00054 2.14899 A46 2.13072 0.00052 0.00000 0.00101 0.00100 2.13172 A47 2.00289 -0.00026 0.00000 -0.00046 -0.00046 2.00243 A48 2.14955 -0.00026 0.00000 -0.00055 -0.00055 2.14900 D1 -1.24746 0.00006 0.00000 0.01038 0.01038 -1.23708 D2 1.51205 0.00026 0.00000 0.00842 0.00842 1.52048 D3 -3.04364 0.00016 0.00000 0.00203 0.00204 -3.04160 D4 0.84673 0.00003 0.00000 0.01121 0.01120 0.85793 D5 -2.67694 0.00023 0.00000 0.00925 0.00925 -2.66770 D6 -0.94945 0.00013 0.00000 0.00286 0.00286 -0.94659 D7 3.02354 0.00018 0.00000 0.00486 0.00485 3.02840 D8 -0.50013 0.00038 0.00000 0.00290 0.00290 -0.49723 D9 1.22737 0.00028 0.00000 -0.00349 -0.00349 1.22388 D10 1.28110 -0.00011 0.00000 -0.01720 -0.01721 1.26389 D11 -1.51365 -0.00023 0.00000 -0.00791 -0.00792 -1.52156 D12 3.05981 -0.00020 0.00000 -0.00577 -0.00577 3.05405 D13 -0.81376 -0.00008 0.00000 -0.01798 -0.01798 -0.83173 D14 2.67468 -0.00020 0.00000 -0.00869 -0.00868 2.66600 D15 0.96496 -0.00017 0.00000 -0.00654 -0.00654 0.95842 D16 -2.99091 -0.00024 0.00000 -0.01137 -0.01137 -3.00228 D17 0.49753 -0.00036 0.00000 -0.00208 -0.00208 0.49545 D18 -1.21219 -0.00032 0.00000 0.00007 0.00007 -1.21212 D19 -2.90545 0.00008 0.00000 0.00601 0.00599 -2.89946 D20 0.33831 -0.00024 0.00000 -0.00262 -0.00262 0.33569 D21 -0.16387 0.00024 0.00000 0.00448 0.00447 -0.15941 D22 3.07989 -0.00007 0.00000 -0.00414 -0.00415 3.07574 D23 1.74485 -0.00024 0.00000 0.00643 0.00641 1.75126 D24 -1.29457 -0.00056 0.00000 -0.00220 -0.00220 -1.29678 D25 -2.84671 0.00033 0.00000 0.00206 0.00207 -2.84464 D26 -0.67493 0.00002 0.00000 0.00130 0.00129 -0.67364 D27 1.43679 0.00013 0.00000 -0.00032 -0.00032 1.43646 D28 1.28378 0.00029 0.00000 0.00042 0.00041 1.28419 D29 -2.82762 -0.00003 0.00000 -0.00035 -0.00037 -2.82799 D30 -0.71591 0.00008 0.00000 -0.00197 -0.00198 -0.71789 D31 -0.97237 0.00030 0.00000 0.00213 0.00214 -0.97023 D32 1.19941 -0.00001 0.00000 0.00137 0.00136 1.20078 D33 -2.97205 0.00010 0.00000 -0.00025 -0.00025 -2.97231 D34 -0.00587 0.00003 0.00000 0.00162 0.00162 -0.00425 D35 3.03650 0.00036 0.00000 0.00878 0.00882 3.04532 D36 -3.04605 -0.00031 0.00000 -0.00627 -0.00631 -3.05237 D37 -0.00368 0.00002 0.00000 0.00089 0.00089 -0.00279 D38 -0.32975 0.00020 0.00000 0.00020 0.00020 -0.32955 D39 2.91188 -0.00010 0.00000 -0.00769 -0.00768 2.90421 D40 -3.10770 0.00011 0.00000 0.00930 0.00930 -3.09841 D41 0.13393 -0.00020 0.00000 0.00141 0.00142 0.13535 D42 1.28094 0.00060 0.00000 0.00436 0.00436 1.28530 D43 -1.76061 0.00029 0.00000 -0.00353 -0.00352 -1.76413 D44 0.67443 -0.00002 0.00000 -0.00002 -0.00003 0.67440 D45 2.84486 -0.00033 0.00000 -0.00040 -0.00040 2.84445 D46 -1.43674 -0.00013 0.00000 0.00151 0.00151 -1.43523 D47 2.82636 0.00003 0.00000 0.00165 0.00167 2.82803 D48 -1.28640 -0.00028 0.00000 0.00128 0.00129 -1.28510 D49 0.71520 -0.00008 0.00000 0.00319 0.00320 0.71840 D50 -1.20037 0.00001 0.00000 -0.00011 -0.00010 -1.20047 D51 0.97006 -0.00030 0.00000 -0.00048 -0.00048 0.96957 D52 2.97165 -0.00010 0.00000 0.00142 0.00143 2.97307 D53 1.84759 -0.00028 0.00000 0.00808 0.00807 1.85567 D54 -0.07850 0.00016 0.00000 0.00949 0.00948 -0.06902 D55 -2.79522 -0.00013 0.00000 0.01091 0.01091 -2.78431 D56 -1.30751 -0.00022 0.00000 0.01132 0.01131 -1.29620 D57 3.04959 0.00022 0.00000 0.01272 0.01272 3.06231 D58 0.33286 -0.00007 0.00000 0.01415 0.01415 0.34701 D59 0.07101 -0.00011 0.00000 -0.00747 -0.00748 0.06353 D60 -3.07831 -0.00005 0.00000 -0.00747 -0.00747 -3.08578 D61 -3.05728 -0.00016 0.00000 -0.01067 -0.01068 -3.06796 D62 0.07658 -0.00011 0.00000 -0.01066 -0.01067 0.06591 D63 0.00067 0.00000 0.00000 -0.00073 -0.00072 -0.00005 D64 -1.86326 -0.00013 0.00000 -0.00660 -0.00659 -1.86985 D65 1.68988 -0.00034 0.00000 0.00368 0.00367 1.69356 D66 1.88070 0.00009 0.00000 0.00148 0.00149 1.88219 D67 0.01677 -0.00004 0.00000 -0.00439 -0.00438 0.01238 D68 -2.71328 -0.00025 0.00000 0.00589 0.00588 -2.70740 D69 -1.70992 0.00038 0.00000 0.00076 0.00077 -1.70915 D70 2.70934 0.00026 0.00000 -0.00511 -0.00511 2.70423 D71 -0.02071 0.00005 0.00000 0.00517 0.00516 -0.01555 D72 -1.85376 0.00026 0.00000 -0.00595 -0.00593 -1.85969 D73 1.30230 0.00019 0.00000 -0.00929 -0.00928 1.29302 D74 0.05362 -0.00010 0.00000 -0.00284 -0.00284 0.05078 D75 -3.07351 -0.00017 0.00000 -0.00618 -0.00618 -3.07969 D76 2.80579 0.00010 0.00000 -0.01329 -0.01329 2.79250 D77 -0.32134 0.00004 0.00000 -0.01663 -0.01664 -0.33798 D78 -0.06253 0.00009 0.00000 0.00478 0.00479 -0.05775 D79 3.08619 0.00004 0.00000 0.00516 0.00516 3.09135 D80 3.06487 0.00016 0.00000 0.00806 0.00807 3.07294 D81 -0.06959 0.00010 0.00000 0.00845 0.00845 -0.06115 D82 -0.00057 0.00000 0.00000 0.00050 0.00050 -0.00007 D83 -3.13378 -0.00006 0.00000 0.00049 0.00049 -3.13329 D84 3.13329 0.00006 0.00000 0.00009 0.00009 3.13338 D85 0.00009 0.00000 0.00000 0.00008 0.00008 0.00016 Item Value Threshold Converged? Maximum Force 0.005248 0.000450 NO RMS Force 0.000810 0.000300 NO Maximum Displacement 0.023548 0.001800 NO RMS Displacement 0.005585 0.001200 NO Predicted change in Energy=-1.292357D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002026 0.000067 0.002397 2 1 0 -0.041293 0.003602 1.113035 3 1 0 1.069717 -0.001078 -0.256190 4 6 0 -0.813919 -1.159997 -0.552387 5 1 0 -0.500537 -2.186689 -0.457973 6 6 0 -2.141910 -0.705851 -0.685110 7 1 0 -3.004141 -1.330661 -0.848035 8 6 0 -0.812550 1.155200 -0.560458 9 1 0 -0.490210 2.180854 -0.496038 10 6 0 -2.139717 0.704314 -0.693361 11 1 0 -2.999831 1.329555 -0.866064 12 6 0 -1.196842 -1.502740 -3.255422 13 6 0 -0.162167 -0.730323 -2.512927 14 6 0 -0.155062 0.665570 -2.536494 15 6 0 -1.186596 1.426796 -3.288766 16 6 0 -2.263565 0.624315 -3.957796 17 6 0 -2.268039 -0.709180 -3.942448 18 1 0 0.767379 -1.278722 -2.331385 19 1 0 0.774775 1.212889 -2.359478 20 1 0 -3.031326 1.218325 -4.459442 21 1 0 -3.039725 -1.309426 -4.430473 22 8 0 -1.168391 2.637968 -3.378478 23 8 0 -1.181767 -2.715188 -3.320080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.111488 0.000000 3 H 1.098559 1.763277 0.000000 4 C 1.522925 2.173602 2.231347 0.000000 5 H 2.290506 2.734291 2.698761 1.077599 0.000000 6 C 2.359545 2.854688 3.315905 1.409761 2.222291 7 H 3.395749 3.795329 4.326013 2.216666 2.674503 8 C 1.521405 2.172924 2.229907 2.315212 3.357988 9 H 2.290538 2.744279 2.692903 3.356970 4.367721 10 C 2.359472 2.856125 3.314991 2.292002 3.331699 11 H 3.396013 3.798412 4.324783 3.327834 4.333242 12 C 3.782737 4.763169 4.048169 2.751455 2.962827 13 C 2.624364 3.701467 2.672489 2.110241 2.541324 14 C 2.629361 3.710824 2.672880 2.775512 3.546122 15 C 3.778906 4.765821 4.040580 3.783934 4.641265 16 C 4.604967 5.571096 5.020336 4.108778 4.822735 17 C 4.606304 5.569953 5.022999 3.716210 4.177160 18 H 2.769044 3.763288 2.455650 2.383155 2.437557 19 H 2.765237 3.766523 2.446329 3.379366 4.098692 20 H 5.531129 6.439593 5.997734 5.083148 5.831875 21 H 5.533296 6.437789 6.001993 4.473935 4.795604 22 O 4.445078 5.327657 4.660726 4.747313 5.679146 23 O 4.451160 5.324003 4.671508 3.195943 2.989153 6 7 8 9 10 6 C 0.000000 7 H 1.077206 0.000000 8 C 2.290469 3.326450 0.000000 9 H 3.331205 4.332953 1.077042 0.000000 10 C 1.410191 2.216365 1.407954 2.222607 0.000000 11 H 2.216224 2.660280 2.215398 2.675785 1.077287 12 C 2.852138 3.015204 3.804623 4.656436 3.510592 13 C 2.694605 3.347997 2.791116 3.556741 3.046261 14 C 3.042365 3.866921 2.139334 2.563567 2.708782 15 C 3.498547 4.106604 2.767189 2.975380 2.857717 16 C 3.534772 3.747132 3.732183 4.189436 3.267763 17 C 3.259781 3.240907 4.127011 4.836395 3.545560 18 H 3.391513 4.053071 3.399461 4.113234 3.881592 19 H 3.871967 4.799407 2.399876 2.451439 3.395418 20 H 4.328867 4.420444 4.486538 4.805445 3.904169 21 H 3.898476 3.582678 5.100167 5.844815 4.339489 22 O 4.402624 5.052043 3.204131 2.996222 3.448528 23 O 3.449981 3.368823 4.767781 5.694268 4.417048 11 12 13 14 15 11 H 0.000000 12 C 4.120886 0.000000 13 C 3.873963 1.489456 0.000000 14 C 3.365104 2.510723 1.396110 0.000000 15 C 3.027666 2.929744 2.510885 1.486419 0.000000 16 C 3.255497 2.481047 2.887657 2.543145 1.500479 17 C 3.762459 1.499736 2.545324 2.886402 2.481775 18 H 4.810628 2.182244 1.094420 2.161767 3.471948 19 H 4.060979 3.473418 2.162749 1.093385 2.180896 20 H 3.595237 3.495596 3.977213 3.503735 2.194759 21 H 4.435181 2.194159 3.506092 3.976059 3.496354 22 O 3.373180 4.142635 3.620366 2.371946 1.214627 23 O 5.068283 1.214264 2.372923 3.619067 4.142104 16 17 18 19 20 16 C 0.000000 17 C 1.333591 0.000000 18 H 3.931079 3.483341 0.000000 19 H 3.483181 3.931776 2.491780 0.000000 20 H 1.092682 2.136624 5.019365 4.346985 0.000000 21 H 2.136633 1.092686 4.347546 5.020110 2.527931 22 O 2.364279 3.568009 4.492668 2.616315 2.579612 23 O 3.567807 2.364614 2.615362 4.492282 4.493499 21 22 23 21 H 0.000000 22 O 4.493385 0.000000 23 O 2.580920 5.353491 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 2.425052 -0.078155 -0.526840 2 1 0 3.479517 -0.121398 -0.178070 3 1 0 2.471911 -0.076560 -1.624398 4 6 0 1.617089 -1.207321 0.098846 5 1 0 1.750332 -2.239478 -0.180646 6 6 0 1.142013 -0.737732 1.340303 7 1 0 0.720426 -1.348404 2.121146 8 6 0 1.709023 1.106056 0.105316 9 1 0 1.903977 2.125539 -0.182200 10 6 0 1.195184 0.671455 1.342015 11 1 0 0.818412 1.310070 2.123528 12 6 0 -1.098573 -1.432143 -0.282120 13 6 0 -0.066553 -0.699912 -1.067773 14 6 0 -0.027342 0.695628 -1.075080 15 6 0 -1.002097 1.496005 -0.288511 16 6 0 -1.976568 0.730949 0.557971 17 6 0 -2.020267 -0.601923 0.560746 18 1 0 0.341197 -1.262665 -1.913233 19 1 0 0.423141 1.227764 -1.917330 20 1 0 -2.644956 1.351601 1.159636 21 1 0 -2.727888 -1.174963 1.164782 22 8 0 -1.031244 2.709717 -0.325575 23 8 0 -1.208486 -2.640837 -0.319732 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0633329 1.0471438 0.6824705 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 437.9479665185 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 2_ 2nd Try out\Endo_PM6_TS for MO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 -0.000299 0.001248 -0.005379 Ang= -0.63 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RPM6) = 0.476584932567E-01 A.U. after 15 cycles NFock= 14 Conv=0.99D-08 -V/T= 1.0011 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 0.000007136 -0.000024382 0.000369842 2 1 0.000119793 0.000002545 0.000011397 3 1 -0.000025865 -0.000002207 -0.000078661 4 6 0.001644553 -0.000226566 -0.000665522 5 1 0.000024738 -0.000015835 -0.000053868 6 6 -0.001491341 0.000471083 -0.000169808 7 1 -0.000040996 -0.000004873 0.000043100 8 6 0.001818209 0.000177045 -0.000966448 9 1 0.000002335 0.000045518 0.000038075 10 6 -0.001585028 -0.000486665 -0.000198932 11 1 -0.000041535 0.000008725 0.000045295 12 6 -0.000018838 0.000021225 0.000017614 13 6 -0.000149575 -0.001934879 0.000633468 14 6 -0.000202129 0.001912995 0.000881385 15 6 -0.000098484 0.000046957 -0.000094848 16 6 -0.000026786 0.000037928 0.000049905 17 6 -0.000029650 -0.000026437 0.000042522 18 1 0.000009137 -0.000022795 0.000069053 19 1 0.000057247 0.000047499 0.000048953 20 1 0.000009864 0.000001357 -0.000021992 21 1 0.000009365 -0.000001377 -0.000023429 22 8 0.000004232 -0.000015705 0.000015278 23 8 0.000003620 -0.000011158 0.000007620 ------------------------------------------------------------------- Cartesian Forces: Max 0.001934879 RMS 0.000559465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001639763 RMS 0.000246397 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.06182 0.00354 0.00446 0.00571 0.00712 Eigenvalues --- 0.01033 0.01230 0.01354 0.01528 0.01653 Eigenvalues --- 0.02054 0.02160 0.02217 0.02632 0.02969 Eigenvalues --- 0.02992 0.03032 0.03051 0.03160 0.03260 Eigenvalues --- 0.03867 0.03948 0.04683 0.04845 0.04983 Eigenvalues --- 0.05465 0.05775 0.06559 0.07072 0.07372 Eigenvalues --- 0.09163 0.09445 0.10152 0.10310 0.11371 Eigenvalues --- 0.12916 0.13257 0.13673 0.14384 0.16543 Eigenvalues --- 0.22431 0.25123 0.25301 0.25436 0.25916 Eigenvalues --- 0.26265 0.26769 0.26997 0.27279 0.27749 Eigenvalues --- 0.29363 0.30847 0.31719 0.32987 0.35303 Eigenvalues --- 0.36127 0.38996 0.45996 0.51087 0.58851 Eigenvalues --- 0.72009 0.87656 0.87950 Eigenvectors required to have negative eigenvalues: R12 R7 R17 R6 R11 1 0.59247 0.55532 -0.14184 -0.13311 -0.13283 R9 D68 D70 D77 D58 1 0.13283 -0.13265 0.13246 0.13186 -0.12896 RFO step: Lambda0=4.676709292D-05 Lambda=-2.73921794D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00216411 RMS(Int)= 0.00000618 Iteration 2 RMS(Cart)= 0.00000592 RMS(Int)= 0.00000347 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000347 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.10041 0.00001 0.00000 -0.00001 -0.00001 2.10039 R2 2.07598 -0.00001 0.00000 0.00015 0.00015 2.07613 R3 2.87791 0.00026 0.00000 -0.00079 -0.00079 2.87712 R4 2.87504 0.00028 0.00000 -0.00017 -0.00017 2.87487 R5 2.03637 0.00002 0.00000 -0.00029 -0.00029 2.03608 R6 2.66406 0.00157 0.00000 -0.00062 -0.00062 2.66344 R7 3.98778 -0.00083 0.00000 0.01772 0.01772 4.00549 R8 2.03562 0.00003 0.00000 -0.00017 -0.00017 2.03546 R9 2.66487 -0.00015 0.00000 0.00225 0.00225 2.66713 R10 2.03531 0.00005 0.00000 -0.00007 -0.00007 2.03525 R11 2.66065 0.00164 0.00000 0.00007 0.00007 2.66072 R12 4.04275 -0.00095 0.00000 0.00687 0.00687 4.04963 R13 2.03578 0.00003 0.00000 -0.00019 -0.00019 2.03559 R14 2.81466 -0.00008 0.00000 -0.00050 -0.00050 2.81416 R15 2.83409 0.00010 0.00000 0.00014 0.00014 2.83423 R16 2.29463 0.00001 0.00000 -0.00001 -0.00001 2.29462 R17 2.63827 0.00147 0.00000 -0.00055 -0.00055 2.63771 R18 2.06815 0.00003 0.00000 -0.00045 -0.00045 2.06770 R19 2.80892 0.00004 0.00000 0.00073 0.00073 2.80966 R20 2.06620 0.00008 0.00000 -0.00003 -0.00003 2.06617 R21 2.83549 0.00007 0.00000 -0.00016 -0.00016 2.83533 R22 2.29531 -0.00002 0.00000 -0.00015 -0.00015 2.29516 R23 2.52012 0.00018 0.00000 0.00009 0.00009 2.52021 R24 2.06487 0.00000 0.00000 0.00001 0.00001 2.06488 R25 2.06488 0.00000 0.00000 0.00001 0.00001 2.06489 A1 1.84740 0.00000 0.00000 -0.00047 -0.00047 1.84693 A2 1.92362 0.00000 0.00000 0.00042 0.00041 1.92404 A3 1.92452 0.00002 0.00000 0.00024 0.00024 1.92476 A4 2.01992 -0.00003 0.00000 -0.00051 -0.00051 2.01941 A5 2.01981 -0.00005 0.00000 -0.00050 -0.00050 2.01931 A6 1.72816 0.00007 0.00000 0.00095 0.00095 1.72911 A7 2.13888 0.00002 0.00000 0.00083 0.00082 2.13970 A8 1.86879 0.00003 0.00000 0.00141 0.00140 1.87019 A9 1.58867 0.00001 0.00000 -0.00322 -0.00322 1.58545 A10 2.20077 -0.00006 0.00000 0.00106 0.00105 2.20181 A11 1.75745 -0.00008 0.00000 -0.00317 -0.00317 1.75428 A12 1.70911 0.00010 0.00000 -0.00152 -0.00152 1.70760 A13 2.19124 0.00005 0.00000 0.00082 0.00082 2.19206 A14 1.89782 -0.00006 0.00000 -0.00022 -0.00022 1.89759 A15 2.18999 0.00001 0.00000 -0.00050 -0.00050 2.18948 A16 2.14202 0.00003 0.00000 0.00007 0.00006 2.14208 A17 1.87179 0.00001 0.00000 0.00077 0.00077 1.87256 A18 1.57419 0.00004 0.00000 -0.00027 -0.00027 1.57393 A19 2.20523 -0.00006 0.00000 0.00011 0.00011 2.20533 A20 1.75302 -0.00008 0.00000 -0.00199 -0.00200 1.75103 A21 1.70037 0.00011 0.00000 0.00005 0.00005 1.70043 A22 1.89774 -0.00008 0.00000 -0.00018 -0.00019 1.89755 A23 2.18961 0.00003 0.00000 -0.00043 -0.00043 2.18918 A24 2.19181 0.00006 0.00000 0.00069 0.00069 2.19250 A25 2.03771 -0.00007 0.00000 -0.00010 -0.00009 2.03761 A26 2.13617 0.00002 0.00000 0.00003 0.00002 2.13620 A27 2.10926 0.00004 0.00000 0.00007 0.00007 2.10932 A28 1.71428 0.00008 0.00000 -0.00327 -0.00327 1.71102 A29 1.79347 -0.00009 0.00000 -0.00140 -0.00140 1.79207 A30 1.57698 0.00000 0.00000 -0.00490 -0.00490 1.57208 A31 2.11021 -0.00008 0.00000 0.00050 0.00049 2.11070 A32 1.99637 0.00008 0.00000 0.00178 0.00175 1.99813 A33 2.09380 0.00001 0.00000 0.00182 0.00180 2.09560 A34 1.78409 -0.00005 0.00000 0.00047 0.00047 1.78456 A35 1.70820 0.00008 0.00000 -0.00181 -0.00182 1.70639 A36 1.56805 -0.00001 0.00000 -0.00337 -0.00336 1.56469 A37 2.11420 -0.00009 0.00000 -0.00037 -0.00036 2.11384 A38 2.09681 0.00001 0.00000 0.00122 0.00122 2.09803 A39 1.99956 0.00008 0.00000 0.00103 0.00102 2.00058 A40 2.03741 -0.00008 0.00000 -0.00002 -0.00002 2.03739 A41 2.13844 0.00003 0.00000 -0.00046 -0.00046 2.13797 A42 2.10728 0.00005 0.00000 0.00048 0.00048 2.10776 A43 2.13182 0.00015 0.00000 -0.00005 -0.00006 2.13176 A44 2.00235 -0.00008 0.00000 0.00005 0.00005 2.00240 A45 2.14899 -0.00008 0.00000 0.00000 0.00001 2.14900 A46 2.13172 0.00017 0.00000 -0.00004 -0.00004 2.13168 A47 2.00243 -0.00008 0.00000 0.00003 0.00003 2.00247 A48 2.14900 -0.00008 0.00000 0.00000 0.00001 2.14901 D1 -1.23708 0.00002 0.00000 -0.00328 -0.00328 -1.24036 D2 1.52048 -0.00001 0.00000 0.00502 0.00502 1.52550 D3 -3.04160 0.00010 0.00000 0.00251 0.00251 -3.03909 D4 0.85793 0.00000 0.00000 -0.00393 -0.00393 0.85400 D5 -2.66770 -0.00003 0.00000 0.00437 0.00437 -2.66333 D6 -0.94659 0.00008 0.00000 0.00186 0.00186 -0.94473 D7 3.02840 -0.00003 0.00000 -0.00415 -0.00415 3.02424 D8 -0.49723 -0.00006 0.00000 0.00415 0.00415 -0.49308 D9 1.22388 0.00005 0.00000 0.00164 0.00164 1.22551 D10 1.26389 -0.00005 0.00000 -0.00226 -0.00226 1.26163 D11 -1.52156 0.00002 0.00000 -0.00481 -0.00481 -1.52638 D12 3.05405 -0.00012 0.00000 -0.00482 -0.00482 3.04923 D13 -0.83173 -0.00003 0.00000 -0.00148 -0.00148 -0.83321 D14 2.66600 0.00004 0.00000 -0.00403 -0.00403 2.66197 D15 0.95842 -0.00009 0.00000 -0.00404 -0.00404 0.95439 D16 -3.00228 -0.00001 0.00000 -0.00125 -0.00125 -3.00353 D17 0.49545 0.00006 0.00000 -0.00380 -0.00380 0.49165 D18 -1.21212 -0.00007 0.00000 -0.00381 -0.00381 -1.21593 D19 -2.89946 0.00004 0.00000 -0.00234 -0.00235 -2.90181 D20 0.33569 0.00001 0.00000 -0.00336 -0.00336 0.33233 D21 -0.15941 0.00004 0.00000 0.00627 0.00627 -0.15314 D22 3.07574 0.00001 0.00000 0.00525 0.00526 3.08100 D23 1.75126 -0.00001 0.00000 0.00132 0.00132 1.75258 D24 -1.29678 -0.00004 0.00000 0.00030 0.00030 -1.29647 D25 -2.84464 0.00010 0.00000 0.00051 0.00051 -2.84413 D26 -0.67364 0.00002 0.00000 -0.00063 -0.00063 -0.67427 D27 1.43646 0.00002 0.00000 -0.00026 -0.00026 1.43621 D28 1.28419 0.00009 0.00000 0.00089 0.00088 1.28507 D29 -2.82799 0.00000 0.00000 -0.00026 -0.00026 -2.82825 D30 -0.71789 0.00000 0.00000 0.00012 0.00012 -0.71777 D31 -0.97023 0.00014 0.00000 0.00135 0.00135 -0.96888 D32 1.20078 0.00006 0.00000 0.00021 0.00021 1.20099 D33 -2.97231 0.00006 0.00000 0.00058 0.00058 -2.97172 D34 -0.00425 0.00001 0.00000 0.00086 0.00086 -0.00339 D35 3.04532 0.00004 0.00000 0.00171 0.00171 3.04703 D36 -3.05237 -0.00002 0.00000 -0.00025 -0.00025 -3.05262 D37 -0.00279 0.00001 0.00000 0.00060 0.00060 -0.00219 D38 -0.32955 -0.00002 0.00000 0.00214 0.00214 -0.32741 D39 2.90421 -0.00005 0.00000 0.00136 0.00136 2.90556 D40 -3.09841 0.00003 0.00000 -0.00053 -0.00053 -3.09893 D41 0.13535 0.00000 0.00000 -0.00131 -0.00131 0.13404 D42 1.28530 0.00006 0.00000 0.00198 0.00198 1.28728 D43 -1.76413 0.00003 0.00000 0.00120 0.00120 -1.76293 D44 0.67440 -0.00003 0.00000 -0.00009 -0.00010 0.67431 D45 2.84445 -0.00012 0.00000 -0.00099 -0.00099 2.84346 D46 -1.43523 -0.00003 0.00000 -0.00057 -0.00057 -1.43580 D47 2.82803 0.00000 0.00000 -0.00034 -0.00034 2.82769 D48 -1.28510 -0.00009 0.00000 -0.00123 -0.00123 -1.28633 D49 0.71840 0.00000 0.00000 -0.00081 -0.00081 0.71759 D50 -1.20047 -0.00005 0.00000 -0.00084 -0.00084 -1.20132 D51 0.96957 -0.00014 0.00000 -0.00173 -0.00173 0.96784 D52 2.97307 -0.00005 0.00000 -0.00131 -0.00131 2.97176 D53 1.85567 -0.00005 0.00000 -0.00292 -0.00292 1.85275 D54 -0.06902 0.00002 0.00000 0.00086 0.00086 -0.06815 D55 -2.78431 -0.00001 0.00000 -0.00958 -0.00958 -2.79389 D56 -1.29620 -0.00005 0.00000 -0.00327 -0.00327 -1.29947 D57 3.06231 0.00003 0.00000 0.00051 0.00051 3.06282 D58 0.34701 0.00000 0.00000 -0.00993 -0.00993 0.33708 D59 0.06353 0.00000 0.00000 0.00041 0.00041 0.06394 D60 -3.08578 -0.00001 0.00000 0.00007 0.00007 -3.08571 D61 -3.06796 -0.00001 0.00000 0.00075 0.00075 -3.06721 D62 0.06591 -0.00002 0.00000 0.00042 0.00042 0.06633 D63 -0.00005 0.00000 0.00000 0.00030 0.00030 0.00025 D64 -1.86985 -0.00002 0.00000 0.00238 0.00237 -1.86747 D65 1.69356 -0.00004 0.00000 -0.00307 -0.00307 1.69048 D66 1.88219 0.00001 0.00000 -0.00453 -0.00453 1.87766 D67 0.01238 -0.00002 0.00000 -0.00245 -0.00245 0.00993 D68 -2.70740 -0.00003 0.00000 -0.00790 -0.00790 -2.71530 D69 -1.70915 0.00006 0.00000 0.00646 0.00646 -1.70269 D70 2.70423 0.00003 0.00000 0.00853 0.00853 2.71277 D71 -0.01555 0.00001 0.00000 0.00308 0.00309 -0.01246 D72 -1.85969 0.00004 0.00000 0.00353 0.00353 -1.85616 D73 1.29302 0.00003 0.00000 0.00363 0.00363 1.29665 D74 0.05078 0.00000 0.00000 0.00272 0.00272 0.05350 D75 -3.07969 -0.00001 0.00000 0.00282 0.00282 -3.07687 D76 2.79250 0.00000 0.00000 0.00795 0.00795 2.80044 D77 -0.33798 -0.00001 0.00000 0.00805 0.00805 -0.32993 D78 -0.05775 0.00000 0.00000 -0.00145 -0.00145 -0.05919 D79 3.09135 0.00001 0.00000 -0.00111 -0.00111 3.09024 D80 3.07294 0.00001 0.00000 -0.00156 -0.00156 3.07138 D81 -0.06115 0.00002 0.00000 -0.00122 -0.00122 -0.06237 D82 -0.00007 0.00000 0.00000 -0.00006 -0.00006 -0.00013 D83 -3.13329 0.00001 0.00000 0.00030 0.00030 -3.13299 D84 3.13338 -0.00001 0.00000 -0.00042 -0.00042 3.13296 D85 0.00016 0.00000 0.00000 -0.00006 -0.00006 0.00011 Item Value Threshold Converged? Maximum Force 0.001640 0.000450 NO RMS Force 0.000246 0.000300 YES Maximum Displacement 0.008198 0.001800 NO RMS Displacement 0.002165 0.001200 NO Predicted change in Energy= 9.695937D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000934 -0.000470 0.002476 2 1 0 -0.039273 0.004757 1.113216 3 1 0 1.068098 -0.002658 -0.258618 4 6 0 -0.816114 -1.160938 -0.548687 5 1 0 -0.501729 -2.187400 -0.456882 6 6 0 -2.143367 -0.706870 -0.685517 7 1 0 -3.005782 -1.331042 -0.849329 8 6 0 -0.813477 1.154794 -0.560108 9 1 0 -0.490571 2.180283 -0.496492 10 6 0 -2.140662 0.704479 -0.695139 11 1 0 -3.000551 1.329422 -0.869401 12 6 0 -1.194980 -1.502276 -3.256588 13 6 0 -0.158687 -0.729673 -2.517080 14 6 0 -0.152386 0.665958 -2.539077 15 6 0 -1.185546 1.427185 -3.289885 16 6 0 -2.264406 0.624631 -3.955581 17 6 0 -2.268576 -0.708913 -3.940254 18 1 0 0.768658 -1.279209 -2.329270 19 1 0 0.775622 1.214825 -2.357416 20 1 0 -3.033658 1.218511 -4.455108 21 1 0 -3.041508 -1.309307 -4.426135 22 8 0 -1.166401 2.638190 -3.380592 23 8 0 -1.179329 -2.714678 -3.321904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.111480 0.000000 3 H 1.098641 1.763024 0.000000 4 C 1.522509 2.173534 2.230697 0.000000 5 H 2.290489 2.735804 2.697547 1.077446 0.000000 6 C 2.360161 2.858158 3.315368 1.409433 2.222435 7 H 3.396518 3.799489 4.325510 2.216746 2.675377 8 C 1.521315 2.173014 2.229554 2.315762 3.358289 9 H 2.290465 2.743673 2.692817 3.357449 4.367877 10 C 2.360096 2.859300 3.314624 2.292522 3.332541 11 H 3.396718 3.801931 4.324511 3.328140 4.333857 12 C 3.782476 4.764661 4.044527 2.755500 2.964515 13 C 2.627808 3.705765 2.670993 2.119616 2.546971 14 C 2.631943 3.713385 2.671539 2.782039 3.549539 15 C 3.779626 4.767026 4.038804 3.788011 4.643138 16 C 4.603122 5.570293 5.016633 4.110077 4.822389 17 C 4.604094 5.569262 5.018628 3.717082 4.176308 18 H 2.767961 3.761919 2.450887 2.386623 2.438140 19 H 2.765172 3.764785 2.443923 3.383693 4.101072 20 H 5.528537 6.437839 5.993845 5.083248 5.830669 21 H 5.530108 6.436194 5.997031 4.473142 4.793380 22 O 4.446386 5.329137 4.659805 4.751396 5.681213 23 O 4.451004 5.325912 4.667944 3.199494 2.990905 6 7 8 9 10 6 C 0.000000 7 H 1.077118 0.000000 8 C 2.291316 3.327046 0.000000 9 H 3.332134 4.333611 1.077007 0.000000 10 C 1.411384 2.217104 1.407991 2.222670 0.000000 11 H 2.216994 2.660545 2.215728 2.676383 1.077186 12 C 2.853510 3.017154 3.804809 4.655703 3.510712 13 C 2.700759 3.353951 2.794585 3.558197 3.050325 14 C 3.047023 3.871063 2.142971 2.565094 2.711980 15 C 3.500621 4.108210 2.768450 2.975431 2.857841 16 C 3.532827 3.744742 3.730350 4.187104 3.263766 17 C 3.257146 3.237952 4.125059 4.834072 3.541865 18 H 3.392549 4.054542 3.399626 4.112520 3.881951 19 H 3.874101 4.801540 2.399824 2.449162 3.395340 20 H 4.325451 4.416180 4.483781 4.802389 3.898594 21 H 3.893817 3.577050 5.097263 5.841799 4.334419 22 O 4.405374 5.054248 3.206267 2.997409 3.449650 23 O 3.451260 3.371053 4.768037 5.693679 4.417543 11 12 13 14 15 11 H 0.000000 12 C 4.120347 0.000000 13 C 3.876971 1.489192 0.000000 14 C 3.367498 2.510590 1.395818 0.000000 15 C 3.026969 2.929665 2.510717 1.486808 0.000000 16 C 3.250099 2.481128 2.887469 2.543387 1.500395 17 C 3.757756 1.499810 2.545090 