Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 12072. 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 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\EXERCUSE 2\exoTS3.chk Default route: MaxDisk=10GB -------------------------------------------------------------------- # opt=(calcfc,ts) freq pm6 geom=connectivity integral=grid=ultrafine -------------------------------------------------------------------- 1/5=1,10=4,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.48571 0.74286 0. C 0.04955 0.15056 1.31457 C 1.37847 0.09362 -0.81272 C 0.04894 -1.38964 1.31512 C 1.37844 -1.33527 -0.81178 C 0.48532 -1.98342 0.00139 C -1.28691 0.0687 -1.11505 C -1.28737 -1.31069 -1.1144 O -2.34481 -1.78515 -0.3072 O -2.34397 0.54469 -0.30823 C -3.02457 -0.61974 0.23386 H 1.95006 -1.86202 -1.56936 H 1.94999 0.61938 -1.57109 H 0.31324 -3.0563 -0.09009 H 0.31312 1.81552 -0.09285 H -0.959 0.81508 -1.81081 H -0.95943 -2.05856 -1.80853 H -2.90749 -0.6194 1.32492 H -4.0578 -0.61946 -0.13819 H 0.74481 -1.76044 2.09761 H -0.95073 -1.77895 1.59506 H 0.7461 0.52145 2.09625 H -0.94966 0.54116 1.59474 Add virtual bond connecting atoms C7 and C1 Dist= 4.16D+00. Add virtual bond connecting atoms C8 and C6 Dist= 4.16D+00. Add virtual bond connecting atoms O9 and H21 Dist= 4.46D+00. Add virtual bond connecting atoms H16 and C1 Dist= 4.38D+00. Add virtual bond connecting atoms H17 and C6 Dist= 4.38D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5064 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3708 calculate D2E/DX2 analytically ! ! R3 R(1,7) 2.2 calculate D2E/DX2 analytically ! ! R4 R(1,15) 1.0904 calculate D2E/DX2 analytically ! ! R5 R(1,16) 2.3176 calculate D2E/DX2 analytically ! ! R6 R(2,4) 1.5402 calculate D2E/DX2 analytically ! ! R7 R(2,22) 1.1108 calculate D2E/DX2 analytically ! ! R8 R(2,23) 1.1088 calculate D2E/DX2 analytically ! ! R9 R(3,5) 1.4289 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.0854 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.5063 calculate D2E/DX2 analytically ! ! R12 R(4,20) 1.1109 calculate D2E/DX2 analytically ! ! R13 R(4,21) 1.1087 calculate D2E/DX2 analytically ! ! R14 R(5,6) 1.3708 calculate D2E/DX2 analytically ! ! R15 R(5,12) 1.0854 calculate D2E/DX2 analytically ! ! R16 R(6,8) 2.2 calculate D2E/DX2 analytically ! ! R17 R(6,14) 1.0904 calculate D2E/DX2 analytically ! ! R18 R(6,17) 2.3171 calculate D2E/DX2 analytically ! ! R19 R(7,8) 1.3794 calculate D2E/DX2 analytically ! ! R20 R(7,10) 1.4124 calculate D2E/DX2 analytically ! ! R21 R(7,16) 1.0718 calculate D2E/DX2 analytically ! ! R22 R(8,9) 1.4124 calculate D2E/DX2 analytically ! ! R23 R(8,17) 1.0718 calculate D2E/DX2 analytically ! ! R24 R(9,11) 1.4536 calculate D2E/DX2 analytically ! ! R25 R(9,21) 2.3584 calculate D2E/DX2 analytically ! ! R26 R(10,11) 1.4536 calculate D2E/DX2 analytically ! ! R27 R(11,18) 1.0973 calculate D2E/DX2 analytically ! ! R28 R(11,19) 1.0982 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 121.3152 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 95.0783 calculate D2E/DX2 analytically ! ! A3 A(2,1,15) 114.5361 calculate D2E/DX2 analytically ! ! A4 A(2,1,16) 120.9035 calculate D2E/DX2 analytically ! ! A5 A(3,1,7) 94.5381 calculate D2E/DX2 analytically ! ! A6 A(3,1,15) 121.2329 calculate D2E/DX2 analytically ! ! A7 A(3,1,16) 87.5643 calculate D2E/DX2 analytically ! ! A8 A(7,1,15) 97.5131 calculate D2E/DX2 analytically ! ! A9 A(15,1,16) 78.7058 calculate D2E/DX2 analytically ! ! A10 A(1,2,4) 113.1803 calculate D2E/DX2 analytically ! ! A11 A(1,2,22) 107.5338 calculate D2E/DX2 analytically ! ! A12 A(1,2,23) 110.0552 calculate D2E/DX2 analytically ! ! A13 A(4,2,22) 109.5058 calculate D2E/DX2 analytically ! ! A14 A(4,2,23) 110.5982 calculate D2E/DX2 analytically ! ! A15 A(22,2,23) 105.6444 calculate D2E/DX2 analytically ! ! A16 A(1,3,5) 118.2436 calculate D2E/DX2 analytically ! ! A17 A(1,3,13) 121.8527 calculate D2E/DX2 analytically ! ! A18 A(5,3,13) 119.0026 calculate D2E/DX2 analytically ! ! A19 A(2,4,6) 113.1894 calculate D2E/DX2 analytically ! ! A20 A(2,4,20) 109.4995 calculate D2E/DX2 analytically ! ! A21 A(2,4,21) 110.5841 calculate D2E/DX2 analytically ! ! A22 A(6,4,20) 107.5349 calculate D2E/DX2 analytically ! ! A23 A(6,4,21) 110.06 calculate D2E/DX2 analytically ! ! A24 A(20,4,21) 105.6497 calculate D2E/DX2 analytically ! ! A25 A(3,5,6) 118.2451 calculate D2E/DX2 analytically ! ! A26 A(3,5,12) 119.0008 calculate D2E/DX2 analytically ! ! A27 A(6,5,12) 121.8506 calculate D2E/DX2 analytically ! ! A28 A(4,6,5) 121.3157 calculate D2E/DX2 analytically ! ! A29 A(4,6,8) 95.0692 calculate D2E/DX2 analytically ! ! A30 A(4,6,14) 114.5385 calculate D2E/DX2 analytically ! ! A31 A(4,6,17) 120.8914 calculate D2E/DX2 analytically ! ! A32 A(5,6,8) 94.5622 calculate D2E/DX2 analytically ! ! A33 A(5,6,14) 121.2169 calculate D2E/DX2 analytically ! ! A34 A(5,6,17) 87.6048 calculate D2E/DX2 analytically ! ! A35 A(8,6,14) 97.5364 calculate D2E/DX2 analytically ! ! A36 A(14,6,17) 78.7065 calculate D2E/DX2 analytically ! ! A37 A(1,7,8) 107.8461 calculate D2E/DX2 analytically ! ! A38 A(1,7,10) 102.1357 calculate D2E/DX2 analytically ! ! A39 A(8,7,10) 109.6624 calculate D2E/DX2 analytically ! ! A40 A(8,7,16) 134.1714 calculate D2E/DX2 analytically ! ! A41 A(10,7,16) 111.4153 calculate D2E/DX2 analytically ! ! A42 A(6,8,7) 107.8038 calculate D2E/DX2 analytically ! ! A43 A(6,8,9) 102.1628 calculate D2E/DX2 analytically ! ! A44 A(7,8,9) 109.6606 calculate D2E/DX2 analytically ! ! A45 A(7,8,17) 134.2174 calculate D2E/DX2 analytically ! ! A46 A(9,8,17) 111.3967 calculate D2E/DX2 analytically ! ! A47 A(8,9,11) 107.0684 calculate D2E/DX2 analytically ! ! A48 A(8,9,21) 91.0047 calculate D2E/DX2 analytically ! ! A49 A(11,9,21) 88.5154 calculate D2E/DX2 analytically ! ! A50 A(7,10,11) 107.0669 calculate D2E/DX2 analytically ! ! A51 A(9,11,10) 106.5276 calculate D2E/DX2 analytically ! ! A52 A(9,11,18) 108.6899 calculate D2E/DX2 analytically ! ! A53 A(9,11,19) 108.3054 calculate D2E/DX2 analytically ! ! A54 A(10,11,18) 108.6987 calculate D2E/DX2 analytically ! ! A55 A(10,11,19) 108.299 calculate D2E/DX2 analytically ! ! A56 A(18,11,19) 115.9279 calculate D2E/DX2 analytically ! ! A57 A(4,21,9) 109.2835 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,4) -30.3475 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,22) 90.7308 calculate D2E/DX2 analytically ! ! D3 D(3,1,2,23) -154.6616 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,4) 68.1081 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,22) -170.8136 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,23) -56.206 calculate D2E/DX2 analytically ! ! D7 D(15,1,2,4) 168.7614 calculate D2E/DX2 analytically ! ! D8 D(15,1,2,22) -70.1603 calculate D2E/DX2 analytically ! ! D9 D(15,1,2,23) 44.4473 calculate D2E/DX2 analytically ! ! D10 D(16,1,2,4) 77.4817 calculate D2E/DX2 analytically ! ! D11 D(16,1,2,22) -161.44 calculate D2E/DX2 analytically ! ! D12 D(16,1,2,23) -46.8324 calculate