Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1584. 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 15-Dec-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\jed15\3rd Year Computational\JMOL MO opt\jed15- exo TS .chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts) freq b3lyp/6-31g(d) geom=connectivity integral=grid= ultrafine pop=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,14=-1,18=20,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,14=-1,18=20,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,14=-1,18=20,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.54337 -0.17857 0. C -0.61435 -0.83078 0.80339 C -0.61345 1.87886 0.80423 C -1.54298 1.22775 0.00046 C 1.10845 -0.17609 -0.29377 H 0.84803 -0.89202 -1.04997 C 1.10843 1.22478 -0.2932 H 0.84834 1.94111 -1.04918 H -0.45387 2.95273 0.71182 H -0.45518 -1.90461 0.71008 C -0.22273 1.29396 2.13751 H 0.76869 1.68353 2.44458 H -0.94144 1.66558 2.89759 C -0.22298 -0.247 2.13694 H 0.76846 -0.6371 2.44334 H -0.94148 -0.61899 2.89704 O 2.17762 1.68903 0.50444 O 2.17742 -0.64103 0.50362 H -2.13747 1.77328 -0.72545 H -2.13814 -0.72326 -0.72633 C 2.84158 0.52377 1.0618 H 3.88349 0.52379 0.71474 H 2.69876 0.52338 2.15003 Add virtual bond connecting atoms C5 and C2 Dist= 4.05D+00. Add virtual bond connecting atoms C7 and C3 Dist= 4.05D+00. Add virtual bond connecting atoms H23 and H12 Dist= 4.29D+00. Add virtual bond connecting atoms H23 and H15 Dist= 4.29D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3906 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4063 calculate D2E/DX2 analytically ! ! R3 R(1,20) 1.0854 calculate D2E/DX2 analytically ! ! R4 R(2,5) 2.1449 calculate D2E/DX2 analytically ! ! R5 R(2,10) 1.0896 calculate D2E/DX2 analytically ! ! R6 R(2,14) 1.5074 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3907 calculate D2E/DX2 analytically ! ! R8 R(3,7) 2.1441 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.0896 calculate D2E/DX2 analytically ! ! R10 R(3,11) 1.5074 calculate D2E/DX2 analytically ! ! R11 R(4,19) 1.0853 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.0734 calculate D2E/DX2 analytically ! ! R13 R(5,7) 1.4009 calculate D2E/DX2 analytically ! ! R14 R(5,18) 1.4123 calculate D2E/DX2 analytically ! ! R15 R(7,8) 1.0734 calculate D2E/DX2 analytically ! ! R16 R(7,17) 1.4124 calculate D2E/DX2 analytically ! ! R17 R(11,12) 1.1086 calculate D2E/DX2 analytically ! ! R18 R(11,13) 1.1101 calculate D2E/DX2 analytically ! ! R19 R(11,14) 1.541 calculate D2E/DX2 analytically ! ! R20 R(12,23) 2.2711 calculate D2E/DX2 analytically ! ! R21 R(14,15) 1.1086 calculate D2E/DX2 analytically ! ! R22 R(14,16) 1.1101 calculate D2E/DX2 analytically ! ! R23 R(15,23) 2.2713 calculate D2E/DX2 analytically ! ! R24 R(17,21) 1.4524 calculate D2E/DX2 analytically ! ! R25 R(18,21) 1.4524 calculate D2E/DX2 analytically ! ! R26 R(21,22) 1.0982 calculate D2E/DX2 analytically ! ! R27 R(21,23) 1.0976 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 117.9451 calculate D2E/DX2 analytically ! ! A2 A(2,1,20) 121.1537 calculate D2E/DX2 analytically ! ! A3 A(4,1,20) 120.147 calculate D2E/DX2 analytically ! ! A4 A(1,2,5) 95.6192 calculate D2E/DX2 analytically ! ! A5 A(1,2,10) 120.6862 calculate D2E/DX2 analytically ! ! A6 A(1,2,14) 120.1919 calculate D2E/DX2 analytically ! ! A7 A(5,2,10) 98.0293 calculate D2E/DX2 analytically ! ! A8 A(5,2,14) 97.2257 calculate D2E/DX2 analytically ! ! A9 A(10,2,14) 114.8039 calculate D2E/DX2 analytically ! ! A10 A(4,3,7) 95.6309 calculate D2E/DX2 analytically ! ! A11 A(4,3,9) 120.6841 calculate D2E/DX2 analytically ! ! A12 A(4,3,11) 120.1833 calculate D2E/DX2 analytically ! ! A13 A(7,3,9) 98.0268 calculate D2E/DX2 analytically ! ! A14 A(7,3,11) 97.2492 calculate D2E/DX2 analytically ! ! A15 A(9,3,11) 114.8012 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 117.9411 calculate D2E/DX2 analytically ! ! A17 A(1,4,19) 120.15 calculate D2E/DX2 analytically ! ! A18 A(3,4,19) 121.1542 calculate D2E/DX2 analytically ! ! A19 A(2,5,6) 87.8175 calculate D2E/DX2 analytically ! ! A20 A(2,5,7) 107.7593 calculate D2E/DX2 analytically ! ! A21 A(2,5,18) 102.63 calculate D2E/DX2 analytically ! ! A22 A(6,5,7) 131.8556 calculate D2E/DX2 analytically ! ! A23 A(6,5,18) 111.2108 calculate D2E/DX2 analytically ! ! A24 A(7,5,18) 109.2065 calculate D2E/DX2 analytically ! ! A25 A(3,7,5) 107.7752 calculate D2E/DX2 analytically ! ! A26 A(3,7,8) 87.8397 calculate D2E/DX2 analytically ! ! A27 A(3,7,17) 102.6268 calculate D2E/DX2 analytically ! ! A28 A(5,7,8) 131.8384 calculate D2E/DX2 analytically ! ! A29 A(5,7,17) 109.2032 calculate D2E/DX2 analytically ! ! A30 A(8,7,17) 111.2103 calculate D2E/DX2 analytically ! ! A31 A(3,11,12) 109.9034 calculate D2E/DX2 analytically ! ! A32 A(3,11,13) 107.9316 calculate D2E/DX2 analytically ! ! A33 A(3,11,14) 112.8075 calculate D2E/DX2 analytically ! ! A34 A(12,11,13) 105.7653 calculate D2E/DX2 analytically ! ! A35 A(12,11,14) 110.5886 calculate D2E/DX2 analytically ! ! A36 A(13,11,14) 109.5672 calculate D2E/DX2 analytically ! ! A37 A(11,12,23) 122.996 calculate D2E/DX2 analytically ! ! A38 A(2,14,11) 112.8077 calculate D2E/DX2 analytically ! ! A39 A(2,14,15) 109.903 calculate D2E/DX2 analytically ! ! A40 A(2,14,16) 107.9336 calculate D2E/DX2 analytically ! ! A41 A(11,14,15) 110.5875 calculate D2E/DX2 analytically ! ! A42 A(11,14,16) 109.5684 calculate D2E/DX2 analytically ! ! A43 A(15,14,16) 105.7634 calculate D2E/DX2 analytically ! ! A44 A(14,15,23) 122.9948 calculate D2E/DX2 analytically ! ! A45 A(7,17,21) 107.4019 calculate D2E/DX2 analytically ! ! A46 A(5,18,21) 107.4026 calculate D2E/DX2 analytically ! ! A47 A(17,21,18) 106.6732 calculate D2E/DX2 analytically ! ! A48 A(17,21,22) 108.2062 calculate D2E/DX2 analytically ! ! A49 A(17,21,23) 108.7409 calculate D2E/DX2 analytically ! ! A50 A(18,21,22) 108.2053 calculate D2E/DX2 analytically ! ! A51 A(18,21,23) 108.7394 calculate D2E/DX2 analytically ! ! A52 A(22,21,23) 115.8995 calculate D2E/DX2 analytically ! ! A53 A(12,23,15) 61.4453 calculate D2E/DX2 analytically ! ! A54 A(12,23,21) 103.8277 calculate D2E/DX2 analytically ! ! A55 A(15,23,21) 103.8162 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,5) -66.4562 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,10) -169.2589 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,14) 35.2835 calculate D2E/DX2 analytically ! ! D4 D(20,1,2,5) 103.6077 calculate D2E/DX2 analytically ! ! D5 D(20,1,2,10) 0.805 calculate D2E/DX2 analytically ! ! D6 D(20,1,2,14) -154.6527 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 0.0062 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,19) 170.171 calculate D2E/DX2 analytically ! ! D9 D(20,1,4,3) -170.1616 calculate D2E/DX2 analytically ! ! D10 D(20,1,4,19) 0.0032 calculate D2E/DX2 analytically ! ! D11 D(1,2,5,6) -75.2899 calculate D2E/DX2 analytically ! ! D12 D(1,2,5,7) 58.257 calculate D2E/DX2 analytically ! ! D13 D(1,2,5,18) 173.4562 calculate D2E/DX2 analytically ! ! D14 D(10,2,5,6) 46.8343 calculate D2E/DX2 analytically ! ! D15 D(10,2,5,7) -179.6189 calculate D2E/DX2 analytically ! ! D16 D(10,2,5,18) -64.4196 calculate D2E/DX2 analytically ! ! D17 D(14,2,5,6) 163.254 calculate D2E/DX2 analytically ! ! D18 D(14,2,5,7) -63.1992 calculate D2E/DX2 analytically ! ! D19 D(14,2,5,18) 52.0001 calculate D2E/DX2 analytically ! ! D20 D(1,2,14,11) -33.6029 calculate D2E/DX2 analytically ! ! D21 D(1,2,14,15) -157.5168 calculate D2E/DX2 analytically ! ! D22 D(1,2,14,16) 87.5948 calculate D2E/DX2 analytically ! ! D23 D(5,2,14,11) 67.2306 calculate D2E/DX2 analytically ! ! D24 D(5,2,14,15) -56.6833 calculate D2E/DX2 analytically ! ! D25 D(5,2,14,16) -171.5716 calculate D2E/DX2 analytically ! ! D26 D(10,2,14,11) 169.5699 calculate D2E/DX2 analytically ! ! D27 D(10,2,14,15) 45.656 calculate D2E/DX2 analytically ! ! D28 D(10,2,14,16) -69.2324 calculate D2E/DX2 analytically ! ! D29 D(7,3,4,1) 66.4702 calculate D2E/DX2 analytically ! ! D30 D(7,3,4,19) -103.5909 calculate D2E/DX2 analytically ! ! D31 D(9,3,4,1) 169.2768 calculate D2E/DX2 analytically ! ! D32 D(9,3,4,19) -0.7843 calculate D2E/DX2 analytically ! ! D33 D(11,3,4,1) -35.3025 calculate D2E/DX2 analytically ! ! D34 D(11,3,4,19) 154.6364 calculate D2E/DX2 analytically ! ! D35 D(4,3,7,5) -58.2712 calculate D2E/DX2 analytically ! ! D36 D(4,3,7,8) 75.2701 calculate D2E/DX2 analytically ! ! D37 D(4,3,7,17) -173.4717 calculate D2E/DX2 analytically ! ! D38 D(9,3,7,5) 179.6047 calculate D2E/DX2 analytically ! ! D39 D(9,3,7,8) -46.8541 calculate D2E/DX2 analytically ! ! D40 D(9,3,7,17) 64.4042 calculate D2E/DX2 analytically ! ! D41 D(11,3,7,5) 63.1831 calculate D2E/DX2 analytically ! ! D42 D(11,3,7,8) -163.2756 calculate D2E/DX2 analytically ! ! D43 D(11,3,7,17) -52.0174 calculate D2E/DX2 analytically ! ! D44 D(4,3,11,12) 157.5538 calculate D2E/DX2 analytically ! ! D45 D(4,3,11,13) -87.5564 calculate D2E/DX2 analytically ! ! D46 D(4,3,11,14) 33.6383 calculate D2E/DX2 analytically ! ! D47 D(7,3,11,12) 56.694 calculate D2E/DX2 analytically ! ! D48 D(7,3,11,13) 171.5837 calculate D2E/DX2 analytically ! ! D49 D(7,3,11,14) -67.2216 calculate D2E/DX2 analytically ! ! D50 D(9,3,11,12) -45.6536 calculate D2E/DX2 analytically ! ! D51 D(9,3,11,13) 69.2362 calculate D2E/DX2 analytically ! ! D52 D(9,3,11,14) -169.5691 calculate D2E/DX2 analytically ! ! D53 D(2,5,7,3) 0.0076 calculate D2E/DX2 analytically ! ! D54 D(2,5,7,8) -103.5188 calculate D2E/DX2 analytically ! ! D55 D(2,5,7,17) 110.7854 calculate D2E/DX2 analytically ! ! D56 D(6,5,7,3) 103.4954 calculate D2E/DX2 analytically ! ! D57 D(6,5,7,8) -0.031 calculate D2E/DX2 analytically ! ! D58 D(6,5,7,17) -145.7268 calculate D2E/DX2 analytically ! ! D59 D(18,5,7,3) -110.7676 calculate D2E/DX2 analytically ! ! D60 D(18,5,7,8) 145.706 calculate D2E/DX2 analytically ! ! D61 D(18,5,7,17) 0.0103 calculate D2E/DX2 analytically ! ! D62 D(2,5,18,21) -112.0866 calculate D2E/DX2 analytically ! ! D63 D(6,5,18,21) 155.3285 calculate D2E/DX2 analytically ! ! D64 D(7,5,18,21) 2.0596 calculate D2E/DX2 analytically ! ! D65 D(3,7,17,21) 112.0854 calculate D2E/DX2 analytically ! ! D66 D(5,7,17,21) -2.076 calculate D2E/DX2 analytically ! ! D67 D(8,7,17,21) -155.3066 calculate D2E/DX2 analytically ! ! D68 D(3,11,12,23) -98.6328 calculate D2E/DX2 analytically ! ! D69 D(13,11,12,23) 145.1065 calculate D2E/DX2 analytically ! ! D70 D(14,11,12,23) 26.5648 calculate D2E/DX2 analytically ! ! D71 D(3,11,14,2) -0.0208 calculate D2E/DX2 analytically ! ! D72 D(3,11,14,15) 123.5149 calculate D2E/DX2 analytically ! ! D73 D(3,11,14,16) -120.285 calculate D2E/DX2 analytically ! ! D74 D(12,11,14,2) -123.5578 calculate D2E/DX2 analytically ! ! D75 D(12,11,14,15) -0.0222 calculate D2E/DX2 analytically ! ! D76 D(12,11,14,16) 116.178 calculate D2E/DX2 analytically ! ! D77 D(13,11,14,2) 120.2398 calculate D2E/DX2 analytically ! ! D78 D(13,11,14,15) -116.2245 calculate D2E/DX2 analytically ! ! D79 D(13,11,14,16) -0.0243 calculate D2E/DX2 analytically ! ! D80 D(11,12,23,15) -29.1301 calculate D2E/DX2 analytically ! ! D81 D(11,12,23,21) 69.2678 calculate D2E/DX2 analytically ! ! D82 D(2,14,15,23) 98.6712 calculate D2E/DX2 analytically ! ! D83 D(11,14,15,23) -26.5255 calculate D2E/DX2 analytically ! ! D84 D(16,14,15,23) -145.067 calculate D2E/DX2 analytically ! ! D85 D(14,15,23,12) 29.1129 calculate D2E/DX2 analytically ! ! D86 D(14,15,23,21) -69.3042 calculate D2E/DX2 analytically ! ! D87 D(7,17,21,18) 3.2744 calculate D2E/DX2 analytically ! ! D88 D(7,17,21,22) 119.495 calculate D2E/DX2 analytically ! ! D89 D(7,17,21,23) -113.8392 calculate D2E/DX2 analytically ! ! D90 D(5,18,21,17) -3.2683 calculate D2E/DX2 analytically ! ! D91 D(5,18,21,22) -119.4896 calculate D2E/DX2 analytically ! ! D92 D(5,18,21,23) 113.8462 calculate D2E/DX2 analytically ! ! D93 D(17,21,23,12) 26.154 calculate D2E/DX2 analytically ! ! D94 D(17,21,23,15) 89.641 calculate D2E/DX2 analytically ! ! D95 D(18,21,23,12) -89.6336 calculate D2E/DX2 analytically ! ! D96 D(18,21,23,15) -26.1466 calculate D2E/DX2 analytically ! ! D97 D(22,21,23,12) 148.2614 calculate D2E/DX2 analytically ! ! D98 D(22,21,23,15) -148.2516 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.543367 -0.178571 0.000000 2 6 0 -0.614352 -0.830777 0.803393 3 6 0 -0.613447 1.878862 0.804234 4 6 0 -1.542980 1.227748 0.000456 5 6 0 1.108446 -0.176088 -0.293774 6 1 0 0.848033 -0.892018 -1.049971 7 6 0 1.108433 1.224778 -0.293199 8 1 0 0.848338 1.941106 -1.049177 9 1 0 -0.453873 2.952733 0.711816 10 1 0 -0.455184 -1.904609 0.710076 11 6 0 -0.222731 1.293961 2.137510 12 1 0 0.768693 1.683533 2.444584 13 1 0 -0.941442 1.665585 2.897593 14 6 0 -0.222975 -0.247002 2.136935 15 1 0 0.768458 -0.637099 2.443339 16 1 0 -0.941476 -0.618989 2.897040 17 8 0 2.177618 1.689031 0.504440 18 8 0 2.177422 -0.641029 0.503620 19 1 0 -2.137473 1.773277 -0.725454 20 1 0 -2.138144 -0.723258 -0.726326 21 6 0 2.841584 0.523766 1.061798 22 1 0 3.883495 0.523794 0.714744 23 1 0 2.698761 0.523383 2.150031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390641 0.000000 3 C 2.396784 2.709639 0.000000 4 C 1.406319 2.396786 1.390698 0.000000 5 C 2.668037 2.144860 2.897129 3.014529 0.000000 6 H 2.707442 2.361626 3.640299 3.363592 1.073408 7 C 3.014531 2.897552 2.144075 2.667627 1.400866 8 H 3.363637 3.640716 2.361318 2.707215 2.262919 9 H 3.390980 3.788019 1.089589 2.160500 3.638897 10 H 2.160453 1.089568 3.787950 3.390947 2.537802 11 C 2.912281 2.539241 1.507446 2.512855 3.137550 12 H 3.845653 3.305764 2.153883 3.394898 3.327496 13 H 3.487015 3.274826 2.129606 2.991146 4.216471 14 C 2.512889 1.507416 2.539263 2.912360 2.772374 15 H 3.394803 2.153856 3.305508 3.845527 2.796410 16 H 2.991502 2.129606 3.275164 3.487469 3.818329 17 O 4.193820 3.772784 2.813531 3.782807 2.293239 18 O 3.783090 2.814226 3.772157 4.193673 1.412345 19 H 2.165400 3.382066 2.161885 1.085343 3.810822 20 H 1.085354 2.161838 3.382062 2.165377 3.320669 21 C 4.566014 3.720894 3.720197 4.565790 2.308926 22 H 5.518606 4.698228 4.697521 5.518368 3.034442 23 H 4.807393 3.824121 3.823508 4.807200 2.998424 6 7 8 9 10 6 H 0.000000 7 C 2.263037 0.000000 8 H 2.833124 1.073442 0.000000 9 H 4.425038 2.537062 2.412517 0.000000 10 H 2.412774 3.639302 4.425343 4.857342 0.000000 11 C 4.010620 2.772207 3.423589 2.199444 3.510335 12 H 4.341851 2.796665 3.504148 2.471441 4.169071 13 H 5.032575 3.818043 4.342375 2.583040 4.215206 14 C 3.423372 3.137568 4.010840 3.510354 2.199434 15 H 3.503503 3.327283 4.341796 4.168832 2.471453 16 H 4.342325 4.216542 5.032907 4.215467 2.583043 17 O 3.293297 1.412415 2.060158 2.926550 4.459617 18 O 2.060077 2.293228 3.293184 4.458944 2.927435 19 H 4.015265 3.320181 3.007994 2.508260 4.291583 20 H 3.008401 3.810867 4.015239 4.291612 2.508226 21 C 3.230829 2.308949 3.230805 4.108820 4.109671 22 H 3.785865 3.034518 3.785811 4.971168 4.972052 23 H 3.958354 2.998411 3.958401 4.231939 4.232728 11 12 13 14 15 11 C 0.000000 12 H 1.108595 0.000000 13 H 1.110124 1.769209 0.000000 14 C 1.540963 2.192035 2.180088 0.000000 15 H 2.192026 2.320632 2.903870 1.108602 0.000000 16 H 2.180105 2.903619 2.284574 1.110125 1.769194 17 O 2.929961 2.397761 3.931446 3.489428 3.340051 18 O 3.489200 3.339977 4.558387 2.929997 2.397437 19 H 3.477433 4.301511 3.816878 3.992506 4.929056 20 H 3.992435 4.929200 4.502383 3.477493 4.301457 21 C 3.337721 2.748460 4.357199 3.337892 2.748475 22 H 4.413447 3.746910 5.417429 4.413598 3.746888 23 H 3.021434 2.271095 3.887744 3.021623 2.271303 16 17 18 19 20 16 H 0.000000 17 O 4.558535 0.000000 18 O 3.931472 2.330060 0.000000 19 H 4.502867 4.487733 5.094881 0.000000 20 H 3.817285 5.095069 4.488167 2.496535 0.000000 21 C 4.357241 1.452357 1.452385 5.435674 5.436005 22 H 5.417445 2.076541 2.076553 6.315650 6.316008 23 H 3.887719 2.082857 2.082863 5.763663 5.763956 21 22 23 21 C 0.000000 22 H 1.098192 0.000000 23 H 1.097565 1.861087 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.023613 -0.702614 -0.702767 2 6 0 -1.094598 -1.354820 0.100626 3 6 0 -1.093693 1.354819 0.101467 4 6 0 -2.023226 0.703705 -0.702311 5 6 0 0.628200 -0.700131 -0.996541 6 1 0 0.367787 -1.416061 -1.752738 7 6 0 0.628187 0.700735 -0.995966 8 1 0 0.368092 1.417063 -1.751944 9 1 0 -0.934119 2.428690 0.009049 10 1 0 -0.935430 -2.428652 0.007309 11 6 0 -0.702977 0.769918 1.434743 12 1 0 0.288447 1.159490 1.741817 13 1 0 -1.421688 1.141542 2.194826 14 6 0 -0.703221 -0.771045 1.434168 15 1 0 0.288212 -1.161142 1.740572 16 1 0 -1.421722 -1.143032 2.194273 17 8 0 1.697372 1.164988 -0.198327 18 8 0 1.697176 -1.165072 -0.199147 19 1 0 -2.617719 1.249234 -1.428221 20 1 0 -2.618390 -1.247301 -1.429093 21 6 0 2.361338 -0.000277 0.359031 22 1 0 3.403249 -0.000248 0.011977 23 1 0 2.218515 -0.000660 1.447264 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9000177 1.0978357 1.0232140 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -3.824074170707 -1.327748377632 -1.328037142184 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -3.824074170707 -1.327748377632 -1.328037142184 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -3.824074170707 -1.327748377632 -1.328037142184 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -3.824074170707 -1.327748377632 -1.328037142184 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -2.068490063347 -2.560238837739 0.190155604893 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -2.068490063347 -2.560238837739 0.190155604893 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -2.068490063347 -2.560238837739 0.190155604893 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -2.068490063347 -2.560238837739 0.190155604893 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -2.066780625712 2.560236791503 0.191744864571 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 -2.066780625712 2.560236791503 0.191744864571 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 -2.066780625712 2.560236791503 0.191744864571 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -2.066780625712 2.560236791503 0.191744864571 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -3.823343243482 1.329809387951 -1.327175427068 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 -3.823343243482 1.329809387951 -1.327175427068 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 -3.823343243482 1.329809387951 -1.327175427068 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -3.823343243482 1.329809387951 -1.327175427068 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 1.187126154218 -1.323055439445 -1.883189547147 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 18 SP 3 bf 62 - 65 1.187126154218 -1.323055439445 -1.883189547147 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 19 SP 1 bf 66 - 69 1.187126154218 -1.323055439445 -1.883189547147 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 1.187126154218 -1.323055439445 -1.883189547147 0.8000000000D+00 0.1000000000D+01 Atom H6 Shell 21 S 3 bf 76 - 76 0.695017104772 -2.675967143236 -3.312194779656 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 22 S 1 bf 77 - 77 0.695017104772 -2.675967143236 -3.312194779656 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 23 S 6 bf 78 - 78 1.187101192529 1.324197649423 -1.882102954620 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C7 Shell 24 SP 3 bf 79 - 82 1.187101192529 1.324197649423 -1.882102954620 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C7 Shell 25 SP 1 bf 83 - 86 1.187101192529 1.324197649423 -1.882102954620 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 26 D 1 bf 87 - 92 1.187101192529 1.324197649423 -1.882102954620 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 0.695592671887 2.677861317356 -3.310694337107 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 0.695592671887 2.677861317356 -3.310694337107 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 -1.765229770771 4.589558928574 0.017100154822 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 -1.765229770771 4.589558928574 0.017100154822 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 -1.767705831250 -4.589487185559 0.013812031351 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 -1.767705831250 -4.589487185559 0.013812031351 0.1612777588D+00 0.1000000000D+01 Atom C11 Shell 33 S 6 bf 99 - 99 -1.328434224947 1.454934196891 2.711271364120 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C11 Shell 34 SP 3 bf 100 - 103 -1.328434224947 1.454934196891 2.711271364120 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C11 Shell 35 SP 1 bf 104 - 107 -1.328434224947 1.454934196891 2.711271364120 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 36 D 1 bf 108 - 113 -1.328434224947 1.454934196891 2.711271364120 0.8000000000D+00 0.1000000000D+01 Atom H12 Shell 37 S 3 bf 114 - 114 0.545085506706 2.191118865658 3.291557126650 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 38 S 1 bf 115 - 115 0.545085506706 2.191118865658 3.291557126650 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 39 S 3 bf 116 - 116 -2.686601288492 2.157201578517 4.147620072382 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 40 S 1 bf 117 - 117 -2.686601288492 2.157201578517 4.147620072382 0.1612777588D+00 0.1000000000D+01 Atom C14 Shell 41 S 6 bf 118 - 118 -1.328894883346 -1.457063854088 2.710184771594 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C14 Shell 42 SP 3 bf 119 - 122 -1.328894883346 -1.457063854088 2.710184771594 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C14 Shell 43 SP 1 bf 123 - 126 -1.328894883346 -1.457063854088 2.710184771594 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C14 Shell 44 D 1 bf 127 - 132 -1.328894883346 -1.457063854088 2.710184771594 0.8000000000D+00 0.1000000000D+01 Atom H15 Shell 45 S 3 bf 133 - 133 0.544642075823 -2.194240069619 3.289204417614 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 46 S 1 bf 134 - 134 0.544642075823 -2.194240069619 3.289204417614 0.1612777588D+00 0.1000000000D+01 Atom H16 Shell 47 S 3 bf 135 - 135 -2.686664894596 -2.160017611804 4.146575053831 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 48 S 1 bf 136 - 136 -2.686664894596 -2.160017611804 4.146575053831 0.1612777588D+00 0.1000000000D+01 Atom O17 Shell 49 S 6 bf 137 - 137 3.207567896931 2.201508977460 -0.374783691711 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O17 Shell 50 SP 3 bf 138 - 141 3.207567896931 2.201508977460 -0.374783691711 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O17 Shell 51 SP 1 bf 142 - 145 3.207567896931 2.201508977460 -0.374783691711 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O17 Shell 52 D 1 bf 146 - 151 3.207567896931 2.201508977460 -0.374783691711 0.8000000000D+00 0.1000000000D+01 Atom O18 Shell 53 S 6 bf 152 - 152 3.207198168027 -2.201666295787 -0.376333267140 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O18 Shell 54 SP 3 bf 153 - 156 3.207198168027 -2.201666295787 -0.376333267140 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O18 Shell 55 SP 1 bf 157 - 160 3.207198168027 -2.201666295787 -0.376333267140 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O18 Shell 56 D 1 bf 161 - 166 3.207198168027 -2.201666295787 -0.376333267140 0.8000000000D+00 0.1000000000D+01 Atom H19 Shell 57 S 3 bf 167 - 167 -4.946772355318 2.360709627763 -2.698946524191 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 58 S 1 bf 168 - 168 -4.946772355318 2.360709627763 -2.698946524191 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 59 S 3 bf 169 - 169 -4.948039657165 -2.357057803589 -2.700594365379 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 60 S 1 bf 170 - 170 -4.948039657165 -2.357057803589 -2.700594365379 0.1612777588D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 4.462282127254 -0.000522557441 0.678470286262 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C21 Shell 62 SP 3 bf 172 - 175 4.462282127254 -0.000522557441 0.678470286262 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C21 Shell 63 SP 1 bf 176 - 179 4.462282127254 -0.000522557441 0.678470286262 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 4.462282127254 -0.000522557441 0.678470286262 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 6.431208572087 -0.000469351138 0.022633272939 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 6.431208572087 -0.000469351138 0.022633272939 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 4.192385771885 -0.001246362847 2.734932625030 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 4.192385771885 -0.001246362847 2.734932625030 0.1612777588D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 660.4949120177 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.06D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.481856445 A.U. after 15 cycles NFock= 15 Conv=0.40D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.23D-01 1.29D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.04D-02 3.98D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.39D-04 1.65D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 4.23D-07 7.96D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 6.12D-10 3.58D-06. 53 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 5.40D-13 7.82D-08. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 4.45D-16 2.13D-09. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 387 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17044 -19.17042 -10.29325 -10.24124 -10.24071 Alpha occ. eigenvalues -- -10.18820 -10.18817 -10.18051 -10.18031 -10.16679 Alpha occ. eigenvalues -- -10.16628 -1.08807 -0.99938 -0.83508 -0.76056 Alpha occ. eigenvalues -- -0.73414 -0.73231 -0.64131 -0.61238 -0.59943 Alpha occ. eigenvalues -- -0.58712 -0.52754 -0.51145 -0.49356 -0.47095 Alpha occ. eigenvalues -- -0.44315 -0.44293 -0.43499 -0.40647 -0.39956 Alpha occ. eigenvalues -- -0.38839 -0.38588 -0.37218 -0.35579 -0.34716 Alpha occ. eigenvalues -- -0.32446 -0.31752 -0.31365 -0.27944 -0.20259 Alpha occ. eigenvalues -- -0.18388 Alpha virt. eigenvalues -- 0.00073 0.01775 0.08053 0.10705 0.11392 Alpha virt. eigenvalues -- 0.12099 0.12597 0.13278 0.14451 0.14639 Alpha virt. eigenvalues -- 0.16447 0.16839 0.17584 0.19158 0.19229 Alpha virt. eigenvalues -- 0.20308 0.22877 0.23538 0.24294 0.25297 Alpha virt. eigenvalues -- 0.30958 0.31385 0.32789 0.35849 0.43748 Alpha virt. eigenvalues -- 0.47155 0.47592 0.49325 0.51333 0.52268 Alpha virt. eigenvalues -- 0.54235 0.54442 0.55283 0.56182 0.57467 Alpha virt. eigenvalues -- 0.60549 0.61900 0.63678 0.64623 0.67782 Alpha virt. eigenvalues -- 0.68828 0.70862 0.72263 0.74506 0.77135 Alpha virt. eigenvalues -- 0.77857 0.80106 0.80766 0.81615 0.83405 Alpha virt. eigenvalues -- 0.85086 0.85168 0.85699 0.88176 0.88271 Alpha virt. eigenvalues -- 0.88865 0.89391 0.89601 0.91400 0.92472 Alpha virt. eigenvalues -- 0.94192 0.95261 1.00792 1.01483 1.02674 Alpha virt. eigenvalues -- 1.03802 1.09771 1.09869 1.12962 1.18743 Alpha virt. eigenvalues -- 1.18867 1.22329 1.23679 1.28179 1.29237 Alpha virt. eigenvalues -- 1.37842 1.37962 1.42829 1.44446 1.45102 Alpha virt. eigenvalues -- 1.48260 1.50280 1.51874 1.53107 1.62210 Alpha virt. eigenvalues -- 1.64709 1.66559 1.71387 1.73664 1.77197 Alpha virt. eigenvalues -- 1.77558 1.79563 1.85594 1.86280 1.89940 Alpha virt. eigenvalues -- 1.91560 1.93143 1.96922 1.98779 1.99395 Alpha virt. eigenvalues -- 2.00535 2.02755 2.03242 2.05749 2.10421 Alpha virt. eigenvalues -- 2.12863 2.15875 2.16381 2.21803 2.24012 Alpha virt. eigenvalues -- 2.25826 2.27019 2.30437 2.31427 2.32075 Alpha virt. eigenvalues -- 2.38544 2.40984 2.41150 2.44511 2.45768 Alpha virt. eigenvalues -- 2.48410 2.52544 2.54762 2.59563 2.62921 Alpha virt. eigenvalues -- 2.67332 2.69128 2.69856 2.70414 2.73702 Alpha virt. eigenvalues -- 2.75654 2.83401 2.84920 2.85995 2.94540 Alpha virt. eigenvalues -- 3.11854 3.14239 4.01456 4.14540 4.14963 Alpha virt. eigenvalues -- 4.25176 4.27632 4.37383 4.41239 4.46800 Alpha virt. eigenvalues -- 4.51208 4.67792 4.94100 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17044 -19.17042 -10.29325 -10.24124 -10.24071 1 1 C 1S 0.00002 0.00000 -0.00002 -0.00010 -0.00004 2 2S 0.00013 -0.00002 -0.00008 -0.00017 -0.00011 3 2PX -0.00001 -0.00001 -0.00001 -0.00006 -0.00004 4 2PY 0.00001 0.00002 -0.00005 -0.00002 0.00001 5 2PZ -0.00003 -0.00001 0.00001 0.00001 -0.00003 6 3S -0.00139 0.00033 0.00029 0.00048 -0.00133 7 3PX -0.00057 0.00019 0.00030 0.00005 -0.00070 8 3PY -0.00006 0.00023 0.00026 -0.00011 -0.00044 9 3PZ -0.00034 0.00016 0.00022 -0.00006 -0.00075 10 4XX 0.00000 -0.00001 -0.00001 -0.00003 0.00001 11 4YY 0.00002 0.00000 -0.00003 -0.00007 -0.00007 12 4ZZ 0.00004 0.00000 -0.00003 -0.00011 -0.00005 13 4XY 0.00001 0.00001 0.00001 -0.00002 -0.00001 14 4XZ -0.00003 0.00000 0.00002 -0.00002 -0.00001 15 4YZ 0.00001 0.00000 0.00000 -0.00006 -0.00007 16 2 C 1S -0.00002 0.00000 0.00006 -0.00006 -0.00021 17 2S -0.00015 0.00002 0.00018 -0.00045 -0.00109 18 2PX 0.00005 0.00002 0.00003 -0.00004 0.00002 19 2PY 0.00000 -0.00001 0.00006 -0.00007 -0.00013 20 2PZ 0.00002 0.00001 0.00002 -0.00005 -0.00017 21 3S 0.00135 -0.00039 -0.00117 0.00182 0.00516 22 3PX -0.00023 -0.00011 -0.00025 0.00101 0.00111 23 3PY 0.00062 -0.00019 -0.00082 0.00043 0.00184 24 3PZ -0.00029 -0.00019 -0.00040 -0.00009 -0.00005 25 4XX 0.00004 0.00000 0.00005 -0.00003 -0.00008 26 4YY 0.00000 0.00000 0.00004 -0.00019 -0.00029 27 4ZZ 0.00001 0.00001 0.00006 -0.00012 -0.00021 28 4XY -0.00002 -0.00001 -0.00003 0.00008 0.00014 29 4XZ 0.00002 -0.00001 -0.00004 -0.00010 -0.00015 30 4YZ -0.00001 -0.00001 -0.00002 -0.00003 -0.00007 31 3 C 1S 0.00001 -0.00002 0.00006 -0.00006 0.00021 32 2S 0.00005 -0.00015 0.00018 -0.00047 0.00108 33 2PX 0.00001 0.00005 0.00003 -0.00004 -0.00002 34 2PY 0.00001 0.00000 -0.00006 0.00008 -0.00013 35 2PZ 0.00000 0.00002 0.00002 -0.00005 0.00017 36 3S -0.00062 0.00126 -0.00118 0.00193 -0.00513 37 3PX -0.00007 -0.00025 -0.00025 0.00103 -0.00109 38 3PY 0.00030 -0.00058 0.00082 -0.00046 0.00183 39 3PZ -0.00014 -0.00032 -0.00040 -0.00009 0.00005 40 4XX -0.00001 0.00004 0.00005 -0.00003 0.00008 41 4YY 0.00000 0.00000 0.00004 -0.00019 0.00029 42 4ZZ 0.00001 0.00001 0.00006 -0.00013 0.00021 43 4XY 0.00000 0.00002 0.00003 -0.00008 0.00014 44 4XZ -0.00001 0.00001 -0.00004 -0.00010 0.00015 45 4YZ 0.00001 0.00002 0.00002 0.00004 -0.00007 46 4 C 1S -0.00001 0.00002 -0.00002 -0.00010 0.00004 47 2S -0.00004 0.00012 -0.00008 -0.00018 0.00011 48 2PX -0.00001 -0.00001 -0.00001 -0.00007 0.00004 49 2PY -0.00001 -0.00001 0.00005 0.00002 0.00001 50 2PZ -0.00001 -0.00003 0.00001 0.00001 0.00003 51 3S 0.00057 -0.00131 0.00029 0.00045 0.00134 52 3PX 0.00028 -0.00053 0.00030 0.00003 0.00070 53 3PY -0.00024 0.00002 -0.00026 0.00012 -0.00044 54 3PZ 0.00021 -0.00031 0.00022 -0.00008 0.00075 55 4XX 0.00000 -0.00001 -0.00001 -0.00003 -0.00001 56 4YY 0.00000 0.00002 -0.00003 -0.00007 0.00007 57 4ZZ -0.00001 0.00003 -0.00003 -0.00011 0.00005 58 4XY 0.00000 -0.00001 -0.00001 0.00002 -0.00001 59 4XZ 0.00000 -0.00003 0.00002 -0.00002 0.00001 60 4YZ 0.00001 -0.00001 0.00000 0.00007 -0.00007 61 5 C 1S 0.00001 0.00000 -0.00014 0.69531 0.70916 62 2S 0.00025 0.00010 -0.00042 0.03436 0.03625 63 2PX 0.00026 -0.00002 0.00001 0.00033 0.00027 64 2PY -0.00015 -0.00003 -0.00013 -0.00018 0.00016 65 2PZ 0.00019 0.00000 0.00001 0.00058 0.00072 66 3S -0.00216 -0.00003 0.00097 -0.00773 -0.02209 67 3PX -0.00101 0.00029 0.00065 0.00012 -0.00052 68 3PY 0.00071 0.00007 0.00051 0.00072 -0.00571 69 3PZ -0.00086 0.00029 0.00076 -0.00108 -0.00435 70 4XX 0.00014 -0.00002 0.00006 -0.00630 -0.00613 71 4YY 0.00010 -0.00009 -0.00004 -0.00633 -0.00578 72 4ZZ 0.00007 -0.00002 -0.00005 -0.00625 -0.00602 73 4XY -0.00009 -0.00003 0.00004 -0.00008 0.00005 74 4XZ 0.00009 -0.00001 0.00016 0.00016 0.00012 75 4YZ -0.00007 -0.00003 0.00000 0.00011 0.00002 76 6 H 1S 0.00011 0.00006 0.00006 -0.00022 -0.00016 77 2S 0.00007 0.00010 0.00033 0.00145 0.00019 78 7 C 1S 0.00000 0.00001 -0.00014 0.70879 -0.69569 79 2S 0.00005 0.00026 -0.00042 0.03505 -0.03559 80 2PX -0.00006 0.00025 0.00001 0.00033 -0.00027 81 2PY 0.00000 0.00015 0.00013 0.00018 0.00017 82 2PZ -0.00003 0.00019 0.00001 0.00060 -0.00071 83 3S 0.00034 -0.00213 0.00097 -0.00816 0.02194 84 3PX 0.00046 -0.00094 0.00065 0.00011 0.00052 85 3PY 0.00005 -0.00071 -0.00051 -0.00060 -0.00573 86 3PZ 0.00043 -0.00080 0.00076 -0.00117 0.00433 87 4XX -0.00004 0.00014 0.00006 -0.00642 0.00600 88 4YY -0.00011 0.00009 -0.00004 -0.00644 0.00565 89 4ZZ -0.00003 0.00006 -0.00005 -0.00637 0.00590 90 4XY 0.00001 0.00009 -0.00004 0.00008 0.00006 91 4XZ -0.00003 0.00009 0.00016 0.00016 -0.00012 92 4YZ 0.00002 0.00008 0.00000 -0.00011 0.00002 93 8 H 1S 0.00004 0.00012 0.00006 -0.00022 0.00016 94 2S 0.00008 0.00008 0.00033 0.00146 -0.00016 95 9 H 1S 0.00000 0.00002 -0.00001 -0.00009 0.00010 96 2S -0.00006 0.00012 -0.00027 -0.00006 -0.00003 97 10 H 1S 0.00002 0.00000 -0.00001 -0.00008 -0.00010 98 2S 0.00013 -0.00004 -0.00027 -0.00006 0.00002 99 11 C 1S -0.00002 0.00001 -0.00004 -0.00011 0.00015 100 2S -0.00009 0.00001 -0.00010 -0.00016 0.00035 101 2PX -0.00003 0.00004 -0.00009 -0.00013 0.00014 102 2PY 0.00001 0.00000 0.00007 0.00005 0.00002 103 2PZ 0.00001 -0.00006 0.00002 0.00021 -0.00029 104 3S 0.00073 -0.00015 0.00078 -0.00016 -0.00023 105 3PX 0.00011 0.00005 0.00010 0.00063 -0.00158 106 3PY -0.00020 0.00033 -0.00001 -0.00021 0.00098 107 3PZ -0.00037 0.00047 -0.00057 -0.00027 0.00039 108 4XX -0.00003 0.00003 -0.00006 -0.00007 0.00011 109 4YY -0.00001 0.00001 -0.00005 -0.00011 0.00012 110 4ZZ -0.00002 0.00000 -0.00001 -0.00011 0.00017 111 4XY -0.00001 0.00000 0.00003 0.00001 0.00006 112 4XZ 0.00001 -0.00003 0.00003 -0.00001 0.00000 113 4YZ 0.00001 0.00000 -0.00002 -0.00004 -0.00004 114 12 H 1S -0.00006 0.00010 -0.00008 -0.00003 0.00016 115 2S 0.00003 -0.00047 0.00006 -0.00040 0.00042 116 13 H 1S 0.00001 -0.00004 0.00002 0.00005 -0.00012 117 2S 0.00011 -0.00016 0.00018 0.00053 -0.00087 118 14 C 1S 0.00001 -0.00002 -0.00004 -0.00011 -0.00015 119 2S 0.00003 -0.00008 -0.00010 -0.00015 -0.00035 120 2PX 0.00004 -0.00002 -0.00009 -0.00013 -0.00014 121 2PY 0.00000 -0.00001 -0.00007 -0.00005 0.00002 122 2PZ -0.00006 0.00000 0.00002 0.00021 0.00029 123 3S -0.00028 0.00070 0.00077 -0.00016 0.00023 124 3PX 0.00003 0.00012 0.00010 0.00060 0.00160 125 3PY -0.00036 0.00014 0.00001 0.00019 0.00098 126 3PZ 0.00053 -0.00029 -0.00057 -0.00026 -0.00039 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-0.00017 -0.00020 0.00037 147 4YY 0.00069 -0.00827 -0.00050 -0.00007 0.00044 148 4ZZ 0.00075 -0.00818 -0.00007 -0.00015 0.00042 149 4XY -0.00001 0.00001 0.00018 -0.00007 0.00013 150 4XZ -0.00002 -0.00005 -0.00018 -0.00029 0.00034 151 4YZ 0.00000 0.00001 0.00016 -0.00007 0.00012 152 18 O 1S 0.98897 0.08617 -0.00008 -0.00005 -0.00016 153 2S 0.02561 0.00230 -0.00007 -0.00002 -0.00050 154 2PX -0.00020 -0.00002 -0.00008 0.00008 0.00004 155 2PY 0.00086 0.00006 0.00000 0.00003 -0.00003 156 2PZ -0.00014 0.00001 -0.00006 0.00006 0.00002 157 3S 0.01303 0.00096 0.00167 0.00065 0.00466 158 3PX -0.00040 0.00007 0.00058 -0.00049 -0.00093 159 3PY 0.00036 0.00012 -0.00011 -0.00053 0.00056 160 3PZ -0.00014 0.00000 0.00044 -0.00018 -0.00018 161 4XX -0.00818 -0.00069 -0.00017 -0.00019 -0.00038 162 4YY -0.00826 -0.00075 -0.00050 -0.00006 -0.00044 163 4ZZ -0.00818 -0.00068 -0.00007 -0.00015 -0.00042 164 4XY -0.00002 0.00001 -0.00018 0.00006 0.00013 165 4XZ -0.00004 -0.00003 -0.00018 -0.00028 -0.00034 166 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0.70868 174 2PY 0.51736 175 2PZ 0.73272 176 3S 0.47411 177 3PX 0.23613 178 3PY 0.10667 179 3PZ 0.25032 180 4XX 0.01193 181 4YY 0.00118 182 4ZZ 0.01379 183 4XY 0.01803 184 4XZ 0.00776 185 4YZ 0.01627 186 22 H 1S 0.53862 187 2S 0.30640 188 23 H 1S 0.53904 189 2S 0.31146 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.926551 0.511436 -0.044478 0.551172 -0.034405 -0.006343 2 C 0.511436 5.029685 -0.023857 -0.044501 0.159083 -0.031305 3 C -0.044478 -0.023857 5.029789 0.511301 -0.011957 0.001795 4 C 0.551172 -0.044501 0.511301 4.926853 -0.033018 0.002523 5 C -0.034405 0.159083 -0.011957 -0.033018 4.956466 0.382446 6 H -0.006343 -0.031305 0.001795 0.002523 0.382446 0.551226 7 C -0.032991 -0.011945 0.159190 -0.034513 0.452969 -0.039911 8 H 0.002519 0.001796 -0.031357 -0.006349 -0.039911 -0.001043 9 H 0.007152 0.000207 0.363139 -0.041427 0.001872 -0.000049 10 H -0.041433 0.363144 0.000206 0.007152 -0.014267 -0.001368 11 C -0.030720 -0.035374 0.375286 -0.021551 -0.018645 0.000292 12 H 0.000943 0.001754 -0.034010 0.003919 0.001400 -0.000069 13 H 0.002115 0.002047 -0.038342 -0.006113 0.000377 0.000006 14 C -0.021563 0.375310 -0.035362 -0.030722 -0.009637 0.001365 15 H 0.003916 -0.034008 0.001751 0.000944 -0.012467 0.000687 16 H -0.006108 -0.038349 0.002051 0.002112 0.002673 -0.000098 17 O 0.000993 -0.000630 -0.021092 0.001074 -0.032238 0.002415 18 O 0.001070 -0.021065 -0.000632 0.000994 0.209182 -0.037954 19 H -0.050669 0.006254 -0.053715 0.368707 -0.000002 0.000003 20 H 0.368703 -0.053714 0.006255 -0.050680 0.001182 0.000552 21 C -0.000148 0.000316 0.000315 -0.000148 -0.052126 0.005572 22 H 0.000013 -0.000132 -0.000132 0.000013 0.003052 0.000111 23 H -0.000070 0.000908 0.000909 -0.000070 0.005200 -0.000368 7 8 9 10 11 12 1 C -0.032991 0.002519 0.007152 -0.041433 -0.030720 0.000943 2 C -0.011945 0.001796 0.000207 0.363144 -0.035374 0.001754 3 C 0.159190 -0.031357 0.363139 0.000206 0.375286 -0.034010 4 C -0.034513 -0.006349 -0.041427 0.007152 -0.021551 0.003919 5 C 0.452969 -0.039911 0.001872 -0.014267 -0.018645 0.001400 6 H -0.039911 -0.001043 -0.000049 -0.001368 0.000292 -0.000069 7 C 4.956559 0.382444 -0.014291 0.001867 -0.009670 -0.012447 8 H 0.382444 0.551295 -0.001374 -0.000049 0.001371 0.000686 9 H -0.014291 -0.001374 0.610283 -0.000004 -0.049997 -0.000702 10 H 0.001867 -0.000049 -0.000004 0.610285 0.005445 -0.000175 11 C -0.009670 0.001371 -0.049997 0.005445 5.061508 0.352026 12 H -0.012447 0.000686 -0.000702 -0.000175 0.352026 0.608710 13 H 0.002675 -0.000098 -0.000811 -0.000125 0.372519 -0.040770 14 C -0.018627 0.000292 0.005444 -0.050004 0.339179 -0.030484 15 H 0.001400 -0.000069 -0.000175 -0.000702 -0.030480 -0.014026 16 H 0.000377 0.000006 -0.000125 -0.000811 -0.032922 0.004662 17 O 0.209134 -0.037951 0.001401 -0.000023 -0.007169 0.016353 18 O -0.032249 0.002415 -0.000023 0.001399 0.001090 -0.000047 19 H 0.001182 0.000554 -0.007465 -0.000136 0.005455 -0.000192 20 H -0.000001 0.000003 -0.000136 -0.007466 -0.000188 0.000016 21 C -0.052124 0.005571 -0.000094 -0.000093 -0.000418 -0.000780 22 H 0.003055 0.000111 0.000001 0.000001 0.000098 0.000316 23 H 0.005195 -0.000368 0.000011 0.000011 0.000554 -0.001632 13 14 15 16 17 18 1 C 0.002115 -0.021563 0.003916 -0.006108 0.000993 0.001070 2 C 0.002047 0.375310 -0.034008 -0.038349 -0.000630 -0.021065 3 C -0.038342 -0.035362 0.001751 0.002051 -0.021092 -0.000632 4 C -0.006113 -0.030722 0.000944 0.002112 0.001074 0.000994 5 C 0.000377 -0.009637 -0.012467 0.002673 -0.032238 0.209182 6 H 0.000006 0.001365 0.000687 -0.000098 0.002415 -0.037954 7 C 0.002675 -0.018627 0.001400 0.000377 0.209134 -0.032249 8 H -0.000098 0.000292 -0.000069 0.000006 -0.037951 0.002415 9 H -0.000811 0.005444 -0.000175 -0.000125 0.001401 -0.000023 10 H -0.000125 -0.050004 -0.000702 -0.000811 -0.000023 0.001399 11 C 0.372519 0.339179 -0.030480 -0.032922 -0.007169 0.001090 12 H -0.040770 -0.030484 -0.014026 0.004662 0.016353 -0.000047 13 H 0.604311 -0.032917 0.004663 -0.013177 0.000097 -0.000035 14 C -0.032917 5.061502 0.352015 0.372525 0.001085 -0.007179 15 H 0.004663 0.352015 0.608717 -0.040780 -0.000046 0.016370 16 H -0.013177 0.372525 -0.040780 0.604331 -0.000035 0.000097 17 O 0.000097 0.001085 -0.000046 -0.000035 8.238544 -0.040234 18 O -0.000035 -0.007179 0.016370 0.000097 -0.040234 8.238451 19 H -0.000043 -0.000187 0.000016 0.000006 -0.000032 0.000002 20 H 0.000006 0.005456 -0.000192 -0.000043 0.000002 -0.000032 21 C -0.000022 -0.000420 -0.000780 -0.000022 0.246444 0.246424 22 H -0.000002 0.000098 0.000316 -0.000002 -0.037528 -0.037524 23 H 0.000046 0.000557 -0.001635 0.000046 -0.047735 -0.047730 19 20 21 22 23 1 C -0.050669 0.368703 -0.000148 0.000013 -0.000070 2 C 0.006254 -0.053714 0.000316 -0.000132 0.000908 3 C -0.053715 0.006255 0.000315 -0.000132 0.000909 4 C 0.368707 -0.050680 -0.000148 0.000013 -0.000070 5 C -0.000002 0.001182 -0.052126 0.003052 0.005200 6 H 0.000003 0.000552 0.005572 0.000111 -0.000368 7 C 0.001182 -0.000001 -0.052124 0.003055 0.005195 8 H 0.000554 0.000003 0.005571 0.000111 -0.000368 9 H -0.007465 -0.000136 -0.000094 0.000001 0.000011 10 H -0.000136 -0.007466 -0.000093 0.000001 0.000011 11 C 0.005455 -0.000188 -0.000418 0.000098 0.000554 12 H -0.000192 0.000016 -0.000780 0.000316 -0.001632 13 H -0.000043 0.000006 -0.000022 -0.000002 0.000046 14 C -0.000187 0.005456 -0.000420 0.000098 0.000557 15 H 0.000016 -0.000192 -0.000780 0.000316 -0.001635 16 H 0.000006 -0.000043 -0.000022 -0.000002 0.000046 17 O -0.000032 0.000002 0.246444 -0.037528 -0.047735 18 O 0.000002 -0.000032 0.246424 -0.037524 -0.047730 19 H 0.622237 -0.007451 0.000000 0.000000 0.000000 20 H -0.007451 0.622250 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 4.680548 0.364827 0.357232 22 H 0.000000 0.000000 0.364827 0.610376 -0.062045 23 H 0.000000 0.000000 0.357232 -0.062045 0.641484 Mulliken charges: 1 1 C -0.107653 2 C -0.157059 3 C -0.157053 4 C -0.107670 5 C 0.082771 6 H 0.169514 7 C 0.082723 8 H 0.169504 9 H 0.127164 10 H 0.127147 11 C -0.277690 12 H 0.144548 13 H 0.143592 14 C -0.277725 15 H 0.144564 16 H 0.143585 17 O -0.492830 18 O -0.492789 19 H 0.115475 20 H 0.115478 21 C 0.199926 22 H 0.154979 23 H 0.149499 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007824 2 C -0.029912 3 C -0.029889 4 C 0.007805 5 C 0.252284 7 C 0.252227 11 C 0.010451 14 C 0.010424 17 O -0.492830 18 O -0.492789 21 C 0.504405 APT charges: 1 1 C -0.484268 2 C -0.592932 3 C -0.592954 4 C -0.484378 5 C -0.365213 6 H 0.517978 7 C -0.365200 8 H 0.517976 9 H 0.460215 10 H 0.460234 11 C -0.861202 12 H 0.334936 13 H 0.546146 14 C -0.861211 15 H 0.334884 16 H 0.546168 17 O -0.345535 18 O -0.345435 19 H 0.584545 20 H 0.584564 21 C -0.539870 22 H 0.630577 23 H 0.319974 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.100296 2 C -0.132698 3 C -0.132739 4 C 0.100167 5 C 0.152765 7 C 0.152776 11 C 0.019881 14 C 0.019840 17 O -0.345535 18 O -0.345435 21 C 0.410682 Electronic spatial extent (au): = 1390.8250 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3104 Y= -0.0001 Z= -0.2099 Tot= 0.3747 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8584 YY= -66.1586 ZZ= -61.7280 XY= -0.0008 XZ= 2.6010 YZ= -0.0015 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.2767 YY= -1.5770 ZZ= 2.8537 XY= -0.0008 XZ= 2.6010 YZ= -0.0015 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 34.8805 YYY= 0.0050 ZZZ= -2.9501 XYY= -5.2692 XXY= -0.0062 XXZ= 1.4958 XZZ= 3.9423 YZZ= -0.0026 YYZ= -5.0903 XYZ= -0.0036 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -927.5711 YYYY= -454.7195 ZZZZ= -407.1539 XXXY= -0.0111 XXXZ= 19.5273 YYYX= 0.0016 YYYZ= -0.0008 ZZZX= -0.3713 ZZZY= 0.0101 XXYY= -253.5440 XXZZ= -216.4273 YYZZ= -137.9518 XXYZ= -0.0077 YYXZ= 3.5032 ZZXY= 0.0019 N-N= 6.604949120177D+02 E-N=-2.486043803850D+03 KE= 4.958094878659D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.170443 29.026883 2 O -19.170422 29.026916 3 O -10.293255 15.889667 4 O -10.241240 15.882511 5 O -10.240712 15.893946 6 O -10.188202 15.891083 7 O -10.188173 15.885403 8 O -10.180506 15.882656 9 O -10.180309 15.889292 10 O -10.166792 15.876190 11 O -10.166279 15.886105 12 O -1.088071 2.283556 13 O -0.999383 2.767631 14 O -0.835082 1.394709 15 O -0.760558 1.677519 16 O -0.734136 1.497494 17 O -0.732312 1.513675 18 O -0.641315 1.900747 19 O -0.612377 1.610819 20 O -0.599428 1.542431 21 O -0.587122 1.401540 22 O -0.527543 1.247148 23 O -0.511451 1.103904 24 O -0.493561 1.049546 25 O -0.470950 1.359541 26 O -0.443154 1.027914 27 O -0.442932 1.608465 28 O -0.434992 1.690045 29 O -0.406475 1.392590 30 O -0.399564 1.219069 31 O -0.388385 1.811836 32 O -0.385878 1.223320 33 O -0.372180 1.422783 34 O -0.355788 1.385011 35 O -0.347157 2.473999 36 O -0.324462 1.482266 37 O -0.317521 1.405687 38 O -0.313649 1.774009 39 O -0.279437 1.502751 40 O -0.202594 1.352090 41 O -0.183877 1.751998 42 V 0.000728 1.510752 43 V 0.017753 1.637698 44 V 0.080534 0.954770 45 V 0.107047 1.041150 46 V 0.113919 1.991230 47 V 0.120991 0.961831 48 V 0.125974 1.514214 49 V 0.132784 1.334291 50 V 0.144510 1.273979 51 V 0.146387 1.254306 52 V 0.164471 1.925161 53 V 0.168395 1.646549 54 V 0.175843 1.299132 55 V 0.191583 1.262913 56 V 0.192287 1.997622 57 V 0.203076 1.233104 58 V 0.228766 1.228894 59 V 0.235376 1.167293 60 V 0.242941 1.427155 61 V 0.252971 1.464702 62 V 0.309581 1.689257 63 V 0.313850 1.508047 64 V 0.327890 1.919217 65 V 0.358489 2.545321 66 V 0.437480 1.981475 67 V 0.471551 1.808756 68 V 0.475920 1.813632 69 V 0.493247 1.677304 70 V 0.513325 2.067441 71 V 0.522677 1.954615 72 V 0.542353 2.476027 73 V 0.544419 1.920921 74 V 0.552828 1.951803 75 V 0.561823 2.276972 76 V 0.574673 2.142296 77 V 0.605493 2.269731 78 V 0.618998 1.980591 79 V 0.636778 1.989846 80 V 0.646225 2.490665 81 V 0.677819 2.473515 82 V 0.688276 2.500632 83 V 0.708618 2.479215 84 V 0.722632 2.480988 85 V 0.745059 2.569254 86 V 0.771354 2.526363 87 V 0.778568 2.228717 88 V 0.801056 2.668561 89 V 0.807658 2.458926 90 V 0.816149 2.575341 91 V 0.834049 2.514388 92 V 0.850856 2.703498 93 V 0.851678 2.261372 94 V 0.856992 2.778680 95 V 0.881762 2.806083 96 V 0.882711 2.626987 97 V 0.888651 2.727633 98 V 0.893915 2.460814 99 V 0.896013 2.577711 100 V 0.913999 2.683346 101 V 0.924718 2.583989 102 V 0.941925 2.582415 103 V 0.952609 2.695588 104 V 1.007920 2.239724 105 V 1.014834 2.432068 106 V 1.026741 2.835770 107 V 1.038016 2.336686 108 V 1.097707 3.175974 109 V 1.098686 2.941556 110 V 1.129621 2.461362 111 V 1.187428 2.702186 112 V 1.188669 3.036516 113 V 1.223287 2.411691 114 V 1.236793 2.496413 115 V 1.281793 2.619758 116 V 1.292366 2.575622 117 V 1.378416 2.658525 118 V 1.379619 2.833280 119 V 1.428292 2.612375 120 V 1.444461 2.590134 121 V 1.451017 2.632975 122 V 1.482601 2.611937 123 V 1.502797 2.854230 124 V 1.518743 2.815183 125 V 1.531075 2.760519 126 V 1.622104 2.793459 127 V 1.647091 2.765021 128 V 1.665587 2.877721 129 V 1.713871 2.911186 130 V 1.736636 2.905650 131 V 1.771973 2.929490 132 V 1.775581 3.074899 133 V 1.795628 3.099252 134 V 1.855938 3.224029 135 V 1.862801 3.107679 136 V 1.899403 3.317400 137 V 1.915604 3.229680 138 V 1.931431 3.860263 139 V 1.969224 3.391410 140 V 1.987791 3.402584 141 V 1.993946 3.617311 142 V 2.005355 3.415486 143 V 2.027547 3.666117 144 V 2.032418 3.533226 145 V 2.057492 3.452238 146 V 2.104215 3.471002 147 V 2.128631 3.540864 148 V 2.158751 3.709497 149 V 2.163811 3.696007 150 V 2.218032 3.479219 151 V 2.240124 3.497963 152 V 2.258262 3.596294 153 V 2.270189 3.522955 154 V 2.304369 3.965314 155 V 2.314273 3.629674 156 V 2.320752 3.612400 157 V 2.385443 3.744573 158 V 2.409844 3.826001 159 V 2.411504 3.714478 160 V 2.445114 3.898526 161 V 2.457684 3.856353 162 V 2.484103 3.901055 163 V 2.525443 3.951469 164 V 2.547618 4.030000 165 V 2.595629 4.300154 166 V 2.629210 4.423030 167 V 2.673317 4.227659 168 V 2.691277 4.250899 169 V 2.698561 4.367706 170 V 2.704136 4.335433 171 V 2.737016 4.261361 172 V 2.756539 4.301615 173 V 2.834013 4.415779 174 V 2.849203 4.641332 175 V 2.859951 4.635445 176 V 2.945399 4.770590 177 V 3.118535 4.888302 178 V 3.142394 4.867314 179 V 4.014558 10.856330 180 V 4.145400 10.684755 181 V 4.149627 10.153415 182 V 4.251762 10.325609 183 V 4.276317 10.302857 184 V 4.373830 10.564933 185 V 4.412385 10.414739 186 V 4.467996 10.422233 187 V 4.512075 10.458698 188 V 4.677924 10.784301 189 V 4.941002 11.865082 Total kinetic energy from orbitals= 4.958094878659D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 194.520 -0.012 175.144 1.190 0.006 128.427 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.018761317 0.018685836 0.000423625 2 6 0.019814643 0.001094404 -0.007024216 3 6 0.019791525 -0.001101880 -0.007041706 4 6 -0.018770699 -0.018660417 0.000438072 5 6 0.001344922 -0.021230119 0.022370991 6 1 0.003591050 0.005363085 -0.009569474 7 6 0.001339994 0.021225015 0.022371076 8 1 0.003603632 -0.005362112 -0.009555815 9 1 -0.004468839 0.000252806 0.000203849 10 1 -0.004467898 -0.000264290 0.000203505 11 6 0.000896241 0.008978466 0.012540204 12 1 -0.008485664 -0.000237455 -0.003086831 13 1 0.004645424 -0.001709893 -0.004548117 14 6 0.000903386 -0.008989060 0.012536656 15 1 -0.008488496 0.000240196 -0.003086479 16 1 0.004642442 0.001715129 -0.004544474 17 8 0.007536829 -0.017452127 -0.001542766 18 8 0.007547901 0.017447389 -0.001520400 19 1 0.000351325 0.000822415 -0.002244415 20 1 0.000353739 -0.000821368 -0.002239290 21 6 -0.021047824 0.000009090 -0.021552802 22 1 0.000675360 -0.000003903 0.008315653 23 1 0.007452328 -0.000001207 -0.001846846 ------------------------------------------------------------------- Cartesian Forces: Max 0.022371076 RMS 0.010076616 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015327367 RMS 0.003645060 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.04347 0.00052 0.00057 0.00209 0.00370 Eigenvalues --- 0.00736 0.01351 0.01369 0.01494 0.01591 Eigenvalues --- 0.01864 0.01977 0.02291 0.02366 0.02510 Eigenvalues --- 0.02913 0.03108 0.03317 0.03321 0.03726 Eigenvalues --- 0.04193 0.04291 0.04731 0.05018 0.05281 Eigenvalues --- 0.05302 0.05453 0.05786 0.06217 0.06466 Eigenvalues --- 0.08244 0.08439 0.08848 0.09479 0.11215 Eigenvalues --- 0.11795 0.12189 0.12733 0.15493 0.16232 Eigenvalues --- 0.16925 0.18887 0.23094 0.23915 0.25539 Eigenvalues --- 0.26083 0.27579 0.28273 0.29850 0.30386 Eigenvalues --- 0.31019 0.32082 0.33256 0.33973 0.35163 Eigenvalues --- 0.35183 0.36042 0.36145 0.38802 0.38926 Eigenvalues --- 0.40716 0.40996 0.43345 Eigenvectors required to have negative eigenvalues: R8 R4 D60 D58 D67 1 -0.55219 -0.55191 -0.18644 0.18644 0.13886 D63 R13 D54 D56 D34 1 -0.13879 0.13840 -0.11769 0.11765 -0.11477 RFO step: Lambda0=4.431222535D-03 Lambda=-1.42268277D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.696 Iteration 1 RMS(Cart)= 0.03191738 RMS(Int)= 0.00050423 Iteration 2 RMS(Cart)= 0.00052615 RMS(Int)= 0.00021435 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00021435 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62793 0.01533 0.00000 -0.00356 -0.00381 2.62412 R2 2.65756 -0.01365 0.00000 -0.00165 -0.00218 2.65538 R3 2.05102 0.00172 0.00000 0.00359 0.00359 2.05461 R4 4.05320 0.00079 0.00000 0.17500 0.17517 4.22837 R5 2.05898 -0.00041 0.00000 -0.00084 -0.00084 2.05814 R6 2.84860 0.00304 0.00000 0.00835 0.00847 2.85708 R7 2.62804 0.01531 0.00000 -0.00361 -0.00386 2.62418 R8 4.05171 0.00080 0.00000 0.17521 0.17538 4.22709 R9 2.05902 -0.00042 0.00000 -0.00087 -0.00087 2.05816 R10 2.84866 0.00305 0.00000 0.00833 0.00846 2.85712 R11 2.05100 0.00172 0.00000 0.00360 0.00360 2.05460 R12 2.02845 0.00229 0.00000 0.00380 0.00380 2.03224 R13 2.64725 0.00406 0.00000 -0.01758 -0.01703 2.63022 R14 2.66894 -0.00856 0.00000 -0.02608 -0.02628 2.64267 R15 2.02851 0.00228 0.00000 0.00376 0.00376 2.03228 R16 2.66908 -0.00857 0.00000 -0.02613 -0.02633 2.64275 R17 2.09494 -0.00749 0.00000 -0.01618 -0.01603 2.07891 R18 2.09783 -0.00669 0.00000 -0.01456 -0.01456 2.08327 R19 2.91200 0.00338 0.00000 0.02076 0.02069 2.93269 R20 4.29175 0.00203 0.00000 0.05766 0.05772 4.34947 R21 2.09495 -0.00749 0.00000 -0.01619 -0.01603 2.07892 R22 2.09783 -0.00669 0.00000 -0.01456 -0.01456 2.08328 R23 4.29214 0.00202 0.00000 0.05763 0.05769 4.34983 R24 2.74456 -0.01321 0.00000 -0.03746 -0.03751 2.70704 R25 2.74461 -0.01322 0.00000 -0.03748 -0.03753 2.70708 R26 2.07528 -0.00199 0.00000 0.00038 0.00038 2.07566 R27 2.07410 -0.00233 0.00000 -0.00114 -0.00141 2.07268 A1 2.05853 -0.00022 0.00000 0.00588 0.00565 2.06418 A2 2.11453 -0.00009 0.00000 -0.00848 -0.00857 2.10596 A3 2.09696 -0.00005 0.00000 -0.00220 -0.00235 2.09461 A4 1.66887 0.00669 0.00000 0.03132 0.03109 1.69996 A5 2.10637 -0.00134 0.00000 -0.01238 -0.01279 2.09358 A6 2.09774 -0.00051 0.00000 0.00061 0.00111 2.09886 A7 1.71093 0.00004 0.00000 0.00504 0.00554 1.71647 A8 1.69691 -0.00309 0.00000 -0.03395 -0.03401 1.66290 A9 2.00371 0.00024 0.00000 0.01005 0.01000 2.01371 A10 1.66907 0.00669 0.00000 0.03131 0.03108 1.70015 A11 2.10633 -0.00134 0.00000 -0.01236 -0.01278 2.09355 A12 2.09759 -0.00051 0.00000 0.00063 0.00113 2.09873 A13 1.71089 0.00004 0.00000 0.00500 0.00550 1.71639 A14 1.69732 -0.00309 0.00000 -0.03400 -0.03406 1.66325 A15 2.00366 0.00024 0.00000 0.01006 0.01000 2.01366 A16 2.05846 -0.00022 0.00000 0.00588 0.00565 2.06411 A17 2.09701 -0.00005 0.00000 -0.00222 -0.00238 2.09463 A18 2.11454 -0.00009 0.00000 -0.00847 -0.00855 2.10599 A19 1.53271 0.00303 0.00000 0.00501 0.00435 1.53705 A20 1.88075 -0.00063 0.00000 -0.00866 -0.00861 1.87215 A21 1.79123 0.00538 0.00000 0.01994 0.01978 1.81102 A22 2.30131 -0.00511 0.00000 -0.03764 -0.03743 2.26388 A23 1.94099 0.00391 0.00000 0.03389 0.03379 1.97478 A24 1.90601 -0.00242 0.00000 -0.00154 -0.00170 1.90431 A25 1.88103 -0.00063 0.00000 -0.00870 -0.00865 1.87239 A26 1.53309 0.00303 0.00000 0.00496 0.00429 1.53739 A27 1.79118 0.00538 0.00000 0.01994 0.01979 1.81096 A28 2.30101 -0.00510 0.00000 -0.03755 -0.03735 2.26367 A29 1.90596 -0.00243 0.00000 -0.00154 -0.00170 1.90426 A30 1.94099 0.00390 0.00000 0.03385 0.03375 1.97474 A31 1.91818 -0.00015 0.00000 0.00341 0.00380 1.92197 A32 1.88376 0.00037 0.00000 -0.00511 -0.00515 1.87861 A33 1.96886 -0.00115 0.00000 -0.00093 -0.00130 1.96757 A34 1.84595 -0.00035 0.00000 -0.00170 -0.00182 1.84413 A35 1.93014 0.00093 0.00000 0.00724 0.00705 1.93719 A36 1.91231 0.00039 0.00000 -0.00331 -0.00303 1.90928 A37 2.14669 -0.00067 0.00000 0.00470 0.00484 2.15153 A38 1.96887 -0.00116 0.00000 -0.00095 -0.00131 1.96755 A39 1.91817 -0.00015 0.00000 0.00339 0.00378 1.92194 A40 1.88380 0.00038 0.00000 -0.00509 -0.00513 1.87867 A41 1.93012 0.00093 0.00000 0.00726 0.00708 1.93719 A42 1.91233 0.00039 0.00000 -0.00333 -0.00305 1.90928 A43 1.84592 -0.00035 0.00000 -0.00169 -0.00182 1.84410 A44 2.14666 -0.00067 0.00000 0.00469 0.00483 2.15149 A45 1.87452 0.00012 0.00000 -0.00451 -0.00451 1.87000 A46 1.87453 0.00011 0.00000 -0.00453 -0.00453 1.87000 A47 1.86180 0.00452 0.00000 0.01073 0.01079 1.87259 A48 1.88855 0.00115 0.00000 0.01768 0.01732 1.90587 A49 1.89789 -0.00031 0.00000 0.00782 0.00758 1.90546 A50 1.88854 0.00115 0.00000 0.01768 0.01732 1.90586 A51 1.89786 -0.00031 0.00000 0.00782 0.00758 1.90544 A52 2.02283 -0.00536 0.00000 -0.05674 -0.05654 1.96629 A53 1.07242 -0.00008 0.00000 -0.00571 -0.00590 1.06652 A54 1.81213 -0.00010 0.00000 -0.00099 -0.00101 1.81112 A55 1.81193 -0.00010 0.00000 -0.00100 -0.00101 1.81092 D1 -1.15988 0.00333 0.00000 0.01117 0.01148 -1.14840 D2 -2.95412 -0.00061 0.00000 -0.01164 -0.01135 -2.96548 D3 0.61581 0.00369 0.00000 -0.00943 -0.00925 0.60657 D4 1.80829 0.00098 0.00000 -0.02037 -0.02023 1.78807 D5 0.01405 -0.00297 0.00000 -0.04319 -0.04306 -0.02901 D6 -2.69920 0.00134 0.00000 -0.04097 -0.04095 -2.74015 D7 0.00011 0.00000 0.00000 -0.00001 -0.00001 0.00010 D8 2.97004 -0.00234 0.00000 -0.03191 -0.03218 2.93787 D9 -2.96988 0.00234 0.00000 0.03186 0.03213 -2.93775 D10 0.00006 0.00000 0.00000 -0.00004 -0.00004 0.00002 D11 -1.31406 0.00195 0.00000 0.02337 0.02343 -1.29062 D12 1.01678 -0.00249 0.00000 -0.01742 -0.01717 0.99960 D13 3.02738 -0.00299 0.00000 -0.01345 -0.01350 3.01388 D14 0.81741 0.00211 0.00000 0.01880 0.01892 0.83634 D15 -3.13494 -0.00234 0.00000 -0.02199 -0.02168 3.12656 D16 -1.12433 -0.00283 0.00000 -0.01802 -0.01801 -1.14235 D17 2.84932 0.00168 0.00000 0.02275 0.02296 2.87228 D18 -1.10303 -0.00276 0.00000 -0.01804 -0.01765 -1.12068 D19 0.90757 -0.00326 0.00000 -0.01407 -0.01398 0.89359 D20 -0.58648 -0.00322 0.00000 0.01118 0.01100 -0.57548 D21 -2.74919 -0.00349 0.00000 -0.00012 -0.00014 -2.74932 D22 1.52882 -0.00320 0.00000 0.00290 0.00286 1.53168 D23 1.17340 0.00265 0.00000 0.02741 0.02698 1.20038 D24 -0.98931 0.00238 0.00000 0.01610 0.01584 -0.97347 D25 -2.99449 0.00267 0.00000 0.01912 0.01884 -2.97565 D26 2.95955 0.00120 0.00000 0.01839 0.01825 2.97780 D27 0.79685 0.00093 0.00000 0.00709 0.00711 0.80396 D28 -1.20833 0.00122 0.00000 0.01011 0.01011 -1.19822 D29 1.16012 -0.00334 0.00000 -0.01121 -0.01152 1.14861 D30 -1.80800 -0.00098 0.00000 0.02036 0.02021 -1.78779 D31 2.95444 0.00061 0.00000 0.01155 0.01126 2.96570 D32 -0.01369 0.00297 0.00000 0.04312 0.04299 0.02931 D33 -0.61614 -0.00370 0.00000 0.00945 0.00927 -0.60687 D34 2.69891 -0.00134 0.00000 0.04102 0.04101 2.73992 D35 -1.01702 0.00248 0.00000 0.01742 0.01717 -0.99985 D36 1.31371 -0.00195 0.00000 -0.02332 -0.02338 1.29033 D37 -3.02765 0.00299 0.00000 0.01346 0.01351 -3.01414 D38 3.13469 0.00233 0.00000 0.02199 0.02168 -3.12682 D39 -0.81776 -0.00210 0.00000 -0.01876 -0.01888 -0.83664 D40 1.12407 0.00283 0.00000 0.01802 0.01801 1.14208 D41 1.10275 0.00276 0.00000 0.01805 0.01766 1.12041 D42 -2.84970 -0.00168 0.00000 -0.02269 -0.02290 -2.87260 D43 -0.90787 0.00326 0.00000 0.01409 0.01400 -0.89388 D44 2.74983 0.00349 0.00000 0.00007 0.00009 2.74992 D45 -1.52815 0.00320 0.00000 -0.00296 -0.00292 -1.53107 D46 0.58710 0.00323 0.00000 -0.01123 -0.01104 0.57606 D47 0.98950 -0.00238 0.00000 -0.01611 -0.01585 0.97365 D48 2.99470 -0.00267 0.00000 -0.01914 -0.01886 2.97584 D49 -1.17324 -0.00265 0.00000 -0.02741 -0.02698 -1.20022 D50 -0.79681 -0.00093 0.00000 -0.00703 -0.00705 -0.80386 D51 1.20840 -0.00122 0.00000 -0.01006 -0.01006 1.19834 D52 -2.95954 -0.00120 0.00000 -0.01833 -0.01818 -2.97772 D53 0.00013 0.00000 0.00000 -0.00002 -0.00002 0.00012 D54 -1.80674 -0.00098 0.00000 0.02195 0.02164 -1.78510 D55 1.93357 0.00478 0.00000 0.01810 0.01785 1.95142 D56 1.80634 0.00098 0.00000 -0.02189 -0.02158 1.78476 D57 -0.00054 0.00000 0.00000 0.00008 0.00008 -0.00046 D58 -2.54341 0.00576 0.00000 -0.00377 -0.00371 -2.54713 D59 -1.93326 -0.00478 0.00000 -0.01814 -0.01789 -1.95115 D60 2.54305 -0.00577 0.00000 0.00383 0.00377 2.54682 D61 0.00018 0.00000 0.00000 -0.00003 -0.00003 0.00015 D62 -1.95628 -0.00009 0.00000 0.01349 0.01346 -1.94282 D63 2.71099 -0.00651 0.00000 -0.00816 -0.00842 2.70258 D64 0.03595 0.00082 0.00000 0.01267 0.01259 0.04853 D65 1.95626 0.00009 0.00000 -0.01348 -0.01345 1.94281 D66 -0.03623 -0.00082 0.00000 -0.01263 -0.01254 -0.04877 D67 -2.71061 0.00651 0.00000 0.00811 0.00836 -2.70225 D68 -1.72147 0.00041 0.00000 -0.02541 -0.02543 -1.74689 D69 2.53259 0.00023 0.00000 -0.02017 -0.02026 2.51232 D70 0.46364 -0.00052 0.00000 -0.01904 -0.01930 0.44435 D71 -0.00036 0.00000 0.00000 0.00003 0.00003 -0.00033 D72 2.15574 -0.00034 0.00000 0.00924 0.00939 2.16513 D73 -2.09937 0.00001 0.00000 0.00942 0.00947 -2.08990 D74 -2.15649 0.00034 0.00000 -0.00919 -0.00935 -2.16584 D75 -0.00039 0.00000 0.00000 0.00001 0.00001 -0.00038 D76 2.02769 0.00035 0.00000 0.00020 0.00009 2.02778 D77 2.09858 -0.00001 0.00000 -0.00937 -0.00942 2.08917 D78 -2.02850 -0.00035 0.00000 -0.00016 -0.00006 -2.02856 D79 -0.00042 0.00000 0.00000 0.00002 0.00002 -0.00040 D80 -0.50842 0.00079 0.00000 0.02369 0.02382 -0.48460 D81 1.20895 0.00071 0.00000 0.02209 0.02218 1.23114 D82 1.72214 -0.00041 0.00000 0.02536 0.02538 1.74752 D83 -0.46296 0.00052 0.00000 0.01902 0.01927 -0.44368 D84 -2.53190 -0.00023 0.00000 0.02015 0.02024 -2.51166 D85 0.50812 -0.00079 0.00000 -0.02368 -0.02382 0.48430 D86 -1.20959 -0.00071 0.00000 -0.02209 -0.02219 -1.23178 D87 0.05715 0.00152 0.00000 0.02046 0.02050 0.07765 D88 2.08558 0.00575 0.00000 0.05532 0.05564 2.14122 D89 -1.98687 -0.00038 0.00000 0.00157 0.00166 -1.98521 D90 -0.05704 -0.00152 0.00000 -0.02048 -0.02051 -0.07756 D91 -2.08549 -0.00575 0.00000 -0.05533 -0.05565 -2.14114 D92 1.98699 0.00038 0.00000 -0.00158 -0.00168 1.98532 D93 0.45647 0.00257 0.00000 0.01371 0.01386 0.47033 D94 1.56453 0.00246 0.00000 0.00746 0.00741 1.57194 D95 -1.56440 -0.00246 0.00000 -0.00747 -0.00742 -1.57182 D96 -0.45634 -0.00257 0.00000 -0.01372 -0.01387 -0.47022 D97 2.58765 0.00006 0.00000 0.00312 0.00321 2.59086 D98 -2.58748 -0.00006 0.00000 -0.00314 -0.00323 -2.59071 Item Value Threshold Converged? Maximum Force 0.015327 0.000450 NO RMS Force 0.003645 0.000300 NO Maximum Displacement 0.121727 0.001800 NO RMS Displacement 0.031920 0.001200 NO Predicted change in Energy=-4.922629D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.592437 -0.177988 0.024666 2 6 0 -0.655327 -0.836153 0.810109 3 6 0 -0.654495 1.884268 0.810972 4 6 0 -1.592075 1.227180 0.025136 5 6 0 1.169686 -0.171599 -0.300904 6 1 0 0.899178 -0.858391 -1.082994 7 6 0 1.169694 1.220255 -0.300357 8 1 0 0.899500 1.907497 -1.082183 9 1 0 -0.518289 2.960101 0.709794 10 1 0 -0.519560 -1.911950 0.708049 11 6 0 -0.229563 1.299441 2.138873 12 1 0 0.756160 1.693304 2.427788 13 1 0 -0.932506 1.665321 2.905250 14 6 0 -0.229788 -0.252471 2.138293 15 1 0 0.755930 -0.646843 2.426544 16 1 0 -0.932531 -0.618726 2.904677 17 8 0 2.227070 1.677684 0.492404 18 8 0 2.226886 -0.629721 0.491615 19 1 0 -2.176155 1.771426 -0.712936 20 1 0 -2.176794 -0.721416 -0.713797 21 6 0 2.864381 0.523750 1.053068 22 1 0 3.925585 0.523756 0.769667 23 1 0 2.717278 0.523380 2.139976 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388624 0.000000 3 C 2.398106 2.720422 0.000000 4 C 1.405168 2.398129 1.388655 0.000000 5 C 2.781252 2.237556 2.964877 3.112911 0.000000 6 H 2.810339 2.449657 3.677389 3.432769 1.075418 7 C 3.112891 2.965240 2.236879 2.780892 1.391854 8 H 3.432800 3.677754 2.449383 2.810149 2.237418 9 H 3.386856 3.800051 1.089130 2.150532 3.698421 10 H 2.150512 1.089122 3.800010 3.386856 2.626854 11 C 2.917207 2.551010 1.511923 2.515859 3.174015 12 H 3.846120 3.317730 2.154184 3.391787 3.330860 13 H 3.482967 3.274723 2.123965 2.986981 4.251224 14 C 2.515905 1.511900 2.551041 2.917298 2.813317 15 H 3.391706 2.154146 3.317513 3.846017 2.799290 16 H 2.987338 2.123989 3.275040 3.483407 3.859402 17 O 4.272111 3.837777 2.906472 3.873908 2.273158 18 O 3.874188 2.907096 3.837250 4.272019 1.398439 19 H 2.164486 3.381132 2.156498 1.087246 3.890986 20 H 1.087251 2.156459 3.381111 2.164473 3.416389 21 C 4.627448 3.781099 3.780490 4.627252 2.277881 22 H 5.612133 4.778676 4.778057 5.611926 3.037205 23 H 4.851814 3.871866 3.871320 4.851640 2.972529 6 7 8 9 10 6 H 0.000000 7 C 2.237514 0.000000 8 H 2.765889 1.075434 0.000000 9 H 4.450189 2.626167 2.515806 0.000000 10 H 2.516076 3.698806 4.450488 4.872051 0.000000 11 C 4.038654 2.813189 3.466947 2.209846 3.527661 12 H 4.342487 2.799564 3.519421 2.486060 4.193187 13 H 5.062635 3.859175 4.394828 2.582258 4.218421 14 C 3.466756 3.174033 4.038839 3.527670 2.209850 15 H 3.518825 3.330652 4.342399 4.192958 2.486080 16 H 4.394782 4.251287 5.062924 4.218662 2.582275 17 O 3.267546 1.398483 2.072337 3.037902 4.525036 18 O 2.072316 2.273167 3.267456 4.524423 3.038737 19 H 4.063318 3.415950 3.100728 2.487093 4.281444 20 H 3.101076 3.891015 4.063309 4.281450 2.487055 21 C 3.214825 2.277903 3.214780 4.182833 4.183627 22 H 3.808126 3.037268 3.808054 5.068271 5.069100 23 H 3.949977 2.972520 3.949988 4.295569 4.296320 11 12 13 14 15 11 C 0.000000 12 H 1.100113 0.000000 13 H 1.102420 1.755091 0.000000 14 C 1.551912 2.200441 2.181733 0.000000 15 H 2.200448 2.340147 2.902770 1.100117 0.000000 16 H 2.181739 2.902514 2.284047 1.102422 1.755078 17 O 2.981438 2.430953 3.975537 3.531374 3.362823 18 O 3.531185 3.362773 4.590708 2.981462 2.430628 19 H 3.484941 4.297526 3.827426 4.001751 4.929653 20 H 4.001663 4.929772 4.510240 3.484991 4.297461 21 C 3.369445 2.775302 4.376083 3.369587 2.775300 22 H 4.443160 3.763304 5.428161 4.443286 3.763277 23 H 3.047317 2.301638 3.900076 3.047482 2.301832 16 17 18 19 20 16 H 0.000000 17 O 4.590821 0.000000 18 O 3.975537 2.307405 0.000000 19 H 4.510716 4.566183 5.157831 0.000000 20 H 3.827805 5.157967 4.566599 2.492842 0.000000 21 C 4.376099 1.432506 1.432524 5.484749 5.485043 22 H 5.428151 2.072047 2.072052 6.402033 6.402355 23 H 3.900036 2.070559 2.070560 5.800208 5.800472 21 22 23 21 C 0.000000 22 H 1.098394 0.000000 23 H 1.096817 1.826952 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.068160 -0.702088 -0.708494 2 6 0 -1.142447 -1.360218 0.090380 3 6 0 -1.141689 1.360204 0.091204 4 6 0 -2.067837 0.703080 -0.708045 5 6 0 0.698367 -0.695642 -0.994241 6 1 0 0.439168 -1.382455 -1.780133 7 6 0 0.698334 0.696213 -0.993719 8 1 0 0.439416 1.383434 -1.779370 9 1 0 -1.004064 2.436037 -0.008022 10 1 0 -1.005199 -2.436013 -0.009694 11 6 0 -0.735917 0.775412 1.425099 12 1 0 0.245533 1.169302 1.728176 13 1 0 -1.449835 1.141289 2.181263 14 6 0 -0.736098 -0.776501 1.424545 15 1 0 0.245374 -1.170844 1.726973 16 1 0 -1.449800 -1.142758 2.180733 17 8 0 1.744171 1.153681 -0.185818 18 8 0 1.744051 -1.153724 -0.186565 19 1 0 -2.641237 1.247298 -1.454465 20 1 0 -2.641806 -1.245543 -1.455288 21 6 0 2.373365 -0.000228 0.383991 22 1 0 3.438542 -0.000203 0.115906 23 1 0 2.210620 -0.000581 1.468667 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9063253 1.0592423 0.9899899 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 656.3033432083 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.95D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jed15\3rd Year Computational\JMOL MO opt\jed15- exo TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 0.000010 0.006237 -0.000011 Ang= 0.71 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.486811723 A.U. after 13 cycles NFock= 13 Conv=0.34D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008260266 0.006050505 0.001194342 2 6 0.008650411 0.000587848 -0.003671236 3 6 0.008637990 -0.000588098 -0.003674356 4 6 -0.008264376 -0.006043046 0.001199869 5 6 -0.000818784 -0.009559640 0.009123555 6 1 0.001635593 0.002791454 -0.004256743 7 6 -0.000815560 0.009554507 0.009121095 8 1 0.001638491 -0.002789008 -0.004251533 9 1 -0.002388936 0.000224846 0.000482534 10 1 -0.002389617 -0.000228666 0.000483217 11 6 -0.000203320 0.002875497 0.004857333 12 1 -0.003326502 0.000542447 -0.001797982 13 1 0.001506198 -0.000582206 -0.001409185 14 6 -0.000201764 -0.002880161 0.004856527 15 1 -0.003327459 -0.000540001 -0.001797402 16 1 0.001504571 0.000584096 -0.001408444 17 8 0.004063831 -0.005748388 -0.001404320 18 8 0.004066067 0.005747286 -0.001398066 19 1 0.000581380 0.000240372 -0.001146927 20 1 0.000581814 -0.000240202 -0.001144647 21 6 -0.007252334 0.000003514 -0.007836323 22 1 0.000425233 -0.000001610 0.003741785 23 1 0.003957341 -0.000001346 0.000136906 ------------------------------------------------------------------- Cartesian Forces: Max 0.009559640 RMS 0.004103240 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005757392 RMS 0.001409382 Search for a saddle point. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.04204 0.00052 0.00057 0.00209 0.00369 Eigenvalues --- 0.00737 0.01363 0.01369 0.01493 0.01583 Eigenvalues --- 0.01828 0.01977 0.02291 0.02359 0.02510 Eigenvalues --- 0.02908 0.03108 0.03316 0.03320 0.03726 Eigenvalues --- 0.04171 0.04290 0.04730 0.05029 0.05279 Eigenvalues --- 0.05302 0.05452 0.05632 0.06218 0.06465 Eigenvalues --- 0.08241 0.08399 0.08866 0.09430 0.11209 Eigenvalues --- 0.11789 0.12182 0.12728 0.15491 0.16236 Eigenvalues --- 0.16922 0.18900 0.23091 0.23912 0.25534 Eigenvalues --- 0.26075 0.27576 0.28270 0.29836 0.30386 Eigenvalues --- 0.31002 0.32081 0.33288 0.33984 0.35163 Eigenvalues --- 0.35184 0.36042 0.36146 0.38802 0.38925 Eigenvalues --- 0.40712 0.40995 0.43289 Eigenvectors required to have negative eigenvalues: R8 R4 D58 D60 D67 1 -0.55590 -0.55564 0.18266 -0.18266 0.14314 D63 R13 D54 D56 D34 1 -0.14309 0.13456 -0.11442 0.11438 -0.11014 RFO step: Lambda0=7.666344215D-04 Lambda=-3.69200453D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02753439 RMS(Int)= 0.00035370 Iteration 2 RMS(Cart)= 0.00034755 RMS(Int)= 0.00016668 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00016668 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62412 0.00576 0.00000 -0.00473 -0.00485 2.61927 R2 2.65538 -0.00454 0.00000 0.00384 0.00356 2.65895 R3 2.05461 0.00058 0.00000 0.00190 0.00190 2.05651 R4 4.22837 0.00084 0.00000 0.12809 0.12822 4.35659 R5 2.05814 -0.00012 0.00000 -0.00020 -0.00020 2.05795 R6 2.85708 0.00125 0.00000 0.00510 0.00515 2.86222 R7 2.62418 0.00575 0.00000 -0.00477 -0.00490 2.61928 R8 4.22709 0.00084 0.00000 0.12866 0.12880 4.35588 R9 2.05816 -0.00012 0.00000 -0.00021 -0.00021 2.05795 R10 2.85712 0.00125 0.00000 0.00508 0.00512 2.86224 R11 2.05460 0.00059 0.00000 0.00191 0.00191 2.05651 R12 2.03224 0.00090 0.00000 0.00292 0.00292 2.03517 R13 2.63022 0.00241 0.00000 -0.00819 -0.00776 2.62246 R14 2.64267 -0.00220 0.00000 -0.01143 -0.01142 2.63124 R15 2.03228 0.00090 0.00000 0.00290 0.00290 2.03517 R16 2.64275 -0.00220 0.00000 -0.01149 -0.01148 2.63127 R17 2.07891 -0.00230 0.00000 -0.00846 -0.00846 2.07045 R18 2.08327 -0.00213 0.00000 -0.00674 -0.00674 2.07653 R19 2.93269 0.00133 0.00000 0.01206 0.01198 2.94467 R20 4.34947 0.00153 0.00000 0.07394 0.07394 4.42341 R21 2.07892 -0.00230 0.00000 -0.00846 -0.00847 2.07045 R22 2.08328 -0.00213 0.00000 -0.00674 -0.00674 2.07653 R23 4.34983 0.00153 0.00000 0.07379 0.07379 4.42362 R24 2.70704 -0.00402 0.00000 -0.01495 -0.01506 2.69198 R25 2.70708 -0.00402 0.00000 -0.01497 -0.01508 2.69200 R26 2.07566 -0.00055 0.00000 0.00031 0.00031 2.07598 R27 2.07268 -0.00059 0.00000 0.00197 0.00182 2.07451 A1 2.06418 -0.00015 0.00000 0.00344 0.00332 2.06750 A2 2.10596 -0.00008 0.00000 -0.00658 -0.00681 2.09915 A3 2.09461 0.00001 0.00000 -0.00353 -0.00381 2.09080 A4 1.69996 0.00292 0.00000 0.02267 0.02255 1.72251 A5 2.09358 -0.00069 0.00000 -0.01169 -0.01212 2.08146 A6 2.09886 -0.00030 0.00000 0.00090 0.00114 2.10000 A7 1.71647 0.00018 0.00000 0.01636 0.01659 1.73306 A8 1.66290 -0.00130 0.00000 -0.02528 -0.02524 1.63765 A9 2.01371 0.00020 0.00000 0.00481 0.00491 2.01862 A10 1.70015 0.00292 0.00000 0.02258 0.02245 1.72260 A11 2.09355 -0.00069 0.00000 -0.01167 -0.01210 2.08146 A12 2.09873 -0.00030 0.00000 0.00096 0.00119 2.09992 A13 1.71639 0.00018 0.00000 0.01633 0.01655 1.73295 A14 1.66325 -0.00130 0.00000 -0.02541 -0.02537 1.63788 A15 2.01366 0.00020 0.00000 0.00483 0.00494 2.01860 A16 2.06411 -0.00015 0.00000 0.00348 0.00335 2.06746 A17 2.09463 0.00001 0.00000 -0.00355 -0.00383 2.09080 A18 2.10599 -0.00008 0.00000 -0.00659 -0.00681 2.09917 A19 1.53705 0.00144 0.00000 0.00843 0.00794 1.54499 A20 1.87215 -0.00033 0.00000 -0.00647 -0.00645 1.86570 A21 1.81102 0.00234 0.00000 0.03138 0.03131 1.84232 A22 2.26388 -0.00235 0.00000 -0.03660 -0.03641 2.22747 A23 1.97478 0.00161 0.00000 0.02146 0.02097 1.99576 A24 1.90431 -0.00096 0.00000 -0.00065 -0.00089 1.90342 A25 1.87239 -0.00033 0.00000 -0.00659 -0.00657 1.86581 A26 1.53739 0.00144 0.00000 0.00824 0.00774 1.54513 A27 1.81096 0.00234 0.00000 0.03137 0.03129 1.84225 A28 2.26367 -0.00235 0.00000 -0.03645 -0.03627 2.22739 A29 1.90426 -0.00096 0.00000 -0.00061 -0.00085 1.90341 A30 1.97474 0.00161 0.00000 0.02147 0.02099 1.99572 A31 1.92197 -0.00001 0.00000 -0.00739 -0.00714 1.91483 A32 1.87861 0.00009 0.00000 -0.00034 -0.00038 1.87823 A33 1.96757 -0.00039 0.00000 -0.00012 -0.00031 1.96726 A34 1.84413 -0.00013 0.00000 -0.00040 -0.00046 1.84367 A35 1.93719 0.00030 0.00000 0.01026 0.01013 1.94731 A36 1.90928 0.00015 0.00000 -0.00234 -0.00218 1.90710 A37 2.15153 0.00000 0.00000 0.00507 0.00489 2.15642 A38 1.96755 -0.00039 0.00000 -0.00013 -0.00031 1.96724 A39 1.92194 -0.00001 0.00000 -0.00740 -0.00716 1.91479 A40 1.87867 0.00009 0.00000 -0.00034 -0.00038 1.87829 A41 1.93719 0.00030 0.00000 0.01027 0.01014 1.94733 A42 1.90928 0.00015 0.00000 -0.00235 -0.00218 1.90710 A43 1.84410 -0.00013 0.00000 -0.00038 -0.00044 1.84366 A44 2.15149 0.00000 0.00000 0.00508 0.00491 2.15640 A45 1.87000 0.00008 0.00000 -0.00301 -0.00316 1.86684 A46 1.87000 0.00008 0.00000 -0.00301 -0.00316 1.86684 A47 1.87259 0.00166 0.00000 0.00327 0.00294 1.87553 A48 1.90587 0.00048 0.00000 0.01019 0.01011 1.91598 A49 1.90546 -0.00011 0.00000 0.01089 0.01094 1.91640 A50 1.90586 0.00048 0.00000 0.01019 0.01011 1.91597 A51 1.90544 -0.00011 0.00000 0.01090 0.01095 1.91640 A52 1.96629 -0.00221 0.00000 -0.04333 -0.04330 1.92299 A53 1.06652 -0.00019 0.00000 -0.00781 -0.00789 1.05863 A54 1.81112 -0.00015 0.00000 -0.00276 -0.00275 1.80837 A55 1.81092 -0.00015 0.00000 -0.00273 -0.00272 1.80820 D1 -1.14840 0.00144 0.00000 0.00814 0.00825 -1.14015 D2 -2.96548 -0.00042 0.00000 -0.02225 -0.02196 -2.98744 D3 0.60657 0.00163 0.00000 -0.00754 -0.00742 0.59915 D4 1.78807 0.00026 0.00000 -0.02886 -0.02885 1.75922 D5 -0.02901 -0.00160 0.00000 -0.05924 -0.05906 -0.08806 D6 -2.74015 0.00045 0.00000 -0.04454 -0.04452 -2.78467 D7 0.00010 0.00000 0.00000 -0.00006 -0.00006 0.00004 D8 2.93787 -0.00118 0.00000 -0.03717 -0.03733 2.90054 D9 -2.93775 0.00118 0.00000 0.03706 0.03722 -2.90053 D10 0.00002 0.00000 0.00000 -0.00005 -0.00005 -0.00002 D11 -1.29062 0.00100 0.00000 0.02572 0.02576 -1.26486 D12 0.99960 -0.00104 0.00000 -0.01174 -0.01160 0.98801 D13 3.01388 -0.00118 0.00000 -0.00073 -0.00081 3.01307 D14 0.83634 0.00107 0.00000 0.02330 0.02354 0.85988 D15 3.12656 -0.00097 0.00000 -0.01415 -0.01382 3.11274 D16 -1.14235 -0.00111 0.00000 -0.00314 -0.00303 -1.14538 D17 2.87228 0.00103 0.00000 0.02581 0.02595 2.89823 D18 -1.12068 -0.00101 0.00000 -0.01164 -0.01141 -1.13209 D19 0.89359 -0.00115 0.00000 -0.00063 -0.00062 0.89297 D20 -0.57548 -0.00147 0.00000 0.00827 0.00814 -0.56734 D21 -2.74932 -0.00157 0.00000 0.00055 0.00056 -2.74876 D22 1.53168 -0.00147 0.00000 0.00502 0.00497 1.53666 D23 1.20038 0.00110 0.00000 0.01961 0.01939 1.21977 D24 -0.97347 0.00100 0.00000 0.01189 0.01181 -0.96165 D25 -2.97565 0.00111 0.00000 0.01637 0.01622 -2.95942 D26 2.97780 0.00069 0.00000 0.02619 0.02618 3.00397 D27 0.80396 0.00059 0.00000 0.01847 0.01859 0.82255 D28 -1.19822 0.00070 0.00000 0.02295 0.02301 -1.17522 D29 1.14861 -0.00144 0.00000 -0.00819 -0.00830 1.14030 D30 -1.78779 -0.00026 0.00000 0.02879 0.02878 -1.75901 D31 2.96570 0.00042 0.00000 0.02210 0.02181 2.98751 D32 0.02931 0.00160 0.00000 0.05908 0.05890 0.08820 D33 -0.60687 -0.00163 0.00000 0.00768 0.00756 -0.59931 D34 2.73992 -0.00045 0.00000 0.04466 0.04464 2.78456 D35 -0.99985 0.00104 0.00000 0.01179 0.01165 -0.98820 D36 1.29033 -0.00100 0.00000 -0.02562 -0.02567 1.26466 D37 -3.01414 0.00118 0.00000 0.00079 0.00087 -3.01327 D38 -3.12682 0.00097 0.00000 0.01421 0.01388 -3.11294 D39 -0.83664 -0.00107 0.00000 -0.02320 -0.02344 -0.86007 D40 1.14208 0.00111 0.00000 0.00321 0.00310 1.14518 D41 1.12041 0.00101 0.00000 0.01171 0.01147 1.13188 D42 -2.87260 -0.00103 0.00000 -0.02570 -0.02584 -2.89844 D43 -0.89388 0.00115 0.00000 0.00071 0.00069 -0.89318 D44 2.74992 0.00157 0.00000 -0.00074 -0.00075 2.74917 D45 -1.53107 0.00147 0.00000 -0.00522 -0.00518 -1.53625 D46 0.57606 0.00147 0.00000 -0.00846 -0.00834 0.56772 D47 0.97365 -0.00100 0.00000 -0.01191 -0.01183 0.96182 D48 2.97584 -0.00111 0.00000 -0.01640 -0.01625 2.95959 D49 -1.20022 -0.00110 0.00000 -0.01963 -0.01941 -1.21963 D50 -0.80386 -0.00059 0.00000 -0.01838 -0.01851 -0.82237 D51 1.19834 -0.00070 0.00000 -0.02287 -0.02293 1.17540 D52 -2.97772 -0.00069 0.00000 -0.02610 -0.02609 -3.00382 D53 0.00012 0.00000 0.00000 -0.00003 -0.00003 0.00009 D54 -1.78510 -0.00053 0.00000 0.01273 0.01270 -1.77241 D55 1.95142 0.00209 0.00000 0.03277 0.03259 1.98400 D56 1.78476 0.00053 0.00000 -0.01247 -0.01244 1.77232 D57 -0.00046 0.00000 0.00000 0.00029 0.00029 -0.00017 D58 -2.54713 0.00262 0.00000 0.02033 0.02018 -2.52694 D59 -1.95115 -0.00209 0.00000 -0.03289 -0.03271 -1.98386 D60 2.54682 -0.00262 0.00000 -0.02012 -0.01998 2.52683 D61 0.00015 0.00000 0.00000 -0.00009 -0.00009 0.00006 D62 -1.94282 0.00021 0.00000 0.01923 0.01916 -1.92366 D63 2.70258 -0.00289 0.00000 -0.01007 -0.01059 2.69199 D64 0.04853 0.00057 0.00000 0.02693 0.02695 0.07548 D65 1.94281 -0.00021 0.00000 -0.01922 -0.01914 1.92366 D66 -0.04877 -0.00057 0.00000 -0.02679 -0.02680 -0.07558 D67 -2.70225 0.00289 0.00000 0.00987 0.01038 -2.69187 D68 -1.74689 -0.00017 0.00000 -0.02742 -0.02746 -1.77435 D69 2.51232 -0.00020 0.00000 -0.02319 -0.02329 2.48903 D70 0.44435 -0.00046 0.00000 -0.02557 -0.02579 0.41855 D71 -0.00033 0.00000 0.00000 0.00010 0.00010 -0.00023 D72 2.16513 -0.00007 0.00000 -0.00188 -0.00179 2.16334 D73 -2.08990 0.00004 0.00000 0.00222 0.00227 -2.08763 D74 -2.16584 0.00007 0.00000 0.00207 0.00198 -2.16385 D75 -0.00038 0.00000 0.00000 0.00009 0.00009 -0.00029 D76 2.02778 0.00011 0.00000 0.00419 0.00415 2.03193 D77 2.08917 -0.00004 0.00000 -0.00201 -0.00205 2.08711 D78 -2.02856 -0.00011 0.00000 -0.00399 -0.00394 -2.03250 D79 -0.00040 0.00000 0.00000 0.00011 0.00011 -0.00029 D80 -0.48460 0.00060 0.00000 0.03151 0.03150 -0.45310 D81 1.23114 0.00048 0.00000 0.02850 0.02850 1.25963 D82 1.74752 0.00017 0.00000 0.02724 0.02727 1.77479 D83 -0.44368 0.00046 0.00000 0.02539 0.02562 -0.41807 D84 -2.51166 0.00020 0.00000 0.02300 0.02311 -2.48855 D85 0.48430 -0.00060 0.00000 -0.03143 -0.03142 0.45288 D86 -1.23178 -0.00048 0.00000 -0.02837 -0.02837 -1.26014 D87 0.07765 0.00102 0.00000 0.04306 0.04323 0.12087 D88 2.14122 0.00278 0.00000 0.06252 0.06258 2.20380 D89 -1.98521 0.00028 0.00000 0.02239 0.02241 -1.96281 D90 -0.07756 -0.00102 0.00000 -0.04311 -0.04328 -0.12084 D91 -2.14114 -0.00278 0.00000 -0.06257 -0.06263 -2.20377 D92 1.98532 -0.00028 0.00000 -0.02245 -0.02247 1.96284 D93 0.47033 0.00106 0.00000 0.01261 0.01265 0.48298 D94 1.57194 0.00082 0.00000 0.00366 0.00363 1.57557 D95 -1.57182 -0.00082 0.00000 -0.00369 -0.00366 -1.57549 D96 -0.47022 -0.00106 0.00000 -0.01264 -0.01268 -0.48290 D97 2.59086 0.00012 0.00000 0.00445 0.00448 2.59535 D98 -2.59071 -0.00012 0.00000 -0.00450 -0.00454 -2.59525 Item Value Threshold Converged? Maximum Force 0.005757 0.000450 NO RMS Force 0.001409 0.000300 NO Maximum Displacement 0.117951 0.001800 NO RMS Displacement 0.027493 0.001200 NO Predicted change in Energy=-1.625762D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.631494 -0.178936 0.044044 2 6 0 -0.690073 -0.839908 0.817344 3 6 0 -0.689422 1.888093 0.818281 4 6 0 -1.631183 1.228118 0.044535 5 6 0 1.211608 -0.169573 -0.300318 6 1 0 0.935155 -0.826731 -1.107516 7 6 0 1.211699 1.218173 -0.299813 8 1 0 0.935452 1.875893 -1.106627 9 1 0 -0.580706 2.967119 0.719069 10 1 0 -0.581815 -1.918904 0.717305 11 6 0 -0.240794 1.302644 2.141192 12 1 0 0.742344 1.705264 2.409066 13 1 0 -0.930399 1.665058 2.916161 14 6 0 -0.240993 -0.255610 2.140600 15 1 0 0.742112 -0.658701 2.407886 16 1 0 -0.930469 -0.618439 2.915492 17 8 0 2.278153 1.672459 0.471612 18 8 0 2.277943 -0.624577 0.470825 19 1 0 -2.196579 1.769248 -0.711648 20 1 0 -2.197149 -0.719285 -0.712504 21 6 0 2.895549 0.523695 1.044727 22 1 0 3.969184 0.523673 0.812038 23 1 0 2.743704 0.523335 2.131956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386055 0.000000 3 C 2.399906 2.728001 0.000000 4 C 1.407054 2.399928 1.386061 0.000000 5 C 2.863897 2.305410 3.016483 3.186523 0.000000 6 H 2.886766 2.519251 3.703811 3.483636 1.076964 7 C 3.186518 3.016699 2.305035 2.863678 1.387746 8 H 3.483616 3.703994 2.519054 2.886590 2.215925 9 H 3.384889 3.809865 1.089018 2.140706 3.753715 10 H 2.140699 1.089018 3.809855 3.384899 2.704087 11 C 2.920129 2.558311 1.514632 2.516885 3.199667 12 H 3.844300 3.326154 2.148017 3.384126 3.328060 13 H 3.484380 3.276834 2.123421 2.988018 4.277827 14 C 2.516926 1.514623 2.558335 2.920200 2.841749 15 H 3.384070 2.147979 3.326002 3.844223 2.791782 16 H 2.988279 2.123455 3.277056 3.484705 3.889911 17 O 4.346932 3.904086 2.995526 3.957618 2.264172 18 O 3.957832 2.995925 3.903778 4.346892 1.392394 19 H 2.164674 3.378620 2.150890 1.088258 3.942583 20 H 1.088259 2.150875 3.378604 2.164672 3.477313 21 C 4.689262 3.842890 3.842509 4.689127 2.263940 22 H 5.696584 4.854695 4.854306 5.696440 3.053220 23 H 4.898460 3.921411 3.921053 4.898335 2.956923 6 7 8 9 10 6 H 0.000000 7 C 2.215963 0.000000 8 H 2.702624 1.076967 0.000000 9 H 4.475214 2.703636 2.612025 0.000000 10 H 