2.886490 2.481703 18 H 4.810728 2.183015 1.094181 2.162410 3.473652 19 H 4.060394 3.474827 2.163215 1.093369 2.181920 20 H 3.587574 3.495693 3.977038 3.504029 2.194723 21 H 4.428874 2.194252 3.505870 3.976139 3.496291 22 O 3.373879 4.142421 3.619895 2.371935 1.214549 23 O 5.068171 1.214261 2.372698 3.618857 4.141991 16 17 18 19 20 16 C 0.000000 17 C 1.333639 0.000000 18 H 3.933061 3.485010 0.000000 19 H 3.484857 3.933610 2.494203 0.000000 20 H 1.092689 2.136677 5.021494 4.348671 0.000000 21 H 2.136685 1.092693 4.349151 5.022083 2.527996 22 O 2.364456 3.568069 4.493968 2.616163 2.580063 23 O 3.567901 2.364721 2.615444 4.493669 4.493624 21 22 23 21 H 0.000000 22 O 4.493542 0.000000 23 O 2.581105 5.353205 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 2.425100 -0.064517 -0.527284 2 1 0 3.481107 -0.099994 -0.182348 3 1 0 2.468450 -0.063425 -1.625069 4 6 0 1.627415 -1.199002 0.100947 5 1 0 1.764223 -2.230002 -0.180503 6 6 0 1.146892 -0.732315 1.341028 7 1 0 0.728639 -1.344887 2.122056 8 6 0 1.703013 1.115521 0.105568 9 1 0 1.891157 2.136030 -0.182712 10 6 0 1.190711 0.678388 1.342055 11 1 0 0.809420 1.314431 2.123334 12 6 0 -1.090708 -1.438041 -0.283047 13 6 0 -0.066042 -0.699396 -1.071815 14 6 0 -0.033700 0.696035 -1.077726 15 6 0 -1.011498 1.490548 -0.288259 16 6 0 -1.978111 0.719505 0.561644 17 6 0 -2.013971 -0.613650 0.563943 18 1 0 0.349655 -1.260985 -1.913863 19 1 0 0.416990 1.232306 -1.917218 20 1 0 -2.647991 1.335956 1.165976 21 1 0 -2.716028 -1.191120 1.170260 22 8 0 -1.048457 2.703939 -0.326283 23 8 0 -1.194071 -2.647284 -0.321496 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0624134 1.0465638 0.6825158 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 437.8769378597 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 2_ 2nd Try out\Endo_PM6_TS for MO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.000103 -0.000292 -0.002899 Ang= -0.33 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RPM6) = 0.476631348056E-01 A.U. after 15 cycles NFock= 14 Conv=0.43D-08 -V/T= 1.0011 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 -0.000035318 -0.000020642 -0.000076785 2 1 0.000033760 0.000002441 0.000000834 3 1 -0.000003929 -0.000000848 -0.000033104 4 6 -0.000069642 -0.000049984 0.000434767 5 1 0.000019252 0.000019154 -0.000062225 6 6 -0.000011667 -0.000107908 -0.000060342 7 1 -0.000006580 -0.000000828 -0.000000568 8 6 0.000084337 0.000028330 0.000163955 9 1 -0.000001083 0.000005102 0.000008327 10 6 -0.000100899 0.000089213 -0.000084806 11 1 -0.000006775 0.000002979 -0.000000298 12 6 0.000017451 0.000057681 0.000106033 13 6 0.000139307 -0.000031689 -0.000440108 14 6 0.000077579 0.000009436 -0.000157330 15 6 -0.000042819 -0.000000972 0.000029680 16 6 -0.000003252 -0.000015646 0.000015963 17 6 -0.000006444 0.000023850 0.000009766 18 1 -0.000065363 -0.000002247 0.000092533 19 1 -0.000022931 0.000016897 0.000066957 20 1 0.000006899 -0.000001812 -0.000007202 21 1 0.000007095 0.000002039 -0.000009163 22 8 -0.000003763 -0.000002644 0.000002984 23 8 -0.000005215 -0.000021901 0.000000132 ------------------------------------------------------------------- Cartesian Forces: Max 0.000440108 RMS 0.000090829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000212941 RMS 0.000028185 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.06602 0.00353 0.00467 0.00502 0.00628 Eigenvalues --- 0.01026 0.01213 0.01354 0.01525 0.01651 Eigenvalues --- 0.02056 0.02159 0.02224 0.02625 0.02970 Eigenvalues --- 0.02995 0.03033 0.03060 0.03160 0.03259 Eigenvalues --- 0.03821 0.03949 0.04684 0.04844 0.04984 Eigenvalues --- 0.05460 0.05775 0.06493 0.06953 0.07372 Eigenvalues --- 0.09125 0.09445 0.10151 0.10310 0.11369 Eigenvalues --- 0.12916 0.13258 0.13673 0.14384 0.16541 Eigenvalues --- 0.22428 0.25123 0.25302 0.25436 0.25916 Eigenvalues --- 0.26264 0.26769 0.26996 0.27280 0.27749 Eigenvalues --- 0.29364 0.30849 0.31716 0.33014 0.35315 Eigenvalues --- 0.36122 0.38993 0.45993 0.51103 0.58928 Eigenvalues --- 0.72011 0.87656 0.87950 Eigenvectors required to have negative eigenvalues: R7 R12 D70 D68 D58 1 0.58124 0.56493 0.13968 -0.13767 -0.13623 R17 R9 D77 R6 R11 1 -0.13522 0.13356 0.13176 -0.12817 -0.12288 RFO step: Lambda0=9.690018128D-07 Lambda=-2.72121726D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00142728 RMS(Int)= 0.00000159 Iteration 2 RMS(Cart)= 0.00000158 RMS(Int)= 0.00000093 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000093 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.10039 0.00000 0.00000 -0.00008 -0.00008 2.10032 R2 2.07613 0.00000 0.00000 0.00016 0.00016 2.07629 R3 2.87712 -0.00002 0.00000 -0.00061 -0.00061 2.87651 R4 2.87487 0.00000 0.00000 0.00017 0.00017 2.87504 R5 2.03608 -0.00002 0.00000 -0.00015 -0.00015 2.03593 R6 2.66344 0.00003 0.00000 0.00053 0.00053 2.66397 R7 4.00549 0.00021 0.00000 0.00544 0.00544 4.01093 R8 2.03546 0.00001 0.00000 0.00001 0.00001 2.03547 R9 2.66713 0.00009 0.00000 -0.00039 -0.00039 2.66674 R10 2.03525 0.00001 0.00000 0.00014 0.00014 2.03538 R11 2.66072 0.00010 0.00000 0.00144 0.00144 2.66216 R12 4.04963 0.00010 0.00000 -0.01009 -0.01009 4.03954 R13 2.03559 0.00001 0.00000 -0.00003 -0.00003 2.03555 R14 2.81416 -0.00008 0.00000 -0.00101 -0.00101 2.81315 R15 2.83423 0.00001 0.00000 0.00018 0.00018 2.83441 R16 2.29462 0.00002 0.00000 0.00017 0.00017 2.29479 R17 2.63771 0.00003 0.00000 0.00094 0.00094 2.63865 R18 2.06770 -0.00004 0.00000 -0.00040 -0.00040 2.06730 R19 2.80966 0.00000 0.00000 0.00053 0.00053 2.81019 R20 2.06617 0.00000 0.00000 0.00013 0.00013 2.06630 R21 2.83533 -0.00001 0.00000 -0.00019 -0.00019 2.83514 R22 2.29516 0.00000 0.00000 -0.00002 -0.00002 2.29515 R23 2.52021 -0.00002 0.00000 -0.00004 -0.00004 2.52017 R24 2.06488 0.00000 0.00000 0.00000 0.00000 2.06489 R25 2.06489 0.00000 0.00000 0.00000 0.00000 2.06489 A1 1.84693 0.00000 0.00000 -0.00020 -0.00020 1.84673 A2 1.92404 -0.00002 0.00000 0.00069 0.00069 1.92473 A3 1.92476 0.00000 0.00000 0.00039 0.00039 1.92515 A4 2.01941 0.00000 0.00000 -0.00039 -0.00039 2.01902 A5 2.01931 -0.00002 0.00000 -0.00030 -0.00030 2.01900 A6 1.72911 0.00003 0.00000 -0.00009 -0.00009 1.72902 A7 2.13970 0.00000 0.00000 0.00065 0.00065 2.14034 A8 1.87019 0.00002 0.00000 0.00048 0.00048 1.87068 A9 1.58545 -0.00002 0.00000 -0.00184 -0.00183 1.58361 A10 2.20181 -0.00001 0.00000 0.00027 0.00026 2.20208 A11 1.75428 -0.00001 0.00000 -0.00061 -0.00061 1.75368 A12 1.70760 -0.00002 0.00000 -0.00111 -0.00111 1.70649 A13 2.19206 0.00001 0.00000 -0.00012 -0.00012 2.19193 A14 1.89759 -0.00001 0.00000 -0.00016 -0.00016 1.89743 A15 2.18948 0.00000 0.00000 0.00032 0.00032 2.18981 A16 2.14208 0.00001 0.00000 -0.00021 -0.00022 2.14186 A17 1.87256 0.00001 0.00000 -0.00033 -0.00034 1.87222 A18 1.57393 0.00000 0.00000 0.00218 0.00218 1.57611 A19 2.20533 -0.00001 0.00000 -0.00098 -0.00099 2.20435 A20 1.75103 -0.00001 0.00000 0.00058 0.00058 1.75160 A21 1.70043 -0.00001 0.00000 0.00148 0.00148 1.70191 A22 1.89755 -0.00003 0.00000 -0.00013 -0.00013 1.89743 A23 2.18918 0.00002 0.00000 0.00040 0.00040 2.18958 A24 2.19250 0.00002 0.00000 -0.00028 -0.00028 2.19222 A25 2.03761 -0.00001 0.00000 0.00005 0.00005 2.03766 A26 2.13620 0.00001 0.00000 0.00037 0.00037 2.13657 A27 2.10932 0.00000 0.00000 -0.00042 -0.00042 2.10890 A28 1.71102 -0.00001 0.00000 -0.00118 -0.00118 1.70984 A29 1.79207 -0.00002 0.00000 -0.00136 -0.00136 1.79071 A30 1.57208 -0.00002 0.00000 -0.00126 -0.00125 1.57083 A31 2.11070 0.00001 0.00000 0.00048 0.00048 2.11118 A32 1.99813 0.00001 0.00000 0.00078 0.00078 1.99891 A33 2.09560 0.00000 0.00000 0.00035 0.00034 2.09595 A34 1.78456 0.00001 0.00000 0.00127 0.00127 1.78583 A35 1.70639 -0.00002 0.00000 0.00040 0.00041 1.70679 A36 1.56469 -0.00002 0.00000 0.00144 0.00144 1.56613 A37 2.11384 0.00000 0.00000 -0.00060 -0.00061 2.11323 A38 2.09803 0.00000 0.00000 -0.00052 -0.00052 2.09751 A39 2.00058 0.00001 0.00000 -0.00011 -0.00011 2.00047 A40 2.03739 -0.00002 0.00000 0.00012 0.00012 2.03751 A41 2.13797 0.00001 0.00000 -0.00024 -0.00024 2.13773 A42 2.10776 0.00001 0.00000 0.00012 0.00012 2.10788 A43 2.13176 0.00000 0.00000 0.00007 0.00007 2.13183 A44 2.00240 0.00000 0.00000 -0.00004 -0.00004 2.00236 A45 2.14900 0.00000 0.00000 -0.00003 -0.00003 2.14896 A46 2.13168 0.00001 0.00000 0.00010 0.00010 2.13178 A47 2.00247 0.00000 0.00000 -0.00006 -0.00006 2.00240 A48 2.14901 -0.00001 0.00000 -0.00004 -0.00004 2.14897 D1 -1.24036 -0.00001 0.00000 -0.00303 -0.00303 -1.24339 D2 1.52550 0.00004 0.00000 0.00051 0.00051 1.52601 D3 -3.03909 0.00001 0.00000 -0.00120 -0.00119 -3.04029 D4 0.85400 -0.00002 0.00000 -0.00304 -0.00304 0.85096 D5 -2.66333 0.00003 0.00000 0.00051 0.00051 -2.66282 D6 -0.94473 0.00001 0.00000 -0.00120 -0.00120 -0.94593 D7 3.02424 -0.00002 0.00000 -0.00367 -0.00367 3.02057 D8 -0.49308 0.00003 0.00000 -0.00013 -0.00013 -0.49321 D9 1.22551 0.00001 0.00000 -0.00184 -0.00184 1.22368 D10 1.26163 -0.00001 0.00000 -0.00456 -0.00456 1.25707 D11 -1.52638 -0.00003 0.00000 -0.00024 -0.00024 -1.52662 D12 3.04923 -0.00002 0.00000 -0.00246 -0.00246 3.04676 D13 -0.83321 0.00000 0.00000 -0.00439 -0.00439 -0.83760 D14 2.66197 -0.00002 0.00000 -0.00007 -0.00007 2.66190 D15 0.95439 -0.00002 0.00000 -0.00229 -0.00229 0.95210 D16 -3.00353 -0.00001 0.00000 -0.00369 -0.00369 -3.00722 D17 0.49165 -0.00003 0.00000 0.00063 0.00063 0.49228 D18 -1.21593 -0.00003 0.00000 -0.00159 -0.00159 -1.21753 D19 -2.90181 -0.00002 0.00000 -0.00019 -0.00020 -2.90200 D20 0.33233 -0.00003 0.00000 -0.00062 -0.00062 0.33171 D21 -0.15314 0.00003 0.00000 0.00362 0.00362 -0.14952 D22 3.08100 0.00003 0.00000 0.00320 0.00320 3.08419 D23 1.75258 0.00000 0.00000 0.00202 0.00202 1.75460 D24 -1.29647 0.00000 0.00000 0.00160 0.00160 -1.29487 D25 -2.84413 0.00001 0.00000 0.00048 0.00048 -2.84365 D26 -0.67427 0.00001 0.00000 0.00012 0.00012 -0.67414 D27 1.43621 0.00000 0.00000 -0.00003 -0.00004 1.43617 D28 1.28507 0.00001 0.00000 0.00033 0.00033 1.28540 D29 -2.82825 0.00001 0.00000 -0.00003 -0.00003 -2.82828 D30 -0.71777 0.00000 0.00000 -0.00019 -0.00019 -0.71796 D31 -0.96888 0.00003 0.00000 0.00063 0.00063 -0.96824 D32 1.20099 0.00003 0.00000 0.00027 0.00027 1.20126 D33 -2.97172 0.00002 0.00000 0.00012 0.00012 -2.97161 D34 -0.00339 0.00000 0.00000 0.00119 0.00119 -0.00221 D35 3.04703 0.00002 0.00000 0.00112 0.00112 3.04815 D36 -3.05262 0.00000 0.00000 0.00079 0.00079 -3.05182 D37 -0.00219 0.00001 0.00000 0.00073 0.00073 -0.00146 D38 -0.32741 0.00003 0.00000 -0.00110 -0.00110 -0.32852 D39 2.90556 0.00002 0.00000 -0.00108 -0.00108 2.90449 D40 -3.09893 0.00000 0.00000 0.00321 0.00321 -3.09573 D41 0.13404 -0.00001 0.00000 0.00323 0.00323 0.13728 D42 1.28728 0.00003 0.00000 0.00162 0.00162 1.28890 D43 -1.76293 0.00002 0.00000 0.00165 0.00165 -1.76128 D44 0.67431 -0.00001 0.00000 0.00010 0.00010 0.67440 D45 2.84346 -0.00002 0.00000 -0.00001 -0.00001 2.84345 D46 -1.43580 -0.00001 0.00000 0.00012 0.00012 -1.43568 D47 2.82769 -0.00001 0.00000 0.00043 0.00043 2.82812 D48 -1.28633 -0.00001 0.00000 0.00032 0.00032 -1.28601 D49 0.71759 0.00000 0.00000 0.00045 0.00045 0.71804 D50 -1.20132 -0.00002 0.00000 0.00007 0.00007 -1.20125 D51 0.96784 -0.00002 0.00000 -0.00004 -0.00004 0.96780 D52 2.97176 -0.00001 0.00000 0.00009 0.00009 2.97185 D53 1.85275 -0.00001 0.00000 0.00209 0.00209 1.85483 D54 -0.06815 0.00002 0.00000 0.00439 0.00439 -0.06376 D55 -2.79389 -0.00004 0.00000 0.00028 0.00028 -2.79362 D56 -1.29947 -0.00001 0.00000 0.00212 0.00211 -1.29735 D57 3.06282 0.00002 0.00000 0.00442 0.00442 3.06724 D58 0.33708 -0.00004 0.00000 0.00030 0.00030 0.33738 D59 0.06394 -0.00002 0.00000 -0.00269 -0.00269 0.06125 D60 -3.08571 -0.00001 0.00000 -0.00285 -0.00285 -3.08857 D61 -3.06721 -0.00002 0.00000 -0.00272 -0.00272 -3.06993 D62 0.06633 -0.00001 0.00000 -0.00289 -0.00289 0.06344 D63 0.00025 0.00000 0.00000 -0.00021 -0.00021 0.00005 D64 -1.86747 0.00001 0.00000 -0.00134 -0.00134 -1.86882 D65 1.69048 -0.00002 0.00000 0.00214 0.00214 1.69262 D66 1.87766 -0.00003 0.00000 -0.00242 -0.00242 1.87524 D67 0.00993 -0.00001 0.00000 -0.00356 -0.00356 0.00637 D68 -2.71530 -0.00005 0.00000 -0.00007 -0.00008 -2.71537 D69 -1.70269 0.00004 0.00000 0.00203 0.00203 -1.70066 D70 2.71277 0.00005 0.00000 0.00089 0.00089 2.71366 D71 -0.01246 0.00001 0.00000 0.00437 0.00437 -0.00809 D72 -1.85616 -0.00001 0.00000 -0.00071 -0.00071 -1.85687 D73 1.29665 -0.00001 0.00000 -0.00086 -0.00086 1.29579 D74 0.05350 -0.00001 0.00000 0.00090 0.00090 0.05440 D75 -3.07687 -0.00001 0.00000 0.00075 0.00075 -3.07612 D76 2.80044 0.00003 0.00000 -0.00248 -0.00248 2.79796 D77 -0.32993 0.00003 0.00000 -0.00263 -0.00263 -0.33256 D78 -0.05919 0.00001 0.00000 0.00084 0.00084 -0.05836 D79 3.09024 0.00001 0.00000 0.00114 0.00114 3.09138 D80 3.07138 0.00001 0.00000 0.00098 0.00098 3.07236 D81 -0.06237 0.00001 0.00000 0.00129 0.00129 -0.06108 D82 -0.00013 0.00000 0.00000 0.00016 0.00016 0.00002 D83 -3.13299 0.00000 0.00000 0.00033 0.00033 -3.13265 D84 3.13296 0.00000 0.00000 -0.00018 -0.00018 3.13278 D85 0.00011 0.00000 0.00000 0.00000 0.00000 0.00010 Item Value Threshold Converged? Maximum Force 0.000213 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.006055 0.001800 NO RMS Displacement 0.001427 0.001200 NO Predicted change in Energy=-8.760306D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001180 -0.000929 0.001966 2 1 0 -0.038199 0.006942 1.112680 3 1 0 1.068281 -0.004342 -0.259719 4 6 0 -0.816300 -1.161846 -0.546707 5 1 0 -0.501516 -2.188190 -0.455895 6 6 0 -2.143744 -0.707858 -0.684819 7 1 0 -3.006091 -1.332398 -0.847612 8 6 0 -0.812590 1.153588 -0.563312 9 1 0 -0.490524 2.179365 -0.498858 10 6 0 -2.140752 0.703267 -0.696668 11 1 0 -3.000374 1.328458 -0.871250 12 6 0 -1.195282 -1.501621 -3.255550 13 6 0 -0.158364 -0.729265 -2.517739 14 6 0 -0.152931 0.666898 -2.537509 15 6 0 -1.186261 1.428029 -3.288732 16 6 0 -2.264101 0.625363 -3.955716 17 6 0 -2.268089 -0.708163 -3.940554 18 1 0 0.768584 -1.278713 -2.328944 19 1 0 0.775505 1.215563 -2.357014 20 1 0 -3.032707 1.219156 -4.456345 21 1 0 -3.040215 -1.308585 -4.427683 22 8 0 -1.167715 2.639113 -3.378390 23 8 0 -1.181483 -2.714233 -3.319002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.111440 0.000000 3 H 1.098725 1.762925 0.000000 4 C 1.522184 2.173723 2.230207 0.000000 5 H 2.290514 2.737462 2.696654 1.077366 0.000000 6 C 2.360534 2.859242 3.315532 1.409713 2.222769 7 H 3.396803 3.800653 4.325490 2.216939 2.675578 8 C 1.521404 2.173346 2.229495 2.315497 3.357944 9 H 2.290475 2.742458 2.693629 3.357397 4.367780 10 C 2.360477 2.859955 3.315046 2.292446 3.332505 11 H 3.396925 3.802219 4.324845 3.328231 4.334008 12 C 3.780874 4.764036 4.042347 2.756248 2.964920 13 C 2.627707 3.706263 2.669986 2.122492 2.549003 14 C 2.630338 3.711144 2.670253 2.783462 3.550515 15 C 3.778972 4.765498 4.038510 3.789859 4.644446 16 C 4.602932 5.570074 5.016143 4.112370 4.824058 17 C 4.603610 5.569467 5.017497 3.719102 4.177811 18 H 2.766728 3.761461 2.448578 2.387862 2.438978 19 H 2.764818 3.763198 2.443877 3.385724 4.102508 20 H 5.528980 6.438213 5.993891 5.085952 5.832712 21 H 5.530085 6.437261 5.996058 4.475411 4.795184 22 O 4.445553 5.326711 4.659790 4.752811 5.682223 23 O 4.448544 5.324632 4.665208 3.198263 2.989391 6 7 8 9 10 6 C 0.000000 7 H 1.077123 0.000000 8 C 2.291662 3.327522 0.000000 9 H 3.332232 4.333842 1.077079 0.000000 10 C 1.411178 2.217099 1.408753 2.222891 0.000000 11 H 2.217014 2.660967 2.216259 2.676203 1.077169 12 C 2.852771 3.017588 3.800623 4.652493 3.507609 13 C 2.702183 3.355987 2.791583 3.556170 3.049313 14 C 3.047253 3.872139 2.137633 2.560786 2.709511 15 C 3.501307 4.109843 2.764573 2.971860 2.855719 16 C 3.534223 3.747492 3.727507 4.184539 3.262312 17 C 3.258109 3.240464 4.121936 4.831441 3.539935 18 H 3.392739 4.055293 3.396124 4.110094 3.880310 19 H 3.875280 4.803215 2.396508 2.446321 3.394664 20 H 4.327592 4.419739 4.482067 4.800667 3.898320 21 H 3.895326 3.580313 5.094896 5.839725 4.333250 22 O 4.405698 5.055429 3.202743 2.993604 3.447598 23 O 3.448248 3.368447 4.763398 5.690162 4.413178 11 12 13 14 15 11 H 0.000000 12 C 4.117353 0.000000 13 C 3.875845 1.488656 0.000000 14 C 3.364820 2.510887 1.396314 0.000000 15 C 3.024093 2.929852 2.510960 1.487086 0.000000 16 C 3.248134 2.481264 2.887374 2.543634 1.500293 17 C 3.755621 1.499907 2.544757 2.886731 2.481640 18 H 4.809081 2.182900 1.093969 2.162890 3.474056 19 H 4.059248 3.474832 2.163400 1.093437 2.182147 20 H 3.586907 3.495807 3.976983 3.504287 2.194610 21 H 4.427617 2.194297 3.505505 3.976392 3.496199 22 O 3.370787 4.142647 3.620150 2.372024 1.214540 23 O 5.063912 1.214349 2.372529 3.619489 4.142376 16 17 18 19 20 16 C 0.000000 17 C 1.333618 0.000000 18 H 3.933074 3.484852 0.000000 19 H 3.484736 3.933418 2.494444 0.000000 20 H 1.092692 2.136642 5.021454 4.348527 0.000000 21 H 2.136647 1.092694 4.348856 5.021823 2.527914 22 O 2.364435 3.568067 4.494436 2.616449 2.580012 23 O 3.567964 2.364605 2.616046 4.494277 4.493565 21 22 23 21 H 0.000000 22 O 4.493505 0.000000 23 O 2.580679 5.353693 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 2.425188 -0.041076 -0.526595 2 1 0 3.481560 -0.063766 -0.181831 3 1 0 2.468563 -0.040226 -1.624463 4 6 0 1.640508 -1.184129 0.101700 5 1 0 1.786709 -2.213459 -0.180828 6 6 0 1.153421 -0.722816 1.341549 7 1 0 0.741693 -1.340227 2.122241 8 6 0 1.688796 1.130862 0.105036 9 1 0 1.867715 2.153570 -0.181592 10 6 0 1.181390 0.688084 1.342401 11 1 0 0.793210 1.320241 2.123417 12 6 0 -1.075813 -1.447931 -0.284189 13 6 0 -0.059406 -0.699122 -1.073048 14 6 0 -0.038781 0.697035 -1.076804 15 6 0 -1.025214 1.481482 -0.287490 16 6 0 -1.985715 0.700533 0.560116 17 6 0 -2.008658 -0.632886 0.561521 18 1 0 0.363099 -1.256144 -1.914466 19 1 0 0.406144 1.237928 -1.916496 20 1 0 -2.662829 1.310053 1.163421 21 1 0 -2.706379 -1.217484 1.166014 22 8 0 -1.073158 2.694524 -0.324076 23 8 0 -1.166064 -2.658362 -0.320998 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0623659 1.0474138 0.6827307 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 437.9131274960 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 2_ 2nd Try out\Endo_PM6_TS for MO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 -0.000239 0.000251 -0.004843 Ang= -0.56 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RPM6) = 0.476616785076E-01 A.U. after 14 cycles NFock= 13 Conv=0.34D-08 -V/T= 1.0011 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 0.000015093 -0.000018281 0.000019172 2 1 0.000000876 -0.000000815 0.000000856 3 1 -0.000001589 0.000001602 -0.000000153 4 6 -0.000109606 0.000003491 0.000050871 5 1 0.000005346 0.000005540 -0.000007907 6 6 0.000095465 0.000078511 0.000010713 7 1 0.000002922 0.000003815 0.000001373 8 6 0.000005373 -0.000012622 -0.000116535 9 1 -0.000005008 0.000013133 0.000032048 10 6 0.000017009 -0.000094947 -0.000007524 11 1 0.000002349 -0.000001916 0.000003454 12 6 0.000021896 0.000010953 0.000007288 13 6 0.000001095 0.000040421 -0.000058416 14 6 -0.000034508 -0.000055534 0.000123995 15 6 -0.000027096 0.000029658 -0.000051234 16 6 0.000002868 0.000004111 0.000000829 17 6 -0.000001188 0.000002222 -0.000001171 18 1 -0.000010681 -0.000000660 0.000000717 19 1 0.000019169 0.000010222 -0.000010263 20 1 -0.000000264 0.000000544 0.000000250 21 1 -0.000001002 -0.000000162 0.000000000 22 8 0.000000329 -0.000012949 0.000003465 23 8 0.000001153 -0.000006336 -0.000001829 ------------------------------------------------------------------- Cartesian Forces: Max 0.000123995 RMS 0.000035305 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000081215 RMS 0.000013516 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 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.06302 0.00160 0.00367 0.00553 0.00608 Eigenvalues --- 0.01020 0.01225 0.01354 0.01523 0.01669 Eigenvalues --- 0.02057 0.02155 0.02202 0.02614 0.02966 Eigenvalues --- 0.02998 0.03033 0.03072 0.03159 0.03247 Eigenvalues --- 0.03816 0.03948 0.04684 0.04840 0.04984 Eigenvalues --- 0.05451 0.05774 0.06464 0.06894 0.07371 Eigenvalues --- 0.09117 0.09445 0.10151 0.10310 0.11367 Eigenvalues --- 0.12918 0.13258 0.13673 0.14383 0.16541 Eigenvalues --- 0.22429 0.25123 0.25301 0.25436 0.25916 Eigenvalues --- 0.26264 0.26767 0.26996 0.27282 0.27748 Eigenvalues --- 0.29363 0.30856 0.31711 0.33010 0.35294 Eigenvalues --- 0.36114 0.38980 0.45981 0.51116 0.58972 Eigenvalues --- 0.72019 0.87656 0.87950 Eigenvectors required to have negative eigenvalues: R7 R12 D70 D58 D68 1 0.57393 0.56882 0.14013 -0.13985 -0.13847 D77 R17 R9 D55 R6 1 0.13673 -0.13304 0.13240 -0.12548 -0.12537 RFO step: Lambda0=2.837290923D-09 Lambda=-2.74147607D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00217966 RMS(Int)= 0.00000538 Iteration 2 RMS(Cart)= 0.00000501 RMS(Int)= 0.00000344 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000344 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.10032 0.00000 0.00000 -0.00003 -0.00003 2.10029 R2 2.07629 0.00000 0.00000 -0.00001 -0.00001 2.07628 R3 2.87651 -0.00001 0.00000 -0.00072 -0.00072 2.87580 R4 2.87504 0.00001 0.00000 0.00086 0.00087 2.87590 R5 2.03593 0.00000 0.00000 -0.00029 -0.00029 2.03564 R6 2.66397 -0.00008 0.00000 -0.00103 -0.00103 2.66294 R7 4.01093 0.00003 0.00000 0.01541 0.01541 4.02634 R8 2.03547 0.00000 0.00000 0.00006 0.00006 2.03553 R9 2.66674 -0.00008 0.00000 -0.00042 -0.00042 2.66632 R10 2.03538 0.00001 0.00000 0.00027 0.00027 2.03565 R11 2.66216 -0.00003 0.00000 0.00085 0.00085 2.66301 R12 4.03954 -0.00005 0.00000 -0.01534 -0.01534 4.02420 R13 2.03555 0.00000 0.00000 -0.00002 -0.00002 2.03553 R14 2.81315 -0.00001 0.00000 -0.00148 -0.00148 2.81167 R15 2.83441 0.00000 0.00000 0.00035 0.00035 2.83477 R16 2.29479 0.00001 0.00000 0.00017 0.00017 2.29496 R17 2.63865 -0.00003 0.00000 -0.00009 -0.00010 2.63855 R18 2.06730 -0.00001 0.00000 -0.00052 -0.00052 2.06678 R19 2.81019 0.00005 0.00000 0.00161 0.00161 2.81179 R20 2.06630 0.00002 0.00000 0.00052 0.00052 2.06682 R21 2.83514 -0.00001 0.00000 -0.00041 -0.00041 2.83474 R22 2.29515 -0.00001 0.00000 -0.00020 -0.00020 2.29495 R23 2.52017 0.00000 0.00000 -0.00003 -0.00003 2.52015 R24 2.06489 0.00000 0.00000 0.00000 0.00000 2.06489 R25 2.06489 0.00000 0.00000 0.00000 0.00000 2.06489 A1 1.84673 0.00000 0.00000 0.00007 0.00007 1.84680 A2 1.92473 0.00000 0.00000 0.00033 0.00032 1.92505 A3 1.92515 0.00001 0.00000 -0.00026 -0.00026 1.92488 A4 2.01902 0.00001 0.00000 -0.00013 -0.00013 2.01889 A5 2.01900 0.00000 0.00000 0.00003 0.00003 2.01903 A6 1.72902 -0.00002 0.00000 -0.00004 -0.00003 1.72900 A7 2.14034 -0.00001 0.00000 0.00076 0.00075 2.14110 A8 1.87068 0.00000 0.00000 0.00078 0.00077 1.87145 A9 1.58361 0.00000 0.00000 -0.00392 -0.00391 1.57970 A10 2.20208 0.00001 0.00000 0.00133 0.00132 2.20339 A11 1.75368 0.00001 0.00000 -0.00079 -0.00079 1.75289 A12 1.70649 -0.00001 0.00000 -0.00284 -0.00283 1.70366 A13 2.19193 -0.00001 0.00000 0.00003 0.00003 2.19196 A14 1.89743 0.00003 0.00000 0.00008 0.00009 1.89752 A15 2.18981 -0.00002 0.00000 -0.00006 -0.00006 2.18974 A16 2.14186 0.00000 0.00000 -0.00097 -0.00098 2.14088 A17 1.87222 -0.00001 0.00000 -0.00087 -0.00088 1.87134 A18 1.57611 0.00002 0.00000 0.00417 0.00418 1.58028 A19 2.20435 0.00001 0.00000 -0.00117 -0.00118 2.20317 A20 1.75160 0.00000 0.00000 0.00174 0.00174 1.75334 A21 1.70191 -0.00001 0.00000 0.00212 0.00213 1.70403 A22 1.89743 0.00000 0.00000 0.00012 0.00013 1.89755 A23 2.18958 0.00000 0.00000 0.00012 0.00012 2.18970 A24 2.19222 0.00000 0.00000 -0.00027 -0.00028 2.19195 A25 2.03766 0.00001 0.00000 -0.00006 -0.00006 2.03761 A26 2.13657 -0.00001 0.00000 0.00056 0.00056 2.13713 A27 2.10890 -0.00001 0.00000 -0.00050 -0.00050 2.10840 A28 1.70984 0.00001 0.00000 -0.00123 -0.00123 1.70861 A29 1.79071 -0.00001 0.00000 -0.00256 -0.00257 1.78814 A30 1.57083 0.00000 0.00000 -0.00285 -0.00285 1.56798 A31 2.11118 0.00000 0.00000 0.00107 0.00107 2.11224 A32 1.99891 -0.00001 0.00000 0.00073 0.00073 1.99963 A33 2.09595 0.00001 0.00000 0.00095 0.00094 2.09689 A34 1.78583 0.00001 0.00000 0.00262 0.00261 1.78844 A35 1.70679 0.00001 0.00000 0.00227 0.00227 1.70906 A36 1.56613 0.00000 0.00000 0.00237 0.00237 1.56850 A37 2.11323 -0.00001 0.00000 -0.00114 -0.00115 2.11207 A38 2.09751 0.00001 0.00000 -0.00075 -0.00076 2.09674 A39 2.00047 0.00000 0.00000 -0.00103 -0.00104 1.99943 A40 2.03751 0.00000 0.00000 0.00012 0.00012 2.03764 A41 2.13773 0.00000 0.00000 -0.00068 -0.00068 2.13705 A42 2.10788 0.00000 0.00000 