D2E/DX2 analytically ! ! D13 D(2,1,3,5) 31.7863 calculate D2E/DX2 analytically ! ! D14 D(2,1,3,13) -159.1921 calculate D2E/DX2 analytically ! ! D15 D(7,1,3,5) -66.9696 calculate D2E/DX2 analytically ! ! D16 D(7,1,3,13) 102.052 calculate D2E/DX2 analytically ! ! D17 D(15,1,3,5) -168.5959 calculate D2E/DX2 analytically ! ! D18 D(15,1,3,13) 0.4257 calculate D2E/DX2 analytically ! ! D19 D(16,1,3,5) -93.3721 calculate D2E/DX2 analytically ! ! D20 D(16,1,3,13) 75.6496 calculate D2E/DX2 analytically ! ! D21 D(2,1,7,8) -63.6503 calculate D2E/DX2 analytically ! ! D22 D(2,1,7,10) 51.8678 calculate D2E/DX2 analytically ! ! D23 D(3,1,7,8) 58.3882 calculate D2E/DX2 analytically ! ! D24 D(3,1,7,10) 173.9063 calculate D2E/DX2 analytically ! ! D25 D(15,1,7,8) -179.2597 calculate D2E/DX2 analytically ! ! D26 D(15,1,7,10) -63.7416 calculate D2E/DX2 analytically ! ! D27 D(1,2,4,6) 0.0322 calculate D2E/DX2 analytically ! ! D28 D(1,2,4,20) 119.9929 calculate D2E/DX2 analytically ! ! D29 D(1,2,4,21) -123.9878 calculate D2E/DX2 analytically ! ! D30 D(22,2,4,6) -119.9254 calculate D2E/DX2 analytically ! ! D31 D(22,2,4,20) 0.0353 calculate D2E/DX2 analytically ! ! D32 D(22,2,4,21) 116.0546 calculate D2E/DX2 analytically ! ! D33 D(23,2,4,6) 124.0499 calculate D2E/DX2 analytically ! ! D34 D(23,2,4,20) -115.9894 calculate D2E/DX2 analytically ! ! D35 D(23,2,4,21) 0.0299 calculate D2E/DX2 analytically ! ! D36 D(1,3,5,6) 0.0246 calculate D2E/DX2 analytically ! ! D37 D(1,3,5,12) 169.3518 calculate D2E/DX2 analytically ! ! D38 D(13,3,5,6) -169.3171 calculate D2E/DX2 analytically ! ! D39 D(13,3,5,12) 0.0101 calculate D2E/DX2 analytically ! ! D40 D(2,4,6,5) 30.3065 calculate D2E/DX2 analytically ! ! D41 D(2,4,6,8) -68.1719 calculate D2E/DX2 analytically ! ! D42 D(2,4,6,14) -168.8472 calculate D2E/DX2 analytically ! ! D43 D(2,4,6,17) -77.5709 calculate D2E/DX2 analytically ! ! D44 D(20,4,6,5) -90.7705 calculate D2E/DX2 analytically ! ! D45 D(20,4,6,8) 170.7511 calculate D2E/DX2 analytically ! ! D46 D(20,4,6,14) 70.0758 calculate D2E/DX2 analytically ! ! D47 D(20,4,6,17) 161.3521 calculate D2E/DX2 analytically ! ! D48 D(21,4,6,5) 154.6125 calculate D2E/DX2 analytically ! ! D49 D(21,4,6,8) 56.1341 calculate D2E/DX2 analytically ! ! D50 D(21,4,6,14) -44.5412 calculate D2E/DX2 analytically ! ! D51 D(21,4,6,17) 46.7351 calculate D2E/DX2 analytically ! ! D52 D(2,4,21,9) 82.6179 calculate D2E/DX2 analytically ! ! D53 D(6,4,21,9) -43.1802 calculate D2E/DX2 analytically ! ! D54 D(20,4,21,9) -158.9902 calculate D2E/DX2 analytically ! ! D55 D(3,5,6,4) -31.8046 calculate D2E/DX2 analytically ! ! D56 D(3,5,6,8) 66.9556 calculate D2E/DX2 analytically ! ! D57 D(3,5,6,14) 168.6216 calculate D2E/DX2 analytically ! ! D58 D(3,5,6,17) 93.3679 calculate D2E/DX2 analytically ! ! D59 D(12,5,6,4) 159.1885 calculate D2E/DX2 analytically ! ! D60 D(12,5,6,8) -102.0512 calculate D2E/DX2 analytically ! ! D61 D(12,5,6,14) -0.3852 calculate D2E/DX2 analytically ! ! D62 D(12,5,6,17) -75.639 calculate D2E/DX2 analytically ! ! D63 D(4,6,8,7) 63.6659 calculate D2E/DX2 analytically ! ! D64 D(4,6,8,9) -51.8461 calculate D2E/DX2 analytically ! ! D65 D(5,6,8,7) -58.3754 calculate D2E/DX2 analytically ! ! D66 D(5,6,8,9) -173.8874 calculate D2E/DX2 analytically ! ! D67 D(14,6,8,7) 179.2798 calculate D2E/DX2 analytically ! ! D68 D(14,6,8,9) 63.7678 calculate D2E/DX2 analytically ! ! D69 D(1,7,8,6) -0.0055 calculate D2E/DX2 analytically ! ! D70 D(1,7,8,9) 110.4649 calculate D2E/DX2 analytically ! ! D71 D(1,7,8,17) -96.8883 calculate D2E/DX2 analytically ! ! D72 D(10,7,8,6) -110.4663 calculate D2E/DX2 analytically ! ! D73 D(10,7,8,9) 0.0041 calculate D2E/DX2 analytically ! ! D74 D(10,7,8,17) 152.6509 calculate D2E/DX2 analytically ! ! D75 D(16,7,8,6) 96.9481 calculate D2E/DX2 analytically ! ! D76 D(16,7,8,9) -152.5815 calculate D2E/DX2 analytically ! ! D77 D(16,7,8,17) 0.0654 calculate D2E/DX2 analytically ! ! D78 D(1,7,10,11) -113.4562 calculate D2E/DX2 analytically ! ! D79 D(8,7,10,11) 0.7305 calculate D2E/DX2 analytically ! ! D80 D(16,7,10,11) 159.9533 calculate D2E/DX2 analytically ! ! D81 D(6,8,9,11) 113.4143 calculate D2E/DX2 analytically ! ! D82 D(6,8,9,21) 24.659 calculate D2E/DX2 analytically ! ! D83 D(7,8,9,11) -0.7369 calculate D2E/DX2 analytically ! ! D84 D(7,8,9,21) -89.4922 calculate D2E/DX2 analytically ! ! D85 D(17,8,9,11) -160.0242 calculate D2E/DX2 analytically ! ! D86 D(17,8,9,21) 111.2204 calculate D2E/DX2 analytically ! ! D87 D(8,9,11,10) 1.1563 calculate D2E/DX2 analytically ! ! D88 D(8,9,11,18) -115.8062 calculate D2E/DX2 analytically ! ! D89 D(8,9,11,19) 117.4602 calculate D2E/DX2 analytically ! ! D90 D(21,9,11,10) 91.7516 calculate D2E/DX2 analytically ! ! D91 D(21,9,11,18) -25.2108 calculate D2E/DX2 analytically ! ! D92 D(21,9,11,19) -151.9445 calculate D2E/DX2 analytically ! ! D93 D(8,9,21,4) 2.1477 calculate D2E/DX2 analytically ! ! D94 D(11,9,21,4) -104.9021 calculate D2E/DX2 analytically ! ! D95 D(7,10,11,9) -1.1539 calculate D2E/DX2 analytically ! ! D96 D(7,10,11,18) 115.8027 calculate D2E/DX2 analytically ! ! D97 D(7,10,11,19) -117.4621 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.485714 0.742857 0.000000 2 6 0 0.049546 0.150562 1.314565 3 6 0 1.378473 0.093615 -0.812722 4 6 0 0.048937 -1.389639 1.315123 5 6 0 1.378437 -1.335275 -0.811782 6 6 0 0.485323 -1.983424 0.001387 7 6 0 -1.286908 0.068704 -1.115051 8 6 0 -1.287370 -1.310694 -1.114395 9 8 0 -2.344806 -1.785152 -0.307197 10 8 0 -2.343971 0.544685 -0.308228 11 6 0 -3.024566 -0.619743 0.233859 12 1 0 1.950063 -1.862025 -1.569361 13 1 0 1.949988 0.619375 -1.571090 14 1 0 0.313240 -3.056305 -0.090091 15 1 0 0.313121 1.815517 -0.092846 16 1 0 -0.959001 0.815076 -1.810811 17 1 0 -0.959428 -2.058559 -1.808525 18 1 0 -2.907488 -0.619400 1.324919 19 1 0 -4.057805 -0.619463 -0.138193 20 1 0 0.744810 -1.760436 2.097610 21 1 0 -0.950728 -1.778947 1.595058 22 1 0 0.746101 0.521454 2.096251 23 1 0 -0.949663 0.541155 1.594739 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506366 0.000000 3 C 1.370785 2.508912 0.000000 4 C 2.543199 1.540201 2.914693 0.000000 5 C 2.403035 2.914621 1.428890 2.508835 0.000000 6 C 2.726281 2.543272 2.403036 1.506292 1.370764 7 C 2.200002 2.774138 2.682588 3.133208 3.027737 8 C 2.933049 3.134080 3.028169 2.773897 2.683040 9 O 3.807498 3.479946 4.200967 2.918623 3.784116 10 O 2.853313 2.918512 3.783460 3.478920 4.200493 11 C 3.772722 3.348352 4.581590 3.347879 4.581679 12 H 3.375296 3.997437 2.173418 3.486786 1.085425 13 H 2.151202 3.486900 1.085438 3.997544 2.173448 14 H 3.804142 3.510924 3.402780 2.195964 2.148820 15 H 1.090417 2.195986 2.148986 3.510726 3.402831 16 H 2.317640 3.350630 2.642058 3.955777 3.329517 17 H 3.634161 3.956253 3.330054 3.349840 2.642395 18 H 3.889084 3.055650 4.842248 3.055129 4.842223 19 H 4.745374 4.424226 5.524182 4.423870 5.524386 20 H 3.276213 2.179097 3.508428 1.110863 3.007791 21 H 3.311657 2.191399 3.837847 1.108717 3.378570 22 H 2.123932 1.110758 3.007501 2.179100 