2.612281 3.753994 4.475412 4.886023 0.000000 11 C 4.058472 2.841720 3.501499 2.215503 3.538661 12 H 4.337571 2.792056 3.525124 2.489744 4.213081 13 H 5.087168 3.889830 4.439446 2.577763 4.219154 14 C 3.501395 3.199682 4.058548 3.538663 2.215509 15 H 3.524706 3.327882 4.337436 4.212899 2.489771 16 H 4.439429 4.277874 5.087317 4.219340 2.577750 17 O 3.247036 1.392407 2.082083 3.148087 4.597573 18 O 2.082092 2.264174 3.246996 4.597148 3.148691 19 H 4.087001 3.477017 3.158639 2.468378 4.272216 20 H 3.158941 3.942626 4.086988 4.272220 2.468348 21 C 3.209197 2.263943 3.209166 4.261540 4.262107 22 H 3.835833 3.053239 3.835793 5.165324 5.165923 23 H 3.948127 2.956913 3.948114 4.361195 4.361748 11 12 13 14 15 11 C 0.000000 12 H 1.095637 0.000000 13 H 1.098852 1.748380 0.000000 14 C 1.558253 2.209989 2.183057 0.000000 15 H 2.210001 2.363966 2.907833 1.095637 0.000000 16 H 2.183060 2.907640 2.283497 1.098853 1.748374 17 O 3.044561 2.472552 4.033693 3.584560 3.397483 18 O 3.584458 3.397499 4.638486 3.044557 2.472275 19 H 3.490202 4.287215 3.843835 4.007453 4.925681 20 H 4.007381 4.925775 4.522937 3.490235 4.287162 21 C 3.412572 2.809594 4.409406 3.412646 2.809547 22 H 4.483008 3.789347 5.453073 4.483074 3.789292 23 H 3.084580 2.340766 3.926518 3.084679 2.340880 16 17 18 19 20 16 H 0.000000 17 O 4.638536 0.000000 18 O 4.033651 2.297036 0.000000 19 H 4.523298 4.629546 5.210565 0.000000 20 H 3.844086 5.210652 4.629869 2.488534 0.000000 21 C 4.409382 1.424535 1.424545 5.528655 5.528873 22 H 5.453030 2.072483 2.072487 6.472226 6.472468 23 H 3.926465 2.072188 2.072194 5.834790 5.834988 21 22 23 21 C 0.000000 22 H 1.098561 0.000000 23 H 1.097781 1.801106 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.103695 -0.703205 -0.716592 2 6 0 -1.183765 -1.364004 0.082297 3 6 0 -1.183311 1.363996 0.082859 4 6 0 -2.103486 0.703849 -0.716296 5 6 0 0.747772 -0.693701 -0.982959 6 1 0 0.493571 -1.350993 -1.797330 7 6 0 0.747761 0.694045 -0.982650 8 1 0 0.493674 1.351631 -1.796823 9 1 0 -1.071987 2.443016 -0.013494 10 1 0 -1.072740 -2.443007 -0.014584 11 6 0 -0.771047 0.778766 1.417645 12 1 0 0.204360 1.181490 1.712287 13 1 0 -1.481642 1.141244 2.173384 14 6 0 -0.771133 -0.779488 1.417272 15 1 0 0.204309 -1.182476 1.711441 16 1 0 -1.481550 -1.142253 2.173041 17 8 0 1.792658 1.148512 -0.182372 18 8 0 1.792614 -1.148524 -0.182834 19 1 0 -2.647993 1.244834 -1.487758 20 1 0 -2.648383 -1.243700 -1.488271 21 6 0 2.394199 -0.000130 0.407603 22 1 0 3.473804 -0.000112 0.204407 23 1 0 2.212633 -0.000345 1.490265 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9097688 1.0248026 0.9593854 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 652.1179516412 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.01D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jed15\3rd Year Computational\JMOL MO opt\jed15- exo TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.000063 0.005306 -0.000018 Ang= 0.61 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.488546545 A.U. after 13 cycles NFock= 13 Conv=0.35D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001319290 0.000250717 -0.000000286 2 6 0.000989191 -0.000056621 -0.000513609 3 6 0.000989801 0.000059901 -0.000511915 4 6 -0.001323466 -0.000252137 -0.000002371 5 6 -0.000532462 -0.001380999 0.001107683 6 1 0.000290527 0.000357272 -0.000551952 7 6 -0.000533720 0.001379910 0.001109038 8 1 0.000290637 -0.000356501 -0.000552877 9 1 -0.000296930 0.000081879 0.000328652 10 1 -0.000295641 -0.000081770 0.000328507 11 6 -0.000469983 -0.000036585 0.000448827 12 1 -0.000233008 0.000224338 -0.000410218 13 1 0.000005288 -0.000012875 0.000042031 14 6 -0.000470193 0.000035273 0.000446888 15 1 -0.000232583 -0.000222928 -0.000407963 16 1 0.000004059 0.000012821 0.000041316 17 8 0.001353923 -0.000041814 -0.000357061 18 8 0.001351109 0.000041521 -0.000356702 19 1 -0.000001809 -0.000009003 -0.000053501 20 1 -0.000001555 0.000008919 -0.000053607 21 6 0.000131912 0.000000123 -0.000641342 22 1 0.000049578 -0.000000331 0.000215700 23 1 0.000254617 -0.000001109 0.000344761 ------------------------------------------------------------------- Cartesian Forces: Max 0.001380999 RMS 0.000543227 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001014543 RMS 0.000249092 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.04111 0.00052 0.00057 0.00209 0.00369 Eigenvalues --- 0.00736 0.01368 0.01421 0.01492 0.01528 Eigenvalues --- 0.01782 0.01977 0.02290 0.02353 0.02509 Eigenvalues --- 0.02902 0.03107 0.03311 0.03319 0.03725 Eigenvalues --- 0.04127 0.04286 0.04727 0.05037 0.05276 Eigenvalues --- 0.05293 0.05448 0.05470 0.06221 0.06463 Eigenvalues --- 0.08232 0.08348 0.08869 0.09356 0.11190 Eigenvalues --- 0.11771 0.12154 0.12716 0.15483 0.16226 Eigenvalues --- 0.16912 0.18889 0.23043 0.23905 0.25520 Eigenvalues --- 0.26043 0.27574 0.28250 0.29813 0.30386 Eigenvalues --- 0.30983 0.32069 0.33289 0.33977 0.35163 Eigenvalues --- 0.35184 0.36041 0.36144 0.38802 0.38924 Eigenvalues --- 0.40705 0.40977 0.43199 Eigenvectors required to have negative eigenvalues: R8 R4 D58 D60 D67 1 0.55816 0.55798 -0.18000 0.17997 -0.14544 D63 R13 D56 D54 D33 1 0.14544 -0.13256 -0.11202 0.11201 0.10535 RFO step: Lambda0=3.109535313D-06 Lambda=-2.24124639D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00857977 RMS(Int)= 0.00007694 Iteration 2 RMS(Cart)= 0.00006888 RMS(Int)= 0.00004370 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004370 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61927 0.00101 0.00000 0.00048 0.00048 2.61974 R2 2.65895 -0.00009 0.00000 0.00189 0.00189 2.66083 R3 2.05651 0.00003 0.00000 0.00010 0.00010 2.05661 R4 4.35659 0.00064 0.00000 0.02297 0.02299 4.37959 R5 2.05795 0.00002 0.00000 0.00010 0.00010 2.05805 R6 2.86222 0.00009 0.00000 0.00076 0.00072 2.86295 R7 2.61928 0.00101 0.00000 0.00045 0.00044 2.61972 R8 4.35588 0.00064 0.00000 0.02390 0.02393 4.37981 R9 2.05795 0.00002 0.00000 0.00010 0.00010 2.05805 R10 2.86224 0.00009 0.00000 0.00072 0.00069 2.86293 R11 2.05651 0.00003 0.00000 0.00010 0.00010 2.05661 R12 2.03517 0.00012 0.00000 0.00059 0.00059 2.03575 R13 2.62246 0.00089 0.00000 0.00197 0.00205 2.62451 R14 2.63124 0.00053 0.00000 0.00107 0.00113 2.63238 R15 2.03517 0.00012 0.00000 0.00057 0.00057 2.03574 R16 2.63127 0.00053 0.00000 0.00100 0.00106 2.63233 R17 2.07045 0.00016 0.00000 -0.00019 -0.00024 2.07021 R18 2.07653 0.00002 0.00000 0.00013 0.00013 2.07666 R19 2.94467 -0.00003 0.00000 0.00036 0.00032 2.94500 R20 4.42341 0.00052 0.00000 -0.00015 -0.00016 4.42324 R21 2.07045 0.00016 0.00000 -0.00020 -0.00025 2.07021 R22 2.07653 0.00002 0.00000 0.00012 0.00012 2.07665 R23 4.42362 0.00052 0.00000 -0.00026 -0.00028 4.42334 R24 2.69198 -0.00013 0.00000 0.00081 0.00078 2.69276 R25 2.69200 -0.00013 0.00000 0.00078 0.00075 2.69275 R26 2.07598 0.00000 0.00000 -0.00088 -0.00088 2.07510 R27 2.07451 0.00027 0.00000 0.00176 0.00179 2.07629 A1 2.06750 -0.00010 0.00000 0.00023 0.00023 2.06773 A2 2.09915 0.00007 0.00000 0.00011 0.00011 2.09926 A3 2.09080 0.00001 0.00000 -0.00064 -0.00064 2.09016 A4 1.72251 0.00058 0.00000 0.00448 0.00449 1.72700 A5 2.08146 -0.00005 0.00000 -0.00066 -0.00070 2.08075 A6 2.10000 -0.00011 0.00000 -0.00067 -0.00067 2.09932 A7 1.73306 0.00002 0.00000 0.00626 0.00626 1.73932 A8 1.63765 -0.00025 0.00000 -0.00348 -0.00350 1.63415 A9 2.01862 0.00000 0.00000 -0.00185 -0.00184 2.01678 A10 1.72260 0.00058 0.00000 0.00431 0.00433 1.72693 A11 2.08146 -0.00005 0.00000 -0.00065 -0.00069 2.08077 A12 2.09992 -0.00011 0.00000 -0.00056 -0.00057 2.09936 A13 1.73295 0.00002 0.00000 0.00631 0.00631 1.73925 A14 1.63788 -0.00025 0.00000 -0.00374 -0.00375 1.63413 A15 2.01860 0.00000 0.00000 -0.00180 -0.00179 2.01680 A16 2.06746 -0.00010 0.00000 0.00029 0.00029 2.06775 A17 2.09080 0.00001 0.00000 -0.00065 -0.00065 2.09016 A18 2.09917 0.00008 0.00000 0.00008 0.00008 2.09925 A19 1.54499 0.00016 0.00000 0.00011 0.00007 1.54506 A20 1.86570 -0.00010 0.00000 -0.00135 -0.00136 1.86434 A21 1.84232 0.00054 0.00000 0.01950 0.01953 1.86186 A22 2.22747 -0.00024 0.00000 -0.00802 -0.00802 2.21945 A23 1.99576 0.00010 0.00000 -0.00083 -0.00090 1.99486 A24 1.90342 -0.00017 0.00000 -0.00083 -0.00095 1.90247 A25 1.86581 -0.00010 0.00000 -0.00154 -0.00154 1.86427 A26 1.54513 0.00016 0.00000 -0.00016 -0.00020 1.54493 A27 1.84225 0.00054 0.00000 0.01950 0.01954 1.86179 A28 2.22739 -0.00024 0.00000 -0.00788 -0.00788 2.21952 A29 1.90341 -0.00017 0.00000 -0.00077 -0.00088 1.90252 A30 1.99572 0.00010 0.00000 -0.00076 -0.00082 1.99490 A31 1.91483 0.00000 0.00000 -0.00493 -0.00496 1.90987 A32 1.87823 -0.00003 0.00000 0.00162 0.00163 1.87987 A33 1.96726 0.00007 0.00000 0.00049 0.00049 1.96775 A34 1.84367 0.00003 0.00000 0.00026 0.00027 1.84395 A35 1.94731 -0.00006 0.00000 0.00254 0.00255 1.94986 A36 1.90710 0.00000 0.00000 0.00003 0.00002 1.90712 A37 2.15642 0.00021 0.00000 -0.00160 -0.00163 2.15479 A38 1.96724 0.00007 0.00000 0.00051 0.00051 1.96775 A39 1.91479 0.00000 0.00000 -0.00490 -0.00493 1.90986 A40 1.87829 -0.00003 0.00000 0.00155 0.00157 1.87986 A41 1.94733 -0.00006 0.00000 0.00253 0.00253 1.94986 A42 1.90710 0.00000 0.00000 0.00003 0.00002 1.90712 A43 1.84366 0.00003 0.00000 0.00028 0.00029 1.84396 A44 2.15640 0.00021 0.00000 -0.00163 -0.00165 2.15475 A45 1.86684 -0.00004 0.00000 -0.00116 -0.00138 1.86546 A46 1.86684 -0.00004 0.00000 -0.00115 -0.00137 1.86547 A47 1.87553 0.00038 0.00000 -0.00166 -0.00190 1.87363 A48 1.91598 -0.00005 0.00000 -0.00023 -0.00019 1.91579 A49 1.91640 -0.00023 0.00000 0.00259 0.00270 1.91910 A50 1.91597 -0.00005 0.00000 -0.00021 -0.00017 1.91580 A51 1.91640 -0.00023 0.00000 0.00260 0.00272 1.91911 A52 1.92299 0.00018 0.00000 -0.00303 -0.00310 1.91989 A53 1.05863 -0.00018 0.00000 0.00267 0.00266 1.06129 A54 1.80837 0.00013 0.00000 0.01429 0.01425 1.82262 A55 1.80820 0.00013 0.00000 0.01444 0.01440 1.82260 D1 -1.14015 0.00022 0.00000 0.00124 0.00125 -1.13891 D2 -2.98744 -0.00015 0.00000 -0.00880 -0.00880 -2.99624 D3 0.59915 0.00025 0.00000 -0.00029 -0.00030 0.59885 D4 1.75922 0.00012 0.00000 -0.00024 -0.00023 1.75899 D5 -0.08806 -0.00025 0.00000 -0.01028 -0.01027 -0.09834 D6 -2.78467 0.00015 0.00000 -0.00177 -0.00177 -2.78644 D7 0.00004 0.00000 0.00000 -0.00010 -0.00010 -0.00007 D8 2.90054 -0.00009 0.00000 -0.00135 -0.00135 2.89919 D9 -2.90053 0.00009 0.00000 0.00126 0.00126 -2.89927 D10 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D11 -1.26486 0.00010 0.00000 0.00709 0.00710 -1.25776 D12 0.98801 -0.00011 0.00000 -0.00171 -0.00171 0.98630 D13 3.01307 -0.00010 0.00000 0.00596 0.00594 3.01901 D14 0.85988 0.00022 0.00000 0.00944 0.00946 0.86934 D15 3.11274 0.00001 0.00000 0.00064 0.00066 3.11340 D16 -1.14538 0.00002 0.00000 0.00831 0.00831 -1.13707 D17 2.89823 0.00017 0.00000 0.00778 0.00779 2.90602 D18 -1.13209 -0.00004 0.00000 -0.00102 -0.00101 -1.13310 D19 0.89297 -0.00003 0.00000 0.00664 0.00664 0.89961 D20 -0.56734 -0.00029 0.00000 0.00013 0.00013 -0.56721 D21 -2.74876 -0.00025 0.00000 0.00019 0.00020 -2.74856 D22 1.53666 -0.00027 0.00000 0.00153 0.00153 1.53819 D23 1.21977 0.00022 0.00000 0.00312 0.00313 1.22290 D24 -0.96165 0.00025 0.00000 0.00318 0.00320 -0.95846 D25 -2.95942 0.00023 0.00000 0.00452 0.00453 -2.95489 D26 3.00397 0.00011 0.00000 0.00807 0.00807 3.01204 D27 0.82255 0.00014 0.00000 0.00813 0.00814 0.83069 D28 -1.17522 0.00012 0.00000 0.00947 0.00947 -1.16575 D29 1.14030 -0.00022 0.00000 -0.00134 -0.00135 1.13896 D30 -1.75901 -0.00012 0.00000 0.00002 0.00001 -1.75900 D31 2.98751 0.00015 0.00000 0.00866 0.00866 2.99617 D32 0.08820 0.00025 0.00000 0.01002 0.01002 0.09822 D33 -0.59931 -0.00025 0.00000 0.00057 0.00057 -0.59874 D34 2.78456 -0.00015 0.00000 0.00192 0.00193 2.78650 D35 -0.98820 0.00011 0.00000 0.00185 0.00185 -0.98635 D36 1.26466 -0.00010 0.00000 -0.00694 -0.00694 1.25772 D37 -3.01327 0.00010 0.00000 -0.00581 -0.00579 -3.01906 D38 -3.11294 -0.00001 0.00000 -0.00047 -0.00049 -3.11342 D39 -0.86007 -0.00022 0.00000 -0.00926 -0.00928 -0.86936 D40 1.14518 -0.00002 0.00000 -0.00813 -0.00813 1.13705 D41 1.13188 0.00004 0.00000 0.00119 0.00118 1.13307 D42 -2.89844 -0.00017 0.00000 -0.00759 -0.00761 -2.90605 D43 -0.89318 0.00003 0.00000 -0.00647 -0.00646 -0.89964 D44 2.74917 0.00025 0.00000 -0.00067 -0.00068 2.74848 D45 -1.53625 0.00027 0.00000 -0.00202 -0.00202 -1.53827 D46 0.56772 0.00029 0.00000 -0.00059 -0.00059 0.56712 D47 0.96182 -0.00025 0.00000 -0.00334 -0.00335 0.95847 D48 2.95959 -0.00023 0.00000 -0.00468 -0.00469 2.95490 D49 -1.21963 -0.00022 0.00000 -0.00325 -0.00327 -1.22289 D50 -0.82237 -0.00014 0.00000 -0.00822 -0.00823 -0.83060 D51 1.17540 -0.00012 0.00000 -0.00957 -0.00957 1.16584 D52 -3.00382 -0.00011 0.00000 -0.00814 -0.00814 -3.01196 D53 0.00009 0.00000 0.00000 -0.00006 -0.00006 0.00003 D54 -1.77241 -0.00001 0.00000 0.00514 0.00515 -1.76726 D55 1.98400 0.00049 0.00000 0.02146 0.02148 2.00548 D56 1.77232 0.00001 0.00000 -0.00481 -0.00482 1.76750 D57 -0.00017 0.00000 0.00000 0.00039 0.00039 0.00022 D58 -2.52694 0.00050 0.00000 0.01672 0.01672 -2.51023 D59 -1.98386 -0.00049 0.00000 -0.02164 -0.02165 -2.00551 D60 2.52683 -0.00050 0.00000 -0.01644 -0.01644 2.51039 D61 0.00006 0.00000 0.00000 -0.00012 -0.00012 -0.00006 D62 -1.92366 0.00006 0.00000 0.01623 0.01617 -1.90749 D63 2.69199 -0.00041 0.00000 0.00698 0.00694 2.69893 D64 0.07548 0.00013 0.00000 0.02416 0.02417 0.09965 D65 1.92366 -0.00006 0.00000 -0.01622 -0.01617 1.90750 D66 -0.07558 -0.00013 0.00000 -0.02397 -0.02398 -0.09956 D67 -2.69187 0.00041 0.00000 -0.00726 -0.00722 -2.69909 D68 -1.77435 -0.00016 0.00000 -0.00512 -0.00508 -1.77944 D69 2.48903 -0.00013 0.00000 -0.00476 -0.00474 2.48429 D70 0.41855 -0.00011 0.00000 -0.00632 -0.00629 0.41226 D71 -0.00023 0.00000 0.00000 0.00026 0.00026 0.00003 D72 2.16334 0.00000 0.00000 -0.00389 -0.00392 2.15942 D73 -2.08763 0.00000 0.00000 -0.00204 -0.00205 -2.08968 D74 -2.16385 0.00000 0.00000 0.00446 0.00449 -2.15936 D75 -0.00029 0.00000 0.00000 0.00031 0.00031 0.00003 D76 2.03193 0.00000 0.00000 0.00216 0.00217 2.03411 D77 2.08711 0.00000 0.00000 0.00263 0.00264 2.08976 D78 -2.03250 0.00000 0.00000 -0.00152 -0.00153 -2.03404 D79 -0.00029 0.00000 0.00000 0.00033 0.00033 0.00004 D80 -0.45310 0.00014 0.00000 0.00686 0.00684 -0.44626 D81 1.25963 0.00019 0.00000 0.01641 0.01642 1.27606 D82 1.77479 0.00015 0.00000 0.00465 0.00462 1.77941 D83 -0.41807 0.00011 0.00000 0.00581 0.00578 -0.41228 D84 -2.48855 0.00013 0.00000 0.00425 0.00423 -2.48432 D85 0.45288 -0.00014 0.00000 -0.00663 -0.00661 0.44627 D86 -1.26014 -0.00019 0.00000 -0.01593 -0.01594 -1.27609 D87 0.12087 0.00025 0.00000 0.03849 0.03851 0.15938 D88 2.20380 0.00038 0.00000 0.03713 0.03708 2.24088 D89 -1.96281 0.00043 0.00000 0.03488 0.03484 -1.92797 D90 -0.12084 -0.00025 0.00000 -0.03856 -0.03858 -0.15942 D91 -2.20377 -0.00038 0.00000 -0.03719 -0.03713 -2.24091 D92 1.96284 -0.00043 0.00000 -0.03496 -0.03492 1.92792 D93 0.48298 0.00017 0.00000 -0.00300 -0.00313 0.47985 D94 1.57557 0.00002 0.00000 0.00400 0.00400 1.57958 D95 -1.57549 -0.00002 0.00000 -0.00408 -0.00407 -1.57956 D96 -0.48290 -0.00017 0.00000 0.00292 0.00306 -0.47984 D97 2.59535 0.00007 0.00000 -0.00355 -0.00362 2.59173 D98 -2.59525 -0.00007 0.00000 0.00345 0.00351 -2.59174 Item Value Threshold Converged? Maximum Force 0.001015 0.000450 NO RMS Force 0.000249 0.000300 YES Maximum Displacement 0.043461 0.001800 NO RMS Displacement 0.008566 0.001200 NO Predicted change in Energy=-1.123802D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.638911 -0.179466 0.046446 2 6 0 -0.696546 -0.840788 0.818751 3 6 0 -0.696221 1.889077 0.819818 4 6 0 -1.638705 1.228587 0.046973 5 6 0 1.220046 -0.170136 -0.298417 6 1 0 0.940803 -0.820611 -1.110468 7 6 0 1.220267 1.218695 -0.297939 8 1 0 0.941066 1.869870 -1.109434 9 1 0 -0.594075 2.969257 0.725727 10 1 0 -0.594757 -1.920936 0.723894 11 6 0 -0.245984 1.302793 2.142231 12 1 0 0.737490 1.707956 2.404463 13 1 0 -0.932839 1.665250 2.919714 14 6 0 -0.246195 -0.255631 2.141634 15 1 0 0.737159 -0.661258 2.403582 16 1 0 -0.933178 -0.618500 2.918809 17 8 0 2.301151 1.671920 0.454812 18 8 0 2.300868 -0.624167 0.453985 19 1 0 -2.204179 1.769112 -0.709663 20 1 0 -2.204551 -0.719261 -0.710586 21 6 0 2.907235 0.523586 1.041723 22 1 0 3.984815 0.523537 0.830462 23 1 0 2.737068 0.523223 2.127191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386309 0.000000 3 C 2.401175 2.729866 0.000000 4 C 1.408053 2.401170 1.386295 0.000000 5 C 2.879697 2.317577 3.027026 3.201277 0.000000 6 H 2.899041 2.530455 3.707864 3.491810 1.077274 7 C 3.201305 3.026985 2.317696 2.879719 1.388831 8 H 3.491722 3.707741 2.530433 2.898921 2.212963 9 H 3.386379 3.812558 1.089071 2.140535 3.767717 10 H 2.140539 1.089071 3.812571 3.386375 2.721016 11 C 2.920557 2.559209 1.514997 2.516999 3.205546 12 H 3.843161 3.326716 2.144628 3.381398 3.326507 13 H 3.486715 3.278736 2.125006 2.990244 4.284847 14 C 2.516997 1.515007 2.559198 2.920546 2.847985 15 H 3.381409 2.144629 3.326725 3.843156 2.788400 16 H 2.990197 2.125006 3.278698 3.486681 3.897171 17 O 4.372469 3.928403 3.027313 3.985642 2.264799 18 O 3.985688 3.027288 3.928457 4.372481 1.392993 19 H 2.165222 3.379435 2.151195 1.088313 3.956655 20 H 1.088312 2.151213 3.379441 2.165222 3.492747 21 C 4.706623 3.859854 3.859883 4.706604 2.263588 22 H 5.721468 4.876133 4.876158 5.721445 3.065860 23 H 4.896168 3.919471 3.919471 4.896145 2.943752 6 7 8 9 10 6 H 0.000000 7 C 2.212932 0.000000 8 H 2.690481 1.077269 0.000000 9 H 4.482249 2.721065 2.633083 0.000000 10 H 2.633162 3.767723 4.482193 4.890193 0.000000 11 C 4.061694 2.848050 3.507704 2.214667 3.539174 12 H 4.334711 2.788445 3.523511 2.486383 4.215216 13 H 5.092386 3.897251 4.448306 2.574640 4.218608 14 C 3.507753 3.205568 4.061624 3.539169 2.214660 15 H 3.523551 3.326534 4.334683 4.215213 2.486391 16 H 4.448339 4.284866 5.092301 4.218602 2.574591 17 O 3.242430 1.392967 2.082278 3.184150 4.622478 18 O 2.082278 2.264780 3.242463 4.622471 3.184196 19 H 4.093680 3.492750 3.172150 2.468426 4.273379 20 H 3.172291 3.956681 4.093603 4.273381 2.468439 21 C 3.210240 2.263566 3.210261 4.282561 4.282598 22 H 3.852265 3.065821 3.852301 5.192182 5.192233 23 H 3.938895 2.943743 3.938886 4.363908 4.363968 11 12 13 14 15 11 C 0.000000 12 H 1.095510 0.000000 13 H 1.098919 1.748515 0.000000 14 C 1.558425 2.211875 2.183271 0.000000 15 H 2.211871 2.369214 2.909970 1.095507 0.000000 16 H 2.183273 2.909997 2.283751 1.098918 1.748517 17 O 3.077586 2.499495 4.066261 3.612450 3.418698 18 O 3.612452 3.418671 4.666702 3.077582 2.499498 19 H 3.490741 4.284266 3.847008 4.007890 4.924476 20 H 4.007898 4.924481 4.525728 3.490740 4.284281 21 C 3.429442 2.822691 4.424524 3.429446 2.822719 22 H 4.497515 3.798085 5.463681 4.497524 3.798120 23 H 3.083270 2.340680 3.924351 3.083291 2.340731 16 17 18 19 20 16 H 0.000000 17 O 4.666711 0.000000 18 O 4.066257 2.296087 0.000000 19 H 4.525698 4.654401 5.232333 0.000000 20 H 3.846953 5.232327 4.654468 2.488373 0.000000 21 C 4.424543 1.424946 1.424940 5.544838 5.544872 22 H 5.463708 2.072347 2.072351 6.498238 6.498279 23 H 3.924397 2.075182 2.075185 5.832315 5.832353 21 22 23 21 C 0.000000 22 H 1.098095 0.000000 23 H 1.098726 1.799550 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.110587 -0.704037 -0.723621 2 6 0 -1.194016 -1.364929 0.079480 3 6 0 -1.194063 1.364937 0.079483 4 6 0 -2.110573 0.704016 -0.723642 5 6 0 0.758154 -0.694450 -0.974396 6 1 0 0.505815 -1.345279 -1.794925 7 6 0 0.758187 0.694381 -0.974458 8 1 0 0.505710 1.345203 -1.794943 9 1 0 -1.089017 2.445094 -0.011628 10 1 0 -1.089032 -2.445099 -0.011557 11 6 0 -0.787433 0.779230 1.416201 12 1 0 0.186847 1.184629 1.710435 13 1 0 -1.499499 1.141895 2.170562 14 6 0 -0.787431 -0.779195 1.416211 15 1 0 0.186839 -1.184586 1.710477 16 1 0 -1.499525 -1.141856 2.170545 17 8 0 1.813707 1.148047 -0.186790 18 8 0 1.813736 -1.148040 -0.186722 19 1 0 -2.650956 1.244169 -1.498656 20 1 0 -2.650989 -1.244203 -1.498610 21 6 0 2.400328 0.000025 0.420163 22 1 0 3.484267 0.000041 0.244410 23 1 0 2.194600 0.000062 1.499457 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9093584 1.0139467 0.9497356 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.6374860254 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jed15\3rd Year Computational\JMOL MO opt\jed15- exo TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000125 0.002113 -0.000028 Ang= 0.24 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.488665583 A.U. after 11 cycles NFock= 11 Conv=0.57D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000044740 -0.000065011 0.000007091 2 6 -0.000356992 0.000048044 -0.000024497 3 6 -0.000349066 -0.000044178 -0.000027830 4 6 0.000036164 0.000063187 0.000006788 5 6 0.000289531 0.000244107 0.000050082 6 1 -0.000053216 -0.000006686 0.000047722 7 6 0.000276023 -0.000243491 0.000055289 8 1 -0.000049620 0.000006253 0.000044484 9 1 0.000033116 -0.000005834 0.000012467 10 1 0.000036056 0.000006300 0.000010168 11 6 0.000000536 -0.000014600 0.000017188 12 1 0.000009106 -0.000089600 0.000076172 13 1 -0.000023579 -0.000003072 -0.000048525 14 6 0.000000075 0.000013839 0.000014211 15 1 0.000010705 0.000089169 0.000077549 16 1 -0.000023782 0.000003172 -0.000048170 17 8 0.000165832 -0.000157340 0.000209988 18 8 0.000161185 0.000156962 0.000210869 19 1 -0.000016041 0.000007086 0.000024835 20 1 -0.000015592 -0.000007442 0.000024397 21 6 0.000090605 -0.000000204 -0.000599753 22 1 -0.000070441 -0.000000664 -0.000028846 23 1 -0.000195342 0.000000004 -0.000111681 ------------------------------------------------------------------- Cartesian Forces: Max 0.000599753 RMS 0.000132735 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000322330 RMS 0.000061864 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.04201 0.00052 0.00118 0.00208 0.00369 Eigenvalues --- 0.00705 0.01368 0.01400 0.01492 0.01500 Eigenvalues --- 0.01823 0.01977 0.02290 0.02364 0.02508 Eigenvalues --- 0.02904 0.03107 0.03306 0.03318 0.03725 Eigenvalues --- 0.04102 0.04285 0.04726 0.05029 0.05274 Eigenvalues --- 0.05284 0.05447 0.05484 0.06209 0.06462 Eigenvalues --- 0.08226 0.08326 0.08867 0.09323 0.11185 Eigenvalues --- 0.11770 0.12150 0.12713 0.15476 0.16218 Eigenvalues --- 0.16905 0.18875 0.22983 0.23902 0.25514 Eigenvalues --- 0.26024 0.27569 0.28223 0.29809 0.30386 Eigenvalues --- 0.30982 0.32065 0.33283 0.33971 0.35163 Eigenvalues --- 0.35184 0.36040 0.36144 0.38802 0.38924 Eigenvalues --- 0.40702 0.40970 0.43200 Eigenvectors required to have negative eigenvalues: R8 R4 D60 D58 D67 1 0.56358 0.56310 0.17304 -0.17299 -0.14704 D63 R13 D54 D56 D33 1 0.14699 -0.13292 0.11392 -0.11385 0.10523 RFO step: Lambda0=2.381348267D-06 Lambda=-7.95858247D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00186170 RMS(Int)= 0.00000310 Iteration 2 RMS(Cart)= 0.00000253 RMS(Int)= 0.00000166 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000166 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61974 -0.00006 0.00000 0.00039 0.00039 2.62013 R2 2.66083 0.00001 0.00000 -0.00050 -0.00050 2.66034 R3 2.05661 -0.00001 0.00000 -0.00002 -0.00002 2.05659 R4 4.37959 0.00024 0.00000 -0.00181 -0.00181 4.37777 R5 2.05805 0.00000 0.00000 0.00001 0.00001 2.05806 R6 2.86295 -0.00004 0.00000 0.00024 0.00024 2.86319 R7 2.61972 -0.00006 0.00000 0.00046 0.00046 2.62018 R8 4.37981 0.00024 0.00000 -0.00295 -0.00295 4.37686 R9 2.05805 0.00000 0.00000 0.00001 0.00001 2.05806 R10 2.86293 -0.00004 0.00000 0.00030 0.00030 2.86323 R11 2.05661 -0.00001 0.00000 -0.00003 -0.00003 2.05659 R12 2.03575 -0.00002 0.00000 0.00001 0.00001 2.03576 R13 2.62451 -0.00016 0.00000 0.00068 0.00068 2.62519 R14 2.63238 -0.00001 0.00000 -0.00024 -0.00024 2.63214 R15 2.03574 -0.00002 0.00000 0.00004 0.00004 2.03578 R16 2.63233 -0.00001 0.00000 -0.00010 -0.00010 2.63223 R17 2.07021 0.00002 0.00000 0.00002 0.00002 2.07023 R18 2.07666 -0.00002 0.00000 -0.00008 -0.00008 2.07658 R19 2.94500 -0.00014 0.00000 -0.00043 -0.00044 2.94456 R20 4.42324 0.00003 0.00000 0.01171 0.01172 4.43496 R21 2.07021 0.00002 0.00000 0.00004 0.00004 2.07025 R22 2.07665 -0.00002 0.00000 -0.00007 -0.00007 2.07658 R23 4.42334 0.00003 0.00000 0.01165 0.01165 4.43499 R24 2.69276 -0.00032 0.00000 -0.00114 -0.00114 2.69162 R25 2.69275 -0.00032 0.00000 -0.00110 -0.00110 2.69164 R26 2.07510 -0.00006 0.00000 -0.00017 -0.00017 2.07493 R27 2.07629 0.00007 0.00000 -0.00014 -0.00014 2.07615 A1 2.06773 -0.00002 0.00000 -0.00018 -0.00018 2.06755 A2 2.09926 0.00001 0.00000 0.00007 0.00007 2.09933 A3 2.09016 0.00002 0.00000 0.00029 0.00029 2.09045 A4 1.72700 0.00007 0.00000 0.00033 0.00033 1.72733 A5 2.08075 -0.00001 0.00000 -0.00002 -0.00002 2.08073 A6 2.09932 0.00002 0.00000 -0.00026 -0.00026 2.09906 A7 1.73932 -0.00002 0.00000 0.00044 0.00044 1.73976 A8 1.63415 -0.00006 0.00000 0.00073 0.00073 1.63489 A9 2.01678 -0.00001 0.00000 -0.00037 -0.00037 2.01641 A10 1.72693 0.00007 0.00000 0.00058 0.00058 1.72751 A11 2.08077 -0.00001 0.00000 -0.00007 -0.00007 2.08070 A12 2.09936 0.00002 0.00000 -0.00038 -0.00038 2.09897 A13 1.73925 -0.00002 0.00000 0.00049 0.00049 1.73975 A14 1.63413 -0.00007 0.00000 0.00095 0.00095 1.63508 A15 2.01680 -0.00001 0.00000 -0.00044 -0.00044 2.01637 A16 2.06775 -0.00002 0.00000 -0.00026 -0.00026 2.06749 A17 2.09016 0.00002 0.00000 0.00030 0.00030 2.09046 A18 2.09925 0.00001 0.00000 0.00011 0.00011 2.09936 A19 1.54506 -0.00007 0.00000 -0.00052 -0.00052 1.54454 A20 1.86434 -0.00002 0.00000 -0.00018 -0.00018 1.86415 A21 1.86186 0.00011 0.00000 0.00295 0.00295 1.86480 A22 2.21945 0.00003 0.00000 -0.00091 -0.00091 2.21854 A23 1.99486 -0.00001 0.00000 -0.00008 -0.00009 1.99478 A24 1.90247 -0.00002 0.00000 -0.00019 -0.00019 1.90228 A25 1.86427 -0.00001 0.00000 0.00009 0.00009 1.86436 A26 1.54493 -0.00007 0.00000 -0.00011 -0.00011 1.54482 A27 1.86179 0.00011 0.00000 0.00305 0.00305 1.86484 A28 2.21952 0.00003 0.00000 -0.00112 -0.00112 2.21840 A29 1.90252 -0.00002 0.00000 -0.00033 -0.00033 1.90219 A30 1.99490 -0.00001 0.00000 -0.00022 -0.00022 1.99468 A31 1.90987 0.00000 0.00000 0.00061 0.00061 1.91048 A32 1.87987 -0.00001 0.00000 -0.00022 -0.00022 1.87964 A33 1.96775 0.00000 0.00000 -0.00016 -0.00016 1.96759 A34 1.84395 0.00003 0.00000 0.00038 0.00038 1.84433 A35 1.94986 -0.00001 0.00000 -0.00082 -0.00083 1.94904 A36 1.90712 -0.00001 0.00000 0.00027 0.00027 1.90739 A37 2.15479 0.00002 0.00000 0.00103 0.00102 2.15581 A38 1.96775 0.00000 0.00000 -0.00017 -0.00017 1.96758 A39 1.90986 0.00000 0.00000 0.00062 0.00062 1.91048 A40 1.87986 -0.00001 0.00000 -0.00019 -0.00019 1.87967 A41 1.94986 -0.00001 0.00000 -0.00082 -0.00082 1.94904 A42 1.90712 -0.00001 0.00000 0.00026 0.00026 1.90738 A43 1.84396 0.00003 0.00000 0.00035 0.00035 1.84431 A44 2.15475 0.00002 0.00000 0.00109 0.00108 2.15583 A45 1.86546 -0.00006 0.00000 0.00000 0.00000 1.86546 A46 1.86547 -0.00006 0.00000 -0.00002 -0.00002 1.86545 A47 1.87363 0.00017 0.00000 0.00068 0.00068 1.87431 A48 1.91579 -0.00001 0.00000 0.00039 0.00039 1.91618 A49 1.91910 -0.00013 0.00000 -0.00109 -0.00109 1.91801 A50 1.91580 -0.00001 0.00000 0.00036 0.00036 1.91616 A51 1.91911 -0.00013 0.00000 -0.00114 -0.00114 1.91798 A52 1.91989 0.00011 0.00000 0.00079 0.00079 1.92068 A53 1.06129 -0.00005 0.00000 -0.00403 -0.00403 1.05726 A54 1.82262 0.00011 0.00000 0.00109 0.00108 1.82370 A55 1.82260 0.00011 0.00000 0.00108 0.00107 1.82367 D1 -1.13891 0.00002 0.00000 0.00016 0.00016 -1.13875 D2 -2.99624 0.00000 0.00000 -0.00057 -0.00057 -2.99680 D3 0.59885 -0.00001 0.00000 0.00116 0.00116 0.60001 D4 1.75899 0.00003 0.00000 0.00102 0.00102 1.76002 D5 -0.09834 0.00001 0.00000 0.00030 0.00030 -0.09804 D6 -2.78644 0.00000 0.00000 0.00203 0.00203 -2.78441 D7 -0.00007 0.00000 0.00000 0.00018 0.00018 0.00011 D8 2.89919 0.00001 0.00000 0.00084 0.00084 2.90003 D9 -2.89927 -0.00001 0.00000 -0.00065 -0.00065 -2.89992 D10 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D11 -1.25776 0.00000 0.00000 0.00125 0.00125 -1.25651 D12 0.98630 0.00000 0.00000 0.00005 0.00005 0.98635 D13 3.01901 0.00002 0.00000 0.00118 0.00118 3.02020 D14 0.86934 0.00001 0.00000 0.00146 0.00146 0.87080 D15 3.11340 0.00001 0.00000 0.00026 0.00026 3.11365 D16 -1.13707 0.00003 0.00000 0.00138 0.00139 -1.13569 D17 2.90602 -0.00002 0.00000 0.00130 0.00130 2.90733 D18 -1.13310 -0.00002 0.00000 0.00010 0.00010 -1.13300 D19 0.89961 0.00000 0.00000 0.00123 0.00123 0.90085 D20 -0.56721 0.00000 0.00000 -0.00107 -0.00107 -0.56828 D21 -2.74856 0.00001 0.00000 -0.00035 -0.00034 -2.74891 D22 1.53819 -0.00002 0.00000 -0.00098 -0.00098 1.53721 D23 1.22290 0.00005 0.00000 -0.00028 -0.00028 1.22262 D24 -0.95846 0.00006 0.00000 0.00044 0.00044 -0.95801 D25 -2.95489 0.00003 0.00000 -0.00019 -0.00019 -2.95508 D26 3.01204 -0.00001 0.00000 0.00051 0.00051 3.01256 D27 0.83069 0.00001 0.00000 0.00124 0.00124 0.83193 D28 -1.16575 -0.00002 0.00000 0.00061 0.00061 -1.16514 D29 1.13896 -0.00002 0.00000 -0.00015 -0.00015 1.13881 D30 -1.75900 -0.00003 0.00000 -0.00084 -0.00084 -1.75984 D31 2.99617 0.00000 0.00000 0.00078 0.00078 2.99695 D32 0.09822 -0.00001 0.00000 0.00009 0.00009 0.09830 D33 -0.59874 0.00001 0.00000 -0.00154 -0.00154 -0.60027 D34 2.78650 0.00000 0.00000 -0.00223 -0.00223 2.78426 D35 -0.98635 0.00000 0.00000 -0.00005 -0.00005 -0.98640 D36 1.25772 0.00000 0.00000 -0.00127 -0.00127 1.25645 D37 -3.01906 -0.00002 0.00000 -0.00120 -0.00120 -3.02025 D38 -3.11342 -0.00001 0.00000 -0.00029 -0.00029 -3.11372 D39 -0.86936 -0.00001 0.00000 -0.00151 -0.00151 -0.87087 D40 1.13705 -0.00003 0.00000 -0.00144 -0.00144 1.13561 D41 1.13307 0.00002 0.00000 -0.00013 -0.00013 1.13293 D42 -2.90605 0.00002 0.00000 -0.00135 -0.00135 -2.90740 D43 -0.89964 0.00000 0.00000 -0.00128 -0.00128 -0.90092 D44 2.74848 -0.00001 0.00000 0.00079 0.00079 2.74927 D45 -1.53827 0.00002 0.00000 0.00143 0.00143 -1.53684 D46 0.56712 0.00000 0.00000 0.00152 0.00152 0.56864 D47 0.95847 -0.00006 0.00000 -0.00040 -0.00040 0.95806 D48 2.95490 -0.00003 0.00000 0.00024 0.00024 2.95514 D49 -1.22289 -0.00005 0.00000 0.00033 0.00033 -1.22256 D50 -0.83060 -0.00001 0.00000 -0.00136 -0.00136 -0.83196 D51 1.16584 0.00002 0.00000 -0.00072 -0.00072 1.16512 D52 -3.01196 0.00001 0.00000 -0.00063 -0.00063 -3.01259 D53 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00001 D54 -1.76726 0.00010 0.00000 0.00058 0.00058 -1.76668 D55 2.00548 0.00011 0.00000 0.00343 0.00342 2.00890 D56 1.76750 -0.00010 0.00000 -0.00128 -0.00128 1.76622 D57 0.00022 0.00000 0.00000 -0.00069 -0.00069 -0.00047 D58 -2.51023 0.00001 0.00000 0.00215 0.00215 -2.50807 D59 -2.00551 -0.00011 0.00000 -0.00326 -0.00326 -2.00878 D60 2.51039 -0.00001 0.00000 -0.00267 -0.00267 2.50772 D61 -0.00006 0.00000 0.00000 0.00017 0.00017 0.00011 D62 -1.90749 -0.00008 0.00000 -0.00184 -0.00184 -1.90933 D63 2.69893 -0.00004 0.00000 -0.00264 -0.00264 2.69629 D64 0.09965 -0.00005 0.00000 -0.00062 -0.00062 0.09904 D65 1.90750 0.00008 0.00000 0.00186 0.00186 1.90936 D66 -0.09956 0.00005 0.00000 0.00034 0.00034 -0.09922 D67 -2.69909 0.00005 0.00000 0.00314 0.00314 -2.69595 D68 -1.77944 0.00005 0.00000 0.00556 0.00556 -1.77388 D69 2.48429 0.00004 0.00000 0.00532 0.00532 2.48961 D70 0.41226 0.00004 0.00000 0.00521 0.00521 0.41747 D71 0.00003 0.00000 0.00000 -0.00023 -0.00023 -0.00020 D72 2.15942 -0.00001 0.00000 -0.00018 -0.00017 2.15925 D73 -2.08968 0.00001 0.00000 -0.00006 -0.00006 -2.08975 D74 -2.15936 0.00001 0.00000 -0.00028 -0.00028 -2.15964 D75 0.00003 0.00000 0.00000 -0.00022 -0.00022 -0.00019 D76 2.03411 0.00002 0.00000 -0.00011 -0.00011 2.03400 D77 2.08976 -0.00001 0.00000 -0.00043 -0.00043 2.08933 D78 -2.03404 -0.00002 0.00000 -0.00038 -0.00037 -2.03441 D79 0.00004 0.00000 0.00000 -0.00026 -0.00026 -0.00022 D80 -0.44626 -0.00004 0.00000 -0.00518 -0.00518 -0.45144 D81 1.27606 0.00002 0.00000 -0.00521 -0.00521 1.27085 D82 1.77941 -0.00005 0.00000 -0.00523 -0.00523 1.77418 D83 -0.41228 -0.00004 0.00000 -0.00487 -0.00487 -0.41716 D84 -2.48432 -0.00004 0.00000 -0.00496 -0.00496 -2.48928 D85 0.44627 0.00004 0.00000 0.00503 0.00503 0.45130 D86 -1.27609 -0.00002 0.00000 0.00504 0.00504 -1.27104 D87 0.15938 -0.00006 0.00000 -0.00063 -0.00063 0.15875 D88 2.24088 0.00002 0.00000 0.00042 0.00043 2.24130 D89 -1.92797 0.00007 0.00000 0.00096 0.00096 -1.92701 D90 -0.15942 0.00006 0.00000 0.00073 0.00073 -0.15868 D91 -2.24091 -0.00002 0.00000 -0.00034 -0.00034 -2.24125 D92 1.92792 -0.00007 0.00000 -0.00082 -0.00083 1.92710 D93 0.47985 0.00003 0.00000 0.00166 0.00166 0.48151 D94 1.57958 0.00002 0.00000 -0.00221 -0.00221 1.57737 D95 -1.57956 -0.00001 0.00000 0.00218 0.00217 -1.57739 D96 -0.47984 -0.00003 0.00000 -0.00169 -0.00169 -0.48153 D97 2.59173 0.00001 0.00000 0.00195 0.00195 2.59368 D98 -2.59174 -0.00001 0.00000 -0.00192 -0.00191 -2.59365 Item Value Threshold Converged? Maximum Force 0.000322 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.009830 0.001800 NO RMS Displacement 0.001861 0.001200 NO Predicted change in Energy=-2.788535D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.638693 -0.179332 0.045701 2 6 0 -0.696543 -0.840549 0.818723 3 6 0 -0.695912 1.888730 0.819614 4 6 0 -1.638439 1.228458 0.046193 5 6 0 1.220251 -0.170252 -0.296322 6 1 0 0.940569 -0.819913 -1.108877 7 6 0 1.220300 1.218939 -0.295728 8 1 0 0.941010 1.869196 -1.107957 9 1 0 -0.594035 2.969001 0.726195 10 1 0 -0.594974 -1.920772 0.724441 11 6 0 -0.248081 1.302636 2.143106 12 1 0 0.735221 1.706964 2.407309 13 1 0 -0.936454 1.665378 2.919052 14 6 0 -0.248294 -0.255558 2.142540 15 1 0 0.734950 -0.660355 2.406259 16 1 0 -0.936600 -0.618669 2.918379 17 8 0 2.303130 1.671783 0.454353 18 8 0 2.302892 -0.623919 0.453447 19 1 0 -2.204016 1.769261 -0.710148 20 1 0 -2.204470 -0.719394 -0.711024 21 6 0 2.910561 0.523647 1.038787 22 1 0 3.987605 0.523608 0.825260 23 1 0 2.741849 0.523219 2.124406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386513 0.000000 3 C 2.400970 2.729280 0.000000 4 C 1.407790 2.400992 1.386541 0.000000 5 C 2.879344 2.316619 3.025954 3.200908 0.000000 6 H 2.897583 2.529072 3.705927 3.490171 1.077278 7 C 3.200871 3.026182 2.316134 2.879130 1.389190 8 H 3.490310 3.706264 2.528918 2.897614 2.212707 9 H 3.386204 3.812052 1.089078 2.140717 3.767238 10 H 2.140712 1.089076 3.812027 3.386220 2.720537 11 C 2.920469 2.558974 1.515154 2.517070 3.205652 12 H 3.843276 3.326165 2.145217 3.382026 3.326983 13 H 3.486006 3.278507 2.124944 2.989481 4.284803 14 C 2.517092 1.515134 2.558998 2.920527 2.848149 15 H 3.381981 2.145207 3.326056 3.843241 2.789204 16 H 2.989687 2.124950 3.278689 3.486246 3.897100 17 O 4.373967 3.929709 3.028983 3.987368 2.264781 18 O 3.987481 3.029350 3.929415 4.373928 1.392867 19 H 2.165159 3.379502 2.151470 1.088300 3.957091 20 H 1.088303 2.151430 3.379484 2.165155 3.493172 21 C 4.709152 3.862727 3.862400 4.709077 2.262998 22 H 5.723379 4.878751 4.878414 5.723297 3.065556 23 H 4.899361 3.922653 3.922410 4.899311 2.942122 6 7 8 9 10 6 H 0.000000 7 C 2.212776 0.000000 8 H 2.689109 1.077289 0.000000 9 H 4.480889 2.720084 2.632498 0.000000 10 H 2.632649 3.767459 4.481159 4.889773 0.000000 11 C 4.061219 2.847992 3.507754 2.214519 3.538828 12 H 4.334841 2.789244 3.525020 2.487127 4.214491 13 H 5.091571 3.896884 4.447832 2.573967 4.218221 14 C 3.507650 3.205630 4.061374 3.538835 2.214527 15 H 3.524758 3.326867 4.334836 4.214385 2.487139 16 H 4.447815 4.284799 5.091785 4.218340 2.574013 17 O 3.241729 1.392915 2.082104 3.185944 4.623679 18 O 2.082113 2.264816 3.241655 4.623380 3.186360 19 H 4.092826 3.492927 3.171661 2.468703 4.273570 20 H 3.171697 3.957102 4.092970 4.273564 2.468673 21 C 3.209125 2.263039 3.209072 4.284818 4.285181 22 H 3.851021 3.065628 3.850932 5.194342 5.194727 23 H 3.937351 2.942140 3.937365 4.366344 4.366621 11 12 13 14 15 11 C 0.000000 12 H 1.095521 0.000000 13 H 1.098877 1.748744 0.000000 14 C 1.558194 2.211086 2.183238 0.000000 15 H 2.211093 2.367320 2.909567 1.095527 0.000000 16 H 2.183236 2.909424 2.284047 1.098881 1.748738 17 O 3.081693 2.504719 4.070588 3.615852 3.421694 18 O 3.615801 3.421722 4.670486 3.081765 2.504644 19 H 3.490628 4.285036 3.845594 4.007814 4.924688 20 H 4.007758 4.924733 4.524649 3.490644 4.284989 21 C 3.435602 2.829346 4.431532 3.435666 2.829333 22 H 4.503847 3.805420 5.471194 4.503906 3.805403 23 H 3.089906 2.346880 3.932671 3.089948 2.346898 16 17 18 19 20 16 H 0.000000 17 O 4.670486 0.000000 18 O 4.070654 2.295702 0.000000 19 H 4.524905 4.656172 5.233878 0.000000 20 H 3.845804 5.233955 4.656331 2.488655 0.000000 21 C 4.431524 1.424342 1.424357 5.547002 5.547119 22 H 5.471174 2.072036 2.072033 6.499639 6.499770 23 H 3.932593 2.073824 2.073815 5.835143 5.835222 21 22 23 21 C 0.000000 22 H 1.098006 0.000000 23 H 1.098650 1.799914 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.110267 -0.703658 -0.725866 2 6 0 -1.194489 -1.364649 0.078410 3 6 0 -1.194076 1.364631 0.078767 4 6 0 -2.110126 0.704132 -0.725651 5 6 0 0.758527 -0.694430 -0.971951 6 1 0 0.506260 -1.344276 -1.793285 7 6 0 0.758461 0.694760 -0.971638 8 1 0 0.506485 1.344833 -1.792897 9 1 0 -1.089202 2.444890 -0.011407 10 1 0 -1.089745 -2.444883 -0.012198 11 6 0 -0.790780 0.778836 1.416634 12 1 0 0.183094 1.183292 1.713538 13 1 0 -1.504779 1.141681 2.169017 14 6 0 -0.790867 -0.779359 1.416378 15 1 0 0.183022 -1.184028 1.712960 16 1 0 -1.504745 -1.142365 2.168804 17 8 0 1.815532 1.147836 -0.185805 18 8 0 1.815482 -1.147865 -0.186252 19 1 0 -2.650093 1.244740 -1.500619 20 1 0 -2.650347 -1.243914 -1.501004 21 6 0 2.403128 -0.000136 0.418877 22 1 0 3.486719 -0.000137 0.241541 23 1 0 2.198152 -0.000359 1.498237 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100647 1.0129574 0.9488538 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.5603070713 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jed15\3rd Year Computational\JMOL MO opt\jed15- exo TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000098 0.000345 0.000024 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.488668684 A.U. after 9 cycles NFock= 9 Conv=0.64D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000027853 -0.000052124 0.000002910 2 6 -0.000096780 0.000008802 0.000021719 3 6 -0.000111259 -0.000011672 0.000024750 4 6 0.000038545 0.000053487 0.000006689 5 6 0.000044056 0.000130189 -0.000031007 6 1 -0.000020957 -0.000017914 0.000029734 7 6 0.000064296 -0.000131947 -0.000037995 8 1 -0.000025626 0.000017695 0.000033829 9 1 0.000030186 -0.000006139 -0.000015073 10 1 0.000026368 0.000005499 -0.000013128 11 6 0.000006571 0.000002658 -0.000038115 12 1 -0.000002421 -0.000010210 0.000047607 13 1 -0.000012335 0.000000509 -0.000006276 14 6 0.000006074 -0.000001880 -0.000033268 15 1 -0.000004458 0.000010436 0.000045900 16 1 -0.000011740 -0.000000170 -0.000006460 17 8 -0.000013683 0.000070378 -0.000019387 18 8 -0.000010840 -0.000069723 -0.000021362 19 1 -0.000004709 0.000004627 0.000007854 20 1 -0.000005053 -0.000004218 0.000008331 21 6 0.000095656 0.000000804 -0.000003163 22 1 -0.000003138 0.000000746 -0.000014777 23 1 -0.000016608 0.000000166 0.000010687 ------------------------------------------------------------------- Cartesian Forces: Max 0.000131947 RMS 0.000039598 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000049945 RMS 0.000012933 Search for a saddle point. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.04019 0.00053 0.00103 0.00209 0.00370 Eigenvalues --- 0.00462 0.01368 0.01439 0.01478 0.01492 Eigenvalues --- 0.01811 0.01977 0.02290 0.02358 0.02508 Eigenvalues --- 0.02905 0.03107 0.03310 0.03318 0.03725 Eigenvalues --- 0.04103 0.04284 0.04725 0.05001 0.05274 Eigenvalues --- 0.05287 0.05447 0.05478 0.06161 0.06462 Eigenvalues --- 0.08226 0.08322 0.08875 0.09331 0.11184 Eigenvalues --- 0.11771 0.12150 0.12713 0.15477 0.16190 Eigenvalues --- 0.16905 0.18892 0.23026 0.23903 0.25515 Eigenvalues --- 0.26022 0.27565 0.28223 0.29801 0.30386 Eigenvalues --- 0.30981 0.32063 0.33287 0.33982 0.35163 Eigenvalues --- 0.35184 0.36041 0.36145 0.38802 0.38924 Eigenvalues --- 0.40702 0.40977 0.43194 Eigenvectors required to have negative eigenvalues: R4 R8 D58 D60 D63 1 0.56836 0.56494 -0.17012 0.16840 0.14676 D67 R13 D56 D54 D3 1 -0.14516 -0.13203 -0.11900 0.11669 -0.10520 RFO step: Lambda0=2.271521004D-07 Lambda=-1.02792483D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00124045 RMS(Int)= 0.00000176 Iteration 2 RMS(Cart)= 0.00000148 RMS(Int)= 0.00000087 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000087 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62013 -0.00004 0.00000 0.00033 0.00033 2.62046 R2 2.66034 0.00003 0.00000 -0.00006 -0.00006 2.66028 R3 2.05659 0.00000 0.00000 -0.00002 -0.00002 2.05657 R4 4.37777 0.00004 0.00000 -0.00414 -0.00415 4.37363 R5 2.05806 0.00000 0.00000 -0.00001 -0.00001 2.05805 R6 2.86319 -0.00001 0.00000 0.00005 0.00005 2.86324 R7 2.62018 -0.00004 0.00000 0.00002 0.00003 2.62021 R8 4.37686 0.00004 0.00000 0.00083 0.00083 4.37769 R9 2.05806 0.00000 0.00000 -0.00002 -0.00002 2.05803 R10 2.86323 -0.00001 0.00000 -0.00017 -0.00017 2.86306 R11 2.05659 0.00000 0.00000 0.00001 0.00001 2.05660 R12 2.03576 -0.00001 0.00000 0.00004 0.00004 2.03580 R13 2.62519 -0.00005 0.00000 0.00005 0.00005 2.62524 R14 2.63214 0.00002 0.00000 0.00031 0.00031 2.63245 R15 2.03578 -0.00001 0.00000 -0.00008 -0.00008 2.03570 R16 2.63223 0.00002 0.00000 -0.00021 -0.00021 2.63201 R17 2.07023 0.00002 0.00000 0.00006 0.00006 2.07029 R18 2.07658 0.00000 0.00000 0.00004 0.00004 2.07662 R19 2.94456 -0.00001 0.00000 -0.00007 -0.00007 2.94449 R20 4.43496 0.00001 0.00000 0.00881 0.00881 4.44377 R21 2.07025 0.00002 0.00000 0.00000 0.00000 2.07025 R22 2.07658 0.00000 0.00000 0.00000 0.00000 2.07659 R23 4.43499 0.00002 0.00000 0.00896 0.00896 4.44396 R24 2.69162 0.00003 0.00000 0.00042 0.00042 2.69204 R25 2.69164 0.00004 0.00000 0.00025 0.00025 2.69189 R26 2.07493 0.00000 0.00000 -0.00001 -0.00001 2.07492 R27 2.07615 0.00005 0.00000 0.00001 0.00001 2.07616 A1 2.06755 0.00000 0.00000 -0.00030 -0.00030 2.06725 A2 2.09933 0.00000 0.00000 0.00012 0.00012 2.09945 A3 2.09045 0.00001 0.00000 0.00011 0.00011 2.09056 A4 1.72733 0.00000 0.00000 0.00044 0.00044 1.72777 A5 2.08073 0.00000 0.00000 0.00005 0.00005 2.08078 A6 2.09906 0.00000 0.00000 -0.00060 -0.00060 2.09846 A7 1.73976 -0.00001 0.00000 -0.00047 -0.00047 1.73928 A8 1.63489 0.00000 0.00000 0.00147 0.00147 1.63635 A9 2.01641 0.00000 0.00000 -0.00009 -0.00009 2.01632 A10 1.72751 0.00000 0.00000 -0.00055 -0.00055 1.72696 A11 2.08070 0.00000 0.00000 0.00023 0.00023 2.08093 A12 2.09897 0.00000 0.00000 -0.00007 -0.00008 2.09890 A13 1.73975 -0.00001 0.00000 -0.00050 -0.00050 1.73924 A14 1.63508 0.00000 0.00000 0.00036 0.00036 1.63544 A15 2.01637 0.00000 0.00000 0.00015 0.00015 2.01651 A16 2.06749 0.00000 0.00000 0.00007 0.00007 2.06755 A17 2.09046 0.00000 0.00000 0.00006 0.00006 2.09052 A18 2.09936 0.00000 0.00000 -0.00004 -0.00004 2.09932 A19 1.54454 -0.00002 0.00000 0.00030 0.00030 1.54484 A20 1.86415 0.00000 0.00000 0.00061 0.00061 1.86477 A21 1.86480 0.00000 0.00000 0.00086 0.00086 1.86566 A22 2.21854 0.00001 0.00000 -0.00044 -0.00044 2.21810 A23 1.99478 -0.00002 0.00000 -0.00046 -0.00046 1.99431 A24 1.90228 0.00002 0.00000 -0.00017 -0.00017 1.90211 A25 1.86436 0.00000 0.00000 -0.00050 -0.00050 1.86386 A26 1.54482 -0.00002 0.00000 -0.00133 -0.00133 1.54349 A27 1.86484 0.00000 0.00000 0.00060 0.00060 1.86544 A28 2.21840 0.00001 0.00000 0.00039 0.00039 2.21879 A29 1.90219 0.00002 0.00000 0.00036 0.00036 1.90255 A30 1.99468 -0.00002 0.00000 0.00007 0.00007 1.99475 A31 1.91048 0.00001 0.00000 0.00063 0.00063 1.91111 A32 1.87964 -0.00001 0.00000 -0.00016 -0.00016 1.87948 A33 1.96759 0.00000 0.00000 -0.00009 -0.00009 1.96750 A34 1.84433 0.00000 0.00000 -0.00014 -0.00014 1.84420 A35 1.94904 -0.00001 0.00000 -0.00013 -0.00013 1.94890 A36 1.90739 0.00000 0.00000 -0.00012 -0.00012 1.90726 A37 2.15581 0.00001 0.00000 0.00022 0.00021 2.15602 A38 1.96758 0.00000 0.00000 -0.00003 -0.00003 1.96756 A39 1.91048 0.00001 0.00000 0.00064 0.00064 1.91112 A40 1.87967 -0.00001 0.00000 -0.00035 -0.00035 1.87932 A41 1.94904 -0.00001 0.00000 -0.00016 -0.00017 1.94887 A42 1.90738 0.00000 0.00000 -0.00009 -0.00009 1.90729 A43 1.84431 0.00000 0.00000 -0.00002 -0.00001 1.84430 A44 2.15583 0.00001 0.00000 -0.00009 -0.00009 2.15574 A45 1.86546 -0.00002 0.00000 -0.00004 -0.00004 1.86542 A46 1.86545 -0.00001 0.00000 0.00006 0.00006 1.86551 A47 1.87431 0.00000 0.00000 0.00001 0.00001 1.87432 A48 1.91618 0.00000 0.00000 -0.00009 -0.00009 1.91609 A49 1.91801 -0.00001 0.00000 -0.00018 -0.00018 1.91783 A50 1.91616 0.00000 0.00000 0.00004 0.00004 1.91620 A51 1.91798 -0.00001 0.00000 -0.00001 -0.00001 1.91797 A52 1.92068 0.00002 0.00000 0.00021 0.00021 1.92090 A53 1.05726 -0.00001 0.00000 -0.00250 -0.00250 1.05477 A54 1.82370 0.00001 0.00000 -0.00035 -0.00035 1.82335 A55 1.82367 0.00001 0.00000 -0.00009 -0.00009 1.82358 D1 -1.13875 0.00000 0.00000 -0.00014 -0.00014 -1.13889 D2 -2.99680 0.00001 0.00000 0.00013 0.00013 -2.99667 D3 0.60001 0.00000 0.00000 0.00171 0.00171 0.60172 D4 1.76002 0.00000 0.00000 -0.00041 -0.00041 1.75960 D5 -0.09804 0.00001 0.00000 -0.00014 -0.00014 -0.09818 D6 -2.78441 0.00000 0.00000 0.00144 0.00144 -2.78296 D7 0.00011 0.00000 0.00000 -0.00066 -0.00066 -0.00055 D8 2.90003 0.00000 0.00000 -0.00027 -0.00027 2.89976 D9 -2.89992 0.00000 0.00000 -0.00040 -0.00040 -2.90032 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -1.25651 0.00000 0.00000 0.00048 0.00048 -1.25603 D12 0.98635 0.00000 0.00000 0.00025 0.00025 0.98660 D13 3.02020 0.00002 0.00000 0.00077 0.00077 3.02097 D14 0.87080 -0.00001 0.00000 0.00053 0.00053 0.87132 D15 3.11365 0.00000 0.00000 0.00030 0.00030 3.11395 D16 -1.13569 0.00002 0.00000 0.00082 0.00082 -1.13487 D17 2.90733 -0.00001 0.00000 0.00069 0.00069 2.90802 D18 -1.13300 0.00000 0.00000 0.00046 0.00046 -1.13254 D19 0.90085 0.00002 0.00000 0.00098 0.00098 0.90183 D20 -0.56828 0.00000 0.00000 -0.00198 -0.00198 -0.57026 D21 -2.74891 0.00000 0.00000 -0.00223 -0.00223 -2.75114 D22 1.53721 0.00000 0.00000 -0.00235 -0.00235 1.53486 D23 1.22262 0.00000 0.00000 -0.00068 -0.00068 1.22193 D24 -0.95801 0.00000 0.00000 -0.00093 -0.00093 -0.95894 D25 -2.95508 0.00000 0.00000 -0.00105 -0.00105 -2.95613 D26 3.01256 -0.00001 0.00000 -0.00049 -0.00049 3.01206 D27 0.83193 -0.00001 0.00000 -0.00074 -0.00074 0.83118 D28 -1.16514 -0.00001 0.00000 -0.00086 -0.00086 -1.16601 D29 1.13881 0.00000 0.00000 -0.00011 -0.00011 1.13869 D30 -1.75984 0.00000 0.00000 -0.00052 -0.00052 -1.76036 D31 2.99695 -0.00001 0.00000 -0.00098 -0.00098 2.99597 D32 0.09830 -0.00001 0.00000 -0.00139 -0.00139 0.09691 D33 -0.60027 0.00000 0.00000 -0.00018 -0.00018 -0.60046 D34 2.78426 0.00000 0.00000 -0.00059 -0.00059 2.78367 D35 -0.98640 0.00000 0.00000 -0.00001 -0.00001 -0.98641 D36 1.25645 0.00000 0.00000 -0.00019 -0.00019 1.25627 D37 -3.02025 -0.00002 0.00000 -0.00048 -0.00048 -3.02073 D38 -3.11372 0.00000 0.00000 0.00005 0.00005 -3.11367 D39 -0.87087 0.00001 0.00000 -0.00012 -0.00012 -0.87099 D40 1.13561 -0.00002 0.00000 -0.00042 -0.00042 1.13520 D41 1.13293 0.00000 0.00000 -0.00010 -0.00010 1.13283 D42 -2.90740 0.00001 0.00000 -0.00028 -0.00028 -2.90768 D43 -0.90092 -0.00002 0.00000 -0.00057 -0.00057 -0.90149 D44 2.74927 0.00000 0.00000 0.00008 0.00008 2.74935 D45 -1.53684 0.00000 0.00000 0.00015 0.00015 -1.53669 D46 0.56864 0.00000 0.00000 -0.00017 -0.00016 0.56848 D47 0.95806 0.00000 0.00000 0.00052 0.00052 0.95858 D48 2.95514 0.00000 0.00000 0.00059 0.00059 2.95573 D49 -1.22256 0.00000 0.00000 0.00027 0.00028 -1.22229 D50 -0.83196 0.00001 0.00000 0.00087 0.00087 -0.83109 D51 1.16512 0.00001 0.00000 0.00095 0.00095 1.16607 D52 -3.01259 0.00001 0.00000 0.00063 0.00063 -3.01195 D53 0.00001 0.00000 0.00000 -0.00006 -0.00006 -0.00005 D54 -1.76668 0.00002 0.00000 0.00195 0.00195 -1.76473 D55 2.00890 0.00001 0.00000 0.00056 0.00056 2.00946 D56 1.76622 -0.00002 0.00000 0.00065 0.00065 1.76687 D57 -0.00047 0.00000 0.00000 0.00266 0.00266 0.00219 D58 -2.50807 -0.00001 0.00000 0.00127 0.00127 -2.50680 D59 -2.00878 -0.00001 0.00000 -0.00130 -0.00130 -2.01007 D60 2.50772 0.00002 0.00000 0.00071 0.00071 2.50843 D61 0.00011 0.00000 0.00000 -0.00068 -0.00068 -0.00056 D62 -1.90933 -0.00001 0.00000 -0.00125 -0.00125 -1.91058 D63 2.69629 0.00002 0.00000 -0.00185 -0.00185 2.69444 D64 0.09904 0.00000 0.00000 -0.00017 -0.00017 0.09887 D65 1.90936 0.00001 0.00000 0.00117 0.00117 1.91052 D66 -0.09922 0.00000 0.00000 0.00126 0.00126 -0.09797 D67 -2.69595 -0.00002 0.00000 -0.00005 -0.00005 -2.69600 D68 -1.77388 0.00001 0.00000 0.00249 0.00249 -1.77139 D69 2.48961 0.00001 0.00000 0.00244 0.00244 2.49205 D70 0.41747 0.00001 0.00000 0.00275 0.00275 0.42021 D71 -0.00020 0.00000 0.00000 0.00116 0.00116 0.00096 D72 2.15925 0.00001 0.00000 0.00185 0.00185 2.16110 D73 -2.08975 0.00001 0.00000 0.00168 0.00168 -2.08807 D74 -2.15964 -0.00001 0.00000 0.00049 0.00049 -2.15915 D75 -0.00019 0.00000 0.00000 0.00119 0.00119 0.00099 D76 2.03400 0.00000 0.00000 0.00102 0.00102 2.03501 D77 2.08933 -0.00001 0.00000 0.00081 0.00081 2.09014 D78 -2.03441 0.00000 0.00000 0.00151 0.00151 -2.03290 D79 -0.00022 0.00000 0.00000 0.00134 0.00134 0.00111 D80 -0.45144 -0.00001 0.00000 -0.00326 -0.00326 -0.45470 D81 1.27085 -0.00001 0.00000 -0.00362 -0.00362 1.26723 D82 1.77418 -0.00001 0.00000 -0.00424 -0.00424 1.76994 D83 -0.41716 -0.00001 0.00000 -0.00456 -0.00456 -0.42171 D84 -2.48928 -0.00001 0.00000 -0.00435 -0.00435 -2.49363 D85 0.45130 0.00001 0.00000 0.00407 0.00407 0.45537 D86 -1.27104 0.00001 0.00000 0.00486 0.00486 -1.26618 D87 0.15875 0.00000 0.00000 -0.00136 -0.00136 0.15739 D88 2.24130 0.00000 0.00000 -0.00135 -0.00135 2.23995 D89 -1.92701 0.00002 0.00000 -0.00125 -0.00125 -1.92826 D90 -0.15868 0.00000 0.00000 0.00095 0.00095 -0.15774 D91 -2.24125 0.00000 0.00000 0.00102 0.00102 -2.24023 D92 1.92710 -0.00002 0.00000 0.00073 0.00073 1.92783 D93 0.48151 -0.00001 0.00000 0.00132 0.00131 0.48282 D94 1.57737 -0.00001 0.00000 -0.00136 -0.00136 1.57600 D95 -1.57739 0.00001 0.00000 0.00142 0.00142 -1.57597 D96 -0.48153 0.00001 0.00000 -0.00126 -0.00126 -0.48279 D97 2.59368 0.00000 0.00000 0.00123 0.00123 2.59491 D98 -2.59365 0.00000 0.00000 -0.00145 -0.00145 -2.59510 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.006746 0.001800 NO RMS Displacement 0.001240 0.001200 NO Predicted change in Energy=-4.003836D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.638085 -0.179373 0.045352 2 6 0 -0.695399 -0.840188 0.818377 3 6 0 -0.696228 1.888866 0.820013 4 6 0 -1.638168 1.228384 0.046033 5 6 0 1.219656 -0.170489 -0.295459 6 1 0 0.940173 -0.819870 -1.108333 7 6 0 1.220433 1.218726 -0.295262 8 1 0 0.940055 1.869207 -1.106878 9 1 0 -0.593797 2.969042 0.726249 10 1 0 -0.593214 -1.920349 0.724093 11 6 0 -0.249189 1.302846 2.143704 12 1 0 0.733869 1.707017 2.409178 13 1 0 -0.938319 1.665435 2.919083 14 6 0 -0.249432 -0.255311 2.143046 15 1 0 0.733226 -0.659973 2.409153 16 1 0 -0.939521 -0.618359 2.917331 17 8 0 2.303642 1.671653 0.454011 18 8 0 2.303123 -0.624339 0.453313 19 1 0 -2.203761 1.769210 -0.710287 20 1 0 -2.203595 -0.719571 -0.711460 21 6 0 2.912167 0.523295 1.037410 22 1 0 3.988774 0.523174 0.821705 23 1 0 2.745419 0.523078 2.123338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386686 0.000000 3 C 2.401001 2.729054 0.000000 4 C 1.407757 2.400899 1.386554 0.000000 5 C 2.878005 2.314425 3.025861 3.200097 0.000000 6 H 2.896315 2.527394 3.705885 3.489377 1.077298 7 C 3.200285 3.024852 2.316574 2.878919 1.389215 8 H 3.488713 3.704340 2.527987 2.896048 2.212902 9 H 3.386248 3.811697 1.089065 2.140863 3.766849 10 H 2.140897 1.089073 3.811815 3.386179 2.718085 11 C 2.920461 2.558943 1.515065 2.516949 3.205891 12 H 3.843476 3.325914 2.145622 3.382323 3.328075 13 H 3.485874 3.278737 2.124765 2.989184 4.284945 14 C 2.516832 1.515162 2.558817 2.920172 2.848108 15 H 3.382550 2.145697 3.326453 3.843662 2.791260 16 H 2.988137 2.124714 3.277821 3.484669 3.896748 17 O 4.373844 3.928913 3.029911 3.987581 2.264999 18 O 3.987173 3.028366 3.930239 4.374041 1.393033 19 H 2.165169 3.379486 2.151462 1.088305 3.956551 20 H 1.088293 2.151652 3.379573 2.165186 3.491876 21 C 4.709853 3.862848 3.864268 4.710152 2.263287 22 H 5.723446 4.878549 4.879996 5.723763 3.065491 23 H 4.901691 3.924366 3.925426 4.901886 2.942714 6 7 8 9 10 6 H 0.000000 7 C 2.212578 0.000000 8 H 2.689077 1.077245 0.000000 9 H 4.480470 2.720022 2.631102 0.000000 10 H 2.630611 3.765925 4.479297 4.889391 0.000000 11 C 4.061558 2.848758 3.507328 2.214529 3.538734 12 H 4.335967 2.790909 3.525829 2.487500 4.214077 13 H 5.091714 3.897663 4.447266 2.574220 4.218403 14 C 3.507898 3.206031 4.060845 3.538694 2.214490 15 H 3.527194 3.328775 4.336128 4.214606 2.487452 16 H 4.447452 4.284978 5.090682 4.217796 2.573985 17 O 3.241551 1.392802 2.082011 3.186296 4.622467 18 O 2.081971 2.264834 3.241901 4.623746 3.184608 19 H 4.092200 3.492905 3.170310 2.468849 4.273658 20 H 3.170308 3.956537 4.091536 4.273678 2.469010 21 C 3.208904 2.263096 3.209155 4.286057 4.284537 22 H 3.850036 3.065146 3.850444 5.195318 5.193740 23 H 3.937781 2.942641 3.937728 4.368634 4.367458 11 12 13 14 15 11 C 0.000000 12 H 1.095551 0.000000 13 H 1.098901 1.748698 0.000000 14 C 1.558158 2.210981 2.183132 0.000000 15 H 2.210941 2.366990 2.908885 1.095527 0.000000 16 H 2.183137 2.909609 2.283794 1.098883 1.748730 17 O 3.083509 2.507612 4.072706 3.617211 3.424218 18 O 3.617425 3.423915 4.672262 3.083329 2.508218 19 H 3.490432 4.285394 3.845054 4.007443 4.925213 20 H 4.007723 4.924978 4.524381 3.490344 4.285639 21 C 3.438860 2.833360 4.435248 3.438657 2.833653 22 H 4.507316 3.809982 5.475399 4.507146 3.810305 23 H 3.094532 2.351542 3.938034 3.094415 2.351642 16 17 18 19 20 16 H 0.000000 17 O 4.672281 0.000000 18 O 4.072611 2.295993 0.000000 19 H 4.523096 4.656371 5.234028 0.000000 20 H 3.843989 5.233686 4.655779 2.488781 0.000000 21 C 4.435423 1.424564 1.424489 5.547925 5.547458 22 H 5.475658 2.072166 2.072177 6.499776 6.499265 23 H 3.938538 2.073896 2.073928 5.837522 5.837208 21 22 23 21 C 0.000000 22 H 1.098003 0.000000 23 H 1.098656 1.800050 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.109276 -0.704918 -0.726340 2 6 0 -1.193104 -1.364483 0.078956 3 6 0 -1.194898 1.364570 0.077365 4 6 0 -2.109852 0.702839 -0.727311 5 6 0 0.758369 -0.695362 -0.970137 6 1 0 0.506806 -1.345790 -1.791252 7 6 0 0.758675 0.693853 -0.971542 8 1 0 0.505741 1.343287 -1.792953 9 1 0 -1.089710 2.444674 -0.014139 10 1 0 -1.087421 -2.444715 -0.010546 11 6 0 -0.792771 0.780253 1.416129 12 1 0 0.180592 1.185098 1.714286 13 1 0 -1.507898 1.143483 2.167288 14 6 0 -0.792471 -0.777905 1.417289 15 1 0 0.180740 -1.181891 1.717012 16 1 0 -1.508278 -1.140312 2.168172 17 8 0 1.815723 1.148053 -0.186527 18 8 0 1.815995 -1.147939 -0.184553 19 1 0 -2.649674 1.242576 -1.502994 20 1 0 -2.648638 -1.246204 -1.501245 21 6 0 2.404515 0.000599 0.418500 22 1 0 3.487812 0.000630 0.239397 23 1 0 2.201067 0.001579 1.498154 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100562 1.0126842 0.9486180 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.5213155664 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jed15\3rd Year Computational\JMOL MO opt\jed15- exo TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000494 0.000193 -0.000116 Ang= 0.06 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.488668907 A.U. after 9 cycles NFock= 9 Conv=0.48D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000025834 0.000007288 0.000002558 2 6 -0.000022055 0.000017587 0.000007691 3 6 0.000045141 -0.000000213 -0.000010149 4 6 -0.000029242 -0.000015561 -0.000010444 5 6 0.000047211 -0.000025839 -0.000002218 6 1 -0.000009560 -0.000002507 0.000009199 7 6 -0.000051129 0.000033341 0.000030785 8 1 0.000014424 0.000002373 -0.000011748 9 1 -0.000011629 0.000002005 0.000001531 10 1 0.000006949 0.000001413 -0.000009822 11 6 -0.000007528 0.000003394 0.000022660 12 1 0.000004880 0.000004793 -0.000012900 13 1 0.000004108 -0.000002244 0.000000115 14 6 -0.000005957 -0.000008230 0.000001147 15 1 0.000014719 -0.000006325 -0.000006764 16 1 0.000002877 0.000000874 0.000002322 17 8 0.000024375 -0.000054036 0.000013172 18 8 0.000003735 0.000050596 0.000020632 19 1 -0.000001046 -0.000001804 0.000000320 20 1 0.000001285 -0.000000088 -0.000002258 21 6 -0.000045169 -0.000003292 -0.000039603 22 1 -0.000001006 -0.000003640 -0.000003657 23 1 -0.000011215 0.000000113 -0.000002571 ------------------------------------------------------------------- Cartesian Forces: Max 0.000054036 RMS 0.000019051 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000047039 RMS 0.000006980 Search for a saddle point. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.03926 0.00061 0.00119 0.00210 0.00368 Eigenvalues --- 0.00512 0.01368 0.01412 0.01474 0.01492 Eigenvalues --- 0.01795 0.01978 0.02291 0.02353 0.02510 Eigenvalues --- 0.02901 0.03108 0.03312 0.03321 0.03726 Eigenvalues --- 0.04110 0.04285 0.04726 0.04996 0.05274 Eigenvalues --- 0.05287 0.05447 0.05464 0.06153 0.06462 Eigenvalues --- 0.08226 0.08331 0.08875 0.09337 0.11185 Eigenvalues --- 0.11771 0.12150 0.12714 0.15478 0.16201 Eigenvalues --- 0.16906 0.18893 0.23009 0.23904 0.25517 Eigenvalues --- 0.26021 0.27563 0.28224 0.29803 0.30386 Eigenvalues --- 0.30981 0.32065 0.33288 0.33982 0.35163 Eigenvalues --- 0.35184 0.36041 0.36145 0.38803 0.38924 Eigenvalues --- 0.40705 0.40976 0.43195 Eigenvectors required to have negative eigenvalues: R4 R8 D58 D60 D63 1 0.56860 0.56143 -0.17305 0.17019 0.14969 D67 R13 D56 D54 D3 1 -0.14697 -0.13149 -0.11754 0.11409 -0.10676 RFO step: Lambda0=1.027328193D-08 Lambda=-3.00644605D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00068500 RMS(Int)= 0.00000079 Iteration 2 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000053 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62046 -0.00001 0.00000 -0.00033 -0.00033 2.62013 R2 2.66028 -0.00001 0.00000 0.00000 0.00000 2.66027 R3 2.05657 0.00000 0.00000 0.00003 0.00003 2.05660 R4 4.37363 -0.00001 0.00000 0.00497 0.00497 4.37859 R5 2.05805 0.00000 0.00000 -0.00002 -0.00002 2.05803 R6 2.86324 -0.00001 0.00000 -0.00021 -0.00021 2.86303 R7 2.62021 0.00002 0.00000 0.00028 0.00028 2.62049 R8 4.37769 -0.00001 0.00000 -0.00471 -0.00471 4.37298 R9 2.05803 0.00000 0.00000 0.00002 0.00002 2.05805 R10 2.86306 0.00001 0.00000 0.00022 0.00022 2.86328 R11 2.05660 0.00000 0.00000 -0.00003 -0.00003 2.05657 R12 2.03580 0.00000 0.00000 -0.00012 -0.00012 2.03567 R13 2.62524 0.00000 0.00000 0.00000 0.00000 2.62523 R14 2.63245 -0.00002 0.00000 -0.00056 -0.00056 2.63189 R15 2.03570 0.00001 0.00000 0.00012 0.00012 2.03582 R16 2.63201 -0.00001 0.00000 0.00049 0.00049 2.63251 R17 2.07029 0.00000 0.00000 -0.00004 -0.00004 2.07025 R18 2.07662 0.00000 0.00000 -0.00005 -0.00005 2.07658 R19 2.94449 0.00000 0.00000 0.00003 0.00003 2.94452 R20 4.44377 0.00000 0.00000 0.00068 0.00068 4.44445 R21 2.07025 0.00000 0.00000 0.00007 0.00007 2.07032 R22 2.07659 0.00000 0.00000 0.00004 0.00004 2.07662 R23 4.44396 -0.00001 0.00000 0.00040 0.00040 4.44436 R24 2.69204 -0.00004 0.00000 -0.00030 -0.00030 2.69173 R25 2.69189 -0.00005 0.00000 0.00004 0.00004 2.69193 R26 2.07492 0.00000 0.00000 0.00002 0.00002 2.07494 R27 2.07616 0.00000 0.00000 -0.00001 -0.00001 2.07615 A1 2.06725 0.00001 0.00000 0.00036 0.00036 2.06761 A2 2.09945 0.00000 0.00000 -0.00016 -0.00016 2.09929 A3 2.09056 0.00000 0.00000 -0.00006 -0.00006 2.09051 A4 1.72777 0.00000 0.00000 -0.00101 -0.00101 1.72676 A5 2.08078 0.00000 0.00000 0.00016 0.00016 2.08094 A6 2.09846 0.00001 0.00000 0.00057 0.00057 2.09903 A7 1.73928 -0.00001 0.00000 -0.00011 -0.00011 1.73917 A8 1.63635 0.00000 0.00000 -0.00109 -0.00109 1.63527 A9 2.01632 0.00000 0.00000 0.00026 0.00026 2.01658 A10 1.72696 0.00000 0.00000 0.00094 0.00094 1.72790 A11 2.08093 0.00000 0.00000 -0.00021 -0.00021 2.08072 A12 2.09890 0.00000 0.00000 -0.00045 -0.00046 2.09844 A13 1.73924 0.00000 0.00000 0.00002 0.00002 1.73926 A14 1.63544 0.00000 0.00000 0.00103 0.00103 1.63647 A15 2.01651 0.00000 0.00000 -0.00022 -0.00022 2.01630 A16 2.06755 -0.00001 0.00000 -0.00036 -0.00036 2.06719 A17 2.09052 0.00000 0.00000 0.00005 0.00005 2.09057 A18 2.09932 0.00001 0.00000 0.00016 0.00016 2.09948 A19 1.54484 -0.00001 0.00000 -0.00169 -0.00169 1.54315 A20 1.86477 0.00000 0.00000 -0.00110 -0.00110 1.86366 A21 1.86566 0.00001 0.00000 -0.00029 -0.00029 1.86537 A22 2.21810 0.00000 0.00000 0.00090 0.00089 2.21899 A23 1.99431 0.00000 0.00000 0.00054 0.00054 1.99485 A24 1.90211 0.00000 0.00000 0.00051 0.00051 1.90262 A25 1.86386 0.00000 0.00000 0.00108 0.00108 1.86494 A26 1.54349 0.00000 0.00000 0.00156 0.00156 1.54505 A27 1.86544 0.00001 0.00000 0.00027 0.00027 1.86571 A28 2.21879 0.00000 0.00000 -0.00075 -0.00075 2.21804 A29 1.90255 -0.00002 0.00000 -0.00056 -0.00056 1.90199 A30 1.99475 0.00001 0.00000 -0.00051 -0.00052 1.99423 A31 1.91111 -0.00001 0.00000 -0.00002 -0.00001 1.91109 A32 1.87948 0.00000 0.00000 -0.00016 -0.00016 1.87932 A33 1.96750 0.00000 0.00000 0.00005 0.00005 1.96755 A34 1.84420 0.00000 0.00000 0.00012 0.00012 1.84432 A35 1.94890 0.00000 0.00000 -0.00002 -0.00002 1.94888 A36 1.90726 0.00000 0.00000 0.00003 0.00003 1.90729 A37 2.15602 -0.00001 0.00000 -0.00023 -0.00023 2.15579 A38 1.96756 0.00000 0.00000 -0.00007 -0.00007 1.96748 A39 1.91112 0.00000 0.00000 -0.00001 -0.00001 1.91111 A40 1.87932 0.00000 0.00000 0.00020 0.00020 1.87952 A41 1.94887 0.00000 0.00000 0.00004 0.00004 1.94891 A42 1.90729 0.00000 0.00000 -0.00003 -0.00003 1.90726 A43 1.84430 0.00000 0.00000 -0.00012 -0.00012 1.84418 A44 2.15574 -0.00001 0.00000 0.00035 0.00035 2.15609 A45 1.86542 0.00001 0.00000 0.00013 0.00013 1.86556 A46 1.86551 0.00000 0.00000 -0.00007 -0.00007 1.86544 A47 1.87432 0.00001 0.00000 0.00004 0.00004 1.87436 A48 1.91609 0.00000 0.00000 0.00013 0.00013 1.91623 A49 1.91783 0.00000 0.00000 0.00015 0.00015 1.91798 A50 1.91620 0.00000 0.00000 -0.00013 -0.00013 1.91607 A51 1.91797 0.00000 0.00000 -0.00018 -0.00018 1.91779 A52 1.92090 0.00000 0.00000 -0.00001 -0.00001 1.92089 A53 1.05477 0.00001 0.00000 -0.00012 -0.00012 1.05465 A54 1.82335 0.00000 0.00000 0.00006 0.00006 1.82341 A55 1.82358 0.00000 0.00000 -0.00041 -0.00040 1.82317 D1 -1.13889 -0.00001 0.00000 0.00017 0.00017 -1.13872 D2 -2.99667 0.00000 0.00000 0.00090 0.00090 -2.99578 D3 0.60172 0.00000 0.00000 -0.00159 -0.00159 0.60013 D4 1.75960 0.00000 0.00000 0.00084 0.00084 1.76044 D5 -0.09818 0.00000 0.00000 0.00156 0.00156 -0.09662 D6 -2.78296 0.00000 0.00000 -0.00092 -0.00093 -2.78389 D7 -0.00055 0.00001 0.00000 0.00134 0.00134 0.00079 D8 2.89976 0.00000 0.00000 0.00067 0.00067 2.90044 D9 -2.90032 0.00000 0.00000 0.00069 0.00069 -2.89963 D10 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 D11 -1.25603 0.00000 0.00000 -0.00029 -0.00029 -1.25632 D12 0.98660 0.00000 0.00000 -0.00018 -0.00018 0.98642 D13 3.02097 0.00000 0.00000 -0.00028 -0.00028 3.02069 D14 0.87132 0.00000 0.00000 -0.00046 -0.00046 0.87086 D15 3.11395 0.00000 0.00000 -0.00035 -0.00035 3.11360 D16 -1.13487 -0.00001 0.00000 -0.00045 -0.00045 -1.13531 D17 2.90802 -0.00001 0.00000 -0.00046 -0.00046 2.90756 D18 -1.13254 -0.00001 0.00000 -0.00035 -0.00035 -1.13289 D19 0.90183 -0.00001 0.00000 -0.00044 -0.00044 0.90139 D20 -0.57026 0.00000 0.00000 0.00214 0.00214 -0.56812 D21 -2.75114 0.00000 0.00000 0.00215 0.00215 -2.74899 D22 1.53486 0.00000 0.00000 0.00219 0.00219 1.53705 D23 1.22193 0.00000 0.00000 0.00040 0.00040 1.22234 D24 -0.95894 0.00000 0.00000 0.00041 0.00041 -0.95853 D25 -2.95613 0.00000 0.00000 0.00045 0.00045 -2.95568 D26 3.01206 0.00000 0.00000 -0.00023 -0.00023 3.01183 D27 0.83118 0.00000 0.00000 -0.00022 -0.00022 0.83096 D28 -1.16601 0.00000 0.00000 -0.00018 -0.00018 -1.16619 D29 1.13869 0.00000 0.00000 0.00025 0.00025 1.13894 D30 -1.76036 0.00000 0.00000 0.00093 0.00093 -1.75943 D31 2.99597 0.00000 0.00000 0.00079 0.00079 2.99676 D32 0.09691 0.00000 0.00000 0.00148 0.00148 0.09839 D33 -0.60046 0.00000 0.00000 -0.00143 -0.00143 -0.60189 D34 2.78367 0.00000 0.00000 -0.00075 -0.00075 2.78292 D35 -0.98641 0.00000 0.00000 -0.00022 -0.00022 -0.98664 D36 1.25627 0.00000 0.00000 -0.00023 -0.00023 1.25604 D37 -3.02073 0.00001 0.00000 -0.00024 -0.00024 -3.02097 D38 -3.11367 0.00000 0.00000 -0.00029 -0.00029 -3.11396 D39 -0.87099 0.00000 0.00000 -0.00030 -0.00030 -0.87129 D40 1.13520 0.00001 0.00000 -0.00031 -0.00031 1.13489 D41 1.13283 0.00000 0.00000 -0.00030 -0.00030 1.13253 D42 -2.90768 0.00000 0.00000 -0.00031 -0.00031 -2.90798 D43 -0.90149 0.00001 0.00000 -0.00032 -0.00032 -0.90181 D44 2.74935 0.00000 0.00000 0.00198 0.00198 2.75133 D45 -1.53669 0.00000 0.00000 0.00203 0.00203 -1.53466 D46 0.56848 0.00000 0.00000 0.00199 0.00199 0.57046 D47 0.95858 0.00000 0.00000 0.00034 0.00034 0.95892 D48 2.95573 0.00000 0.00000 0.00039 0.00039 2.95612 D49 -1.22229 0.00000 0.00000 0.00034 0.00035 -1.22194 D50 -0.83109 0.00000 0.00000 -0.00016 -0.00016 -0.83125 D51 1.16607 0.00000 0.00000 -0.00012 -0.00011 1.16595 D52 -3.01195 0.00000 0.00000 -0.00016 -0.00016 -3.01211 D53 -0.00005 0.00000 0.00000 0.00010 0.00010 0.00005 D54 -1.76473 0.00000 0.00000 -0.00254 -0.00254 -1.76726 D55 2.00946 0.00001 0.00000 0.00070 0.00070 2.01016 D56 1.76687 -0.00001 0.00000 -0.00266 -0.00266 1.76421 D57 0.00219 -0.00001 0.00000 -0.00530 -0.00530 -0.00310 D58 -2.50680 0.00000 0.00000 -0.00206 -0.00206 -2.50886 D59 -2.01007 0.00000 0.00000 0.00076 0.00076 -2.00931 D60 2.50843 -0.00001 0.00000 -0.00188 -0.00188 2.50656 D61 -0.00056 0.00001 0.00000 0.00136 0.00136 0.00080 D62 -1.91058 0.00000 0.00000 -0.00007 -0.00007 -1.91065 D63 2.69444 0.00000 0.00000 0.00182 0.00182 2.69626 D64 0.09887 -0.00001 0.00000 -0.00126 -0.00126 0.09761 D65 1.91052 0.00000 0.00000 0.00021 0.00021 1.91073 D66 -0.09797 0.00000 0.00000 -0.00092 -0.00092 -0.09888 D67 -2.69600 0.00001 0.00000 0.00195 0.00195 -2.69405 D68 -1.77139 0.00000 0.00000 0.00167 0.00167 -1.76972 D69 2.49205 0.00000 0.00000 0.00180 0.00180 2.49386 D70 0.42021 0.00000 0.00000 0.00171 0.00171 0.42192 D71 0.00096 0.00000 0.00000 -0.00221 -0.00221 -0.00125 D72 2.16110 -0.00001 0.00000 -0.00225 -0.00225 2.15885 D73 -2.08807 0.00000 0.00000 -0.00239 -0.00239 -2.09046 D74 -2.15915 0.00001 0.00000 -0.00221 -0.00221 -2.16136 D75 0.00099 0.00000 0.00000 -0.00225 -0.00225 -0.00126 D76 2.03501 0.00000 0.00000 -0.00239 -0.00239 2.03262 D77 2.09014 0.00000 0.00000 -0.00236 -0.00236 2.08778 D78 -2.03290 0.00000 0.00000 -0.00240 -0.00240 -2.03530 D79 0.00111 0.00000 0.00000 -0.00255 -0.00255 -0.00143 D80 -0.45470 0.00000 0.00000 -0.00073 -0.00073 -0.45544 D81 1.26723 0.00000 0.00000 -0.00126 -0.00126 1.26597 D82 1.76994 0.00000 0.00000 0.00165 0.00165 1.77159 D83 -0.42171 0.00000 0.00000 0.00172 0.00172 -0.41999 D84 -2.49363 0.00000 0.00000 0.00181 0.00181 -2.49182 D85 0.45537 0.00000 0.00000 -0.00078 -0.00079 0.45458 D86 -1.26618 0.00000 0.00000 -0.00105 -0.00105 -1.26723 D87 0.15739 0.00000 0.00000 0.00015 0.00015 0.15754 D88 2.23995 0.00000 0.00000 0.00009 0.00009 2.24004 D89 -1.92826 0.00000 0.00000 0.00026 0.00026 -1.92801 D90 -0.15774 0.00000 0.00000 0.00069 0.00069 -0.15705 D91 -2.24023 0.00000 0.00000 0.00058 0.00058 -2.23965 D92 1.92783 0.00001 0.00000 0.00079 0.00079 1.92862 D93 0.48282 0.00000 0.00000 0.00005 0.00005 0.48288 D94 1.57600 0.00001 0.00000 -0.00013 -0.00013 1.57588 D95 -1.57597 -0.00001 0.00000 0.00002 0.00002 -1.57595 D96 -0.48279 0.00000 0.00000 -0.00016 -0.00016 -0.48295 D97 2.59491 0.00000 0.00000 0.00031 0.00031 2.59522 D98 -2.59510 0.00001 0.00000 0.00013 0.00013 -2.59497 Item Value Threshold Converged? Maximum Force 0.000047 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.002791 0.001800 NO RMS Displacement 0.000685 0.001200 YES Predicted change in Energy=-1.451871D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.638392 -0.179269 0.045484 2 6 0 -0.696876 -0.840660 0.819130 3 6 0 -0.694899 1.888382 0.819313 4 6 0 -1.637864 1.228487 0.045816 5 6 0 1.220389 -0.170036 -0.295809 6 1 0 0.939603 -0.819969 -1.107706 7 6 0 1.219739 1.219176 -0.294819 8 1 0 0.940643 1.869227 -1.107303 9 1 0 -0.592430 2.968592 0.725856 10 1 0 -0.594688 -1.920777 0.724447 11 6 0 -0.249261 1.302419 2.143637 12 1 0 0.733486 1.706617 2.410132 13 1 0 -0.939342 1.665106 2.918090 14 6 0 -0.249462 -0.255756 2.143169 15 1 0 0.733534 -0.660414 2.408191 16 1 0 -0.938552 -0.618699 2.918420 17 8 0 2.303361 1.672138 0.454324 18 8 0 2.303349 -0.623773 0.453212 19 1 0 -2.203139 1.769415 -0.710648 20 1 0 -2.204087 -0.719365 -0.711286 21 6 0 2.912221 0.523961 1.037339 22 1 0 3.988795 0.523979 0.821421 23 1 0 2.745699 0.523327 2.123297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386513 0.000000 3 C 2.400869 2.729043 0.000000 4 C 1.407756 2.401008 1.386703 0.000000 5 C 2.879097 2.317053 3.024717 3.200342 0.000000 6 H 2.895928 2.528080 3.704074 3.488570 1.077232 7 C 3.200058 3.026090 2.314080 2.877849 1.389213 8 H 3.489509 3.706225 2.527294 2.896365 2.212550 9 H 3.386144 3.811824 1.089076 2.140877 3.765780 10 H 2.140831 1.089064 3.811658 3.386240 2.720390 11 C 2.920160 2.558801 1.515184 2.516851 3.206072 12 H 3.843687 3.326535 2.145700 3.382588 3.328816 13 H 3.484575 3.277695 2.124729 2.988065 4.285013 14 C 2.516995 1.515048 2.558972 2.920536 2.848934 15 H 3.382295 2.145618 3.325856 3.843474 2.790899 16 H 2.989421 2.124780 3.278883 3.486113 3.897896 17 O 4.374046 3.930478 3.028125 3.987100 2.264759 18 O 3.987625 3.030229 3.928670 4.373786 1.392735 19 H 2.165189 3.379576 2.151678 1.088290 3.956527 20 H 1.088308 2.151412 3.379456 2.165164 3.493053 21 C 4.710243 3.864633 3.862706 4.709857 2.263009 22 H 5.723799 4.880344 4.878380 5.723390 3.064952 23 H 4.902163 3.925893 3.924470 4.901919 2.942685 6 7 8 9 10 6 H 0.000000 7 C 2.213001 0.000000 8 H 2.689196 1.077308 0.000000 9 H 4.479092 2.717755 2.630473 0.000000 10 H 2.631086 3.767009 4.480701 4.889369 0.000000 11 C 4.060685 2.847975 3.507956 2.214498 3.538702 12 H 4.336047 2.791200 3.527280 2.487453 4.214684 13 H 5.090488 3.896572 4.447449 2.573969 4.217750 14 C 3.507193 3.205895 4.061708 3.538760 2.214554 15 H 3.525543 3.327990 4.335975 4.214038 2.487505 16 H 4.447209 4.284963 5.091915 4.218506 2.574328 17 O 3.241970 1.393064 2.081952 3.184357 4.623926 18 O 2.082008 2.264999 3.241485 4.622224 3.186598 19 H 4.091380 3.491671 3.170278 2.468998 4.273655 20 H 3.170182 3.956510 4.092305 4.273621 2.468783 21 C 3.209141 2.263286 3.208793 4.284370 4.286381 22 H 3.850363 3.065446 3.849792 5.193543 5.195628 23 H 3.937741 2.942795 3.937823 4.367524 4.369052 11 12 13 14 15 11 C 0.000000 12 H 1.095531 0.000000 13 H 1.098877 1.748741 0.000000 14 C 1.558175 2.210964 2.183151 0.000000 15 H 2.211016 2.367032 2.909735 1.095566 0.000000 16 H 2.183141 2.908807 2.283805 1.098902 1.748698 17 O 3.083237 2.508163 4.072507 3.617440 3.423851 18 O 3.617123 3.424138 4.672220 3.083543 2.507510 19 H 3.490367 4.285671 3.843931 4.007798 4.924964 20 H 4.007436 4.925238 4.523014 3.490474 4.285351 21 C 3.438730 2.833747 4.435535 3.439049 2.833489 22 H 4.507255 3.810469 5.475831 4.507530 3.810165 23 H 3.094703 2.351904 3.938894 3.094892 2.351854 16 17 18 19 20 16 H 0.000000 17 O 4.672227 0.000000 18 O 4.072739 2.295911 0.000000 19 H 4.524644 4.655659 5.233579 0.000000 20 H 3.845319 5.234025 4.656412 2.488779 0.000000 21 C 4.435380 1.424404 1.424508 5.547389 5.547987 22 H 5.475570 2.072128 2.072110 6.499107 6.499760 23 H 3.938293 2.073860 2.073812 5.837377 5.837767 21 22 23 21 C 0.000000 22 H 1.098013 0.000000 23 H 1.098651 1.800047 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.109938 -0.702475 -0.727526 2 6 0 -1.195284 -1.364579 0.077113 3 6 0 -1.192836 1.364462 0.079240 4 6 0 -2.109175 0.705280 -0.726208 5 6 0 0.758765 -0.693576 -0.971782 6 1 0 0.505528 -1.342899 -1.793171 7 6 0 0.758325 0.695636 -0.969858 8 1 0 0.507024 1.346296 -1.790882 9 1 0 -1.087071 2.444714 -0.009949 10 1 0 -1.090136 -2.444652 -0.014797 11 6 0 -0.792415 0.777507 1.417496 12 1 0 0.180812 1.181328 1.717404 13 1 0 -1.508269 1.139803 2.168380 14 6 0 -0.792872 -0.780667 1.415950 15 1 0 0.180511 -1.185701 1.713838 16 1 0 -1.507891 -1.144002 2.167164 17 8 0 1.816029 1.147871 -0.184128 18 8 0 1.815653 -1.148038 -0.186820 19 1 0 -2.648407 1.246836 -1.501012 20 1 0 -2.649768 -1.241942 -1.503395 21 6 0 2.404590 -0.000823 0.418386 22 1 0 3.487860 -0.000871 0.239058 23 1 0 2.201379 -0.002164 1.498079 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100804 1.0126695 0.9486092 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.5227379156 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jed15\3rd Year Computational\JMOL MO opt\jed15- exo TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000950 0.000001 0.000222 Ang= -0.11 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.488668854 A.U. after 8 cycles NFock= 8 Conv=0.40D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000043128 0.000011385 -0.000011063 2 6 0.000056763 -0.000012683 -0.000012071 3 6 -0.000041306 -0.000013799 0.000012774 4 6 0.000037864 0.000001363 0.000009156 5 6 -0.000076054 -0.000017371 0.000027466 6 1 0.000018219 -0.000000155 -0.000016865 7 6 0.000068203 0.000006715 -0.000020545 8 1 -0.000016339 -0.000000234 0.000013456 9 1 0.000011346 -0.000002232 -0.000008639 10 1 -0.000016051 -0.000002884 0.000007606 11 6 -0.000000527 0.000004496 -0.000008784 12 1 0.000012054 0.000002933 -0.000005147 13 1 0.000000705 0.000000169 0.000002258 14 6 -0.000003050 0.000003020 0.000023543 15 1 -0.000001970 -0.000000852 -0.000015982 16 1 0.000003360 0.000001764 -0.000000274 17 8 -0.000011257 -0.000008719 0.000008630 18 8 0.000018842 0.000013975 -0.000002612 19 1 0.000002048 0.000000873 -0.000002393 20 1 -0.000001402 0.000001840 0.000001419 21 6 -0.000009968 0.000004953 -0.000006276 22 1 -0.000000003 0.000005361 -0.000000519 23 1 -0.000008349 0.000000082 0.000004861 ------------------------------------------------------------------- Cartesian Forces: Max 0.000076054 RMS 0.000019052 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000028413 RMS 0.000005261 Search for a saddle point. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.03901 0.00078 0.00120 0.00218 0.00464 Eigenvalues --- 0.00516 0.01369 0.01410 0.01471 0.01492 Eigenvalues --- 0.01791 0.01985 0.02297 0.02351 0.02521 Eigenvalues --- 0.02900 0.03113 0.03311 0.03332 0.03729 Eigenvalues --- 0.04110 0.04285 0.04726 0.04992 0.05274 Eigenvalues --- 0.05289 0.05447 0.05457 0.06146 0.06462 Eigenvalues --- 0.08226 0.08331 0.08878 0.09345 0.11186 Eigenvalues --- 0.11771 0.12153 0.12716 0.15481 0.16204 Eigenvalues --- 0.16907 0.18909 0.23040 0.23907 0.25522 Eigenvalues --- 0.26020 0.27569 0.28225 0.29804 0.30386 Eigenvalues --- 0.30981 0.32066 0.33292 0.33991 0.35163 Eigenvalues --- 0.35184 0.36041 0.36145 0.38804 0.38924 Eigenvalues --- 0.40716 0.40980 0.43196 Eigenvectors required to have negative eigenvalues: R8 R4 D58 D60 D63 1 0.56539 0.56463 -0.17146 0.17127 0.14971 D67 R13 D56 D54 D3 1 -0.14962 -0.13129 -0.11583 0.11533 -0.10622 RFO step: Lambda0=1.641830991D-09 Lambda=-2.88060305D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00059584 RMS(Int)= 0.00000043 Iteration 2 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62013 0.00003 0.00000 0.00017 0.00017 2.62030 R2 2.66027 0.00000 0.00000 0.00000 0.00000 2.66027 R3 2.05660 0.00000 0.00000 -0.00002 -0.00002 2.05659 R4 4.37859 -0.00001 0.00000 -0.00291 -0.00291 4.37568 R5 2.05803 0.00000 0.00000 0.00001 0.00001 2.05804 R6 2.86303 0.00001 0.00000 0.00014 0.00014 2.86317 R7 2.62049 -0.00002 0.00000 -0.00018 -0.00018 2.62031 R8 4.37298 0.00000 0.00000 0.00311 0.00311 4.37608 R9 2.05805 0.00000 0.00000 -0.00001 -0.00001 2.05805 R10 2.86328 -0.00001 0.00000 -0.00012 -0.00012 2.86316 R11 2.05657 0.00000 0.00000 0.00002 0.00002 2.05659 R12 2.03567 0.00001 0.00000 0.00007 0.00007 2.03574 R13 2.62523 0.00000 0.00000 0.00002 0.00002 2.62525 R14 2.63189 0.00001 0.00000 0.00031 0.00031 2.63220 R15 2.03582 -0.00001 0.00000 -0.00007 -0.00007 2.03575 R16 2.63251 -0.00001 0.00000 -0.00031 -0.00031 2.63219 R17 2.07025 0.00000 0.00000 0.00003 0.00003 2.07028 R18 2.07658 0.00000 0.00000 0.00002 0.00002 2.07659 R19 2.94452 0.00000 0.00000 0.00001 0.00001 2.94453 R20 4.44445 -0.00001 0.00000 -0.00370 -0.00370 4.44075 R21 2.07032 0.00000 0.00000 -0.00003 -0.00003 2.07029 R22 2.07662 0.00000 0.00000 -0.00003 -0.00003 2.07660 R23 4.44436 0.00000 0.00000 -0.00312 -0.00311 4.44125 R24 2.69173 -0.00001 0.00000 0.00006 0.00006 2.69179 R25 2.69193 0.00000 0.00000 -0.00015 -0.00015 2.69178 R26 2.07494 0.00000 0.00000 -0.00003 -0.00003 2.07491 R27 2.07615 0.00000 0.00000 0.00003 0.00003 2.07618 A1 2.06761 -0.00001 0.00000 -0.00021 -0.00021 2.06740 A2 2.09929 0.00001 0.00000 0.00010 0.00010 2.09939 A3 2.09051 0.00001 0.00000 0.00003 0.00003 2.09054 A4 1.72676 0.00000 0.00000 0.00063 0.00063 1.72739 A5 2.08094 0.00000 0.00000 -0.00011 -0.00011 2.08083 A6 2.09903 0.00000 0.00000 -0.00030 -0.00030 2.09873 A7 1.73917 0.00001 0.00000 0.00004 0.00004 1.73920 A8 1.63527 0.00000 0.00000 0.00059 0.00059 1.63586 A9 2.01658 0.00000 0.00000 -0.00015 -0.00015 2.01642 A10 1.72790 0.00000 0.00000 -0.00057 -0.00057 1.72733 A11 2.08072 0.00000 0.00000 0.00009 0.00009 2.08081 A12 2.09844 0.00001 0.00000 0.00037 0.00037 2.09881 A13 1.73926 -0.00001 0.00000 0.00006 0.00006 1.73932 A14 1.63647 0.00000 0.00000 -0.00081 -0.00081 1.63566 A15 2.01630 0.00000 0.00000 0.00013 0.00013 2.01643 A16 2.06719 0.00001 0.00000 0.00023 0.00023 2.06742 A17 2.09057 -0.00001 0.00000 -0.00003 -0.00003 2.09054 A18 2.09948 -0.00001 0.00000 -0.00010 -0.00010 2.09938 A19 1.54315 0.00001 0.00000 0.00104 0.00104 1.54419 A20 1.86366 0.00001 0.00000 0.00065 0.00065 1.86432 A21 1.86537 0.00001 0.00000 0.00014 0.00014 1.86551 A22 2.21899 0.00000 0.00000 -0.00048 -0.00048 2.21851 A23 1.99485 0.00000 0.00000 -0.00033 -0.00033 1.99452 A24 1.90262 -0.00001 0.00000 -0.00033 -0.00034 1.90229 A25 1.86494 -0.00001 0.00000 -0.00066 -0.00066 1.86428 A26 1.54505 0.00000 0.00000 -0.00090 -0.00090 1.54415 A27 1.86571 0.00000 0.00000 -0.00014 -0.00014 1.86556 A28 2.21804 0.00000 0.00000 0.00051 0.00051 2.21855 A29 1.90199 0.00001 0.00000 0.00028 0.00027 1.90227 A30 1.99423 0.00000 0.00000 0.00029 0.00029 1.99453 A31 1.91109 0.00000 0.00000 -0.00013 -0.00013 1.91096 A32 1.87932 0.00000 0.00000 0.00019 0.00019 1.87951 A33 1.96755 0.00000 0.00000 -0.00004 -0.00004 1.96751 A34 1.84432 0.00000 0.00000 -0.00005 -0.00005 1.84427 A35 1.94888 0.00000 0.00000 0.00005 0.00005 1.94893 A36 1.90729 0.00000 0.00000 -0.00001 -0.00001 1.90729 A37 2.15579 0.00000 0.00000 0.00003 0.00003 2.15582 A38 1.96748 0.00000 0.00000 0.00005 0.00005 1.96753 A39 1.91111 0.00000 0.00000 -0.00007 -0.00007 1.91103 A40 1.87952 0.00000 0.00000 -0.00009 -0.00009 1.87943 A41 1.94891 0.00000 0.00000 0.00000 0.00000 1.94891 A42 1.90726 0.00000 0.00000 0.00002 0.00002 1.90728 A43 1.84418 0.00000 0.00000 0.00010 0.00010 1.84428 A44 2.15609 0.00000 0.00000 -0.00052 -0.00052 2.15557 A45 1.86556 0.00000 0.00000 -0.00011 -0.00011 1.86545 A46 1.86544 0.00000 0.00000 0.00001 0.00001 1.86544 A47 1.87436 0.00000 0.00000 -0.00004 -0.00004 1.87432 A48 1.91623 0.00000 0.00000 -0.00008 -0.00008 1.91615 A49 1.91798 0.00000 0.00000 -0.00009 -0.00009 1.91789 A50 1.91607 0.00000 0.00000 0.00008 0.00008 1.91615 A51 1.91779 0.00000 0.00000 0.00010 0.00010 1.91789 A52 1.92089 0.00000 0.00000 0.00003 0.00003 1.92092 A53 1.05465 0.00000 0.00000 0.00092 0.00092 1.05556 A54 1.82341 0.00000 0.00000 0.00045 0.00045 1.82386 A55 1.82317 0.00000 0.00000 0.00085 0.00085 1.82402 D1 -1.13872 0.00001 0.00000 -0.00016 -0.00016 -1.13888 D2 -2.99578 0.00000 0.00000 -0.00057 -0.00057 -2.99635 D3 0.60013 0.00000 0.00000 0.00085 0.00085 0.60098 D4 1.76044 0.00000 0.00000 -0.00053 -0.00053 1.75991 D5 -0.09662 -0.00001 0.00000 -0.00094 -0.00094 -0.09755 D6 -2.78389 0.00000 0.00000 0.00048 0.00048 -2.78341 D7 0.00079 -0.00001 0.00000 -0.00077 -0.00077 0.00002 D8 2.90044 0.00000 0.00000 -0.00034 -0.00034 2.90009 D9 -2.89963 0.00000 0.00000 -0.00041 -0.00041 -2.90004 D10 0.00002 0.00000 0.00000 0.00002 0.00002 0.00004 D11 -1.25632 0.00000 0.00000 0.00013 0.00013 -1.25619 D12 0.98642 0.00000 0.00000 0.00012 0.00012 0.98654 D13 3.02069 -0.00001 0.00000 0.00013 0.00013 3.02082 D14 0.87086 0.00000 0.00000 0.00021 0.00021 0.87107 