0.00056 0.00056 2.10844 A43 2.13183 -0.00001 0.00000 -0.00006 -0.00007 2.13176 A44 2.00236 0.00000 0.00000 0.00005 0.00005 2.00241 A45 2.14896 0.00000 0.00000 0.00002 0.00002 2.14898 A46 2.13178 0.00000 0.00000 -0.00002 -0.00002 2.13177 A47 2.00240 0.00000 0.00000 0.00000 0.00000 2.00241 A48 2.14897 0.00000 0.00000 0.00001 0.00002 2.14898 D1 -1.24339 0.00000 0.00000 -0.00712 -0.00712 -1.25051 D2 1.52601 0.00000 0.00000 0.00044 0.00044 1.52645 D3 -3.04029 -0.00001 0.00000 -0.00372 -0.00372 -3.04400 D4 0.85096 0.00000 0.00000 -0.00687 -0.00687 0.84409 D5 -2.66282 0.00001 0.00000 0.00069 0.00069 -2.66213 D6 -0.94593 -0.00001 0.00000 -0.00347 -0.00347 -0.94940 D7 3.02057 -0.00001 0.00000 -0.00693 -0.00693 3.01365 D8 -0.49321 0.00000 0.00000 0.00064 0.00064 -0.49257 D9 1.22368 -0.00001 0.00000 -0.00352 -0.00352 1.22016 D10 1.25707 -0.00001 0.00000 -0.00807 -0.00807 1.24900 D11 -1.52662 0.00000 0.00000 0.00012 0.00011 -1.52651 D12 3.04676 0.00000 0.00000 -0.00338 -0.00338 3.04338 D13 -0.83760 -0.00001 0.00000 -0.00798 -0.00797 -0.84557 D14 2.66190 0.00000 0.00000 0.00021 0.00021 2.66211 D15 0.95210 0.00000 0.00000 -0.00329 -0.00329 0.94881 D16 -3.00722 -0.00002 0.00000 -0.00781 -0.00781 -3.01503 D17 0.49228 0.00000 0.00000 0.00037 0.00037 0.49265 D18 -1.21753 0.00000 0.00000 -0.00313 -0.00313 -1.22065 D19 -2.90200 0.00000 0.00000 -0.00115 -0.00115 -2.90315 D20 0.33171 0.00000 0.00000 -0.00179 -0.00179 0.32992 D21 -0.14952 0.00001 0.00000 0.00660 0.00660 -0.14292 D22 3.08419 0.00001 0.00000 0.00595 0.00596 3.09015 D23 1.75460 0.00001 0.00000 0.00377 0.00377 1.75837 D24 -1.29487 0.00001 0.00000 0.00313 0.00313 -1.29174 D25 -2.84365 -0.00001 0.00000 0.00005 0.00005 -2.84360 D26 -0.67414 -0.00001 0.00000 -0.00007 -0.00007 -0.67422 D27 1.43617 0.00000 0.00000 -0.00017 -0.00017 1.43600 D28 1.28540 -0.00001 0.00000 0.00028 0.00028 1.28568 D29 -2.82828 0.00000 0.00000 0.00015 0.00015 -2.82812 D30 -0.71796 0.00000 0.00000 0.00005 0.00006 -0.71791 D31 -0.96824 -0.00001 0.00000 0.00011 0.00011 -0.96813 D32 1.20126 -0.00001 0.00000 -0.00002 -0.00001 1.20125 D33 -2.97161 0.00000 0.00000 -0.00012 -0.00011 -2.97172 D34 -0.00221 0.00000 0.00000 0.00238 0.00238 0.00018 D35 3.04815 0.00001 0.00000 0.00205 0.00205 3.05020 D36 -3.05182 0.00000 0.00000 0.00174 0.00173 -3.05009 D37 -0.00146 0.00001 0.00000 0.00140 0.00140 -0.00006 D38 -0.32852 0.00000 0.00000 -0.00166 -0.00166 -0.33017 D39 2.90449 -0.00001 0.00000 -0.00136 -0.00135 2.90313 D40 -3.09573 0.00001 0.00000 0.00684 0.00684 -3.08888 D41 0.13728 0.00001 0.00000 0.00715 0.00715 0.14442 D42 1.28890 0.00001 0.00000 0.00330 0.00330 1.29220 D43 -1.76128 0.00001 0.00000 0.00361 0.00361 -1.75767 D44 0.67440 0.00000 0.00000 -0.00017 -0.00017 0.67424 D45 2.84345 0.00000 0.00000 0.00024 0.00024 2.84370 D46 -1.43568 0.00000 0.00000 -0.00032 -0.00031 -1.43600 D47 2.82812 0.00001 0.00000 -0.00001 -0.00001 2.82812 D48 -1.28601 0.00000 0.00000 0.00040 0.00040 -1.28561 D49 0.71804 0.00000 0.00000 -0.00016 -0.00016 0.71788 D50 -1.20125 0.00002 0.00000 0.00003 0.00003 -1.20122 D51 0.96780 0.00001 0.00000 0.00044 0.00044 0.96824 D52 2.97185 0.00001 0.00000 -0.00012 -0.00012 2.97173 D53 1.85483 0.00000 0.00000 0.00054 0.00054 1.85537 D54 -0.06376 0.00000 0.00000 0.00412 0.00413 -0.05963 D55 -2.79362 0.00000 0.00000 -0.00308 -0.00308 -2.79670 D56 -1.29735 0.00000 0.00000 0.00040 0.00039 -1.29696 D57 3.06724 0.00000 0.00000 0.00398 0.00399 3.07123 D58 0.33738 0.00000 0.00000 -0.00322 -0.00322 0.33416 D59 0.06125 0.00000 0.00000 -0.00064 -0.00064 0.06061 D60 -3.08857 0.00000 0.00000 -0.00055 -0.00055 -3.08911 D61 -3.06993 0.00000 0.00000 -0.00051 -0.00051 -3.07044 D62 0.06344 0.00000 0.00000 -0.00042 -0.00042 0.06302 D63 0.00005 0.00000 0.00000 -0.00007 -0.00007 -0.00002 D64 -1.86882 -0.00001 0.00000 -0.00423 -0.00423 -1.87305 D65 1.69262 0.00000 0.00000 0.00414 0.00414 1.69676 D66 1.87524 0.00001 0.00000 -0.00294 -0.00294 1.87230 D67 0.00637 -0.00001 0.00000 -0.00710 -0.00710 -0.00072 D68 -2.71537 0.00001 0.00000 0.00127 0.00127 -2.71410 D69 -1.70066 0.00001 0.00000 0.00462 0.00462 -1.69604 D70 2.71366 -0.00001 0.00000 0.00046 0.00046 2.71412 D71 -0.00809 0.00001 0.00000 0.00883 0.00883 0.00074 D72 -1.85687 -0.00001 0.00000 0.00205 0.00205 -1.85482 D73 1.29579 -0.00001 0.00000 0.00184 0.00185 1.29764 D74 0.05440 0.00001 0.00000 0.00640 0.00639 0.06080 D75 -3.07612 0.00001 0.00000 0.00619 0.00619 -3.06993 D76 2.79796 0.00000 0.00000 -0.00147 -0.00147 2.79649 D77 -0.33256 -0.00001 0.00000 -0.00168 -0.00168 -0.33424 D78 -0.05836 0.00000 0.00000 -0.00292 -0.00292 -0.06128 D79 3.09138 0.00000 0.00000 -0.00279 -0.00279 3.08859 D80 3.07236 0.00000 0.00000 -0.00273 -0.00273 3.06963 D81 -0.06108 0.00000 0.00000 -0.00259 -0.00259 -0.06367 D82 0.00002 0.00000 0.00000 0.00021 0.00021 0.00023 D83 -3.13265 0.00000 0.00000 0.00011 0.00011 -3.13254 D84 3.13278 0.00000 0.00000 0.00006 0.00006 3.13284 D85 0.00010 0.00000 0.00000 -0.00004 -0.00004 0.00007 Item Value Threshold Converged? Maximum Force 0.000081 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.009814 0.001800 NO RMS Displacement 0.002180 0.001200 NO Predicted change in Energy=-1.369579D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001164 -0.002016 0.002273 2 1 0 -0.038312 0.010969 1.112922 3 1 0 1.068261 -0.007997 -0.259355 4 6 0 -0.817535 -1.163877 -0.541513 5 1 0 -0.501778 -2.189897 -0.452247 6 6 0 -2.143984 -0.709657 -0.682837 7 1 0 -3.006608 -1.334182 -0.844445 8 6 0 -0.811308 1.151492 -0.568143 9 1 0 -0.490412 2.177629 -0.501250 10 6 0 -2.140215 0.701202 -0.698922 11 1 0 -2.999515 1.326444 -0.874835 12 6 0 -1.194503 -1.500135 -3.256153 13 6 0 -0.157583 -0.727815 -2.519887 14 6 0 -0.154037 0.668359 -2.535224 15 6 0 -1.186673 1.429381 -3.289191 16 6 0 -2.264618 0.626650 -3.955441 17 6 0 -2.268115 -0.706865 -3.940520 18 1 0 0.768531 -1.277314 -2.328750 19 1 0 0.775100 1.217075 -2.356817 20 1 0 -3.033735 1.220276 -4.455489 21 1 0 -3.040330 -1.307490 -4.427257 22 8 0 -1.166400 2.640203 -3.380555 23 8 0 -1.181085 -2.712835 -3.319736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.111426 0.000000 3 H 1.098718 1.762955 0.000000 4 C 1.521805 2.173616 2.229775 0.000000 5 H 2.290493 2.740139 2.694980 1.077212 0.000000 6 C 2.360464 2.859704 3.315144 1.409169 2.222864 7 H 3.396805 3.801512 4.325003 2.216487 2.675862 8 C 1.521863 2.173544 2.229920 2.315530 3.357695 9 H 2.290423 2.739410 2.695355 3.357722 4.367816 10 C 2.360444 2.859580 3.315193 2.291895 3.332233 11 H 3.396792 3.801365 4.325084 3.327738 4.333811 12 C 3.780387 4.765400 4.040715 2.761240 2.969433 13 C 2.629311 3.709087 2.670362 2.130645 2.555638 14 C 2.629142 3.708710 2.670403 2.787867 3.553779 15 C 3.780686 4.765420 4.041124 3.796180 4.649355 16 C 4.603530 5.569902 5.017161 4.117638 4.828345 17 C 4.603483 5.569972 5.017051 3.723747 4.181792 18 H 2.765666 3.762416 2.446099 2.392214 2.442900 19 H 2.765948 3.762369 2.446649 3.391275 4.106733 20 H 5.529580 6.437561 5.995212 5.090671 5.836611 21 H 5.529528 6.437704 5.995049 4.478889 4.798291 22 O 4.448377 5.326987 4.663535 4.759505 5.687405 23 O 4.447695 5.326678 4.662793 3.201556 2.992894 6 7 8 9 10 6 C 0.000000 7 H 1.077158 0.000000 8 C 2.291954 3.327801 0.000000 9 H 3.332221 4.333802 1.077222 0.000000 10 C 1.410955 2.216890 1.409205 2.222783 0.000000 11 H 2.216868 2.660809 2.216510 2.675758 1.077158 12 C 2.854527 3.021193 3.795177 4.648784 3.504239 13 C 2.705710 3.360317 2.787195 3.553488 3.047758 14 C 3.047976 3.873767 2.129515 2.555014 2.705178 15 C 3.504997 4.114150 2.760838 2.969388 2.854642 16 C 3.536977 3.751494 3.723084 4.181480 3.259746 17 C 3.260048 3.244161 4.116881 4.827951 3.536519 18 H 3.393230 4.056855 3.390387 4.106254 3.877070 19 H 3.877570 4.805985 2.391725 2.442808 3.393199 20 H 4.330034 4.423306 4.478323 4.798023 3.896102 21 H 3.896347 3.583071 5.089980 5.836238 4.329611 22 O 4.410772 5.061023 3.201877 2.993548 3.449521 23 O 3.448642 3.370502 4.758258 5.686610 4.409563 11 12 13 14 15 11 H 0.000000 12 C 4.113186 0.000000 13 C 3.873338 1.487874 0.000000 14 C 3.359571 2.510912 1.396263 0.000000 15 C 3.020945 2.929713 2.510846 1.487937 0.000000 16 C 3.243442 2.481404 2.887038 2.544270 1.500077 17 C 3.750696 1.500093 2.544206 2.887114 2.481390 18 H 4.805371 2.182482 1.093695 2.163194 3.474401 19 H 4.056593 3.474388 2.163120 1.093715 2.182417 20 H 3.582391 3.495972 3.976665 3.504952 2.194451 21 H 4.422554 2.194464 3.504899 3.976740 3.495956 22 O 3.371187 4.142302 3.619670 2.372263 1.214433 23 O 5.059644 1.214439 2.372260 3.619774 4.142332 16 17 18 19 20 16 C 0.000000 17 C 1.333603 0.000000 18 H 3.933344 3.484886 0.000000 19 H 3.484836 3.933296 2.494555 0.000000 20 H 1.092694 2.136642 5.021772 4.348753 0.000000 21 H 2.136642 1.092694 4.348800 5.021718 2.527932 22 O 2.364523 3.567941 4.494128 2.615866 2.580429 23 O 3.567959 2.364513 2.616061 4.494225 4.493507 21 22 23 21 H 0.000000 22 O 4.493493 0.000000 23 O 2.580385 5.353404 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 2.425925 0.005948 -0.526648 2 1 0 3.482536 0.008902 -0.181925 3 1 0 2.469158 0.006033 -1.624515 4 6 0 1.668368 -1.153882 0.103266 5 1 0 1.833577 -2.179544 -0.181531 6 6 0 1.169641 -0.703067 1.341731 7 1 0 0.771334 -1.329144 2.122531 8 6 0 1.662076 1.161640 0.103413 9 1 0 1.822785 2.188258 -0.180551 10 6 0 1.165936 0.707884 1.341884 11 1 0 0.764289 1.331656 2.122816 12 6 0 -1.047268 -1.467267 -0.286040 13 6 0 -0.047410 -0.697910 -1.074801 14 6 0 -0.050569 0.698350 -1.074314 15 6 0 -1.054612 1.462437 -0.285628 16 6 0 -1.998740 0.661904 0.561721 17 6 0 -1.995492 -0.671695 0.561436 18 1 0 0.387898 -1.245844 -1.915304 19 1 0 0.381678 1.248704 -1.914841 20 1 0 -2.687238 1.257264 1.166284 21 1 0 -2.681121 -1.270661 1.165698 22 8 0 -1.127626 2.674088 -0.323290 23 8 0 -1.113878 -2.679298 -0.323557 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0623490 1.0471952 0.6826502 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 437.9041784688 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 2_ 2nd Try out\Endo_PM6_TS for MO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999952 -0.000439 -0.000045 -0.009785 Ang= -1.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RPM6) = 0.476605087410E-01 A.U. after 13 cycles NFock= 12 Conv=0.41D-08 -V/T= 1.0011 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 0.000008561 -0.000007720 -0.000023692 2 1 -0.000000183 -0.000006105 -0.000000170 3 1 0.000001020 0.000006402 0.000001373 4 6 -0.000007502 0.000018619 -0.000028604 5 1 -0.000001346 0.000001905 -0.000000935 6 6 0.000004039 -0.000114136 0.000020593 7 1 -0.000002704 0.000000307 -0.000007418 8 6 0.000011159 -0.000005239 -0.000007331 9 1 0.000007249 0.000003879 -0.000022042 10 6 -0.000025273 0.000104125 -0.000000081 11 1 -0.000003575 0.000001109 -0.000000646 12 6 0.000013998 0.000001818 0.000016528 13 6 -0.000013264 -0.000021416 0.000030776 14 6 0.000009641 -0.000002744 0.000018921 15 6 -0.000014267 0.000019671 0.000008262 16 6 0.000000056 0.000017831 -0.000007817 17 6 -0.000004353 -0.000015645 -0.000002403 18 1 0.000005623 0.000001975 -0.000008366 19 1 0.000014239 0.000003648 0.000008208 20 1 0.000001460 0.000000536 -0.000001709 21 1 -0.000000344 -0.000000478 0.000000605 22 8 -0.000004115 -0.000002534 0.000006038 23 8 -0.000000118 -0.000005810 -0.000000089 ------------------------------------------------------------------- Cartesian Forces: Max 0.000114136 RMS 0.000021567 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000092468 RMS 0.000010291 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 1 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.05663 0.00174 0.00366 0.00549 0.00607 Eigenvalues --- 0.01020 0.01209 0.01354 0.01523 0.01619 Eigenvalues --- 0.02057 0.02155 0.02197 0.02608 0.02964 Eigenvalues --- 0.02998 0.03033 0.03072 0.03159 0.03242 Eigenvalues --- 0.03812 0.03948 0.04684 0.04838 0.04984 Eigenvalues --- 0.05448 0.05774 0.06437 0.06845 0.07370 Eigenvalues --- 0.09120 0.09445 0.10150 0.10310 0.11365 Eigenvalues --- 0.12917 0.13258 0.13673 0.14383 0.16541 Eigenvalues --- 0.22422 0.25123 0.25301 0.25437 0.25916 Eigenvalues --- 0.26264 0.26768 0.26995 0.27282 0.27748 Eigenvalues --- 0.29362 0.30847 0.31709 0.33047 0.35320 Eigenvalues --- 0.36110 0.38986 0.45976 0.51119 0.58931 Eigenvalues --- 0.72020 0.87655 0.87950 Eigenvectors required to have negative eigenvalues: R12 R7 D70 D68 D58 1 0.57302 0.57063 0.14049 -0.13919 -0.13884 D77 R17 R9 D55 D76 1 0.13664 -0.13005 0.12922 -0.12471 0.12383 RFO step: Lambda0=8.251802477D-09 Lambda=-1.51807407D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00031482 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.10029 0.00000 0.00000 0.00001 0.00001 2.10030 R2 2.07628 0.00000 0.00000 0.00000 0.00000 2.07627 R3 2.87580 0.00000 0.00000 0.00004 0.00004 2.87584 R4 2.87590 0.00001 0.00000 -0.00006 -0.00006 2.87585 R5 2.03564 0.00000 0.00000 0.00002 0.00002 2.03566 R6 2.66294 0.00000 0.00000 -0.00003 -0.00003 2.66291 R7 4.02634 -0.00003 0.00000 -0.00088 -0.00088 4.02546 R8 2.03553 0.00000 0.00000 -0.00001 -0.00001 2.03552 R9 2.66632 0.00009 0.00000 0.00032 0.00032 2.66664 R10 2.03565 0.00000 0.00000 0.00001 0.00001 2.03566 R11 2.66301 0.00002 0.00000 -0.00009 -0.00009 2.66292 R12 4.02420 -0.00004 0.00000 0.00100 0.00100 4.02520 R13 2.03553 0.00000 0.00000 -0.00001 -0.00001 2.03552 R14 2.81167 -0.00001 0.00000 0.00005 0.00005 2.81172 R15 2.83477 0.00001 0.00000 0.00001 0.00001 2.83477 R16 2.29496 0.00001 0.00000 -0.00001 -0.00001 2.29495 R17 2.63855 0.00001 0.00000 -0.00003 -0.00003 2.63852 R18 2.06678 0.00000 0.00000 0.00004 0.00004 2.06683 R19 2.81179 0.00001 0.00000 -0.00005 -0.00005 2.81175 R20 2.06682 0.00002 0.00000 0.00001 0.00001 2.06684 R21 2.83474 0.00000 0.00000 0.00003 0.00003 2.83477 R22 2.29495 0.00000 0.00000 0.00000 0.00000 2.29495 R23 2.52015 0.00002 0.00000 0.00003 0.00003 2.52018 R24 2.06489 0.00000 0.00000 0.00000 0.00000 2.06489 R25 2.06489 0.00000 0.00000 0.00000 0.00000 2.06489 A1 1.84680 0.00000 0.00000 -0.00006 -0.00006 1.84674 A2 1.92505 -0.00001 0.00000 -0.00010 -0.00010 1.92495 A3 1.92488 0.00000 0.00000 0.00006 0.00006 1.92494 A4 2.01889 0.00000 0.00000 0.00011 0.00011 2.01901 A5 2.01903 -0.00001 0.00000 -0.00002 -0.00002 2.01902 A6 1.72900 0.00001 0.00000 0.00000 0.00000 1.72900 A7 2.14110 0.00000 0.00000 -0.00005 -0.00005 2.14105 A8 1.87145 0.00001 0.00000 0.00001 0.00001 1.87146 A9 1.57970 -0.00002 0.00000 0.00009 0.00009 1.57979 A10 2.20339 -0.00001 0.00000 -0.00009 -0.00009 2.20331 A11 1.75289 0.00000 0.00000 -0.00013 -0.00013 1.75276 A12 1.70366 0.00002 0.00000 0.00042 0.00042 1.70407 A13 2.19196 0.00001 0.00000 0.00011 0.00011 2.19208 A14 1.89752 -0.00001 0.00000 -0.00004 -0.00004 1.89748 A15 2.18974 0.00000 0.00000 -0.00009 -0.00009 2.18965 A16 2.14088 0.00000 0.00000 0.00016 0.00016 2.14104 A17 1.87134 0.00000 0.00000 0.00011 0.00011 1.87145 A18 1.58028 -0.00001 0.00000 -0.00043 -0.00043 1.57985 A19 2.20317 -0.00001 0.00000 0.00012 0.00012 2.20329 A20 1.75334 -0.00001 0.00000 -0.00060 -0.00060 1.75274 A21 1.70403 0.00001 0.00000 0.00009 0.00009 1.70412 A22 1.89755 -0.00002 0.00000 -0.00007 -0.00007 1.89748 A23 2.18970 0.00001 0.00000 -0.00006 -0.00006 2.18965 A24 2.19195 0.00001 0.00000 0.00013 0.00013 2.19207 A25 2.03761 0.00000 0.00000 -0.00002 -0.00002 2.03759 A26 2.13713 0.00000 0.00000 -0.00001 -0.00001 2.13712 A27 2.10840 0.00000 0.00000 0.00002 0.00002 2.10842 A28 1.70861 -0.00001 0.00000 -0.00010 -0.00010 1.70851 A29 1.78814 0.00000 0.00000 0.00013 0.00013 1.78827 A30 1.56798 0.00001 0.00000 0.00030 0.00030 1.56828 A31 2.11224 0.00001 0.00000 -0.00004 -0.00004 2.11221 A32 1.99963 0.00000 0.00000 -0.00003 -0.00003 1.99960 A33 2.09689 -0.00001 0.00000 -0.00007 -0.00007 2.09682 A34 1.78844 0.00001 0.00000 -0.00013 -0.00013 1.78831 A35 1.70906 -0.00001 0.00000 -0.00055 -0.00055 1.70851 A36 1.56850 0.00000 0.00000 -0.00018 -0.00018 1.56832 A37 2.11207 0.00000 0.00000 0.00012 0.00012 2.11220 A38 2.09674 -0.00001 0.00000 0.00007 0.00007 2.09681 A39 1.99943 0.00000 0.00000 0.00016 0.00016 1.99960 A40 2.03764 -0.00001 0.00000 -0.00005 -0.00005 2.03759 A41 2.13705 0.00000 0.00000 0.00006 0.00006 2.13712 A42 2.10844 0.00000 0.00000 -0.00001 -0.00001 2.10843 A43 2.13176 0.00000 0.00000 0.00002 0.00002 2.13179 A44 2.00241 0.00000 0.00000 -0.00001 -0.00001 2.00239 A45 2.14898 0.00000 0.00000 -0.00001 -0.00001 2.14897 A46 2.13177 0.00000 0.00000 0.00002 0.00002 2.13179 A47 2.00241 0.00000 0.00000 -0.00001 -0.00001 2.00239 A48 2.14898 0.00000 0.00000 -0.00001 -0.00001 2.14897 D1 -1.25051 0.00000 0.00000 0.00035 0.00035 -1.25016 D2 1.52645 0.00000 0.00000 0.00000 0.00000 1.52645 D3 -3.04400 0.00001 0.00000 0.00046 0.00046 -3.04354 D4 0.84409 0.00000 0.00000 0.00028 0.00028 0.84437 D5 -2.66213 0.00000 0.00000 -0.00008 -0.00008 -2.66220 D6 -0.94940 0.00001 0.00000 0.00039 0.00039 -0.94901 D7 3.01365 0.00000 0.00000 0.00032 0.00032 3.01397 D8 -0.49257 0.00000 0.00000 -0.00004 -0.00004 -0.49261 D9 1.22016 0.00001 0.00000 0.00043 0.00043 1.22059 D10 1.24900 0.00001 0.00000 0.00106 0.00106 1.25006 D11 -1.52651 0.00000 0.00000 0.00005 0.00005 -1.52645 D12 3.04338 -0.00001 0.00000 0.00009 0.00009 3.04347 D13 -0.84557 0.00001 0.00000 0.00111 0.00111 -0.84446 D14 2.66211 0.00001 0.00000 0.00010 0.00010 2.66220 D15 0.94881 0.00000 0.00000 0.00013 0.00013 0.94894 D16 -3.01503 0.00001 0.00000 0.00098 0.00098 -3.01405 D17 0.49265 0.00000 0.00000 -0.00004 -0.00004 0.49261 D18 -1.22065 -0.00001 0.00000 0.00000 0.00000 -1.22065 D19 -2.90315 -0.00001 0.00000 -0.00013 -0.00013 -2.90328 D20 0.32992 0.00000 0.00000 0.00011 0.00011 0.33003 D21 -0.14292 0.00000 0.00000 -0.00049 -0.00049 -0.14341 D22 3.09015 0.00000 0.00000 -0.00025 -0.00025 3.08990 D23 1.75837 0.00000 0.00000 -0.00035 -0.00035 1.75802 D24 -1.29174 0.00001 0.00000 -0.00012 -0.00012 -1.29186 D25 -2.84360 0.00000 0.00000 -0.00002 -0.00002 -2.84362 D26 -0.67422 0.00000 0.00000 -0.00006 -0.00006 -0.67427 D27 1.43600 0.00000 0.00000 -0.00003 -0.00003 1.43597 D28 1.28568 0.00000 0.00000 0.00003 0.00003 1.28571 D29 -2.82812 0.00001 0.00000 -0.00001 -0.00001 -2.82813 D30 -0.71791 0.00000 0.00000 0.00002 0.00002 -0.71789 D31 -0.96813 0.00001 0.00000 0.00002 0.00002 -0.96811 D32 1.20125 0.00001 0.00000 -0.00001 -0.00001 1.20123 D33 -2.97172 0.00000 0.00000 0.00001 0.00001 -2.97171 D34 0.00018 0.00000 0.00000 -0.00016 -0.00016 0.00001 D35 3.05020 0.00000 0.00000 -0.00016 -0.00016 3.05004 D36 -3.05009 0.00000 0.00000 0.00006 0.00006 -3.05002 D37 -0.00006 0.00000 0.00000 0.00006 0.00006 0.00000 D38 -0.33017 0.00000 0.00000 0.00013 0.00013 -0.33005 D39 2.90313 0.00001 0.00000 0.00014 0.00014 2.90327 D40 -3.08888 -0.00001 0.00000 -0.00094 -0.00094 -3.08982 D41 0.14442 0.00000 0.00000 -0.00093 -0.00093 0.14349 D42 1.29220 -0.00001 0.00000 -0.00029 -0.00029 1.29192 D43 -1.75767 0.00000 0.00000 -0.00028 -0.00028 -1.75795 D44 0.67424 0.00000 0.00000 0.00007 0.00007 0.67430 D45 2.84370 0.00000 0.00000 -0.00005 -0.00005 2.84365 D46 -1.43600 0.00000 0.00000 0.00006 0.00006 -1.43594 D47 2.82812 0.00000 0.00000 0.00005 0.00005 2.82816 D48 -1.28561 0.00000 0.00000 -0.00006 -0.00006 -1.28567 D49 0.71788 0.00000 0.00000 0.00004 0.00004 0.71792 D50 -1.20122 -0.00001 0.00000 0.00001 0.00001 -1.20120 D51 0.96824 0.00000 0.00000 -0.00010 -0.00010 0.96814 D52 2.97173 0.00000 0.00000 0.00001 0.00001 2.97174 D53 1.85537 0.00000 0.00000 0.00012 0.00012 1.85549 D54 -0.05963 0.00000 0.00000 0.00005 0.00005 -0.05958 D55 -2.79670 0.00000 0.00000 0.00041 0.00041 -2.79629 D56 -1.29696 0.00000 0.00000 0.00001 0.00001 -1.29695 D57 3.07123 0.00000 0.00000 -0.00006 -0.00006 3.07117 D58 0.33416 0.00000 0.00000 0.00030 0.00030 0.33446 D59 0.06061 0.00000 0.00000 -0.00028 -0.00028 0.06032 D60 -3.08911 0.00000 0.00000 -0.00034 -0.00034 -3.08945 D61 -3.07044 0.00000 0.00000 -0.00018 -0.00018 -3.07061 D62 0.06302 0.00000 0.00000 -0.00023 -0.00023 0.06280 D63 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00002 D64 -1.87305 0.00001 0.00000 0.00073 0.00073 -1.87232 D65 1.69676 0.00000 0.00000 -0.00026 -0.00026 1.69649 D66 1.87230 0.00000 0.00000 -0.00004 -0.00004 1.87226 D67 -0.00072 0.00000 0.00000 0.00068 0.00068 -0.00004 D68 -2.71410 0.00000 0.00000 -0.00031 -0.00031 -2.71442 D69 -1.69604 -0.00001 0.00000 -0.00041 -0.00041 -1.69646 D70 2.71412 0.00000 0.00000 0.00031 0.00031 2.71443 D71 0.00074 0.00000 0.00000 -0.00068 -0.00068 0.00005 D72 -1.85482 -0.00001 0.00000 -0.00065 -0.00065 -1.85547 D73 1.29764 -0.00001 0.00000 -0.00067 -0.00067 1.29697 D74 0.06080 -0.00001 0.00000 -0.00115 -0.00115 0.05965 D75 -3.06993 0.00000 0.00000 -0.00116 -0.00116 -3.07110 D76 2.79649 0.00000 0.00000 -0.00023 -0.00023 2.79626 D77 -0.33424 0.00000 0.00000 -0.00024 -0.00024 -0.33448 D78 -0.06128 0.00000 0.00000 0.00093 0.00093 -0.06035 D79 3.08859 0.00000 0.00000 0.00083 0.00083 3.08943 D80 3.06963 0.00000 0.00000 0.00095 0.00095 3.07058 D81 -0.06367 0.00000 0.00000 0.00085 0.00085 -0.06282 D82 0.00023 0.00000 0.00000 -0.00023 -0.00023 0.00001 D83 -3.13254 0.00000 0.00000 -0.00017 -0.00017 -3.13271 D84 3.13284 0.00000 0.00000 -0.00013 -0.00013 3.13272 D85 0.00007 0.00000 0.00000 -0.00007 -0.00007 0.00000 Item Value Threshold Converged? Maximum Force 0.000092 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.002163 0.001800 NO RMS Displacement 0.000315 0.001200 YES Predicted change in Energy=-7.177726D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001170 -0.001931 0.002046 2 1 0 -0.038142 0.010688 1.112711 3 1 0 1.068242 -0.007715 -0.259681 4 6 0 -0.817584 -1.163719 -0.541870 5 1 0 -0.501852 -2.189760 -0.452617 6 6 0 -2.144079 -0.709559 -0.682804 7 1 0 -3.006745 -1.333991 -0.844501 8 6 0 -0.811442 1.151652 -0.567941 9 1 0 -0.490292 2.177758 -0.501719 10 6 0 -2.140337 0.701470 -0.698681 11 1 0 -2.999691 1.326669 -0.874436 12 6 0 -1.194545 -1.500297 -3.255970 13 6 0 -0.157542 -0.727965 -2.519779 14 6 0 -0.153846 0.668187 -2.535407 15 6 0 -1.186776 1.429313 -3.288817 16 6 0 -2.264434 0.626552 -3.955537 17 6 0 -2.267969 -0.706979 -3.940588 18 1 0 0.768630 -1.277474 -2.328812 19 1 0 0.775252 1.216911 -2.356780 20 1 0 -3.033366 1.220175 -4.455872 21 1 0 -3.040065 -1.307585 -4.427536 22 8 0 -1.167027 2.640203 -3.379411 23 8 0 -1.181248 -2.713004 -3.319372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.111433 0.000000 3 H 1.098716 1.762920 0.000000 4 C 1.521826 2.173569 2.229869 0.000000 5 H 2.290490 2.739936 2.695132 1.077224 0.000000 6 C 2.360477 2.859651 3.315211 1.409154 2.222812 7 H 3.396848 3.801505 4.325105 2.216530 2.675893 8 C 1.521832 2.173564 2.229880 2.315526 3.357704 9 H 2.290492 2.739894 2.695163 3.357708 4.367809 10 C 2.360475 2.859641 3.315213 2.291985 3.332325 11 H 3.396846 3.801491 4.325110 3.327796 4.333867 12 C 3.780146 4.765052 4.040514 2.760747 2.968834 13 C 2.629053 3.708754 2.670084 2.130179 2.555104 14 C 2.629022 3.708701 2.670070 2.787583 3.553447 15 C 3.780139 4.765009 4.040522 3.795502 4.648746 16 C 4.603305 5.569812 5.016809 4.117229 4.827915 17 C 4.603309 5.569831 5.016807 3.723374 4.181358 18 H 2.765665 3.762223 2.446090 2.392107 2.442641 19 H 2.765653 3.762174 2.446094 3.390933 4.106366 20 H 5.529464 6.437650 5.994907 5.090388 5.836289 21 H 5.529470 6.437681 5.994903 4.478674 4.797994 22 O 4.447449 5.326152 4.662682 4.758526 5.686574 23 O 4.447454 5.326213 4.662671 3.201101 2.992265 6 7 8 9 10 6 C 0.000000 7 H 1.077150 0.000000 8 C 2.291990 3.327801 0.000000 9 H 3.332327 4.333868 1.077226 0.000000 10 C 1.411123 2.216986 1.409155 2.222806 0.000000 11 H 2.216984 2.660838 2.216530 2.675883 1.077151 12 C 2.854481 3.021077 3.795405 4.648650 3.504572 13 C 2.705762 3.360325 2.787512 3.553381 3.048141 14 C 3.048171 3.873875 2.130046 2.554973 2.705701 15 C 3.504640 4.113735 2.760642 2.968699 2.854442 16 C 3.537012 3.751440 3.723268 4.181229 3.260081 17 C 3.260140 3.244178 4.117127 4.827801 3.536946 18 H 3.393485 4.057071 3.390862 4.106309 3.877580 19 H 3.877625 4.805995 2.392029 2.442556 3.393469 20 H 4.330212 4.423400 4.478577 4.797865 3.896542 21 H 3.896594 3.583288 5.090293 5.836180 4.330147 22 O 4.409900 5.060093 3.201029 2.992145 3.448526 23 O 3.448525 3.370327 4.758434 5.686487 4.409819 11 12 13 14 15 11 H 0.000000 12 C 4.113634 0.000000 13 C 3.873821 1.487901 0.000000 14 C 3.360246 2.510893 1.396245 0.000000 15 C 3.020998 2.929804 2.510895 1.487912 0.000000 16 C 3.244064 2.481440 2.887060 2.544225 1.500095 17 C 3.751325 1.500097 2.544217 2.887062 2.481436 18 H 4.805935 2.182505 1.093719 2.163155 3.474466 19 H 4.057041 3.474458 2.163150 1.093723 2.182513 20 H 3.583177 3.495996 3.976690 3.504926 2.194458 21 H 4.423285 2.194459 3.504916 3.976693 3.495993 22 O 3.370300 4.142430 3.619749 2.372282 1.214435 23 O 5.059980 1.214436 2.372277 3.619752 4.142433 16 17 18 19 20 16 C 0.000000 17 C 1.333620 0.000000 18 H 3.933323 3.484856 0.000000 19 H 3.484859 3.933319 2.494550 0.000000 20 H 1.092693 2.136650 5.021733 4.348766 0.000000 21 H 2.136650 1.092693 4.348760 5.021729 2.527928 22 O 2.364532 3.568000 4.494298 2.616100 2.580400 23 O 3.568001 2.364531 2.616100 4.494297 4.493536 21 22 23 21 H 0.000000 22 O 4.493536 0.000000 23 O 2.580394 5.353562 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 2.425634 0.000338 -0.526703 2 1 0 3.482292 0.000535 -0.182091 3 1 0 2.468814 0.000335 -1.624571 4 6 0 1.665224 -1.157553 0.103391 5 1 0 1.828049 -2.183665 -0.181206 6 6 0 1.167852 -0.705439 1.341910 7 1 0 0.767966 -1.330365 2.122814 8 6 0 1.664814 1.157973 0.103383 9 1 0 1.827339 2.184144 -0.181176 10 6 0 1.167613 0.705684 1.341908 11 1 0 0.767515 1.330473 2.122814 12 6 0 -1.050595 -1.465033 -0.285839 13 6 0 -0.048973 -0.698116 -1.074788 14 6 0 -0.049134 0.698129 -1.074760 15 6 0 -1.050982 1.464771 -0.285809 16 6 0 -1.997372 0.666548 0.561228 17 6 0 -1.997199 -0.667072 0.561211 18 1 0 0.384953 -1.247207 -1.915282 19 1 0 0.384625 1.247343 -1.915263 20 1 0 -2.684738 1.263605 1.165404 21 1 0 -2.684410 -1.264323 1.165373 22 8 0 -1.120589 2.676640 -0.322962 23 8 0 -1.119873 -2.676922 -0.322989 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0623043 1.0473484 0.6826967 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 437.9085839328 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 2_ 2nd Try out\Endo_PM6_TS for MO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000066 0.000015 0.001165 Ang= 0.