3.507698 23 H 2.155037 1.108819 3.378813 2.191655 3.838279 6 7 8 9 10 6 C 0.000000 7 C 2.932314 0.000000 8 C 2.199994 1.379398 0.000000 9 O 2.853799 2.282227 1.412392 0.000000 10 O 3.806849 1.412411 2.282267 2.329837 0.000000 11 C 3.772664 2.304989 2.305006 1.453614 1.453603 12 H 2.151151 3.796326 3.315408 4.477149 5.081480 13 H 3.375276 3.314922 3.796607 5.081774 4.476436 14 H 1.090438 3.657417 2.580370 2.954348 4.480567 15 H 3.804009 2.579991 3.657640 4.480551 2.953226 16 H 3.633419 1.071763 2.260911 3.307944 2.061312 17 H 2.317052 2.261282 1.071758 2.061070 3.308282 18 H 3.888890 3.008857 3.008807 2.083121 2.083222 19 H 4.745512 3.017565 3.017628 2.078884 2.078793 20 H 2.123960 4.218391 3.827401 3.915282 4.543370 21 H 2.154957 3.297199 2.770149 2.358403 3.311025 22 H 3.275801 3.827606 4.219007 4.544304 3.915432 23 H 3.312319 2.771264 3.298909 3.312928 2.359108 11 12 13 14 15 11 C 0.000000 12 H 5.435237 0.000000 13 H 5.435020 2.481401 0.000000 14 H 4.145205 2.508732 4.287531 0.000000 15 H 4.144561 4.287656 2.509043 4.871823 0.000000 16 H 3.241287 3.960785 2.925403 4.423468 2.360208 17 H 3.241345 2.925912 3.961364 2.359703 4.423958 18 H 1.097324 5.789367 5.789344 4.279468 4.279159 19 H 1.098183 6.299737 6.299325 5.004653 5.003616 20 H 4.356942 3.861299 4.536002 2.579063 4.215672 21 H 2.738142 4.293604 4.918394 2.463531 4.167314 22 H 4.357610 4.535108 3.861130 4.215189 2.579577 23 H 2.739507 4.918863 4.293782 4.168368 2.463040 16 17 18 19 20 16 H 0.000000 17 H 2.873636 0.000000 18 H 3.960698 3.960377 0.000000 19 H 3.802386 3.802755 1.861163 0.000000 20 H 4.981163 4.272142 3.903626 5.419017 0.000000 21 H 4.281234 3.415060 2.290510 3.741990 1.768545 22 H 4.273022 4.981222 3.904512 5.419589 2.281891 23 H 3.416561 4.282618 2.291892 3.743078 2.901972 21 22 23 21 H 0.000000 22 H 2.902114 0.000000 23 H 2.320102 1.768479 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 -1.130976 -1.363156 0.112559 2 6 0 -0.694808 -0.770861 1.427124 3 6 0 -2.023735 -0.713914 -0.700163 4 6 0 -0.694199 0.769340 1.427682 5 6 0 -2.023699 0.714976 -0.699223 6 6 0 -1.130585 1.363125 0.113946 7 6 0 0.641646 -0.689003 -1.002492 8 6 0 0.642108 0.690395 -1.001836 9 8 0 1.699544 1.164853 -0.194638 10 8 0 1.698709 -1.164984 -0.195669 11 6 0 2.379304 -0.000556 0.346418 12 1 0 -2.595325 1.241726 -1.456802 13 1 0 -2.595250 -1.239674 -1.458531 14 1 0 -0.958502 2.436006 0.022468 15 1 0 -0.958383 -2.435816 0.019713 16 1 0 0.313739 -1.435375 -1.698252 17 1 0 0.314166 1.438260 -1.695966 18 1 0 2.262226 -0.000899 1.437478 19 1 0 3.412543 -0.000836 -0.025634 20 1 0 -1.390072 1.140137 2.210169 21 1 0 0.305466 1.158648 1.707617 22 1 0 -1.391363 -1.141753 2.208810 23 1 0 0.304401 -1.161454 1.707298 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9003913 1.0919267 1.0151567 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.1444709889 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.784738908226E-02 A.U. after 17 cycles NFock= 16 Conv=0.86D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.12D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.01D-03 Max=3.35D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.43D-04 Max=7.46D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.50D-04 Max=2.11D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.21D-05 Max=4.90D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=7.69D-06 Max=8.47D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.55D-06 Max=1.73D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 66 RMS=3.53D-07 Max=3.67D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 41 RMS=8.13D-08 Max=1.02D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 6 RMS=1.33D-08 Max=1.07D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.94D-09 Max=1.43D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17264 -1.08438 -1.06302 -0.97340 -0.94830 Alpha occ. eigenvalues -- -0.94730 -0.87423 -0.80671 -0.78752 -0.76309 Alpha occ. eigenvalues -- -0.65840 -0.64665 -0.62574 -0.59778 -0.57426 Alpha occ. eigenvalues -- -0.57105 -0.55773 -0.52674 -0.50682 -0.50194 Alpha occ. eigenvalues -- -0.48985 -0.48873 -0.47545 -0.46295 -0.43241 Alpha occ. eigenvalues -- -0.42548 -0.42230 -0.39436 -0.31122 -0.30374 Alpha virt. eigenvalues -- 0.01588 0.01745 0.05809 0.07792 0.08451 Alpha virt. eigenvalues -- 0.10755 0.15039 0.15312 0.15871 0.16918 Alpha virt. eigenvalues -- 0.17711 0.17764 0.18339 0.18446 0.19845 Alpha virt. eigenvalues -- 0.20437 0.20839 0.20866 0.21618 0.21747 Alpha virt. eigenvalues -- 0.22331 0.23068 0.23404 0.23761 0.23979 Alpha virt. eigenvalues -- 0.24099 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.085626 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.257391 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.203894 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.257341 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.203790 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.085847 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 3.999715 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 3.999683 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.421572 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 6.421571 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 3.792760 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858178 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.858159 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.869424 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.869420 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.815794 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.815752 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.875489 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.872180 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.861731 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.856474 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.861735 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.856472 Mulliken charges: 1 1 C -0.085626 2 C -0.257391 3 C -0.203894 4 C -0.257341 5 C -0.203790 6 C -0.085847 7 C 0.000285 8 C 0.000317 9 O -0.421572 10 O -0.421571 11 C 0.207240 12 H 0.141822 13 H 0.141841 14 H 0.130576 15 H 0.130580 16 H 0.184206 17 H 0.184248 18 H 0.124511 19 H 0.127820 20 H 0.138269 21 H 0.143526 22 H 0.138265 23 H 0.143528 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.044955 2 C 0.024402 3 C -0.062053 4 C 0.024454 5 C -0.061968 6 C 0.044728 7 C 0.184490 8 C 0.184565 9 O -0.421572 10 O -0.421571 11 C 0.459570 APT charges: 1 1 C -0.085626 2 C -0.257391 3 C -0.203894 4 C -0.257341 5 C -0.203790 6 C -0.085847 7 C 0.000285 8 C 0.000317 9 O -0.421572 10 O -0.421571 11 C 0.207240 12 H 0.141822 13 H 0.141841 14 H 0.130576 15 H 0.130580 16 H 0.184206 17 H 0.184248 18 H 0.124511 19 H 0.127820 20 H 0.138269 21 H 0.143526 22 H 0.138265 23 H 0.143528 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.044955 2 C 0.024402 3 C -0.062053 4 C 0.024454 5 C -0.061968 6 C 