D15 3.11360 0.00000 0.00000 0.00021 0.00021 3.11380 D16 -1.13531 -0.00001 0.00000 0.00021 0.00021 -1.13511 D17 2.90756 0.00000 0.00000 0.00019 0.00019 2.90775 D18 -1.13289 0.00001 0.00000 0.00019 0.00019 -1.13270 D19 0.90139 0.00000 0.00000 0.00019 0.00019 0.90158 D20 -0.56812 0.00000 0.00000 -0.00131 -0.00131 -0.56943 D21 -2.74899 0.00000 0.00000 -0.00129 -0.00129 -2.75027 D22 1.53705 0.00000 0.00000 -0.00132 -0.00132 1.53573 D23 1.22234 0.00000 0.00000 -0.00027 -0.00027 1.22207 D24 -0.95853 0.00000 0.00000 -0.00024 -0.00024 -0.95878 D25 -2.95568 0.00000 0.00000 -0.00028 -0.00028 -2.95596 D26 3.01183 0.00001 0.00000 0.00004 0.00004 3.01188 D27 0.83096 0.00001 0.00000 0.00007 0.00007 0.83103 D28 -1.16619 0.00001 0.00000 0.00004 0.00004 -1.16615 D29 1.13894 0.00001 0.00000 -0.00020 -0.00020 1.13874 D30 -1.75943 0.00000 0.00000 -0.00064 -0.00064 -1.76007 D31 2.99676 0.00000 0.00000 -0.00046 -0.00046 2.99630 D32 0.09839 -0.00001 0.00000 -0.00090 -0.00090 0.09749 D33 -0.60189 0.00000 0.00000 0.00102 0.00102 -0.60087 D34 2.78292 0.00000 0.00000 0.00058 0.00058 2.78350 D35 -0.98664 0.00000 0.00000 0.00017 0.00017 -0.98647 D36 1.25604 0.00000 0.00000 0.00024 0.00024 1.25628 D37 -3.02097 0.00000 0.00000 0.00025 0.00025 -3.02073 D38 -3.11396 0.00000 0.00000 0.00023 0.00023 -3.11373 D39 -0.87129 0.00000 0.00000 0.00031 0.00031 -0.87098 D40 1.13489 0.00000 0.00000 0.00031 0.00031 1.13520 D41 1.13253 0.00001 0.00000 0.00026 0.00026 1.13279 D42 -2.90798 0.00000 0.00000 0.00034 0.00034 -2.90764 D43 -0.90181 0.00000 0.00000 0.00034 0.00034 -0.90146 D44 2.75133 0.00000 0.00000 -0.00154 -0.00154 2.74979 D45 -1.53466 0.00000 0.00000 -0.00156 -0.00156 -1.53622 D46 0.57046 0.00000 0.00000 -0.00147 -0.00147 0.56899 D47 0.95892 0.00000 0.00000 -0.00045 -0.00045 0.95847 D48 2.95612 0.00000 0.00000 -0.00048 -0.00048 2.95564 D49 -1.22194 0.00000 0.00000 -0.00038 -0.00038 -1.22233 D50 -0.83125 0.00001 0.00000 -0.00013 -0.00013 -0.83138 D51 1.16595 0.00000 0.00000 -0.00015 -0.00015 1.16580 D52 -3.01211 0.00001 0.00000 -0.00006 -0.00006 -3.01217 D53 0.00005 0.00000 0.00000 -0.00007 -0.00007 -0.00002 D54 -1.76726 0.00001 0.00000 0.00145 0.00145 -1.76581 D55 2.01016 -0.00001 0.00000 -0.00045 -0.00045 2.00971 D56 1.76421 0.00001 0.00000 0.00163 0.00163 1.76585 D57 -0.00310 0.00002 0.00000 0.00315 0.00315 0.00005 D58 -2.50886 0.00001 0.00000 0.00126 0.00126 -2.50761 D59 -2.00931 -0.00001 0.00000 -0.00041 -0.00041 -2.00972 D60 2.50656 0.00000 0.00000 0.00111 0.00111 2.50767 D61 0.00080 -0.00001 0.00000 -0.00079 -0.00079 0.00001 D62 -1.91065 0.00000 0.00000 0.00062 0.00062 -1.91003 D63 2.69626 -0.00001 0.00000 -0.00053 -0.00053 2.69573 D64 0.09761 0.00001 0.00000 0.00129 0.00129 0.09890 D65 1.91073 0.00000 0.00000 -0.00074 -0.00074 1.90999 D66 -0.09888 0.00001 0.00000 -0.00003 -0.00003 -0.09891 D67 -2.69405 0.00000 0.00000 -0.00175 -0.00175 -2.69579 D68 -1.76972 0.00000 0.00000 -0.00180 -0.00180 -1.77152 D69 2.49386 0.00000 0.00000 -0.00193 -0.00193 2.49193 D70 0.42192 0.00000 0.00000 -0.00192 -0.00192 0.42000 D71 -0.00125 0.00000 0.00000 0.00153 0.00153 0.00028 D72 2.15885 0.00000 0.00000 0.00146 0.00146 2.16032 D73 -2.09046 0.00000 0.00000 0.00160 0.00160 -2.08886 D74 -2.16136 0.00000 0.00000 0.00170 0.00170 -2.15966 D75 -0.00126 0.00000 0.00000 0.00163 0.00163 0.00038 D76 2.03262 0.00000 0.00000 0.00177 0.00177 2.03439 D77 2.08778 0.00000 0.00000 0.00173 0.00173 2.08951 D78 -2.03530 0.00000 0.00000 0.00167 0.00167 -2.03364 D79 -0.00143 0.00000 0.00000 0.00180 0.00180 0.00037 D80 -0.45544 0.00000 0.00000 0.00118 0.00118 -0.45425 D81 1.26597 0.00000 0.00000 0.00209 0.00209 1.26806 D82 1.77159 0.00000 0.00000 -0.00049 -0.00049 1.77110 D83 -0.41999 0.00000 0.00000 -0.00049 -0.00049 -0.42049 D84 -2.49182 0.00000 0.00000 -0.00058 -0.00058 -2.49239 D85 0.45458 0.00000 0.00000 -0.00012 -0.00012 0.45446 D86 -1.26723 0.00000 0.00000 -0.00035 -0.00035 -1.26758 D87 0.15754 0.00000 0.00000 0.00081 0.00081 0.15835 D88 2.24004 0.00000 0.00000 0.00084 0.00084 2.24088 D89 -1.92801 0.00000 0.00000 0.00077 0.00077 -1.92724 D90 -0.15705 0.00000 0.00000 -0.00129 -0.00130 -0.15835 D91 -2.23965 0.00000 0.00000 -0.00122 -0.00122 -2.24087 D92 1.92862 0.00000 0.00000 -0.00137 -0.00137 1.92725 D93 0.48288 0.00000 0.00000 -0.00057 -0.00057 0.48231 D94 1.57588 0.00000 0.00000 0.00059 0.00059 1.57647 D95 -1.57595 -0.00001 0.00000 -0.00053 -0.00053 -1.57647 D96 -0.48295 0.00000 0.00000 0.00064 0.00064 -0.48231 D97 2.59522 -0.00001 0.00000 -0.00071 -0.00071 2.59451 D98 -2.59497 0.00000 0.00000 0.00046 0.00046 -2.59451 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.003052 0.001800 NO RMS Displacement 0.000596 0.001200 YES Predicted change in Energy=-1.432078D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.638211 -0.179354 0.045461 2 6 0 -0.695925 -0.840370 0.818647 3 6 0 -0.695746 1.888686 0.819749 4 6 0 -1.638124 1.228401 0.046041 5 6 0 1.219962 -0.170300 -0.295792 6 1 0 0.939948 -0.819942 -1.108238 7 6 0 1.220166 1.218921 -0.295271 8 1 0 0.940309 1.869286 -1.107193 9 1 0 -0.593417 2.968887 0.726103 10 1 0 -0.593725 -1.920510 0.724171 11 6 0 -0.248865 1.302694 2.143568 12 1 0 0.734212 1.706862 2.408955 13 1 0 -0.938008 1.665379 2.918870 14 6 0 -0.249178 -0.255484 2.143004 15 1 0 0.733646 -0.660221 2.408471 16 1 0 -0.938760 -0.618441 2.917790 17 8 0 2.303590 1.671777 0.453913 18 8 0 2.303242 -0.624062 0.453055 19 1 0 -2.203711 1.769260 -0.710251 20 1 0 -2.203838 -0.719519 -0.711297 21 6 0 2.911704 0.523541 1.037669 22 1 0 3.988473 0.523458 0.822808 23 1 0 2.744084 0.523157 2.123476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386601 0.000000 3 C 2.400948 2.729056 0.000000 4 C 1.407755 2.400931 1.386606 0.000000 5 C 2.878487 2.315510 3.025524 3.200293 0.000000 6 H 2.896252 2.527723 3.705306 3.489201 1.077270 7 C 3.200248 3.025375 2.315723 2.878612 1.389221 8 H 3.489169 3.705179 2.527876 2.896377 2.212801 9 H 3.386191 3.811759 1.089071 2.140839 3.766578 10 H 2.140846 1.089070 3.811760 3.386188 2.719011 11 C 2.920411 2.558906 1.515120 2.516979 3.205876 12 H 3.843475 3.326073 2.145558 3.382346 3.327965 13 H 3.485656 3.278462 2.124821 2.989023 4.284927 14 C 2.516921 1.515123 2.558885 2.920332 2.848395 15 H 3.382418 2.145616 3.326278 3.843600 2.790979 16 H 2.988695 2.124764 3.278188 3.485237 3.897181 17 O 4.373936 3.929504 3.029341 3.987488 2.264852 18 O 3.987349 3.029100 3.929669 4.373974 1.392899 19 H 2.165176 3.379514 2.151539 1.088299 3.956666 20 H 1.088299 2.151542 3.379523 2.165175 3.492376 21 C 4.709592 3.863057 3.863264 4.709681 2.263079 22 H 5.723441 4.878896 4.879115 5.723540 3.065488 23 H 4.900630 3.923703 3.923877 4.900700 2.942225 6 7 8 9 10 6 H 0.000000 7 C 2.212780 0.000000 8 H 2.689228 1.077271 0.000000 9 H 4.480093 2.719314 2.631047 0.000000 10 H 2.630804 3.766363 4.479923 4.889397 0.000000 11 C 4.061170 2.848333 3.507507 2.214526 3.538737 12 H 4.335633 2.790534 3.525926 2.487428 4.214231 13 H 5.091280 3.897144 4.447339 2.574122 4.218273 14 C 3.507593 3.205935 4.061195 3.538739 2.214523 15 H 3.526374 3.328377 4.336013 4.214485 2.487390 16 H 4.447364 4.284929 5.091185 4.218018 2.574178 17 O 3.241681 1.392897 2.081970 3.185787 4.622986 18 O 2.081965 2.264869 3.241719 4.623253 3.185389 19 H 4.092059 3.492566 3.170557 2.468859 4.273643 20 H 3.170337 3.956567 4.091980 4.273630 2.468888 21 C 3.209000 2.263091 3.209028 4.285168 4.284822 22 H 3.850606 3.065500 3.850644 5.194534 5.194155 23 H 3.937359 2.942235 3.937371 4.367283 4.366982 11 12 13 14 15 11 C 0.000000 12 H 1.095546 0.000000 13 H 1.098886 1.748728 0.000000 14 C 1.558178 2.211014 2.183155 0.000000 15 H 2.211003 2.367083 2.909183 1.095549 0.000000 16 H 2.183148 2.909429 2.283820 1.098888 1.748740 17 O 3.083210 2.507264 4.072347 3.617179 3.423921 18 O 3.617108 3.423537 4.671989 3.083281 2.507706 19 H 3.490471 4.285409 3.844907 4.007599 4.925126 20 H 4.007683 4.924980 4.524176 3.490424 4.285473 21 C 3.437919 2.832340 4.434297 3.437996 2.832724 22 H 4.506289 3.808743 5.474273 4.506368 3.809111 23 H 3.092867 2.349945 3.936384 3.092940 2.350206 16 17 18 19 20 16 H 0.000000 17 O 4.672111 0.000000 18 O 4.072533 2.295839 0.000000 19 H 4.523703 4.656237 5.233918 0.000000 20 H 3.844595 5.233824 4.656028 2.488779 0.000000 21 C 4.434529 1.424437 1.424426 5.547478 5.547328 22 H 5.474532 2.072088 2.072082 6.499649 6.499475 23 H 3.936689 2.073838 2.073827 5.836391 5.836275 21 22 23 21 C 0.000000 22 H 1.097996 0.000000 23 H 1.098669 1.800067 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.109575 -0.704028 -0.726606 2 6 0 -1.193909 -1.364519 0.078359 3 6 0 -1.194148 1.364537 0.078121 4 6 0 -2.109704 0.703727 -0.726717 5 6 0 0.758510 -0.694695 -0.970917 6 1 0 0.506249 -1.344777 -1.792056 7 6 0 0.758503 0.694526 -0.971074 8 1 0 0.506200 1.344451 -1.792325 9 1 0 -1.088858 2.444708 -0.012540 10 1 0 -1.088420 -2.444689 -0.012070 11 6 0 -0.792253 0.779261 1.416598 12 1 0 0.181220 1.183711 1.714911 13 1 0 -1.507296 1.142217 2.167948 14 6 0 -0.792330 -0.778917 1.416792 15 1 0 0.181000 -1.183371 1.715576 16 1 0 -1.507694 -1.141603 2.167970 17 8 0 1.815883 1.147916 -0.185869 18 8 0 1.815884 -1.147923 -0.185606 19 1 0 -2.649441 1.244129 -1.501988 20 1 0 -2.649185 -1.244650 -1.501810 21 6 0 2.404048 0.000060 0.418704 22 1 0 3.487473 0.000041 0.240415 23 1 0 2.199769 0.000180 1.498214 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100582 1.0127514 0.9486924 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.5347639371 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jed15\3rd Year Computational\JMOL MO opt\jed15- exo TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000602 -0.000029 -0.000138 Ang= 0.07 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.488668994 A.U. after 8 cycles NFock= 8 Conv=0.45D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004131 0.000000491 -0.000001895 2 6 0.000004812 -0.000000574 0.000001045 3 6 -0.000003195 -0.000003914 -0.000001523 4 6 0.000004025 0.000001884 0.000005153 5 6 -0.000008896 -0.000002830 0.000000828 6 1 -0.000000579 -0.000000737 -0.000000755 7 6 0.000002524 0.000001279 -0.000002411 8 1 -0.000001460 -0.000000725 0.000000930 9 1 0.000001456 -0.000000341 -0.000001578 10 1 -0.000001479 -0.000000166 -0.000001230 11 6 0.000000396 0.000001216 -0.000001476 12 1 0.000000118 0.000000790 0.000002687 13 1 -0.000001418 0.000000484 -0.000000343 14 6 -0.000000461 0.000000015 0.000004010 15 1 -0.000000909 -0.000000940 -0.000002368 16 1 0.000001504 -0.000000266 0.000001314 17 8 0.000000851 0.000004326 0.000001844 18 8 0.000001939 -0.000002879 -0.000002500 19 1 0.000000742 -0.000000055 -0.000000661 20 1 0.000000530 0.000000325 -0.000000210 21 6 0.000003553 0.000001458 0.000000665 22 1 -0.000000310 0.000000599 -0.000000195 23 1 0.000000390 0.000000561 -0.000001332 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008896 RMS 0.000002210 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004816 RMS 0.000000913 Search for a saddle point. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03855 0.00092 0.00099 0.00219 0.00472 Eigenvalues --- 0.00513 0.01369 0.01410 0.01474 0.01492 Eigenvalues --- 0.01785 0.01985 0.02298 0.02350 0.02522 Eigenvalues --- 0.02898 0.03113 0.03308 0.03331 0.03729 Eigenvalues --- 0.04109 0.04285 0.04726 0.04988 0.05274 Eigenvalues --- 0.05289 0.05447 0.05454 0.06142 0.06462 Eigenvalues --- 0.08226 0.08331 0.08880 0.09351 0.11186 Eigenvalues --- 0.11771 0.12153 0.12717 0.15482 0.16208 Eigenvalues --- 0.16907 0.18919 0.23065 0.23907 0.25522 Eigenvalues --- 0.26020 0.27572 0.28224 0.29804 0.30386 Eigenvalues --- 0.30981 0.32067 0.33296 0.33998 0.35163 Eigenvalues --- 0.35185 0.36041 0.36145 0.38805 0.38924 Eigenvalues --- 0.40719 0.40984 0.43196 Eigenvectors required to have negative eigenvalues: R8 R4 D60 D58 D67 1 0.56549 0.56466 0.17122 -0.17101 -0.14953 D63 R13 D54 D56 D33 1 0.14930 -0.13088 0.11621 -0.11584 0.10668 RFO step: Lambda0=5.852388713D-11 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00010430 RMS(Int)= 0.00000002 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 2.62030 0.00000 0.00000 0.00000 0.00000 2.62030 R2 2.66027 0.00000 0.00000 0.00000 0.00000 2.66027 R3 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R4 4.37568 0.00000 0.00000 0.00021 0.00021 4.37589 R5 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R6 2.86317 0.00000 0.00000 0.00000 0.00000 2.86316 R7 2.62031 0.00000 0.00000 -0.00001 -0.00001 2.62029 R8 4.37608 0.00000 0.00000 -0.00019 -0.00019 4.37589 R9 2.05805 0.00000 0.00000 0.00000 0.00000 2.05804 R10 2.86316 0.00000 0.00000 0.00000 0.00000 2.86317 R11 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R12 2.03574 0.00000 0.00000 0.00000 0.00000 2.03575 R13 2.62525 0.00000 0.00000 0.00000 0.00000 2.62525 R14 2.63220 0.00000 0.00000 0.00000 0.00000 2.63220 R15 2.03575 0.00000 0.00000 0.00000 0.00000 2.03574 R16 2.63219 0.00000 0.00000 0.00001 0.00001 2.63221 R17 2.07028 0.00000 0.00000 0.00000 0.00000 2.07029 R18 2.07659 0.00000 0.00000 0.00000 0.00000 2.07660 R19 2.94453 0.00000 0.00000 0.00001 0.00001 2.94454 R20 4.44075 0.00000 0.00000 0.00050 0.00050 4.44125 R21 2.07029 0.00000 0.00000 0.00000 0.00000 2.07028 R22 2.07660 0.00000 0.00000 0.00000 0.00000 2.07660 R23 4.44125 0.00000 0.00000 -0.00016 -0.00016 4.44109 R24 2.69179 0.00000 0.00000 0.00000 0.00000 2.69179 R25 2.69178 0.00000 0.00000 0.00002 0.00002 2.69180 R26 2.07491 0.00000 0.00000 0.00000 0.00000 2.07491 R27 2.07618 0.00000 0.00000 0.00000 0.00000 2.07618 A1 2.06740 0.00000 0.00000 0.00001 0.00001 2.06741 A2 2.09939 0.00000 0.00000 -0.00001 -0.00001 2.09938 A3 2.09054 0.00000 0.00000 0.00000 0.00000 2.09054 A4 1.72739 0.00000 0.00000 -0.00005 -0.00005 1.72734 A5 2.08083 0.00000 0.00000 -0.00002 -0.00002 2.08081 A6 2.09873 0.00000 0.00000 0.00005 0.00005 2.09878 A7 1.73920 0.00000 0.00000 0.00004 0.00004 1.73924 A8 1.63586 0.00000 0.00000 -0.00008 -0.00008 1.63577 A9 2.01642 0.00000 0.00000 0.00002 0.00002 2.01644 A10 1.72733 0.00000 0.00000 0.00002 0.00002 1.72735 A11 2.08081 0.00000 0.00000 0.00001 0.00001 2.08082 A12 2.09881 0.00000 0.00000 -0.00004 -0.00004 2.09877 A13 1.73932 0.00000 0.00000 -0.00008 -0.00008 1.73924 A14 1.63566 0.00000 0.00000 0.00012 0.00012 1.63578 A15 2.01643 0.00000 0.00000 0.00000 0.00000 2.01643 A16 2.06742 0.00000 0.00000 -0.00001 -0.00001 2.06741 A17 2.09054 0.00000 0.00000 -0.00001 -0.00001 2.09053 A18 2.09938 0.00000 0.00000 0.00000 0.00000 2.09938 A19 1.54419 0.00000 0.00000 -0.00005 -0.00005 1.54414 A20 1.86432 0.00000 0.00000 -0.00002 -0.00002 1.86430 A21 1.86551 0.00000 0.00000 0.00005 0.00005 1.86557 A22 2.21851 0.00000 0.00000 0.00002 0.00002 2.21854 A23 1.99452 0.00000 0.00000 0.00000 0.00000 1.99452 A24 1.90229 0.00000 0.00000 -0.00001 -0.00001 1.90228 A25 1.86428 0.00000 0.00000 0.00002 0.00002 1.86429 A26 1.54415 0.00000 0.00000 0.00000 0.00000 1.54415 A27 1.86556 0.00000 0.00000 -0.00001 -0.00001 1.86556 A28 2.21855 0.00000 0.00000 -0.00002 -0.00002 2.21853 A29 1.90227 0.00000 0.00000 0.00002 0.00002 1.90228 A30 1.99453 0.00000 0.00000 0.00000 0.00000 1.99452 A31 1.91096 0.00000 0.00000 0.00005 0.00005 1.91100 A32 1.87951 0.00000 0.00000 -0.00005 -0.00005 1.87945 A33 1.96751 0.00000 0.00000 0.00001 0.00001 1.96752 A34 1.84427 0.00000 0.00000 0.00001 0.00001 1.84428 A35 1.94893 0.00000 0.00000 -0.00001 -0.00001 1.94892 A36 1.90729 0.00000 0.00000 -0.00001 -0.00001 1.90728 A37 2.15582 0.00000 0.00000 -0.00017 -0.00017 2.15565 A38 1.96753 0.00000 0.00000 -0.00002 -0.00002 1.96751 A39 1.91103 0.00000 0.00000 -0.00004 -0.00004 1.91099 A40 1.87943 0.00000 0.00000 0.00005 0.00005 1.87948 A41 1.94891 0.00000 0.00000 0.00001 0.00001 1.94893 A42 1.90728 0.00000 0.00000 0.00001 0.00001 1.90728 A43 1.84428 0.00000 0.00000 -0.00001 -0.00001 1.84427 A44 2.15557 0.00000 0.00000 0.00016 0.00016 2.15572 A45 1.86545 0.00000 0.00000 -0.00001 -0.00001 1.86544 A46 1.86544 0.00000 0.00000 0.00000 0.00000 1.86545 A47 1.87432 0.00000 0.00000 0.00000 0.00000 1.87432 A48 1.91615 0.00000 0.00000 0.00001 0.00001 1.91615 A49 1.91789 0.00000 0.00000 -0.00001 -0.00001 1.91788 A50 1.91615 0.00000 0.00000 0.00000 0.00000 1.91615 A51 1.91789 0.00000 0.00000 0.00000 0.00000 1.91789 A52 1.92092 0.00000 0.00000 0.00000 0.00000 1.92092 A53 1.05556 0.00000 0.00000 -0.00004 -0.00004 1.05553 A54 1.82386 0.00000 0.00000 0.00011 0.00011 1.82397 A55 1.82402 0.00000 0.00000 -0.00007 -0.00007 1.82395 D1 -1.13888 0.00000 0.00000 0.00006 0.00006 -1.13883 D2 -2.99635 0.00000 0.00000 0.00005 0.00005 -2.99630 D3 0.60098 0.00000 0.00000 -0.00006 -0.00006 0.60092 D4 1.75991 0.00000 0.00000 0.00003 0.00003 1.75994 D5 -0.09755 0.00000 0.00000 0.00002 0.00002 -0.09753 D6 -2.78341 0.00000 0.00000 -0.00009 -0.00009 -2.78350 D7 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D8 2.90009 0.00000 0.00000 -0.00006 -0.00006 2.90003 D9 -2.90004 0.00000 0.00000 0.00001 0.00001 -2.90002 D10 0.00004 0.00000 0.00000 -0.00003 -0.00003 0.00000 D11 -1.25619 0.00000 0.00000 -0.00002 -0.00002 -1.25622 D12 0.98654 0.00000 0.00000 -0.00002 -0.00002 0.98652 D13 3.02082 0.00000 0.00000 -0.00001 -0.00001 3.02080 D14 0.87107 0.00000 0.00000 -0.00005 -0.00005 0.87102 D15 3.11380 0.00000 0.00000 -0.00005 -0.00005 3.11376 D16 -1.13511 0.00000 0.00000 -0.00004 -0.00004 -1.13515 D17 2.90775 0.00000 0.00000 -0.00005 -0.00005 2.90771 D18 -1.13270 0.00000 0.00000 -0.00004 -0.00004 -1.13274 D19 0.90158 0.00000 0.00000 -0.00004 -0.00004 0.90154 D20 -0.56943 0.00000 0.00000 0.00024 0.00024 -0.56918 D21 -2.75027 0.00000 0.00000 0.00027 0.00027 -2.75000 D22 1.53573 0.00000 0.00000 0.00028 0.00028 1.53601 D23 1.22207 0.00000 0.00000 0.00015 0.00015 1.22221 D24 -0.95878 0.00000 0.00000 0.00017 0.00017 -0.95861 D25 -2.95596 0.00000 0.00000 0.00018 0.00018 -2.95578 D26 3.01188 0.00000 0.00000 0.00015 0.00015 3.01203 D27 0.83103 0.00000 0.00000 0.00017 0.00017 0.83121 D28 -1.16615 0.00000 0.00000 0.00018 0.00018 -1.16597 D29 1.13874 0.00000 0.00000 0.00008 0.00008 1.13882 D30 -1.76007 0.00000 0.00000 0.00013 0.00013 -1.75994 D31 2.99630 0.00000 0.00000 0.00000 0.00000 2.99630 D32 0.09749 0.00000 0.00000 0.00005 0.00005 0.09754 D33 -0.60087 0.00000 0.00000 -0.00007 -0.00007 -0.60094 D34 2.78350 0.00000 0.00000 -0.00002 -0.00002 2.78348 D35 -0.98647 0.00000 0.00000 -0.00004 -0.00004 -0.98651 D36 1.25628 0.00000 0.00000 -0.00005 -0.00005 1.25622 D37 -3.02073 0.00000 0.00000 -0.00006 -0.00006 -3.02079 D38 -3.11373 0.00000 0.00000 -0.00003 -0.00003 -3.11376 D39 -0.87098 0.00000 0.00000 -0.00005 -0.00005 -0.87103 D40 1.13520 0.00000 0.00000 -0.00005 -0.00005 1.13514 D41 1.13279 0.00000 0.00000 -0.00005 -0.00005 1.13274 D42 -2.90764 0.00000 0.00000 -0.00007 -0.00007 -2.90771 D43 -0.90146 0.00000 0.00000 -0.00007 -0.00007 -0.90154 D44 2.74979 0.00000 0.00000 0.00028 0.00028 2.75007 D45 -1.53622 0.00000 0.00000 0.00029 0.00029 -1.53593 D46 0.56899 0.00000 0.00000 0.00025 0.00025 0.56924 D47 0.95847 0.00000 0.00000 0.00019 0.00019 0.95866 D48 2.95564 0.00000 0.00000 0.00020 0.00020 2.95584 D49 -1.22233 0.00000 0.00000 0.00016 0.00016 -1.22217 D50 -0.83138 0.00000 0.00000 0.00022 0.00022 -0.83116 D51 1.16580 0.00000 0.00000 0.00022 0.00022 1.16602 D52 -3.01217 0.00000 0.00000 0.00018 0.00018 -3.01199 D53 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D54 -1.76581 0.00000 0.00000 0.00001 0.00001 -1.76580 D55 2.00971 0.00000 0.00000 0.00002 0.00002 2.00973 D56 1.76585 0.00000 0.00000 -0.00006 -0.00006 1.76579 D57 0.00005 0.00000 0.00000 -0.00006 -0.00006 -0.00001 D58 -2.50761 0.00000 0.00000 -0.00005 -0.00005 -2.50766 D59 -2.00972 0.00000 0.00000 -0.00004 -0.00004 -2.00976 D60 2.50767 0.00000 0.00000 -0.00004 -0.00004 2.50763 D61 0.00001 0.00000 0.00000 -0.00003 -0.00003 -0.00002 D62 -1.91003 0.00000 0.00000 0.00003 0.00003 -1.91001 D63 2.69573 0.00000 0.00000 0.00006 0.00006 2.69579 D64 0.09890 0.00000 0.00000 0.00003 0.00003 0.09892 D65 1.90999 0.00000 0.00000 0.00004 0.00004 1.91003 D66 -0.09891 0.00000 0.00000 0.00002 0.00002 -0.09889 D67 -2.69579 0.00000 0.00000 0.00003 0.00003 -2.69576 D68 -1.77152 0.00000 0.00000 0.00029 0.00029 -1.77123 D69 2.49193 0.00000 0.00000 0.00032 0.00032 2.49225 D70 0.42000 0.00000 0.00000 0.00033 0.00033 0.42033 D71 0.00028 0.00000 0.00000 -0.00031 -0.00031 -0.00004 D72 2.16032 0.00000 0.00000 -0.00037 -0.00037 2.15994 D73 -2.08886 0.00000 0.00000 -0.00037 -0.00037 -2.08923 D74 -2.15966 0.00000 0.00000 -0.00038 -0.00038 -2.16004 D75 0.00038 0.00000 0.00000 -0.00044 -0.00044 -0.00006 D76 2.03439 0.00000 0.00000 -0.00044 -0.00044 2.03395 D77 2.08951 0.00000 0.00000 -0.00038 -0.00038 2.08913 D78 -2.03364 0.00000 0.00000 -0.00044 -0.00044 -2.03407 D79 0.00037 0.00000 0.00000 -0.00044 -0.00044 -0.00007 D80 -0.45425 0.00000 0.00000 -0.00017 -0.00017 -0.45443 D81 1.26806 0.00000 0.00000 -0.00032 -0.00032 1.26774 D82 1.77110 0.00000 0.00000 0.00017 0.00017 1.77127 D83 -0.42049 0.00000 0.00000 0.00021 0.00021 -0.42027 D84 -2.49239 0.00000 0.00000 0.00020 0.00020 -2.49219 D85 0.45446 0.00000 0.00000 -0.00005 -0.00005 0.45440 D86 -1.26758 0.00000 0.00000 -0.00021 -0.00021 -1.26779 D87 0.15835 0.00000 0.00000 0.00000 0.00000 0.15835 D88 2.24088 0.00000 0.00000 0.00000 0.00000 2.24088 D89 -1.92724 0.00000 0.00000 0.00000 0.00000 -1.92724 D90 -0.15835 0.00000 0.00000 -0.00002 -0.00002 -0.15837 D91 -2.24087 0.00000 0.00000 -0.00002 -0.00002 -2.24089 D92 1.92725 0.00000 0.00000 -0.00002 -0.00002 1.92722 D93 0.48231 0.00000 0.00000 0.00001 0.00001 0.48232 D94 1.57647 0.00000 0.00000 -0.00002 -0.00002 1.57645 D95 -1.57647 0.00000 0.00000 0.00001 0.00001 -1.57646 D96 -0.48231 0.00000 0.00000 -0.00002 -0.00002 -0.48233 D97 2.59451 0.00000 0.00000 0.00002 0.00002 2.59452 D98 -2.59451 0.00000 0.00000 -0.00002 -0.00002 -2.59453 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000595 0.001800 YES RMS Displacement 0.000104 0.001200 YES Predicted change in Energy=-2.788632D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3866 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4078 -DE/DX = 0.0 ! ! R3 R(1,20) 1.0883 -DE/DX = 0.0 ! ! R4 R(2,5) 2.3155 -DE/DX = 0.0 ! ! R5 R(2,10) 1.0891 -DE/DX = 0.0 ! ! R6 R(2,14) 1.5151 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3866 -DE/DX = 0.0 ! ! R8 R(3,7) 2.3157 -DE/DX = 0.0 ! ! R9 R(3,9) 1.0891 -DE/DX = 0.0 ! ! R10 R(3,11) 1.5151 -DE/DX = 0.0 ! ! R11 R(4,19) 1.0883 -DE/DX = 0.0 ! ! R12 R(5,6) 1.0773 -DE/DX = 0.0 ! ! R13 R(5,7) 1.3892 -DE/DX = 0.0 ! ! R14 R(5,18) 1.3929 -DE/DX = 0.0 ! ! R15 R(7,8) 1.0773 -DE/DX = 0.0 ! ! R16 R(7,17) 1.3929 -DE/DX = 0.0 ! ! R17 R(11,12) 1.0955 -DE/DX = 0.0 ! ! R18 R(11,13) 1.0989 -DE/DX = 0.0 ! ! R19 R(11,14) 1.5582 -DE/DX = 0.0 ! ! R20 R(12,23) 2.3499 -DE/DX = 0.0 ! ! R21 R(14,15) 1.0955 -DE/DX = 0.0 ! ! R22 R(14,16) 1.0989 -DE/DX = 0.0 ! ! R23 R(15,23) 2.3502 -DE/DX = 0.0 ! ! R24 R(17,21) 1.4244 -DE/DX = 0.0 ! ! R25 R(18,21) 1.4244 -DE/DX = 0.0 ! ! R26 R(21,22) 1.098 -DE/DX = 0.0 ! ! R27 R(21,23) 1.0987 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.4535 -DE/DX = 0.0 ! ! A2 A(2,1,20) 120.2863 -DE/DX = 0.0 ! ! A3 A(4,1,20) 119.7791 -DE/DX = 0.0 ! ! A4 A(1,2,5) 98.9721 -DE/DX = 0.0 ! ! A5 A(1,2,10) 119.2228 -DE/DX = 0.0 ! ! A6 A(1,2,14) 120.2486 -DE/DX = 0.0 ! ! A7 A(5,2,10) 99.6491 -DE/DX = 0.0 ! ! A8 A(5,2,14) 93.7276 -DE/DX = 0.0 ! ! A9 A(10,2,14) 115.5325 -DE/DX = 0.0 ! ! A10 A(4,3,7) 98.9687 -DE/DX = 0.0 ! ! A11 A(4,3,9) 119.2216 -DE/DX = 0.0 ! ! A12 A(4,3,11) 120.2529 -DE/DX = 0.0 ! ! A13 A(7,3,9) 99.6558 -DE/DX = 0.0 ! ! A14 A(7,3,11) 93.7164 -DE/DX = 0.0 ! ! A15 A(9,3,11) 115.5329 -DE/DX = 0.0 ! ! A16 A(1,4,3) 118.4544 -DE/DX = 0.0 ! ! A17 A(1,4,19) 119.7792 -DE/DX = 0.0 ! ! A18 A(3,4,19) 120.2855 -DE/DX = 0.0 ! ! A19 A(2,5,6) 88.4756 -DE/DX = 0.0 ! ! A20 A(2,5,7) 106.8175 -DE/DX = 0.0 ! ! A21 A(2,5,18) 106.8861 -DE/DX = 0.0 ! ! A22 A(6,5,7) 127.1113 -DE/DX = 0.0 ! ! A23 A(6,5,18) 114.2774 -DE/DX = 0.0 ! ! A24 A(7,5,18) 108.9929 -DE/DX = 0.0 ! ! A25 A(3,7,5) 106.8151 -DE/DX = 0.0 ! ! A26 A(3,7,8) 88.4733 -DE/DX = 0.0 ! ! A27 A(3,7,17) 106.889 -DE/DX = 0.0 ! ! A28 A(5,7,8) 127.1134 -DE/DX = 0.0 ! ! A29 A(5,7,17) 108.9919 -DE/DX = 0.0 ! ! A30 A(8,7,17) 114.2779 -DE/DX = 0.0 ! ! A31 A(3,11,12) 109.4899 -DE/DX = 0.0 ! ! A32 A(3,11,13) 107.6879 -DE/DX = 0.0 ! ! A33 A(3,11,14) 112.7299 -DE/DX = 0.0 ! ! A34 A(12,11,13) 105.6688 -DE/DX = 0.0 ! ! A35 A(12,11,14) 111.6655 -DE/DX = 0.0 ! ! A36 A(13,11,14) 109.2795 -DE/DX = 0.0 ! ! A37 A(11,12,23) 123.5196 -DE/DX = 0.0 ! ! A38 A(2,14,11) 112.7312 -DE/DX = 0.0 ! ! A39 A(2,14,15) 109.4941 -DE/DX = 0.0 ! ! A40 A(2,14,16) 107.6832 -DE/DX = 0.0 ! ! A41 A(11,14,15) 111.6644 -DE/DX = 0.0 ! ! A42 A(11,14,16) 109.2788 -DE/DX = 0.0 ! ! A43 A(15,14,16) 105.6695 -DE/DX = 0.0 ! ! A44 A(14,15,23) 123.5049 -DE/DX = 0.0 ! ! A45 A(7,17,21) 106.8825 -DE/DX = 0.0 ! ! A46 A(5,18,21) 106.8821 -DE/DX = 0.0 ! ! A47 A(17,21,18) 107.3905 -DE/DX = 0.0 ! ! A48 A(17,21,22) 109.7872 -DE/DX = 0.0 ! ! A49 A(17,21,23) 109.887 -DE/DX = 0.0 ! ! A50 A(18,21,22) 109.7874 -DE/DX = 0.0 ! ! A51 A(18,21,23) 109.8868 -DE/DX = 0.0 ! ! A52 A(22,21,23) 110.0604 -DE/DX = 0.0 ! ! A53 A(12,23,15) 60.4794 -DE/DX = 0.0 ! ! A54 A(12,23,21) 104.4996 -DE/DX = 0.0 ! ! A55 A(15,23,21) 104.5089 -DE/DX = 0.0 ! ! D1 D(4,1,2,5) -65.2532 -DE/DX = 0.0 ! ! D2 D(4,1,2,10) -171.6781 -DE/DX = 0.0 ! ! D3 D(4,1,2,14) 34.4336 -DE/DX = 0.0 ! ! D4 D(20,1,2,5) 100.8355 -DE/DX = 0.0 ! ! D5 D(20,1,2,10) -5.5894 -DE/DX = 0.0 ! ! D6 D(20,1,2,14) -159.4777 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0011 -DE/DX = 0.0 ! ! D8 D(2,1,4,19) 166.1632 -DE/DX = 0.0 ! ! D9 D(20,1,4,3) -166.16 -DE/DX = 0.0 ! ! D10 D(20,1,4,19) 0.0021 -DE/DX = 0.0 ! ! D11 D(1,2,5,6) -71.9746 -DE/DX = 0.0 ! ! D12 D(1,2,5,7) 56.5245 -DE/DX = 0.0 ! ! D13 D(1,2,5,18) 173.08 -DE/DX = 0.0 ! ! D14 D(10,2,5,6) 49.9087 -DE/DX = 0.0 ! ! D15 D(10,2,5,7) 178.4079 -DE/DX = 0.0 ! ! D16 D(10,2,5,18) -65.0367 -DE/DX = 0.0 ! ! D17 D(14,2,5,6) 166.6019 -DE/DX = 0.0 ! ! D18 D(14,2,5,7) -64.899 -DE/DX = 0.0 ! ! D19 D(14,2,5,18) 51.6564 -DE/DX = 0.0 ! ! D20 D(1,2,14,11) -32.6257 -DE/DX = 0.0 ! ! D21 D(1,2,14,15) -157.5789 -DE/DX = 0.0 ! ! D22 D(1,2,14,16) 87.9909 -DE/DX = 0.0 ! ! D23 D(5,2,14,11) 70.0193 -DE/DX = 0.0 ! ! D24 D(5,2,14,15) -54.9339 -DE/DX = 0.0 ! ! D25 D(5,2,14,16) -169.3641 -DE/DX = 0.0 ! ! D26 D(10,2,14,11) 172.5679 -DE/DX = 0.0 ! ! D27 D(10,2,14,15) 47.6147 -DE/DX = 0.0 ! ! D28 D(10,2,14,16) -66.8154 -DE/DX = 0.0 ! ! D29 D(7,3,4,1) 65.2452 -DE/DX = 0.0 ! ! D30 D(7,3,4,19) -100.8446 -DE/DX = 0.0 ! ! D31 D(9,3,4,1) 171.6755 -DE/DX = 0.0 ! ! D32 D(9,3,4,19) 5.5857 -DE/DX = 0.0 ! ! D33 D(11,3,4,1) -34.4274 -DE/DX = 0.0 ! ! D34 D(11,3,4,19) 159.4828 -DE/DX = 0.0 ! ! D35 D(4,3,7,5) -56.5206 -DE/DX = 0.0 ! ! D36 D(4,3,7,8) 71.9795 -DE/DX = 0.0 ! ! D37 D(4,3,7,17) -173.075 -DE/DX = 0.0 ! ! D38 D(9,3,7,5) -178.4035 -DE/DX = 0.0 ! ! D39 D(9,3,7,8) -49.9034 -DE/DX = 0.0 ! ! D40 D(9,3,7,17) 65.0421 -DE/DX = 0.0 ! ! D41 D(11,3,7,5) 64.9043 -DE/DX = 0.0 ! ! D42 D(11,3,7,8) -166.5956 -DE/DX = 0.0 ! ! D43 D(11,3,7,17) -51.6501 -DE/DX = 0.0 ! ! D44 D(4,3,11,12) 157.5513 -DE/DX = 0.0 ! ! D45 D(4,3,11,13) -88.019 -DE/DX = 0.0 ! ! D46 D(4,3,11,14) 32.6008 -DE/DX = 0.0 ! ! D47 D(7,3,11,12) 54.9163 -DE/DX = 0.0 ! ! D48 D(7,3,11,13) 169.346 -DE/DX = 0.0 ! ! D49 D(7,3,11,14) -70.0342 -DE/DX = 0.0 ! ! D50 D(9,3,11,12) -47.6343 -DE/DX = 0.0 ! ! D51 D(9,3,11,13) 66.7953 -DE/DX = 0.0 ! ! D52 D(9,3,11,14) -172.5848 -DE/DX = 0.0 ! ! D53 D(2,5,7,3) -0.0012 -DE/DX = 0.0 ! ! D54 D(2,5,7,8) -101.1737 -DE/DX = 0.0 ! ! D55 D(2,5,7,17) 115.148 -DE/DX = 0.0 ! ! D56 D(6,5,7,3) 101.1755 -DE/DX = 0.0 ! ! D57 D(6,5,7,8) 0.0029 -DE/DX = 0.0 ! ! D58 D(6,5,7,17) -143.6753 -DE/DX = 0.0 ! ! D59 D(18,5,7,3) -115.1487 -DE/DX = 0.0 ! ! D60 D(18,5,7,8) 143.6787 -DE/DX = 0.0 ! ! D61 D(18,5,7,17) 0.0004 -DE/DX = 0.0 ! ! D62 D(2,5,18,21) -109.4369 -DE/DX = 0.0 ! ! D63 D(6,5,18,21) 154.4541 -DE/DX = 0.0 ! ! D64 D(7,5,18,21) 5.6663 -DE/DX = 0.0 ! ! D65 D(3,7,17,21) 109.4345 -DE/DX = 0.0 ! ! D66 D(5,7,17,21) -5.667 -DE/DX = 0.0 ! ! D67 D(8,7,17,21) -154.4577 -DE/DX = 0.0 ! ! D68 D(3,11,12,23) -101.5005 -DE/DX = 0.0 ! ! D69 D(13,11,12,23) 142.777 -DE/DX = 0.0 ! ! D70 D(14,11,12,23) 24.0644 -DE/DX = 0.0 ! ! D71 D(3,11,14,2) 0.0159 -DE/DX = 0.0 ! ! D72 D(3,11,14,15) 123.777 -DE/DX = 0.0 ! ! D73 D(3,11,14,16) -119.6829 -DE/DX = 0.0 ! ! D74 D(12,11,14,2) -123.7395 -DE/DX = 0.0 ! ! D75 D(12,11,14,15) 0.0216 -DE/DX = 0.0 ! ! D76 D(12,11,14,16) 116.5617 -DE/DX = 0.0 ! ! D77 D(13,11,14,2) 119.7201 -DE/DX = 0.0 ! ! D78 D(13,11,14,15) -116.5188 -DE/DX = 0.0 ! ! D79 D(13,11,14,16) 0.0214 -DE/DX = 0.0 ! ! D80 D(11,12,23,15) -26.0269 -DE/DX = 0.0 ! ! D81 D(11,12,23,21) 72.6546 -DE/DX = 0.0 ! ! D82 D(2,14,15,23) 101.4768 -DE/DX = 0.0 ! ! D83 D(11,14,15,23) -24.092 -DE/DX = 0.0 ! ! D84 D(16,14,15,23) -142.8037 -DE/DX = 0.0 ! ! D85 D(14,15,23,12) 26.0385 -DE/DX = 0.0 ! ! D86 D(14,15,23,21) -72.6272 -DE/DX = 0.0 ! ! D87 D(7,17,21,18) 9.073 -DE/DX = 0.0 ! ! D88 D(7,17,21,22) 128.3929 -DE/DX = 0.0 ! ! D89 D(7,17,21,23) -110.4227 -DE/DX = 0.0 ! ! D90 D(5,18,21,17) -9.0727 -DE/DX = 0.0 ! ! D91 D(5,18,21,22) -128.3924 -DE/DX = 0.0 ! ! D92 D(5,18,21,23) 110.4231 -DE/DX = 0.0 ! ! D93 D(17,21,23,12) 27.6341 -DE/DX = 0.0 ! ! D94 D(17,21,23,15) 90.3251 -DE/DX = 0.0 ! ! D95 D(18,21,23,12) -90.3253 -DE/DX = 0.0 ! ! D96 D(18,21,23,15) -27.6343 -DE/DX = 0.0 ! ! D97 D(22,21,23,12) 148.6543 -DE/DX = 0.0 ! ! D98 D(22,21,23,15) -148.6547 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.638211 -0.179354 0.045461 2 6 0 -0.695925 -0.840370 0.818647 3 6 0 -0.695746 1.888686 0.819749 4 6 0 -1.638124 1.228401 0.046041 5 6 0 1.219962 -0.170300 -0.295792 6 1 0 0.939948 -0.819942 -1.108238 7 6 0 1.220166 1.218921 -0.295271 8 1 0 0.940309 1.869286 -1.107193 9 1 0 -0.593417 2.968887 0.726103 10 1 0 -0.593725 -1.920510 0.724171 11 6 0 -0.248865 1.302694 2.143568 12 1 0 0.734212 1.706862 2.408955 13 1 0 -0.938008 1.665379 2.918870 14 6 0 -0.249178 -0.255484 2.143004 15 1 0 0.733646 -0.660221 2.408471 16 1 0 -0.938760 -0.618441 2.917790 17 8 0 2.303590 1.671777 0.453913 18 8 0 2.303242 -0.624062 0.453055 19 1 0 -2.203711 1.769260 -0.710251 20 1 0 -2.203838 -0.719519 -0.711297 21 6 0 2.911704 0.523541 1.037669 22 1 0 3.988473 0.523458 0.822808 23 1 0 2.744084 0.523157 2.123476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386601 0.000000 3 C 2.400948 2.729056 0.000000 4 C 1.407755 2.400931 1.386606 0.000000 5 C 2.878487 2.315510 3.025524 3.200293 0.000000 6 H 2.896252 2.527723 3.705306 3.489201 1.077270 7 C 3.200248 3.025375 2.315723 2.878612 1.389221 8 H 3.489169 3.705179 2.527876 2.896377 2.212801 9 H 3.386191 3.811759 1.089071 2.140839 3.766578 10 H 2.140846 1.089070 3.811760 3.386188 2.719011 11 C 2.920411 2.558906 1.515120 2.516979 3.205876 12 H 3.843475 3.326073 2.145558 3.382346 3.327965 13 H 3.485656 3.278462 2.124821 2.989023 4.284927 14 C 2.516921 1.515123 2.558885 2.920332 2.848395 15 H 3.382418 2.145616 3.326278 3.843600 2.790979 16 H 2.988695 2.124764 3.278188 3.485237 3.897181 17 O 4.373936 3.929504 3.029341 3.987488 2.264852 18 O 3.987349 3.029100 3.929669 4.373974 1.392899 19 H 2.165176 3.379514 2.151539 1.088299 3.956666 20 H 1.088299 2.151542 3.379523 2.165175 3.492376 21 C 4.709592 3.863057 3.863264 4.709681 2.263079 22 H 5.723441 4.878896 4.879115 5.723540 3.065488 23 H 4.900630 3.923703 3.923877 4.900700 2.942225 6 7 8 9 10 6 H 0.000000 7 C 2.212780 0.000000 8 H 2.689228 1.077271 0.000000 9 H 4.480093 2.719314 2.631047 0.000000 10 H 2.630804 3.766363 4.479923 4.889397 0.000000 11 C 4.061170 2.848333 3.507507 2.214526 3.538737 12 H 4.335633 2.790534 3.525926 2.487428 4.214231 13 H 5.091280 3.897144 4.447339 2.574122 4.218273 14 C 3.507593 3.205935 4.061195 3.538739 2.214523 15 H 3.526374 3.328377 4.336013 4.214485 2.487390 16 H 4.447364 4.284929 5.091185 4.218018 2.574178 17 O 3.241681 1.392897 2.081970 3.185787 4.622986 18 O 2.081965 2.264869 3.241719 4.623253 3.185389 19 H 4.092059 3.492566 3.170557 2.468859 4.273643 20 H 3.170337 3.956567 4.091980 4.273630 2.468888 21 C 3.209000 2.263091 3.209028 4.285168 4.284822 22 H 3.850606 3.065500 3.850644 5.194534 5.194155 23 H 3.937359 2.942235 3.937371 4.367283 4.366982 11 12 13 14 15 11 C 0.000000 12 H 1.095546 0.000000 13 H 1.098886 1.748728 0.000000 14 C 1.558178 2.211014 2.183155 0.000000 15 H 2.211003 2.367083 2.909183 1.095549 0.000000 16 H 2.183148 2.909429 2.283820 1.098888 1.748740 17 O 3.083210 2.507264 4.072347 3.617179 3.423921 18 O 3.617108 3.423537 4.671989 3.083281 2.507706 19 H 3.490471 4.285409 3.844907 4.007599 4.925126 20 H 4.007683 4.924980 4.524176 3.490424 4.285473 21 C 3.437919 2.832340 4.434297 3.437996 2.832724 22 H 4.506289 3.808743 5.474273 4.506368 3.809111 23 H 3.092867 2.349945 3.936384 3.092940 2.350206 16 17 18 19 20 16 H 0.000000 17 O 4.672111 0.000000 18 O 4.072533 2.295839 0.000000 19 H 4.523703 4.656237 5.233918 0.000000 20 H 3.844595 5.233824 4.656028 2.488779 0.000000 21 C 4.434529 1.424437 1.424426 5.547478 5.547328 22 H 5.474532 2.072088 2.072082 6.499649 6.499475 23 H 3.936689 2.073838 2.073827 5.836391 5.836275 21 22 23 21 C 0.000000 22 H 1.097996 0.000000 23 H 1.098669 1.800067 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.109575 -0.704028 -0.726606 2 6 0 -1.193909 -1.364519 0.078359 3 6 0 -1.194148 1.364537 0.078121 4 6 0 -2.109704 0.703727 -0.726717 5 6 0 0.758510 -0.694695 -0.970917 6 1 0 0.506249 -1.344777 -1.792056 7 6 0 0.758503 0.694526 -0.971074 8 1 0 0.506200 1.344451 -1.792325 9 1 0 -1.088858 2.444708 -0.012540 10 1 0 -1.088420 -2.444689 -0.012070 11 6 0 -0.792253 0.779261 1.416598 12 1 0 0.181220 1.183711 1.714911 13 1 0 -1.507296 1.142217 2.167948 14 6 0 -0.792330 -0.778917 1.416792 15 1 0 0.181000 -1.183371 1.715576 16 1 0 -1.507694 -1.141603 2.167970 17 8 0 1.815883 1.147916 -0.185869 18 8 0 1.815884 -1.147923 -0.185606 19 1 0 -2.649441 1.244129 -1.501988 20 1 0 -2.649185 -1.244650 -1.501810 21 6 0 2.404048 0.000060 0.418704 22 1 0 3.487473 0.000041 0.240415 23 1 0 2.199769 0.000180 1.498214 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100582 1.0127514 0.9486924 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17684 -19.17683 -10.29230 -10.23860 -10.23802 Alpha occ. eigenvalues -- -10.18644 -10.18641 -10.18037 -10.18019 -10.16936 Alpha occ. eigenvalues -- -10.16886 -1.10717 -1.01320 -0.82908 -0.76591 Alpha occ. eigenvalues -- -0.73370 -0.72868 -0.64376 -0.61453 -0.60399 Alpha occ. eigenvalues -- -0.58468 -0.53237 -0.51154 -0.49418 -0.47020 Alpha occ. eigenvalues -- -0.44671 -0.44355 -0.44104 -0.40558 -0.39790 Alpha occ. eigenvalues -- -0.38964 -0.38415 -0.37329 -0.35526 -0.34882 Alpha occ. eigenvalues -- -0.32858 -0.31943 -0.31708 -0.28626 -0.19801 Alpha occ. eigenvalues -- -0.18560 Alpha virt. eigenvalues -- -0.00699 0.01019 0.08379 0.11233 0.11913 Alpha virt. eigenvalues -- 0.12247 0.12316 0.13517 0.14424 0.14526 Alpha virt. eigenvalues -- 0.16394 0.17144 0.17765 0.19270 0.19777 Alpha virt. eigenvalues -- 0.20300 0.22889 0.23612 0.24272 0.24911 Alpha virt. eigenvalues -- 0.30439 0.31362 0.32662 0.37013 0.43216 Alpha virt. eigenvalues -- 0.47398 0.47797 0.49140 0.50831 0.52317 Alpha virt. eigenvalues -- 0.54653 0.54787 0.54867 0.56891 0.57934 Alpha virt. eigenvalues -- 0.60743 0.61335 0.61823 0.63631 0.66309 Alpha virt. eigenvalues -- 0.67863 0.71283 0.72293 0.74094 0.75190 Alpha virt. eigenvalues -- 0.77536 0.79575 0.79877 0.81071 0.82847 Alpha virt. eigenvalues -- 0.84211 0.85443 0.86451 0.88061 0.88445 Alpha virt. eigenvalues -- 0.88520 0.88709 0.89806 0.91386 0.93717 Alpha virt. eigenvalues -- 0.94030 0.95124 1.00794 1.01439 1.02295 Alpha virt. eigenvalues -- 1.02725 1.09209 1.09921 1.11414 1.14921 Alpha virt. eigenvalues -- 1.15187 1.18946 1.20405 1.25127 1.26439 Alpha virt. eigenvalues -- 1.36726 1.37046 1.39833 1.42704 1.43216 Alpha virt. eigenvalues -- 1.43860 1.47574 1.49204 1.52643 1.58530 Alpha virt. eigenvalues -- 1.63999 1.66109 1.72044 1.72342 1.75845 Alpha virt. eigenvalues -- 1.77089 1.79419 1.86001 1.87778 1.88534 Alpha virt. eigenvalues -- 1.90842 1.93562 1.95825 1.97652 1.97838 Alpha virt. eigenvalues -- 1.98101 2.00053 2.01937 2.04161 2.08890 Alpha virt. eigenvalues -- 2.12024 2.14083 2.16019 2.23013 2.25488 Alpha virt. eigenvalues -- 2.26203 2.27992 2.29193 2.30961 2.31855 Alpha virt. eigenvalues -- 2.37117 2.40151 2.43436 2.44809 2.45144 Alpha virt. eigenvalues -- 2.48408 2.52225 2.54538 2.59890 2.62740 Alpha virt. eigenvalues -- 2.64518 2.67569 2.69296 2.69442 2.73616 Alpha virt. eigenvalues -- 2.76592 2.80390 2.86686 2.87995 2.94456 Alpha virt. eigenvalues -- 3.10576 3.13119 4.00622 4.10578 4.12767 Alpha virt. eigenvalues -- 4.25202 4.26809 4.36207 4.37018 4.44858 Alpha virt. eigenvalues -- 4.48935 4.64966 4.87452 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17684 -19.17683 -10.29230 -10.23860 -10.23802 1 1 C 1S -0.00001 0.00002 -0.00002 -0.00009 0.00004 2 2S -0.00007 0.00009 -0.00007 -0.00010 0.00006 3 2PX 0.00000 0.00000 -0.00002 -0.00007 0.00005 4 2PY 0.00001 0.00001 -0.00005 -0.00001 0.00000 5 2PZ 0.00000 -0.00002 0.00001 0.00003 0.00001 6 3S 0.00081 -0.00084 0.00019 0.00040 0.00110 7 3PX 0.00034 -0.00032 0.00024 -0.00002 0.00054 8 3PY 0.00027 0.00001 0.00025 -0.00018 0.00035 9 3PZ 0.00024 -0.00016 0.00019 -0.00007 0.00056 10 4XX -0.00001 0.00001 -0.00001 -0.00006 0.00003 11 4YY -0.00001 0.00002 -0.00003 -0.00006 0.00005 12 4ZZ -0.00002 0.00004 -0.00003 -0.00007 0.00004 13 4XY 0.00001 0.00001 0.00001 -0.00002 0.00001 14 4XZ 0.00001 -0.00002 0.00002 0.00000 -0.00001 15 4YZ -0.00001 0.00001 0.00000 -0.00006 0.00006 16 2 C 1S 0.00001 -0.00002 0.00004 -0.00011 0.00022 17 2S 0.00009 -0.00012 0.00012 -0.00041 0.00085 18 2PX 0.00001 0.00002 0.00003 -0.00010 0.00008 19 2PY 0.00000 0.00000 0.00006 -0.00008 0.00015 20 2PZ 0.00001 0.00001 0.00003 -0.00003 0.00010 21 3S -0.00081 0.00081 -0.00079 0.00149 -0.00368 22 3PX -0.00006 -0.00012 -0.00019 0.00090 -0.00076 23 3PY -0.00038 0.00030 -0.00067 0.00037 -0.00137 24 3PZ -0.00010 -0.00022 -0.00037 0.00000 0.00002 25 4XX -0.00001 0.00003 0.00004 -0.00005 0.00013 26 4YY 0.00001 -0.00001 0.00004 -0.00020 0.00028 27 4ZZ 0.00001 -0.00001 0.00003 -0.00013 0.00020 28 4XY 0.00000 -0.00002 -0.00002 0.00007 -0.00010 29 4XZ -0.00001 0.00001 -0.00003 -0.00009 0.00012 30 4YZ -0.00001 -0.00001 -0.00002 -0.00003 0.00005 31 3 C 1S -0.00002 0.00000 0.00004 -0.00011 -0.00023 32 2S -0.00015 -0.00003 0.00012 -0.00041 -0.00085 33 2PX 0.00001 0.00002 0.00003 -0.00010 -0.00008 34 2PY 0.00000 0.00000 -0.00006 0.00008 0.00015 35 2PZ 0.00000 0.00001 0.00003 -0.00003 -0.00010 36 3S 0.00115 0.00007 -0.00079 0.00147 0.00369 37 3PX -0.00003 -0.00012 -0.00019 0.00090 0.00076 38 3PY -0.00049 0.00003 0.00067 -0.00036 -0.00137 39 3PZ -0.00007 -0.00023 -0.00037 0.00000 -0.00002 40 4XX 0.00002 0.00001 0.00004 -0.00005 -0.00013 41 4YY -0.00002 0.00000 0.00004 -0.00020 -0.00028 42 4ZZ -0.00002 0.00000 0.00003 -0.00012 -0.00020 43 4XY 0.00001 0.00001 0.00002 -0.00007 -0.00010 44 4XZ 0.00002 0.00000 -0.00003 -0.00009 -0.00012 45 4YZ 0.00000 0.00001 0.00002 0.00003 0.00005 46 4 C 1S 0.00002 0.00001 -0.00002 -0.00008 -0.00004 47 2S 0.00011 0.00002 -0.00007 -0.00010 -0.00006 48 2PX 0.00001 0.00000 -0.00002 -0.00007 -0.00005 49 2PY 0.00000 -0.00001 0.00005 0.00001 0.00000 50 2PZ -0.00002 -0.00001 0.00001 0.00003 -0.00001 51 3S -0.00117 -0.00009 0.00019 0.00041 -0.00110 52 3PX -0.00046 -0.00002 0.00024 -0.00002 -0.00054 53 3PY 0.00019 -0.00019 -0.00025 0.00017 0.00035 54 3PZ -0.00028 0.00004 0.00019 -0.00007 -0.00057 55 4XX 0.00001 0.00000 -0.00001 -0.00006 -0.00003 56 4YY 0.00002 0.00001 -0.00003 -0.00006 -0.00005 57 4ZZ 0.00004 0.00002 -0.00003 -0.00007 -0.00004 58 4XY 0.00000 -0.00001 -0.00001 0.00002 0.00001 59 4XZ -0.00002 -0.00001 0.00002 0.00000 0.00001 60 4YZ -0.00001 0.00000 0.00000 0.00006 0.00006 61 5 C 1S -0.00001 0.00001 -0.00012 0.70401 -0.70039 62 2S -0.00007 0.00030 -0.00038 0.03470 -0.03551 63 2PX -0.00015 0.00022 0.00006 0.00041 -0.00036 64 2PY 0.00004 -0.00015 -0.00014 -0.00024 -0.00010 65 2PZ -0.00011 0.00017 0.00002 0.00061 -0.00067 66 3S 0.00117 -0.00193 0.00089 -0.00721 0.01897 67 3PX 0.00078 