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RPM6) = 0.476604405831E-01 A.U. after 12 cycles NFock= 11 Conv=0.55D-08 -V/T= 1.0011 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 -0.000000989 -0.000000102 0.000001687 2 1 -0.000001396 -0.000000515 -0.000000045 3 1 0.000000133 0.000000324 0.000000058 4 6 -0.000016051 0.000002314 0.000006157 5 1 -0.000000986 0.000000589 0.000003025 6 6 0.000018669 0.000005181 0.000000319 7 1 0.000000622 -0.000000165 -0.000000300 8 6 -0.000011168 -0.000000211 0.000006705 9 1 -0.000000856 0.000000129 0.000004279 10 6 0.000012982 -0.000006888 0.000000167 11 1 0.000000436 0.000000265 0.000000122 12 6 0.000002795 0.000001819 -0.000001950 13 6 -0.000002225 0.000014878 -0.000006473 14 6 -0.000002978 -0.000015503 -0.000006462 15 6 0.000003165 -0.000002136 -0.000003824 16 6 0.000000940 -0.000001366 -0.000000449 17 6 0.000000508 0.000001406 -0.000000616 18 1 -0.000000573 0.000001265 -0.000002381 19 1 -0.000000411 -0.000001174 -0.000003007 20 1 0.000000204 -0.000000008 -0.000000281 21 1 0.000000163 0.000000043 -0.000000302 22 8 -0.000001530 0.000000710 0.000001960 23 8 -0.000001453 -0.000000852 0.000001610 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018669 RMS 0.000005019 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000018117 RMS 0.000002742 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 1 2 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.05776 0.00111 0.00363 0.00511 0.00607 Eigenvalues --- 0.01021 0.01214 0.01355 0.01525 0.01632 Eigenvalues --- 0.02054 0.02157 0.02212 0.02605 0.02970 Eigenvalues --- 0.03000 0.03036 0.03098 0.03162 0.03241 Eigenvalues --- 0.03858 0.03948 0.04684 0.04837 0.04984 Eigenvalues --- 0.05447 0.05776 0.06471 0.06832 0.07370 Eigenvalues --- 0.09124 0.09445 0.10150 0.10310 0.11365 Eigenvalues --- 0.12915 0.13258 0.13672 0.14382 0.16540 Eigenvalues --- 0.22428 0.25122 0.25301 0.25436 0.25916 Eigenvalues --- 0.26264 0.26770 0.26995 0.27280 0.27748 Eigenvalues --- 0.29362 0.30849 0.31709 0.33016 0.35310 Eigenvalues --- 0.36106 0.38984 0.45970 0.51120 0.58954 Eigenvalues --- 0.72025 0.87655 0.87950 Eigenvectors required to have negative eigenvalues: R12 R7 D70 D68 D58 1 0.58433 0.55860 0.14254 -0.14100 -0.13341 D77 R17 R9 R6 R11 1 0.13099 -0.13023 0.12995 -0.12198 -0.12009 RFO step: Lambda0=3.540080465D-09 Lambda=-1.03448249D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00014280 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.10030 0.00000 0.00000 0.00000 0.00000 2.10031 R2 2.07627 0.00000 0.00000 -0.00001 -0.00001 2.07627 R3 2.87584 0.00000 0.00000 0.00003 0.00003 2.87587 R4 2.87585 0.00000 0.00000 -0.00002 -0.00002 2.87582 R5 2.03566 0.00000 0.00000 0.00001 0.00001 2.03567 R6 2.66291 -0.00002 0.00000 0.00003 0.00003 2.66294 R7 4.02546 0.00001 0.00000 -0.00062 -0.00062 4.02483 R8 2.03552 0.00000 0.00000 0.00000 0.00000 2.03552 R9 2.66664 -0.00001 0.00000 -0.00005 -0.00005 2.66659 R10 2.03566 0.00000 0.00000 -0.00001 -0.00001 2.03565 R11 2.66292 -0.00001 0.00000 -0.00003 -0.00003 2.66289 R12 4.02520 0.00001 0.00000 0.00048 0.00048 4.02568 R13 2.03552 0.00000 0.00000 0.00001 0.00001 2.03552 R14 2.81172 0.00000 0.00000 0.00005 0.00005 2.81177 R15 2.83477 0.00000 0.00000 -0.00001 -0.00001 2.83476 R16 2.29495 0.00000 0.00000 0.00000 0.00000 2.29495 R17 2.63852 -0.00001 0.00000 0.00001 0.00001 2.63853 R18 2.06683 0.00000 0.00000 0.00002 0.00002 2.06685 R19 2.81175 0.00000 0.00000 -0.00005 -0.00005 2.81169 R20 2.06684 0.00000 0.00000 -0.00002 -0.00002 2.06682 R21 2.83477 0.00000 0.00000 0.00001 0.00001 2.83478 R22 2.29495 0.00000 0.00000 0.00001 0.00001 2.29496 R23 2.52018 0.00000 0.00000 0.00000 0.00000 2.52017 R24 2.06489 0.00000 0.00000 0.00000 0.00000 2.06489 R25 2.06489 0.00000 0.00000 0.00000 0.00000 2.06489 A1 1.84674 0.00000 0.00000 0.00002 0.00002 1.84677 A2 1.92495 0.00000 0.00000 -0.00004 -0.00004 1.92491 A3 1.92494 0.00000 0.00000 -0.00001 -0.00001 1.92493 A4 2.01901 0.00000 0.00000 0.00002 0.00002 2.01903 A5 2.01902 0.00000 0.00000 0.00001 0.00001 2.01902 A6 1.72900 0.00000 0.00000 -0.00001 -0.00001 1.72899 A7 2.14105 0.00000 0.00000 -0.00004 -0.00004 2.14100 A8 1.87146 0.00000 0.00000 -0.00004 -0.00004 1.87141 A9 1.57979 0.00000 0.00000 0.00019 0.00019 1.57998 A10 2.20331 0.00000 0.00000 -0.00004 -0.00004 2.20327 A11 1.75276 0.00000 0.00000 0.00008 0.00008 1.75284 A12 1.70407 0.00000 0.00000 0.00004 0.00004 1.70411 A13 2.19208 0.00000 0.00000 -0.00002 -0.00002 2.19206 A14 1.89748 0.00000 0.00000 0.00001 0.00001 1.89749 A15 2.18965 0.00000 0.00000 0.00001 0.00001 2.18966 A16 2.14104 0.00000 0.00000 0.00001 0.00001 2.14104 A17 1.87145 0.00000 0.00000 0.00001 0.00001 1.87146 A18 1.57985 0.00000 0.00000 -0.00007 -0.00007 1.57978 A19 2.20329 0.00000 0.00000 0.00005 0.00005 2.20334 A20 1.75274 0.00000 0.00000 0.00005 0.00005 1.75279 A21 1.70412 0.00000 0.00000 -0.00017 -0.00017 1.70395 A22 1.89748 0.00000 0.00000 0.00000 0.00000 1.89748 A23 2.18965 0.00000 0.00000 0.00001 0.00001 2.18966 A24 2.19207 0.00000 0.00000 -0.00001 -0.00001 2.19206 A25 2.03759 0.00000 0.00000 0.00001 0.00001 2.03759 A26 2.13712 0.00000 0.00000 -0.00002 -0.00002 2.13711 A27 2.10842 0.00000 0.00000 0.00001 0.00001 2.10843 A28 1.70851 0.00000 0.00000 0.00012 0.00012 1.70863 A29 1.78827 0.00000 0.00000 0.00010 0.00010 1.78837 A30 1.56828 0.00000 0.00000 0.00010 0.00010 1.56838 A31 2.11221 0.00000 0.00000 -0.00003 -0.00003 2.11218 A32 1.99960 0.00000 0.00000 -0.00005 -0.00005 1.99956 A33 2.09682 0.00000 0.00000 -0.00005 -0.00005 2.09678 A34 1.78831 0.00000 0.00000 -0.00009 -0.00009 1.78822 A35 1.70851 0.00000 0.00000 0.00006 0.00006 1.70857 A36 1.56832 0.00000 0.00000 -0.00011 -0.00011 1.56821 A37 2.11220 0.00000 0.00000 0.00003 0.00003 2.11223 A38 2.09681 0.00000 0.00000 0.00002 0.00002 2.09683 A39 1.99960 0.00000 0.00000 0.00000 0.00000 1.99960 A40 2.03759 0.00000 0.00000 0.00000 0.00000 2.03759 A41 2.13712 0.00000 0.00000 0.00002 0.00002 2.13714 A42 2.10843 0.00000 0.00000 -0.00003 -0.00003 2.10841 A43 2.13179 0.00000 0.00000 0.00000 0.00000 2.13179 A44 2.00239 0.00000 0.00000 0.00000 0.00000 2.00239 A45 2.14897 0.00000 0.00000 0.00000 0.00000 2.14897 A46 2.13179 0.00000 0.00000 0.00000 0.00000 2.13179 A47 2.00239 0.00000 0.00000 0.00000 0.00000 2.00239 A48 2.14897 0.00000 0.00000 0.00000 0.00000 2.14897 D1 -1.25016 0.00000 0.00000 0.00025 0.00025 -1.24991 D2 1.52645 0.00000 0.00000 -0.00007 -0.00007 1.52638 D3 -3.04354 0.00000 0.00000 0.00002 0.00002 -3.04352 D4 0.84437 0.00000 0.00000 0.00026 0.00026 0.84463 D5 -2.66220 0.00000 0.00000 -0.00006 -0.00006 -2.66226 D6 -0.94901 0.00000 0.00000 0.00004 0.00004 -0.94897 D7 3.01397 0.00000 0.00000 0.00027 0.00027 3.01424 D8 -0.49261 0.00000 0.00000 -0.00004 -0.00004 -0.49265 D9 1.22059 0.00000 0.00000 0.00005 0.00005 1.22064 D10 1.25006 0.00000 0.00000 0.00025 0.00025 1.25032 D11 -1.52645 0.00000 0.00000 0.00007 0.00007 -1.52639 D12 3.04347 0.00000 0.00000 0.00027 0.00027 3.04373 D13 -0.84446 0.00000 0.00000 0.00022 0.00022 -0.84424 D14 2.66220 0.00000 0.00000 0.00004 0.00004 2.66224 D15 0.94894 0.00000 0.00000 0.00024 0.00024 0.94918 D16 -3.01405 0.00000 0.00000 0.00020 0.00020 -3.01386 D17 0.49261 0.00000 0.00000 0.00001 0.00001 0.49262 D18 -1.22065 0.00000 0.00000 0.00021 0.00021 -1.22044 D19 -2.90328 0.00000 0.00000 0.00004 0.00004 -2.90324 D20 0.33003 0.00000 0.00000 0.00008 0.00008 0.33011 D21 -0.14341 0.00000 0.00000 -0.00030 -0.00030 -0.14371 D22 3.08990 0.00000 0.00000 -0.00026 -0.00026 3.08964 D23 1.75802 0.00000 0.00000 -0.00017 -0.00017 1.75785 D24 -1.29186 0.00000 0.00000 -0.00013 -0.00013 -1.29199 D25 -2.84362 0.00000 0.00000 -0.00008 -0.00008 -2.84370 D26 -0.67427 0.00000 0.00000 -0.00004 -0.00004 -0.67431 D27 1.43597 0.00000 0.00000 -0.00005 -0.00005 1.43592 D28 1.28571 0.00000 0.00000 -0.00009 -0.00009 1.28562 D29 -2.82813 0.00000 0.00000 -0.00005 -0.00005 -2.82818 D30 -0.71789 0.00000 0.00000 -0.00006 -0.00006 -0.71795 D31 -0.96811 0.00000 0.00000 -0.00009 -0.00009 -0.96820 D32 1.20123 0.00000 0.00000 -0.00005 -0.00005 1.20118 D33 -2.97171 0.00000 0.00000 -0.00006 -0.00006 -2.97177 D34 0.00001 0.00000 0.00000 -0.00008 -0.00008 -0.00006 D35 3.05004 0.00000 0.00000 -0.00007 -0.00007 3.04997 D36 -3.05002 0.00000 0.00000 -0.00004 -0.00004 -3.05006 D37 0.00000 0.00000 0.00000 -0.00003 -0.00003 -0.00003 D38 -0.33005 0.00000 0.00000 0.00004 0.00004 -0.33001 D39 2.90327 0.00000 0.00000 0.00003 0.00003 2.90330 D40 -3.08982 0.00000 0.00000 -0.00015 -0.00015 -3.08997 D41 0.14349 0.00000 0.00000 -0.00015 -0.00015 0.14334 D42 1.29192 0.00000 0.00000 -0.00009 -0.00009 1.29183 D43 -1.75795 0.00000 0.00000 -0.00010 -0.00010 -1.75805 D44 0.67430 0.00000 0.00000 -0.00008 -0.00008 0.67423 D45 2.84365 0.00000 0.00000 -0.00005 -0.00005 2.84360 D46 -1.43594 0.00000 0.00000 -0.00006 -0.00006 -1.43600 D47 2.82816 0.00000 0.00000 -0.00008 -0.00008 2.82808 D48 -1.28567 0.00000 0.00000 -0.00005 -0.00005 -1.28573 D49 0.71792 0.00000 0.00000 -0.00006 -0.00006 0.71786 D50 -1.20120 0.00000 0.00000 -0.00007 -0.00007 -1.20128 D51 0.96814 0.00000 0.00000 -0.00004 -0.00004 0.96810 D52 2.97174 0.00000 0.00000 -0.00005 -0.00005 2.97169 D53 1.85549 0.00000 0.00000 0.00012 0.00012 1.85561 D54 -0.05958 0.00000 0.00000 -0.00007 -0.00007 -0.05965 D55 -2.79629 0.00000 0.00000 0.00028 0.00028 -2.79601 D56 -1.29695 0.00000 0.00000 0.00012 0.00012 -1.29683 D57 3.07117 0.00000 0.00000 -0.00007 -0.00007 3.07109 D58 0.33446 0.00000 0.00000 0.00027 0.00027 0.33473 D59 0.06032 0.00000 0.00000 -0.00003 -0.00003 0.06029 D60 -3.08945 0.00000 0.00000 -0.00004 -0.00004 -3.08949 D61 -3.07061 0.00000 0.00000 -0.00003 -0.00003 -3.07064 D62 0.06280 0.00000 0.00000 -0.00004 -0.00004 0.06276 D63 -0.00002 0.00000 0.00000 0.00006 0.00006 0.00005 D64 -1.87232 0.00000 0.00000 0.00004 0.00004 -1.87227 D65 1.69649 0.00000 0.00000 -0.00012 -0.00012 1.69637 D66 1.87226 0.00000 0.00000 0.00027 0.00027 1.87253 D67 -0.00004 0.00000 0.00000 0.00025 0.00025 0.00021 D68 -2.71442 0.00000 0.00000 0.00008 0.00008 -2.71433 D69 -1.69646 0.00000 0.00000 -0.00010 -0.00010 -1.69656 D70 2.71443 0.00000 0.00000 -0.00012 -0.00012 2.71431 D71 0.00005 0.00000 0.00000 -0.00028 -0.00028 -0.00023 D72 -1.85547 0.00000 0.00000 -0.00025 -0.00025 -1.85573 D73 1.29697 0.00000 0.00000 -0.00027 -0.00027 1.29670 D74 0.05965 0.00000 0.00000 -0.00031 -0.00031 0.05933 D75 -3.07110 0.00000 0.00000 -0.00033 -0.00033 -3.07143 D76 2.79626 0.00000 0.00000 -0.00016 -0.00016 2.79611 D77 -0.33448 0.00000 0.00000 -0.00017 -0.00017 -0.33465 D78 -0.06035 0.00000 0.00000 0.00021 0.00021 -0.06014 D79 3.08943 0.00000 0.00000 0.00019 0.00019 3.08962 D80 3.07058 0.00000 0.00000 0.00023 0.00023 3.07081 D81 -0.06282 0.00000 0.00000 0.00021 0.00021 -0.06262 D82 0.00001 0.00000 0.00000 -0.00005 -0.00005 -0.00004 D83 -3.13271 0.00000 0.00000 -0.00004 -0.00004 -3.13275 D84 3.13272 0.00000 0.00000 -0.00002 -0.00002 3.13270 D85 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000599 0.001800 YES RMS Displacement 0.000143 0.001200 YES Predicted change in Energy=-3.402370D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1114 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0987 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5218 -DE/DX = 0.0 ! ! R4 R(1,8) 1.5218 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0772 -DE/DX = 0.0 ! ! R6 R(4,6) 1.4092 -DE/DX = 0.0 ! ! R7 R(4,13) 2.1302 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0772 -DE/DX = 0.0 ! ! R9 R(6,10) 1.4111 -DE/DX = 0.0 ! ! R10 R(8,9) 1.0772 -DE/DX = 0.0 ! ! R11 R(8,10) 1.4092 -DE/DX = 0.0 ! ! R12 R(8,14) 2.13 -DE/DX = 0.0 ! ! R13 R(10,11) 1.0772 -DE/DX = 0.0 ! ! R14 R(12,13) 1.4879 -DE/DX = 0.0 ! ! R15 R(12,17) 1.5001 -DE/DX = 0.0 ! ! R16 R(12,23) 1.2144 -DE/DX = 0.0 ! ! R17 R(13,14) 1.3962 -DE/DX = 0.0 ! ! R18 R(13,18) 1.0937 -DE/DX = 0.0 ! ! R19 R(14,15) 1.4879 -DE/DX = 0.0 ! ! R20 R(14,19) 1.0937 -DE/DX = 0.0 ! ! R21 R(15,16) 1.5001 -DE/DX = 0.0 ! ! R22 R(15,22) 1.2144 -DE/DX = 0.0 ! ! R23 R(16,17) 1.3336 -DE/DX = 0.0 ! ! R24 R(16,20) 1.0927 -DE/DX = 0.0 ! ! R25 R(17,21) 1.0927 -DE/DX = 0.0 ! ! A1 A(2,1,3) 105.8106 -DE/DX = 0.0 ! ! A2 A(2,1,4) 110.2918 -DE/DX = 0.0 ! ! A3 A(2,1,8) 110.291 -DE/DX = 0.0 ! ! A4 A(3,1,4) 115.6806 -DE/DX = 0.0 ! ! A5 A(3,1,8) 115.6811 -DE/DX = 0.0 ! ! A6 A(4,1,8) 99.0643 -DE/DX = 0.0 ! ! A7 A(1,4,5) 122.6729 -DE/DX = 0.0 ! ! A8 A(1,4,6) 107.2265 -DE/DX = 0.0 ! ! A9 A(1,4,13) 90.5152 -DE/DX = 0.0 ! ! A10 A(5,4,6) 126.2402 -DE/DX = 0.0 ! ! A11 A(5,4,13) 100.4255 -DE/DX = 0.0 ! ! A12 A(6,4,13) 97.6363 -DE/DX = 0.0 ! ! A13 A(4,6,7) 125.5968 -DE/DX = 0.0 ! ! A14 A(4,6,10) 108.7174 -DE/DX = 0.0 ! ! A15 A(7,6,10) 125.4578 -DE/DX = 0.0 ! ! A16 A(1,8,9) 122.6724 -DE/DX = 0.0 ! ! A17 A(1,8,10) 107.226 -DE/DX = 0.0 ! ! A18 A(1,8,14) 90.5187 -DE/DX = 0.0 ! ! A19 A(9,8,10) 126.2393 -DE/DX = 0.0 ! ! A20 A(9,8,14) 100.4249 -DE/DX = 0.0 ! ! A21 A(10,8,14) 97.639 -DE/DX = 0.0 ! ! A22 A(6,10,8) 108.7177 -DE/DX = 0.0 ! ! A23 A(6,10,11) 125.4576 -DE/DX = 0.0 ! ! A24 A(8,10,11) 125.5966 -DE/DX = 0.0 ! ! A25 A(13,12,17) 116.7452 -DE/DX = 0.0 ! ! A26 A(13,12,23) 122.4481 -DE/DX = 0.0 ! ! A27 A(17,12,23) 120.8038 -DE/DX = 0.0 ! ! A28 A(4,13,12) 97.8904 -DE/DX = 0.0 ! ! A29 A(4,13,14) 102.4602 -DE/DX = 0.0 ! ! A30 A(4,13,18) 89.856 -DE/DX = 0.0 ! ! A31 A(12,13,14) 121.0206 -DE/DX = 0.0 ! ! A32 A(12,13,18) 114.5689 -DE/DX = 0.0 ! ! A33 A(14,13,18) 120.1391 -DE/DX = 0.0 ! ! A34 A(8,14,13) 102.4627 -DE/DX = 0.0 ! ! A35 A(8,14,15) 97.8904 -DE/DX = 0.0 ! ! A36 A(8,14,19) 89.8583 -DE/DX = 0.0 ! ! A37 A(13,14,15) 121.0199 -DE/DX = 0.0 ! ! A38 A(13,14,19) 120.1384 -DE/DX = 0.0 ! ! A39 A(15,14,19) 114.5685 -DE/DX = 0.0 ! ! A40 A(14,15,16) 116.7452 -DE/DX = 0.0 ! ! A41 A(14,15,22) 122.4477 -DE/DX = 0.0 ! ! A42 A(16,15,22) 120.8042 -DE/DX = 0.0 ! ! A43 A(15,16,17) 122.1425 -DE/DX = 0.0 ! ! A44 A(15,16,20) 114.7287 -DE/DX = 0.0 ! ! A45 A(17,16,20) 123.1271 -DE/DX = 0.0 ! ! A46 A(12,17,16) 122.1426 -DE/DX = 0.0 ! ! A47 A(12,17,21) 114.7286 -DE/DX = 0.0 ! ! A48 A(16,17,21) 123.127 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -71.6289 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 87.4591 -DE/DX = 0.0 ! ! D3 D(2,1,4,13) -174.382 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) 48.3789 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) -152.533 -DE/DX = 0.0 ! ! D6 D(3,1,4,13) -54.3741 -DE/DX = 0.0 ! ! D7 D(8,1,4,5) 172.6877 -DE/DX = 0.0 ! ! D8 D(8,1,4,6) -28.2243 -DE/DX = 0.0 ! ! D9 D(8,1,4,13) 69.9346 -DE/DX = 0.0 ! ! D10 D(2,1,8,9) 71.6234 -DE/DX = 0.0 ! ! D11 D(2,1,8,10) -87.4594 -DE/DX = 0.0 ! ! D12 D(2,1,8,14) 174.3778 -DE/DX = 0.0 ! ! D13 D(3,1,8,9) -48.3842 -DE/DX = 0.0 ! ! D14 D(3,1,8,10) 152.5331 -DE/DX = 0.0 ! ! D15 D(3,1,8,14) 54.3703 -DE/DX = 0.0 ! ! D16 D(4,1,8,9) -172.6926 -DE/DX = 0.0 ! ! D17 D(4,1,8,10) 28.2246 -DE/DX = 0.0 ! ! D18 D(4,1,8,14) -69.9382 -DE/DX = 0.0 ! ! D19 D(1,4,6,7) -166.3456 -DE/DX = 0.0 ! ! D20 D(1,4,6,10) 18.9092 -DE/DX = 0.0 ! ! D21 D(5,4,6,7) -8.2166 -DE/DX = 0.0 ! ! D22 D(5,4,6,10) 177.0381 -DE/DX = 0.0 ! ! D23 D(13,4,6,7) 100.7271 -DE/DX = 0.0 ! ! D24 D(13,4,6,10) -74.0181 -DE/DX = 0.0 ! ! D25 D(1,4,13,12) -162.9275 -DE/DX = 0.0 ! ! D26 D(1,4,13,14) -38.633 -DE/DX = 0.0 ! ! D27 D(1,4,13,18) 82.2749 -DE/DX = 0.0 ! ! D28 D(5,4,13,12) 73.6657 -DE/DX = 0.0 ! ! D29 D(5,4,13,14) -162.0399 -DE/DX = 0.0 ! ! D30 D(5,4,13,18) -41.132 -DE/DX = 0.0 ! ! D31 D(6,4,13,12) -55.4688 -DE/DX = 0.0 ! ! D32 D(6,4,13,14) 68.8257 -DE/DX = 0.0 ! ! D33 D(6,4,13,18) -170.2664 -DE/DX = 0.0 ! ! D34 D(4,6,10,8) 0.0008 -DE/DX = 0.0 ! ! D35 D(4,6,10,11) 174.7544 -DE/DX = 0.0 ! ! D36 D(7,6,10,8) -174.7535 -DE/DX = 0.0 ! ! D37 D(7,6,10,11) 0.0001 -DE/DX = 0.0 ! ! D38 D(1,8,10,6) -18.9104 -DE/DX = 0.0 ! ! D39 D(1,8,10,11) 166.3451 -DE/DX = 0.0 ! ! D40 D(9,8,10,6) -177.0339 -DE/DX = 0.0 ! ! D41 D(9,8,10,11) 8.2216 -DE/DX = 0.0 ! ! D42 D(14,8,10,6) 74.0214 -DE/DX = 0.0 ! ! D43 D(14,8,10,11) -100.7231 -DE/DX = 0.0 ! ! D44 D(1,8,14,13) 38.6348 -DE/DX = 0.0 ! ! D45 D(1,8,14,15) 162.9293 -DE/DX = 0.0 ! ! D46 D(1,8,14,19) -82.2732 -DE/DX = 0.0 ! ! D47 D(9,8,14,13) 162.0418 -DE/DX = 0.0 ! ! D48 D(9,8,14,15) -73.6637 -DE/DX = 0.0 ! ! D49 D(9,8,14,19) 41.1338 -DE/DX = 0.0 ! ! D50 D(10,8,14,13) -68.824 -DE/DX = 0.0 ! ! D51 D(10,8,14,15) 55.4705 -DE/DX = 0.0 ! ! D52 D(10,8,14,19) 170.268 -DE/DX = 0.0 ! ! D53 D(17,12,13,4) 106.3117 -DE/DX = 0.0 ! ! D54 D(17,12,13,14) -3.4139 -DE/DX = 0.0 ! ! D55 D(17,12,13,18) -160.2157 -DE/DX = 0.0 ! ! D56 D(23,12,13,4) -74.3095 -DE/DX = 0.0 ! ! D57 D(23,12,13,14) 175.9648 -DE/DX = 0.0 ! ! D58 D(23,12,13,18) 19.1631 -DE/DX = 0.0 ! ! D59 D(13,12,17,16) 3.4564 -DE/DX = 0.0 ! ! D60 D(13,12,17,21) -177.0125 -DE/DX = 0.0 ! ! D61 D(23,12,17,16) -175.9333 -DE/DX = 0.0 ! ! D62 D(23,12,17,21) 3.5979 -DE/DX = 0.0 ! ! D63 D(4,13,14,8) -0.001 -DE/DX = 0.0 ! ! D64 D(4,13,14,15) -107.2758 -DE/DX = 0.0 ! ! D65 D(4,13,14,19) 97.202 -DE/DX = 0.0 ! ! D66 D(12,13,14,8) 107.2724 -DE/DX = 0.0 ! ! D67 D(12,13,14,15) -0.0024 -DE/DX = 0.0 ! ! D68 D(12,13,14,19) -155.5247 -DE/DX = 0.0 ! ! D69 D(18,13,14,8) -97.1999 -DE/DX = 0.0 ! ! D70 D(18,13,14,15) 155.5253 -DE/DX = 0.0 ! ! D71 D(18,13,14,19) 0.003 -DE/DX = 0.0 ! ! D72 D(8,14,15,16) -106.3108 -DE/DX = 0.0 ! ! D73 D(8,14,15,22) 74.3108 -DE/DX = 0.0 ! ! D74 D(13,14,15,16) 3.4176 -DE/DX = 0.0 ! ! D75 D(13,14,15,22) -175.9608 -DE/DX = 0.0 ! ! D76 D(19,14,15,16) 160.2141 -DE/DX = 0.0 ! ! D77 D(19,14,15,22) -19.1643 -DE/DX = 0.0 ! ! D78 D(14,15,16,17) -3.458 -DE/DX = 0.0 ! ! D79 D(14,15,16,20) 177.0112 -DE/DX = 0.0 ! ! D80 D(22,15,16,17) 175.9313 -DE/DX = 0.0 ! ! D81 D(22,15,16,20) -3.5995 -DE/DX = 0.0 ! ! D82 D(15,16,17,12) 0.0004 -DE/DX = 0.0 ! ! D83 D(15,16,17,21) -179.4911 -DE/DX = 0.0 ! ! D84 D(20,16,17,12) 179.4915 -DE/DX = 0.0 ! ! D85 D(20,16,17,21) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001170 -0.001931 0.002046 2 1 0 -0.038142 0.010688 1.112711 3 1 0 1.068242 -0.007715 -0.259681 4 6 0 -0.817584 -1.163719 -0.541870 5 1 0 -0.501852 -2.189760 -0.452617 6 6 0 -2.144079 -0.709559 -0.682804 7 1 0 -3.006745 -1.333991 -0.844501 8 6 0 -0.811442 1.151652 -0.567941 9 1 0 -0.490292 2.177758 -0.501719 10 6 0 -2.140337 0.701470 -0.698681 11 1 0 -2.999691 1.326669 -0.874436 12 6 0 -1.194545 -1.500297 -3.255970 13 6 0 -0.157542 -0.727965 -2.519779 14 6 0 -0.153846 0.668187 -2.535407 15 6 0 -1.186776 1.429313 -3.288817 16 6 0 -2.264434 0.626552 -3.955537 17 6 0 -2.267969 -0.706979 -3.940588 18 1 0 0.768630 -1.277474 -2.328812 19 1 0 0.775252 1.216911 -2.356780 20 1 0 -3.033366 1.220175 -4.455872 21 1 0 -3.040065 -1.307585 -4.427536 22 8 0 -1.167027 2.640203 -3.379411 23 8 0 -1.181248 -2.713004 -3.319372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.111433 0.000000 3 H 1.098716 1.762920 0.000000 4 C 1.521826 2.173569 2.229869 0.000000 5 H 2.290490 2.739936 2.695132 1.077224 0.000000 6 C 2.360477 2.859651 3.315211 1.409154 2.222812 7 H 3.396848 3.801505 4.325105 2.216530 2.675893 8 C 1.521832 2.173564 2.229880 2.315526 3.357704 9 H 2.290492 2.739894 2.695163 3.357708 4.367809 10 C 2.360475 2.859641 3.315213 2.291985 3.332325 11 H 3.396846 3.801491 4.325110 3.327796 4.333867 12 C 3.780146 4.765052 4.040514 2.760747 2.968834 13 C 2.629053 3.708754 2.670084 2.130179 2.555104 14 C 2.629022 3.708701 2.670070 2.787583 3.553447 15 C 3.780139 4.765009 4.040522 3.795502 4.648746 16 C 4.603305 5.569812 5.016809 4.117229 4.827915 17 C 4.603309 5.569831 5.016807 3.723374 4.181358 18 H 2.765665 3.762223 2.446090 2.392107 2.442641 19 H 2.765653 3.762174 2.446094 3.390933 4.106366 20 H 5.529464 6.437650 5.994907 5.090388 5.836289 21 H 5.529470 6.437681 5.994903 4.478674 4.797994 22 O 4.447449 5.326152 4.662682 4.758526 5.686574 23 O 4.447454 5.326213 4.662671 3.201101 2.992265 6 7 8 9 10 6 C 0.000000 7 H 1.077150 0.000000 8 C 2.291990 3.327801 0.000000 9 H 3.332327 4.333868 1.077226 0.000000 10 C 1.411123 2.216986 1.409155 2.222806 0.000000 11 H 2.216984 2.660838 2.216530 2.675883 1.077151 12 C 2.854481 3.021077 3.795405 4.648650 3.504572 13 C 2.705762 3.360325 2.787512 3.553381 3.048141 14 C 3.048171 3.873875 2.130046 2.554973 2.705701 15 C 3.504640 4.113735 2.760642 2.968699 2.854442 16 C 3.537012 3.751440 3.723268 4.181229 3.260081 17 C 3.260140 3.244178 4.117127 4.827801 3.536946 18 H 3.393485 4.057071 3.390862 4.106309 3.877580 19 H 3.877625 4.805995 2.392029 2.442556 3.393469 20 H 4.330212 4.423400 4.478577 4.797865 3.896542 21 H 3.896594 3.583288 5.090293 5.836180 4.330147 22 O 4.409900 5.060093 3.201029 2.992145 3.448526 23 O 3.448525 3.370327 4.758434 5.686487 4.409819 11 12 13 14 15 11 H 0.000000 12 C 4.113634 0.000000 13 C 3.873821 1.487901 0.000000 14 C 3.360246 2.510893 1.396245 0.000000 15 C 3.020998 2.929804 2.510895 1.487912 0.000000 16 C 3.244064 2.481440 2.887060 2.544225 1.500095 17 C 3.751325 1.500097 2.544217 2.887062 2.481436 18 H 4.805935 2.182505 1.093719 2.163155 3.474466 19 H 4.057041 3.474458 2.163150 1.093723 2.182513 20 H 3.583177 3.495996 3.976690 3.504926 2.194458 21 H 4.423285 2.194459 3.504916 3.976693 3.495993 22 O 3.370300 4.142430 3.619749 2.372282 1.214435 23 O 5.059980 1.214436 2.372277 3.619752 4.142433 16 17 18 19 20 16 C 0.000000 17 C 1.333620 0.000000 18 H 3.933323 3.484856 0.000000 19 H 3.484859 3.933319 2.494550 0.000000 20 H 1.092693 2.136650 5.021733 4.348766 0.000000 21 H 2.136650 1.092693 4.348760 5.021729 2.527928 22 O 2.364532 3.568000 4.494298 2.616100 2.580400 23 O 3.568001 2.364531 2.616100 4.494297 4.493536 21 22 23 21 H 0.000000 22 O 4.493536 0.000000 23 O 2.580394 5.353562 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 2.425634 0.000338 -0.526703 2 1 0 3.482292 0.000535 -0.182091 3 1 0 2.468814 0.000335 -1.624571 4 6 0 1.665224 -1.157553 0.103391 5 1 0 1.828049 -2.183665 -0.181206 6 6 0 1.167852 -0.705439 1.341910 7 1 0 0.767966 -1.330365 2.122814 8 6 0 1.664814 1.157973 0.103383 9 1 0 1.827339 2.184144 -0.181176 10 6 0 1.167613 0.705684 1.341908 11 1 0 0.767515 1.330473 2.122814 12 6 0 -1.050595 -1.465033 -0.285839 13 6 0 -0.048973 -0.698116 -1.074788 14 6 0 -0.049134 0.698129 -1.074760 15 6 0 -1.050982 1.464771 -0.285809 16 6 0 -1.997372 0.666548 0.561228 17 6 0 -1.997199 -0.667072 0.561211 18 1 0 0.384953 -1.247207 -1.915282 19 1 0 0.384625 1.247343 -1.915263 20 1 0 -2.684738 1.263605 1.165404 21 1 0 -2.684410 -1.264323 1.165373 22 8 0 -1.120589 2.676640 -0.322962 23 8 0 -1.119873 -2.676922 -0.322989 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0623043 1.0473484 0.6826967 