0.044728 7 C 0.184490 8 C 0.184565 9 O -0.421572 10 O -0.421571 11 C 0.459570 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1889 Y= 0.0000 Z= 0.2614 Tot= 0.3225 N-N= 3.831444709889D+02 E-N=-6.899609784743D+02 KE=-3.755529702491D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 70.289 0.002 82.607 16.743 0.011 46.093 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 0.015315768 0.005784759 0.009660056 2 6 -0.000014105 0.000051298 -0.000028895 3 6 0.000017123 0.000037207 0.000004249 4 6 0.000014392 -0.000018028 0.000056893 5 6 0.000010667 -0.000008314 -0.000043327 6 6 0.015373357 -0.005825471 0.009692891 7 6 -0.015363099 -0.005857075 -0.009720728 8 6 -0.015334915 0.005833475 -0.009664778 9 8 -0.000023947 -0.000014455 0.000013821 10 8 -0.000010601 0.000014022 -0.000003471 11 6 -0.000022408 -0.000002044 0.000018614 12 1 0.000010824 0.000013375 0.000002749 13 1 0.000002528 -0.000017248 0.000008552 14 1 -0.000007724 -0.000024193 0.000000971 15 1 0.000023234 0.000030995 0.000001385 16 1 -0.000001024 0.000041131 0.000032940 17 1 -0.000006819 -0.000007276 -0.000003279 18 1 -0.000002486 0.000008807 0.000008590 19 1 -0.000000945 -0.000007137 -0.000005040 20 1 -0.000014766 0.000012922 -0.000013478 21 1 -0.000009430 0.000003902 -0.000007919 22 1 0.000016458 -0.000002282 0.000019694 23 1 0.000027917 -0.000048371 -0.000030489 ------------------------------------------------------------------- Cartesian Forces: Max 0.015373357 RMS 0.004588937 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011960709 RMS 0.001540207 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 --- -0.03205 0.00171 0.00323 0.00379 0.00462 Eigenvalues --- 0.00859 0.00897 0.00985 0.01175 0.01293 Eigenvalues --- 0.01405 0.01576 0.01840 0.01903 0.02072 Eigenvalues --- 0.02449 0.02474 0.02690 0.02780 0.02884 Eigenvalues --- 0.03560 0.04149 0.04585 0.04787 0.04978 Eigenvalues --- 0.05226 0.05280 0.05385 0.05711 0.06504 Eigenvalues --- 0.07466 0.07678 0.08077 0.08243 0.09818 Eigenvalues --- 0.10187 0.10209 0.10575 0.12904 0.17348 Eigenvalues --- 0.21268 0.22583 0.22956 0.23510 0.23972 Eigenvalues --- 0.24359 0.24934 0.25114 0.26336 0.26500 Eigenvalues --- 0.26769 0.27055 0.27720 0.29033 0.30792 Eigenvalues --- 0.31290 0.32344 0.34437 0.35817 0.41322 Eigenvalues --- 0.51787 0.53437 0.61302 Eigenvectors required to have negative eigenvalues: R3 R16 D76 D74 D75 1 0.49992 0.46463 -0.23184 0.20616 -0.20552 D71 D80 D86 D85 R18 1 0.19351 0.17669 -0.16236 -0.15151 0.15043 RFO step: Lambda0=8.379160356D-03 Lambda=-2.34485543D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.999 Iteration 1 RMS(Cart)= 0.02830310 RMS(Int)= 0.00167584 Iteration 2 RMS(Cart)= 0.00129575 RMS(Int)= 0.00093371 Iteration 3 RMS(Cart)= 0.00000178 RMS(Int)= 0.00093370 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00093370 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84662 0.00015 0.00000 0.00383 0.00379 2.85041 R2 2.59041 0.00065 0.00000 0.03619 0.03640 2.62680 R3 4.15740 0.01196 0.00000 -0.15947 -0.16025 3.99715 R4 2.06059 0.00003 0.00000 -0.00097 -0.00097 2.05962 R5 4.37970 0.00596 0.00000 0.06977 0.06976 4.44946 R6 2.91056 0.00083 0.00000 0.00144 0.00154 2.91210 R7 2.09903 0.00002 0.00000 -0.00161 -0.00161 2.09742 R8 2.09536 -0.00005 0.00000 -0.00089 -0.00089 2.09447 R9 2.70021 0.00127 0.00000 -0.04268 -0.04225 2.65796 R10 2.05118 -0.00001 0.00000 -0.00041 -0.00041 2.05077 R11 2.84648 -0.00025 0.00000 0.00360 0.00346 2.84994 R12 2.09923 -0.00002 0.00000 -0.00191 -0.00191 2.09731 R13 2.09517 0.00158 0.00000 -0.00006 0.00028 2.09545 R14 2.59037 0.00058 0.00000 0.03600 0.03619 2.62656 R15 2.05116 0.00000 0.00000 -0.00038 -0.00038 2.05077 R16 4.15739 0.01066 0.00000 -0.15650 -0.15763 3.99976 R17 2.06063 0.00002 0.00000 -0.00103 -0.00103 2.05960 R18 4.37859 0.00541 0.00000 0.06728 0.06705 4.44565 R19 2.60668 -0.00188 0.00000 0.03903 0.03922 2.64591 R20 2.66907 0.00001 0.00000 0.00198 0.00225 2.67132 R21 2.02534 -0.00107 0.00000 0.00085 0.00186 2.02720 R22 2.66903 -0.00037 0.00000 0.00113 0.00123 2.67027 R23 2.02533 -0.00101 0.00000 0.00094 0.00197 2.02730 R24 2.74693 -0.00009 0.00000 -0.00277 -0.00337 2.74356 R25 4.45674 0.00315 0.00000 0.04860 0.04938 4.50612 R26 2.74691 -0.00017 0.00000 -0.00315 -0.00371 2.74320 R27 2.07364 0.00001 0.00000 0.00054 0.00054 2.07418 R28 2.07526 0.00000 0.00000 0.00019 0.00019 2.07545 A1 2.11735 -0.00040 0.00000 -0.02332 -0.02562 2.09173 A2 1.65943 -0.00077 0.00000 0.04889 0.05047 1.70990 A3 1.99903 0.00028 0.00000 0.00380 0.00250 2.00154 A4 2.11016 -0.00195 0.00000 0.05004 0.04856 2.15873 A5 1.65000 0.00036 0.00000 0.02908 0.02912 1.67913 A6 2.11591 0.00025 0.00000 -0.00977 -0.01056 2.10535 A7 1.52829 0.00118 0.00000 0.02536 0.02699 1.55527 A8 1.70193 -0.00003 0.00000 0.00814 0.00746 1.70939 A9 1.37368 0.00041 0.00000 0.00771 0.00825 1.38193 A10 1.97537 0.00007 0.00000 -0.01039 -0.01120 1.96416 A11 1.87682 0.00029 0.00000 0.00697 0.00732 1.88414 A12 1.92083 -0.00032 0.00000 -0.00144 -0.00131 1.91951 A13 1.91124 -0.00019 0.00000 0.00182 0.00194 1.91317 A14 1.93030 0.00013 0.00000 0.00142 0.00179 1.93209 A15 1.84384 0.00002 0.00000 0.00271 0.00257 1.84641 A16 2.06374 0.00033 0.00000 -0.00858 -0.00937 2.05437 A17 2.12673 -0.00012 0.00000 -0.01186 -0.01147 2.11526 A18 2.07699 -0.00021 0.00000 0.02104 0.02142 2.09840 A19 1.97553 0.00081 0.00000 -0.00964 -0.01019 1.96533 A20 1.91113 -0.00049 0.00000 0.00159 0.00159 1.91272 A21 1.93006 -0.00008 0.00000 0.00194 0.00205 1.93211 A22 1.87684 -0.00033 0.00000 0.00687 0.00704 1.88387 A23 1.92091 -0.00059 0.00000 -0.00397 -0.00382 1.91709 A24 1.84394 0.00066 0.00000 0.00438 0.00448 1.84841 A25 2.06377 0.00021 0.00000 -0.00874 -0.00955 2.05422 A26 2.07696 -0.00012 0.00000 0.02113 0.02151 2.09847 A27 2.12669 -0.00011 0.00000 -0.01173 -0.01134 2.11535 A28 2.11736 -0.00050 0.00000 -0.02258 -0.02480 2.09255 A29 1.65927 -0.00090 0.00000 0.04537 0.04674 1.70601 A30 1.99907 0.00050 0.00000 0.00378 0.00276 2.00184 A31 2.10995 -0.00181 0.00000 0.04667 0.04517 2.15513 A32 1.65042 0.00060 0.00000 0.02899 0.02903 1.67946 A33 2.11563 0.00021 0.00000 -0.00940 -0.01018 2.10545 A34 1.52899 0.00093 0.00000 0.02526 0.02687 1.55587 A35 1.70233 -0.00038 0.00000 0.00833 0.00768 1.71002 A36 1.37369 0.00033 0.00000 0.00790 0.00832 1.38201 A37 1.88227 -0.00043 0.00000 0.00039 -0.00018 1.88209 A38 1.78260 0.00045 0.00000 0.00553 0.00533 1.78794 A39 1.91397 0.00013 0.00000 -0.00853 -0.00906 1.90491 A40 2.34173 0.00143 0.00000 -0.03623 -0.03995 2.30179 A41 1.94456 -0.00047 0.00000 -0.00973 -0.01481 1.92975 A42 1.88153 -0.00006 0.00000 0.00205 0.00184 1.88337 A43 1.78308 -0.00041 0.00000 0.00462 0.00404 1.78712 A44 1.91394 0.00046 0.00000 -0.00767 -0.00798 1.90596 A45 2.34254 0.00060 0.00000 -0.03978 -0.04329 2.29924 A46 1.94424 0.00002 0.00000 -0.00605 -0.01120 1.93304 A47 1.86870 -0.00021 0.00000 0.00640 0.00684 1.87554 A48 1.58833 -0.00009 0.00000 0.00073 0.00057 1.58891 A49 1.54489 0.00082 0.00000 -0.01271 -0.01226 1.53262 A50 1.86867 -0.00016 0.00000 