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0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00001 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00003 0.00000 0.00000 0.00000 0.00000 189 2S -0.00016 0.00000 0.00000 0.00000 0.00000 171 172 173 174 175 171 21 C 1S 2.04980 172 2S -0.01427 0.34291 173 2PX 0.00000 0.00000 0.42805 174 2PY 0.00000 0.00000 0.00000 0.29269 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.42487 176 3S -0.02762 0.21128 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.08854 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.04043 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.08272 180 4XX -0.00141 0.00019 0.00000 0.00000 0.00000 181 4YY -0.00104 -0.00728 0.00000 0.00000 0.00000 182 4ZZ -0.00140 -0.00031 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S -0.00189 0.03335 0.09741 0.00000 0.00385 187 2S -0.00112 0.01682 0.05688 0.00000 0.00314 188 23 H 1S -0.00189 0.03298 0.00488 0.00000 0.09572 189 2S -0.00105 0.01599 0.00409 0.00000 0.05685 176 177 178 179 180 176 3S 0.23348 177 3PX 0.00000 0.06207 178 3PY 0.00000 0.00000 0.02606 179 3PZ 0.00000 0.00000 0.00000 0.06494 180 4XX 0.00151 0.00000 0.00000 0.00000 0.00335 181 4YY -0.00812 0.00000 0.00000 0.00000 -0.00041 182 4ZZ 0.00201 0.00000 0.00000 0.00000 -0.00055 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.03985 0.04873 0.00000 0.00026 0.00897 187 2S 0.02109 0.04010 0.00000 -0.00020 0.00902 188 23 H 1S 0.04348 0.00168 0.00000 0.04186 -0.00142 189 2S 0.03018 0.00184 0.00000 0.02575 -0.00569 181 182 183 184 185 181 4YY 0.00343 182 4ZZ -0.00046 0.00350 183 4XY 0.00000 0.00000 0.00248 184 4XZ 0.00000 0.00000 0.00000 0.00106 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00274 186 22 H 1S -0.00137 -0.00146 0.00000 0.00049 0.00000 187 2S -0.00240 -0.00536 0.00000 0.00008 0.00000 188 23 H 1S -0.00145 0.00894 0.00000 0.00061 0.00000 189 2S -0.00314 0.01031 0.00000 0.00010 0.00000 186 187 188 189 186 22 H 1S 0.22350 187 2S 0.11454 0.16572 188 23 H 1S -0.00073 -0.01185 0.22401 189 2S -0.01284 -0.04733 0.12138 0.19879 Gross orbital populations: 1 1 1 C 1S 1.99191 2 2S 0.70501 3 2PX 0.64895 4 2PY 0.74795 5 2PZ 0.68316 6 3S 0.50002 7 3PX 0.32195 8 3PY 0.20204 9 3PZ 0.30110 10 4XX -0.01176 11 4YY 0.00155 12 4ZZ -0.00528 13 4XY 0.00869 14 4XZ 0.00540 15 4YZ 0.00997 16 2 C 1S 1.99262 17 2S 0.70383 18 2PX 0.61237 19 2PY 0.72535 20 2PZ 0.68244 21 3S 0.59620 22 3PX 0.32767 23 3PY 0.24311 24 3PZ 0.25795 25 4XX -0.01515 26 4YY 0.01157 27 4ZZ -0.00535 28 4XY 0.00395 29 4XZ 0.00662 30 4YZ 0.00631 31 3 C 1S 1.99262 32 2S 0.70383 33 2PX 0.61235 34 2PY 0.72536 35 2PZ 0.68244 36 3S 0.59618 37 3PX 0.32768 38 3PY 0.24310 39 3PZ 0.25796 40 4XX -0.01515 41 4YY 0.01157 42 4ZZ -0.00535 43 4XY 0.00395 44 4XZ 0.00662 45 4YZ 0.00631 46 4 C 1S 1.99191 47 2S 0.70501 48 2PX 0.64895 49 2PY 0.74796 50 2PZ 0.68314 51 3S 0.50002 52 3PX 0.32197 53 3PY 0.20202 54 3PZ 0.30110 55 4XX -0.01176 56 4YY 0.00154 57 4ZZ -0.00528 58 4XY 0.00869 59 4XZ 0.00540 60 4YZ 0.00997 61 5 C 1S 1.99219 62 2S 0.70394 63 2PX 0.59316 64 2PY 0.75710 65 2PZ 0.65429 66 3S 0.49498 67 3PX 0.25385 68 3PY 0.17400 69 3PZ 0.26763 70 4XX -0.00742 71 4YY 0.00527 72 4ZZ -0.00003 73 4XY 0.01112 74 4XZ 0.01091 75 4YZ 0.01425 76 6 H 1S 0.52971 77 2S 0.30213 78 7 C 1S 1.99219 79 2S 0.70394 80 2PX 0.59317 81 2PY 0.75708 82 2PZ 0.65431 83 3S 0.49498 84 3PX 0.25386 85 3PY 0.17399 86 3PZ 0.26763 87 4XX -0.00743 88 4YY 0.00526 89 4ZZ -0.00003 90 4XY 0.01112 91 4XZ 0.01091 92 4YZ 0.01425 93 8 H 1S 0.52970 94 2S 0.30213 95 9 H 1S 0.53359 96 2S 0.34361 97 10 H 1S 0.53359 98 2S 0.34361 99 11 C 1S 1.99220 100 2S 0.68132 101 2PX 0.72499 102 2PY 0.68460 103 2PZ 0.69614 104 3S 0.58935 105 3PX 0.33284 106 3PY 0.27010 107 3PZ 0.28727 108 4XX 0.00505 109 4YY -0.00217 110 4ZZ -0.00062 111 4XY 0.00716 112 4XZ 0.00968 113 4YZ 0.00762 114 12 H 1S 0.53199 115 2S 0.32146 116 13 H 1S 0.52953 117 2S 0.32410 118 14 C 1S 1.99220 119 2S 0.68132 120 2PX 0.72499 121 2PY 0.68460 122 2PZ 0.69614 123 3S 0.58935 124 3PX 0.33283 125 3PY 0.27009 126 3PZ 0.28728 127 4XX 0.00505 128 4YY -0.00217 129 4ZZ -0.00062 130 4XY 0.00716 131 4XZ 0.00969 132 4YZ 0.00762 133 15 H 1S 0.53199 134 2S 0.32148 135 16 H 1S 0.52953 136 2S 0.32409 137 17 O 1S 1.99234 138 2S 0.89932 139 2PX 0.93697 140 2PY 0.96358 141 2PZ 1.01234 142 3S 1.00625 143 3PX 0.52123 144 3PY 0.55961 145 3PZ 0.56877 146 4XX 0.00128 147 4YY -0.00122 148 4ZZ -0.00484 149 4XY 0.00765 150 4XZ 0.00371 151 4YZ 0.00696 152 18 O 1S 1.99234 153 2S 0.89932 154 2PX 0.93698 155 2PY 0.96356 156 2PZ 1.01236 157 3S 1.00625 158 3PX 0.52123 159 3PY 0.55959 160 3PZ 0.56879 161 4XX 0.00128 162 4YY -0.00122 163 4ZZ -0.00484 164 4XY 0.00765 165 4XZ 0.00371 166 4YZ 0.00696 167 19 H 1S 0.53307 168 2S 0.35110 169 20 H 1S 0.53307 170 2S 0.35110 171 21 C 1S 1.99193 172 2S 0.70992 173 2PX 0.73003 174 2PY 0.53059 175 2PZ 0.72491 176 3S 0.45533 177 3PX 0.24766 178 3PY 0.09849 179 3PZ 0.23699 180 4XX 0.01406 181 4YY 0.00335 182 4ZZ 0.01373 183 4XY 0.01768 184 4XZ 0.00681 185 4YZ 0.01937 186 22 H 1S 0.54013 187 2S 0.30933 188 23 H 1S 0.54161 189 2S 0.31784 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.906266 0.553401 -0.043943 0.509928 -0.016904 -0.004215 2 C 0.553401 4.999289 -0.022711 -0.043944 0.109667 -0.018631 3 C -0.043943 -0.022711 4.999247 0.553435 -0.006325 0.001041 4 C 0.509928 -0.043944 0.553435 4.906196 -0.022830 0.002106 5 C -0.016904 0.109667 -0.006325 -0.022830 4.923714 0.381034 6 H -0.004215 -0.018631 0.001041 0.002106 0.381034 0.540699 7 C -0.022839 -0.006324 0.109649 -0.016884 0.490222 -0.042178 8 H 0.002107 0.001041 -0.018621 -0.004214 -0.042177 -0.000192 9 H 0.007379 0.000137 0.361913 -0.042415 0.001099 -0.000034 10 H -0.042416 0.361915 0.000137 0.007379 -0.008905 -0.000381 11 C -0.031232 -0.033020 0.374478 -0.023519 -0.014419 0.000286 12 H 0.001074 0.001387 -0.033822 0.003492 0.000553 -0.000050 13 H 0.001687 0.002385 -0.039429 -0.005860 0.000341 0.000003 14 C -0.023518 0.374473 -0.033027 -0.031229 -0.004126 0.000462 15 H 0.003494 -0.033811 0.001390 0.001073 -0.010500 0.000522 16 H -0.005866 -0.039439 0.002383 0.001689 0.002065 -0.000059 17 O 0.000474 -0.000389 -0.010793 0.000580 -0.039178 0.002500 18 O 0.000580 -0.010799 -0.000388 0.000474 0.230648 -0.036732 19 H -0.051752 0.006077 -0.052126 0.367130 -0.000074 0.000020 20 H 0.367132 -0.052128 0.006077 -0.051750 0.000631 0.000298 21 C -0.000126 0.000260 0.000260 -0.000126 -0.058176 0.005649 22 H 0.000006 -0.000074 -0.000074 0.000006 0.003982 0.000081 23 H -0.000062 0.000715 0.000715 -0.000062 0.004888 -0.000394 7 8 9 10 11 12 1 C -0.022839 0.002107 0.007379 -0.042416 -0.031232 0.001074 2 C -0.006324 0.001041 0.000137 0.361915 -0.033020 0.001387 3 C 0.109649 -0.018621 0.361913 0.000137 0.374478 -0.033822 4 C -0.016884 -0.004214 -0.042415 0.007379 -0.023519 0.003492 5 C 0.490222 -0.042177 0.001099 -0.008905 -0.014419 0.000553 6 H -0.042178 -0.000192 -0.000034 -0.000381 0.000286 -0.000050 7 C 4.923717 0.381031 -0.008900 0.001100 -0.004115 -0.010515 8 H 0.381031 0.540690 -0.000379 -0.000034 0.000460 0.000523 9 H -0.008900 -0.000379 0.613634 -0.000004 -0.051200 -0.000664 10 H 0.001100 -0.000034 -0.000004 0.613631 0.005215 -0.000156 11 C -0.004115 0.000460 -0.051200 0.005215 5.060601 0.352741 12 H -0.010515 0.000523 -0.000664 -0.000156 0.352741 0.605954 13 H 0.002064 -0.000059 -0.000657 -0.000112 0.375818 -0.042571 14 C -0.014423 0.000286 0.005215 -0.051199 0.333679 -0.027675 15 H 0.000554 -0.000050 -0.000156 -0.000667 -0.027677 -0.012412 16 H 0.000341 0.000003 -0.000112 -0.000655 -0.034060 0.004406 17 O 0.230651 -0.036732 0.000523 -0.000011 -0.004502 0.013086 18 O -0.039177 0.002500 -0.000011 0.000524 0.000320 0.000124 19 H 0.000631 0.000298 -0.007995 -0.000145 0.005698 -0.000199 20 H -0.000074 0.000020 -0.000145 -0.007994 -0.000156 0.000017 21 C -0.058174 0.005649 -0.000038 -0.000038 -0.000449 -0.000292 22 H 0.003983 0.000081 0.000000 0.000000 0.000065 0.000259 23 H 0.004888 -0.000394 0.000009 0.000009 0.000523 -0.001806 13 14 15 16 17 18 1 C 0.001687 -0.023518 0.003494 -0.005866 0.000474 0.000580 2 C 0.002385 0.374473 -0.033811 -0.039439 -0.000389 -0.010799 3 C -0.039429 -0.033027 0.001390 0.002383 -0.010793 -0.000388 4 C -0.005860 -0.031229 0.001073 0.001689 0.000580 0.000474 5 C 0.000341 -0.004126 -0.010500 0.002065 -0.039178 0.230648 6 H 0.000003 0.000462 0.000522 -0.000059 0.002500 -0.036732 7 C 0.002064 -0.014423 0.000554 0.000341 0.230651 -0.039177 8 H -0.000059 0.000286 -0.000050 0.000003 -0.036732 0.002500 9 H -0.000657 0.005215 -0.000156 -0.000112 0.000523 -0.000011 10 H -0.000112 -0.051199 -0.000667 -0.000655 -0.000011 0.000524 11 C 0.375818 0.333679 -0.027677 -0.034060 -0.004502 0.000320 12 H -0.042571 -0.027675 -0.012412 0.004406 0.013086 0.000124 13 H 0.602096 -0.034061 0.004404 -0.012447 0.000029 -0.000028 14 C -0.034061 5.060580 0.352752 0.375820 0.000321 -0.004492 15 H 0.004404 0.352752 0.605942 -0.042566 0.000123 0.013071 16 H -0.012447 0.375820 -0.042566 0.602092 -0.000028 0.000029 17 O 0.000029 0.000321 0.000123 -0.000028 8.190558 -0.042487 18 O -0.000028 -0.004492 0.013071 0.000029 -0.042487 8.190572 19 H -0.000050 -0.000156 0.000017 -0.000001 -0.000014 0.000001 20 H -0.000001 0.005698 -0.000199 -0.000050 0.000001 -0.000014 21 C -0.000014 -0.000449 -0.000291 -0.000014 0.255653 0.255656 22 H -0.000002 0.000066 0.000259 -0.000002 -0.035468 -0.035469 23 H 0.000088 0.000521 -0.001802 0.000088 -0.050948 -0.050949 19 20 21 22 23 1 C -0.051752 0.367132 -0.000126 0.000006 -0.000062 2 C 0.006077 -0.052128 0.000260 -0.000074 0.000715 3 C -0.052126 0.006077 0.000260 -0.000074 0.000715 4 C 0.367130 -0.051750 -0.000126 0.000006 -0.000062 5 C -0.000074 0.000631 -0.058176 0.003982 0.004888 6 H 0.000020 0.000298 0.005649 0.000081 -0.000394 7 C 0.000631 -0.000074 -0.058174 0.003983 0.004888 8 H 0.000298 0.000020 0.005649 0.000081 -0.000394 9 H -0.007995 -0.000145 -0.000038 0.000000 0.000009 10 H -0.000145 -0.007994 -0.000038 0.000000 0.000009 11 C 0.005698 -0.000156 -0.000449 0.000065 0.000523 12 H -0.000199 0.000017 -0.000292 0.000259 -0.001806 13 H -0.000050 -0.000001 -0.000014 -0.000002 0.000088 14 C -0.000156 0.005698 -0.000449 0.000066 0.000521 15 H 0.000017 -0.000199 -0.000291 0.000259 -0.001802 16 H -0.000001 -0.000050 -0.000014 -0.000002 0.000088 17 O -0.000014 0.000001 0.255653 -0.035468 -0.050948 18 O 0.000001 -0.000014 0.255656 -0.035469 -0.050949 19 H 0.624219 -0.007408 0.000000 0.000000 0.000000 20 H -0.007408 0.624218 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 4.669071 0.366229 0.360618 22 H 0.000000 0.000000 0.366229 0.618286 -0.072752 23 H 0.000000 0.000000 0.360618 -0.072752 0.665554 Mulliken charges: 1 1 C -0.110652 2 C -0.149478 3 C -0.149465 4 C -0.110655 5 C 0.074772 6 H 0.168165 7 C 0.074773 8 H 0.168164 9 H 0.122802 10 H 0.122809 11 C -0.285535 12 H 0.146546 13 H 0.146374 14 C -0.285516 15 H 0.146531 16 H 0.146382 17 O -0.473950 18 O -0.473953 19 H 0.115828 20 H 0.115826 21 C 0.199142 22 H 0.150538 23 H 0.140551 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005174 2 C -0.026669 3 C -0.026663 4 C 0.005173 5 C 0.242937 7 C 0.242937 11 C 0.007385 14 C 0.007397 17 O -0.473950 18 O -0.473953 21 C 0.490231 Electronic spatial extent (au): = 1462.8661 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2910 Y= -0.0001 Z= -0.2503 Tot= 0.3838 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0621 YY= -66.2573 ZZ= -61.0979 XY= -0.0001 XZ= 2.5925 YZ= 0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5897 YY= -1.7849 ZZ= 3.3745 XY= -0.0001 XZ= 2.5925 YZ= 0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 35.3306 YYY= -0.0014 ZZZ= -4.5903 XYY= -4.5858 XXY= 0.0013 XXZ= 2.3238 XZZ= 4.2927 YZZ= 0.0003 YYZ= -4.6298 XYZ= 0.0010 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.3313 YYYY= -454.0201 ZZZZ= -400.8120 XXXY= 0.0009 XXXZ= 25.2474 YYYX= -0.0022 YYYZ= 0.0012 ZZZX= -1.4230 ZZZY= -0.0020 XXYY= -270.3033 XXZZ= -230.4581 YYZZ= -137.0172 XXYZ= 0.0020 YYXZ= 2.4754 ZZXY= -0.0009 N-N= 6.505347639371D+02 E-N=-2.466038030389D+03 KE= 4.958567419090D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176836 29.026219 2 O -19.176831 29.026284 3 O -10.292296 15.888379 4 O -10.238598 15.880970 5 O -10.238017 15.892084 6 O -10.186436 15.890007 7 O -10.186414 15.884507 8 O -10.180370 15.882765 9 O -10.180194 15.889177 10 O -10.169364 15.876087 11 O -10.168862 15.885789 12 O -1.107171 2.296507 13 O -1.013195 2.785728 14 O -0.829084 1.400528 15 O -0.765909 1.721683 16 O -0.733696 1.473755 17 O -0.728678 1.513930 18 O -0.643757 1.895237 19 O -0.614530 1.756535 20 O -0.603989 1.457205 21 O -0.584677 1.408521 22 O -0.532375 1.336076 23 O -0.511542 1.178825 24 O -0.494177 0.996031 25 O -0.470196 1.352491 26 O -0.446711 1.573918 27 O -0.443553 1.143037 28 O -0.441043 1.573752 29 O -0.405580 1.357447 30 O -0.397903 1.212973 31 O -0.389635 1.719109 32 O -0.384147 1.292315 33 O -0.373292 1.575201 34 O -0.355257 2.366483 35 O -0.348820 1.413678 36 O -0.328580 1.796961 37 O -0.319425 1.470149 38 O -0.317080 1.391307 39 O -0.286259 1.368459 40 O -0.198006 1.279521 41 O -0.185597 1.798741 42 V -0.006986 1.479528 43 V 0.010188 1.673713 44 V 0.083786 0.940083 45 V 0.112325 0.984515 46 V 0.119134 1.770355 47 V 0.122466 1.842669 48 V 0.123157 0.999987 49 V 0.135170 1.073434 50 V 0.144243 1.535421 51 V 0.145257 1.041200 52 V 0.163943 1.653373 53 V 0.171442 1.388377 54 V 0.177647 1.367807 55 V 0.192701 1.270980 56 V 0.197772 2.353389 57 V 0.203001 1.219662 58 V 0.228888 1.314353 59 V 0.236117 1.143584 60 V 0.242721 1.412683 61 V 0.249114 1.439826 62 V 0.304389 1.683473 63 V 0.313625 1.479592 64 V 0.326617 1.752309 65 V 0.370134 2.525634 66 V 0.432158 1.929583 67 V 0.473980 1.814295 68 V 0.477971 1.842659 69 V 0.491401 1.616044 70 V 0.508307 2.036387 71 V 0.523167 2.095520 72 V 0.546532 2.522551 73 V 0.547871 1.755756 74 V 0.548668 2.108101 75 V 0.568907 2.371582 76 V 0.579344 2.171921 77 V 0.607434 2.323821 78 V 0.613354 1.950981 79 V 0.618226 1.942445 80 V 0.636305 2.358906 81 V 0.663089 2.521669 82 V 0.678634 2.532043 83 V 0.712831 2.399498 84 V 0.722927 2.418488 85 V 0.740942 2.512550 86 V 0.751900 2.579568 87 V 0.775363 2.174651 88 V 0.795746 2.393704 89 V 0.798773 2.614823 90 V 0.810710 2.532988 91 V 0.828473 2.500810 92 V 0.842111 2.285813 93 V 0.854432 2.766061 94 V 0.864505 2.706408 95 V 0.880606 2.597067 96 V 0.884448 2.489275 97 V 0.885197 2.710954 98 V 0.887089 2.868304 99 V 0.898056 2.577239 100 V 0.913855 2.700555 101 V 0.937165 2.656041 102 V 0.940304 2.589414 103 V 0.951236 2.714935 104 V 1.007936 2.256277 105 V 1.014390 2.336377 106 V 1.022948 2.836204 107 V 1.027251 2.464859 108 V 1.092088 3.076119 109 V 1.099205 2.654195 110 V 1.114140 2.823578 111 V 1.149206 2.616012 112 V 1.151874 2.999891 113 V 1.189465 2.470872 114 V 1.204054 2.548158 115 V 1.251268 2.394757 116 V 1.264387 2.522642 117 V 1.367263 2.620159 118 V 1.370460 2.851769 119 V 1.398333 2.557557 120 V 1.427038 2.655114 121 V 1.432163 2.569740 122 V 1.438600 2.643861 123 V 1.475739 2.604534 124 V 1.492041 2.727373 125 V 1.526426 2.731802 126 V 1.585296 2.729112 127 V 1.639988 2.848132 128 V 1.661094 2.867850 129 V 1.720443 2.847294 130 V 1.723417 2.956497 131 V 1.758449 2.890034 132 V 1.770891 3.084049 133 V 1.794190 3.089684 134 V 1.860007 3.080341 135 V 1.877783 3.223053 136 V 1.885342 3.369064 137 V 1.908422 3.243954 138 V 1.935620 3.247706 139 V 1.958247 3.419421 140 V 1.976522 3.549611 141 V 1.978381 3.699182 142 V 1.981014 3.551894 143 V 2.000535 3.502409 144 V 2.019366 3.666495 145 V 2.041609 3.521292 146 V 2.088900 3.490912 147 V 2.120237 3.689762 148 V 2.140827 3.517958 149 V 2.160188 3.640536 150 V 2.230130 3.506001 151 V 2.254877 3.549652 152 V 2.262026 3.557635 153 V 2.279915 3.600191 154 V 2.291931 3.680239 155 V 2.309614 3.817476 156 V 2.318551 3.601922 157 V 2.371169 3.779160 158 V 2.401508 3.844965 159 V 2.434357 3.875077 160 V 2.448088 3.771404 161 V 2.451442 3.854184 162 V 2.484078 3.927508 163 V 2.522245 3.909227 164 V 2.545379 4.007367 165 V 2.598900 4.362536 166 V 2.627405 4.427867 167 V 2.645181 4.262202 168 V 2.675686 4.223223 169 V 2.692959 4.304453 170 V 2.694419 4.369060 171 V 2.736158 4.291616 172 V 2.765917 4.303028 173 V 2.803898 4.577678 174 V 2.866864 4.485887 175 V 2.879953 4.651925 176 V 2.944564 4.768118 177 V 3.105760 4.916553 178 V 3.131189 4.838727 179 V 4.006222 10.862464 180 V 4.105776 10.794559 181 V 4.127666 10.147716 182 V 4.252022 10.394601 183 V 4.268090 10.250246 184 V 4.362069 10.479362 185 V 4.370178 10.258845 186 V 4.448584 10.340601 187 V 4.489349 10.367748 188 V 4.649655 10.705344 189 V 4.874519 11.552618 Total kinetic energy from orbitals= 4.958567419090D+02 1|1| IMPERIAL COLLEGE-CHWS-140|FTS|RB3LYP|6-31G(d)|C9H12O2|JED15|15-De c-2017|0||# opt=(calcfc,ts) freq b3lyp/6-31g(d) geom=connectivity inte gral=grid=ultrafine pop=full gfprint||Title Card Required||0,1|C,-1.63 82108557,-0.1793536874,0.0454614084|C,-0.6959246113,-0.8403697269,0.81 8646647|C,-0.6957462567,1.8886861105,0.8197487009|C,-1.6381244907,1.22 84008202,0.0460411983|C,1.219961957,-0.1703003129,-0.295792179|H,0.939 9478634,-0.8199415036,-1.1082382432|C,1.2201659063,1.2189206246,-0.295 2707079|H,0.9403085918,1.8692859088,-1.1071928908|H,-0.5934171843,2.96 88870782,0.7261027519|H,-0.5937251666,-1.9205099077,0.7241712514|C,-0. 2488645167,1.3026940932,2.1435680695|H,0.7342116129,1.7068619062,2.408 9554583|H,-0.9380075869,1.6653788319,2.9188695026|C,-0.2491778005,-0.2 554836137,2.1430039651|H,0.7336456803,-0.6602205079,2.4084711744|H,-0. 9387598287,-0.6184407646,2.9177895812|O,2.3035904023,1.671776706,0.453 9126301|O,2.3032419669,-0.6240619122,0.4530551314|H,-2.2037112444,1.76 92598081,-0.7102506046|H,-2.2038375979,-0.7195190545,-0.7112968908|C,2 .9117040187,0.5235406577,1.0376687394|H,3.9884727495,0.5234584823,0.82 28075483|H,2.7440841914,0.5231570736,2.1234757579||Version=EM64W-G09Re vD.01|State=1-A|HF=-500.488669|RMSD=4.500e-009|RMSF=2.210e-006|Dipole= 0.1110809,0.0000088,-0.1023034|Quadrupole=-1.0472199,-1.327005,2.37422 49,-0.0010672,2.0479198,-0.001649|PG=C01 [X(C9H12O2)]||@ A COMPLEXITY IS MERELY A DISARRANGEMENT OF SIMPLICITIES. -- G. O. ABELL IN "EXPLORATION OF THE UNIVERSE" Job cpu time: 0 days 0 hours 22 minutes 5.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 15 14:54:10 2017. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,24=100,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jed15\3rd Year Computational\JMOL MO opt\jed15- exo TS.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.6382108557,-0.1793536874,0.0454614084 C,0,-0.6959246113,-0.8403697269,0.818646647 C,0,-0.6957462567,1.8886861105,0.8197487009 C,0,-1.6381244907,1.2284008202,0.0460411983 C,0,1.219961957,-0.1703003129,-0.295792179 H,0,0.9399478634,-0.8199415036,-1.1082382432 C,0,1.2201659063,1.2189206246,-0.2952707079 H,0,0.9403085918,1.8692859088,-1.1071928908 H,0,-0.5934171843,2.9688870782,0.7261027519 H,0,-0.5937251666,-1.9205099077,0.7241712514 C,0,-0.2488645167,1.3026940932,2.1435680695 H,0,0.7342116129,1.7068619062,2.4089554583 H,0,-0.9380075869,1.6653788319,2.9188695026 C,0,-0.2491778005,-0.2554836137,2.1430039651 H,0,0.7336456803,-0.6602205079,2.4084711744 H,0,-0.9387598287,-0.6184407646,2.9177895812 O,0,2.3035904023,1.671776706,0.4539126301 O,0,2.3032419669,-0.6240619122,0.4530551314 H,0,-2.2037112444,1.7692598081,-0.7102506046 H,0,-2.2038375979,-0.7195190545,-0.7112968908 C,0,2.9117040187,0.5235406577,1.0376687394 H,0,3.9884727495,0.5234584823,0.8228075483 H,0,2.7440841914,0.5231570736,2.1234757579 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3866 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4078 calculate D2E/DX2 analytically ! ! R3 R(1,20) 1.0883 calculate D2E/DX2 analytically ! ! R4 R(2,5) 2.3155 calculate D2E/DX2 analytically ! ! R5 R(2,10) 1.0891 calculate D2E/DX2 analytically ! ! R6 R(2,14) 1.5151 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3866 calculate D2E/DX2 analytically ! ! R8 R(3,7) 2.3157 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.0891 calculate D2E/DX2 analytically ! ! R10 R(3,11) 1.5151 calculate D2E/DX2 analytically ! ! R11 R(4,19) 1.0883 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.0773 calculate D2E/DX2 analytically ! ! R13 R(5,7) 1.3892 calculate D2E/DX2 analytically ! ! R14 R(5,18) 1.3929 calculate D2E/DX2 analytically ! ! R15 R(7,8) 1.0773 calculate D2E/DX2 analytically ! ! R16 R(7,17) 1.3929 calculate D2E/DX2 analytically ! ! R17 R(11,12) 1.0955 calculate D2E/DX2 analytically ! ! R18 R(11,13) 1.0989 calculate D2E/DX2 analytically ! ! R19 R(11,14) 1.5582 calculate D2E/DX2 analytically ! ! R20 R(12,23) 2.3499 calculate D2E/DX2 analytically ! ! R21 R(14,15) 1.0955 calculate D2E/DX2 analytically ! ! R22 R(14,16) 1.0989 calculate D2E/DX2 analytically ! ! R23 R(15,23) 2.3502 calculate D2E/DX2 analytically ! ! R24 R(17,21) 1.4244 calculate D2E/DX2 analytically ! ! R25 R(18,21) 1.4244 calculate D2E/DX2 analytically ! ! R26 R(21,22) 1.098 calculate D2E/DX2 analytically ! ! R27 R(21,23) 1.0987 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.4535 calculate D2E/DX2 analytically ! ! A2 A(2,1,20) 120.2863 calculate D2E/DX2 analytically ! ! A3 A(4,1,20) 119.7791 calculate D2E/DX2 analytically ! ! A4 A(1,2,5) 98.9721 calculate D2E/DX2 analytically ! ! A5 A(1,2,10) 119.2228 calculate D2E/DX2 analytically ! ! A6 A(1,2,14) 120.2486 calculate D2E/DX2 analytically ! ! A7 A(5,2,10) 99.6491 calculate D2E/DX2 analytically ! ! A8 A(5,2,14) 93.7276 calculate D2E/DX2 analytically ! ! A9 A(10,2,14) 115.5325 calculate D2E/DX2 analytically ! ! A10 A(4,3,7) 98.9687 calculate D2E/DX2 analytically ! ! A11 A(4,3,9) 119.2216 calculate D2E/DX2 analytically ! ! A12 A(4,3,11) 120.2529 calculate D2E/DX2 analytically ! ! A13 A(7,3,9) 99.6558 calculate D2E/DX2 analytically ! ! A14 A(7,3,11) 93.7164 calculate D2E/DX2 analytically ! ! A15 A(9,3,11) 115.5329 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 118.4544 calculate D2E/DX2 analytically ! ! A17 A(1,4,19) 119.7792 calculate D2E/DX2 analytically ! ! A18 A(3,4,19) 120.2855 calculate D2E/DX2 analytically ! ! A19 A(2,5,6) 88.4756 calculate D2E/DX2 analytically ! ! A20 A(2,5,7) 106.8175 calculate D2E/DX2 analytically ! ! A21 A(2,5,18) 106.8861 calculate D2E/DX2 analytically ! ! A22 A(6,5,7) 127.1113 calculate D2E/DX2 analytically ! ! A23 A(6,5,18) 114.2774 calculate D2E/DX2 analytically ! ! A24 A(7,5,18) 108.9929 calculate D2E/DX2 analytically ! ! A25 A(3,7,5) 106.8151 calculate D2E/DX2 analytically ! ! A26 A(3,7,8) 88.4733 calculate D2E/DX2 analytically ! ! A27 A(3,7,17) 106.889 calculate D2E/DX2 analytically ! ! A28 A(5,7,8) 127.1134 calculate D2E/DX2 analytically ! ! A29 A(5,7,17) 108.9919 calculate D2E/DX2 analytically ! ! A30 A(8,7,17) 114.2779 calculate D2E/DX2 analytically ! ! A31 A(3,11,12) 109.4899 calculate D2E/DX2 analytically ! ! A32 A(3,11,13) 107.6879 calculate D2E/DX2 analytically ! ! A33 A(3,11,14) 112.7299 calculate D2E/DX2 analytically ! ! A34 A(12,11,13) 105.6688 calculate D2E/DX2 analytically ! ! A35 A(12,11,14) 111.6655 calculate D2E/DX2 analytically ! ! A36 A(13,11,14) 109.2795 calculate D2E/DX2 analytically ! ! A37 A(11,12,23) 123.5196 calculate D2E/DX2 analytically ! ! A38 A(2,14,11) 112.7312 calculate D2E/DX2 analytically ! ! A39 A(2,14,15) 109.4941 calculate D2E/DX2 analytically ! ! A40 A(2,14,16) 107.6832 calculate D2E/DX2 analytically ! ! A41 A(11,14,15) 111.6644 calculate D2E/DX2 analytically ! ! A42 A(11,14,16) 109.2788 calculate D2E/DX2 analytically ! ! A43 A(15,14,16) 105.6695 calculate D2E/DX2 analytically ! ! A44 A(14,15,23) 123.5049 calculate D2E/DX2 analytically ! ! A45 A(7,17,21) 106.8825 calculate D2E/DX2 analytically ! ! A46 A(5,18,21) 106.8821 calculate D2E/DX2 analytically ! ! A47 A(17,21,18) 107.3905 calculate D2E/DX2 analytically ! ! A48 A(17,21,22) 109.7872 calculate D2E/DX2 analytically ! ! A49 A(17,21,23) 109.887 calculate D2E/DX2 analytically ! ! A50 A(18,21,22) 109.7874 calculate D2E/DX2 analytically ! ! A51 A(18,21,23) 109.8868 calculate D2E/DX2 analytically ! ! A52 A(22,21,23) 110.0604 calculate D2E/DX2 analytically ! ! A53 A(12,23,15) 60.4794 calculate D2E/DX2 analytically ! ! A54 A(12,23,21) 104.4996 calculate D2E/DX2 analytically ! ! A55 A(15,23,21) 104.5089 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,5) -65.2532 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,10) -171.6781 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,14) 34.4336 calculate D2E/DX2 analytically ! ! D4 D(20,1,2,5) 100.8355 calculate D2E/DX2 analytically ! ! D5 D(20,1,2,10) -5.5894 calculate D2E/DX2 analytically ! ! D6 D(20,1,2,14) -159.4777 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 0.0011 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,19) 166.1632 calculate D2E/DX2 analytically ! ! D9 D(20,1,4,3) -166.16 calculate D2E/DX2 analytically ! ! D10 D(20,1,4,19) 0.0021 calculate D2E/DX2 analytically ! ! D11 D(1,2,5,6) -71.9746 calculate D2E/DX2 analytically ! ! D12 D(1,2,5,7) 56.5245 calculate D2E/DX2 analytically ! ! D13 D(1,2,5,18) 173.08 calculate D2E/DX2 analytically ! ! D14 D(10,2,5,6) 49.9087 calculate D2E/DX2 analytically ! ! D15 D(10,2,5,7) 178.4079 calculate D2E/DX2 analytically ! ! D16 D(10,2,5,18) -65.0367 calculate D2E/DX2 analytically ! ! D17 D(14,2,5,6) 166.6019 calculate D2E/DX2 analytically ! ! D18 D(14,2,5,7) -64.899 calculate D2E/DX2 analytically ! ! D19 D(14,2,5,18) 51.6564 calculate D2E/DX2 analytically ! ! D20 D(1,2,14,11) -32.6257 calculate D2E/DX2 analytically ! ! D21 D(1,2,14,15) -157.5789 calculate D2E/DX2 analytically ! ! D22 D(1,2,14,16) 87.9909 calculate D2E/DX2 analytically ! ! D23 D(5,2,14,11) 70.0193 calculate D2E/DX2 analytically ! ! D24 D(5,2,14,15) -54.9339 calculate D2E/DX2 analytically ! ! D25 D(5,2,14,16) -169.3641 calculate D2E/DX2 analytically ! ! D26 D(10,2,14,11) 172.5679 calculate D2E/DX2 analytically ! ! D27 D(10,2,14,15) 47.6147 calculate D2E/DX2 analytically ! ! D28 D(10,2,14,16) -66.8154 calculate D2E/DX2 analytically ! ! D29 D(7,3,4,1) 65.2452 calculate D2E/DX2 analytically ! ! D30 D(7,3,4,19) -100.8446 calculate D2E/DX2 analytically ! ! D31 D(9,3,4,1) 171.6755 calculate D2E/DX2 analytically ! ! D32 D(9,3,4,19) 5.5857 calculate D2E/DX2 analytically ! ! D33 D(11,3,4,1) -34.4274 calculate D2E/DX2 analytically ! ! D34 D(11,3,4,19) 159.4828 calculate D2E/DX2 analytically ! ! D35 D(4,3,7,5) -56.5206 calculate D2E/DX2 analytically ! ! D36 D(4,3,7,8) 71.9795 calculate D2E/DX2 analytically ! ! D37 D(4,3,7,17) -173.075 calculate D2E/DX2 analytically ! ! D38 D(9,3,7,5) -178.4035 calculate D2E/DX2 analytically ! ! D39 D(9,3,7,8) -49.9034 calculate D2E/DX2 analytically ! ! D40 D(9,3,7,17) 65.0421 calculate D2E/DX2 analytically ! ! D41 D(11,3,7,5) 64.9043 calculate D2E/DX2 analytically ! ! D42 D(11,3,7,8) -166.5956 calculate D2E/DX2 analytically ! ! D43 D(11,3,7,17) -51.6501 calculate D2E/DX2 analytically ! ! D44 D(4,3,11,12) 157.5513 calculate D2E/DX2 analytically ! ! D45 D(4,3,11,13) -88.019 calculate D2E/DX2 analytically ! ! D46 D(4,3,11,14) 32.6008 calculate D2E/DX2 analytically ! ! D47 D(7,3,11,12) 54.9163 calculate D2E/DX2 analytically ! ! D48 D(7,3,11,13) 169.346 calculate D2E/DX2 analytically ! ! D49 D(7,3,11,14) -70.0342 calculate D2E/DX2 analytically ! ! D50 D(9,3,11,12) -47.6343 calculate D2E/DX2 analytically ! ! D51 D(9,3,11,13) 66.7953 calculate D2E/DX2 analytically ! ! D52 D(9,3,11,14) -172.5848 calculate D2E/DX2 analytically ! ! D53 D(2,5,7,3) -0.0012 calculate D2E/DX2 analytically ! ! D54 D(2,5,7,8) -101.1737 calculate D2E/DX2 analytically ! ! D55 D(2,5,7,17) 115.148 calculate D2E/DX2 analytically ! ! D56 D(6,5,7,3) 101.1755 calculate D2E/DX2 analytically ! ! D57 D(6,5,7,8) 0.0029 calculate D2E/DX2 analytically ! ! D58 D(6,5,7,17) -143.6753 calculate D2E/DX2 analytically ! ! D59 D(18,5,7,3) -115.1487 calculate D2E/DX2 analytically ! ! D60 D(18,5,7,8) 143.6787 calculate D2E/DX2 analytically ! ! D61 D(18,5,7,17) 0.0004 calculate D2E/DX2 analytically ! ! D62 D(2,5,18,21) -109.4369 calculate D2E/DX2 analytically ! ! D63 D(6,5,18,21) 154.4541 calculate D2E/DX2 analytically ! ! D64 D(7,5,18,21) 5.6663 calculate D2E/DX2 analytically ! ! D65 D(3,7,17,21) 109.4345 calculate D2E/DX2 analytically ! ! D66 D(5,7,17,21) -5.667 calculate D2E/DX2 analytically ! ! D67 D(8,7,17,21) -154.4577 calculate D2E/DX2 analytically ! ! D68 D(3,11,12,23) -101.5005 calculate D2E/DX2 analytically ! ! D69 D(13,11,12,23) 142.777 calculate D2E/DX2 analytically ! ! D70 D(14,11,12,23) 24.0644 calculate D2E/DX2 analytically ! ! D71 D(3,11,14,2) 0.0159 calculate D2E/DX2 analytically ! ! D72 D(3,11,14,15) 123.777 calculate D2E/DX2 analytically ! ! D73 D(3,11,14,16) -119.6829 calculate D2E/DX2 analytically ! ! D74 D(12,11,14,2) -123.7395 calculate D2E/DX2 analytically ! ! D75 D(12,11,14,15) 0.0216 calculate D2E/DX2 analytically ! ! D76 D(12,11,14,16) 116.5617 calculate D2E/DX2 analytically ! ! D77 D(13,11,14,2) 119.7201 calculate D2E/DX2 analytically ! ! D78 D(13,11,14,15) -116.5188 calculate D2E/DX2 analytically ! ! D79 D(13,11,14,16) 0.0214 calculate D2E/DX2 analytically ! ! D80 D(11,12,23,15) -26.0269 calculate D2E/DX2 analytically ! ! D81 D(11,12,23,21) 72.6546 calculate D2E/DX2 analytically ! ! D82 D(2,14,15,23) 101.4768 calculate D2E/DX2 analytically ! ! D83 D(11,14,15,23) -24.092 calculate D2E/DX2 analytically ! ! D84 D(16,14,15,23) -142.8037 calculate D2E/DX2 analytically ! ! D85 D(14,15,23,12) 26.0385 calculate D2E/DX2 analytically ! ! D86 D(14,15,23,21) -72.6272 calculate D2E/DX2 analytically ! ! D87 D(7,17,21,18) 9.073 calculate D2E/DX2 analytically ! ! D88 D(7,17,21,22) 128.3929 calculate D2E/DX2 analytically ! ! D89 D(7,17,21,23) -110.4227 calculate D2E/DX2 analytically ! ! D90 D(5,18,21,17) -9.0727 calculate D2E/DX2 analytically ! ! D91 D(5,18,21,22) -128.3924 calculate D2E/DX2 analytically ! ! D92 D(5,18,21,23) 110.4231 calculate D2E/DX2 analytically ! ! D93 D(17,21,23,12) 27.6341 calculate D2E/DX2 analytically ! ! D94 D(17,21,23,15) 90.3251 calculate D2E/DX2 analytically ! ! D95 D(18,21,23,12) -90.3253 calculate D2E/DX2 analytically ! ! D96 D(18,21,23,15) -27.6343 calculate D2E/DX2 analytically ! ! D97 D(22,21,23,12) 148.6543 calculate D2E/DX2 analytically ! ! D98 D(22,21,23,15) -148.6547 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 -1.638211 -0.179354 0.045461 2 6 0 -0.695925 -0.840370 0.818647 3 6 0 -0.695746 1.888686 0.819749 4 6 0 -1.638124 1.228401 0.046041 5 6 0 1.219962 -0.170300 -0.295792 6 1 0 0.939948 -0.819942 -1.108238 7 6 0 1.220166 1.218921 -0.295271 8 1 0 0.940309 1.869286 -1.107193 9 1 0 -0.593417 2.968887 0.726103 10 1 0 -0.593725 -1.920510 0.724171 11 6 0 -0.248865 1.302694 2.143568 12 1 0 0.734212 1.706862 2.408955 13 1 0 -0.938008 1.665379 2.918870 14 6 0 -0.249178 -0.255484 2.143004 15 1 0 0.733646 -0.660221 2.408471 16 1 0 -0.938760 -0.618441 2.917790 17 8 0 2.303590 1.671777 0.453913 18 8 0 2.303242 -0.624062 0.453055 19 1 0 -2.203711 1.769260 -0.710251 20 1 0 -2.203838 -0.719519 -0.711297 21 6 0 2.911704 0.523541 1.037669 22 1 0 3.988473 0.523458 0.822808 23 1 0 2.744084 0.523157 2.123476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386601 0.000000 3 C 2.400948 2.729056 0.000000 4 C 1.407755 2.400931 1.386606 0.000000 5 C 2.878487 2.315510 3.025524 3.200293 0.000000 6 H 2.896252 2.527723 3.705306 3.489201 1.077270 7 C 3.200248 3.025375 2.315723 2.878612 1.389221 8 H 3.489169 3.705179 2.527876 2.896377 2.212801 9 H 3.386191 3.811759 1.089071 2.140839 3.766578 10 H 2.140846 1.089070 3.811760 3.386188 2.719011 11 C 2.920411 2.558906 1.515120 2.516979 3.205876 12 H 3.843475 3.326073 2.145558 3.382346 3.327965 13 H 3.485656 3.278462 2.124821 2.989023 4.284927 14 C 2.516921 1.515123 2.558885 2.920332 2.848395 15 H 3.382418 2.145616 3.326278 3.843600 2.790979 16 H 2.988695 2.124764 3.278188 3.485237 3.897181 17 O 4.373936 3.929504 3.029341 3.987488 2.264852 18 O 3.987349 3.029100 3.929669 4.373974 1.392899 19 H 2.165176 3.379514 2.151539 1.088299 3.956666 20 H 1.088299 2.151542 3.379523 2.165175 3.492376 21 C 4.709592 3.863057 3.863264 4.709681 2.263079 22 H 5.723441 4.878896 4.879115 5.723540 3.065488 23 H 4.900630 3.923703 3.923877 4.900700 2.942225 6 7 8 9 10 6 H 0.000000 7 C 2.212780 0.000000 8 H 2.689228 1.077271 0.000000 9 H 4.480093 2.719314 2.631047 0.000000 10 H 2.630804 3.766363 4.479923 4.889397 0.000000 11 C 4.061170 2.848333 3.507507 2.214526 3.538737 12 H 4.335633 2.790534 3.525926 2.487428 4.214231 13 H 5.091280 3.897144 4.447339 2.574122 4.218273 14 C 3.507593 3.205935 4.061195 3.538739 2.214523 15 H 3.526374 3.328377 4.336013 4.214485 2.487390 16 H 4.447364 4.284929 5.091185 4.218018 2.574178 17 O 3.241681 1.392897 2.081970 3.185787 4.622986 18 O 2.081965 2.264869 3.241719 4.623253 3.185389 19 H 4.092059 3.492566 3.170557 2.468859 4.273643 20 H 3.170337 3.956567 4.091980 4.273630 2.468888 21 C 3.209000 2.263091 3.209028 4.285168 4.284822 22 H 3.850606 3.065500 3.850644 5.194534 5.194155 23 H 3.937359 2.942235 3.937371 4.367283 4.366982 11 12 13 14 15 11 C 0.000000 12 H 1.095546 0.000000 13 H 1.098886 1.748728 0.000000 14 C 1.558178 2.211014 2.183155 0.000000 15 H 2.211003 2.367083 2.909183 1.095549 0.000000 16 H 2.183148 2.909429 2.283820 1.098888 1.748740 17 O 3.083210 2.507264 4.072347 3.617179 3.423921 18 O 3.617108 3.423537 4.671989 3.083281 2.507706 19 H 3.490471 4.285409 3.844907 4.007599 4.925126 20 H 4.007683 4.924980 4.524176 3.490424 4.285473 21 C 3.437919 2.832340 4.434297 3.437996 2.832724 22 H 4.506289 3.808743 5.474273 4.506368 3.809111 23 H 3.092867 2.349945 3.936384 3.092940 2.350206 16 17 18 19 20 16 H 0.000000 17 O 4.672111 0.000000 18 O 4.072533 2.295839 0.000000 19 H 4.523703 4.656237 5.233918 0.000000 20 H 3.844595 5.233824 4.656028 2.488779 0.000000 21 C 4.434529 1.424437 1.424426 5.547478 5.547328 22 H 5.474532 2.072088 2.072082 6.499649 6.499475 23 H 3.936689 2.073838 2.073827 5.836391 5.836275 21 22 23 21 C 0.000000 22 H 1.097996 0.000000 23 H 1.098669 1.800067 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.109575 -0.704028 -0.726606 2 6 0 -1.193909 -1.364519 0.078359 3 6 0 -1.194148 1.364537 0.078121 4 6 0 -2.109704 0.703727 -0.726717 5 6 0 0.758510 -0.694695 -0.970917 6 1 0 0.506249 -1.344777 -1.792056 7 6 0 0.758503 0.694526 -0.971074 8 1 0 0.506200 1.344451 -1.792325 9 1 0 -1.088858 2.444708 -0.012540 10 1 0 -1.088420 -2.444689 -0.012070 11 6 0 -0.792253 0.779261 1.416598 12 1 0 0.181220 1.183711 1.714911 13 1 0 -1.507296 1.142217 2.167948 14 6 0 -0.792330 -0.778917 1.416792 15 1 0 0.181000 -1.183371 1.715576 16 1 0 -1.507694 -1.141603 2.167970 17 8 0 1.815883 1.147916 -0.185869 18 8 0 1.815884 -1.147923 -0.185606 19 1 0 -2.649441 1.244129 -1.501988 20 1 0 -2.649185 -1.244650 -1.501810 21 6 0 2.404048 0.000060 0.418704 22 1 0 3.487473 0.000041 0.240415 23 1 0 2.199769 0.000180 1.498214 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100582 1.0127514 0.9486924 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -3.986518606281 -1.330419291976 -1.373085413292 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -3.986518606281 -1.330419291976 -1.373085413292 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -3.986518606281 -1.330419291976 -1.373085413292 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -3.986518606281 -1.330419291976 -1.373085413292 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -2.256161735299 -2.578567643306 0.148077912974 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -2.256161735299 -2.578567643306 0.148077912974 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -2.256161735299 -2.578567643306 0.148077912974 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -2.256161735299 -2.578567643306 0.148077912974 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -2.256613268303 2.578600882623 0.147627223617 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 -2.256613268303 2.578600882623 0.147627223617 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 -2.256613268303 2.578600882623 0.147627223617 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -2.256613268303 2.578600882623 0.147627223617 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -3.986762894962 1.329851400590 -1.373296902202 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 -3.986762894962 1.329851400590 -1.373296902202 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 -3.986762894962 1.329851400590 -1.373296902202 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -3.986762894962 1.329851400590 -1.373296902202 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 1.433376880716 -1.312784133754 -1.834767597751 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 18 SP 3 bf 62 - 65 1.433376880716 -1.312784133754 -1.834767597751 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 19 SP 1 bf 66 - 69 1.433376880716 -1.312784133754 -1.834767597751 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 1.433376880716 -1.312784133754 -1.834767597751 0.8000000000D+00 0.1000000000D+01 Atom H6 Shell 21 S 3 bf 76 - 76 0.956671974628 -2.541259890609 -3.386494653328 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 22 S 1 bf 77 - 77 0.956671974628 -2.541259890609 -3.386494653328 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 23 S 6 bf 78 - 78 1.433363272763 1.312463172561 -1.835064434930 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C7 Shell 24 SP 3 bf 79 - 82 1.433363272763 1.312463172561 -1.835064434930 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C7 Shell 25 SP 1 bf 83 - 86 1.433363272763 1.312463172561 -1.835064434930 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 26 D 1 bf 87 - 92 1.433363272763 1.312463172561 -1.835064434930 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 0.956578984732 2.540643831234 -3.387003645300 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 0.956578984732 2.540643831234 -3.387003645300 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 -2.057643935328 4.619828348689 -0.023697467694 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 -2.057643935328 4.619828348689 -0.023697467694 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 -2.056815881587 -4.619793569034 -0.022808157234 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 -2.056815881587 -4.619793569034 -0.022808157234 0.1612777588D+00 0.1000000000D+01 Atom C11 Shell 33 S 6 bf 99 - 99 -1.497141638622 1.472589490793 2.676981695610 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C11 Shell 34 SP 3 bf 100 - 103 -1.497141638622 1.472589490793 2.676981695610 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C11 Shell 35 SP 1 bf 104 - 107 -1.497141638622 1.472589490793 2.676981695610 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 36 D 1 bf 108 - 113 -1.497141638622 1.472589490793 2.676981695610 0.8000000000D+00 0.1000000000D+01 Atom H12 Shell 37 S 3 bf 114 - 114 0.342455597752 2.236890172453 3.240712718277 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 38 S 1 bf 115 - 115 0.342455597752 2.236890172453 3.240712718277 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 39 S 3 bf 116 - 116 -2.848377172400 2.158476575623 4.096827926044 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 40 S 1 bf 117 - 117 -2.848377172400 2.158476575623 4.096827926044 0.1612777588D+00 0.1000000000D+01 Atom C14 Shell 41 S 6 bf 118 - 118 -1.497287352838 -1.471939867766 2.677348487876 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C14 Shell 42 SP 3 bf 119 - 122 -1.497287352838 -1.471939867766 2.677348487876 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C14 Shell 43 SP 1 bf 123 - 126 -1.497287352838 -1.471939867766 2.677348487876 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C14 Shell 44 D 1 bf 127 - 132 -1.497287352838 -1.471939867766 2.677348487876 0.8000000000D+00 0.1000000000D+01 Atom H15 Shell 45 S 3 bf 133 - 133 0.342040398569 -2.236247350154 3.241968002036 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 46 S 1 bf 134 - 134 0.342040398569 -2.236247350154 3.241968002036 0.1612777588D+00 0.1000000000D+01 Atom H16 Shell 47 S 3 bf 135 - 135 -2.849128043810 -2.157317649844 4.096868744279 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 48 S 1 bf 136 - 136 -2.849128043810 -2.157317649844 4.096868744279 0.1612777588D+00 0.1000000000D+01 Atom O17 Shell 49 S 6 bf 137 - 137 3.431522288400 2.169247215286 -0.351241886560 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O17 Shell 50 SP 3 bf 138 - 141 3.431522288400 2.169247215286 -0.351241886560 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O17 Shell 51 SP 1 bf 142 - 145 3.431522288400 2.169247215286 -0.351241886560 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O17 Shell 52 D 1 bf 146 - 151 3.431522288400 2.169247215286 -0.351241886560 0.8000000000D+00 0.1000000000D+01 Atom O18 Shell 53 S 6 bf 152 - 152 3.431522996768 -2.169259342294 -0.350743958703 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O18 Shell 54 SP 3 bf 153 - 156 3.431522996768 -2.169259342294 -0.350743958703 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O18 Shell 55 SP 1 bf 157 - 160 3.431522996768 -2.169259342294 -0.350743958703 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O18 Shell 56 D 1 bf 161 - 166 3.431522996768 -2.169259342294 -0.350743958703 0.8000000000D+00 0.1000000000D+01 Atom H19 Shell 57 S 3 bf 167 - 167 -5.006717903961 2.351062366012 -2.838345752597 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 58 S 1 bf 168 - 168 -5.006717903961 2.351062366012 -2.838345752597 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 59 S 3 bf 169 - 169 -5.006234932168 -2.352048474544 -2.838010350154 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 60 S 1 bf 170 - 170 -5.006234932168 -2.352048474544 -2.838010350154 0.1612777588D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 4.542991972389 0.000113444198 0.791235096277 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C21 Shell 62 SP 3 bf 172 - 175 4.542991972389 0.000113444198 0.791235096277 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C21 Shell 63 SP 1 bf 176 - 179 4.542991972389 0.000113444198 0.791235096277 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 4.542991972389 0.000113444198 0.791235096277 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 6.590368179711 0.000076987185 0.454318159806 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 6.590368179711 0.000076987185 0.454318159806 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 4.156960675145 0.000340945268 2.831214828898 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 4.156960675145 0.000340945268 2.831214828898 0.1612777588D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.5347639371 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jed15\3rd Year Computational\JMOL MO opt\jed15- exo TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.488668994 A.U. after 1 cycles NFock= 1 Conv=0.28D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.78D+02 8.74D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.96D+01 1.04D+00. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 2.55D-01 9.84D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 6.80D-04 4.83D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.05D-06 1.29D-04. 53 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.07D-10 3.72D-06. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 6.92D-13 1.01D-07. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 5.66D-16 3.06D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 404 with 72 vectors. Isotropic polarizability for W= 0.000000 101.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17684 -19.17683 -10.29230 -10.23860 -10.23802 Alpha occ. eigenvalues -- -10.18644 -10.18641 -10.18037 -10.18019 -10.16936 Alpha occ. eigenvalues -- -10.16886 -1.10717 -1.01320 -0.82908 -0.76591 Alpha occ. eigenvalues -- -0.73370 -0.72868 -0.64376 -0.61453 -0.60399 Alpha occ. eigenvalues -- -0.58468 -0.53237 -0.51154 -0.49418 -0.47020 Alpha occ. eigenvalues -- -0.44671 -0.44355 -0.44104 -0.40558 -0.39790 Alpha occ. eigenvalues -- -0.38964 -0.38415 -0.37329 -0.35526 -0.34882 Alpha occ. eigenvalues -- -0.32858 -0.31943 -0.31708 -0.28626 -0.19801 Alpha occ. eigenvalues -- -0.18560 Alpha virt. eigenvalues -- -0.00699 0.01019 0.08379 0.11233 0.11913 Alpha virt. eigenvalues -- 0.12247 0.12316 0.13517 0.14424 0.14526 Alpha virt. eigenvalues -- 0.16394 0.17144 0.17765 0.19270 0.19777 Alpha virt. eigenvalues -- 0.20300 0.22889 0.23612 0.24272 0.24911 Alpha virt. eigenvalues -- 0.30439 0.31362 0.32662 0.37013 0.43216 Alpha virt. eigenvalues -- 0.47398 0.47797 0.49140 0.50831 0.52317 Alpha virt. eigenvalues -- 0.54653 0.54787 0.54867 0.56891 0.57934 Alpha virt. eigenvalues -- 0.60743 0.61335 0.61823 0.63631 0.66309 Alpha virt. eigenvalues -- 0.67863 0.71283 0.72293 0.74094 0.75190 Alpha virt. eigenvalues -- 0.77536 0.79575 0.79877 0.81071 0.82847 Alpha virt. eigenvalues -- 0.84211 0.85443 0.86451 0.88061 0.88445 Alpha virt. eigenvalues -- 0.88520 0.88709 0.89806 0.91386 0.93717 Alpha virt. eigenvalues -- 0.94030 0.95124 1.00794 1.01439 1.02295 Alpha virt. eigenvalues -- 1.02725 1.09209 1.09921 1.11414 1.14921 Alpha virt. eigenvalues -- 1.15187 1.18946 1.20405 1.25127 1.26439 Alpha virt. eigenvalues -- 1.36726 1.37046 1.39833 1.42704 1.43216 Alpha virt. eigenvalues -- 1.43860 1.47574 1.49204 1.52643 1.58530 Alpha virt. eigenvalues -- 1.63999 1.66109 1.72044 1.72342 1.75845 Alpha virt. eigenvalues -- 1.77089 1.79419 1.86001 1.87778 1.88534 Alpha virt. eigenvalues -- 1.90842 1.93562 1.95825 1.97652 1.97838 Alpha virt. eigenvalues -- 1.98101 2.00053 2.01937 2.04161 2.08890 Alpha virt. eigenvalues -- 2.12024 2.14083 2.16019 2.23013 2.25488 Alpha virt. eigenvalues -- 2.26203 2.27992 2.29193 2.30961 2.31855 Alpha virt. eigenvalues -- 2.37117 2.40151 2.43436 2.44809 2.45144 Alpha virt. eigenvalues -- 2.48408 2.52225 2.54538 2.59890 2.62740 Alpha virt. eigenvalues -- 2.64518 2.67569 2.69296 2.69442 2.73616 Alpha virt. eigenvalues -- 2.76592 2.80390 2.86686 2.87995 2.94456 Alpha virt. eigenvalues -- 3.10576 3.13119 4.00622 4.10578 4.12767 Alpha virt. eigenvalues -- 4.25202 4.26809 4.36207 4.37018 4.44858 Alpha virt. eigenvalues -- 4.48935 4.64966 4.87452 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17684 -19.17683 -10.29230 -10.23860 -10.23802 1 1 C 1S -0.00001 0.00002 -0.00002 -0.00009 0.00004 2 2S -0.00007 0.00009 -0.00007 -0.00010 0.00006 3 2PX 0.00000 0.00000 -0.00002 -0.00007 0.00005 4 2PY 0.00001 0.00001 -0.00005 -0.00001 0.00000 5 2PZ 0.00000 -0.00002 0.00001 0.00003 0.00001 6 3S 0.00082 -0.00084 0.00019 0.00040 0.00110 7 3PX 0.00034 -0.00032 0.00024 -0.00002 0.00054 8 3PY 0.00027 0.00002 0.00025 -0.00018 0.00035 9 3PZ 0.00024 -0.00016 0.00019 -0.00007 0.00056 10 4XX -0.00001 0.00001 -0.00001 -0.00006 0.00003 11 4YY -0.00001 0.00002 -0.00003 -0.00006 0.00005 12 4ZZ -0.00002 0.00004 -0.00003 -0.00007 0.00004 13 4XY 0.00001 0.00001 0.00001 -0.00002 0.00001 14 4XZ 0.00001 -0.00002 0.00002 0.00000 -0.00001 15 4YZ -0.00001 0.00001 0.00000 -0.00006 0.00006 16 2 C 1S 0.00002 -0.00002 0.00004 -0.00011 0.00022 17 2S 0.00009 -0.00012 0.00012 -0.00041 0.00085 18 2PX 0.00001 0.00002 0.00003 -0.00010 0.00008 19 2PY 0.00000 0.00000 0.00006 -0.00008 0.00015 20 2PZ 0.00001 0.00001 0.00003 -0.00003 0.00010 21 3S -0.00082 0.00081 -0.00079 0.00149 -0.00368 22 3PX -0.00006 -0.00012 -0.00019 0.00090 -0.00075 23 3PY -0.00039 0.00030 -0.00067 0.00037 -0.00137 24 3PZ -0.00010 -0.00022 -0.00037 0.00000 0.00002 25 4XX -0.00001 0.00003 0.00004 -0.00005 0.00013 26 4YY 0.00001 -0.00001 0.00004 -0.00020 0.00028 27 4ZZ 0.00001 -0.00001 0.00003 -0.00013 0.00020 28 4XY 0.00000 -0.00002 -0.00002 0.00007 -0.00010 29 4XZ -0.00001 0.00001 -0.00003 -0.00009 0.00012 30 4YZ -0.00001 -0.00001 -0.00002 -0.00003 0.00005 31 3 C 1S -0.00002 0.00000 0.00004 -0.00011 -0.00023 32 2S -0.00015 -0.00003 0.00012 -0.00041 -0.00085 33 2PX 0.00001 0.00002 0.00003 -0.00010 -0.00008 34 2PY 0.00000 0.00000 -0.00006 0.00008 0.00015 35 2PZ 0.00000 0.00001 0.00003 -0.00003 -0.00010 36 3S 0.00115 0.00007 -0.00079 0.00147 0.00369 37 3PX -0.00003 -0.00012 -0.00019 0.00090 0.00076 38 3PY -0.00049 0.00003 0.00067 -0.00036 -0.00137 39 3PZ -0.00007 -0.00023 -0.00037 0.00000 -0.00002 40 4XX 0.00002 0.00001 0.00004 -0.00005 -0.00013 41 4YY -0.00002 0.00000 0.00004 -0.00020 -0.00028 42 4ZZ -0.00002 0.00000 0.00003 -0.00012 -0.00020 43 4XY 0.00001 0.00001 0.00002 -0.00007 -0.00010 44 4XZ 0.00002 0.00000 -0.00003 -0.00009 -0.00012 45 4YZ 0.00000 0.00001 0.00002 0.00003 0.00005 46 4 C 1S 0.00002 0.00001 -0.00002 -0.00008 -0.00004 47 2S 0.00011 0.00002 -0.00007 -0.00010 -0.00006 48 2PX 0.00001 0.00000 -0.00002 -0.00007 -0.00005 49 2PY 0.00000 -0.00001 0.00005 0.00001 0.00000 50 2PZ -0.00002 -0.00001 0.00001 0.00003 -0.00001 51 3S -0.00117 -0.00010 0.00019 0.00041 -0.00110 52 3PX -0.00046 -0.00002 0.00024 -0.00002 -0.00054 53 3PY 0.00019 -0.00019 -0.00025 0.00017 0.00035 54 3PZ -0.00028 0.00004 0.00019 -0.00007 -0.00057 55 4XX 0.00001 0.00000 -0.00001 -0.00006 -0.00003 56 4YY 0.00002 0.00001 -0.00003 -0.00006 -0.00005 57 4ZZ 0.00004 0.00002 -0.00003 -0.00007 -0.00004 58 4XY 0.00000 -0.00001 -0.00001 0.00002 0.00001 59 4XZ -0.00002 -0.00001 0.00002 0.00000 0.00001 60 4YZ -0.00001 0.00000 0.00000 0.00006 0.00006 61 5 C 1S -0.00001 0.00001 -0.00012 0.70404 -0.70036 62 2S -0.00007 0.00030 -0.00038 0.03470 -0.03551 63 2PX -0.00015 0.00022 0.00006 0.00041 -0.00036 64 2PY 0.00004 -0.00015 -0.00014 -0.00024 -0.00010 65 2PZ -0.00011 0.00017 0.00002 0.00061 -0.00067 66 3S 0.00118 -0.00193 0.00089 -0.00721 0.01897 67 3PX 0.00079 -0.00078 0.00066 0.00005 0.00024 68 3PY -0.00022 0.00061 0.00057 0.00046 0.00480 69 3PZ 0.00075 -0.00061 0.00080 -0.00081 0.00264 70 4XX -0.00008 0.00009 0.00007 -0.00641 0.00609 71 4YY -0.00014 0.00005 -0.00003 -0.00646 0.00588 72 4ZZ -0.00006 0.00003 -0.00003 -0.00636 0.00603 73 4XY 0.00001 -0.00008 0.00004 -0.00009 -0.00002 74 4XZ -0.00004 0.00006 0.00018 0.00019 -0.00019 75 4YZ 0.00000 -0.00007 0.00000 0.00007 -0.00001 76 6 H 1S 0.00000 0.00012 0.00006 -0.00026 0.00012 77 2S 0.00009 0.00008 0.00039 0.00140 -0.00070 78 7 C 1S 0.00001 0.00000 -0.00012 0.70001 0.70438 79 2S 0.00025 0.00018 -0.00038 0.03450 0.03570 80 2PX 0.00025 0.00007 0.00006 0.00041 0.00036 81 2PY 0.00013 0.00008 0.00014 0.00024 -0.00010 82 2PZ 0.00020 0.00006 0.00002 0.00060 0.00067 83 3S -0.00215 -0.00068 0.00089 -0.00710 -0.01901 84 3PX -0.00110 -0.00007 0.00066 0.00005 -0.00024 85 3PY -0.00056 -0.00032 -0.00057 -0.00049 0.00480 86 3PZ -0.00097 0.00003 0.00080 -0.00079 -0.00265 87 4XX 0.00012 0.00002 0.00007 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0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00001 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00003 0.00000 0.00000 0.00000 0.00000 189 2S -0.00016 0.00000 0.00000 0.00000 0.00000 171 172 173 174 175 171 21 C 1S 2.04980 172 2S -0.01427 0.34291 173 2PX 0.00000 0.00000 0.42805 174 2PY 0.00000 0.00000 0.00000 0.29269 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.42487 176 3S -0.02762 0.21128 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.08854 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.04043 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.08272 180 4XX -0.00141 0.00019 0.00000 0.00000 0.00000 181 4YY -0.00104 -0.00728 0.00000 0.00000 0.00000 182 4ZZ -0.00140 -0.00031 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S -0.00189 0.03335 0.09741 0.00000 0.00385 187 2S -0.00112 0.01682 0.05688 0.00000 0.00314 188 23 H 1S -0.00189 0.03298 0.00488 0.00000 0.09572 189 2S -0.00105 0.01599 0.00409 0.00000 0.05685 176 177 178 179 180 176 3S 0.23348 177 3PX 0.00000 0.06207 178 3PY 0.00000 0.00000 0.02606 179 3PZ 0.00000 0.00000 0.00000 0.06494 180 4XX 0.00151 0.00000 0.00000 0.00000 0.00335 181 4YY -0.00812 0.00000 0.00000 0.00000 -0.00041 182 4ZZ 0.00201 0.00000 0.00000 0.00000 -0.00055 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.03985 0.04873 0.00000 0.00026 0.00897 187 2S 0.02109 0.04010 0.00000 -0.00020 0.00902 188 23 H 1S 0.04348 0.00168 0.00000 0.04186 -0.00142 189 2S 0.03018 0.00184 0.00000 0.02575 -0.00569 181 182 183 184 185 181 4YY 0.00343 182 4ZZ -0.00046 0.00350 183 4XY 0.00000 0.00000 0.00248 184 4XZ 0.00000 0.00000 0.00000 0.00106 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00274 186 22 H 1S -0.00137 -0.00146 0.00000 0.00049 0.00000 187 2S -0.00240 -0.00536 0.00000 0.00008 0.00000 188 23 H 1S -0.00145 0.00894 0.00000 0.00061 0.00000 189 2S -0.00314 0.01031 0.00000 0.00010 0.00000 186 187 188 189 186 22 H 1S 0.22350 187 2S 0.11454 0.16572 188 23 H 1S -0.00073 -0.01185 0.22401 189 2S -0.01284 -0.04733 0.12138 0.19879 Gross orbital populations: 1 1 1 C 1S 1.99191 2 2S 0.70501 3 2PX 0.64895 4 2PY 0.74795 5 2PZ 0.68316 6 3S 0.50002 7 3PX 0.32195 8 3PY 0.20204 9 3PZ 0.30110 10 4XX -0.01176 11 4YY 0.00155 12 4ZZ -0.00528 13 4XY 0.00869 14 4XZ 0.00540 15 4YZ 0.00997 16 2 C 1S 1.99262 17 2S 0.70383 18 2PX 0.61237 19 2PY 0.72535 20 2PZ 0.68244 21 3S 0.59620 22 3PX 0.32767 23 3PY 0.24311 24 3PZ 0.25795 25 4XX -0.01515 26 4YY 0.01157 27 4ZZ -0.00535 28 4XY 0.00395 29 4XZ 0.00662 30 4YZ 0.00631 31 3 C 1S 1.99262 32 2S 0.70383 33 2PX 0.61235 34 2PY 0.72536 35 2PZ 0.68244 36 3S 0.59618 37 3PX 0.32768 38 3PY 0.24310 39 3PZ 0.25796 40 4XX -0.01515 41 4YY 0.01157 42 4ZZ -0.00535 43 4XY 0.00395 44 4XZ 0.00662 45 4YZ 0.00631 46 4 C 1S 1.99191 47 2S 0.70501 48 2PX 0.64895 49 2PY 0.74796 50 2PZ 0.68314 51 3S 0.50002 52 3PX 0.32197 53 3PY 0.20202 54 3PZ 0.30110 55 4XX -0.01176 56 4YY 0.00154 57 4ZZ -0.00528 58 4XY 0.00869 59 4XZ 0.00540 60 4YZ 0.00997 61 5 C 1S 1.99219 62 2S 0.70394 63 2PX 0.59316 64 2PY 0.75710 65 2PZ 0.65429 66 3S 0.49498 67 3PX 0.25385 68 3PY 0.17400 69 3PZ 0.26763 70 4XX -0.00742 71 4YY 0.00527 72 4ZZ -0.00003 73 4XY 0.01112 74 4XZ 0.01091 75 4YZ 0.01425 76 6 H 1S 0.52971 77 2S 0.30213 78 7 C 1S 1.99219 79 2S 0.70394 80 2PX 0.59317 81 2PY 0.75708 82 2PZ 0.65431 83 3S 0.49498 84 3PX 0.25386 85 3PY 0.17399 86 3PZ 0.26763 87 4XX -0.00743 88 4YY 0.00526 89 4ZZ -0.00003 90 4XY 0.01112 91 4XZ 0.01091 92 4YZ 0.01425 93 8 H 1S 0.52970 94 2S 0.30213 95 9 H 1S 0.53359 96 2S 0.34361 97 10 H 1S 0.53359 98 2S 0.34361 99 11 C 1S 1.99220 100 2S 0.68132 101 2PX 0.72499 102 2PY 0.68460 103 2PZ 0.69614 104 3S 0.58935 105 3PX 0.33284 106 3PY 0.27010 107 3PZ 0.28727 108 4XX 0.00505 109 4YY -0.00217 110 4ZZ -0.00062 111 4XY 0.00716 112 4XZ 0.00968 113 4YZ 0.00762 114 12 H 1S 0.53199 115 2S 0.32146 116 13 H 1S 0.52953 117 2S 0.32410 118 14 C 1S 1.99220 119 2S 0.68132 120 2PX 0.72499 121 2PY 0.68460 122 2PZ 0.69614 123 3S 0.58935 124 3PX 0.33283 125 3PY 0.27009 126 3PZ 0.28728 127 4XX 0.00505 128 4YY -0.00217 129 4ZZ -0.00062 130 4XY 0.00716 131 4XZ 0.00969 132 4YZ 0.00762 133 15 H 1S 0.53199 134 2S 0.32148 135 16 H 1S 0.52953 136 2S 0.32409 137 17 O 1S 1.99234 138 2S 0.89932 139 2PX 0.93697 140 2PY 0.96358 141 2PZ 1.01234 142 3S 1.00625 143 3PX 0.52123 144 3PY 0.55961 145 3PZ 0.56877 146 4XX 0.00128 147 4YY -0.00122 148 4ZZ -0.00484 149 4XY 0.00765 150 4XZ 0.00371 151 4YZ 0.00696 152 18 O 1S 1.99234 153 2S 0.89932 154 2PX 0.93698 155 2PY 0.96356 156 2PZ 1.01236 157 3S 1.00625 158 3PX 0.52123 159 3PY 0.55959 160 3PZ 0.56879 161 4XX 0.00128 162 4YY -0.00122 163 4ZZ -0.00484 164 4XY 0.00765 165 4XZ 0.00371 166 4YZ 0.00696 167 19 H 1S 0.53307 168 2S 0.35110 169 20 H 1S 0.53307 170 2S 0.35110 171 21 C 1S 1.99193 172 2S 0.70992 173 2PX 0.73003 174 2PY 0.53059 175 2PZ 0.72491 176 3S 0.45533 177 3PX 0.24766 178 3PY 0.09849 179 3PZ 0.23699 180 4XX 0.01406 181 4YY 0.00335 182 4ZZ 0.01373 183 4XY 0.01768 184 4XZ 0.00681 185 4YZ 0.01937 186 22 H 1S 0.54013 187 2S 0.30933 188 23 H 1S 0.54161 189 2S 0.31784 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.906266 0.553401 -0.043943 0.509928 -0.016904 -0.004215 2 C 0.553401 4.999289 -0.022711 -0.043944 0.109667 -0.018631 3 C -0.043943 -0.022711 4.999247 0.553435 -0.006325 0.001041 4 C 0.509928 -0.043944 0.553435 4.906196 -0.022830 0.002106 5 C -0.016904 0.109667 -0.006325 -0.022830 4.923714 0.381034 6 H -0.004215 -0.018631 0.001041 0.002106 0.381034 0.540699 7 C -0.022839 -0.006324 0.109649 -0.016884 0.490222 -0.042178 8 H 0.002107 0.001041 -0.018621 -0.004214 -0.042177 -0.000192 9 H 0.007379 0.000137 0.361913 -0.042415 0.001099 -0.000034 10 H -0.042416 0.361915 0.000137 0.007379 -0.008905 -0.000381 11 C -0.031232 -0.033020 0.374478 -0.023519 -0.014419 0.000286 12 H 0.001074 0.001387 -0.033822 0.003492 0.000553 -0.000050 13 H 0.001687 0.002385 -0.039429 -0.005860 0.000341 0.000003 14 C -0.023518 0.374473 -0.033027 -0.031229 -0.004126 0.000462 15 H 0.003494 -0.033811 0.001390 0.001073 -0.010500 0.000522 16 H -0.005866 -0.039439 0.002383 0.001689 0.002065 -0.000059 17 O 0.000474 -0.000389 -0.010793 0.000580 -0.039178 0.002500 18 O 0.000580 -0.010799 -0.000388 0.000474 0.230648 -0.036732 19 H -0.051752 0.006077 -0.052126 0.367130 -0.000074 0.000020 20 H 0.367131 -0.052128 0.006077 -0.051750 0.000631 0.000298 21 C -0.000126 0.000260 0.000260 -0.000126 -0.058176 0.005649 22 H 0.000006 -0.000074 -0.000074 0.000006 0.003982 0.000081 23 H -0.000062 0.000715 0.000715 -0.000062 0.004888 -0.000394 7 8 9 10 11 12 1 C -0.022839 0.002107 0.007379 -0.042416 -0.031232 0.001074 2 C -0.006324 0.001041 0.000137 0.361915 -0.033020 0.001387 3 C 0.109649 -0.018621 0.361913 0.000137 0.374478 -0.033822 4 C -0.016884 -0.004214 -0.042415 0.007379 -0.023519 0.003492 5 C 0.490222 -0.042177 0.001099 -0.008905 -0.014419 0.000553 6 H -0.042178 -0.000192 -0.000034 -0.000381 0.000286 -0.000050 7 C 4.923717 0.381031 -0.008900 0.001100 -0.004115 -0.010515 8 H 0.381031 0.540690 -0.000379 -0.000034 0.000460 0.000523 9 H -0.008900 -0.000379 0.613634 -0.000004 -0.051200 -0.000664 10 H 0.001100 -0.000034 -0.000004 0.613631 0.005215 -0.000156 11 C -0.004115 0.000460 -0.051200 0.005215 5.060601 0.352741 12 H -0.010515 0.000523 -0.000664 -0.000156 0.352741 0.605954 13 H 0.002064 -0.000059 -0.000657 -0.000112 0.375818 -0.042571 14 C -0.014423 0.000286 0.005215 -0.051199 0.333679 -0.027675 15 H 0.000554 -0.000050 -0.000156 -0.000667 -0.027677 -0.012412 16 H 0.000341 0.000003 -0.000112 -0.000655 -0.034060 0.004406 17 O 0.230651 -0.036732 0.000523 -0.000011 -0.004502 0.013086 18 O -0.039177 0.002500 -0.000011 0.000524 0.000320 0.000124 19 H 0.000631 0.000298 -0.007995 -0.000145 0.005698 -0.000199 20 H -0.000074 0.000020 -0.000145 -0.007994 -0.000156 0.000017 21 C -0.058174 0.005649 -0.000038 -0.000038 -0.000449 -0.000292 22 H 0.003983 0.000081 0.000000 0.000000 0.000065 0.000259 23 H 0.004888 -0.000394 0.000009 0.000009 0.000523 -0.001806 13 14 15 16 17 18 1 C 0.001687 -0.023518 0.003494 -0.005866 0.000474 0.000580 2 C 0.002385 0.374473 -0.033811 -0.039439 -0.000389 -0.010799 3 C -0.039429 -0.033027 0.001390 0.002383 -0.010793 -0.000388 4 C -0.005860 -0.031229 0.001073 0.001689 0.000580 0.000474 5 C 0.000341 -0.004126 -0.010500 0.002065 -0.039178 0.230648 6 H 0.000003 0.000462 0.000522 -0.000059 0.002500 -0.036732 7 C 0.002064 -0.014423 0.000554 0.000341 0.230651 -0.039177 8 H -0.000059 0.000286 -0.000050 0.000003 -0.036732 0.002500 9 H -0.000657 0.005215 -0.000156 -0.000112 0.000523 -0.000011 10 H -0.000112 -0.051199 -0.000667 -0.000655 -0.000011 0.000524 11 C 0.375818 0.333679 -0.027677 -0.034060 -0.004502 0.000320 12 H -0.042571 -0.027675 -0.012412 0.004406 0.013086 0.000124 13 H 0.602096 -0.034061 0.004404 -0.012447 0.000029 -0.000028 14 C -0.034061 5.060580 0.352752 0.375820 0.000321 -0.004492 15 H 0.004404 0.352752 0.605942 -0.042566 0.000123 0.013071 16 H -0.012447 0.375820 -0.042566 0.602093 -0.000028 0.000029 17 O 0.000029 0.000321 0.000123 -0.000028 8.190558 -0.042487 18 O -0.000028 -0.004492 0.013071 0.000029 -0.042487 8.190572 19 H -0.000050 -0.000156 0.000017 -0.000001 -0.000014 0.000001 20 H -0.000001 0.005698 -0.000199 -0.000050 0.000001 -0.000014 21 C -0.000014 -0.000449 -0.000291 -0.000014 0.255653 0.255656 22 H -0.000002 0.000066 0.000259 -0.000002 -0.035468 -0.035469 23 H 0.000088 0.000521 -0.001802 0.000088 -0.050948 -0.050949 19 20 21 22 23 1 C -0.051752 0.367131 -0.000126 0.000006 -0.000062 2 C 0.006077 -0.052128 0.000260 -0.000074 0.000715 3 C -0.052126 0.006077 0.000260 -0.000074 0.000715 4 C 0.367130 -0.051750 -0.000126 0.000006 -0.000062 5 C -0.000074 0.000631 -0.058176 0.003982 0.004888 6 H 0.000020 0.000298 0.005649 0.000081 -0.000394 7 C 0.000631 -0.000074 -0.058174 0.003983 0.004888 8 H 0.000298 0.000020 0.005649 0.000081 -0.000394 9 H -0.007995 -0.000145 -0.000038 0.000000 0.000009 10 H -0.000145 -0.007994 -0.000038 0.000000 0.000009 11 C 0.005698 -0.000156 -0.000449 0.000065 0.000523 12 H -0.000199 0.000017 -0.000292 0.000259 -0.001806 13 H -0.000050 -0.000001 -0.000014 -0.000002 0.000088 14 C -0.000156 0.005698 -0.000449 0.000066 0.000521 15 H 0.000017 -0.000199 -0.000291 0.000259 -0.001802 16 H -0.000001 -0.000050 -0.000014 -0.000002 0.000088 17 O -0.000014 0.000001 0.255653 -0.035468 -0.050948 18 O 0.000001 -0.000014 0.255656 -0.035469 -0.050949 19 H 0.624219 -0.007408 0.000000 0.000000 0.000000 20 H -0.007408 0.624218 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 4.669071 0.366229 0.360618 22 H 0.000000 0.000000 0.366229 0.618286 -0.072752 23 H 0.000000 0.000000 0.360618 -0.072752 0.665554 Mulliken charges: 1 1 C -0.110653 2 C -0.149478 3 C -0.149465 4 C -0.110654 5 C 0.074772 6 H 0.168165 7 C 0.074773 8 H 0.168163 9 H 0.122802 10 H 0.122809 11 C -0.285535 12 H 0.146546 13 H 0.146374 14 C -0.285516 15 H 0.146531 16 H 0.146382 17 O -0.473950 18 O -0.473953 19 H 0.115828 20 H 0.115826 21 C 0.199143 22 H 0.150538 23 H 0.140551 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005174 2 C -0.026669 3 C -0.026663 4 C 0.005174 5 C 0.242937 7 C 0.242937 11 C 0.007385 14 C 0.007397 17 O -0.473950 18 O -0.473953 21 C 0.490231 APT charges: 1 1 C -0.099234 2 C 0.123539 3 C 0.123489 4 C -0.099142 5 C 0.345729 6 H 0.008169 7 C 0.345744 8 H 0.008173 9 H -0.027094 10 H -0.027086 11 C 0.068938 12 H -0.021292 13 H -0.041896 14 C 0.068951 15 H -0.021305 16 H -0.041898 17 O -0.678532 18 O -0.678473 19 H 0.001912 20 H 0.001912 21 C 0.788417 22 H -0.078333 23 H -0.070690 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.097321 2 C 0.096454 3 C 0.096395 4 C -0.097231 5 C 0.353898 7 C 0.353917 11 C 0.005750 14 C 0.005748 17 O -0.678532 18 O -0.678473 21 C 0.639395 Electronic spatial extent (au): = 1462.8661 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2910 Y= -0.0001 Z= -0.2503 Tot= 0.3838 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0621 YY= -66.2573 ZZ= -61.0980 XY= -0.0001 XZ= 2.5925 YZ= 0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5897 YY= -1.7849 ZZ= 3.3745 XY= -0.0001 XZ= 2.5925 YZ= 0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 35.3307 YYY= -0.0014 ZZZ= -4.5903 XYY= -4.5857 XXY= 0.0013 XXZ= 2.3238 XZZ= 4.2927 YZZ= 0.0003 YYZ= -4.6298 XYZ= 0.0010 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.3314 YYYY= -454.0201 ZZZZ= -400.8121 XXXY= 0.0009 XXXZ= 25.2474 YYYX= -0.0022 YYYZ= 0.0012 ZZZX= -1.4230 ZZZY= -0.0020 XXYY= -270.3033 XXZZ= -230.4581 YYZZ= -137.0173 XXYZ= 0.0020 YYXZ= 2.4754 ZZXY= -0.0009 N-N= 6.505347639371D+02 E-N=-2.466038022520D+03 KE= 4.958567396898D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176836 29.026218 2 O -19.176830 29.026284 3 O -10.292295 15.888379 4 O -10.238598 15.880970 5 O -10.238016 15.892084 6 O -10.186436 15.890008 7 O -10.186414 15.884506 8 O -10.180370 15.882765 9 O -10.180194 15.889177 10 O -10.169364 15.876087 11 O -10.168862 15.885789 12 O -1.107170 2.296507 13 O -1.013195 2.785728 14 O -0.829084 1.400528 15 O -0.765909 1.721683 16 O -0.733696 1.473755 17 O -0.728678 1.513930 18 O -0.643757 1.895237 19 O -0.614530 1.756534 20 O -0.603989 1.457206 21 O -0.584677 1.408521 22 O -0.532375 1.336076 23 O -0.511542 1.178824 24 O -0.494177 0.996032 25 O -0.470196 1.352490 26 O -0.446711 1.573918 27 O -0.443553 1.143033 28 O -0.441043 1.573756 29 O -0.405580 1.357447 30 O -0.397903 1.212973 31 O -0.389635 1.719107 32 O -0.384147 1.292317 33 O -0.373292 1.575199 34 O -0.355257 2.366483 35 O -0.348819 1.413678 36 O -0.328580 1.796961 37 O -0.319425 1.470151 38 O -0.317080 1.391307 39 O -0.286259 1.368459 40 O -0.198006 1.279521 41 O -0.185597 1.798741 42 V -0.006986 1.479528 43 V 0.010188 1.673713 44 V 0.083786 0.940083 45 V 0.112325 0.984514 46 V 0.119134 1.770354 47 V 0.122466 1.842671 48 V 0.123157 0.999987 49 V 0.135170 1.073435 50 V 0.144243 1.535420 51 V 0.145257 1.041200 52 V 0.163943 1.653374 53 V 0.171442 1.388376 54 V 0.177647 1.367807 55 V 0.192701 1.270980 56 V 0.197772 2.353389 57 V 0.203001 1.219662 58 V 0.228888 1.314353 59 V 0.236117 1.143584 60 V 0.242721 1.412683 61 V 0.249114 1.439826 62 V 0.304389 1.683473 63 V 0.313625 1.479592 64 V 0.326617 1.752308 65 V 0.370134 2.525634 66 V 0.432158 1.929583 67 V 0.473980 1.814295 68 V 0.477971 1.842659 69 V 0.491401 1.616044 70 V 0.508307 2.036387 71 V 0.523167 2.095520 72 V 0.546532 2.522551 73 V 0.547871 1.755756 74 V 0.548668 2.108101 75 V 0.568907 2.371582 76 V 0.579344 2.171921 77 V 0.607434 2.323821 78 V 0.613354 1.950981 79 V 0.618226 1.942445 80 V 0.636305 2.358906 81 V 0.663089 2.521669 82 V 0.678634 2.532043 83 V 0.712831 2.399498 84 V 0.722927 2.418488 85 V 0.740942 2.512550 86 V 0.751900 2.579568 87 V 0.775363 2.174651 88 V 0.795746 2.393704 89 V 0.798773 2.614823 90 V 0.810710 2.532988 91 V 0.828473 2.500810 92 V 0.842111 2.285813 93 V 0.854432 2.766061 94 V 0.864505 2.706408 95 V 0.880606 2.597068 96 V 0.884448 2.489274 97 V 0.885197 2.710954 98 V 0.887089 2.868304 99 V 0.898056 2.577239 100 V 0.913855 2.700555 101 V 0.937165 2.656041 102 V 0.940304 2.589414 103 V 0.951236 2.714935 104 V 1.007936 2.256277 105 V 1.014390 2.336376 106 V 1.022948 2.836204 107 V 1.027251 2.464859 108 V 1.092088 3.076119 109 V 1.099205 2.654194 110 V 1.114140 2.823578 111 V 1.149206 2.616012 112 V 1.151875 2.999891 113 V 1.189465 2.470872 114 V 1.204054 2.548158 115 V 1.251268 2.394757 116 V 1.264387 2.522642 117 V 1.367263 2.620159 118 V 1.370460 2.851769 119 V 1.398333 2.557557 120 V 1.427038 2.655114 121 V 1.432163 2.569740 122 V 1.438600 2.643861 123 V 1.475739 2.604534 124 V 1.492042 2.727373 125 V 1.526426 2.731802 126 V 1.585296 2.729112 127 V 1.639989 2.848132 128 V 1.661094 2.867850 129 V 1.720443 2.847295 130 V 1.723417 2.956497 131 V 1.758449 2.890034 132 V 1.770891 3.084049 133 V 1.794190 3.089684 134 V 1.860007 3.080341 135 V 1.877783 3.223053 136 V 1.885342 3.369064 137 V 1.908422 3.243955 138 V 1.935620 3.247706 139 V 1.958247 3.419420 140 V 1.976522 3.549611 141 V 1.978381 3.699176 142 V 1.981014 3.551901 143 V 2.000535 3.502410 144 V 2.019366 3.666495 145 V 2.041609 3.521292 146 V 2.088900 3.490912 147 V 2.120237 3.689762 148 V 2.140827 3.517958 149 V 2.160188 3.640536 150 V 2.230130 3.506001 151 V 2.254877 3.549652 152 V 2.262026 3.557635 153 V 2.279915 3.600191 154 V 2.291931 3.680239 155 V 2.309614 3.817477 156 V 2.318551 3.601922 157 V 2.371169 3.779160 158 V 2.401508 3.844965 159 V 2.434357 3.875077 160 V 2.448088 3.771404 161 V 2.451442 3.854184 162 V 2.484078 3.927508 163 V 2.522245 3.909228 164 V 2.545379 4.007367 165 V 2.598900 4.362536 166 V 2.627405 4.427867 167 V 2.645181 4.262202 168 V 2.675686 4.223223 169 V 2.692959 4.304453 170 V 2.694419 4.369060 171 V 2.736159 4.291616 172 V 2.765917 4.303028 173 V 2.803898 4.577678 174 V 2.866864 4.485887 175 V 2.879953 4.651925 176 V 2.944564 4.768118 177 V 3.105760 4.916553 178 V 3.131189 4.838727 179 V 4.006222 10.862464 180 V 4.105776 10.794559 181 V 4.127666 10.147716 182 V 4.252022 10.394602 183 V 4.268090 10.250246 184 V 4.362069 10.479362 185 V 4.370178 10.258845 186 V 4.448584 10.340601 187 V 4.489349 10.367748 188 V 4.649655 10.705344 189 V 4.874519 11.552618 Total kinetic energy from orbitals= 4.958567396898D+02 Exact polarizability: 121.186 0.000 96.577 6.401 0.001 86.090 Approx polarizability: 204.011 0.004 180.117 8.211 -0.002 127.240 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -528.8176 -6.6235 -0.0010 -0.0008 -0.0003 1.1253 Low frequencies --- 12.4695 98.5338 123.3620 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 22.5950501 5.1133298 9.0031676 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -528.8176 98.5290 123.3585 Red. masses -- 6.9481 4.2689 2.4727 Frc consts -- 1.1448 0.0244 0.0222 IR Inten -- 0.4122 0.0098 10.1091 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.06 -0.03 0.08 -0.09 0.02 -0.02 0.00 -0.02 2 6 0.33 0.08 -0.14 0.19 0.06 0.01 -0.01 0.00 -0.03 3 6 0.33 -0.08 -0.14 -0.19 0.06 -0.01 -0.01 0.00 -0.03 4 6 0.01 -0.06 -0.03 -0.08 -0.09 -0.02 -0.02 0.00 -0.02 5 6 -0.28 -0.10 0.20 -0.05 0.06 -0.06 0.00 0.00 0.02 6 1 0.23 0.15 -0.19 -0.07 0.18 -0.15 0.04 0.00 0.01 7 6 -0.28 0.10 0.20 0.05 0.06 0.06 0.00 0.00 0.02 8 1 0.23 -0.15 -0.19 0.07 0.18 0.15 0.04 0.00 0.01 9 1 0.16 -0.06 -0.05 -0.31 0.06 -0.07 -0.02 0.00 -0.03 10 1 0.16 0.06 -0.05 0.31 0.06 0.07 -0.01 0.00 -0.03 11 6 0.00 0.00 0.02 -0.07 0.15 -0.02 0.03 0.00 -0.04 12 1 -0.03 -0.01 0.14 -0.09 0.24 -0.08 0.04 -0.01 -0.08 13 1 -0.11 0.02 -0.10 -0.07 0.10 0.02 0.06 0.01 -0.02 14 6 0.00 0.00 0.02 0.07 0.15 0.02 0.03 0.00 -0.04 15 1 -0.03 0.01 0.14 0.09 0.24 0.08 0.04 0.01 -0.08 16 1 -0.11 -0.02 -0.10 0.07 0.10 -0.02 0.06 -0.01 -0.02 17 8 -0.03 -0.02 -0.03 0.03 -0.08 0.15 -0.09 0.01 0.13 18 8 -0.03 0.02 -0.03 -0.03 -0.08 -0.15 -0.09 -0.01 0.13 19 1 -0.16 0.01 0.14 -0.14 -0.17 -0.03 -0.03 0.00 -0.01 20 1 -0.16 -0.01 0.14 0.14 -0.17 0.03 -0.03 0.00 -0.01 21 6 -0.04 0.00 -0.01 0.00 -0.18 0.00 0.18 0.00 -0.15 22 1 -0.04 0.00 -0.01 0.00 -0.18 0.00 0.11 0.00 -0.63 23 1 -0.04 0.00 -0.01 0.00 -0.30 0.00 0.67 0.00 -0.06 4 5 6 A A A Frequencies -- 135.1432 173.0643 200.1030 Red. masses -- 4.5152 4.0357 1.8497 Frc consts -- 0.0486 0.0712 0.0436 IR Inten -- 0.0263 0.4418 0.0462 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.02 -0.08 -0.05 0.00 0.06 0.02 -0.03 -0.02 2 6 0.21 0.07 -0.16 0.04 0.00 -0.06 0.00 -0.02 0.01 3 6 -0.21 0.07 0.16 0.04 0.00 -0.06 0.00 -0.02 -0.01 4 6 -0.08 0.02 0.08 -0.05 0.00 0.06 -0.02 -0.03 0.02 5 6 -0.06 -0.07 0.09 0.02 0.00 -0.09 0.01 0.02 0.00 6 1 0.09 -0.09 0.06 0.09 -0.01 -0.10 0.00 0.03 -0.01 7 6 0.06 -0.07 -0.09 0.02 0.00 -0.09 -0.01 0.02 0.00 8 1 -0.09 -0.09 -0.06 0.09 0.01 -0.10 0.00 0.03 0.01 9 1 -0.28 0.08 0.22 0.04 0.00 -0.07 -0.03 -0.01 -0.02 10 1 0.28 0.08 -0.22 0.04 0.00 -0.07 0.03 -0.01 0.02 11 6 0.03 -0.01 0.05 0.21 0.00 -0.11 0.16 0.01 -0.05 12 1 0.10 -0.05 -0.13 0.24 0.02 -0.23 0.31 -0.16 -0.31 13 1 0.20 -0.04 0.23 0.30 -0.01 -0.02 0.42 0.21 0.10 14 6 -0.03 -0.01 -0.05 0.21 0.00 -0.11 -0.16 0.01 0.05 15 1 -0.10 -0.05 0.13 0.24 -0.02 -0.23 -0.31 -0.16 0.31 16 1 -0.20 -0.04 -0.23 0.30 0.01 -0.02 -0.42 0.21 -0.10 17 8 0.08 -0.02 -0.18 -0.12 0.00 0.09 -0.04 0.01 0.05 18 8 -0.08 -0.02 0.18 -0.12 0.00 0.09 0.04 0.01 -0.05 19 1 -0.16 0.05 0.15 -0.15 0.00 0.13 -0.06 -0.02 0.06 20 1 0.16 0.05 -0.15 -0.15 0.00 0.13 0.06 -0.02 -0.06 21 6 0.00 0.02 0.00 -0.19 0.00 0.16 0.00 0.00 0.00 22 1 0.00 -0.06 0.00 -0.17 0.00 0.27 0.00 0.05 0.00 23 1 0.00 0.21 0.00 -0.30 0.00 0.13 0.00 -0.05 0.00 7 8 9 A A A Frequencies -- 244.2575 278.3723 369.6632 Red. masses -- 6.9576 4.5427 3.0234 Frc consts -- 0.2446 0.2074 0.2434 IR Inten -- 0.3912 0.2550 0.6309 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.12 -0.03 0.25 0.00 -0.08 -0.04 0.00 0.12 2 6 0.06 0.10 -0.08 0.05 -0.01 0.10 0.12 0.01 -0.04 3 6 -0.06 0.10 0.08 0.05 0.01 0.10 0.12 -0.01 -0.04 4 6 -0.02 0.12 0.03 0.25 0.00 -0.08 -0.04 0.00 0.12 5 6 0.12 -0.25 0.00 -0.05 0.01 -0.12 0.12 0.00 -0.16 6 1 0.22 -0.31 0.01 -0.08 -0.03 -0.07 0.18 -0.01 -0.17 7 6 -0.12 -0.25 0.00 -0.05 -0.01 -0.12 0.12 0.00 -0.16 8 1 -0.22 -0.31 -0.01 -0.08 0.03 -0.07 0.18 0.01 -0.17 9 1 0.00 0.09 0.06 0.08 0.01 0.12 0.20 -0.03 -0.08 10 1 0.00 0.09 -0.06 0.08 -0.01 0.12 0.20 0.03 -0.08 11 6 -0.04 0.08 0.05 0.00 0.00 0.11 -0.13 0.00 0.04 12 1 -0.05 0.10 0.06 -0.01 0.00 0.14 -0.19 -0.01 0.28 13 1 -0.05 0.00 0.07 -0.02 0.01 0.09 -0.32 0.00 -0.15 14 6 0.04 0.08 -0.05 0.00 0.00 0.11 -0.13 0.00 0.04 15 1 0.05 0.10 -0.06 -0.01 0.00 0.14 -0.19 0.01 0.28 16 1 0.05 0.00 -0.07 -0.02 -0.01 0.09 -0.32 0.00 -0.15 17 8 -0.31 -0.06 0.10 -0.17 0.01 0.01 -0.03 0.01 0.03 18 8 0.31 -0.06 -0.10 -0.17 -0.01 0.01 -0.03 -0.01 0.03 19 1 -0.02 0.14 0.05 0.46 0.00 -0.23 -0.15 -0.02 0.18 20 1 0.02 0.14 -0.05 0.46 0.00 -0.23 -0.15 0.02 0.18 21 6 0.00 0.05 0.00 -0.13 0.00 -0.05 0.00 0.00 -0.01 22 1 0.00 0.35 0.00 -0.14 0.00 -0.13 -0.01 0.00 -0.07 23 1 0.00 -0.08 0.00 -0.04 0.00 -0.04 0.05 0.00 0.00 10 11 12 A A A Frequencies -- 507.8230 539.4780 592.9143 Red. masses -- 4.7175 4.0281 3.8952 Frc consts -- 0.7168 0.6907 0.8068 IR Inten -- 6.5667 0.8389 0.0385 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 -0.04 -0.20 0.21 0.14 0.00 -0.04 0.06 0.16 2 6 -0.11 -0.05 0.02 0.02 0.03 0.14 0.11 0.03 0.01 3 6 0.11 -0.05 -0.02 -0.02 0.03 -0.14 -0.10 0.04 -0.01 4 6 -0.14 -0.04 0.20 -0.21 0.14 0.00 0.04 0.06 -0.16 5 6 0.20 0.00 -0.17 0.00 0.00 0.03 0.19 0.00 -0.18 6 1 0.13 -0.03 -0.12 -0.10 -0.05 0.11 0.24 0.04 -0.23 7 6 -0.20 0.00 0.17 0.00 0.00 -0.03 -0.19 0.00 0.18 8 1 -0.13 -0.03 0.12 0.10 -0.05 -0.11 -0.24 0.04 0.23 9 1 -0.03 -0.03 -0.06 0.01 0.05 0.10 0.05 0.02 0.02 10 1 0.03 -0.03 0.06 -0.01 0.05 -0.10 -0.05 0.02 -0.02 11 6 0.02 0.11 0.05 -0.03 -0.15 -0.16 -0.01 -0.06 -0.04 12 1 -0.02 0.10 0.17 -0.08 -0.09 -0.12 0.05 -0.08 -0.25 13 1 -0.10 0.10 -0.06 -0.09 -0.09 -0.25 0.17 -0.03 0.11 14 6 -0.02 0.11 -0.05 0.03 -0.15 0.16 0.01 -0.06 0.04 15 1 0.02 0.10 -0.17 0.08 -0.09 0.12 -0.05 -0.08 0.25 16 1 0.10 0.10 0.06 0.09 -0.09 0.25 -0.17 -0.03 -0.11 17 8 0.06 -0.03 -0.06 -0.01 -0.01 0.01 0.05 -0.03 -0.06 18 8 -0.06 -0.03 0.06 0.01 -0.01 -0.01 -0.05 -0.03 0.06 19 1 -0.31 0.03 0.37 -0.45 0.05 0.11 0.18 -0.04 -0.33 20 1 0.31 0.03 -0.37 0.45 0.05 -0.11 -0.18 -0.04 0.33 21 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 22 1 0.00 -0.05 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 0.01 0.00 13 14 15 A A A Frequencies -- 595.6406 707.3963 745.7558 Red. masses -- 5.4318 1.2350 5.6443 Frc consts -- 1.1354 0.3641 1.8495 IR Inten -- 0.8944 31.5964 1.8725 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 0.03 -0.17 -0.04 -0.02 0.04 0.03 0.01 -0.04 2 6 -0.02 0.31 0.02 0.01 0.05 -0.01 0.01 0.01 -0.01 3 6 -0.02 -0.31 0.02 0.01 -0.05 -0.01 0.01 -0.01 -0.01 4 6 -0.14 -0.03 -0.17 -0.04 0.02 0.04 0.03 -0.01 -0.04 5 6 0.05 -0.02 -0.07 0.01 0.02 0.03 0.09 -0.02 0.09 6 1 0.20 0.00 -0.14 -0.26 -0.06 0.19 -0.14 0.22 -0.04 7 6 0.05 0.02 -0.07 0.01 -0.02 0.03 0.09 0.02 0.09 8 1 0.20 0.00 -0.14 -0.26 0.06 0.19 -0.14 -0.22 -0.04 9 1 -0.04 -0.30 0.09 0.39 -0.11 -0.24 -0.20 0.02 0.13 10 1 -0.04 0.30 0.09 0.39 0.11 -0.24 -0.20 -0.02 0.13 11 6 0.05 -0.05 0.20 0.00 0.00 -0.02 0.02 -0.01 0.00 12 1 0.09 0.04 -0.04 0.00 0.02 -0.02 -0.03 0.04 0.07 13 1 0.14 0.11 0.20 -0.01 -0.01 -0.02 -0.05 -0.04 -0.05 14 6 0.05 0.05 0.20 0.00 0.00 -0.02 0.02 0.01 0.00 15 1 0.09 -0.04 -0.04 0.00 -0.02 -0.02 -0.03 -0.04 0.07 16 1 0.14 -0.11 0.20 -0.01 0.01 -0.02 -0.05 0.04 -0.05 17 8 0.01 0.00 0.01 -0.01 0.04 0.00 0.00 0.36 0.00 18 8 0.01 0.00 0.01 -0.01 -0.04 0.00 0.00 -0.36 0.00 19 1 -0.03 0.21 -0.08 0.31 -0.03 -0.24 -0.27 0.07 0.22 20 1 -0.03 -0.21 -0.08 0.31 0.03 -0.24 -0.27 -0.07 0.22 21 6 0.01 0.00 0.01 -0.02 0.00 -0.01 -0.13 0.00 -0.13 22 1 0.01 0.00 0.01 -0.02 0.00 -0.01 -0.15 0.00 -0.10 23 1 0.02 0.00 0.01 -0.03 0.00 -0.02 -0.26 0.00 -0.18 16 17 18 A A A Frequencies -- 782.8980 811.9929 834.9240 Red. masses -- 1.2028 1.8122 1.4812 Frc consts -- 0.4343 0.7040 0.6084 IR Inten -- 8.7271 0.0033 19.2688 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.03 0.10 0.04 -0.03 0.06 0.01 0.00 2 6 -0.02 -0.05 0.00 0.02 -0.06 -0.01 0.02 -0.02 -0.01 3 6 -0.02 0.05 0.00 -0.02 -0.06 0.01 -0.02 -0.02 0.01 4 6 -0.03 0.00 0.03 -0.10 0.04 0.02 -0.06 0.01 0.00 5 6 -0.01 -0.02 0.00 -0.08 -0.07 -0.02 0.08 0.06 0.05 6 1 0.36 0.21 -0.32 0.18 0.05 -0.21 -0.36 -0.21 0.42 7 6 -0.01 0.02 0.00 0.08 -0.07 0.02 -0.08 0.06 -0.05 8 1 0.37 -0.21 -0.32 -0.18 0.05 0.21 0.36 -0.21 -0.42 9 1 0.06 0.03 -0.08 0.47 -0.14 -0.25 0.17 -0.05 -0.10 10 1 0.06 -0.03 -0.08 -0.47 -0.14 0.25 -0.17 -0.05 0.10 11 6 -0.03 0.03 0.02 -0.03 0.02 0.03 -0.02 0.01 0.06 12 1 0.07 -0.09 -0.16 0.00 0.04 -0.10 0.03 -0.01 -0.05 13 1 0.15 0.12 0.15 0.06 0.03 0.11 0.07 -0.02 0.15 14 6 -0.03 -0.03 0.02 0.03 0.02 -0.03 0.02 0.01 -0.06 15 1 0.07 0.09 -0.16 0.00 0.04 0.10 -0.03 -0.02 0.05 16 1 0.15 -0.12 0.15 -0.06 0.03 -0.11 -0.07 -0.02 -0.15 17 8 0.01 0.03 0.00 0.04 0.05 0.03 0.00 -0.01 0.01 18 8 0.01 -0.03 0.00 -0.04 0.05 -0.03 0.00 -0.01 -0.01 19 1 0.22 -0.09 -0.21 0.15 0.00 -0.17 0.14 -0.04 -0.18 20 1 0.22 0.09 -0.21 -0.15 0.00 0.17 -0.14 -0.04 0.18 21 6 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 -0.03 0.00 22 1 0.00 0.00 0.01 0.00 -0.03 0.00 0.00 -0.08 0.00 23 1 -0.02 0.00 -0.01 0.00 0.01 0.00 0.00 -0.06 0.00 19 20 21 A A A Frequencies -- 840.1799 855.6480 875.8253 Red. masses -- 2.2467 1.4308 3.2615 Frc consts -- 0.9344 0.6172 1.4740 IR Inten -- 0.0201 0.2014 20.3595 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 -0.05 0.02 -0.01 -0.04 0.04 0.02 -0.03 2 6 -0.03 -0.08 -0.05 0.02 -0.05 -0.05 0.00 -0.04 -0.01 3 6 -0.03 0.08 -0.05 0.02 0.05 -0.05 0.00 -0.04 0.01 4 6 -0.05 0.01 -0.05 0.01 0.01 -0.04 -0.04 0.02 0.03 5 6 0.00 0.00 0.01 0.01 0.01 -0.01 0.00 0.17 0.08 6 1 0.04 0.04 -0.03 -0.18 -0.12 0.16 0.35 0.38 -0.20 7 6 0.00 0.00 0.01 0.01 -0.01 -0.01 0.00 0.17 -0.08 8 1 0.04 -0.04 -0.03 -0.18 0.12 0.16 -0.35 0.38 0.20 9 1 -0.01 0.07 -0.24 0.14 0.03 -0.18 0.21 -0.07 -0.09 10 1 -0.01 -0.07 -0.24 0.14 -0.03 -0.18 -0.21 -0.07 0.09 11 6 0.11 0.14 0.10 -0.05 0.06 0.08 -0.02 0.01 -0.01 12 1 -0.08 0.41 0.35 0.13 -0.18 -0.17 -0.01 0.04 -0.05 13 1 -0.21 -0.15 -0.06 0.22 0.31 0.21 0.00 0.03 0.00 14 6 0.11 -0.14 0.10 -0.05 -0.06 0.08 0.02 0.01 0.01 15 1 -0.08 -0.41 0.35 0.13 0.18 -0.17 0.01 0.04 0.05 16 1 -0.21 0.15 -0.06 0.22 -0.31 0.21 0.00 0.03 0.00 17 8 0.00 -0.01 0.00 0.00 0.00 0.00 -0.13 -0.11 -0.11 18 8 0.00 0.01 0.00 0.00 0.00 0.00 0.13 -0.11 0.11 19 1 -0.03 -0.02 -0.09 -0.26 -0.01 0.14 0.13 0.01 -0.10 20 1 -0.03 0.02 -0.09 -0.26 0.01 0.14 -0.13 0.01 0.10 21 6 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.12 0.00 22 1 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.16 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.09 0.00 22 23 24 A A A Frequencies -- 924.8030 948.6799 961.8719 Red. masses -- 2.2214 3.1664 1.2944 Frc consts -- 1.1194 1.6790 0.7056 IR Inten -- 0.6119 48.4215 1.5857 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.04 0.04 -0.02 -0.01 0.04 0.03 -0.03 -0.04 2 6 -0.02 0.12 0.09 0.00 0.03 0.02 -0.05 -0.01 0.06 3 6 0.02 0.12 -0.09 0.00 0.03 -0.02 -0.05 0.01 0.06 4 6 -0.04 -0.04 -0.04 0.02 -0.01 -0.04 0.03 0.03 -0.04 5 6 -0.03 0.00 -0.01 0.04 -0.01 0.03 0.00 0.03 0.03 6 1 0.01 0.10 -0.11 0.39 -0.20 0.06 0.12 0.20 -0.15 7 6 0.03 0.00 0.01 -0.04 -0.01 -0.03 0.00 -0.03 0.03 8 1 -0.01 0.10 0.11 -0.39 -0.20 -0.06 0.12 -0.20 -0.15 9 1 0.05 0.11 -0.25 0.05 0.02 -0.08 0.50 -0.07 -0.15 10 1 -0.05 0.11 0.26 -0.06 0.02 0.08 0.50 0.07 -0.15 11 6 0.05 -0.04 0.14 0.01 -0.01 0.04 0.00 -0.04 -0.02 12 1 0.09 -0.24 0.28 0.02 -0.06 0.06 -0.03 0.01 0.01 13 1 0.05 -0.20 0.21 0.00 -0.05 0.05 -0.02 -0.15 0.02 14 6 -0.05 -0.04 -0.14 -0.01 -0.01 -0.04 0.00 0.04 -0.02 15 1 -0.09 -0.24 -0.28 -0.02 -0.06 -0.06 -0.03 -0.01 0.01 16 1 -0.05 -0.20 -0.21 0.00 -0.05 -0.05 -0.02 0.15 0.02 17 8 -0.01 -0.04 -0.01 -0.03 0.16 -0.03 -0.01 -0.02 -0.01 18 8 0.01 -0.04 0.01 0.03 0.16 0.03 -0.01 0.02 -0.01 19 1 -0.22 -0.24 -0.07 -0.22 -0.03 0.11 -0.25 0.10 0.20 20 1 0.22 -0.24 0.07 0.22 -0.03 -0.11 -0.24 -0.10 0.19 21 6 0.00 0.06 0.00 0.00 -0.32 0.00 -0.01 0.00 -0.01 22 1 0.00 0.12 0.00 0.00 -0.47 0.00 0.00 0.00 0.00 23 1 0.00 0.05 0.00 0.00 -0.19 0.00 -0.02 0.00 -0.01 25 26 27 A A A Frequencies -- 962.4948 1007.0789 1012.0946 Red. masses -- 1.7863 5.4125 1.7601 Frc consts -- 0.9750 3.2342 1.0622 IR Inten -- 12.9708 19.6793 7.3886 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.04 