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17524 -1.17480 -1.14878 -1.07138 -0.98078 Alpha occ. eigenvalues -- -0.93129 -0.92662 -0.88384 -0.80696 -0.77880 Alpha occ. eigenvalues -- -0.74099 -0.70236 -0.66248 -0.63000 -0.62250 Alpha occ. eigenvalues -- -0.61343 -0.59555 -0.56821 -0.54476 -0.53735 Alpha occ. eigenvalues -- -0.52664 -0.50838 -0.50697 -0.50411 -0.50168 Alpha occ. eigenvalues -- -0.49380 -0.48154 -0.44397 -0.41722 -0.39238 Alpha occ. eigenvalues -- -0.37599 -0.36443 -0.35154 Alpha virt. eigenvalues -- -0.05456 -0.01376 -0.00795 0.02806 0.04412 Alpha virt. eigenvalues -- 0.07514 0.09375 0.11002 0.11275 0.12006 Alpha virt. eigenvalues -- 0.12825 0.13813 0.14278 0.15020 0.16344 Alpha virt. eigenvalues -- 0.16504 0.17222 0.18028 0.18119 0.19352 Alpha virt. eigenvalues -- 0.19498 0.19952 0.20030 0.20277 0.20511 Alpha virt. eigenvalues -- 0.20639 0.20913 0.21211 0.21236 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17524 -1.17480 -1.14878 -1.07138 -0.98078 1 1 C 1S 0.00072 0.12369 0.33788 -0.14839 0.04185 2 1PX -0.00024 -0.04192 -0.09531 0.01593 -0.01942 3 1PY 0.00707 -0.00005 -0.00001 0.00001 0.00001 4 1PZ 0.00018 0.03162 0.08810 -0.04866 -0.06626 5 2 H 1S 0.00025 0.04231 0.12224 -0.06541 0.00054 6 3 H 1S 0.00025 0.04377 0.11469 -0.04093 0.06119 7 4 C 1S -0.02089 0.13885 0.33460 -0.12700 -0.02782 8 1PX 0.01229 -0.01882 -0.00617 -0.03156 -0.01314 9 1PY 0.00590 0.04741 0.13535 -0.04946 -0.02014 10 1PZ 0.00209 0.01249 0.04247 -0.03588 -0.10749 11 5 H 1S -0.01409 0.04500 0.09279 -0.03464 0.01196 12 6 C 1S -0.01101 0.13058 0.32496 -0.13439 -0.21047 13 1PX 0.00351 0.00766 0.04357 -0.04085 -0.01331 14 1PY 0.00912 0.02891 0.08481 -0.03501 -0.05891 15 1PZ 0.00628 -0.05184 -0.11775 0.03410 -0.01214 16 7 H 1S -0.00744 0.03758 0.08362 -0.03260 -0.08354 17 8 C 1S 0.02251 0.13860 0.33461 -0.12699 -0.02776 18 1PX -0.01251 -0.01866 -0.00612 -0.03159 -0.01316 19 1PY 0.00535 -0.04748 -0.13535 0.04945 0.02014 20 1PZ -0.00194 0.01252 0.04247 -0.03588 -0.10749 21 9 H 1S 0.01461 0.04484 0.09279 -0.03463 0.01198 22 10 C 1S 0.01252 0.13044 0.32496 -0.13438 -0.21044 23 1PX -0.00343 0.00770 0.04360 -0.04086 -0.01333 24 1PY 0.00878 -0.02901 -0.08480 0.03500 0.05893 25 1PZ -0.00688 -0.05176 -0.11775 0.03410 -0.01216 26 11 H 1S 0.00788 0.03749 0.08363 -0.03260 -0.08352 27 12 C 1S -0.33053 0.35135 -0.05846 0.20322 0.04114 28 1PX 0.01157 0.00168 0.04258 -0.02395 0.14280 29 1PY 0.22721 -0.16178 0.16019 0.23564 0.02855 30 1PZ 0.00660 -0.00677 -0.00257 0.02400 -0.13181 31 13 C 1S -0.07286 0.16679 0.16327 0.24717 0.42382 32 1PX 0.03228 -0.03361 0.04688 -0.09350 0.00416 33 1PY 0.06992 -0.01410 0.06742 0.07297 0.10417 34 1PZ -0.02358 0.04815 0.03038 0.04118 -0.04089 35 14 C 1S 0.07480 0.16593 0.16329 0.24717 0.42384 36 1PX -0.03269 -0.03323 0.04690 -0.09349 0.00419 37 1PY 0.07007 0.01328 -0.06740 -0.07300 -0.10415 38 1PZ 0.02414 0.04787 0.03038 0.04117 -0.04090 39 15 C 1S 0.33463 0.34746 -0.05844 0.20322 0.04114 40 1PX -0.01162 0.00178 0.04263 -0.02389 0.14281 41 1PY 0.22910 0.15910 -0.16017 -0.23565 -0.02852 42 1PZ -0.00668 -0.00669 -0.00257 0.02400 -0.13182 43 16 C 1S 0.07303 0.12884 0.03440 0.42226 -0.34583 44 1PX 0.02877 0.04963 0.01269 0.05738 0.03861 45 1PY 0.07208 0.01966 -0.03802 -0.13075 0.10227 46 1PZ -0.02692 -0.04281 -0.00151 -0.05257 -0.03868 47 17 C 1S -0.07152 0.12969 0.03439 0.42226 -0.34583 48 1PX -0.02820 0.04997 0.01268 0.05734 0.03864 49 1PY 0.07183 -0.02049 0.03803 0.13077 -0.10226 50 1PZ 0.02642 -0.04313 -0.00151 -0.05257 -0.03868 51 18 H 1S -0.03581 0.06242 0.06019 0.06130 0.18512 52 19 H 1S 0.03654 0.06200 0.06019 0.06130 0.18513 53 20 H 1S 0.03637 0.04276 0.00105 0.12590 -0.15014 54 21 H 1S -0.03587 0.04319 0.00105 0.12590 -0.15014 55 22 O 1S 0.50217 0.42808 -0.25296 -0.20836 -0.02805 56 1PX 0.01459 0.01602 0.00404 -0.01033 0.04337 57 1PY -0.24524 -0.22367 0.09219 -0.00542 -0.00713 58 1PZ 0.00772 0.00661 -0.00418 0.00427 -0.04161 59 23 O 1S -0.49711 0.43394 -0.25298 -0.20836 -0.02803 60 1PX -0.01434 0.01613 0.00407 -0.01033 0.04336 61 1PY -0.24260 0.22654 -0.09220 0.00541 0.00715 62 1PZ -0.00764 0.00670 -0.00418 0.00427 -0.04161 6 7 8 9 10 O O O O O Eigenvalues -- -0.93129 -0.92662 -0.88384 -0.80696 -0.77880 1 1 C 1S 0.00011 0.51931 -0.00001 -0.00002 0.10506 2 1PX 0.00004 0.04077 0.00002 -0.00001 0.07363 3 1PY -0.18433 0.00004 -0.12043 -0.01973 0.00001 4 1PZ -0.00001 -0.04716 0.00000 0.00000 0.03598 5 2 H 1S 0.00005 0.24444 -0.00001 -0.00001 0.09319 6 3 H 1S 0.00005 0.25897 0.00000 -0.00001 0.01742 7 4 C 1S 0.39539 0.10455 0.24360 0.07237 0.01480 8 1PX -0.03906 0.15134 0.01182 0.02135 0.04917 9 1PY -0.05800 0.04879 -0.03556 -0.00167 0.00543 10 1PZ 0.05492 -0.18060 0.06046 0.08897 0.01400 11 5 H 1S 0.20328 0.06011 0.12309 0.01830 0.00443 12 6 C 1S 0.24414 -0.35811 0.16314 0.12564 -0.03129 13 1PX 0.02534 0.05940 0.03299 0.01377 0.01754 14 1PY -0.16264 -0.09650 -0.10785 -0.08151 -0.01673 15 1PZ -0.09321 -0.06648 -0.05080 -0.00582 -0.01623 16 7 H 1S 0.12159 -0.17196 0.08061 0.08142 -0.01905 17 8 C 1S 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0.82449 6 3 H 1S 0.83697 7 4 C 1S 1.13820 8 1PX 0.90593 9 1PY 1.03280 10 1PZ 0.96339 11 5 H 1S 0.84891 12 6 C 1S 1.11804 13 1PX 1.03735 14 1PY 1.01131 15 1PZ 1.01496 16 7 H 1S 0.83742 17 8 C 1S 1.13820 18 1PX 0.90593 19 1PY 1.03282 20 1PZ 0.96340 21 9 H 1S 0.84891 22 10 C 1S 1.11805 23 1PX 1.03734 24 1PY 1.01130 25 1PZ 1.01496 26 11 H 1S 0.83743 27 12 C 1S 1.10326 28 1PX 0.78895 29 1PY 0.83379 30 1PZ 0.74987 31 13 C 1S 1.13562 32 1PX 1.04161 33 1PY 1.01065 34 1PZ 1.08505 35 14 C 1S 1.13562 36 1PX 1.04156 37 1PY 1.01066 38 1PZ 1.08503 39 15 C 1S 1.10326 40 1PX 0.78896 41 1PY 0.83379 42 1PZ 0.74987 43 16 C 1S 1.14193 44 1PX 1.04042 45 1PY 1.02363 46 1PZ 1.02918 47 17 C 1S 1.14193 48 1PX 1.04040 49 1PY 1.02365 50 1PZ 1.02917 51 18 H 1S 0.82332 52 19 H 1S 0.82332 53 20 H 1S 0.81883 54 21 H 1S 0.81884 55 22 O 1S 1.85468 56 1PX 1.70182 57 1PY 1.29688 58 1PZ 1.62260 59 23 O 1S 1.85468 60 1PX 1.70183 61 1PY 1.29687 62 1PZ 1.62260 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.317777 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.824488 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.836974 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.040318 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.848909 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.181670 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 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0.000000 0.000000 0.000000 0.000000 0.000000 3.475877 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.272928 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.272867 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.475884 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.235158 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.235145 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.823320 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.823323 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.818835 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.818836 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.475965 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.475973 Mulliken charges: 1 1 C -0.317777 2 H 0.175512 3 H 0.163026 4 C -0.040318 5 H 0.151091 6 C -0.181670 7 H 0.162577 8 C -0.040348 9 H 0.151092 10 C -0.181651 11 H 0.162575 12 C 0.524123 13 C -0.272928 14 C -0.272867 15 C 0.524116 16 C -0.235158 17 C -0.235145 18 H 0.176680 19 H 0.176677 20 H 0.181165 21 H 0.181164 22 O -0.475965 23 O -0.475973 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.020761 4 C 0.110773 6 C -0.019093 8 C 0.110745 10 C -0.019077 12 C 0.524123 13 C -0.096248 14 C -0.096190 15 C 0.524116 16 C -0.053992 17 C -0.053981 22 O -0.475965 23 O -0.475973 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.7249 Y= 0.0005 Z= 0.4039 Tot= 2.7547 N-N= 4.379085839328D+02 E-N=-7.903171791173D+02 KE=-4.147512972874D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.175238 -0.973856 2 O -1.174800 -1.023880 3 O -1.148781 -1.112619 4 O -1.071378 -1.041004 5 O -0.980784 -0.995831 6 O -0.931289 -0.927493 7 O -0.926625 -0.949247 8 O -0.883839 -0.849415 9 O -0.806963 -0.796222 10 O -0.778800 -0.734607 11 O -0.740990 -0.757044 12 O -0.702359 -0.721923 13 O -0.662476 -0.663426 14 O -0.629996 -0.554002 15 O -0.622498 -0.553219 16 O -0.613427 -0.581663 17 O -0.595553 -0.555747 18 O -0.568213 -0.551686 19 O -0.544756 -0.418117 20 O -0.537350 -0.493071 21 O -0.526638 -0.452188 22 O -0.508381 -0.485822 23 O -0.506969 -0.434992 24 O -0.504109 -0.486318 25 O -0.501684 -0.469749 26 O -0.493801 -0.481436 27 O -0.481542 -0.469984 28 O -0.443967 -0.448822 29 O -0.417218 -0.400484 30 O -0.392382 -0.265129 31 O -0.375994 -0.306780 32 O -0.364428 -0.396248 33 O -0.351542 -0.385544 34 V -0.054563 -0.289070 35 V -0.013760 -0.307484 36 V -0.007950 -0.302543 37 V 0.028065 -0.228455 38 V 0.044120 -0.264611 39 V 0.075139 -0.240080 40 V 0.093747 -0.247766 41 V 0.110024 -0.239532 42 V 0.112751 -0.226244 43 V 0.120065 -0.207520 44 V 0.128246 -0.225314 45 V 0.138129 -0.180828 46 V 0.142778 -0.131977 47 V 0.150203 -0.193182 48 V 0.163441 -0.069995 49 V 0.165042 -0.242347 50 V 0.172218 -0.196716 51 V 0.180284 -0.262856 52 V 0.181187 -0.270271 53 V 0.193521 -0.268376 54 V 0.194984 -0.131356 55 V 0.199520 -0.261425 56 V 0.200304 -0.270702 57 V 0.202766 -0.264735 58 V 0.205106 -0.262938 59 V 0.206387 -0.271062 60 V 0.209125 -0.259306 61 V 0.212113 -0.228265 62 V 0.212360 -0.260884 Total kinetic energy from orbitals=-4.147512972874D+01 1|1| IMPERIAL COLLEGE-CHWS-293|FTS|RPM6|ZDO|C11H10O2|ESC14|16-Nov-2016 |0||# opt=(calcfc,ts) freq pm6 geom=connectivity integral=grid=ultrafi ne pop=full gfprint||Title Card Required||0,1|C,0.0011698463,-0.001930 5396,0.0020459266|H,-0.0381419976,0.010687979,1.1127114707|H,1.0682417 77,-0.0077150821,-0.2596811883|C,-0.8175840362,-1.1637193307,-0.541869 7797|H,-0.5018517261,-2.1897600063,-0.4526165011|C,-2.1440793643,-0.70 95586126,-0.6828044082|H,-3.0067449256,-1.3339905732,-0.844500543|C,-0 .8114417403,1.1516516626,-0.5679405512|H,-0.4902921795,2.1777578386,-0 .5017193591|C,-2.1403367494,0.7014698965,-0.69868069|H,-2.9996905848,1 .3266693459,-0.8744358886|C,-1.1945454522,-1.5002965547,-3.2559695545| C,-0.157541641,-0.7279654091,-2.5197794713|C,-0.1538464979,0.668187114 1,-2.5354074375|C,-1.1867764742,1.4293126199,-3.2888172334|C,-2.264434 3354,0.6265522067,-3.9555369087|C,-2.2679686768,-0.7069794458,-3.94058 84242|H,0.7686297182,-1.277473557,-2.3288115414|H,0.7752519794,1.21691 09883,-2.3567797681|H,-3.0333655664,1.2201751089,-4.4558715603|H,-3.04 00653965,-1.3075848808,-4.4275362652|O,-1.1670269629,2.64020282,-3.379 4105916|O,-1.181248354,-2.7130037087,-3.3193715819||Version=EM64W-G09R evD.01|State=1-A|HF=0.0476604|RMSD=5.505e-009|RMSF=5.019e-006|Dipole=0 .1434235,0.0117219,1.0741748|PG=C01 [X(C11H10O2)]||@ The theorems and results in mathematical physics are not theorems and results about Nature, but about our description of it. --Gerard 't Hooft Job cpu time: 0 days 0 hours 0 minutes 26.0 seconds. File lengths (MBytes): RWF= 39 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 16 16:41:28 2016. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 2_ 2nd Try out\Endo_PM6_TS for MO.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.0011698463,-0.0019305396,0.0020459266 H,0,-0.0381419976,0.010687979,1.1127114707 H,0,1.068241777,-0.0077150821,-0.2596811883 C,0,-0.8175840362,-1.1637193307,-0.5418697797 H,0,-0.5018517261,-2.1897600063,-0.4526165011 C,0,-2.1440793643,-0.7095586126,-0.6828044082 H,0,-3.0067449256,-1.3339905732,-0.844500543 C,0,-0.8114417403,1.1516516626,-0.5679405512 H,0,-0.4902921795,2.1777578386,-0.5017193591 C,0,-2.1403367494,0.7014698965,-0.69868069 H,0,-2.9996905848,1.3266693459,-0.8744358886 C,0,-1.1945454522,-1.5002965547,-3.2559695545 C,0,-0.157541641,-0.7279654091,-2.5197794713 C,0,-0.1538464979,0.6681871141,-2.5354074375 C,0,-1.1867764742,1.4293126199,-3.2888172334 C,0,-2.2644343354,0.6265522067,-3.9555369087 C,0,-2.2679686768,-0.7069794458,-3.9405884242 H,0,0.7686297182,-1.277473557,-2.3288115414 H,0,0.7752519794,1.2169109883,-2.3567797681 H,0,-3.0333655664,1.2201751089,-4.4558715603 H,0,-3.0400653965,-1.3075848808,-4.4275362652 O,0,-1.1670269629,2.64020282,-3.3794105916 O,0,-1.181248354,-2.7130037087,-3.3193715819 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1114 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0987 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.5218 calculate D2E/DX2 analytically ! ! R4 R(1,8) 1.5218 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.0772 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.4092 calculate D2E/DX2 analytically ! ! R7 R(4,13) 2.1302 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0772 calculate D2E/DX2 analytically ! ! R9 R(6,10) 1.4111 calculate D2E/DX2 analytically ! ! R10 R(8,9) 1.0772 calculate D2E/DX2 analytically ! ! R11 R(8,10) 1.4092 calculate D2E/DX2 analytically ! ! R12 R(8,14) 2.13 calculate D2E/DX2 analytically ! ! R13 R(10,11) 1.0772 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.4879 calculate D2E/DX2 analytically ! ! R15 R(12,17) 1.5001 calculate D2E/DX2 analytically ! ! R16 R(12,23) 1.2144 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.3962 calculate D2E/DX2 analytically ! ! R18 R(13,18) 1.0937 calculate D2E/DX2 analytically ! ! R19 R(14,15) 1.4879 calculate D2E/DX2 analytically ! ! R20 R(14,19) 1.0937 calculate D2E/DX2 analytically ! ! R21 R(15,16) 1.5001 calculate D2E/DX2 analytically ! ! R22 R(15,22) 1.2144 calculate D2E/DX2 analytically ! ! R23 R(16,17) 1.3336 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) 105.8106 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 110.2918 calculate D2E/DX2 analytically ! ! A3 A(2,1,8) 110.291 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 115.6806 calculate D2E/DX2 analytically ! ! A5 A(3,1,8) 115.6811 calculate D2E/DX2 analytically ! ! A6 A(4,1,8) 99.0643 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 122.6729 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 107.2265 calculate D2E/DX2 analytically ! ! A9 A(1,4,13) 90.5152 calculate D2E/DX2 analytically ! ! A10 A(5,4,6) 126.2402 calculate D2E/DX2 analytically ! ! A11 A(5,4,13) 100.4255 calculate D2E/DX2 analytically ! ! A12 A(6,4,13) 97.6363 calculate D2E/DX2 analytically ! ! A13 A(4,6,7) 125.5968 calculate D2E/DX2 analytically ! ! A14 A(4,6,10) 108.7174 calculate D2E/DX2 analytically ! ! A15 A(7,6,10) 125.4578 calculate D2E/DX2 analytically ! ! A16 A(1,8,9) 122.6724 calculate D2E/DX2 analytically ! ! A17 A(1,8,10) 107.226 calculate D2E/DX2 analytically ! ! A18 A(1,8,14) 90.5187 calculate D2E/DX2 analytically ! ! A19 A(9,8,10) 126.2393 calculate D2E/DX2 analytically ! ! A20 A(9,8,14) 100.4249 calculate D2E/DX2 analytically ! ! A21 A(10,8,14) 97.639 calculate D2E/DX2 analytically ! ! A22 A(6,10,8) 108.7177 calculate D2E/DX2 analytically ! ! A23 A(6,10,11) 125.4576 calculate D2E/DX2 analytically ! ! A24 A(8,10,11) 125.5966 calculate D2E/DX2 analytically ! ! A25 A(13,12,17) 116.7452 calculate D2E/DX2 analytically ! ! A26 A(13,12,23) 122.4481 calculate D2E/DX2 analytically ! ! A27 A(17,12,23) 120.8038 calculate D2E/DX2 analytically ! ! A28 A(4,13,12) 97.8904 calculate D2E/DX2 analytically ! ! A29 A(4,13,14) 102.4602 calculate D2E/DX2 analytically ! ! A30 A(4,13,18) 89.856 calculate D2E/DX2 analytically ! ! A31 A(12,13,14) 121.0206 calculate D2E/DX2 analytically ! ! A32 A(12,13,18) 114.5689 calculate D2E/DX2 analytically ! ! A33 A(14,13,18) 120.1391 calculate D2E/DX2 analytically ! ! A34 A(8,14,13) 102.4627 calculate D2E/DX2 analytically ! ! A35 A(8,14,15) 97.8904 calculate D2E/DX2 analytically ! ! A36 A(8,14,19) 89.8583 calculate D2E/DX2 analytically ! ! A37 A(13,14,15) 121.0199 calculate D2E/DX2 analytically ! ! A38 A(13,14,19) 120.1384 calculate D2E/DX2 analytically ! ! A39 A(15,14,19) 114.5685 calculate D2E/DX2 analytically ! ! A40 A(14,15,16) 116.7452 calculate D2E/DX2 analytically ! ! A41 A(14,15,22) 122.4477 calculate D2E/DX2 analytically ! ! A42 A(16,15,22) 120.8042 calculate D2E/DX2 analytically ! ! A43 A(15,16,17) 122.1425 calculate D2E/DX2 analytically ! ! A44 A(15,16,20) 114.7287 calculate D2E/DX2 analytically ! ! A45 A(17,16,20) 123.1271 calculate D2E/DX2 analytically ! ! A46 A(12,17,16) 122.1426 calculate D2E/DX2 analytically ! ! A47 A(12,17,21) 114.7286 calculate D2E/DX2 analytically ! ! A48 A(16,17,21) 123.127 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -71.6289 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 87.4591 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,13) -174.382 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,5) 48.3789 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,6) -152.533 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,13) -54.3741 calculate D2E/DX2 analytically ! ! D7 D(8,1,4,5) 172.6877 calculate D2E/DX2 analytically ! ! D8 D(8,1,4,6) -28.2243 calculate D2E/DX2 analytically ! ! D9 D(8,1,4,13) 69.9346 calculate D2E/DX2 analytically ! ! D10 D(2,1,8,9) 71.6234 calculate D2E/DX2 analytically ! ! D11 D(2,1,8,10) -87.4594 calculate D2E/DX2 analytically ! ! D12 D(2,1,8,14) 174.3778 calculate D2E/DX2 analytically ! ! D13 D(3,1,8,9) -48.3842 calculate D2E/DX2 analytically ! ! D14 D(3,1,8,10) 152.5331 calculate D2E/DX2 analytically ! ! D15 D(3,1,8,14) 54.3703 calculate D2E/DX2 analytically ! ! D16 D(4,1,8,9) -172.6926 calculate D2E/DX2 analytically ! ! D17 D(4,1,8,10) 28.2246 calculate D2E/DX2 analytically ! ! D18 D(4,1,8,14) -69.9382 calculate D2E/DX2 analytically ! ! D19 D(1,4,6,7) -166.3456 calculate D2E/DX2 analytically ! ! D20 D(1,4,6,10) 18.9092 calculate D2E/DX2 analytically ! ! D21 D(5,4,6,7) -8.2166 calculate D2E/DX2 analytically ! ! D22 D(5,4,6,10) 177.0381 calculate D2E/DX2 analytically ! ! D23 D(13,4,6,7) 100.7271 calculate D2E/DX2 analytically ! ! D24 D(13,4,6,10) -74.0181 calculate D2E/DX2 analytically ! ! D25 D(1,4,13,12) -162.9275 calculate D2E/DX2 analytically ! ! D26 D(1,4,13,14) -38.633 calculate D2E/DX2 analytically ! ! D27 D(1,4,13,18) 82.2749 calculate D2E/DX2 analytically ! ! D28 D(5,4,13,12) 73.6657 calculate D2E/DX2 analytically ! ! D29 D(5,4,13,14) -162.0399 calculate D2E/DX2 analytically ! ! D30 D(5,4,13,18) -41.132 calculate D2E/DX2 analytically ! ! D31 D(6,4,13,12) -55.4688 calculate D2E/DX2 analytically ! ! D32 D(6,4,13,14) 68.8257 calculate D2E/DX2 analytically ! ! D33 D(6,4,13,18) -170.2664 calculate D2E/DX2 analytically ! ! D34 D(4,6,10,8) 0.0008 calculate D2E/DX2 analytically ! ! D35 D(4,6,10,11) 174.7544 calculate D2E/DX2 analytically ! ! D36 D(7,6,10,8) -174.7535 calculate D2E/DX2 analytically ! ! D37 D(7,6,10,11) 0.0001 calculate D2E/DX2 analytically ! ! D38 D(1,8,10,6) -18.9104 calculate D2E/DX2 analytically ! ! D39 D(1,8,10,11) 166.3451 calculate D2E/DX2 analytically ! ! D40 D(9,8,10,6) -177.0339 calculate D2E/DX2 analytically ! ! D41 D(9,8,10,11) 8.2216 calculate D2E/DX2 analytically ! ! D42 D(14,8,10,6) 74.0214 calculate D2E/DX2 analytically ! ! D43 D(14,8,10,11) -100.7231 calculate D2E/DX2 analytically ! ! D44 D(1,8,14,13) 38.6348 calculate D2E/DX2 analytically ! ! D45 D(1,8,14,15) 162.9293 calculate D2E/DX2 analytically ! ! D46 D(1,8,14,19) -82.2732 calculate D2E/DX2 analytically ! ! D47 D(9,8,14,13) 162.0418 calculate D2E/DX2 analytically ! ! D48 D(9,8,14,15) -73.6637 calculate D2E/DX2 analytically ! ! D49 D(9,8,14,19) 41.1338 calculate D2E/DX2 analytically ! ! D50 D(10,8,14,13) -68.824 calculate D2E/DX2 analytically ! ! D51 D(10,8,14,15) 55.4705 calculate D2E/DX2 analytically ! ! D52 D(10,8,14,19) 170.268 calculate D2E/DX2 analytically ! ! D53 D(17,12,13,4) 106.3117 calculate D2E/DX2 analytically ! ! D54 D(17,12,13,14) -3.4139 calculate D2E/DX2 analytically ! ! D55 D(17,12,13,18) -160.2157 calculate D2E/DX2 analytically ! ! D56 D(23,12,13,4) -74.3095 calculate D2E/DX2 analytically ! ! D57 D(23,12,13,14) 175.9648 calculate D2E/DX2 analytically ! ! D58 D(23,12,13,18) 19.1631 calculate D2E/DX2 analytically ! ! D59 D(13,12,17,16) 3.4564 calculate D2E/DX2 analytically ! ! D60 D(13,12,17,21) -177.0125 calculate D2E/DX2 analytically ! ! D61 D(23,12,17,16) -175.9333 calculate D2E/DX2 analytically ! ! D62 D(23,12,17,21) 3.5979 calculate D2E/DX2 analytically ! ! D63 D(4,13,14,8) -0.001 calculate D2E/DX2 analytically ! ! D64 D(4,13,14,15) -107.2758 calculate D2E/DX2 analytically ! ! D65 D(4,13,14,19) 97.202 calculate D2E/DX2 analytically ! ! D66 D(12,13,14,8) 107.2724 calculate D2E/DX2 analytically ! ! D67 D(12,13,14,15) -0.0024 calculate D2E/DX2 analytically ! ! D68 D(12,13,14,19) -155.5247 calculate D2E/DX2 analytically ! ! D69 D(18,13,14,8) -97.1999 calculate D2E/DX2 analytically ! ! D70 D(18,13,14,15) 155.5253 calculate D2E/DX2 analytically ! ! D71 D(18,13,14,19) 0.003 calculate D2E/DX2 analytically ! ! D72 D(8,14,15,16) -106.3108 calculate D2E/DX2 analytically ! ! D73 D(8,14,15,22) 74.3108 calculate D2E/DX2 analytically ! ! D74 D(13,14,15,16) 3.4176 calculate D2E/DX2 analytically ! ! D75 D(13,14,15,22) -175.9608 calculate D2E/DX2 analytically ! ! D76 D(19,14,15,16) 160.2141 calculate D2E/DX2 analytically ! ! D77 D(19,14,15,22) -19.1643 calculate D2E/DX2 analytically ! ! D78 D(14,15,16,17) -3.458 calculate D2E/DX2 analytically ! ! D79 D(14,15,16,20) 177.0112 calculate D2E/DX2 analytically ! ! D80 D(22,15,16,17) 175.9313 calculate D2E/DX2 analytically ! ! D81 D(22,15,16,20) -3.5995 calculate D2E/DX2 analytically ! ! D82 D(15,16,17,12) 0.0004 calculate D2E/DX2 analytically ! ! D83 D(15,16,17,21) -179.4911 calculate D2E/DX2 analytically ! ! D84 D(20,16,17,12) 179.4915 calculate D2E/DX2 analytically ! ! D85 D(20,16,17,21) 0.0 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 0.001170 -0.001931 0.002046 2 1 0 -0.038142 0.010688 1.112711 3 1 0 1.068242 -0.007715 -0.259681 4 6 0 -0.817584 -1.163719 -0.541870 5 1 0 -0.501852 -2.189760 -0.452617 6 6 0 -2.144079 -0.709559 -0.682804 7 1 0 -3.006745 -1.333991 -0.844501 8 6 0 -0.811442 1.151652 -0.567941 9 1 0 -0.490292 2.177758 -0.501719 10 6 0 -2.140337 0.701470 -0.698681 11 1 0 -2.999691 1.326669 -0.874436 12 6 0 -1.194545 -1.500297 -3.255970 13 6 0 -0.157542 -0.727965 -2.519779 14 6 0 -0.153846 0.668187 -2.535407 15 6 0 -1.186776 1.429313 -3.288817 16 6 0 -2.264434 0.626552 -3.955537 17 6 0 -2.267969 -0.706979 -3.940588 18 1 0 0.768630 -1.277474 -2.328812 19 1 0 0.775252 1.216911 -2.356780 20 1 0 -3.033366 1.220175 -4.455872 21 1 0 -3.040065 -1.307585 -4.427536 22 8 0 -1.167027 2.640203 -3.379411 23 8 0 -1.181248 -2.713004 -3.319372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.111433 0.000000 3 H 1.098716 1.762920 0.000000 4 C 1.521826 2.173569 2.229869 0.000000 5 H 2.290490 2.739936 2.695132 1.077224 0.000000 6 C 2.360477 2.859651 3.315211 1.409154 2.222812 7 H 3.396848 3.801505 4.325105 2.216530 2.675893 8 C 1.521832 2.173564 2.229880 2.315526 3.357704 9 H 2.290492 2.739894 2.695163 3.357708 4.367809 10 C 2.360475 2.859641 3.315213 2.291985 3.332325 11 H 3.396846 3.801491 4.325110 3.327796 4.333867 12 C 3.780146 4.765052 4.040514 2.760747 2.968834 13 C 2.629053 3.708754 2.670084 2.130179 2.555104 14 C 2.629022 3.708701 2.670070 2.787583 3.553447 15 C 3.780139 4.765009 4.040522 3.795502 4.648746 16 C 4.603305 5.569812 5.016809 4.117229 4.827915 17 C 4.603309 5.569831 5.016807 3.723374 4.181358 18 H 2.765665 3.762223 2.446090 2.392107 2.442641 19 H 2.765653 3.762174 2.446094 3.390933 4.106366 20 H 5.529464 6.437650 5.994907 5.090388 5.836289 21 H 5.529470 6.437681 5.994903 4.478674 4.797994 22 O 4.447449 5.326152 4.662682 4.758526 5.686574 23 O 4.447454 5.326213 4.662671 3.201101 2.992265 6 7 8 9 10 6 C 0.000000 7 H 1.077150 0.000000 8 C 2.291990 3.327801 0.000000 9 H 3.332327 4.333868 1.077226 0.000000 10 C 1.411123 2.216986 1.409155 2.222806 0.000000 11 H 2.216984 2.660838 2.216530 2.675883 1.077151 12 C 2.854481 3.021077 3.795405 4.648650 3.504572 13 C 2.705762 3.360325 2.787512 3.553381 3.048141 14 C 3.048171 3.873875 2.130046 2.554973 2.705701 15 C 3.504640 4.113735 2.760642 2.968699 2.854442 16 C 3.537012 3.751440 3.723268 4.181229 3.260081 17 C 3.260140 3.244178 4.117127 4.827801 3.536946 18 H 3.393485 4.057071 3.390862 4.106309 3.877580 19 H 3.877625 4.805995 2.392029 2.442556 3.393469 20 H 4.330212 4.423400 4.478577 4.797865 