0.00663 0.00710 1.87577 A51 1.85926 -0.00020 0.00000 0.00249 0.00191 1.86117 A52 1.89700 -0.00007 0.00000 0.00043 0.00064 1.89764 A53 1.89029 0.00016 0.00000 -0.00113 -0.00109 1.88920 A54 1.89715 -0.00025 0.00000 0.00067 0.00080 1.89795 A55 1.89017 0.00035 0.00000 -0.00107 -0.00090 1.88928 A56 2.02332 -0.00001 0.00000 -0.00107 -0.00110 2.02222 A57 1.90736 0.00179 0.00000 -0.03797 -0.03798 1.86938 D1 -0.52966 0.00030 0.00000 -0.08443 -0.08379 -0.61346 D2 1.58355 0.00031 0.00000 -0.08384 -0.08339 1.50017 D3 -2.69935 0.00033 0.00000 -0.07757 -0.07701 -2.77636 D4 1.18871 0.00017 0.00000 -0.02347 -0.02368 1.16503 D5 -2.98126 0.00019 0.00000 -0.02289 -0.02327 -3.00453 D6 -0.98098 0.00020 0.00000 -0.01661 -0.01689 -0.99787 D7 2.94544 -0.00018 0.00000 0.00979 0.01001 2.95545 D8 -1.22453 -0.00017 0.00000 0.01038 0.01041 -1.21411 D9 0.77575 -0.00016 0.00000 0.01665 0.01679 0.79255 D10 1.35231 0.00005 0.00000 -0.02574 -0.02567 1.32664 D11 -2.81766 0.00006 0.00000 -0.02515 -0.02526 -2.84292 D12 -0.81738 0.00007 0.00000 -0.01887 -0.01888 -0.83626 D13 0.55477 -0.00065 0.00000 0.08788 0.08725 0.64203 D14 -2.77843 -0.00066 0.00000 0.09382 0.09311 -2.68532 D15 -1.16884 0.00010 0.00000 0.01582 0.01497 -1.15387 D16 1.78114 0.00009 0.00000 0.02176 0.02082 1.80197 D17 -2.94255 -0.00014 0.00000 -0.01031 -0.00996 -2.95252 D18 0.00743 -0.00015 0.00000 -0.00437 -0.00411 0.00332 D19 -1.62965 0.00105 0.00000 0.01703 0.01852 -1.61113 D20 1.32033 0.00104 0.00000 0.02297 0.02437 1.34471 D21 -1.11091 -0.00009 0.00000 0.01089 0.01117 -1.09974 D22 0.90526 0.00009 0.00000 0.00402 0.00338 0.90864 D23 1.01907 -0.00056 0.00000 -0.00098 -0.00030 1.01876 D24 3.03524 -0.00038 0.00000 -0.00786 -0.00809 3.02714 D25 -3.12867 -0.00023 0.00000 -0.00354 -0.00329 -3.13197 D26 -1.11250 -0.00005 0.00000 -0.01042 -0.01108 -1.12358 D27 0.00056 0.00043 0.00000 0.00290 0.00304 0.00360 D28 2.09427 0.00020 0.00000 0.00642 0.00639 2.10066 D29 -2.16400 0.00066 0.00000 0.01379 0.01397 -2.15002 D30 -2.09309 0.00014 0.00000 -0.00042 -0.00025 -2.09334 D31 0.00062 -0.00009 0.00000 0.00310 0.00310 0.00372 D32 2.02553 0.00038 0.00000 0.01048 0.01069 2.03622 D33 2.16508 0.00015 0.00000 -0.00561 -0.00556 2.15952 D34 -2.02440 -0.00007 0.00000 -0.00209 -0.00221 -2.02661 D35 0.00052 0.00039 0.00000 0.00528 0.00537 0.00589 D36 0.00043 0.00021 0.00000 -0.00054 -0.00049 -0.00006 D37 2.95575 0.00006 0.00000 0.00194 0.00190 2.95765 D38 -2.95514 0.00022 0.00000 -0.00272 -0.00264 -2.95778 D39 0.00018 0.00006 0.00000 -0.00024 -0.00024 -0.00006 D40 0.52895 -0.00091 0.00000 0.07953 0.07873 0.60768 D41 -1.18982 -0.00097 0.00000 0.02076 0.02080 -1.16903 D42 -2.94694 -0.00020 0.00000 -0.01102 -0.01133 -2.95827 D43 -1.35387 -0.00033 0.00000 0.02314 0.02293 -1.33094 D44 -1.58424 -0.00058 0.00000 0.07883 0.07831 -1.50593 D45 2.98017 -0.00064 0.00000 0.02006 0.02038 3.00055 D46 1.22305 0.00013 0.00000 -0.01172 -0.01175 1.21131 D47 2.81613 0.00000 0.00000 0.02245 0.02251 2.83864 D48 2.69850 -0.00087 0.00000 0.07194 0.07114 2.76964 D49 0.97972 -0.00093 0.00000 0.01317 0.01321 0.99293 D50 -0.77739 -0.00016 0.00000 -0.01861 -0.01892 -0.79631 D51 0.81568 -0.00029 0.00000 0.01555 0.01534 0.83102 D52 1.44195 -0.00014 0.00000 0.01410 0.01394 1.45589 D53 -0.75364 -0.00070 0.00000 0.02802 0.02832 -0.72532 D54 -2.77490 -0.00038 0.00000 0.01954 0.01952 -2.75538 D55 -0.55510 0.00069 0.00000 -0.08541 -0.08477 -0.63987 D56 1.16860 -0.00009 0.00000 -0.01746 -0.01674 1.15185 D57 2.94300 -0.00011 0.00000 0.00891 0.00848 2.95148 D58 1.62958 -0.00106 0.00000 -0.01849 -0.01993 1.60964 D59 2.77836 0.00085 0.00000 -0.09166 -0.09088 2.68748 D60 -1.78113 0.00008 0.00000 -0.02371 -0.02285 -1.80398 D61 -0.00672 0.00005 0.00000 0.00266 0.00236 -0.00436 D62 -1.32015 -0.00089 0.00000 -0.02474 -0.02605 -1.34619 D63 1.11118 -0.00025 0.00000 -0.00604 -0.00653 1.10465 D64 -0.90488 -0.00055 0.00000 -0.00035 -0.00015 -0.90504 D65 -1.01884 0.00030 0.00000 0.00561 0.00488 -1.01396 D66 -3.03491 0.00000 0.00000 0.01130 0.01126 -3.02365 D67 3.12902 0.00003 0.00000 0.00776 0.00743 3.13645 D68 1.11296 -0.00027 0.00000 0.01344 0.01380 1.12676 D69 -0.00010 0.00011 0.00000 -0.00265 -0.00265 -0.00274 D70 1.92798 -0.00018 0.00000 0.00009 -0.00083 1.92714 D71 -1.69102 0.00276 0.00000 -0.14537 -0.14389 -1.83491 D72 -1.92800 -0.00026 0.00000 -0.00522 -0.00445 -1.93245 D73 0.00007 -0.00055 0.00000 -0.00247 -0.00263 -0.00256 D74 2.66426 0.00238 0.00000 -0.14793 -0.14569 2.51857 D75 1.69206 -0.00300 0.00000 0.14379 0.14248 1.83455 D76 -2.66305 -0.00329 0.00000 0.14653 0.14430 -2.51875 D77 0.00114 -0.00035 0.00000 0.00107 0.00124 0.00238 D78 -1.98018 0.00037 0.00000 0.02026 0.02138 -1.95881 D79 0.01275 0.00015 0.00000 0.02002 0.02015 0.03290 D80 2.79171 0.00275 0.00000 -0.10088 -0.10144 2.69027 D81 1.97945 0.00063 0.00000 -0.01457 -0.01509 1.96436 D82 0.43038 -0.00019 0.00000 -0.00156 -0.00249 0.42789 D83 -0.01286 0.00072 0.00000 -0.01611 -0.01596 -0.02882 D84 -1.56193 -0.00010 0.00000 -0.00310 -0.00336 -1.56530 D85 -2.79295 -0.00164 0.00000 0.10395 0.10500 -2.68795 D86 1.94116 -0.00247 0.00000 0.11696 0.11760 2.05876 D87 0.02018 -0.00061 0.00000 0.02781 0.02787 0.04805 D88 -2.02120 -0.00018 0.00000 0.02549 0.02559 -1.99561 D89 2.05007 -0.00023 0.00000 0.02729 0.02727 2.07733 D90 1.60137 -0.00045 0.00000 0.02453 0.02446 1.62583 D91 -0.44001 -0.00002 0.00000 0.02221 0.02218 -0.41783 D92 -2.65193 -0.00007 0.00000 0.02401 0.02386 -2.62807 D93 0.03749 -0.00062 0.00000 0.00623 0.00676 0.04425 D94 -1.83089 -0.00042 0.00000 -0.00002 0.00004 -1.83084 D95 -0.02014 0.00029 0.00000 -0.02926 -0.02944 -0.04958 D96 2.02114 -0.00002 0.00000 -0.02709 -0.02727 1.99387 D97 -2.05010 0.00004 0.00000 -0.02870 -0.02871 -2.07881 Item Value Threshold Converged? Maximum Force 0.011961 0.000450 NO RMS Force 0.001540 0.000300 NO Maximum Displacement 0.117671 0.001800 NO RMS Displacement 0.028672 0.001200 NO Predicted change in Energy= 3.776316D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.432333 0.728556 -0.014769 2 6 0 0.047543 0.150365 1.324193 3 6 0 1.379493 0.082634 -0.800832 4 6 0 0.046312 -1.390653 1.323805 5 6 0 1.380717 -1.323897 -0.800036 6 6 0 0.434740 -1.970322 -0.013187 7 6 0 -1.256020 0.078902 -1.110897 8 6 0 -1.256539 -1.321249 -1.107807 9 8 0 -2.328670 -1.783875 -0.312064 10 8 0 -2.330652 0.544609 -0.319350 11 6 0 -3.000716 -0.618367 0.233608 12 1 0 1.980628 -1.870218 -1.520695 13 1 0 1.978520 0.629123 -1.522099 14 1 0 0.273447 -3.044021 -0.108193 15 1 0 0.270060 1.802052 -0.110507 16 1 0 -1.012111 0.793303 -1.873080 17 1 0 -1.010783 -2.037195 -1.868021 18 1 0 -2.871203 -0.615020 1.323545 19 1 0 -4.038609 -0.620398 -0.125553 20 1 0 0.767447 -1.763549 2.080560 21 1 0 -0.945024 -1.781924 1.629979 22 1 0 0.772000 0.522222 2.078362 23 1 0 -0.940888 0.542862 1.636257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508372 0.000000 3 C 1.390044 2.508866 0.000000 4 C 2.536106 1.541018 2.908957 0.000000 5 C 2.393458 2.909149 1.406532 2.509142 0.000000 6 C 2.698880 2.536892 2.393235 