0.12 0.00 0.01 0.03 0.08 0.06 0.05 2 6 0.01 -0.10 -0.02 0.02 0.03 -0.04 -0.05 -0.09 0.04 3 6 -0.01 -0.10 0.02 0.02 -0.03 -0.04 0.05 -0.09 -0.04 4 6 0.03 0.04 -0.12 0.00 -0.01 0.03 -0.08 0.06 -0.05 5 6 -0.01 0.01 0.01 0.21 0.06 0.18 -0.02 -0.02 0.01 6 1 -0.07 0.04 0.01 0.15 0.24 0.08 0.08 0.01 -0.05 7 6 0.01 0.01 -0.01 0.21 -0.06 0.18 0.02 -0.02 -0.01 8 1 0.07 0.04 -0.01 0.15 -0.24 0.08 -0.08 0.01 0.05 9 1 0.13 -0.11 0.01 -0.23 0.00 0.02 -0.49 0.00 0.34 10 1 -0.13 -0.11 -0.01 -0.23 0.00 0.02 0.49 0.00 -0.33 11 6 -0.02 0.04 0.06 -0.01 0.02 0.01 0.02 0.03 0.08 12 1 0.02 0.06 -0.09 0.02 -0.04 0.00 0.04 0.01 0.05 13 1 0.06 0.08 0.12 0.04 0.12 0.00 0.01 0.05 0.06 14 6 0.02 0.04 -0.06 -0.01 -0.02 0.01 -0.02 0.03 -0.08 15 1 -0.02 0.06 0.09 0.02 0.04 0.00 -0.04 0.01 -0.05 16 1 -0.06 0.07 -0.12 0.04 -0.12 0.00 -0.01 0.05 -0.06 17 8 0.00 -0.02 0.00 -0.05 -0.16 -0.02 -0.01 0.01 0.00 18 8 0.00 -0.02 0.00 -0.05 0.17 -0.02 0.01 0.01 0.00 19 1 -0.51 0.13 0.33 0.09 -0.01 -0.04 0.15 -0.02 -0.27 20 1 0.51 0.13 -0.33 0.09 0.01 -0.04 -0.15 -0.02 0.27 21 6 0.00 0.03 0.00 -0.27 0.00 -0.27 0.00 -0.02 0.00 22 1 0.00 0.06 0.00 -0.27 0.00 -0.26 0.00 -0.02 0.00 23 1 0.00 0.03 0.00 -0.26 0.00 -0.27 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1022.2363 1053.6335 1071.1441 Red. masses -- 2.7683 1.9941 2.0400 Frc consts -- 1.7044 1.3043 1.3790 IR Inten -- 5.1917 5.9461 96.9389 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.11 0.07 0.03 0.02 0.06 0.01 0.03 0.00 2 6 -0.05 0.13 0.02 0.07 -0.04 -0.05 -0.03 0.00 0.04 3 6 -0.05 -0.13 0.02 -0.07 -0.04 0.05 -0.03 0.00 0.04 4 6 0.11 -0.11 0.07 -0.03 0.02 -0.06 0.01 -0.03 0.00 5 6 -0.01 0.02 0.00 0.03 0.01 0.03 -0.04 -0.11 -0.03 6 1 0.01 0.13 -0.09 0.06 0.00 0.03 0.29 -0.50 0.16 7 6 -0.01 -0.02 0.00 -0.03 0.01 -0.03 -0.04 0.11 -0.03 8 1 0.01 -0.13 -0.09 -0.06 0.00 -0.03 0.29 0.50 0.16 9 1 -0.15 -0.17 -0.33 0.13 -0.07 -0.06 0.14 -0.03 -0.08 10 1 -0.15 0.17 -0.33 -0.13 -0.07 0.06 0.14 0.03 -0.08 11 6 -0.03 0.15 -0.06 0.17 0.01 -0.01 -0.01 0.01 -0.02 12 1 -0.05 0.32 -0.23 -0.02 0.13 0.44 -0.03 0.10 -0.06 13 1 -0.03 0.17 -0.06 -0.25 -0.05 -0.38 0.00 -0.12 0.05 14 6 -0.03 -0.15 -0.06 -0.17 0.01 0.01 -0.01 -0.01 -0.02 15 1 -0.05 -0.32 -0.23 0.02 0.13 -0.44 -0.03 -0.10 -0.06 16 1 -0.03 -0.17 -0.06 0.25 -0.05 0.38 0.00 0.12 0.05 17 8 -0.01 0.00 -0.01 0.02 -0.01 0.01 0.08 0.00 0.06 18 8 -0.01 0.00 -0.01 -0.02 -0.01 -0.01 0.08 0.00 0.06 19 1 -0.03 -0.07 0.21 0.00 0.01 -0.08 -0.05 -0.08 0.01 20 1 -0.03 0.07 0.21 0.00 0.01 0.08 -0.05 0.08 0.01 21 6 0.03 0.00 0.03 0.00 0.02 0.00 -0.12 0.00 -0.13 22 1 0.03 0.00 0.03 0.00 -0.02 0.00 -0.12 0.00 -0.11 23 1 0.01 0.00 0.02 0.00 -0.05 0.00 -0.09 0.00 -0.11 31 32 33 A A A Frequencies -- 1095.3075 1111.4542 1158.1974 Red. masses -- 3.1550 1.7231 1.4831 Frc consts -- 2.2301 1.2541 1.1721 IR Inten -- 0.6398 0.6254 6.9887 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 -0.01 -0.04 -0.10 -0.03 0.00 0.00 0.00 2 6 -0.02 0.01 0.02 0.04 0.00 0.06 0.00 0.00 0.00 3 6 0.02 0.01 -0.02 0.04 0.00 0.06 0.00 0.00 0.00 4 6 0.02 -0.01 0.01 -0.04 0.10 -0.03 0.00 0.00 0.00 5 6 0.13 0.00 0.21 -0.01 -0.01 0.00 -0.02 0.01 -0.01 6 1 0.58 0.12 -0.04 0.03 -0.03 0.00 -0.02 0.01 -0.01 7 6 -0.13 0.00 -0.21 -0.01 0.01 0.00 -0.02 -0.01 -0.01 8 1 -0.58 0.12 0.04 0.03 0.03 0.00 -0.02 -0.01 -0.01 9 1 -0.04 0.03 0.01 0.10 0.03 0.31 -0.02 0.00 -0.02 10 1 0.04 0.03 -0.01 0.10 -0.03 0.31 -0.02 0.00 -0.02 11 6 -0.04 0.00 0.01 -0.02 0.11 -0.05 0.00 0.00 0.00 12 1 0.01 -0.05 -0.09 -0.01 0.16 -0.12 0.01 -0.03 0.02 13 1 0.05 0.01 0.08 -0.03 0.24 -0.11 -0.01 0.03 -0.02 14 6 0.04 0.00 -0.01 -0.02 -0.11 -0.05 0.00 0.00 0.00 15 1 -0.01 -0.05 0.09 -0.01 -0.16 -0.12 0.01 0.03 0.02 16 1 -0.05 0.01 -0.08 -0.03 -0.24 -0.11 -0.01 -0.03 -0.02 17 8 0.10 -0.04 0.10 0.01 0.00 0.00 -0.02 -0.01 0.05 18 8 -0.10 -0.04 -0.10 0.01 0.00 0.00 -0.02 0.01 0.05 19 1 -0.01 -0.01 0.02 0.13 0.47 0.10 0.01 0.02 0.01 20 1 0.01 -0.01 -0.02 0.13 -0.47 0.10 0.01 -0.02 0.01 21 6 0.00 0.12 0.00 -0.01 0.00 -0.01 0.12 0.00 -0.14 22 1 0.00 -0.16 0.00 -0.01 0.00 -0.01 0.27 0.00 0.65 23 1 0.00 -0.19 0.00 -0.01 0.00 -0.01 -0.61 0.00 -0.29 34 35 36 A A A Frequencies -- 1184.5435 1184.7840 1206.1949 Red. masses -- 1.1409 1.1724 1.8403 Frc consts -- 0.9432 0.9696 1.5775 IR Inten -- 47.0204 0.0018 208.2171 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.01 -0.02 0.03 -0.02 0.00 0.01 0.00 2 6 -0.02 0.00 -0.01 0.04 -0.04 0.05 -0.01 0.01 0.00 3 6 -0.02 0.00 -0.01 -0.04 -0.04 -0.05 -0.01 -0.01 0.00 4 6 0.01 0.02 0.01 0.02 0.03 0.02 0.00 -0.01 0.00 5 6 -0.03 0.01 -0.01 0.00 0.00 0.00 -0.06 0.05 -0.05 6 1 0.00 0.03 -0.05 0.00 0.00 0.01 -0.31 0.31 -0.18 7 6 -0.03 -0.01 -0.01 0.00 0.00 0.00 -0.06 -0.05 -0.05 8 1 0.00 -0.03 -0.05 0.00 0.00 -0.01 -0.31 -0.31 -0.18 9 1 -0.18 -0.02 -0.37 -0.29 -0.05 -0.46 0.10 0.00 0.18 10 1 -0.18 0.02 -0.37 0.29 -0.05 0.46 0.10 0.00 0.18 11 6 0.01 -0.02 0.00 0.01 -0.01 0.01 0.02 0.00 0.01 12 1 0.06 -0.28 0.19 0.01 -0.06 0.04 0.02 -0.01 0.02 13 1 -0.02 0.03 -0.05 0.01 -0.10 0.05 -0.07 0.27 -0.20 14 6 0.01 0.02 0.00 -0.01 -0.01 -0.01 0.02 0.00 0.01 15 1 0.06 0.28 0.19 -0.01 -0.06 -0.04 0.02 0.01 0.02 16 1 -0.02 -0.03 -0.05 -0.01 -0.10 -0.05 -0.07 -0.27 -0.20 17 8 0.03 0.00 0.02 0.00 0.00 0.00 0.10 -0.02 0.08 18 8 0.03 0.00 0.02 0.00 0.00 0.00 0.10 0.02 0.08 19 1 0.17 0.38 0.15 0.16 0.36 0.15 -0.10 -0.23 -0.09 20 1 0.17 -0.38 0.15 -0.16 0.36 -0.15 -0.10 0.23 -0.09 21 6 -0.04 0.00 -0.01 0.00 0.00 0.00 -0.09 0.00 -0.06 22 1 -0.04 0.00 -0.06 0.00 0.02 0.00 -0.09 0.00 -0.09 23 1 0.05 0.00 0.01 0.00 -0.02 0.00 0.03 0.00 -0.03 37 38 39 A A A Frequencies -- 1208.1338 1236.3044 1298.8964 Red. masses -- 1.0528 1.1806 1.0918 Frc consts -- 0.9054 1.0631 1.0852 IR Inten -- 0.0166 22.3015 3.1959 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.01 2 6 0.00 0.00 0.00 -0.04 0.01 0.02 0.02 0.00 -0.01 3 6 0.00 0.00 0.00 -0.04 -0.01 0.02 -0.02 0.00 0.01 4 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 5 6 0.00 0.00 -0.01 0.01 -0.01 0.03 -0.01 0.01 -0.01 6 1 -0.02 0.03 -0.02 0.21 -0.15 0.07 0.03 -0.05 0.02 7 6 0.00 0.00 0.01 0.01 0.01 0.03 0.01 0.01 0.01 8 1 0.02 0.03 0.02 0.21 0.15 0.07 -0.03 -0.05 -0.02 9 1 -0.01 0.00 -0.01 0.10 -0.02 0.03 -0.01 -0.01 -0.04 10 1 0.01 0.00 0.01 0.10 0.02 0.03 0.01 -0.01 0.04 11 6 0.00 0.00 0.00 0.04 0.00 0.00 -0.05 -0.01 0.02 12 1 0.00 0.01 0.00 0.06 -0.22 0.21 0.07 -0.40 0.14 13 1 0.00 -0.01 0.00 -0.10 0.41 -0.33 -0.04 0.51 -0.21 14 6 0.00 0.00 0.00 0.04 0.00 0.00 0.05 -0.01 -0.02 15 1 0.00 0.01 0.00 0.06 0.22 0.21 -0.07 -0.40 -0.14 16 1 0.00 -0.01 0.00 -0.10 -0.41 -0.33 0.04 0.51 0.21 17 8 -0.02 -0.01 0.02 -0.03 0.01 -0.03 0.00 0.00 0.00 18 8 0.02 -0.01 -0.02 -0.03 -0.01 -0.03 0.00 0.00 0.00 19 1 0.00 0.01 0.00 -0.05 -0.14 -0.05 0.02 0.02 0.00 20 1 0.00 0.01 0.00 -0.05 0.14 -0.05 -0.02 0.02 0.00 21 6 0.00 0.03 0.00 0.02 0.00 0.02 0.00 0.00 0.00 22 1 0.00 -0.71 0.00 0.02 0.00 0.02 0.00 0.00 0.00 23 1 0.00 0.70 0.00 0.02 0.00 0.02 0.00 0.03 0.00 40 41 42 A A A Frequencies -- 1307.2838 1318.7118 1371.3559 Red. masses -- 1.2656 1.9468 1.3132 Frc consts -- 1.2743 1.9947 1.4551 IR Inten -- 0.0002 6.0248 0.8590 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.05 0.05 -0.05 -0.02 0.04 -0.02 2 6 0.00 0.00 0.00 0.05 0.02 0.10 -0.02 0.01 -0.03 3 6 0.00 0.00 0.00 0.05 -0.02 0.10 0.02 0.01 0.03 4 6 0.00 0.00 0.00 -0.05 -0.05 -0.05 0.02 0.04 0.02 5 6 0.06 -0.06 0.05 0.02 -0.03 -0.01 0.00 0.00 0.00 6 1 -0.38 0.46 -0.23 -0.16 0.08 -0.04 0.00 0.00 0.00 7 6 -0.06 -0.06 -0.05 0.02 0.03 -0.01 0.00 0.00 0.00 8 1 0.38 0.46 0.23 -0.16 -0.08 -0.04 0.00 0.00 0.00 9 1 0.00 0.00 0.00 -0.02 -0.02 0.02 -0.17 0.01 -0.28 10 1 0.00 0.00 0.00 -0.02 0.02 0.02 0.17 0.01 0.28 11 6 0.00 0.00 0.01 -0.01 0.12 -0.08 0.02 -0.08 0.06 12 1 0.01 -0.04 0.01 0.09 -0.42 0.34 -0.06 0.36 -0.27 13 1 -0.01 0.05 -0.03 0.07 -0.23 0.17 -0.08 0.24 -0.18 14 6 0.00 0.00 -0.01 -0.01 -0.12 -0.08 -0.02 -0.08 -0.06 15 1 -0.01 -0.04 -0.01 0.09 0.42 0.34 0.06 0.36 0.27 16 1 0.01 0.05 0.03 0.07 0.23 0.17 0.08 0.24 0.18 17 8 -0.01 0.03 -0.03 0.00 -0.01 0.00 0.00 0.00 0.00 18 8 0.01 0.03 0.03 0.00 0.01 0.00 0.00 0.00 0.00 19 1 0.01 0.01 0.00 -0.09 -0.14 -0.09 -0.11 -0.24 -0.09 20 1 -0.01 0.01 0.00 -0.09 0.14 -0.09 0.11 -0.24 0.09 21 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 -0.25 0.00 0.01 0.00 0.03 0.00 0.03 0.00 23 1 0.00 -0.28 0.00 0.01 0.00 0.00 0.00 0.02 0.00 43 44 45 A A A Frequencies -- 1403.4386 1453.8210 1464.5510 Red. masses -- 1.5892 2.5662 1.3329 Frc consts -- 1.8442 3.1957 1.6844 IR Inten -- 2.7746 81.0479 4.2217 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.06 0.00 0.03 -0.06 0.03 0.00 0.00 0.00 2 6 -0.04 -0.04 -0.09 -0.02 0.05 -0.08 0.00 0.00 0.00 3 6 0.04 -0.04 0.09 -0.02 -0.05 -0.08 0.00 0.00 0.00 4 6 0.01 0.06 0.00 0.03 0.06 0.03 0.00 0.00 0.00 5 6 0.00 0.00 0.00 -0.07 0.21 -0.01 0.04 -0.03 0.03 6 1 -0.01 0.00 0.01 0.39 -0.15 0.17 -0.10 0.14 -0.05 7 6 0.00 0.00 0.00 -0.07 -0.21 -0.01 -0.04 -0.03 -0.03 8 1 0.01 0.00 -0.01 0.39 0.15 0.17 0.10 0.14 0.05 9 1 -0.21 -0.05 -0.30 0.04 -0.03 0.27 -0.01 0.00 0.00 10 1 0.21 -0.05 0.30 0.04 0.03 0.27 0.01 0.00 0.00 11 6 -0.03 0.05 -0.09 -0.01 0.07 0.00 0.00 0.01 0.00 12 1 0.01 -0.24 0.16 0.07 -0.20 0.11 0.02 -0.05 0.00 13 1 0.07 -0.16 0.11 0.02 -0.24 0.17 -0.02 -0.02 -0.01 14 6 0.03 0.05 0.09 -0.01 -0.07 0.00 0.00 0.01 0.00 15 1 -0.01 -0.24 -0.16 0.07 0.20 0.11 -0.02 -0.05 0.00 16 1 -0.07 -0.16 -0.11 0.02 0.24 0.17 0.02 -0.02 0.01 17 8 0.00 0.00 0.00 0.02 0.03 0.00 0.04 0.02 0.03 18 8 0.00 0.00 0.00 0.02 -0.03 0.00 -0.04 0.02 -0.03 19 1 -0.20 -0.39 -0.16 -0.05 -0.07 0.00 0.00 -0.01 -0.01 20 1 0.20 -0.39 0.16 -0.05 0.07 0.00 0.00 -0.01 0.01 21 6 0.00 0.01 0.00 -0.02 0.00 -0.02 0.00 -0.12 0.00 22 1 0.00 -0.04 0.00 -0.02 0.00 0.01 0.00 0.64 0.00 23 1 0.00 -0.04 0.00 0.02 0.00 -0.01 0.00 0.70 0.00 46 47 48 A A A Frequencies -- 1482.8112 1521.1474 1540.2829 Red. masses -- 1.9114 1.1015 1.2956 Frc consts -- 2.4761 1.5017 1.8111 IR Inten -- 17.0262 1.3330 6.2107 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.11 -0.03 0.02 -0.01 0.02 -0.02 0.06 -0.02 2 6 0.09 0.00 0.12 -0.01 0.01 -0.01 0.02 -0.02 0.02 3 6 0.09 0.00 0.12 0.01 0.01 0.01 0.02 0.02 0.02 4 6 -0.02 0.11 -0.03 -0.02 -0.01 -0.02 -0.02 -0.06 -0.02 5 6 -0.01 0.07 0.00 0.00 0.00 0.00 -0.01 0.06 -0.01 6 1 0.11 -0.04 0.06 -0.01 0.01 0.00 0.06 -0.03 0.05 7 6 -0.01 -0.07 0.00 0.00 0.00 0.00 -0.01 -0.06 -0.01 8 1 0.11 0.04 0.06 0.01 0.01 0.00 0.06 0.03 0.05 9 1 -0.30 0.00 -0.41 -0.02 0.01 -0.02 0.00 0.02 -0.03 10 1 -0.30 0.00 -0.41 0.02 0.01 0.02 0.00 -0.02 -0.03 11 6 -0.01 -0.03 -0.01 -0.01 -0.04 -0.04 -0.01 -0.04 -0.05 12 1 -0.01 0.09 -0.17 -0.23 0.26 0.37 -0.23 0.26 0.34 13 1 -0.06 0.05 -0.10 0.36 0.25 0.21 0.35 0.26 0.18 14 6 -0.01 0.03 -0.01 0.01 -0.04 0.04 -0.01 0.04 -0.05 15 1 -0.01 -0.09 -0.17 0.23 0.26 -0.37 -0.23 -0.26 0.34 16 1 -0.06 -0.05 -0.10 -0.36 0.25 -0.21 0.35 -0.26 0.18 17 8 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.01 0.00 18 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 19 1 -0.20 -0.23 -0.18 0.02 0.06 0.01 0.03 0.05 0.02 20 1 -0.20 0.23 -0.18 -0.02 0.06 -0.01 0.03 -0.05 0.02 21 6 -0.01 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 22 1 0.00 0.00 0.01 0.00 0.03 0.00 -0.01 0.00 -0.08 23 1 0.01 0.00 0.00 0.00 0.02 0.00 -0.09 0.00 -0.02 49 50 51 A A A Frequencies -- 1559.5854 1583.0467 1601.7122 Red. masses -- 2.9908 1.0960 3.6475 Frc consts -- 4.2860 1.6183 5.5133 IR Inten -- 8.0768 7.1228 1.9659 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.22 -0.05 0.00 0.00 0.00 0.16 -0.12 0.16 2 6 0.05 -0.08 0.06 0.00 0.00 0.00 -0.14 0.08 -0.17 3 6 0.05 0.08 0.06 0.00 0.00 0.00 0.14 0.08 0.17 4 6 -0.07 -0.22 -0.05 0.00 0.00 0.00 -0.16 -0.12 -0.16 5 6 0.00 0.13 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 6 1 0.09 -0.06 0.14 0.00 0.00 -0.01 0.02 0.00 -0.01 7 6 0.00 -0.13 -0.01 -0.01 0.00 0.00 0.01 0.00 0.00 8 1 0.09 0.06 0.14 0.00 0.00 -0.01 -0.02 0.00 0.01 9 1 0.06 0.09 0.02 0.00 0.00 0.00 -0.14 0.10 -0.25 10 1 0.06 -0.09 0.02 0.00 0.00 0.00 0.14 0.10 0.25 11 6 0.01 -0.01 0.03 0.00 0.01 0.00 -0.02 0.00 -0.03 12 1 0.14 -0.07 -0.37 0.03 -0.04 -0.03 0.04 -0.01 -0.23 13 1 -0.28 -0.09 -0.22 -0.04 -0.03 -0.03 -0.11 -0.07 -0.09 14 6 0.01 0.01 0.03 0.00 -0.01 0.00 0.02 0.00 0.03 15 1 0.14 0.07 -0.37 0.03 0.04 -0.03 -0.04 -0.01 0.23 16 1 -0.28 0.08 -0.22 -0.04 0.03 -0.03 0.11 -0.06 0.09 17 8 0.00 0.01 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 18 8 0.00 -0.01 0.00 0.00 0.01 0.01 0.00 0.00 0.00 19 1 0.15 0.21 0.10 0.00 0.00 0.00 0.09 0.45 0.04 20 1 0.15 -0.21 0.10 0.00 0.00 0.00 -0.09 0.45 -0.04 21 6 -0.01 0.00 -0.01 0.06 0.00 0.06 0.00 0.00 0.00 22 1 0.00 0.00 0.04 -0.09 0.00 -0.68 0.00 0.00 0.00 23 1 0.03 0.00 0.00 -0.70 0.00 -0.12 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3017.4176 3020.9055 3036.3404 Red. masses -- 1.0737 1.0553 1.0695 Frc consts -- 5.7595 5.6744 5.8096 IR Inten -- 20.5769 106.6180 72.4744 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 9 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 10 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 11 6 0.03 -0.02 -0.04 0.00 0.00 0.00 -0.02 0.02 0.04 12 1 0.12 0.04 0.02 -0.04 -0.01 -0.01 -0.19 -0.07 -0.04 13 1 -0.46 0.22 0.47 0.02 -0.01 -0.01 0.45 -0.21 -0.45 14 6 -0.03 -0.02 0.04 0.00 0.00 0.00 -0.02 -0.02 0.04 15 1 -0.12 0.04 -0.02 -0.04 0.01 -0.01 -0.19 0.07 -0.04 16 1 0.46 0.22 -0.47 0.02 0.01 -0.01 0.45 0.21 -0.45 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 -0.03 0.00 -0.06 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.52 0.00 -0.11 -0.01 0.00 0.00 23 1 0.00 0.00 0.00 -0.19 0.00 0.82 0.01 0.00 -0.05 55 56 57 A A A Frequencies -- 3061.2219 3069.1121 3087.3799 Red. masses -- 1.1153 1.0900 1.0936 Frc consts -- 6.1577 6.0495 6.1418 IR Inten -- 86.5390 7.6582 35.9170 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 -0.03 0.00 10 1 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 0.03 0.00 11 6 0.00 0.00 0.00 -0.06 -0.02 -0.01 -0.06 -0.02 0.00 12 1 -0.06 -0.02 -0.02 0.62 0.25 0.18 0.60 0.24 0.18 13 1 0.00 0.00 0.00 0.07 -0.04 -0.08 0.12 -0.07 -0.14 14 6 0.00 0.00 0.00 0.06 -0.02 0.01 -0.06 0.02 0.00 15 1 -0.06 0.02 -0.02 -0.62 0.25 -0.18 0.60 -0.24 0.18 16 1 0.00 0.00 0.00 -0.07 -0.04 0.08 0.12 0.07 -0.14 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.08 0.00 -0.06 0.00 0.00 0.00 0.01 0.00 -0.01 22 1 -0.84 0.00 0.15 0.00 0.00 0.00 -0.05 0.00 0.01 23 1 -0.09 0.00 0.50 0.00 0.00 0.00 -0.02 0.00 0.09 58 59 60 A A A Frequencies -- 3153.4891 3159.2505 3171.8837 Red. masses -- 1.0839 1.0873 1.0922 Frc consts -- 6.3509 6.3937 6.4743 IR Inten -- 4.9197 5.7972 49.5596 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.03 -0.01 -0.01 -0.02 -0.02 -0.02 -0.03 2 6 0.01 -0.04 0.00 -0.01 0.05 0.00 0.01 -0.04 0.00 3 6 -0.01 -0.04 0.00 -0.01 -0.05 0.00 -0.01 -0.04 0.00 4 6 -0.02 0.02 -0.03 -0.01 0.01 -0.02 0.02 -0.02 0.03 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.05 0.50 -0.04 0.07 0.63 -0.06 0.05 0.49 -0.04 10 1 -0.05 0.50 0.04 0.07 -0.63 -0.06 -0.05 0.49 0.04 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.02 0.01 0.01 0.03 0.01 0.01 0.01 0.00 0.01 13 1 0.00 0.00 0.00 -0.01 0.00 0.01 -0.01 0.00 0.01 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.02 0.01 -0.01 0.03 -0.01 0.01 -0.01 0.00 -0.01 16 1 0.00 0.00 0.00 -0.01 0.00 0.01 0.01 0.00 -0.01 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.25 -0.25 0.35 0.15 -0.15 0.21 -0.25 0.25 -0.36 20 1 -0.25 -0.25 -0.35 0.15 0.15 0.21 0.25 0.25 0.36 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3185.8077 3290.9071 3307.6457 Red. masses -- 1.0972 1.0899 1.1012 Frc consts -- 6.5611 6.9545 7.0986 IR Inten -- 30.7684 0.0857 1.5879 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 -0.02 -0.04 -0.05 -0.02 -0.04 -0.05 6 1 0.00 0.00 0.00 0.18 0.43 0.53 0.18 0.43 0.53 7 6 0.00 0.00 0.00 0.02 -0.04 0.05 -0.02 0.04 -0.05 8 1 0.00 0.00 0.00 -0.18 0.43 -0.53 0.18 -0.43 0.53 9 1 -0.03 -0.30 0.02 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.03 0.30 0.02 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.32 -0.32 0.45 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.32 0.32 0.45 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 8 and mass 15.99491 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 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 944.861891782.017991902.34603 X 0.99987 0.00000 0.01599 Y 0.00000 1.00000 0.00003 Z -0.01599 -0.00003 0.99987 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09167 0.04860 0.04553 Rotational constants (GHZ): 1.91006 1.01275 0.94869 1 imaginary frequencies ignored. Zero-point vibrational energy 509190.1 (Joules/Mol) 121.69934 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 141.76 177.49 194.44 249.00 287.90 (Kelvin) 351.43 400.52 531.86 730.64 776.19 853.07 856.99 1017.78 1072.97 1126.41 1168.28 1201.27 1208.83 1231.09 1260.12 1330.58 1364.94 1383.92 1384.81 1448.96 1456.18 1470.77 1515.94 1541.14 1575.90 1599.13 1666.39 1704.29 1704.64 1735.44 1738.23 1778.76 1868.82 1880.89 1897.33 1973.07 2019.23 2091.72 2107.16 2133.43 2188.59 2216.12 2243.89 2277.65 2304.50 4341.39 4346.40 4368.61 4404.41 4415.76 4442.05 4537.16 4545.45 4563.63 4583.66 4734.88 4758.96 Zero-point correction= 0.193940 (Hartree/Particle) Thermal correction to Energy= 0.203260 Thermal correction to Enthalpy= 0.204204 Thermal correction to Gibbs Free Energy= 0.159506 Sum of electronic and zero-point Energies= -500.294729 Sum of electronic and thermal Energies= -500.285409 Sum of electronic and thermal Enthalpies= -500.284465 Sum of electronic and thermal Free Energies= -500.329163 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.548 36.599 94.076 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.550 Vibrational 125.770 30.638 23.558 Vibration 1 0.604 1.950 3.483 Vibration 2 0.610 1.930 3.047 Vibration 3 0.613 1.918 2.872 Vibration 4 0.627 1.876 2.402 Vibration 5 0.638 1.840 2.132 Vibration 6 0.660 1.772 1.772 Vibration 7 0.679 1.714 1.544 Vibration 8 0.742 1.535 1.081 Vibration 9 0.863 1.233 0.639 Vibration 10 0.895 1.163 0.566 Vibration 11 0.950 1.047 0.462 Vibration 12 0.953 1.041 0.457 Q Log10(Q) Ln(Q) Total Bot 0.429084D-73 -73.367458 -168.934815 Total V=0 0.689721D+16 15.838673 36.469893 Vib (Bot) 0.908513D-87 -87.041669 -200.420849 Vib (Bot) 1 0.208350D+01 0.318794 0.734051 Vib (Bot) 2 0.165531D+01 0.218879 0.503988 Vib (Bot) 3 0.150653D+01 0.177979 0.409811 Vib (Bot) 4 0.116328D+01 0.065686 0.151247 Vib (Bot) 5 0.996424D+00 -0.001556 -0.003582 Vib (Bot) 6 0.801194D+00 -0.096262 -0.221652 Vib (Bot) 7 0.691256D+00 -0.160361 -0.369245 Vib (Bot) 8 0.492613D+00 -0.307494 -0.708031 Vib (Bot) 9 0.321389D+00 -0.492969 -1.135104 Vib (Bot) 10 0.293827D+00 -0.531908 -1.224764 Vib (Bot) 11 0.253674D+00 -0.595724 -1.371705 Vib (Bot) 12 0.251811D+00 -0.598925 -1.379076 Vib (V=0) 0.146037D+03 2.164463 4.983860 Vib (V=0) 1 0.264266D+01 0.422041 0.971786 Vib (V=0) 2 0.222918D+01 0.348144 0.801632 Vib (V=0) 3 0.208734D+01 0.319593 0.735889 Vib (V=0) 4 0.176619D+01 0.247037 0.568823 Vib (V=0) 5 0.161484D+01 0.208129 0.479234 Vib (V=0) 6 0.144441D+01 0.159691 0.367701 Vib (V=0) 7 0.135313D+01 0.131340 0.302422 Vib (V=0) 8 0.120190D+01 0.079869 0.183906 Vib (V=0) 9 0.109438D+01 0.039169 0.090190 Vib (V=0) 10 0.107994D+01 0.033401 0.076909 Vib (V=0) 11 0.106067D+01 0.025580 0.058900 Vib (V=0) 12 0.105983D+01 0.025236 0.058108 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.640666D+06 5.806631 13.370263 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004144 0.000000468 -0.000001880 2 6 0.000004861 -0.000000554 0.000001093 3 6 -0.000003160 -0.000003921 -0.000001526 4 6 0.000003997 0.000001922 0.000005138 5 6 -0.000008880 -0.000002756 0.000000838 6 1 -0.000000578 -0.000000735 -0.000000748 7 6 0.000002590 0.000001227 -0.000002410 8 1 -0.000001462 -0.000000739 0.000000956 9 1 0.000001450 -0.000000332 -0.000001577 10 1 -0.000001486 -0.000000173 -0.000001238 11 6 0.000000426 0.000001182 -0.000001467 12 1 0.000000102 0.000000792 0.000002683 13 1 -0.000001432 0.000000493 -0.000000333 14 6 -0.000000444 0.000000021 0.000003968 15 1 -0.000000924 -0.000000936 -0.000002369 16 1 0.000001491 -0.000000269 0.000001323 17 8 0.000000801 0.000004272 0.000001826 18 8 0.000001918 -0.000002853 -0.000002504 19 1 0.000000740 -0.000000054 -0.000000662 20 1 0.000000514 0.000000313 -0.000000229 21 6 0.000003544 0.000001481 0.000000639 22 1 -0.000000322 0.000000596 -0.000000185 23 1 0.000000399 0.000000556 -0.000001334 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008880 RMS 0.000002205 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000004800 RMS 0.000000909 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03189 0.00087 0.00111 0.00176 0.00430 Eigenvalues --- 0.00508 0.01274 0.01368 0.01441 0.01594 Eigenvalues --- 0.01688 0.01857 0.02067 0.02137 0.02234 Eigenvalues --- 0.02574 0.02661 0.03099 0.03272 0.03677 Eigenvalues --- 0.03991 0.04145 0.04595 0.04650 0.04939 Eigenvalues --- 0.05186 0.05246 0.05743 0.05913 0.06425 Eigenvalues --- 0.06813 0.07163 0.08898 0.09283 0.11253 Eigenvalues --- 0.11861 0.12445 0.12617 0.15481 0.16307 Eigenvalues --- 0.18369 0.18745 0.23372 0.24269 0.26917 Eigenvalues --- 0.27588 0.29672 0.30155 0.30786 0.32287 Eigenvalues --- 0.32448 0.32888 0.34623 0.35303 0.35333 Eigenvalues --- 0.35475 0.35567 0.36577 0.38194 0.38371 Eigenvalues --- 0.41332 0.41741 0.43946 Eigenvectors required to have negative eigenvalues: R4 R8 D58 D60 D63 1 0.56541 0.56534 -0.16959 0.16958 0.14496 D67 D56 D54 R13 D3 1 -0.14494 -0.11839 0.11836 -0.11436 -0.11054 Angle between quadratic step and forces= 74.92 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00009370 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 2.62030 0.00000 0.00000 0.00000 0.00000 2.62029 R2 2.66027 0.00000 0.00000 0.00000 0.00000 2.66027 R3 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R4 4.37568 0.00000 0.00000 0.00021 0.00021 4.37589 R5 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R6 2.86317 0.00000 0.00000 0.00000 0.00000 2.86316 R7 2.62031 0.00000 0.00000 -0.00001 -0.00001 2.62029 R8 4.37608 0.00000 0.00000 -0.00018 -0.00018 4.37590 R9 2.05805 0.00000 0.00000 0.00000 0.00000 2.05804 R10 2.86316 0.00000 0.00000 0.00000 0.00000 2.86316 R11 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R12 2.03574 0.00000 0.00000 0.00000 0.00000 2.03574 R13 2.62525 0.00000 0.00000 0.00000 0.00000 2.62525 R14 2.63220 0.00000 0.00000 0.00001 0.00001 2.63220 R15 2.03575 0.00000 0.00000 0.00000 0.00000 2.03574 R16 2.63219 0.00000 0.00000 0.00001 0.00001 2.63220 R17 2.07028 0.00000 0.00000 0.00000 0.00000 2.07028 R18 2.07659 0.00000 0.00000 0.00000 0.00000 2.07660 R19 2.94453 0.00000 0.00000 0.00001 0.00001 2.94454 R20 4.44075 0.00000 0.00000 0.00041 0.00041 4.44116 R21 2.07029 0.00000 0.00000 0.00000 0.00000 2.07028 R22 2.07660 0.00000 0.00000 0.00000 0.00000 2.07660 R23 4.44125 0.00000 0.00000 -0.00009 -0.00009 4.44116 R24 2.69179 0.00000 0.00000 0.00000 0.00000 2.69179 R25 2.69178 0.00000 0.00000 0.00002 0.00002 2.69179 R26 2.07491 0.00000 0.00000 0.00000 0.00000 2.07491 R27 2.07618 0.00000 0.00000 0.00000 0.00000 2.07618 A1 2.06740 0.00000 0.00000 0.00001 0.00001 2.06741 A2 2.09939 0.00000 0.00000 -0.00001 -0.00001 2.09938 A3 2.09054 0.00000 0.00000 -0.00001 -0.00001 2.09053 A4 1.72739 0.00000 0.00000 -0.00005 -0.00005 1.72734 A5 2.08083 0.00000 0.00000 -0.00002 -0.00002 2.08081 A6 2.09873 0.00000 0.00000 0.00004 0.00004 2.09878 A7 1.73920 0.00000 0.00000 0.00003 0.00003 1.73924 A8 1.63586 0.00000 0.00000 -0.00007 -0.00007 1.63579 A9 2.01642 0.00000 0.00000 0.00002 0.00002 2.01644 A10 1.72733 0.00000 0.00000 0.00000 0.00000 1.72733 A11 2.08081 0.00000 0.00000 0.00000 0.00000 2.08081 A12 2.09881 0.00000 0.00000 -0.00003 -0.00003 2.09878 A13 1.73932 0.00000 0.00000 -0.00008 -0.00008 1.73924 A14 1.63566 0.00000 0.00000 0.00012 0.00012 1.63578 A15 2.01643 0.00000 0.00000 0.00001 0.00001 2.01644 A16 2.06742 0.00000 0.00000 -0.00001 -0.00001 2.06741 A17 2.09054 0.00000 0.00000 -0.00001 -0.00001 2.09053 A18 2.09938 0.00000 0.00000 0.00000 0.00000 2.09938 A19 1.54419 0.00000 0.00000 -0.00005 -0.00005 1.54414 A20 1.86432 0.00000 0.00000 -0.00002 -0.00002 1.86430 A21 1.86551 0.00000 0.00000 0.00006 0.00006 1.86557 A22 2.21851 0.00000 0.00000 0.00002 0.00002 2.21853 A23 1.99452 0.00000 0.00000 0.00000 0.00000 1.99452 A24 1.90229 0.00000 0.00000 -0.00001 -0.00001 1.90228 A25 1.86428 0.00000 0.00000 0.00002 0.00002 1.86429 A26 1.54415 0.00000 0.00000 -0.00002 -0.00002 1.54413 A27 1.86556 0.00000 0.00000 0.00001 0.00001 1.86557 A28 2.21855 0.00000 0.00000 -0.00001 -0.00001 2.21853 A29 1.90227 0.00000 0.00000 0.00001 0.00001 1.90228 A30 1.99453 0.00000 0.00000 0.00000 0.00000 1.99452 A31 1.91096 0.00000 0.00000 0.00004 0.00004 1.91100 A32 1.87951 0.00000 0.00000 -0.00004 -0.00004 1.87947 A33 1.96751 0.00000 0.00000 0.00001 0.00001 1.96752 A34 1.84427 0.00000 0.00000 0.00000 0.00000 1.84427 A35 1.94893 0.00000 0.00000 0.00000 0.00000 1.94893 A36 1.90729 0.00000 0.00000 -0.00001 -0.00001 1.90728 A37 2.15582 0.00000 0.00000 -0.00014 -0.00014 2.15568 A38 1.96753 0.00000 0.00000 -0.00001 -0.00001 1.96752 A39 1.91103 0.00000 0.00000 -0.00004 -0.00004 1.91100 A40 1.87943 0.00000 0.00000 0.00004 0.00004 1.87947 A41 1.94891 0.00000 0.00000 0.00002 0.00002 1.94893 A42 1.90728 0.00000 0.00000 0.00000 0.00000 1.90728 A43 1.84428 0.00000 0.00000 -0.00001 -0.00001 1.84427 A44 2.15557 0.00000 0.00000 0.00011 0.00011 2.15568 A45 1.86545 0.00000 0.00000 -0.00001 -0.00001 1.86544 A46 1.86544 0.00000 0.00000 0.00000 0.00000 1.86544 A47 1.87432 0.00000 0.00000 0.00000 0.00000 1.87432 A48 1.91615 0.00000 0.00000 0.00000 0.00000 1.91615 A49 1.91789 0.00000 0.00000 0.00000 0.00000 1.91789 A50 1.91615 0.00000 0.00000 0.00000 0.00000 1.91615 A51 1.91789 0.00000 0.00000 0.00000 0.00000 1.91789 A52 1.92092 0.00000 0.00000 0.00000 0.00000 1.92092 A53 1.05556 0.00000 0.00000 -0.00003 -0.00003 1.05553 A54 1.82386 0.00000 0.00000 0.00012 0.00012 1.82398 A55 1.82402 0.00000 0.00000 -0.00004 -0.00004 1.82398 D1 -1.13888 0.00000 0.00000 0.00005 0.00005 -1.13883 D2 -2.99635 0.00000 0.00000 0.00005 0.00005 -2.99630 D3 0.60098 0.00000 0.00000 -0.00005 -0.00005 0.60093 D4 1.75991 0.00000 0.00000 0.00001 0.00001 1.75993 D5 -0.09755 0.00000 0.00000 0.00002 0.00002 -0.09754 D6 -2.78341 0.00000 0.00000 -0.00009 -0.00009 -2.78350 D7 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D8 2.90009 0.00000 0.00000 -0.00007 -0.00007 2.90002 D9 -2.90004 0.00000 0.00000 0.00002 0.00002 -2.90002 D10 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D11 -1.25619 0.00000 0.00000 -0.00002 -0.00002 -1.25621 D12 0.98654 0.00000 0.00000 -0.00002 -0.00002 0.98652 D13 3.02082 0.00000 0.00000 -0.00001 -0.00001 3.02080 D14 0.87107 0.00000 0.00000 -0.00004 -0.00004 0.87103 D15 3.11380 0.00000 0.00000 -0.00005 -0.00005 3.11376 D16 -1.13511 0.00000 0.00000 -0.00004 -0.00004 -1.13514 D17 2.90775 0.00000 0.00000 -0.00004 -0.00004 2.90771 D18 -1.13270 0.00000 0.00000 -0.00004 -0.00004 -1.13274 D19 0.90158 0.00000 0.00000 -0.00003 -0.00003 0.90154 D20 -0.56943 0.00000 0.00000 0.00021 0.00021 -0.56921 D21 -2.75027 0.00000 0.00000 0.00023 0.00023 -2.75004 D22 1.53573 0.00000 0.00000 0.00024 0.00024 1.53597 D23 1.22207 0.00000 0.00000 0.00012 0.00012 1.22219 D24 -0.95878 0.00000 0.00000 0.00014 0.00014 -0.95864 D25 -2.95596 0.00000 0.00000 0.00014 0.00014 -2.95582 D26 3.01188 0.00000 0.00000 0.00012 0.00012 3.01200 D27 0.83103 0.00000 0.00000 0.00014 0.00014 0.83118 D28 -1.16615 0.00000 0.00000 0.00015 0.00015 -1.16600 D29 1.13874 0.00000 0.00000 0.00009 0.00009 1.13883 D30 -1.76007 0.00000 0.00000 0.00014 0.00014 -1.75993 D31 2.99630 0.00000 0.00000 -0.00001 -0.00001 2.99629 D32 0.09749 0.00000 0.00000 0.00005 0.00005 0.09753 D33 -0.60087 0.00000 0.00000 -0.00005 -0.00005 -0.60092 D34 2.78350 0.00000 0.00000 0.00000 0.00000 2.78350 D35 -0.98647 0.00000 0.00000 -0.00005 -0.00005 -0.98652 D36 1.25628 0.00000 0.00000 -0.00006 -0.00006 1.25622 D37 -3.02073 0.00000 0.00000 -0.00007 -0.00007 -3.02080 D38 -3.11373 0.00000 0.00000 -0.00003 -0.00003 -3.11376 D39 -0.87098 0.00000 0.00000 -0.00005 -0.00005 -0.87102 D40 1.13520 0.00000 0.00000 -0.00005 -0.00005 1.13514 D41 1.13279 0.00000 0.00000 -0.00005 -0.00005 1.13274 D42 -2.90764 0.00000 0.00000 -0.00007 -0.00007 -2.90771 D43 -0.90146 0.00000 0.00000 -0.00008 -0.00008 -0.90154 D44 2.74979 0.00000 0.00000 0.00024 0.00024 2.75003 D45 -1.53622 0.00000 0.00000 0.00024 0.00024 -1.53598 D46 0.56899 0.00000 0.00000 0.00021 0.00021 0.56920 D47 0.95847 0.00000 0.00000 0.00017 0.00017 0.95864 D48 2.95564 0.00000 0.00000 0.00017 0.00017 2.95581 D49 -1.22233 0.00000 0.00000 0.00014 0.00014 -1.22219 D50 -0.83138 0.00000 0.00000 0.00020 0.00020 -0.83118 D51 1.16580 0.00000 0.00000 0.00020 0.00020 1.16600 D52 -3.01217 0.00000 0.00000 0.00017 0.00017 -3.01200 D53 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D54 -1.76581 0.00000 0.00000 0.00003 0.00003 -1.76578 D55 2.00971 0.00000 0.00000 0.00004 0.00004 2.00976 D56 1.76585 0.00000 0.00000 -0.00006 -0.00006 1.76579 D57 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 D58 -2.50761 0.00000 0.00000 -0.00004 -0.00004 -2.50764 D59 -2.00972 0.00000 0.00000 -0.00003 -0.00003 -2.00976 D60 2.50767 0.00000 0.00000 -0.00002 -0.00002 2.50765 D61 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D62 -1.91003 0.00000 0.00000 0.00003 0.00003 -1.91001 D63 2.69573 0.00000 0.00000 0.00006 0.00006 2.69579 D64 0.09890 0.00000 0.00000 0.00003 0.00003 0.09893 D65 1.90999 0.00000 0.00000 0.00001 0.00001 1.91001 D66 -0.09891 0.00000 0.00000 -0.00002 -0.00002 -0.09892 D67 -2.69579 0.00000 0.00000 0.00000 0.00000 -2.69580 D68 -1.77152 0.00000 0.00000 0.00027 0.00027 -1.77124 D69 2.49193 0.00000 0.00000 0.00030 0.00030 2.49223 D70 0.42000 0.00000 0.00000 0.00031 0.00031 0.42031 D71 0.00028 0.00000 0.00000 -0.00027 -0.00027 0.00000 D72 2.16032 0.00000 0.00000 -0.00032 -0.00032 2.16000 D73 -2.08886 0.00000 0.00000 -0.00032 -0.00032 -2.08918 D74 -2.15966 0.00000 0.00000 -0.00032 -0.00032 -2.15999 D75 0.00038 0.00000 0.00000 -0.00037 -0.00037 0.00000 D76 2.03439 0.00000 0.00000 -0.00037 -0.00037 2.03402 D77 2.08951 0.00000 0.00000 -0.00032 -0.00032 2.08919 D78 -2.03364 0.00000 0.00000 -0.00037 -0.00037 -2.03401 D79 0.00037 0.00000 0.00000 -0.00037 -0.00037 0.00000 D80 -0.45425 0.00000 0.00000 -0.00017 -0.00017 -0.45443 D81 1.26806 0.00000 0.00000 -0.00029 -0.00029 1.26777 D82 1.77110 0.00000 0.00000 0.00013 0.00013 1.77124 D83 -0.42049 0.00000 0.00000 0.00017 0.00017 -0.42032 D84 -2.49239 0.00000 0.00000 0.00016 0.00016 -2.49224 D85 0.45446 0.00000 0.00000 -0.00003 -0.00003 0.45443 D86 -1.26758 0.00000 0.00000 -0.00018 -0.00018 -1.26777 D87 0.15835 0.00000 0.00000 0.00004 0.00004 0.15839 D88 2.24088 0.00000 0.00000 0.00004 0.00004 2.24092 D89 -1.92724 0.00000 0.00000 0.00004 0.00004 -1.92720 D90 -0.15835 0.00000 0.00000 -0.00004 -0.00004 -0.15839 D91 -2.24087 0.00000 0.00000 -0.00005 -0.00005 -2.24092 D92 1.92725 0.00000 0.00000 -0.00005 -0.00005 1.92720 D93 0.48231 0.00000 0.00000 0.00001 0.00001 0.48232 D94 1.57647 0.00000 0.00000 -0.00001 -0.00001 1.57646 D95 -1.57647 0.00000 0.00000 0.00001 0.00001 -1.57646 D96 -0.48231 0.00000 0.00000 -0.00001 -0.00001 -0.48232 D97 2.59451 0.00000 0.00000 0.00002 0.00002 2.59452 D98 -2.59451 0.00000 0.00000 -0.00001 -0.00001 -2.59452 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000519 0.001800 YES RMS Displacement 0.000094 0.001200 YES Predicted change in Energy=-2.559286D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3866 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4078 -DE/DX = 0.0 ! ! R3 R(1,20) 1.0883 -DE/DX = 0.0 ! ! R4 R(2,5) 2.3155 -DE/DX = 0.0 ! ! R5 R(2,10) 1.0891 -DE/DX = 0.0 ! ! R6 R(2,14) 1.5151 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3866 -DE/DX = 0.0 ! ! R8 R(3,7) 2.3157 -DE/DX = 0.0 ! ! R9 R(3,9) 1.0891 -DE/DX = 0.0 ! ! R10 R(3,11) 1.5151 -DE/DX = 0.0 ! ! R11 R(4,19) 1.0883 -DE/DX = 0.0 ! ! R12 R(5,6) 1.0773 -DE/DX = 0.0 ! ! R13 R(5,7) 1.3892 -DE/DX = 0.0 ! ! R14 R(5,18) 1.3929 -DE/DX = 0.0 ! ! R15 R(7,8) 1.0773 -DE/DX = 0.0 ! ! R16 R(7,17) 1.3929 -DE/DX = 0.0 ! ! R17 R(11,12) 1.0955 -DE/DX = 0.0 ! ! R18 R(11,13) 1.0989 -DE/DX = 0.0 ! ! R19 R(11,14) 1.5582 -DE/DX = 0.0 ! ! R20 R(12,23) 2.3499 -DE/DX = 0.0 ! ! R21 R(14,15) 1.0955 -DE/DX = 0.0 ! ! R22 R(14,16) 1.0989 -DE/DX = 0.0 ! ! R23 R(15,23) 2.3502 -DE/DX = 0.0 ! ! R24 R(17,21) 1.4244 -DE/DX = 0.0 ! ! R25 R(18,21) 1.4244 -DE/DX = 0.0 ! ! R26 R(21,22) 1.098 -DE/DX = 0.0 ! ! R27 R(21,23) 1.0987 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.4535 -DE/DX = 0.0 ! ! A2 A(2,1,20) 120.2863 -DE/DX = 0.0 ! ! A3 A(4,1,20) 119.7791 -DE/DX = 0.0 ! ! A4 A(1,2,5) 98.9721 -DE/DX = 0.0 ! ! A5 A(1,2,10) 119.2228 -DE/DX = 0.0 ! ! A6 A(1,2,14) 120.2486 -DE/DX = 0.0 ! ! A7 A(5,2,10) 99.6491 -DE/DX = 0.0 ! ! A8 A(5,2,14) 93.7276 -DE/DX = 0.0 ! ! A9 A(10,2,14) 115.5325 -DE/DX = 0.0 ! ! A10 A(4,3,7) 98.9687 -DE/DX = 0.0 ! ! A11 A(4,3,9) 119.2216 -DE/DX = 0.0 ! ! A12 A(4,3,11) 120.2529 -DE/DX = 0.0 ! ! A13 A(7,3,9) 99.6558 -DE/DX = 0.0 ! ! A14 A(7,3,11) 93.7164 -DE/DX = 0.0 ! ! A15 A(9,3,11) 115.5329 -DE/DX = 0.0 ! ! A16 A(1,4,3) 118.4544 -DE/DX = 0.0 ! ! A17 A(1,4,19) 119.7792 -DE/DX = 0.0 ! ! A18 A(3,4,19) 120.2855 -DE/DX = 0.0 ! ! A19 A(2,5,6) 88.4756 -DE/DX = 0.0 ! ! A20 A(2,5,7) 106.8175 -DE/DX = 0.0 ! ! A21 A(2,5,18) 106.8861 -DE/DX = 0.0 ! ! A22 A(6,5,7) 127.1113 -DE/DX = 0.0 ! ! A23 A(6,5,18) 114.2774 -DE/DX = 0.0 ! ! A24 A(7,5,18) 108.9929 -DE/DX = 0.0 ! ! A25 A(3,7,5) 106.8151 -DE/DX = 0.0 ! ! A26 A(3,7,8) 88.4733 -DE/DX = 0.0 ! ! A27 A(3,7,17) 106.889 -DE/DX = 0.0 ! ! A28 A(5,7,8) 127.1134 -DE/DX = 0.0 ! ! A29 A(5,7,17) 108.9919 -DE/DX = 0.0 ! ! A30 A(8,7,17) 114.2779 -DE/DX = 0.0 ! ! A31 A(3,11,12) 109.4899 -DE/DX = 0.0 ! ! A32 A(3,11,13) 107.6879 -DE/DX = 0.0 ! ! A33 A(3,11,14) 112.7299 -DE/DX = 0.0 ! ! A34 A(12,11,13) 105.6688 -DE/DX = 0.0 ! ! A35 A(12,11,14) 111.6655 -DE/DX = 0.0 ! ! A36 A(13,11,14) 109.2795 -DE/DX = 0.0 ! ! A37 A(11,12,23) 123.5196 -DE/DX = 0.0 ! ! A38 A(2,14,11) 112.7312 -DE/DX = 0.0 ! ! A39 A(2,14,15) 109.4941 -DE/DX = 0.0 ! ! A40 A(2,14,16) 107.6832 -DE/DX = 0.0 ! ! A41 A(11,14,15) 111.6644 -DE/DX = 0.0 ! ! A42 A(11,14,16) 109.2788 -DE/DX = 0.0 ! ! A43 A(15,14,16) 105.6695 -DE/DX = 0.0 ! ! A44 A(14,15,23) 123.5049 -DE/DX = 0.0 ! ! A45 A(7,17,21) 106.8825 -DE/DX = 0.0 ! ! A46 A(5,18,21) 106.8821 -DE/DX = 0.0 ! ! A47 A(17,21,18) 107.3905 -DE/DX = 0.0 ! ! A48 A(17,21,22) 109.7872 -DE/DX = 0.0 ! ! A49 A(17,21,23) 109.887 -DE/DX = 0.0 ! ! A50 A(18,21,22) 109.7874 -DE/DX = 0.0 ! ! A51 A(18,21,23) 109.8868 -DE/DX = 0.0 ! ! A52 A(22,21,23) 110.0604 -DE/DX = 0.0 ! ! A53 A(12,23,15) 60.4794 -DE/DX = 0.0 ! ! A54 A(12,23,21) 104.4996 -DE/DX = 0.0 ! ! A55 A(15,23,21) 104.5089 -DE/DX = 0.0 ! ! D1 D(4,1,2,5) -65.2532 -DE/DX = 0.0 ! ! D2 D(4,1,2,10) -171.6781 -DE/DX = 0.0 ! ! D3 D(4,1,2,14) 34.4336 -DE/DX = 0.0 ! ! D4 D(20,1,2,5) 100.8355 -DE/DX = 0.0 ! ! D5 D(20,1,2,10) -5.5894 -DE/DX = 0.0 ! ! D6 D(20,1,2,14) -159.4777 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0011 -DE/DX = 0.0 ! ! D8 D(2,1,4,19) 166.1632 -DE/DX = 0.0 ! ! D9 D(20,1,4,3) -166.16 -DE/DX = 0.0 ! ! D10 D(20,1,4,19) 0.0021 -DE/DX = 0.0 ! ! D11 D(1,2,5,6) -71.9746 -DE/DX = 0.0 ! ! D12 D(1,2,5,7) 56.5245 -DE/DX = 0.0 ! ! D13 D(1,2,5,18) 173.08 -DE/DX = 0.0 ! ! D14 D(10,2,5,6) 49.9087 -DE/DX = 0.0 ! ! D15 D(10,2,5,7) 178.4079 -DE/DX = 0.0 ! ! D16 D(10,2,5,18) -65.0367 -DE/DX = 0.0 ! ! D17 D(14,2,5,6) 166.6019 -DE/DX = 0.0 ! ! D18 D(14,2,5,7) -64.899 -DE/DX = 0.0 ! ! D19 D(14,2,5,18) 51.6564 -DE/DX = 0.0 ! ! D20 D(1,2,14,11) -32.6257 -DE/DX = 0.0 ! ! D21 D(1,2,14,15) -157.5789 -DE/DX = 0.0 ! ! D22 D(1,2,14,16) 87.9909 -DE/DX = 0.0 ! ! D23 D(5,2,14,11) 70.0193 -DE/DX = 0.0 ! ! D24 D(5,2,14,15) -54.9339 -DE/DX = 0.0 ! ! D25 D(5,2,14,16) -169.3641 -DE/DX = 0.0 ! ! D26 D(10,2,14,11) 172.5679 -DE/DX = 0.0 ! ! D27 D(10,2,14,15) 47.6147 -DE/DX = 0.0 ! ! D28 D(10,2,14,16) -66.8154 -DE/DX = 0.0 ! ! D29 D(7,3,4,1) 65.2452 -DE/DX = 0.0 ! ! D30 D(7,3,4,19) -100.8446 -DE/DX = 0.0 ! ! D31 D(9,3,4,1) 171.6755 -DE/DX = 0.0 ! ! D32 D(9,3,4,19) 5.5857 -DE/DX = 0.0 ! ! D33 D(11,3,4,1) -34.4274 -DE/DX = 0.0 ! ! D34 D(11,3,4,19) 159.4828 -DE/DX = 0.0 ! ! D35 D(4,3,7,5) -56.5206 -DE/DX = 0.0 ! ! D36 D(4,3,7,8) 71.9795 -DE/DX = 0.0 ! ! D37 D(4,3,7,17) -173.075 -DE/DX = 0.0 ! ! D38 D(9,3,7,5) -178.4035 -DE/DX = 0.0 ! ! D39 D(9,3,7,8) -49.9034 -DE/DX = 0.0 ! ! D40 D(9,3,7,17) 65.0421 -DE/DX = 0.0 ! ! D41 D(11,3,7,5) 64.9043 -DE/DX = 0.0 ! ! D42 D(11,3,7,8) -166.5956 -DE/DX = 0.0 ! ! D43 D(11,3,7,17) -51.6501 -DE/DX = 0.0 ! ! D44 D(4,3,11,12) 157.5513 -DE/DX = 0.0 ! ! D45 D(4,3,11,13) -88.019 -DE/DX = 0.0 ! ! D46 D(4,3,11,14) 32.6008 -DE/DX = 0.0 ! ! D47 D(7,3,11,12) 54.9163 -DE/DX = 0.0 ! ! D48 D(7,3,11,13) 169.346 -DE/DX = 0.0 ! ! D49 D(7,3,11,14) -70.0342 -DE/DX = 0.0 ! ! D50 D(9,3,11,12) -47.6343 -DE/DX = 0.0 ! ! D51 D(9,3,11,13) 66.7953 -DE/DX = 0.0 ! ! D52 D(9,3,11,14) -172.5848 -DE/DX = 0.0 ! ! D53 D(2,5,7,3) -0.0012 -DE/DX = 0.0 ! ! D54 D(2,5,7,8) -101.1737 -DE/DX = 0.0 ! ! D55 D(2,5,7,17) 115.148 -DE/DX = 0.0 ! ! D56 D(6,5,7,3) 101.1755 -DE/DX = 0.0 ! ! D57 D(6,5,7,8) 0.0029 -DE/DX = 0.0 ! ! D58 D(6,5,7,17) -143.6753 -DE/DX = 0.0 ! ! D59 D(18,5,7,3) -115.1487 -DE/DX = 0.0 ! ! D60 D(18,5,7,8) 143.6787 -DE/DX = 0.0 ! ! D61 D(18,5,7,17) 0.0004 -DE/DX = 0.0 ! ! D62 D(2,5,18,21) -109.4369 -DE/DX = 0.0 ! ! D63 D(6,5,18,21) 154.4541 -DE/DX = 0.0 ! ! D64 D(7,5,18,21) 5.6663 -DE/DX = 0.0 ! ! D65 D(3,7,17,21) 109.4345 -DE/DX = 0.0 ! ! D66 D(5,7,17,21) -5.667 -DE/DX = 0.0 ! ! D67 D(8,7,17,21) -154.4577 -DE/DX = 0.0 ! ! D68 D(3,11,12,23) -101.5005 -DE/DX = 0.0 ! ! D69 D(13,11,12,23) 142.777 -DE/DX = 0.0 ! ! D70 D(14,11,12,23) 24.0644 -DE/DX = 0.0 ! ! D71 D(3,11,14,2) 0.0159 -DE/DX = 0.0 ! ! D72 D(3,11,14,15) 123.777 -DE/DX = 0.0 ! ! D73 D(3,11,14,16) -119.6829 -DE/DX = 0.0 ! ! D74 D(12,11,14,2) -123.7395 -DE/DX = 0.0 ! ! D75 D(12,11,14,15) 0.0216 -DE/DX = 0.0 ! ! D76 D(12,11,14,16) 116.5617 -DE/DX = 0.0 ! ! D77 D(13,11,14,2) 119.7201 -DE/DX = 0.0 ! ! D78 D(13,11,14,15) -116.5188 -DE/DX = 0.0 ! ! D79 D(13,11,14,16) 0.0214 -DE/DX = 0.0 ! ! D80 D(11,12,23,15) -26.0269 -DE/DX = 0.0 ! ! D81 D(11,12,23,21) 72.6546 -DE/DX = 0.0 ! ! D82 D(2,14,15,23) 101.4768 -DE/DX = 0.0 ! ! D83 D(11,14,15,23) -24.092 -DE/DX = 0.0 ! ! D84 D(16,14,15,23) -142.8037 -DE/DX = 0.0 ! ! D85 D(14,15,23,12) 26.0385 -DE/DX = 0.0 ! ! D86 D(14,15,23,21) -72.6272 -DE/DX = 0.0 ! ! D87 D(7,17,21,18) 9.073 -DE/DX = 0.0 ! ! D88 D(7,17,21,22) 128.3929 -DE/DX = 0.0 ! ! D89 D(7,17,21,23) -110.4227 -DE/DX = 0.0 ! ! D90 D(5,18,21,17) -9.0727 -DE/DX = 0.0 ! ! D91 D(5,18,21,22) -128.3924 -DE/DX = 0.0 ! ! D92 D(5,18,21,23) 110.4231 -DE/DX = 0.0 ! ! D93 D(17,21,23,12) 27.6341 -DE/DX = 0.0 ! ! D94 D(17,21,23,15) 90.3251 -DE/DX = 0.0 ! ! D95 D(18,21,23,12) -90.3253 -DE/DX = 0.0 ! ! D96 D(18,21,23,15) -27.6343 -DE/DX = 0.0 ! ! D97 D(22,21,23,12) 148.6543 -DE/DX = 0.0 ! ! D98 D(22,21,23,15) -148.6547 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-140|Freq|RB3LYP|6-31G(d)|C9H12O2|JED15|15-D ec-2017|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31 G(d) Freq||Title Card Required||0,1|C,-1.6382108557,-0.1793536874,0.04 54614084|C,-0.6959246113,-0.8403697269,0.818646647|C,-0.6957462567,1.8 886861105,0.8197487009|C,-1.6381244907,1.2284008202,0.0460411983|C,1.2 19961957,-0.1703003129,-0.295792179|H,0.9399478634,-0.8199415036,-1.10 82382432|C,1.2201659063,1.2189206246,-0.2952707079|H,0.9403085918,1.86 92859088,-1.1071928908|H,-0.5934171843,2.9688870782,0.7261027519|H,-0. 5937251666,-1.9205099077,0.7241712514|C,-0.2488645167,1.3026940932,2.1 435680695|H,0.7342116129,1.7068619062,2.4089554583|H,-0.9380075869,1.6 653788319,2.9188695026|C,-0.2491778005,-0.2554836137,2.1430039651|H,0. 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THE UNIVERSE THE DIFFICULT THINGS ARE DONE AS IF THEY WERE EASY. -- LAO-TSU Job cpu time: 0 days 0 hours 9 minutes 49.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 15 15:03:59 2017.