3.896542 21 H 3.896594 3.583288 5.090293 5.836180 4.330147 22 O 4.409900 5.060093 3.201029 2.992145 3.448526 23 O 3.448525 3.370327 4.758434 5.686487 4.409819 11 12 13 14 15 11 H 0.000000 12 C 4.113634 0.000000 13 C 3.873821 1.487901 0.000000 14 C 3.360246 2.510893 1.396245 0.000000 15 C 3.020998 2.929804 2.510895 1.487912 0.000000 16 C 3.244064 2.481440 2.887060 2.544225 1.500095 17 C 3.751325 1.500097 2.544217 2.887062 2.481436 18 H 4.805935 2.182505 1.093719 2.163155 3.474466 19 H 4.057041 3.474458 2.163150 1.093723 2.182513 20 H 3.583177 3.495996 3.976690 3.504926 2.194458 21 H 4.423285 2.194459 3.504916 3.976693 3.495993 22 O 3.370300 4.142430 3.619749 2.372282 1.214435 23 O 5.059980 1.214436 2.372277 3.619752 4.142433 16 17 18 19 20 16 C 0.000000 17 C 1.333620 0.000000 18 H 3.933323 3.484856 0.000000 19 H 3.484859 3.933319 2.494550 0.000000 20 H 1.092693 2.136650 5.021733 4.348766 0.000000 21 H 2.136650 1.092693 4.348760 5.021729 2.527928 22 O 2.364532 3.568000 4.494298 2.616100 2.580400 23 O 3.568001 2.364531 2.616100 4.494297 4.493536 21 22 23 21 H 0.000000 22 O 4.493536 0.000000 23 O 2.580394 5.353562 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 2.425634 0.000338 -0.526703 2 1 0 3.482292 0.000535 -0.182091 3 1 0 2.468814 0.000335 -1.624571 4 6 0 1.665224 -1.157553 0.103391 5 1 0 1.828049 -2.183665 -0.181206 6 6 0 1.167852 -0.705439 1.341910 7 1 0 0.767966 -1.330365 2.122814 8 6 0 1.664814 1.157973 0.103383 9 1 0 1.827339 2.184144 -0.181176 10 6 0 1.167613 0.705684 1.341908 11 1 0 0.767515 1.330473 2.122814 12 6 0 -1.050595 -1.465033 -0.285839 13 6 0 -0.048973 -0.698116 -1.074788 14 6 0 -0.049134 0.698129 -1.074760 15 6 0 -1.050982 1.464771 -0.285809 16 6 0 -1.997372 0.666548 0.561228 17 6 0 -1.997199 -0.667072 0.561211 18 1 0 0.384953 -1.247207 -1.915282 19 1 0 0.384625 1.247343 -1.915263 20 1 0 -2.684738 1.263605 1.165404 21 1 0 -2.684410 -1.264323 1.165373 22 8 0 -1.120589 2.676640 -0.322962 23 8 0 -1.119873 -2.676922 -0.322989 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0623043 1.0473484 0.6826967 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 4.583784564326 0.000639309131 -0.995325306236 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H2 Shell 2 S 6 bf 5 - 5 6.580577350663 0.001011410492 -0.344101298852 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H3 Shell 3 S 6 bf 6 - 6 4.665382798781 0.000633493097 -3.069993777082 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C4 Shell 4 SP 6 bf 7 - 10 3.146818182991 -2.187458536348 0.195381381486 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 11 - 11 3.454511480134 -4.126528411928 -0.342430088778 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C6 Shell 6 SP 6 bf 12 - 15 2.206921092037 -1.333085607255 2.535841850227 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 16 - 16 1.451244638629 -2.514024755060 4.011536184886 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C8 Shell 8 SP 6 bf 17 - 20 3.146042233309 2.188251222170 0.195365555710 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H9 Shell 9 S 6 bf 21 - 21 3.453169701429 4.127434587848 -0.342372300018 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 22 - 25 2.206469167505 1.333549959718 2.535839427016 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H11 Shell 11 S 6 bf 26 - 26 1.450393286645 2.514229648945 4.011537350568 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C12 Shell 12 SP 6 bf 27 - 30 -1.985337677271 -2.768510217533 -0.540157722183 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C13 Shell 13 SP 6 bf 31 - 34 -0.092546314994 -1.319248599318 -2.031055746445 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C14 Shell 14 SP 6 bf 35 - 38 -0.092850668383 1.319271813861 -2.031001343935 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C15 Shell 15 SP 6 bf 39 - 42 -1.986067889751 2.768016196078 -0.540099956446 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C16 Shell 16 SP 6 bf 43 - 46 -3.774486140105 1.259592460286 1.060567026859 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C17 Shell 17 SP 6 bf 47 - 50 -3.774159020237 -1.260584305137 1.060535232902 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 51 - 51 0.727454835247 -2.356879830043 -3.619357838763 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 52 - 52 0.726836228220 2.357136694023 -3.619322400206 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H20 Shell 20 S 6 bf 53 - 53 -5.073419574073 2.387866871877 2.202294754407 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H21 Shell 21 S 6 bf 54 - 54 -5.072799918193 -2.389224081458 2.202235060269 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom O22 Shell 22 SP 6 bf 55 - 58 -2.117605921465 5.058116936426 -0.610310209145 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O23 Shell 23 SP 6 bf 59 - 62 -2.116253579041 -5.058649161640 -0.610360795875 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 437.9085839328 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 2_ 2nd Try out\Endo_PM6_TS for MO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RPM6) = 0.476604405845E-01 A.U. after 2 cycles NFock= 1 Conv=0.88D-09 -V/T= 1.0011 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 62 NOA= 33 NOB= 33 NVA= 29 NVB= 29 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=2.78D-01 Max=3.75D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=5.02D-02 Max=5.50D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=1.14D-02 Max=1.33D-01 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=2.44D-03 Max=3.04D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=4.37D-04 Max=5.39D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=9.27D-05 Max=1.12D-03 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=1.85D-05 Max=1.88D-04 NDo= 72 LinEq1: Iter= 7 NonCon= 71 RMS=2.56D-06 Max=3.73D-05 NDo= 72 LinEq1: Iter= 8 NonCon= 48 RMS=3.49D-07 Max=3.05D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 11 RMS=4.25D-08 Max=2.72D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=4.90D-09 Max=5.45D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 104.23 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17524 -1.17480 -1.14878 -1.07138 -0.98078 Alpha occ. eigenvalues -- -0.93129 -0.92662 -0.88384 -0.80696 -0.77880 Alpha occ. eigenvalues -- -0.74099 -0.70236 -0.66248 -0.63000 -0.62250 Alpha occ. eigenvalues -- -0.61343 -0.59555 -0.56821 -0.54476 -0.53735 Alpha occ. eigenvalues -- -0.52664 -0.50838 -0.50697 -0.50411 -0.50168 Alpha occ. eigenvalues -- -0.49380 -0.48154 -0.44397 -0.41722 -0.39238 Alpha occ. eigenvalues -- -0.37599 -0.36443 -0.35154 Alpha virt. eigenvalues -- -0.05456 -0.01376 -0.00795 0.02806 0.04412 Alpha virt. eigenvalues -- 0.07514 0.09375 0.11002 0.11275 0.12006 Alpha virt. eigenvalues -- 0.12825 0.13813 0.14278 0.15020 0.16344 Alpha virt. eigenvalues -- 0.16504 0.17222 0.18028 0.18119 0.19352 Alpha virt. eigenvalues -- 0.19498 0.19952 0.20030 0.20277 0.20511 Alpha virt. eigenvalues -- 0.20639 0.20913 0.21211 0.21236 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17524 -1.17480 -1.14878 -1.07138 -0.98078 1 1 C 1S 0.00072 0.12369 0.33788 -0.14839 0.04185 2 1PX -0.00024 -0.04192 -0.09531 0.01593 -0.01942 3 1PY 0.00707 -0.00005 -0.00001 0.00001 0.00001 4 1PZ 0.00018 0.03162 0.08810 -0.04866 -0.06626 5 2 H 1S 0.00024 0.04231 0.12224 -0.06541 0.00054 6 3 H 1S 0.00025 0.04377 0.11469 -0.04093 0.06119 7 4 C 1S -0.02089 0.13885 0.33460 -0.12700 -0.02782 8 1PX 0.01229 -0.01882 -0.00617 -0.03156 -0.01314 9 1PY 0.00590 0.04741 0.13535 -0.04946 -0.02014 10 1PZ 0.00209 0.01249 0.04247 -0.03588 -0.10749 11 5 H 1S -0.01409 0.04500 0.09279 -0.03464 0.01196 12 6 C 1S -0.01101 0.13058 0.32496 -0.13439 -0.21047 13 1PX 0.00351 0.00766 0.04357 -0.04085 -0.01331 14 1PY 0.00912 0.02891 0.08481 -0.03501 -0.05891 15 1PZ 0.00628 -0.05184 -0.11775 0.03410 -0.01214 16 7 H 1S -0.00744 0.03758 0.08362 -0.03260 -0.08354 17 8 C 1S 0.02251 0.13860 0.33461 -0.12699 -0.02776 18 1PX -0.01251 -0.01866 -0.00612 -0.03159 -0.01316 19 1PY 0.00535 -0.04748 -0.13535 0.04945 0.02014 20 1PZ -0.00194 0.01252 0.04247 -0.03588 -0.10749 21 9 H 1S 0.01461 0.04484 0.09279 -0.03463 0.01198 22 10 C 1S 0.01252 0.13044 0.32496 -0.13438 -0.21044 23 1PX -0.00343 0.00770 0.04360 -0.04086 -0.01333 24 1PY 0.00878 -0.02901 -0.08480 0.03500 0.05893 25 1PZ -0.00688 -0.05176 -0.11775 0.03410 -0.01216 26 11 H 1S 0.00788 0.03749 0.08363 -0.03260 -0.08352 27 12 C 1S -0.33053 0.35135 -0.05846 0.20322 0.04114 28 1PX 0.01157 0.00168 0.04258 -0.02395 0.14280 29 1PY 0.22721 -0.16178 0.16019 0.23564 0.02855 30 1PZ 0.00660 -0.00677 -0.00257 0.02400 -0.13181 31 13 C 1S -0.07286 0.16679 0.16327 0.24717 0.42382 32 1PX 0.03228 -0.03361 0.04688 -0.09350 0.00416 33 1PY 0.06992 -0.01410 0.06742 0.07297 0.10417 34 1PZ -0.02358 0.04815 0.03038 0.04118 -0.04089 35 14 C 1S 0.07480 0.16593 0.16329 0.24717 0.42384 36 1PX -0.03269 -0.03323 0.04690 -0.09349 0.00419 37 1PY 0.07007 0.01328 -0.06740 -0.07300 -0.10415 38 1PZ 0.02414 0.04787 0.03038 0.04117 -0.04090 39 15 C 1S 0.33463 0.34746 -0.05844 0.20322 0.04114 40 1PX -0.01162 0.00178 0.04263 -0.02389 0.14281 41 1PY 0.22910 0.15910 -0.16017 -0.23565 -0.02852 42 1PZ -0.00668 -0.00669 -0.00257 0.02400 -0.13182 43 16 C 1S 0.07303 0.12884 0.03440 0.42226 -0.34583 44 1PX 0.02877 0.04963 0.01269 0.05738 0.03861 45 1PY 0.07208 0.01966 -0.03802 -0.13075 0.10227 46 1PZ -0.02692 -0.04281 -0.00151 -0.05257 -0.03868 47 17 C 1S -0.07152 0.12969 0.03439 0.42226 -0.34583 48 1PX -0.02820 0.04997 0.01268 0.05734 0.03864 49 1PY 0.07183 -0.02049 0.03803 0.13077 -0.10226 50 1PZ 0.02642 -0.04313 -0.00151 -0.05257 -0.03868 51 18 H 1S -0.03581 0.06242 0.06019 0.06130 0.18512 52 19 H 1S 0.03654 0.06200 0.06019 0.06130 0.18513 53 20 H 1S 0.03637 0.04276 0.00105 0.12590 -0.15014 54 21 H 1S -0.03587 0.04319 0.00105 0.12590 -0.15014 55 22 O 1S 0.50217 0.42808 -0.25296 -0.20836 -0.02805 56 1PX 0.01459 0.01602 0.00404 -0.01033 0.04337 57 1PY -0.24524 -0.22367 0.09219 -0.00542 -0.00713 58 1PZ 0.00772 0.00661 -0.00418 0.00427 -0.04161 59 23 O 1S -0.49711 0.43393 -0.25298 -0.20836 -0.02803 60 1PX -0.01434 0.01613 0.00407 -0.01033 0.04336 61 1PY -0.24260 0.22653 -0.09220 0.00541 0.00715 62 1PZ -0.00764 0.00670 -0.00418 0.00427 -0.04161 6 7 8 9 10 O O O O O Eigenvalues -- -0.93129 -0.92662 -0.88384 -0.80696 -0.77880 1 1 C 1S 0.00010 0.51931 -0.00001 -0.00002 0.10506 2 1PX 0.00004 0.04077 0.00002 -0.00001 0.07363 3 1PY -0.18433 0.00004 -0.12043 -0.01973 0.00001 4 1PZ -0.00001 -0.04716 0.00000 0.00000 0.03598 5 2 H 1S 0.00005 0.24444 -0.00001 -0.00001 0.09319 6 3 H 1S 0.00005 0.25897 0.00000 -0.00001 0.01742 7 4 C 1S 0.39539 0.10455 0.24360 0.07237 0.01480 8 1PX -0.03906 0.15134 0.01182 0.02135 0.04917 9 1PY -0.05800 0.04879 -0.03556 -0.00167 0.00543 10 1PZ 0.05492 -0.18060 0.06046 0.08897 0.01400 11 5 H 1S 0.20328 0.06011 0.12309 0.01830 0.00443 12 6 C 1S 0.24414 -0.35811 0.16314 0.12564 -0.03129 13 1PX 0.02534 0.05940 0.03299 0.01377 0.01754 14 1PY -0.16264 -0.09650 -0.10785 -0.08151 -0.01673 15 1PZ -0.09321 -0.06648 -0.05080 -0.00582 -0.01623 16 7 H 1S 0.12159 -0.17196 0.08061 0.08142 -0.01905 17 8 C 1S -0.39535 0.10468 -0.24359 -0.07234 0.01478 18 1PX 0.03914 0.15134 -0.01182 -0.02137 0.04917 19 1PY -0.05801 -0.04871 -0.03555 -0.00165 -0.00542 20 1PZ -0.05500 -0.18058 -0.06046 -0.08898 0.01401 21 9 H 1S -0.20326 0.06018 -0.12308 -0.01828 0.00443 22 10 C 1S -0.24429 -0.35802 -0.16314 -0.12564 -0.03129 23 1PX -0.02526 0.05937 -0.03296 -0.01375 0.01753 24 1PY -0.16261 0.09658 -0.10786 -0.08150 0.01674 25 1PZ 0.09319 -0.06651 0.05080 0.00581 -0.01623 26 11 H 1S -0.12167 -0.17191 -0.08061 -0.08142 -0.01905 27 12 C 1S 0.16935 -0.04480 -0.30724 -0.01703 0.29820 28 1PX 0.06761 -0.06160 0.03870 -0.24402 -0.00851 29 1PY 0.12792 -0.02928 -0.18486 -0.00069 0.09959 30 1PZ -0.01722 0.03666 -0.02804 0.22336 0.02057 31 13 C 1S 0.19229 -0.10285 -0.14405 -0.29052 -0.18213 32 1PX -0.00792 0.05521 0.08861 0.02082 -0.17888 33 1PY -0.13018 -0.01989 0.09442 0.20249 -0.15901 34 1PZ 0.04404 -0.02701 -0.03600 0.02374 0.17859 35 14 C 1S -0.19226 -0.10277 0.14406 0.29052 -0.18211 36 1PX 0.00796 0.05520 -0.08864 -0.02085 -0.17892 37 1PY -0.13019 0.01995 0.09439 0.20248 0.15898 38 1PZ -0.04407 -0.02700 0.03599 -0.02375 0.17859 39 15 C 1S -0.16935 -0.04473 0.30725 0.01700 0.29821 40 1PX -0.06765 -0.06158 -0.03865 0.24403 -0.00846 41 1PY 0.12790 0.02921 -0.18487 -0.00061 -0.09959 42 1PZ 0.01722 0.03666 0.02803 -0.22336 0.02055 43 16 C 1S -0.07601 0.13579 0.23780 -0.27782 -0.15037 44 1PX -0.03515 -0.04151 0.05727 0.00745 0.19615 45 1PY -0.05246 -0.04788 0.17195 -0.20675 0.17140 46 1PZ 0.02512 0.02390 -0.05348 -0.00818 -0.17356 47 17 C 1S 0.07603 0.13575 -0.23781 0.27784 -0.15034 48 1PX 0.03516 -0.04153 -0.05731 -0.00742 0.19619 49 1PY -0.05244 0.04789 0.17193 -0.20673 -0.17137 50 1PZ -0.02513 0.02391 0.05348 0.00819 -0.17356 51 18 H 1S 0.10442 -0.01175 -0.05228 -0.19331 -0.15894 52 19 H 1S -0.10440 -0.01170 0.05229 0.19332 -0.15892 53 20 H 1S -0.02930 0.06749 0.11871 -0.19248 -0.14039 54 21 H 1S 0.02931 0.06748 -0.11872 0.19249 -0.14036 55 22 O 1S 0.19170 0.03419 -0.27119 -0.00586 -0.24671 56 1PX -0.02877 -0.02102 -0.01763 0.11777 0.00392 57 1PY 0.04065 0.01147 -0.10962 -0.00390 -0.18231 58 1PZ 0.00593 0.01067 0.01283 -0.10981 0.01448 59 23 O 1S -0.19170 0.03427 0.27118 0.00588 -0.24670 60 1PX 0.02876 -0.02103 0.01766 -0.11777 0.00386 61 1PY 0.04065 -0.01149 -0.10961 -0.00394 0.18230 62 1PZ -0.00594 0.01067 -0.01283 0.10981 0.01449 11 12 13 14 15 O O O O O Eigenvalues -- -0.74099 -0.70236 -0.66248 -0.63000 -0.62250 1 1 C 1S -0.30792 0.00000 0.04354 0.03907 0.00179 2 1PX -0.19359 -0.00005 0.16693 0.14401 0.01627 3 1PY -0.00004 0.31329 0.00003 0.00002 0.00000 4 1PZ 0.13952 0.00000 -0.23881 0.06157 -0.09313 5 2 H 1S -0.22376 0.00000 0.08256 0.12020 -0.00411 6 3 H 1S -0.23058 0.00000 0.18528 -0.02735 0.06048 7 4 C 1S 0.32478 -0.22751 0.05733 -0.00144 0.04563 8 1PX -0.07675 -0.15138 0.01542 0.03909 -0.00581 9 1PY -0.18352 0.07933 -0.31911 -0.03882 -0.11329 10 1PZ 0.04197 0.24837 -0.08127 0.04271 -0.03211 11 5 H 1S 0.24699 -0.21312 0.24322 0.02023 0.09539 12 6 C 1S -0.14797 0.31550 0.08693 -0.00273 0.00446 13 1PX 0.07909 -0.06352 -0.12569 0.01939 -0.06592 14 1PY -0.20694 -0.20053 -0.19125 -0.03256 -0.11268 15 1PZ -0.24884 0.10427 0.25526 0.00900 0.06548 16 7 H 1S -0.12301 0.28284 0.26175 0.00910 0.09372 17 8 C 1S 0.32478 0.22751 0.05732 -0.00144 0.04562 18 1PX -0.07681 0.15136 0.01531 0.03907 -0.00585 19 1PY 0.18349 0.07938 0.31911 0.03884 0.11327 20 1PZ 0.04198 -0.24836 -0.08127 0.04271 -0.03211 21 9 H 1S 0.24698 0.21312 0.24321 0.02024 0.09537 22 10 C 1S -0.14797 -0.31550 0.08693 -0.00274 0.00446 23 1PX 0.07902 0.06359 -0.12575 0.01938 -0.06596 24 1PY 0.20698 -0.20051 0.19121 0.03256 0.11266 25 1PZ -0.24884 -0.10427 0.25527 0.00899 0.06548 26 11 H 1S -0.12301 -0.28285 0.26175 0.00909 0.09372 27 12 C 1S -0.00156 0.04427 0.01995 -0.04129 -0.04768 28 1PX 0.03575 0.05940 0.05883 0.20869 -0.15054 29 1PY -0.00996 0.00582 -0.04293 0.10482 0.12600 30 1PZ 0.01704 -0.03422 -0.02220 -0.18311 0.20838 31 13 C 1S -0.03885 0.01192 -0.01172 -0.01927 0.00652 32 1PX 0.04861 -0.05841 0.03190 -0.19809 0.03385 33 1PY -0.07022 -0.00969 -0.16210 -0.08836 0.30078 34 1PZ 0.06046 0.02774 -0.06827 0.15943 0.07564 35 14 C 1S -0.03888 -0.01193 -0.01172 -0.01927 0.00657 36 1PX 0.04860 0.05843 0.03187 -0.19811 0.03396 37 1PY 0.07022 -0.00965 0.16211 0.08831 -0.30075 38 1PZ 0.06047 -0.02773 -0.06827 0.15944 0.07560 39 15 C 1S -0.00157 -0.04426 0.01994 -0.04129 -0.04772 40 1PX 0.03574 -0.05940 0.05882 0.20872 -0.15051 41 1PY 0.00998 0.00580 0.04295 -0.10477 -0.12607 42 1PZ 0.01707 0.03422 -0.02219 -0.18312 0.20838 43 16 C 1S 0.01376 0.07032 0.01257 0.00246 -0.01903 44 1PX -0.01294 -0.02560 -0.04331 0.04709 0.24034 45 1PY -0.00992 0.05115 0.00001 -0.37761 0.04151 46 1PZ 0.01891 0.01593 0.06119 -0.03870 -0.17225 47 17 C 1S 0.01375 -0.07032 0.01256 0.00245 -0.01907 48 1PX -0.01294 0.02559 -0.04331 0.04699 0.24037 49 1PY 0.00993 0.05115 -0.00002 0.37763 -0.04141 50 1PZ 0.01890 -0.01594 0.06119 -0.03869 -0.17227 51 18 H 1S -0.01232 -0.02821 0.09720 -0.10992 -0.11783 52 19 H 1S -0.01234 0.02822 0.09720 -0.10992 -0.11777 53 20 H 1S 0.01343 0.06467 0.04383 -0.16548 -0.14973 54 21 H 1S 0.01341 -0.06467 0.04382 -0.16549 -0.14978 55 22 O 1S -0.02043 0.02797 -0.08414 0.18088 0.19462 56 1PX 0.02895 -0.03670 0.06255 0.16033 -0.13331 57 1PY -0.00509 0.03466 -0.06861 0.19811 0.21837 58 1PZ 0.01012 0.01719 -0.01353 -0.16258 0.16654 59 23 O 1S -0.02044 -0.02799 -0.08414 0.18088 0.19456 60 1PX 0.02896 0.03669 0.06252 0.16038 -0.13324 61 1PY 0.00511 0.03469 0.06864 -0.19806 -0.21832 62 1PZ 0.01011 -0.01719 -0.01354 -0.16258 0.16654 16 17 18 19 20 O O O O O Eigenvalues -- -0.61343 -0.59555 -0.56821 -0.54476 -0.53735 1 1 C 1S 0.00000 -0.03327 0.02480 0.00000 -0.02443 2 1PX -0.00001 0.25525 0.28876 0.00004 0.24774 3 1PY -0.06523 0.00005 0.00005 -0.06120 0.00004 4 1PZ 0.00000 0.25804 0.17812 0.00003 0.24428 5 2 H 1S -0.00001 0.20297 0.24355 0.00002 0.21285 6 3 H 1S 0.00000 -0.17713 -0.11284 -0.00002 -0.16766 7 4 C 1S 0.05574 0.03207 -0.02185 0.01235 -0.04304 8 1PX 0.06134 0.16273 0.03879 0.06242 0.05112 9 1PY -0.01399 -0.09149 -0.03477 0.03600 0.00639 10 1PZ 0.00663 0.15959 0.11388 0.02879 0.10624 11 5 H 1S 0.03802 0.06095 -0.00978 -0.02152 -0.03878 12 6 C 1S -0.03732 0.02028 -0.01548 0.03424 -0.00728 13 1PX 0.03217 0.18514 0.03878 0.03402 0.08836 14 1PY 0.02420 -0.07785 -0.12478 -0.01803 -0.02192 15 1PZ -0.03589 0.03390 -0.00367 0.01649 -0.01624 16 7 H 1S -0.05388 0.00837 0.03288 0.02114 -0.02383 17 8 C 1S -0.05576 0.03207 -0.02186 -0.01236 -0.04307 18 1PX -0.06135 0.16271 0.03877 -0.06242 0.05115 19 1PY -0.01406 0.09155 0.03479 0.03597 -0.00633 20 1PZ -0.00664 0.15960 0.11388 -0.02876 0.10622 21 9 H 1S -0.03806 0.06096 -0.00978 0.02150 -0.03875 22 10 C 1S 0.03732 0.02029 -0.01549 -0.03424 -0.00727 23 1PX -0.03218 0.18511 0.03873 -0.03398 0.08834 24 1PY 0.02414 0.07793 0.12478 -0.01805 0.02196 25 1PZ 0.03587 0.03391 -0.00368 -0.01650 -0.01618 26 11 H 1S 0.05385 0.00839 0.03287 -0.02115 -0.02379 27 12 C 1S 0.17614 -0.00584 -0.00195 -0.00972 -0.00956 28 1PX -0.00626 -0.23443 0.15379 -0.27626 0.08482 29 1PY -0.09247 0.02525 0.00056 -0.01666 -0.06170 30 1PZ 0.01229 -0.16489 0.06210 -0.28286 0.22363 31 13 C 1S -0.20377 0.03485 0.08534 -0.00062 0.01732 32 1PX -0.09441 -0.14062 -0.13171 -0.02019 0.13413 33 1PY 0.12224 0.06285 0.20813 0.00093 -0.10131 34 1PZ 0.13638 -0.24456 0.18679 -0.10895 -0.20732 35 14 C 1S 0.20376 0.03486 0.08534 0.00062 0.01733 36 1PX 0.09437 -0.14060 -0.13166 0.02021 0.13409 37 1PY 0.12235 -0.06286 -0.20817 0.00099 0.10135 38 1PZ -0.13637 -0.24458 0.18679 0.10886 -0.20737 39 15 C 1S -0.17612 -0.00585 -0.00195 0.00972 -0.00957 40 1PX 0.00633 -0.23444 0.15381 0.27625 0.08473 41 1PY -0.09245 -0.02532 -0.00052 -0.01658 0.06173 42 1PZ -0.01233 -0.16491 0.06212 0.28291 0.22356 43 16 C 1S 0.19184 0.00122 -0.02791 0.00802 0.02492 44 1PX -0.12575 -0.07632 -0.13996 0.04525 0.22135 45 1PY 0.12560 0.04819 0.22267 0.00372 -0.14355 46 1PZ 0.11176 -0.14749 0.24681 0.04994 0.01331 47 17 C 1S -0.19184 0.00121 -0.02792 -0.00801 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0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.818835 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.818836 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.475965 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.475973 Mulliken charges: 1 1 C -0.317777 2 H 0.175512 3 H 0.163026 4 C -0.040318 5 H 0.151091 6 C -0.181670 7 H 0.162577 8 C -0.040347 9 H 0.151092 10 C -0.181651 11 H 0.162575 12 C 0.524123 13 C -0.272928 14 C -0.272867 15 C 0.524116 16 C -0.235158 17 C -0.235145 18 H 0.176680 19 H 0.176677 20 H 0.181165 21 H 0.181164 22 O -0.475965 23 O -0.475973 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.020761 4 C 0.110773 6 C -0.019093 8 C 0.110745 10 C -0.019077 12 C 0.524123 13 C -0.096248 14 C -0.096190 15 C 0.524116 16 C -0.053992 17 C -0.053981 22 O -0.475965 23 O -0.475973 APT charges: 1 1 C -0.418535 2 H 0.202035 3 H 0.169690 4 C -0.075428 5 H 0.147565 6 C -0.235999 7 H 0.188328 8 C -0.075565 9 H 0.147583 10 C -0.235934 11 H 0.188328 12 C 1.171140 13 C -0.354132 14 C -0.353929 15 C 1.171091 16 C -0.402512 17 C -0.402487 18 H 0.153966 19 H 0.153954 20 H 0.195561 21 H 0.195559 22 O -0.765150 23 O -0.765166 Sum of APT charges = -0.00004 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.046811 4 C 0.072136 6 C -0.047671 8 C 0.072018 10 C -0.047606 12 C 1.171140 13 C -0.200166 14 C -0.199975 15 C 1.171091 16 C -0.206952 17 C -0.206927 22 O -0.765150 23 O -0.765166 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.7249 Y= 0.0005 Z= 0.4039 Tot= 2.7547 N-N= 4.379085839328D+02 E-N=-7.903171791088D+02 KE=-4.147512972765D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.175238 -0.973856 2 O -1.174800 -1.023880 3 O -1.148781 -1.112619 4 O -1.071378 -1.041004 5 O -0.980784 -0.995831 6 O -0.931289 -0.927493 7 O -0.926625 -0.949247 8 O -0.883839 -0.849415 9 O -0.806963 -0.796222 10 O -0.778800 -0.734607 11 O -0.740990 -0.757044 12 O -0.702359 -0.721923 13 O -0.662476 -0.663426 14 O -0.629996 -0.554002 15 O -0.622498 -0.553219 16 O -0.613427 -0.581663 17 O -0.595553 -0.555747 18 O -0.568213 -0.551686 19 O -0.544756 -0.418117 20 O -0.537350 -0.493071 21 O -0.526638 -0.452188 22 O -0.508381 -0.485822 23 O -0.506969 -0.434992 24 O -0.504109 -0.486318 25 O -0.501684 -0.469749 26 O -0.493801 -0.481436 27 O -0.481542 -0.469984 28 O -0.443967 -0.448822 29 O -0.417218 -0.400484 30 O -0.392382 -0.265129 31 O -0.375994 -0.306780 32 O -0.364428 -0.396248 33 O -0.351542 -0.385544 34 V -0.054563 -0.289070 35 V -0.013760 -0.307484 36 V -0.007950 -0.302543 37 V 0.028065 -0.228455 38 V 0.044120 -0.264611 39 V 0.075139 -0.240080 40 V 0.093747 -0.247766 41 V 0.110024 -0.239532 42 V 0.112751 -0.226244 43 V 0.120065 -0.207520 44 V 0.128246 -0.225314 45 V 0.138129 -0.180828 46 V 0.142778 -0.131977 47 V 0.150203 -0.193182 48 V 0.163441 -0.069995 49 V 0.165042 -0.242347 50 V 0.172218 -0.196716 51 V 0.180284 -0.262856 52 V 0.181187 -0.270271 53 V 0.193521 -0.268376 54 V 0.194984 -0.131356 55 V 0.199520 -0.261425 56 V 0.200304 -0.270702 57 V 0.202766 -0.264735 58 V 0.205106 -0.262938 59 V 0.206387 -0.271062 60 V 0.209125 -0.259306 61 V 0.212113 -0.228265 62 V 0.212360 -0.260884 Total kinetic energy from orbitals=-4.147512972765D+01 Exact polarizability: 92.671 -0.006 143.354 0.448 0.002 76.663 Approx polarizability: 60.144 -0.009 128.457 -0.776 0.001 67.835 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 --- -814.6725 -2.1738 -1.4144 -0.3892 -0.0223 0.9859 Low frequencies --- 2.2421 62.1590 78.2744 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 55.5446349 30.7991417 65.5645737 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 -- -814.6725 62.1589 78.2743 Red. masses -- 8.9683 6.2696 4.7580 Frc consts -- 3.5069 0.0143 0.0172 IR Inten -- 63.1107 12.7494 0.0259 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.02 0.01 0.00 0.07 0.00 -0.10 0.00 2 1 0.04 0.00 -0.11 0.00 0.00 0.09 0.00 -0.19 0.00 3 1 -0.15 0.00 0.02 0.04 0.00 0.07 0.00 -0.22 0.00 4 6 0.30 -0.05 0.28 -0.01 0.00 0.05 -0.13 0.04 0.12 5 1 0.01 0.00 -0.02 0.00 0.00 0.05 -0.19 -0.01 0.27 6 6 0.03 -0.12 -0.08 -0.03 0.00 0.04 -0.08 0.23 0.08 7 1 -0.14 0.03 -0.05 -0.05 0.00 0.03 -0.14 0.37 0.15 8 6 0.30 0.05 0.28 -0.01 0.00 0.05 0.13 0.04 -0.12 9 1 0.01 0.00 -0.02 0.00 0.00 0.05 0.19 -0.01 -0.27 10 6 0.03 0.12 -0.08 -0.03 0.00 0.04 0.08 0.23 -0.08 11 1 -0.14 -0.03 -0.05 -0.05 0.00 0.03 0.14 0.37 -0.15 12 6 -0.02 0.00 0.01 0.00 0.01 -0.04 -0.02 -0.05 -0.06 13 6 -0.31 0.14 -0.24 0.03 0.00 -0.01 0.03 -0.03 0.02 14 6 -0.31 -0.14 -0.24 0.03 0.00 -0.01 -0.03 -0.03 -0.02 15 6 -0.02 0.00 0.01 0.00 -0.01 -0.04 0.02 -0.05 0.06 16 6 -0.01 0.00 0.01 0.22 0.00 0.22 0.01 -0.08 0.02 17 6 -0.01 0.00 0.01 0.22 0.00 0.22 -0.01 -0.08 -0.02 18 1 0.24 -0.07 0.18 0.05 0.00 0.00 0.06 -0.02 0.02 19 1 0.24 0.07 0.18 0.05 0.00 0.00 -0.06 -0.02 -0.02 20 1 0.00 0.00 0.02 0.37 0.00 0.38 0.01 -0.10 0.05 21 1 0.00 0.00 0.02 0.37 0.00 0.38 -0.01 -0.10 -0.05 22 8 0.01 -0.01 0.00 -0.18 -0.03 -0.25 0.06 -0.05 0.17 23 8 0.01 0.01 0.00 -0.18 0.03 -0.25 -0.06 -0.05 -0.17 4 5 6 A A A Frequencies -- 125.0166 134.7075 135.5838 Red. masses -- 5.8075 5.5901 6.1500 Frc consts -- 