1.508125 1.389917 7 C 2.115203 2.762978 2.653693 3.127847 3.002809 8 C 2.872058 3.127443 3.002297 2.759523 2.655155 9 O 3.744840 3.473472 4.180099 2.910537 3.769516 10 O 2.785802 2.917615 3.769672 3.477809 4.182898 11 C 3.696175 3.327492 4.554964 3.327060 4.556659 12 H 3.379151 3.989105 2.166379 3.473146 1.085223 13 H 2.161626 3.472644 1.085223 3.988996 2.166341 14 H 3.777076 3.508114 3.388076 2.199053 2.159518 15 H 1.089905 2.199079 2.159581 3.507232 3.388299 16 H 2.354555 3.429109 2.715610 4.013725 3.370398 17 H 3.628567 4.011945 3.368380 3.423918 2.714527 18 H 3.809150 3.017431 4.802928 3.018857 4.805301 19 H 4.671324 4.403689 5.505097 4.402330 5.506263 20 H 3.273117 2.180235 3.476409 1.109850 2.977789 21 H 3.302243 2.193726 3.845621 1.108865 3.394677 22 H 2.130527 1.109905 2.975239 2.180613 3.473308 23 H 2.155482 1.108347 3.396378 2.193323 3.848397 6 7 8 9 10 6 C 0.000000 7 C 2.874536 0.000000 8 C 2.116581 1.400154 0.000000 9 O 2.785772 2.293174 1.413044 0.000000 10 O 3.750469 1.413600 2.292773 2.328497 0.000000 11 C 3.700142 2.310376 2.309888 1.451830 1.451641 12 H 2.161567 3.800381 3.309244 4.476416 5.085446 13 H 3.378933 3.306673 3.800158 5.083172 4.474675 14 H 1.089894 3.619023 2.511579 2.898369 4.438940 15 H 3.777222 2.509771 3.616645 4.433159 2.896288 16 H 3.631833 1.072746 2.262016 3.288152 2.052919 17 H 2.352535 2.260806 1.072801 2.054751 3.287271 18 H 3.814833 3.002807 3.002893 2.082253 2.082316 19 H 4.673947 3.033599 3.032479 2.076622 2.076515 20 H 2.130076 4.204099 3.802346 3.912928 4.548119 21 H 2.153889 3.327430 2.793695 2.384536 3.336556 22 H 3.271254 3.805361 4.202979 4.543828 3.921222 23 H 3.305921 2.803823 3.332331 3.337004 2.399135 11 12 13 14 15 11 C 0.000000 12 H 5.427568 0.000000 13 H 5.425083 2.499343 0.000000 14 H 4.089103 2.507477 4.289335 0.000000 15 H 4.083482 4.289551 2.507427 4.846075 0.000000 16 H 3.222653 4.021817 3.015629 4.415036 2.401708 17 H 3.223313 3.016133 4.020553 2.399988 4.412395 18 H 1.097610 5.762420 5.758940 4.223593 4.215007 19 H 1.098282 6.303943 6.302182 4.946522 4.942988 20 H 4.349911 3.801608 4.491184 2.583463 4.214462 21 H 2.744009 4.300463 4.929082 2.469575 4.165406 22 H 4.351718 4.487512 3.798742 4.212798 2.584775 23 H 2.749321 4.931993 4.301813 4.169345 2.470454 16 17 18 19 20 16 H 0.000000 17 H 2.830502 0.000000 18 H 3.957020 3.958514 0.000000 19 H 3.769893 3.769780 1.860847 0.000000 20 H 5.033447 4.339157 3.889983 5.410352 0.000000 21 H 4.348300 3.507919 2.272824 3.741832 1.770852 22 H 4.344011 5.030196 3.890501 5.413389 2.285777 23 H 3.518983 4.352188 2.272574 3.748736 2.904367 21 22 23 21 H 0.000000 22 H 2.908317 0.000000 23 H 2.324797 1.769144 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 -1.075124 -1.349449 0.101641 2 6 0 -0.694269 -0.764344 1.438722 3 6 0 -2.020993 -0.708356 -0.689911 4 6 0 -0.694635 0.776654 1.430832 5 6 0 -2.023678 0.698160 -0.695968 6 6 0 -1.080334 1.349400 0.090072 7 6 0 0.615279 -0.703368 -0.993440 8 6 0 0.614338 0.696781 -0.997168 9 8 0 1.684004 1.164400 -0.201026 10 8 0 1.688419 -1.164089 -0.196967 11 6 0 2.355897 0.002268 0.351983 12 1 0 -2.622359 1.240337 -1.420768 13 1 0 -2.617656 -1.258978 -1.409993 14 1 0 -0.919919 2.422792 -0.009761 15 1 0 -0.911500 -2.423229 0.011535 16 1 0 0.374009 -1.421726 -1.752738 17 1 0 0.369733 1.408759 -1.761469 18 1 0 2.223674 0.004091 1.441599 19 1 0 3.394679 0.003639 -0.004603 20 1 0 -1.418039 1.152473 2.183968 21 1 0 0.295529 1.170450 1.737559 22 1 0 -1.420215 -1.133286 2.192891 23 1 0 0.293789 -1.154280 1.755149 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9068732 1.1068300 1.0309375 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.9959056327 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\EXERCUSE 2\exoTS3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002283 -0.000109 -0.000532 Ang= 0.27 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.569287065417E-02 A.U. after 16 cycles NFock= 15 Conv=0.56D-08 -V/T= 0.9998 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 -0.009582037 0.002085894 0.001045138 2 6 0.000417236 -0.000106415 0.000642439 3 6 0.004640889 -0.008821410 -0.004901574 4 6 0.000358379 -0.000049666 0.000863758 5 6 0.004591744 0.008849774 -0.004888691 6 6 -0.009535050 -0.001959531 0.000966654 7 6 0.004941012 0.009916282 0.004104558 8 6 0.005348002 -0.009830459 0.003591614 9 8 -0.001359641 -0.000076071 0.000005692 10 8 -0.001217287 0.000030411 0.000134377 11 6 -0.000071950 0.000031976 0.000281528 12 1 0.000595371 0.000004343 0.000390002 13 1 0.000584368 -0.000000800 0.000382017 14 1 0.000340266 -0.000352946 0.000237199 15 1 0.000322145 0.000361659 0.000217392 16 1 -0.000095044 -0.000033123 -0.001745318 17 1 -0.000309408 -0.000092626 -0.001644484 18 1 -0.000019676 -0.000002740 0.000002141 19 1 0.000036091 0.000010707 -0.000023853 20 1 -0.000148032 0.000011981 0.000223720 21 1 0.000215539 0.000156221 0.000078236 22 1 -0.000054627 -0.000051703 0.000147645 23 1 0.000001709 -0.000081756 -0.000110190 ------------------------------------------------------------------- Cartesian Forces: Max 0.009916282 RMS 0.003252459 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007916901 RMS 0.001187813 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 --- -0.05956 0.00172 0.00326 0.00391 0.00467 Eigenvalues --- 0.00860 0.00912 0.01002 0.01184 0.01318 Eigenvalues --- 0.01545 0.01576 0.01847 0.01907 0.02071 Eigenvalues --- 0.02451 0.02492 0.02694 0.02779 0.02899 Eigenvalues --- 0.03758 0.04268 0.04585 0.04785 0.04967 Eigenvalues --- 0.05216 0.05262 0.05379 0.05684 0.06503 Eigenvalues --- 0.07465 0.07668 0.08076 0.08241 0.09806 Eigenvalues --- 0.10171 0.10197 0.10569 0.12893 0.17324 Eigenvalues --- 0.21244 0.22540 0.22908 0.23496 0.23946 Eigenvalues --- 0.24344 0.24934 0.25113 0.26332 0.26495 Eigenvalues --- 0.26764 0.27046 0.27717 0.29022 0.30780 Eigenvalues --- 0.31266 0.32332 0.34391 0.35611 0.41257 Eigenvalues --- 0.51776 0.53408 0.60888 Eigenvectors required to have negative eigenvalues: R3 R16 D76 D74 D75 1 0.50200 0.46458 -0.22352 0.20002 -0.19797 D71 D80 D86 D85 R18 1 0.18700 0.18374 -0.16973 -0.15532 0.13816 RFO step: Lambda0=1.292647351D-03 Lambda=-5.84544031D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01004417 RMS(Int)= 0.00011091 Iteration 2 RMS(Cart)= 0.00010468 RMS(Int)= 0.00006363 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00006363 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85041 0.00082 0.00000 -0.00170 -0.00170 2.84871 R2 2.62680 0.00784 0.00000 -0.00026 -0.00023 2.62658 R3 3.99715 -0.00380 0.00000 0.06764 0.06770 4.06485 R4 2.05962 0.00029 0.00000 -0.00054 -0.00054 2.05908 R5 4.44946 -0.00074 0.00000 0.01095 0.01082 4.46028 R6 2.91210 0.00026 0.00000 -0.00017 -0.00016 2.91195 R7 2.09742 0.00005 0.00000 0.00046 0.00046 2.09787 R8 2.09447 -0.00006 0.00000 0.00052 0.00052 2.09500 R9 2.65796 -0.00500 0.00000 0.00008 0.00014 2.65810 R10 2.05077 0.00007 0.00000 0.00034 0.00034 2.05111 R11 2.84994 0.00096 0.00000 -0.00134 -0.00135 2.84859 R12 2.09731 