0.0535 0.0598 0.0666 IR Inten -- 10.8365 0.1956 0.5944 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.13 0.00 0.00 0.22 0.00 0.09 0.00 -0.06 2 1 0.00 0.19 0.00 0.00 0.39 0.00 0.12 0.00 -0.16 3 1 0.00 -0.37 0.00 0.00 0.21 0.00 -0.02 0.00 -0.06 4 6 0.26 -0.13 0.25 0.18 0.10 0.01 0.14 0.00 0.01 5 1 0.16 -0.13 0.25 0.33 0.13 -0.02 0.12 0.00 0.00 6 6 0.11 -0.02 0.12 0.11 0.02 0.00 0.26 0.00 0.06 7 1 0.18 0.05 0.21 0.21 -0.04 0.00 0.33 0.00 0.09 8 6 -0.26 -0.13 -0.25 -0.18 0.10 -0.01 0.15 0.00 0.02 9 1 -0.16 -0.13 -0.25 -0.32 0.13 0.02 0.12 0.00 0.00 10 6 -0.11 -0.02 -0.12 -0.11 0.02 0.00 0.26 0.00 0.06 11 1 -0.18 0.05 -0.21 -0.20 -0.04 0.00 0.34 0.00 0.09 12 6 0.02 0.05 -0.07 -0.07 -0.06 0.02 -0.09 0.01 0.01 13 6 -0.09 0.08 -0.09 0.01 -0.13 0.05 0.04 0.00 0.16 14 6 0.09 0.08 0.09 -0.01 -0.13 -0.04 0.04 0.00 0.16 15 6 -0.02 0.05 0.07 0.07 -0.06 -0.02 -0.09 -0.01 0.01 16 6 0.00 0.02 0.03 0.01 0.01 -0.03 -0.18 0.00 -0.08 17 6 0.00 0.02 -0.03 -0.02 0.01 0.03 -0.18 0.00 -0.08 18 1 0.05 0.09 0.00 0.04 -0.19 0.10 0.06 0.00 0.17 19 1 -0.05 0.09 0.00 -0.04 -0.19 -0.10 0.07 0.00 0.17 20 1 -0.01 -0.01 0.06 0.02 0.05 -0.05 -0.25 0.00 -0.17 21 1 0.01 -0.01 -0.06 -0.03 0.05 0.05 -0.25 0.00 -0.17 22 8 -0.05 0.05 0.04 0.26 -0.04 0.07 -0.19 -0.02 -0.10 23 8 0.05 0.05 -0.04 -0.26 -0.04 -0.07 -0.18 0.02 -0.10 7 8 9 A A A Frequencies -- 256.2574 262.6213 388.7814 Red. masses -- 3.6216 3.7925 7.2844 Frc consts -- 0.1401 0.1541 0.6487 IR Inten -- 0.1334 3.4002 25.6756 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 0.00 0.23 0.00 0.07 0.08 0.00 0.11 2 1 0.00 0.05 0.00 0.18 0.00 0.24 0.00 0.00 0.38 3 1 0.00 0.05 0.00 0.39 0.00 0.07 0.33 0.00 0.13 4 6 0.01 0.03 -0.01 0.13 0.00 -0.06 -0.03 0.01 -0.01 5 1 0.01 0.04 -0.01 0.19 0.01 -0.05 -0.07 0.01 -0.04 6 6 0.00 0.03 -0.01 -0.15 0.00 -0.18 0.09 0.00 0.05 7 1 -0.01 0.02 -0.02 -0.36 0.00 -0.28 0.18 0.00 0.10 8 6 -0.01 0.03 0.01 0.13 0.00 -0.06 -0.03 -0.01 -0.01 9 1 -0.01 0.04 0.01 0.19 -0.01 -0.05 -0.07 -0.01 -0.04 10 6 0.00 0.03 0.01 -0.15 0.00 -0.18 0.09 0.00 0.05 11 1 0.01 0.02 0.02 -0.36 0.00 -0.28 0.18 0.00 0.10 12 6 -0.10 -0.02 -0.10 -0.01 0.02 0.05 0.03 -0.01 -0.14 13 6 -0.03 -0.02 -0.03 0.05 0.00 0.07 0.04 -0.02 -0.19 14 6 0.03 -0.02 0.03 0.05 0.00 0.07 0.04 0.02 -0.19 15 6 0.10 -0.02 0.10 -0.01 -0.02 0.05 0.03 0.01 -0.14 16 6 0.19 0.00 0.21 -0.04 0.00 0.03 0.12 -0.01 -0.11 17 6 -0.19 0.00 -0.21 -0.04 0.00 0.03 0.12 0.01 -0.11 18 1 -0.02 -0.02 -0.02 0.03 -0.01 0.07 0.07 0.00 -0.18 19 1 0.02 -0.02 0.02 0.03 0.01 0.07 0.07 0.00 -0.18 20 1 0.41 0.00 0.46 -0.06 0.01 0.00 0.19 0.00 -0.04 21 1 -0.41 0.00 -0.46 -0.06 -0.01 0.00 0.19 0.00 -0.04 22 8 -0.03 -0.03 -0.08 -0.08 -0.03 0.05 -0.26 0.00 0.25 23 8 0.03 -0.03 0.08 -0.08 0.03 0.04 -0.26 0.00 0.25 10 11 12 A A A Frequencies -- 420.5262 429.0736 438.7453 Red. masses -- 4.7032 4.4025 3.3469 Frc consts -- 0.4900 0.4775 0.3796 IR Inten -- 5.3074 5.2004 5.7679 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.00 -0.13 0.00 -0.04 0.00 0.14 0.00 0.15 2 1 0.01 0.00 -0.52 0.00 -0.09 0.00 0.01 0.00 0.58 3 1 -0.45 0.00 -0.16 0.00 -0.02 0.00 0.52 0.00 0.17 4 6 0.06 -0.01 0.05 -0.03 -0.04 -0.01 -0.04 0.00 -0.06 5 1 0.15 -0.01 0.11 0.06 -0.05 0.06 -0.12 0.01 -0.14 6 6 -0.08 0.00 -0.02 0.10 -0.05 0.06 0.07 0.00 -0.01 7 1 -0.17 0.00 -0.06 0.28 -0.05 0.14 0.12 0.00 0.02 8 6 0.06 0.01 0.05 0.03 -0.04 0.01 -0.04 0.00 -0.06 9 1 0.15 0.01 0.11 -0.06 -0.05 -0.06 -0.12 -0.01 -0.14 10 6 -0.08 0.00 -0.02 -0.10 -0.05 -0.06 0.07 0.00 -0.01 11 1 -0.17 0.00 -0.06 -0.28 -0.05 -0.14 0.12 0.00 0.02 12 6 0.06 -0.19 0.01 0.02 0.04 0.11 -0.07 -0.13 0.00 13 6 0.01 -0.02 0.12 0.18 -0.04 0.21 -0.13 0.00 0.03 14 6 0.01 0.02 0.12 -0.18 -0.04 -0.21 -0.13 0.00 0.03 15 6 0.06 0.19 0.01 -0.02 0.04 -0.11 -0.07 0.13 0.00 16 6 0.12 0.01 -0.10 0.09 0.06 0.05 0.01 0.01 0.00 17 6 0.12 -0.01 -0.10 -0.09 0.06 -0.05 0.01 -0.01 0.00 18 1 0.05 0.08 0.07 0.20 -0.16 0.28 -0.12 0.07 -0.02 19 1 0.05 -0.08 0.07 -0.20 -0.16 -0.28 -0.12 -0.07 -0.02 20 1 0.03 -0.09 -0.10 0.23 0.11 0.16 0.03 -0.06 0.09 21 1 0.03 0.09 -0.10 -0.23 0.11 -0.16 0.03 0.06 0.09 22 8 -0.08 0.19 0.03 -0.08 0.05 0.10 0.05 0.15 -0.04 23 8 -0.08 -0.19 0.03 0.08 0.05 -0.10 0.05 -0.15 -0.04 13 14 15 A A A Frequencies -- 471.0168 503.4010 560.7061 Red. masses -- 5.0031 2.2902 2.6664 Frc consts -- 0.6540 0.3419 0.4939 IR Inten -- 0.8722 0.6247 0.6412 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.00 0.00 -0.01 0.00 -0.02 0.00 0.04 2 1 0.00 -0.10 0.00 0.00 -0.20 0.00 -0.06 0.00 0.17 3 1 0.00 0.01 0.00 0.00 0.08 0.00 0.10 0.00 0.05 4 6 -0.04 -0.02 -0.01 -0.10 0.02 -0.05 -0.04 -0.01 -0.02 5 1 0.00 -0.03 0.04 -0.19 0.02 -0.09 -0.09 -0.01 -0.07 6 6 0.06 -0.01 0.04 0.17 0.02 0.07 0.01 -0.01 -0.01 7 1 0.19 0.00 0.10 0.53 -0.01 0.23 0.05 0.01 0.02 8 6 0.04 -0.02 0.01 0.10 0.02 0.05 -0.04 0.01 -0.02 9 1 0.00 -0.03 -0.04 0.19 0.02 0.09 -0.09 0.01 -0.07 10 6 -0.06 -0.01 -0.04 -0.17 0.02 -0.07 0.01 0.01 -0.01 11 1 -0.19 0.00 -0.10 -0.53 -0.01 -0.23 0.05 -0.01 0.02 12 6 0.18 0.01 -0.13 -0.04 -0.01 -0.01 0.17 -0.01 0.18 13 6 0.21 -0.01 -0.06 -0.07 0.03 -0.04 -0.03 0.01 -0.05 14 6 -0.21 -0.01 0.06 0.07 0.03 0.04 -0.03 -0.01 -0.05 15 6 -0.18 0.01 0.13 0.04 -0.01 0.01 0.17 0.01 0.18 16 6 -0.13 0.01 0.14 0.01 -0.03 -0.03 0.02 0.00 -0.01 17 6 0.13 0.01 -0.14 -0.01 -0.03 0.03 0.02 0.00 -0.01 18 1 0.30 0.17 -0.12 -0.16 0.05 -0.10 -0.18 0.00 -0.12 19 1 -0.30 0.17 0.12 0.16 0.05 0.10 -0.18 0.00 -0.12 20 1 -0.20 -0.20 0.25 -0.01 0.00 -0.07 -0.37 -0.01 -0.45 21 1 0.20 -0.20 -0.25 0.01 0.00 0.07 -0.37 0.01 -0.45 22 8 0.13 0.03 -0.11 0.00 -0.01 -0.01 -0.05 -0.01 -0.05 23 8 -0.13 0.03 0.11 0.00 -0.01 0.01 -0.05 0.01 -0.05 16 17 18 A A A Frequencies -- 600.7274 713.4767 727.7996 Red. masses -- 6.5905 4.0608 4.0481 Frc consts -- 1.4013 1.2179 1.2634 IR Inten -- 0.0437 0.8652 0.9346 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.25 0.00 -0.13 0.00 -0.04 0.00 2 1 0.00 0.05 0.00 0.32 0.00 -0.44 0.00 -0.03 0.00 3 1 0.00 -0.06 0.00 -0.01 0.00 -0.16 0.00 -0.01 0.00 4 6 0.02 0.00 0.02 0.02 0.25 0.01 0.02 -0.02 -0.03 5 1 -0.04 0.00 -0.04 0.00 0.21 0.10 -0.10 -0.03 -0.05 6 6 -0.02 -0.03 0.01 -0.06 0.04 0.15 0.02 0.05 -0.05 7 1 -0.06 -0.03 -0.01 -0.06 -0.15 -0.01 0.03 0.04 -0.05 8 6 -0.02 0.00 -0.02 0.02 -0.25 0.01 -0.02 -0.02 0.03 9 1 0.04 0.00 0.04 0.00 -0.21 0.10 0.10 -0.03 0.05 10 6 0.02 -0.03 -0.01 -0.06 -0.04 0.15 -0.02 0.05 0.05 11 1 0.06 -0.03 0.01 -0.06 0.15 -0.01 -0.03 0.04 0.05 12 6 0.06 0.02 0.09 0.00 -0.01 0.01 0.21 -0.06 0.22 13 6 -0.01 0.28 0.16 -0.05 -0.02 -0.08 -0.09 0.02 -0.07 14 6 0.01 0.28 -0.16 -0.05 0.02 -0.08 0.09 0.02 0.07 15 6 -0.06 0.02 -0.09 0.00 0.01 0.01 -0.21 -0.06 -0.22 16 6 0.12 -0.29 -0.04 -0.01 0.00 0.02 0.00 0.07 0.09 17 6 -0.12 -0.29 0.04 -0.01 0.00 0.02 0.00 0.07 -0.09 18 1 0.03 0.25 0.18 -0.26 0.01 -0.20 -0.29 0.05 -0.19 19 1 -0.03 0.25 -0.18 -0.26 -0.01 -0.20 0.29 0.05 0.19 20 1 0.20 -0.31 0.09 -0.08 0.00 -0.05 0.27 0.08 0.38 21 1 -0.20 -0.31 -0.09 -0.08 0.00 -0.05 -0.27 0.08 -0.38 22 8 0.14 0.03 -0.08 0.00 0.01 -0.01 0.04 -0.04 0.06 23 8 -0.14 0.03 0.08 0.00 -0.01 -0.01 -0.04 -0.04 -0.06 19 20 21 A A A Frequencies -- 746.8847 767.5223 828.3163 Red. masses -- 6.1600 5.9654 1.2633 Frc consts -- 2.0246 2.0705 0.5107 IR Inten -- 0.0178 8.5900 51.4497 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.15 0.00 0.00 -0.10 0.00 -0.03 0.00 0.01 2 1 0.00 0.14 0.00 0.00 -0.03 0.00 -0.04 0.00 0.08 3 1 0.00 -0.11 0.00 0.00 0.02 0.00 0.03 0.00 0.02 4 6 -0.09 0.14 0.14 0.07 -0.08 -0.07 0.03 -0.03 0.00 5 1 -0.13 0.22 -0.19 -0.04 -0.13 0.03 0.45 -0.03 0.27 6 6 -0.10 -0.22 0.22 0.07 0.11 -0.14 -0.04 0.02 -0.01 7 1 -0.12 -0.11 0.27 0.06 0.04 -0.19 0.36 -0.02 0.16 8 6 0.09 0.14 -0.14 -0.07 -0.08 0.07 0.03 0.03 0.00 9 1 0.13 0.22 0.19 0.04 -0.13 -0.03 0.45 0.03 0.27 10 6 0.10 -0.22 -0.22 -0.07 0.11 0.14 -0.04 -0.02 -0.01 11 1 0.12 -0.11 -0.27 -0.06 0.04 0.19 0.36 0.02 0.16 12 6 0.02 -0.10 0.01 -0.07 -0.13 -0.08 -0.01 -0.02 0.01 13 6 -0.05 0.10 0.07 -0.02 0.20 0.17 0.02 -0.02 -0.05 14 6 0.05 0.10 -0.07 0.02 0.20 -0.17 0.02 0.02 -0.05 15 6 -0.02 -0.10 -0.01 0.07 -0.13 0.08 -0.01 0.02 0.01 16 6 -0.06 0.12 0.06 -0.09 0.15 0.05 -0.04 0.00 0.03 17 6 0.06 0.12 -0.06 0.09 0.15 -0.05 -0.04 0.00 0.03 18 1 0.01 0.13 0.08 0.18 0.25 0.22 -0.17 -0.01 -0.15 19 1 -0.01 0.13 -0.08 -0.18 0.25 -0.22 -0.17 0.01 -0.15 20 1 -0.04 0.16 0.05 -0.17 0.20 -0.12 0.00 0.02 0.05 21 1 0.04 0.16 -0.05 0.17 0.20 0.12 0.00 -0.02 0.05 22 8 0.01 -0.12 0.01 0.00 -0.17 -0.02 0.00 0.03 0.00 23 8 -0.01 -0.12 -0.01 0.00 -0.17 0.02 0.00 -0.03 0.00 22 23 24 A A A Frequencies -- 850.5366 869.4761 885.8029 Red. masses -- 1.2767 2.1597 1.1423 Frc consts -- 0.5442 0.9619 0.5281 IR Inten -- 18.9010 91.5661 11.5045 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.10 0.00 0.00 0.04 0.00 0.02 0.00 2 1 -0.11 0.00 0.26 0.04 0.00 -0.13 0.00 -0.24 0.00 3 1 0.34 0.00 -0.06 -0.15 0.00 0.02 0.00 0.15 0.00 4 6 -0.01 0.06 0.00 -0.01 -0.03 -0.01 -0.04 -0.01 -0.01 5 1 0.03 0.04 0.05 0.03 -0.04 0.03 0.54 -0.02 0.33 6 6 -0.04 0.00 -0.01 0.05 0.01 0.01 -0.03 -0.01 0.00 7 1 0.24 -0.06 0.09 -0.30 0.06 -0.12 0.11 0.01 0.09 8 6 -0.01 -0.06 0.00 -0.01 0.03 -0.01 0.04 -0.01 0.01 9 1 0.03 -0.04 0.05 0.03 0.04 0.04 -0.54 -0.02 -0.33 10 6 -0.04 0.00 -0.01 0.05 -0.01 0.01 0.03 -0.01 0.00 11 1 0.24 0.06 0.09 -0.30 -0.06 -0.12 -0.11 0.01 -0.09 12 6 -0.01 0.00 -0.01 -0.05 -0.04 -0.06 0.00 -0.02 0.01 13 6 -0.01 0.02 0.01 0.07 -0.03 -0.07 0.01 0.03 -0.02 14 6 -0.01 -0.02 0.01 0.07 0.03 -0.07 -0.01 0.03 0.02 15 6 -0.01 0.00 -0.01 -0.05 0.04 -0.06 0.00 -0.02 -0.01 16 6 0.03 0.00 0.02 -0.02 0.01 0.14 0.02 0.01 -0.02 17 6 0.03 0.00 0.02 -0.02 -0.01 0.14 -0.02 0.01 0.02 18 1 0.41 -0.07 0.29 0.13 -0.05 -0.02 -0.05 0.11 -0.10 19 1 0.41 0.07 0.29 0.13 0.05 -0.02 0.05 0.11 0.10 20 1 -0.15 -0.01 -0.17 -0.41 0.05 -0.35 0.05 0.06 -0.03 21 1 -0.15 0.01 -0.17 -0.41 -0.05 -0.35 -0.05 0.06 0.03 22 8 0.00 0.00 0.00 0.01 0.06 0.01 0.00 -0.02 0.00 23 8 0.00 0.00 0.00 0.01 -0.06 0.01 0.00 -0.02 0.00 25 26 27 A A A Frequencies -- 898.2884 902.2442 937.0982 Red. masses -- 1.4700 2.0259 2.1220 Frc consts -- 0.6989 0.9717 1.0979 IR Inten -- 7.4836 10.2528 6.6288 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.00 0.10 0.04 0.00 0.01 0.00 -0.01 0.00 2 1 0.20 0.00 -0.40 0.08 0.00 -0.18 0.00 0.28 0.00 3 1 -0.38 0.00 0.05 -0.13 0.00 0.00 0.00 -0.17 0.00 4 6 0.00 -0.03 0.00 -0.02 0.00 0.01 0.02 0.00 0.01 5 1 -0.17 -0.01 -0.14 -0.33 0.01 -0.18 -0.17 0.00 -0.09 6 6 -0.05 0.00 -0.04 -0.03 -0.01 -0.02 0.02 0.00 0.01 7 1 0.40 0.00 0.19 0.19 0.00 0.09 -0.09 0.02 -0.03 8 6 0.00 0.03 0.00 -0.02 0.00 0.01 -0.02 0.00 -0.01 9 1 -0.17 0.01 -0.14 -0.33 -0.01 -0.18 0.17 0.00 0.09 10 6 -0.05 0.00 -0.04 -0.03 0.01 -0.02 -0.02 0.00 -0.01 11 1 0.40 0.00 0.19 0.19 0.00 0.09 0.09 0.02 0.03 12 6 -0.03 0.02 -0.03 0.06 -0.05 0.06 0.01 -0.04 -0.01 13 6 -0.02 0.00 0.03 0.08 0.00 -0.08 0.13 0.02 -0.08 14 6 -0.02 0.00 0.03 0.08 0.00 -0.08 -0.13 0.02 0.08 15 6 -0.03 -0.02 -0.03 0.06 0.05 0.06 -0.01 -0.04 0.01 16 6 0.05 0.00 0.01 -0.12 0.01 0.02 0.11 0.03 -0.10 17 6 0.05 0.00 0.01 -0.12 -0.01 0.02 -0.11 0.03 0.10 18 1 -0.02 0.03 0.01 0.29 -0.12 0.11 0.09 0.31 -0.27 19 1 -0.02 -0.03 0.01 0.29 0.12 0.11 -0.09 0.31 0.27 20 1 -0.14 -0.02 -0.20 0.18 0.06 0.31 0.23 0.28 -0.17 21 1 -0.14 0.02 -0.20 0.18 -0.06 0.31 -0.23 0.28 0.17 22 8 0.01 -0.02 0.01 -0.02 0.06 -0.01 0.00 -0.04 0.00 23 8 0.01 0.02 0.01 -0.02 -0.06 -0.01 0.00 -0.04 0.00 28 29 30 A A A Frequencies -- 956.1640 978.1004 995.8474 Red. masses -- 1.5073 1.1840 1.5035 Frc consts -- 0.8119 0.6674 0.8785 IR Inten -- 3.4276 0.0020 0.0003 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 2 1 0.00 -0.23 0.00 0.00 -0.37 0.00 0.00 0.29 0.00 3 1 0.00 0.14 0.00 0.00 0.33 0.00 0.00 -0.27 0.00 4 6 -0.02 0.00 -0.01 0.00 0.00 0.01 -0.01 0.00 -0.01 5 1 0.12 0.00 0.07 -0.07 0.00 -0.02 0.06 0.00 0.03 6 6 0.13 -0.01 0.06 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.59 0.04 -0.26 -0.01 -0.01 -0.01 0.03 -0.01 0.00 8 6 0.02 0.00 0.01 0.00 0.00 -0.01 0.01 0.00 0.01 9 1 -0.12 0.00 -0.07 0.07 0.00 0.02 -0.06 0.00 -0.03 10 6 -0.13 -0.01 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.59 0.04 0.26 0.01 -0.01 0.01 -0.03 -0.01 0.00 12 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.04 0.00 -0.03 13 6 0.00 0.00 0.01 -0.03 0.00 -0.05 0.01 0.00 0.03 14 6 0.00 0.00 -0.01 0.03 0.00 0.05 -0.01 0.00 -0.03 15 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.04 0.00 0.03 16 6 -0.01 0.00 0.00 -0.01 0.01 -0.06 -0.10 0.00 -0.08 17 6 0.01 0.00 0.00 0.01 0.01 0.06 0.10 0.00 0.08 18 1 -0.09 0.01 -0.05 0.46 -0.05 0.25 -0.18 0.02 -0.09 19 1 0.09 0.01 0.05 -0.46 -0.05 -0.25 0.18 0.02 0.09 20 1 0.01 -0.01 0.03 0.23 0.06 0.18 0.36 -0.04 0.47 21 1 -0.01 -0.01 -0.03 -0.23 0.06 -0.18 -0.36 -0.04 -0.47 22 8 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 -0.01 23 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.01 31 32 33 A A A Frequencies -- 1002.3996 1032.7430 1041.2383 Red. masses -- 1.5545 1.3382 1.4536 Frc consts -- 0.9203 0.8409 0.9285 IR Inten -- 12.7740 0.4129 26.3735 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 0.10 0.00 0.07 0.00 0.11 0.00 -0.10 2 1 0.14 0.00 -0.28 0.00 -0.24 0.00 0.07 0.00 -0.04 3 1 -0.30 0.00 0.06 0.00 0.66 0.00 0.13 0.00 -0.08 4 6 -0.07 0.01 -0.05 0.04 -0.08 0.02 -0.03 -0.07 0.02 5 1 0.37 0.02 0.18 -0.15 -0.04 -0.17 -0.26 -0.24 0.50 6 6 0.04 0.01 0.00 -0.03 0.01 0.01 0.01 0.03 -0.02 7 1 -0.11 0.01 -0.08 -0.02 0.22 0.19 -0.06 0.25 0.13 8 6 -0.07 -0.01 -0.05 -0.04 -0.08 -0.02 -0.03 0.07 0.02 9 1 0.37 -0.02 0.18 0.15 -0.04 0.17 -0.26 0.24 0.50 10 6 0.04 -0.01 0.00 0.03 0.01 -0.01 0.01 -0.03 -0.02 11 1 -0.11 -0.01 -0.08 0.02 0.22 -0.19 -0.06 -0.25 0.13 12 6 0.00 0.01 0.05 -0.01 0.00 -0.01 0.00 0.00 0.01 13 6 -0.05 0.00 -0.03 0.03 -0.01 0.04 -0.01 0.00 -0.01 14 6 -0.05 0.00 -0.03 -0.03 -0.01 -0.04 -0.01 0.00 -0.01 15 6 0.00 -0.01 0.05 0.01 0.00 0.01 0.00 0.00 0.01 16 6 0.02 -0.01 -0.04 -0.01 0.00 -0.01 0.01 0.00 -0.01 17 6 0.02 0.01 -0.04 0.01 0.00 0.01 0.01 0.00 -0.01 18 1 0.27 -0.19 0.27 -0.25 0.07 -0.17 0.00 -0.02 0.01 19 1 0.27 0.19 0.27 0.25 0.07 0.17 0.00 0.02 0.01 20 1 0.05 -0.07 0.07 0.03 -0.01 0.05 0.00 -0.03 0.02 21 1 0.05 0.07 0.07 -0.03 -0.01 -0.05 0.00 0.03 0.02 22 8 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1060.8106 1096.0935 1113.2568 Red. masses -- 1.5037 1.5225 1.0222 Frc consts -- 0.9970 1.0777 0.7464 IR Inten -- 10.9993 117.5797 0.8445 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.08 0.00 0.02 0.00 0.01 0.00 0.01 0.00 2 1 0.00 0.76 0.00 0.04 0.00 -0.09 0.00 0.25 0.00 3 1 0.00 0.11 0.00 -0.03 0.00 0.01 0.00 0.37 0.00 4 6 -0.07 -0.10 -0.03 -0.03 0.00 -0.01 -0.01 0.01 0.01 5 1 0.09 -0.08 0.01 0.10 0.00 0.07 -0.29 -0.17 0.47 6 6 0.02 0.00 0.01 0.01 0.00 -0.01 0.00 -0.01 0.01 7 1 -0.11 0.27 0.16 -0.02 0.04 0.02 0.05 -0.22 -0.13 8 6 0.07 -0.10 0.03 -0.03 0.00 -0.01 0.01 0.01 -0.01 9 1 -0.09 -0.08 -0.01 0.10 0.00 0.07 0.29 -0.16 -0.47 10 6 -0.02 0.00 -0.01 0.01 0.00 -0.01 0.00 -0.01 -0.01 11 1 0.11 0.27 -0.16 -0.02 -0.04 0.02 -0.05 -0.22 0.13 12 6 0.00 0.00 0.01 0.09 0.00 -0.06 0.00 0.00 0.00 13 6 -0.03 0.01 -0.02 -0.06 0.03 0.04 0.00 0.00 0.00 14 6 0.03 0.01 0.02 -0.06 -0.03 0.04 0.00 0.00 0.00 15 6 0.00 0.00 -0.01 0.09 0.00 -0.06 0.00 0.00 0.00 16 6 0.00 0.00 0.01 -0.05 0.01 0.04 0.00 0.00 0.00 17 6 0.00 0.00 -0.01 -0.05 -0.01 0.04 0.00 0.00 0.00 18 1 0.19 -0.04 0.13 0.20 0.42 -0.10 -0.04 0.01 -0.03 19 1 -0.19 -0.04 -0.13 0.20 -0.42 -0.10 0.04 0.01 0.03 20 1 -0.03 -0.02 -0.01 0.18 0.42 -0.13 0.00 -0.01 0.00 21 1 0.03 -0.02 0.01 0.18 -0.42 -0.13 0.00 -0.01 0.00 22 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1120.0258 1177.9428 1210.6143 Red. masses -- 1.0305 1.0287 2.2113 Frc consts -- 0.7617 0.8410 1.9094 IR Inten -- 0.8614 2.6350 1.6595 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.03 -0.01 0.00 0.00 0.00 -0.01 0.00 2 1 0.01 0.00 -0.01 -0.02 0.00 0.06 0.00 0.07 0.00 3 1 0.07 0.00 -0.03 -0.03 0.00 0.00 0.00 0.04 0.00 4 6 -0.01 0.00 0.01 0.01 0.01 0.00 -0.01 0.00 -0.01 5 1 0.19 0.12 -0.28 -0.05 0.00 0.00 0.03 0.00 0.02 6 6 -0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 7 1 -0.12 0.49 0.34 0.00 0.03 0.01 0.00 0.02 0.01 8 6 -0.01 0.00 0.01 0.01 -0.01 0.00 0.01 0.00 0.01 9 1 0.19 -0.12 -0.28 -0.05 0.00 0.00 -0.03 0.00 -0.02 10 6 -0.01 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 11 1 -0.12 -0.49 0.34 0.00 -0.03 0.01 0.00 0.02 -0.01 12 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.16 0.00 -0.15 13 6 0.00 0.00 0.00 -0.01 -0.01 0.01 -0.04 0.00 0.05 14 6 0.00 0.00 0.00 -0.01 0.01 0.01 0.04 0.00 -0.05 15 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.16 0.00 0.15 16 6 0.00 0.00 0.00 0.00 0.01 0.00 0.05 0.00 -0.05 17 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.05 0.00 0.05 18 1 0.00 -0.02 0.01 -0.20 -0.41 0.17 -0.28 -0.41 0.16 19 1 0.00 0.02 0.01 -0.20 0.41 0.17 0.28 -0.41 -0.16 20 1 -0.01 -0.02 0.01 0.20 0.42 -0.19 0.19 0.33 -0.16 21 1 -0.01 0.02 0.01 0.20 -0.42 -0.19 -0.19 0.33 0.16 22 8 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.00 -0.01 23 8 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.01 40 41 42 A A A Frequencies -- 1211.6725 1231.6434 1243.6435 Red. masses -- 2.6399 2.7573 1.3078 Frc consts -- 2.2836 2.4643 1.1918 IR Inten -- 1.1432 15.1812 1.3801 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 0.00 0.14 0.00 0.32 0.00 0.00 -0.06 0.00 2 1 -0.11 0.00 0.17 0.00 -0.42 0.00 0.00 0.27 0.00 3 1 -0.29 0.00 0.10 0.00 -0.61 0.00 0.00 0.38 0.00 4 6 0.07 0.18 -0.03 -0.06 -0.12 0.08 -0.05 -0.04 0.06 5 1 -0.27 0.02 0.34 -0.12 -0.10 0.03 0.20 0.11 -0.30 6 6 0.03 0.08 -0.09 0.02 0.04 -0.04 -0.01 0.06 0.03 7 1 -0.01 0.38 0.11 0.07 -0.25 -0.23 0.10 -0.39 -0.27 8 6 0.07 -0.18 -0.03 0.06 -0.12 -0.08 0.05 -0.04 -0.06 9 1 -0.27 -0.02 0.34 0.12 -0.10 -0.03 -0.20 0.11 0.30 10 6 0.03 -0.08 -0.09 -0.02 0.04 0.04 0.01 0.06 -0.03 11 1 -0.01 -0.38 0.11 -0.07 -0.25 0.23 -0.10 -0.39 0.27 12 6 0.01 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 13 6 0.01 0.01 0.01 0.00 -0.01 0.01 0.00 -0.01 0.01 14 6 0.01 -0.01 0.01 0.00 -0.01 -0.01 0.00 -0.01 -0.01 15 6 0.01 0.00 -0.01 -0.01 0.00 0.01 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 0.02 0.06 -0.03 -0.02 0.03 -0.02 0.00 0.05 -0.02 19 1 0.02 -0.06 -0.03 0.02 0.03 0.02 0.00 0.05 0.02 20 1 -0.04 -0.08 0.03 0.01 0.02 -0.01 0.00 0.00 0.00 21 1 -0.04 0.08 0.03 -0.01 0.02 0.01 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1273.3556 1297.1419 1306.3939 Red. masses -- 1.1717 2.1047 1.6313 Frc consts -- 1.1194 2.0865 1.6403 IR Inten -- 73.8242 1.4412 37.1818 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.00 0.06 0.00 0.01 0.00 0.00 0.01 0.00 2 1 0.16 0.00 -0.64 0.00 -0.02 0.00 0.00 -0.01 0.00 3 1 0.73 0.00 0.07 0.00 0.02 0.00 0.00 0.01 0.00 4 6 0.02 0.00 -0.02 0.00 -0.01 0.01 0.00 -0.01 0.01 5 1 -0.05 -0.03 0.02 -0.01 0.01 -0.04 -0.01 0.00 -0.03 6 6 0.00 0.02 0.01 0.00 0.01 0.00 0.00 0.00 0.00 7 1 -0.01 0.02 0.01 0.01 -0.04 -0.02 0.00 -0.03 -0.02 8 6 0.02 0.00 -0.02 0.00 -0.01 -0.01 0.00 -0.01 -0.01 9 1 -0.05 0.03 0.02 0.01 0.01 0.04 0.01 0.00 0.03 10 6 0.00 -0.02 0.01 0.00 0.01 0.00 0.00 0.00 0.00 11 1 -0.01 -0.02 0.01 -0.01 -0.04 0.02 0.00 -0.03 0.02 12 6 -0.01 0.00 0.01 -0.07 0.00 0.06 -0.01 -0.01 0.01 13 6 -0.01 -0.01 0.00 0.08 0.07 -0.08 0.07 0.07 -0.07 14 6 -0.01 0.01 0.00 -0.08 0.07 0.08 -0.07 0.07 0.07 15 6 -0.01 0.00 0.01 0.07 0.00 -0.06 0.01 -0.01 -0.01 16 6 0.00 0.00 0.00 -0.09 -0.08 0.08 0.06 0.06 -0.05 17 6 0.00 0.00 0.00 0.09 -0.08 -0.08 -0.06 0.06 0.05 18 1 0.02 -0.01 0.01 -0.13 -0.38 0.13 -0.18 -0.43 0.15 19 1 0.02 0.01 0.01 0.13 -0.38 -0.13 0.18 -0.43 -0.15 20 1 0.02 0.03 -0.01 0.19 0.45 -0.17 -0.18 -0.41 0.17 21 1 0.02 -0.03 -0.01 -0.19 0.45 0.17 0.18 -0.41 -0.17 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 46 47 48 A A A Frequencies -- 1317.1265 1330.7203 1442.5068 Red. masses -- 2.4770 4.8301 4.9315 Frc consts -- 2.5318 5.0395 6.0460 IR Inten -- 69.6213 298.4274 2.0048 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.02 0.00 -0.01 0.02 0.00 -0.04 2 1 0.05 0.00 -0.15 0.05 0.00 -0.19 0.00 0.00 -0.04 3 1 0.18 0.00 0.01 0.24 0.00 0.03 0.13 0.00 0.00 4 6 -0.06 0.03 0.04 -0.15 0.11 0.16 -0.08 -0.02 0.19 5 1 0.06 0.04 0.07 0.13 0.14 0.16 0.15 0.20 -0.33 6 6 0.02 -0.06 -0.05 0.08 -0.17 -0.17 0.04 0.34 -0.11 7 1 0.02 -0.01 -0.02 0.05 -0.01 -0.07 0.15 -0.06 -0.35 8 6 -0.06 -0.03 0.04 -0.15 -0.11 0.16 -0.08 0.02 0.19 9 1 0.06 -0.04 0.07 0.13 -0.14 0.16 0.15 -0.20 -0.33 10 6 0.02 0.06 -0.05 0.08 0.17 -0.17 0.05 -0.34 -0.11 11 1 0.02 0.01 -0.02 0.05 0.01 -0.07 0.15 0.06 -0.35 12 6 0.14 -0.01 -0.14 -0.13 -0.01 0.09 0.01 0.00 -0.01 13 6 -0.02 0.07 0.06 0.12 0.07 -0.01 -0.02 -0.04 0.00 14 6 -0.02 -0.07 0.06 0.12 -0.07 -0.01 -0.02 0.04 0.00 15 6 0.14 0.01 -0.14 -0.13 0.01 0.09 0.01 0.00 -0.01 16 6 -0.05 0.02 0.05 0.04 -0.01 -0.03 0.00 0.00 0.00 17 6 -0.05 -0.02 0.05 0.04 0.01 -0.03 0.00 0.00 0.00 18 1 -0.32 -0.34 0.14 -0.13 0.19 -0.21 0.01 -0.02 0.00 19 1 -0.32 0.34 0.14 -0.13 -0.19 -0.21 0.01 0.02 0.00 20 1 -0.20 -0.31 0.16 0.14 0.26 -0.15 -0.01 -0.01 0.01 21 1 -0.20 0.31 0.16 0.14 -0.26 -0.15 -0.01 0.01 0.01 22 8 -0.01 0.00 0.01 0.01 0.01 0.00 0.00 0.00 0.00 23 8 -0.01 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 1504.1596 1559.4275 1772.3518 Red. masses -- 6.2533 10.3534 12.5154 Frc consts -- 8.3358 14.8342 23.1629 IR Inten -- 17.1147 72.4937 808.5038 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.05 0.00 0.00 0.00 0.01 0.00 0.00 0.00 2 1 0.00 -0.16 0.00 0.00 0.00 -0.02 0.00 0.01 0.00 3 1 0.00 -0.35 0.00 -0.08 0.00 -0.01 0.00 0.00 0.00 4 6 0.13 -0.09 -0.28 0.01 -0.06 -0.12 -0.01 0.00 0.00 5 1 -0.05 -0.19 0.00 0.08 -0.05 -0.02 0.03 -0.01 0.00 6 6 -0.13 0.13 0.32 -0.04 0.17 0.10 0.00 0.00 0.00 7 1 0.00 -0.37 -0.07 -0.01 0.00 -0.02 0.00 0.01 0.01 8 6 -0.13 -0.09 0.28 0.01 0.06 -0.12 0.01 0.00 0.00 9 1 0.05 -0.19 0.00 0.08 0.05 -0.02 -0.03 -0.01 0.00 10 6 0.13 0.13 -0.32 -0.04 -0.17 0.10 0.00 0.00 0.00 11 1 0.00 -0.37 0.07 -0.01 0.00 -0.02 0.00 0.01 -0.01 12 6 0.00 0.00 0.00 -0.08 -0.02 0.04 0.04 0.57 0.01 13 6 -0.02 0.00 -0.01 0.11 0.59 -0.04 -0.01 -0.04 0.02 14 6 0.02 0.00 0.01 0.11 -0.59 -0.04 0.01 -0.04 -0.02 15 6 0.00 0.00 0.00 -0.08 0.02 0.04 -0.04 0.57 -0.01 16 6 0.00 0.00 0.00 0.02 0.01 -0.01 -0.01 -0.04 0.01 17 6 0.00 0.00 0.00 0.02 -0.01 -0.01 0.01 -0.04 -0.01 18 1 0.06 -0.01 0.04 -0.20 0.05 0.11 0.04 0.08 -0.07 19 1 -0.06 -0.01 -0.04 -0.20 -0.05 0.11 -0.04 0.08 0.07 20 1 0.00 0.00 0.00 0.02 0.07 -0.04 0.07 0.08 -0.07 21 1 0.00 0.00 0.00 0.02 -0.07 -0.04 -0.07 0.08 0.07 22 8 0.00 0.00 0.00 -0.01 0.04 0.01 0.02 -0.38 0.01 23 8 0.00 0.00 0.00 -0.01 -0.04 0.01 -0.02 -0.38 -0.01 52 53 54 A A A Frequencies -- 1784.4345 1796.3040 2668.0586 Red. masses -- 11.9993 10.3384 1.0825 Frc consts -- 22.5116 19.6545 4.5400 IR Inten -- 67.1985 24.4255 73.1272 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 -0.05 0.00 -0.06 2 1 0.01 0.00 0.01 0.00 0.00 0.00 0.80 0.00 0.21 3 1 -0.01 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 0.55 4 6 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.02 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 6 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 6 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.02 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 10 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.02 0.52 0.02 -0.03 -0.18 0.01 0.00 0.00 0.00 13 6 -0.02 -0.01 0.02 0.01 -0.01 -0.01 0.00 0.00 0.00 14 6 -0.02 0.01 0.02 0.01 0.01 -0.01 0.00 0.00 0.00 15 6 0.02 -0.52 0.02 -0.04 0.18 0.01 0.00 0.00 0.00 16 6 0.04 0.27 -0.04 0.04 0.59 -0.04 0.00 0.00 0.00 17 6 0.04 -0.27 -0.04 0.04 -0.59 -0.04 0.00 0.00 0.00 18 1 0.03 0.08 -0.03 0.00 -0.01 0.00 0.01 -0.01 -0.02 19 1 0.03 -0.08 -0.03 0.00 0.01 0.00 0.01 0.01 -0.02 20 1 -0.12 -0.03 0.12 -0.19 0.15 0.16 0.00 0.00 0.00 21 1 -0.12 0.03 0.12 -0.19 -0.15 0.16 0.00 0.00 0.00 22 8 -0.02 0.33 -0.01 0.00 -0.16 0.01 0.00 0.00 0.00 23 8 -0.02 -0.33 -0.01 0.00 0.16 0.01 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 2726.1916 2732.1529 2734.9294 Red. masses -- 1.0702 1.0700 1.0716 Frc consts -- 4.6862 4.7057 4.7225 IR Inten -- 43.8159 88.7527 144.4957 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 -0.01 0.00 0.01 2 1 0.00 0.00 0.00 0.00 0.00 0.00 0.13 0.00 0.04 3 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 4 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 5 1 0.01 -0.08 -0.02 0.00 0.00 0.00 0.02 -0.11 -0.03 