0.00005 0.00000 0.00049 0.00049 2.09780 R13 2.09545 -0.00020 0.00000 -0.00047 -0.00044 2.09501 R14 2.62656 0.00792 0.00000 -0.00013 -0.00009 2.62647 R15 2.05077 0.00007 0.00000 0.00036 0.00036 2.05113 R16 3.99976 -0.00339 0.00000 0.06586 0.06586 4.06562 R17 2.05960 0.00028 0.00000 -0.00054 -0.00054 2.05907 R18 4.44565 -0.00094 0.00000 0.01572 0.01564 4.46128 R19 2.64591 0.00698 0.00000 -0.00016 -0.00023 2.64568 R20 2.67132 0.00078 0.00000 -0.00242 -0.00241 2.66891 R21 2.02720 0.00125 0.00000 0.00126 0.00133 2.02853 R22 2.67027 0.00065 0.00000 -0.00119 -0.00120 2.66907 R23 2.02730 0.00128 0.00000 0.00120 0.00124 2.02854 R24 2.74356 0.00093 0.00000 0.00113 0.00111 2.74467 R25 4.50612 -0.00033 0.00000 0.01950 0.01957 4.52569 R26 2.74320 0.00093 0.00000 0.00150 0.00149 2.74469 R27 2.07418 0.00000 0.00000 -0.00013 -0.00013 2.07405 R28 2.07545 -0.00003 0.00000 -0.00014 -0.00014 2.07531 A1 2.09173 -0.00045 0.00000 0.00761 0.00728 2.09900 A2 1.70990 0.00020 0.00000 -0.01702 -0.01689 1.69301 A3 2.00154 0.00004 0.00000 0.00188 0.00186 2.00340 A4 2.15873 0.00075 0.00000 -0.01668 -0.01674 2.14199 A5 1.67913 0.00028 0.00000 -0.01200 -0.01196 1.66717 A6 2.10535 0.00024 0.00000 0.00148 0.00145 2.10680 A7 1.55527 -0.00017 0.00000 -0.01449 -0.01438 1.54089 A8 1.70939 -0.00011 0.00000 0.00384 0.00379 1.71318 A9 1.38193 -0.00005 0.00000 0.00734 0.00737 1.38930 A10 1.96416 0.00055 0.00000 0.00586 0.00576 1.96992 A11 1.88414 -0.00007 0.00000 -0.00069 -0.00065 1.88348 A12 1.91951 -0.00019 0.00000 -0.00166 -0.00163 1.91788 A13 1.91317 -0.00029 0.00000 -0.00099 -0.00100 1.91218 A14 1.93209 -0.00013 0.00000 -0.00248 -0.00242 1.92968 A15 1.84641 0.00010 0.00000 -0.00040 -0.00042 1.84599 A16 2.05437 -0.00003 0.00000 0.00539 0.00527 2.05965 A17 2.11526 0.00016 0.00000 -0.00073 -0.00072 2.11454 A18 2.09840 -0.00005 0.00000 -0.00218 -0.00217 2.09623 A19 1.96533 -0.00001 0.00000 0.00441 0.00434 1.96967 A20 1.91272 -0.00009 0.00000 -0.00032 -0.00035 1.91237 A21 1.93211 -0.00005 0.00000 -0.00249 -0.00244 1.92967 A22 1.88387 0.00017 0.00000 -0.00007 -0.00005 1.88382 A23 1.91709 0.00010 0.00000 0.00051 0.00053 1.91762 A24 1.84841 -0.00013 0.00000 -0.00240 -0.00240 1.84601 A25 2.05422 0.00006 0.00000 0.00569 0.00558 2.05979 A26 2.09847 -0.00013 0.00000 -0.00233 -0.00232 2.09614 A27 2.11535 0.00015 0.00000 -0.00085 -0.00085 2.11451 A28 2.09255 -0.00028 0.00000 0.00713 0.00683 2.09939 A29 1.70601 0.00024 0.00000 -0.01368 -0.01359 1.69242 A30 2.00184 -0.00010 0.00000 0.00152 0.00152 2.00336 A31 2.15513 0.00074 0.00000 -0.01411 -0.01416 2.14096 A32 1.67946 0.00007 0.00000 -0.01223 -0.01218 1.66728 A33 2.10545 0.00021 0.00000 0.00132 0.00129 2.10675 A34 1.55587 -0.00018 0.00000 -0.01414 -0.01402 1.54184 A35 1.71002 0.00008 0.00000 0.00295 0.00291 1.71292 A36 1.38201 -0.00005 0.00000 0.00646 0.00646 1.38848 A37 1.88209 -0.00040 0.00000 -0.00113 -0.00118 1.88091 A38 1.78794 0.00075 0.00000 0.00509 0.00505 1.79299 A39 1.90491 -0.00074 0.00000 0.00162 0.00161 1.90652 A40 2.30179 -0.00102 0.00000 0.00095 0.00062 2.30240 A41 1.92975 0.00103 0.00000 0.01297 0.01289 1.94264 A42 1.88337 -0.00022 0.00000 -0.00284 -0.00284 1.88053 A43 1.78712 0.00066 0.00000 0.00626 0.00620 1.79332 A44 1.90596 -0.00085 0.00000 0.00025 0.00026 1.90622 A45 2.29924 -0.00051 0.00000 0.00414 0.00387 2.30311 A46 1.93304 0.00075 0.00000 0.00923 0.00916 1.94220 A47 1.87554 0.00025 0.00000 -0.00129 -0.00129 1.87425 A48 1.58891 -0.00032 0.00000 -0.00890 -0.00891 1.58000 A49 1.53262 -0.00018 0.00000 -0.00175 -0.00171 1.53091 A50 1.87577 0.00013 0.00000 -0.00165 -0.00165 1.87412 A51 1.86117 0.00119 0.00000 0.00076 0.00074 1.86191 A52 1.89764 -0.00012 0.00000 0.00019 0.00019 1.89782 A53 1.88920 -0.00039 0.00000 -0.00066 -0.00065 1.88854 A54 1.89795 -0.00028 0.00000 -0.00005 -0.00004 1.89791 A55 1.88928 -0.00036 0.00000 -0.00085 -0.00083 1.88844 A56 2.02222 0.00008 0.00000 0.00063 0.00063 2.02285 A57 1.86938 -0.00030 0.00000 0.01423 0.01424 1.88362 D1 -0.61346 -0.00005 0.00000 0.03257 0.03264 -0.58082 D2 1.50017 -0.00012 0.00000 0.03455 0.03457 1.53474 D3 -2.77636 -0.00014 0.00000 0.03282 0.03286 -2.74350 D4 1.16503 0.00029 0.00000 0.00990 0.00991 1.17494 D5 -3.00453 0.00022 0.00000 0.01188 0.01185 -2.99268 D6 -0.99787 0.00020 0.00000 0.01016 0.01014 -0.98773 D7 2.95545 0.00028 0.00000 0.00615 0.00616 2.96161 D8 -1.21411 0.00021 0.00000 0.00813 0.00810 -1.20601 D9 0.79255 0.00019 0.00000 0.00640 0.00639 0.79893 D10 1.32664 -0.00007 0.00000 0.00361 0.00371 1.33035 D11 -2.84292 -0.00014 0.00000 0.00559 0.00565 -2.83727 D12 -0.83626 -0.00016 0.00000 0.00387 0.00394 -0.83232 D13 0.64203 -0.00001 0.00000 -0.03246 -0.03255 0.60948 D14 -2.68532 0.00047 0.00000 -0.01761 -0.01766 -2.70297 D15 -1.15387 -0.00031 0.00000 -0.00690 -0.00698 -1.16085 D16 1.80197 0.00017 0.00000 0.00795 0.00791 1.80988 D17 -2.95252 -0.00042 0.00000 -0.00423 -0.00427 -2.95679 D18 0.00332 0.00006 0.00000 0.01062 0.01062 0.01394 D19 -1.61113 -0.00061 0.00000 -0.00471 -0.00469 -1.61582 D20 1.34471 -0.00013 0.00000 0.01014 0.01020 1.35491 D21 -1.09974 0.00034 0.00000 -0.00334 -0.00331 -1.10306 D22 0.90864 -0.00030 0.00000 0.00037 0.00035 0.90899 D23 1.01876 -0.00001 0.00000 -0.00187 -0.00181 1.01695 D24 3.02714 -0.00065 0.00000 0.00184 0.00185 3.02899 D25 -3.13197 0.00028 0.00000 -0.00231 -0.00230 -3.13426 D26 -1.12358 -0.00036 0.00000 0.00139 0.00137 -1.12222 D27 0.00360 -0.00005 0.00000 -0.00291 -0.00290 0.00070 D28 2.10066 0.00010 0.00000 -0.00034 -0.00036 2.10030 D29 -2.15002 -0.00014 0.00000 -0.00492 -0.00491 -2.15494 D30 -2.09334 -0.00013 0.00000 -0.00519 -0.00516 -2.09850 D31 0.00372 0.00002 0.00000 -0.00262 -0.00262 0.00110 D32 2.03622 -0.00022 0.00000 -0.00720 -0.00717 2.02905 D33 2.15952 0.00000 0.00000 -0.00266 -0.00265 2.15687 D34 -2.02661 0.00015 0.00000 -0.00009 -0.00011 -2.02672 D35 0.00589 -0.00009 0.00000 -0.00467 -0.00466 0.00123 D36 -0.00006 -0.00007 0.00000 -0.00018 -0.00018 -0.00024 D37 2.95765 0.00044 0.00000 0.01482 0.01485 2.97250 D38 -2.95778 -0.00057 0.00000 -0.01503 -0.01506 -2.97283 D39 -0.00006 -0.00006 0.00000 -0.00003 -0.00003 -0.00009 D40 0.60768 0.00015 0.00000 -0.02796 -0.02804 0.57964 D41 -1.16903 -0.00002 0.00000 -0.00692 -0.00695 -1.17598 D42 -2.95827 -0.00020 0.00000 -0.00375 -0.00378 -2.96205 D43 -1.33094 0.00004 0.00000 -0.00135 -0.00146 -1.33239 D44 -1.50593 0.00015 0.00000 -0.03028 -0.03030 -1.53624 D45 3.00055 -0.00001 0.00000 -0.00924 -0.00922 2.99133 D46 1.21131 -0.00020 0.00000 -0.00607 -0.00605 1.20526 D47 2.83864 0.00004 0.00000 -0.00367 -0.00373 2.83491 D48 2.76964 0.00015 0.00000 -0.02766 -0.02771 2.74193 D49 0.99293 -0.00001 0.00000 -0.00662 -0.00662 0.98631 D50 -0.79631 -0.00019 0.00000 -0.00346 -0.00345 -0.79976 D51 0.83102 0.00004 0.00000 -0.00105 -0.00113 0.82989 D52 1.45589 0.00025 0.00000 -0.00434 -0.00435 1.45155 D53 -0.72532 0.00022 0.00000 -0.00859 -0.00855 -0.73387 D54 -2.75538 0.00004 0.00000 -0.00746 -0.00745 -2.76283 D55 -0.63987 -0.00006 0.00000 0.03091 0.03100 -0.60887 D56 1.15185 0.00020 0.00000 