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.01 0.01 -0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 8 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 9 1 -0.01 -0.08 0.02 0.00 0.00 0.00 0.02 0.11 -0.03 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.01 0.01 0.01 0.01 -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 0.02 -0.03 -0.04 0.00 0.00 0.00 0.02 -0.02 -0.04 14 6 -0.02 -0.03 0.04 0.00 0.00 0.00 0.02 0.02 -0.04 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 0.03 -0.03 -0.03 0.00 0.00 0.00 17 6 0.00 0.00 0.00 -0.03 -0.03 0.03 0.00 0.00 0.00 18 1 -0.28 0.35 0.54 0.00 0.00 0.00 -0.27 0.34 0.52 19 1 0.28 0.35 -0.54 0.00 0.00 0.00 -0.27 -0.34 0.52 20 1 0.00 0.00 0.00 -0.44 0.39 0.39 -0.04 0.04 0.04 21 1 0.00 0.00 0.00 0.44 0.39 -0.39 -0.04 -0.04 0.04 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 -- 2746.0532 2751.6941 2754.2203 Red. masses -- 1.0786 1.0533 1.0760 Frc consts -- 4.7923 4.6991 4.8090 IR Inten -- 195.2604 99.5099 129.4459 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 0.04 0.00 -0.05 0.00 0.00 0.00 2 1 0.07 0.00 0.02 -0.51 0.00 -0.17 0.00 0.00 0.00 3 1 0.00 0.00 -0.11 -0.03 0.00 0.80 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.05 -0.02 5 1 0.01 -0.04 -0.01 0.01 -0.08 -0.02 -0.11 0.66 0.19 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 7 1 -0.01 -0.01 0.01 -0.02 -0.03 0.05 -0.03 -0.05 0.07 8 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.05 0.02 9 1 0.01 0.04 -0.01 0.01 0.08 -0.02 0.11 0.66 -0.19 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 11 1 -0.01 0.01 0.01 -0.02 0.03 0.05 0.03 -0.05 -0.07 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 -0.01 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 -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 -0.03 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 -0.02 0.02 0.03 -0.05 0.07 0.10 -0.03 0.04 0.07 19 1 -0.02 -0.02 0.03 -0.05 -0.07 0.10 0.03 0.04 -0.07 20 1 0.44 -0.38 -0.38 0.05 -0.04 -0.04 0.00 0.00 0.00 21 1 0.44 0.38 -0.38 0.05 0.04 -0.04 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 -- 2758.7747 2770.5459 2780.7177 Red. masses -- 1.0775 1.0752 1.0859 Frc consts -- 4.8316 4.8626 4.9472 IR Inten -- 100.5615 89.4642 95.9816 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 -0.01 0.00 0.01 2 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.05 0.00 0.02 3 1 0.00 0.00 0.06 0.00 0.00 0.00 0.00 0.00 -0.08 4 6 0.01 -0.05 -0.02 0.00 0.01 0.00 0.00 0.02 0.00 5 1 -0.10 0.63 0.18 0.01 -0.09 -0.03 0.03 -0.19 -0.05 6 6 0.01 0.01 -0.01 0.02 0.03 -0.04 0.02 0.03 -0.04 7 1 -0.08 -0.12 0.16 -0.26 -0.40 0.51 -0.24 -0.39 0.49 8 6 0.01 0.05 -0.02 0.00 0.01 0.00 0.00 -0.02 0.00 9 1 -0.10 -0.63 0.18 -0.01 -0.09 0.03 0.03 0.19 -0.05 10 6 0.01 -0.01 -0.01 -0.02 0.03 0.04 0.02 -0.03 -0.04 11 1 -0.08 0.12 0.16 0.26 -0.40 -0.51 -0.24 0.39 0.49 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 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 -0.05 0.06 0.09 0.00 0.00 0.01 0.02 -0.03 -0.04 19 1 -0.05 -0.06 0.09 0.00 0.00 -0.01 0.02 0.03 -0.04 20 1 0.02 -0.02 -0.02 0.01 -0.01 -0.01 -0.02 0.02 0.02 21 1 0.02 0.02 -0.02 -0.01 -0.01 0.01 -0.02 -0.02 0.02 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 -- 1698.892841723.152692643.54776 X 0.99933 0.00038 -0.03661 Y -0.00038 1.00000 -0.00001 Z 0.03661 0.00002 0.99933 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05098 0.05026 0.03276 Rotational constants (GHZ): 1.06230 1.04735 0.68270 1 imaginary frequencies ignored. Zero-point vibrational energy 444260.2 (Joules/Mol) 106.18073 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 89.43 112.62 179.87 193.81 195.07 (Kelvin) 368.70 377.85 559.37 605.04 617.34 631.26 677.69 724.28 806.73 864.31 1026.53 1047.14 1074.60 1104.29 1191.76 1223.73 1250.98 1274.47 1292.44 1298.13 1348.27 1375.70 1407.27 1432.80 1442.23 1485.88 1498.11 1526.27 1577.03 1601.73 1611.47 1694.79 1741.80 1743.32 1772.06 1789.32 1832.07 1866.30 1879.61 1895.05 1914.61 2075.44 2164.15 2243.67 2550.02 2567.40 2584.48 3838.74 3922.38 3930.95 3934.95 3950.95 3959.07 3962.70 3969.26 3986.19 4000.83 Zero-point correction= 0.169210 (Hartree/Particle) Thermal correction to Energy= 0.179856 Thermal correction to Enthalpy= 0.180801 Thermal correction to Gibbs Free Energy= 0.132592 Sum of electronic and zero-point Energies= 0.216870 Sum of electronic and thermal Energies= 0.227517 Sum of electronic and thermal Enthalpies= 0.228461 Sum of electronic and thermal Free Energies= 0.180252 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 112.862 41.704 101.464 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.370 Rotational 0.889 2.981 30.427 Vibrational 111.084 35.743 29.667 Vibration 1 0.597 1.972 4.387 Vibration 2 0.600 1.964 3.934 Vibration 3 0.610 1.928 3.021 Vibration 4 0.613 1.919 2.878 Vibration 5 0.613 1.918 2.865 Vibration 6 0.666 1.752 1.687 Vibration 7 0.670 1.741 1.644 Vibration 8 0.757 1.494 1.005 Vibration 9 0.783 1.426 0.890 Vibration 10 0.790 1.407 0.862 Vibration 11 0.799 1.386 0.831 Vibration 12 0.828 1.314 0.735 Vibration 13 0.859 1.242 0.650 Vibration 14 0.916 1.116 0.522 Vibration 15 0.959 1.030 0.448 Q Log10(Q) Ln(Q) Total Bot 0.102839D-60 -60.987842 -140.429696 Total V=0 0.696754D+17 16.843079 38.782623 Vib (Bot) 0.114403D-74 -74.941561 -172.559321 Vib (Bot) 1 0.332132D+01 0.521311 1.200364 Vib (Bot) 2 0.263175D+01 0.420244 0.967647 Vib (Bot) 3 0.163271D+01 0.212908 0.490239 Vib (Bot) 4 0.151158D+01 0.179430 0.413153 Vib (Bot) 5 0.150146D+01 0.176515 0.406441 Vib (Bot) 6 0.759343D+00 -0.119562 -0.275302 Vib (Bot) 7 0.738631D+00 -0.131572 -0.302957 Vib (Bot) 8 0.462181D+00 -0.335188 -0.771798 Vib (Bot) 9 0.417379D+00 -0.379469 -0.873761 Vib (Bot) 10 0.406375D+00 -0.391073 -0.900480 Vib (Bot) 11 0.394406D+00 -0.404057 -0.930375 Vib (Bot) 12 0.357800D+00 -0.446360 -1.027782 Vib (Bot) 13 0.325499D+00 -0.487451 -1.122397 Vib (Bot) 14 0.277000D+00 -0.557520 -1.283738 Vib (Bot) 15 0.248379D+00 -0.604885 -1.392800 Vib (V=0) 0.775105D+03 2.889361 6.652998 Vib (V=0) 1 0.385875D+01 0.586447 1.350343 Vib (V=0) 2 0.317882D+01 0.502266 1.156511 Vib (V=0) 3 0.220755D+01 0.343911 0.791884 Vib (V=0) 4 0.209213D+01 0.320588 0.738181 Vib (V=0) 5 0.208253D+01 0.318591 0.733583 Vib (V=0) 6 0.140918D+01 0.148965 0.343005 Vib (V=0) 7 0.139195D+01 0.143624 0.330706 Vib (V=0) 8 0.118089D+01 0.072210 0.166269 Vib (V=0) 9 0.115131D+01 0.061192 0.140901 Vib (V=0) 10 0.114431D+01 0.058545 0.134805 Vib (V=0) 11 0.113683D+01 0.055697 0.128246 Vib (V=0) 12 0.111483D+01 0.047210 0.108705 Vib (V=0) 13 0.109661D+01 0.040054 0.092228 Vib (V=0) 14 0.107160D+01 0.030034 0.069155 Vib (V=0) 15 0.105829D+01 0.024606 0.056658 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.902680D+08 7.955534 18.318294 Rotational 0.995829D+06 5.998185 13.811331 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000989 -0.000000102 0.000001688 2 1 -0.000001396 -0.000000514 -0.000000045 3 1 0.000000133 0.000000324 0.000000058 4 6 -0.000016046 0.000002313 0.000006153 5 1 -0.000000987 0.000000589 0.000003025 6 6 0.000018666 0.000005186 0.000000319 7 1 0.000000622 -0.000000165 -0.000000300 8 6 -0.000011165 -0.000000211 0.000006703 9 1 -0.000000856 0.000000129 0.000004279 10 6 0.000012978 -0.000006892 0.000000166 11 1 0.000000436 0.000000265 0.000000122 12 6 0.000002793 0.000001819 -0.000001951 13 6 -0.000002225 0.000014875 -0.000006468 14 6 -0.000002981 -0.000015499 -0.000006460 15 6 0.000003168 -0.000002137 -0.000003822 16 6 0.000000939 -0.000001367 -0.000000448 17 6 0.000000508 0.000001405 -0.000000615 18 1 -0.000000572 0.000001265 -0.000002381 19 1 -0.000000411 -0.000001175 -0.000003007 20 1 0.000000205 -0.000000008 -0.000000282 21 1 0.000000163 0.000000043 -0.000000303 22 8 -0.000001531 0.000000710 0.000001960 23 8 -0.000001453 -0.000000853 0.000001610 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018666 RMS 0.000005018 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000018114 RMS 0.000002741 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 --- -0.07827 0.00177 0.00212 0.00408 0.00630 Eigenvalues --- 0.01035 0.01038 0.01403 0.01539 0.01601 Eigenvalues --- 0.02059 0.02160 0.02386 0.02658 0.02997 Eigenvalues --- 0.03037 0.03111 0.03127 0.03461 0.03501 Eigenvalues --- 0.03530 0.03840 0.04581 0.04789 0.04981 Eigenvalues --- 0.05393 0.06230 0.06498 0.07247 0.07855 Eigenvalues --- 0.09173 0.09454 0.10173 0.10335 0.11349 Eigenvalues --- 0.13046 0.13432 0.13736 0.14597 0.16645 Eigenvalues --- 0.22422 0.24763 0.25326 0.25414 0.25940 Eigenvalues --- 0.26243 0.26793 0.26997 0.27149 0.27637 Eigenvalues --- 0.28936 0.30400 0.31879 0.33407 0.35884 Eigenvalues --- 0.36464 0.39271 0.40732 0.46767 0.56613 Eigenvalues --- 0.71556 0.87302 0.87581 Eigenvectors required to have negative eigenvalues: R12 R7 R17 R11 R6 1 0.59364 0.59361 -0.16118 -0.15036 -0.15035 R9 D68 D70 D8 D17 1 0.14920 -0.11531 0.11531 0.11037 -0.11037 Angle between quadratic step and forces= 80.70 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00020595 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.10030 0.00000 0.00000 0.00000 0.00000 2.10030 R2 2.07627 0.00000 0.00000 0.00000 0.00000 2.07627 R3 2.87584 0.00000 0.00000 0.00001 0.00001 2.87584 R4 2.87585 0.00000 0.00000 0.00000 0.00000 2.87584 R5 2.03566 0.00000 0.00000 0.00000 0.00000 2.03566 R6 2.66291 -0.00002 0.00000 0.00000 0.00000 2.66291 R7 4.02546 0.00001 0.00000 -0.00018 -0.00018 4.02527 R8 2.03552 0.00000 0.00000 0.00000 0.00000 2.03552 R9 2.66664 -0.00001 0.00000 -0.00004 -0.00004 2.66660 R10 2.03566 0.00000 0.00000 0.00000 0.00000 2.03566 R11 2.66292 -0.00001 0.00000 -0.00001 -0.00001 2.66291 R12 4.02520 0.00001 0.00000 0.00007 0.00007 4.02527 R13 2.03552 0.00000 0.00000 0.00000 0.00000 2.03552 R14 2.81172 0.00000 0.00000 0.00001 0.00001 2.81173 R15 2.83477 0.00000 0.00000 0.00000 0.00000 2.83477 R16 2.29495 0.00000 0.00000 0.00000 0.00000 2.29495 R17 2.63852 -0.00001 0.00000 0.00000 0.00000 2.63852 R18 2.06683 0.00000 0.00000 0.00000 0.00000 2.06683 R19 2.81175 0.00000 0.00000 -0.00001 -0.00001 2.81173 R20 2.06684 0.00000 0.00000 0.00000 0.00000 2.06683 R21 2.83477 0.00000 0.00000 0.00000 0.00000 2.83477 R22 2.29495 0.00000 0.00000 0.00000 0.00000 2.29495 R23 2.52018 0.00000 0.00000 0.00000 0.00000 2.52017 R24 2.06489 0.00000 0.00000 0.00000 0.00000 2.06489 R25 2.06489 0.00000 0.00000 0.00000 0.00000 2.06489 A1 1.84674 0.00000 0.00000 0.00002 0.00002 1.84676 A2 1.92495 0.00000 0.00000 -0.00001 -0.00001 1.92494 A3 1.92494 0.00000 0.00000 0.00000 0.00000 1.92494 A4 2.01901 0.00000 0.00000 0.00000 0.00000 2.01901 A5 2.01902 0.00000 0.00000 -0.00001 -0.00001 2.01901 A6 1.72900 0.00000 0.00000 0.00000 0.00000 1.72899 A7 2.14105 0.00000 0.00000 -0.00002 -0.00002 2.14103 A8 1.87146 0.00000 0.00000 -0.00001 -0.00001 1.87144 A9 1.57979 0.00000 0.00000 0.00007 0.00007 1.57986 A10 2.20331 0.00000 0.00000 -0.00002 -0.00002 2.20329 A11 1.75276 0.00000 0.00000 0.00008 0.00008 1.75284 A12 1.70407 0.00000 0.00000 -0.00004 -0.00004 1.70403 A13 2.19208 0.00000 0.00000 -0.00002 -0.00002 2.19206 A14 1.89748 0.00000 0.00000 0.00001 0.00001 1.89749 A15 2.18965 0.00000 0.00000 0.00001 0.00001 2.18966 A16 2.14104 0.00000 0.00000 -0.00001 -0.00001 2.14103 A17 1.87145 0.00000 0.00000 0.00000 0.00000 1.87144 A18 1.57985 0.00000 0.00000 0.00001 0.00001 1.57986 A19 2.20329 0.00000 0.00000 0.00000 0.00000 2.20329 A20 1.75274 0.00000 0.00000 0.00009 0.00009 1.75284 A21 1.70412 0.00000 0.00000 -0.00009 -0.00009 1.70403 A22 1.89748 0.00000 0.00000 0.00000 0.00000 1.89749 A23 2.18965 0.00000 0.00000 0.00001 0.00001 2.18966 A24 2.19207 0.00000 0.00000 -0.00002 -0.00002 2.19206 A25 2.03759 0.00000 0.00000 0.00000 0.00000 2.03759 A26 2.13712 0.00000 0.00000 0.00000 0.00000 2.13713 A27 2.10842 0.00000 0.00000 -0.00001 -0.00001 2.10842 A28 1.70851 0.00000 0.00000 0.00007 0.00007 1.70858 A29 1.78827 0.00000 0.00000 0.00002 0.00002 1.78829 A30 1.56828 0.00000 0.00000 0.00004 0.00004 1.56832 A31 2.11221 0.00000 0.00000 0.00000 0.00000 2.11221 A32 1.99960 0.00000 0.00000 -0.00003 -0.00003 1.99958 A33 2.09682 0.00000 0.00000 -0.00003 -0.00003 2.09680 A34 1.78831 0.00000 0.00000 -0.00002 -0.00002 1.78829 A35 1.70851 0.00000 0.00000 0.00007 0.00007 1.70858 A36 1.56832 0.00000 0.00000 0.00000 0.00000 1.56832 A37 2.11220 0.00000 0.00000 0.00001 0.00001 2.11221 A38 2.09681 0.00000 0.00000 -0.00001 -0.00001 2.09680 A39 1.99960 0.00000 0.00000 -0.00002 -0.00002 1.99958 A40 2.03759 0.00000 0.00000 0.00000 0.00000 2.03759 A41 2.13712 0.00000 0.00000 0.00001 0.00001 2.13713 A42 2.10843 0.00000 0.00000 -0.00001 -0.00001 2.10842 A43 2.13179 0.00000 0.00000 0.00001 0.00001 2.13180 A44 2.00239 0.00000 0.00000 -0.00001 -0.00001 2.00239 A45 2.14897 0.00000 0.00000 0.00000 0.00000 2.14897 A46 2.13179 0.00000 0.00000 0.00001 0.00001 2.13180 A47 2.00239 0.00000 0.00000 0.00000 0.00000 2.00239 A48 2.14897 0.00000 0.00000 0.00000 0.00000 2.14897 D1 -1.25016 0.00000 0.00000 0.00011 0.00011 -1.25005 D2 1.52645 0.00000 0.00000 -0.00001 -0.00001 1.52644 D3 -3.04354 0.00000 0.00000 -0.00003 -0.00003 -3.04357 D4 0.84437 0.00000 0.00000 0.00012 0.00012 0.84450 D5 -2.66220 0.00000 0.00000 0.00000 0.00000 -2.66220 D6 -0.94901 0.00000 0.00000 -0.00002 -0.00002 -0.94902 D7 3.01397 0.00000 0.00000 0.00011 0.00011 3.01408 D8 -0.49261 0.00000 0.00000 -0.00001 -0.00001 -0.49261 D9 1.22059 0.00000 0.00000 -0.00003 -0.00003 1.22056 D10 1.25006 0.00000 0.00000 -0.00001 -0.00001 1.25005 D11 -1.52645 0.00000 0.00000 0.00002 0.00002 -1.52644 D12 3.04347 0.00000 0.00000 0.00011 0.00011 3.04357 D13 -0.84446 0.00000 0.00000 -0.00003 -0.00003 -0.84450 D14 2.66220 0.00000 0.00000 0.00000 0.00000 2.66220 D15 0.94894 0.00000 0.00000 0.00008 0.00008 0.94902 D16 -3.01405 0.00000 0.00000 -0.00003 -0.00003 -3.01408 D17 0.49261 0.00000 0.00000 0.00000 0.00000 0.49261 D18 -1.22065 0.00000 0.00000 0.00009 0.00009 -1.22056 D19 -2.90328 0.00000 0.00000 0.00001 0.00001 -2.90327 D20 0.33003 0.00000 0.00000 0.00001 0.00001 0.33004 D21 -0.14341 0.00000 0.00000 -0.00012 -0.00012 -0.14352 D22 3.08990 0.00000 0.00000 -0.00011 -0.00011 3.08979 D23 1.75802 0.00000 0.00000 -0.00005 -0.00005 1.75797 D24 -1.29186 0.00000 0.00000 -0.00005 -0.00005 -1.29191 D25 -2.84362 0.00000 0.00000 -0.00003 -0.00003 -2.84366 D26 -0.67427 0.00000 0.00000 0.00000 0.00000 -0.67427 D27 1.43597 0.00000 0.00000 -0.00002 -0.00002 1.43595 D28 1.28571 0.00000 0.00000 -0.00004 -0.00004 1.28566 D29 -2.82813 0.00000 0.00000 -0.00001 -0.00001 -2.82814 D30 -0.71789 0.00000 0.00000 -0.00003 -0.00003 -0.71791 D31 -0.96811 0.00000 0.00000 -0.00004 -0.00004 -0.96815 D32 1.20123 0.00000 0.00000 0.00000 0.00000 1.20123 D33 -2.97171 0.00000 0.00000 -0.00002 -0.00002 -2.97173 D34 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D35 3.05004 0.00000 0.00000 -0.00001 -0.00001 3.05003 D36 -3.05002 0.00000 0.00000 -0.00001 -0.00001 -3.05003 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 -0.33005 0.00000 0.00000 0.00001 0.00001 -0.33004 D39 2.90327 0.00000 0.00000 0.00000 0.00000 2.90327 D40 -3.08982 0.00000 0.00000 0.00004 0.00004 -3.08979 D41 0.14349 0.00000 0.00000 0.00003 0.00003 0.14352 D42 1.29192 0.00000 0.00000 -0.00001 -0.00001 1.29191 D43 -1.75795 0.00000 0.00000 -0.00002 -0.00002 -1.75797 D44 0.67430 0.00000 0.00000 -0.00003 -0.00003 0.67427 D45 2.84365 0.00000 0.00000 0.00000 0.00000 2.84366 D46 -1.43594 0.00000 0.00000 -0.00001 -0.00001 -1.43595 D47 2.82816 0.00000 0.00000 -0.00002 -0.00002 2.82814 D48 -1.28567 0.00000 0.00000 0.00001 0.00001 -1.28566 D49 0.71792 0.00000 0.00000 -0.00001 -0.00001 0.71791 D50 -1.20120 0.00000 0.00000 -0.00003 -0.00003 -1.20123 D51 0.96814 0.00000 0.00000 0.00001 0.00001 0.96815 D52 2.97174 0.00000 0.00000 -0.00001 -0.00001 2.97173 D53 1.85549 0.00000 0.00000 0.00039 0.00039 1.85588 D54 -0.05958 0.00000 0.00000 0.00032 0.00032 -0.05927 D55 -2.79629 0.00000 0.00000 0.00047 0.00047 -2.79583 D56 -1.29695 0.00000 0.00000 0.00040 0.00040 -1.29655 D57 3.07117 0.00000 0.00000 0.00032 0.00032 3.07149 D58 0.33446 0.00000 0.00000 0.00047 0.00047 0.33493 D59 0.06032 0.00000 0.00000 -0.00034 -0.00034 0.05998 D60 -3.08945 0.00000 0.00000 -0.00032 -0.00032 -3.08977 D61 -3.07061 0.00000 0.00000 -0.00034 -0.00034 -3.07096 D62 0.06280 0.00000 0.00000 -0.00033 -0.00033 0.06247 D63 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D64 -1.87232 0.00000 0.00000 -0.00006 -0.00006 -1.87237 D65 1.69649 0.00000 0.00000 0.00000 0.00000 1.69650 D66 1.87226 0.00000 0.00000 0.00012 0.00012 1.87237 D67 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D68 -2.71442 0.00000 0.00000 0.00010 0.00010 -2.71431 D69 -1.69646 0.00000 0.00000 -0.00004 -0.00004 -1.69650 D70 2.71443 0.00000 0.00000 -0.00011 -0.00011 2.71432 D71 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 D72 -1.85547 0.00000 0.00000 -0.00041 -0.00041 -1.85588 D73 1.29697 0.00000 0.00000 -0.00042 -0.00042 1.29655 D74 0.05965 0.00000 0.00000 -0.00038 -0.00038 0.05927 D75 -3.07110 0.00000 0.00000 -0.00039 -0.00039 -3.07149 D76 2.79626 0.00000 0.00000 -0.00044 -0.00044 2.79582 D77 -0.33448 0.00000 0.00000 -0.00045 -0.00045 -0.33493 D78 -0.06035 0.00000 0.00000 0.00037 0.00037 -0.05998 D79 3.08943 0.00000 0.00000 0.00035 0.00035 3.08977 D80 3.07058 0.00000 0.00000 0.00038 0.00038 3.07096 D81 -0.06282 0.00000 0.00000 0.00036 0.00036 -0.06247 D82 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D83 -3.13271 0.00000 0.00000 -0.00002 -0.00002 -3.13274 D84 3.13272 0.00000 0.00000 0.00002 0.00002 3.13274 D85 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001082 0.001800 YES RMS Displacement 0.000206 0.001200 YES Predicted change in Energy=-4.996646D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1114 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0987 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5218 -DE/DX = 0.0 ! ! R4 R(1,8) 1.5218 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0772 -DE/DX = 0.0 ! ! R6 R(4,6) 1.4092 -DE/DX = 0.0 ! ! R7 R(4,13) 2.1302 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0772 -DE/DX = 0.0 ! ! R9 R(6,10) 1.4111 -DE/DX = 0.0 ! ! R10 R(8,9) 1.0772 -DE/DX = 0.0 ! ! R11 R(8,10) 1.4092 -DE/DX = 0.0 ! ! R12 R(8,14) 2.13 -DE/DX = 0.0 ! ! R13 R(10,11) 1.0772 -DE/DX = 0.0 ! ! R14 R(12,13) 1.4879 -DE/DX = 0.0 ! ! R15 R(12,17) 1.5001 -DE/DX = 0.0 ! ! R16 R(12,23) 1.2144 -DE/DX = 0.0 ! ! R17 R(13,14) 1.3962 -DE/DX = 0.0 ! ! R18 R(13,18) 1.0937 -DE/DX = 0.0 ! ! R19 R(14,15) 1.4879 -DE/DX = 0.0 ! ! R20 R(14,19) 1.0937 -DE/DX = 0.0 ! ! R21 R(15,16) 1.5001 -DE/DX = 0.0 ! ! R22 R(15,22) 1.2144 -DE/DX = 0.0 ! ! R23 R(16,17) 1.3336 -DE/DX = 0.0 ! ! R24 R(16,20) 1.0927 -DE/DX = 0.0 ! ! R25 R(17,21) 1.0927 -DE/DX = 0.0 ! ! A1 A(2,1,3) 105.8106 -DE/DX = 0.0 ! ! A2 A(2,1,4) 110.2918 -DE/DX = 0.0 ! ! A3 A(2,1,8) 110.291 -DE/DX = 0.0 ! ! A4 A(3,1,4) 115.6806 -DE/DX = 0.0 ! ! A5 A(3,1,8) 115.6811 -DE/DX = 0.0 ! ! A6 A(4,1,8) 99.0643 -DE/DX = 0.0 ! ! A7 A(1,4,5) 122.6729 -DE/DX = 0.0 ! ! A8 A(1,4,6) 107.2265 -DE/DX = 0.0 ! ! A9 A(1,4,13) 90.5152 -DE/DX = 0.0 ! ! A10 A(5,4,6) 126.2402 -DE/DX = 0.0 ! ! A11 A(5,4,13) 100.4255 -DE/DX = 0.0 ! ! A12 A(6,4,13) 97.6363 -DE/DX = 0.0 ! ! A13 A(4,6,7) 125.5968 -DE/DX = 0.0 ! ! A14 A(4,6,10) 108.7174 -DE/DX = 0.0 ! ! A15 A(7,6,10) 125.4578 -DE/DX = 0.0 ! ! A16 A(1,8,9) 122.6724 -DE/DX = 0.0 ! ! A17 A(1,8,10) 107.226 -DE/DX = 0.0 ! ! A18 A(1,8,14) 90.5187 -DE/DX = 0.0 ! ! A19 A(9,8,10) 126.2393 -DE/DX = 0.0 ! ! A20 A(9,8,14) 100.4249 -DE/DX = 0.0 ! ! A21 A(10,8,14) 97.639 -DE/DX = 0.0 ! ! A22 A(6,10,8) 108.7177 -DE/DX = 0.0 ! ! A23 A(6,10,11) 125.4576 -DE/DX = 0.0 ! ! A24 A(8,10,11) 125.5966 -DE/DX = 0.0 ! ! A25 A(13,12,17) 116.7452 -DE/DX = 0.0 ! ! A26 A(13,12,23) 122.4481 -DE/DX = 0.0 ! ! A27 A(17,12,23) 120.8038 -DE/DX = 0.0 ! ! A28 A(4,13,12) 97.8904 -DE/DX = 0.0 ! ! A29 A(4,13,14) 102.4602 -DE/DX = 0.0 ! ! A30 A(4,13,18) 89.856 -DE/DX = 0.0 ! ! A31 A(12,13,14) 121.0206 -DE/DX = 0.0 ! ! A32 A(12,13,18) 114.5689 -DE/DX = 0.0 ! ! A33 A(14,13,18) 120.1391 -DE/DX = 0.0 ! ! A34 A(8,14,13) 102.4627 -DE/DX = 0.0 ! ! A35 A(8,14,15) 97.8904 -DE/DX = 0.0 ! ! A36 A(8,14,19) 89.8583 -DE/DX = 0.0 ! ! A37 A(13,14,15) 121.0199 -DE/DX = 0.0 ! ! A38 A(13,14,19) 120.1384 -DE/DX = 0.0 ! ! A39 A(15,14,19) 114.5685 -DE/DX = 0.0 ! ! A40 A(14,15,16) 116.7452 -DE/DX = 0.0 ! ! A41 A(14,15,22) 122.4477 -DE/DX = 0.0 ! ! A42 A(16,15,22) 120.8042 -DE/DX = 0.0 ! ! A43 A(15,16,17) 122.1425 -DE/DX = 0.0 ! ! A44 A(15,16,20) 114.7287 -DE/DX = 0.0 ! ! A45 A(17,16,20) 123.1271 -DE/DX = 0.0 ! ! A46 A(12,17,16) 122.1426 -DE/DX = 0.0 ! ! A47 A(12,17,21) 114.7286 -DE/DX = 0.0 ! ! A48 A(16,17,21) 123.127 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -71.6289 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 87.4591 -DE/DX = 0.0 ! ! D3 D(2,1,4,13) -174.382 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) 48.3789 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) -152.533 -DE/DX = 0.0 ! ! D6 D(3,1,4,13) -54.3741 -DE/DX = 0.0 ! ! D7 D(8,1,4,5) 172.6877 -DE/DX = 0.0 ! ! D8 D(8,1,4,6) -28.2243 -DE/DX = 0.0 ! ! D9 D(8,1,4,13) 69.9346 -DE/DX = 0.0 ! ! D10 D(2,1,8,9) 71.6234 -DE/DX = 0.0 ! ! D11 D(2,1,8,10) -87.4594 -DE/DX = 0.0 ! ! D12 D(2,1,8,14) 174.3778 -DE/DX = 0.0 ! ! D13 D(3,1,8,9) -48.3842 -DE/DX = 0.0 ! ! D14 D(3,1,8,10) 152.5331 -DE/DX = 0.0 ! ! D15 D(3,1,8,14) 54.3703 -DE/DX = 0.0 ! ! D16 D(4,1,8,9) -172.6926 -DE/DX = 0.0 ! ! D17 D(4,1,8,10) 28.2246 -DE/DX = 0.0 ! ! D18 D(4,1,8,14) -69.9382 -DE/DX = 0.0 ! ! D19 D(1,4,6,7) -166.3456 -DE/DX = 0.0 ! ! D20 D(1,4,6,10) 18.9092 -DE/DX = 0.0 ! ! D21 D(5,4,6,7) -8.2166 -DE/DX = 0.0 ! ! D22 D(5,4,6,10) 177.0381 -DE/DX = 0.0 ! ! D23 D(13,4,6,7) 100.7271 -DE/DX = 0.0 ! ! D24 D(13,4,6,10) -74.0181 -DE/DX = 0.0 ! ! D25 D(1,4,13,12) -162.9275 -DE/DX = 0.0 ! ! D26 D(1,4,13,14) -38.633 -DE/DX = 0.0 ! ! D27 D(1,4,13,18) 82.2749 -DE/DX = 0.0 ! ! D28 D(5,4,13,12) 73.6657 -DE/DX = 0.0 ! ! D29 D(5,4,13,14) -162.0399 -DE/DX = 0.0 ! ! D30 D(5,4,13,18) -41.132 -DE/DX = 0.0 ! ! D31 D(6,4,13,12) -55.4688 -DE/DX = 0.0 ! ! D32 D(6,4,13,14) 68.8257 -DE/DX = 0.0 ! ! D33 D(6,4,13,18) -170.2664 -DE/DX = 0.0 ! ! D34 D(4,6,10,8) 0.0008 -DE/DX = 0.0 ! ! D35 D(4,6,10,11) 174.7544 -DE/DX = 0.0 ! ! D36 D(7,6,10,8) -174.7535 -DE/DX = 0.0 ! ! D37 D(7,6,10,11) 0.0001 -DE/DX = 0.0 ! ! D38 D(1,8,10,6) -18.9104 -DE/DX = 0.0 ! ! D39 D(1,8,10,11) 166.3451 -DE/DX = 0.0 ! ! D40 D(9,8,10,6) -177.0339 -DE/DX = 0.0 ! ! D41 D(9,8,10,11) 8.2216 -DE/DX = 0.0 ! ! D42 D(14,8,10,6) 74.0214 -DE/DX = 0.0 ! ! D43 D(14,8,10,11) -100.7231 -DE/DX = 0.0 ! ! D44 D(1,8,14,13) 38.6348 -DE/DX = 0.0 ! ! D45 D(1,8,14,15) 162.9293 -DE/DX = 0.0 ! ! D46 D(1,8,14,19) -82.2732 -DE/DX = 0.0 ! ! D47 D(9,8,14,13) 162.0418 -DE/DX = 0.0 ! ! D48 D(9,8,14,15) -73.6637 -DE/DX = 0.0 ! ! D49 D(9,8,14,19) 41.1338 -DE/DX = 0.0 ! ! D50 D(10,8,14,13) -68.824 -DE/DX = 0.0 ! ! D51 D(10,8,14,15) 55.4705 -DE/DX = 0.0 ! ! D52 D(10,8,14,19) 170.268 -DE/DX = 0.0 ! ! D53 D(17,12,13,4) 106.3117 -DE/DX = 0.0 ! ! D54 D(17,12,13,14) -3.4139 -DE/DX = 0.0 ! ! D55 D(17,12,13,18) -160.2157 -DE/DX = 0.0 ! ! D56 D(23,12,13,4) -74.3095 -DE/DX = 0.0 ! ! D57 D(23,12,13,14) 175.9648 -DE/DX = 0.0 ! ! D58 D(23,12,13,18) 19.1631 -DE/DX = 0.0 ! ! D59 D(13,12,17,16) 3.4564 -DE/DX = 0.0 ! ! D60 D(13,12,17,21) -177.0125 -DE/DX = 0.0 ! ! D61 D(23,12,17,16) -175.9333 -DE/DX = 0.0 ! ! D62 D(23,12,17,21) 3.5979 -DE/DX = 0.0 ! ! D63 D(4,13,14,8) -0.001 -DE/DX = 0.0 ! ! D64 D(4,13,14,15) -107.2758 -DE/DX = 0.0 ! ! D65 D(4,13,14,19) 97.202 -DE/DX = 0.0 ! ! D66 D(12,13,14,8) 107.2724 -DE/DX = 0.0 ! ! D67 D(12,13,14,15) -0.0024 -DE/DX = 0.0 ! ! D68 D(12,13,14,19) -155.5247 -DE/DX = 0.0 ! ! D69 D(18,13,14,8) -97.1999 -DE/DX = 0.0 ! ! D70 D(18,13,14,15) 155.5253 -DE/DX = 0.0 ! ! D71 D(18,13,14,19) 0.003 -DE/DX = 0.0 ! ! D72 D(8,14,15,16) -106.3108 -DE/DX = 0.0 ! ! D73 D(8,14,15,22) 74.3108 -DE/DX = 0.0 ! ! D74 D(13,14,15,16) 3.4176 -DE/DX = 0.0 ! ! D75 D(13,14,15,22) -175.9608 -DE/DX = 0.0 ! ! D76 D(19,14,15,16) 160.2141 -DE/DX = 0.0 ! ! D77 D(19,14,15,22) -19.1643 -DE/DX = 0.0 ! ! D78 D(14,15,16,17) -3.458 -DE/DX = 0.0 ! ! D79 D(14,15,16,20) 177.0112 -DE/DX = 0.0 ! ! D80 D(22,15,16,17) 175.9313 -DE/DX = 0.0 ! ! D81 D(22,15,16,20) -3.5995 -DE/DX = 0.0 ! ! D82 D(15,16,17,12) 0.0004 -DE/DX = 0.0 ! ! D83 D(15,16,17,21) -179.4911 -DE/DX = 0.0 ! ! D84 D(20,16,17,12) 179.4915 -DE/DX = 0.0 ! ! 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