0.00900 0.00906 1.16092 D57 2.95148 0.00039 0.00000 0.00509 0.00513 2.95661 D58 1.60964 0.00059 0.00000 0.00637 0.00637 1.61601 D59 2.68748 -0.00055 0.00000 0.01591 0.01596 2.70344 D60 -1.80398 -0.00029 0.00000 -0.00600 -0.00598 -1.80996 D61 -0.00436 -0.00010 0.00000 -0.00991 -0.00991 -0.01427 D62 -1.34619 0.00010 0.00000 -0.00864 -0.00868 -1.35487 D63 1.10465 -0.00025 0.00000 -0.00010 -0.00014 1.10451 D64 -0.90504 0.00049 0.00000 -0.00214 -0.00216 -0.90720 D65 -1.01396 -0.00003 0.00000 -0.00180 -0.00185 -1.01580 D66 -3.02365 0.00071 0.00000 -0.00384 -0.00386 -3.02751 D67 3.13645 -0.00028 0.00000 -0.00094 -0.00097 3.13548 D68 1.12676 0.00046 0.00000 -0.00298 -0.00298 1.12378 D69 -0.00274 0.00006 0.00000 0.00211 0.00209 -0.00065 D70 1.92714 0.00032 0.00000 0.00809 0.00801 1.93515 D71 -1.83491 -0.00063 0.00000 0.03731 0.03725 -1.79766 D72 -1.93245 -0.00027 0.00000 -0.00401 -0.00395 -1.93640 D73 -0.00256 -0.00001 0.00000 0.00197 0.00196 -0.00060 D74 2.51857 -0.00096 0.00000 0.03119 0.03121 2.54978 D75 1.83455 0.00074 0.00000 -0.03850 -0.03843 1.79612 D76 -2.51875 0.00099 0.00000 -0.03252 -0.03251 -2.55126 D77 0.00238 0.00005 0.00000 -0.00330 -0.00327 -0.00089 D78 -1.95881 0.00054 0.00000 -0.00005 0.00001 -1.95880 D79 0.03290 0.00016 0.00000 0.00176 0.00176 0.03466 D80 2.69027 -0.00126 0.00000 0.02477 0.02484 2.71511 D81 1.96436 -0.00041 0.00000 -0.00501 -0.00501 1.95935 D82 0.42789 -0.00013 0.00000 -0.00038 -0.00042 0.42747 D83 -0.02882 -0.00014 0.00000 -0.00490 -0.00489 -0.03371 D84 -1.56530 0.00014 0.00000 -0.00027 -0.00030 -1.56559 D85 -2.68795 0.00094 0.00000 -0.02642 -0.02639 -2.71434 D86 2.05876 0.00123 0.00000 -0.02179 -0.02180 2.03696 D87 0.04805 0.00028 0.00000 0.00587 0.00585 0.05390 D88 -1.99561 0.00004 0.00000 0.00542 0.00541 -1.99020 D89 2.07733 0.00029 0.00000 0.00495 0.00494 2.08227 D90 1.62583 -0.00011 0.00000 -0.00397 -0.00397 1.62185 D91 -0.41783 -0.00036 0.00000 -0.00442 -0.00441 -0.42224 D92 -2.62807 -0.00011 0.00000 -0.00489 -0.00489 -2.63296 D93 0.04425 0.00060 0.00000 -0.00209 -0.00206 0.04219 D94 -1.83084 0.00033 0.00000 -0.00110 -0.00110 -1.83194 D95 -0.04958 -0.00029 0.00000 -0.00468 -0.00467 -0.05425 D96 1.99387 0.00006 0.00000 -0.00408 -0.00408 1.98979 D97 -2.07881 -0.00027 0.00000 -0.00389 -0.00388 -2.08269 Item Value Threshold Converged? Maximum Force 0.007917 0.000450 NO RMS Force 0.001188 0.000300 NO Maximum Displacement 0.047156 0.001800 NO RMS Displacement 0.010046 0.001200 NO Predicted change in Energy= 3.651538D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.452106 0.735743 -0.007116 2 6 0 0.051642 0.150637 1.323203 3 6 0 1.381232 0.082677 -0.808439 4 6 0 0.051390 -1.390299 1.323957 5 6 0 1.381338 -1.323931 -0.807718 6 6 0 0.452616 -1.976468 -0.005595 7 6 0 -1.272410 0.078861 -1.112316 8 6 0 -1.272793 -1.321173 -1.111131 9 8 0 -2.345670 -1.785127 -0.318296 10 8 0 -2.345326 0.545116 -0.321041 11 6 0 -3.013993 -0.619264 0.232726 12 1 0 1.978968 -1.868606 -1.531797 13 1 0 1.978806 0.626780 -1.532977 14 1 0 0.295701 -3.050827 -0.097153 15 1 0 0.295014 1.810009 -0.099557 16 1 0 -1.002649 0.795288 -1.864820 17 1 0 -1.004265 -2.039584 -1.862187 18 1 0 -2.879950 -0.618056 1.322049 19 1 0 -4.053080 -0.619465 -0.122747 20 1 0 0.763468 -1.761892 2.090249 21 1 0 -0.942817 -1.779360 1.622706 22 1 0 0.764756 0.522559 2.088426 23 1 0 -0.942058 0.540323 1.622793 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507471 0.000000 3 C 1.389925 2.513230 0.000000 4 C 2.540154 1.540936 2.912945 0.000000 5 C 2.397227 2.912605 1.406608 2.513405 0.000000 6 C 2.712212 2.539894 2.397283 1.507410 1.389867 7 C 2.151026 2.773088 2.670986 3.137882 3.017115 8 C 2.902590 3.137886 3.017658 2.772705 2.671418 9 O 3.778778 3.491247 4.197466 2.932368 3.787192 10 O 2.821438 2.933361 3.786640 3.492291 4.197406 11 C 3.729263 3.343651 4.571077 3.343928 4.571434 12 H 3.382100 3.992863 2.165188 3.478457 1.085414 13 H 2.161236 3.478281 1.085403 3.993196 2.165235 14 H 3.790869 3.510890 3.391629 2.199227 2.160018 15 H 1.089619 2.199316 2.160106 3.511084 3.391633 16 H 2.360280 3.419151 2.703081 4.007005 3.360350 17 H 3.642080 4.007333 3.362287 3.418698 2.704656 18 H 3.834325 3.030697 4.815359 3.031356 4.815885 19 H 4.706023 4.419566 5.522221 4.419707 5.522532 20 H 3.276288 2.180096 3.490911 1.110108 2.995294 21 H 3.305733 2.191698 3.844327 1.108633 3.393534 22 H 2.129435 1.110145 2.994222 2.179983 3.489606 23 H 2.153714 1.108625 3.393819 2.191698 3.844606 6 7 8 9 10 6 C 0.000000 7 C 2.902572 0.000000 8 C 2.151431 1.400035 0.000000 9 O 2.822197 2.292773 1.412411 0.000000 10 O 3.779732 1.412324 2.292946 2.330245 0.000000 11 C 3.730439 2.308599 2.308767 1.452418 1.452430 12 H 2.161175 3.813142 3.324243 4.492443 5.098186 13 H 3.382167 3.323789 3.813839 5.098415 4.491500 14 H 1.089611 3.644788 2.545590 2.937302 4.467209 15 H 3.790920 2.545461 3.644942 4.466101 2.936053 16 H 3.641037 1.073452 2.262837 3.294538 2.061218 17 H 2.360809 2.263188 1.073456 2.060998 3.294579 18 H 3.835873 2.999336 2.999616 2.082845 2.082915 19 H 4.707067 3.032991 3.033034 2.076598 2.076534 20 H 2.129608 4.217771 3.819610 3.932984 4.560833 21 H 2.153474 3.322945 2.791538 2.394894 3.338918 22 H 3.275284 3.819903 4.217595 4.559876 3.934291 23 H 3.306206 2.793367 3.323987 3.338513 2.397431 11 12 13 14 15 11 C 0.000000 12 H 5.440961 0.000000 13 H 5.440439 2.495387 0.000000 14 H 4.120121 2.507835 4.291763 0.000000 15 H 4.118411 4.291762 2.507963 4.860837 0.000000 16 H 3.232051 4.012141 3.004595 4.427523 2.414486 17 H 3.231869 3.006338 4.014547 2.414098 4.428810 18 H 1.097540 5.772123 5.771335 4.244676 4.242271 19 H 1.098209 6.319128 6.318665 4.982376 4.980844 20 H 4.361788 3.822047 4.506725 2.581644 4.215824 21 H 2.750934 4.300661 4.927852 2.471532 4.169171 22 H 4.361917 4.505329 3.820908 4.214956 2.581754 23 H 2.751334 4.928161 4.300908 4.169726 2.471627 16 17 18 19 20 16 H 0.000000 17 H 2.834874 0.000000 18 H 3.959537 3.959583 0.000000 19 H 3.787013 3.786511 1.861094 0.000000 20 H 5.030000 4.338634 3.895252 5.422326 0.000000 21 H 4.335347 3.495136 2.278488 3.750426 1.769268 22 H 4.338923 5.030045 3.895153 5.422641 2.284451 23 H 3.497445 4.336459 2.277655 3.751062 2.903020 21 22 23 21 H 0.000000 22 H 2.903709 0.000000 23 H 2.319683 1.769278 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 -1.098726 -1.356128 0.103264 2 6 0 -0.704852 -0.768852 1.434594 3 6 0 -2.024125 -0.704545 -0.703562 4 6 0 -0.704986 0.772083 1.432952 5 6 0 -2.024584 0.702062 -0.705030 6 6 0 -1.099917 1.356082 0.100563 7 6 0 0.630955 -0.700524 -0.994597 8 6 0 0.630985 0.699510 -0.995588 9 8 0 1.699896 1.164971 -0.198293 10 8 0 1.700145 -1.165273 -0.197414 11 6 0 2.365834 0.000137 0.357771 12 1 0 -2.618837 1.245458 -1.432839 13 1 0 -2.618050 -1.249927 -1.430136 14 1 0 -0.942828 2.430338 0.008094 15 1 0 -0.940923 -2.430496 0.013256 16 1 0 0.365018 -1.418188 -1.747282 17 1 0 0.365918 1.416685 -1.749052 18 1 0 2.226521 0.000588 1.446433 19 1 0 3.406629 0.000051 0.007332 20 1 0 -1.420857 1.144685 2.195209 21 1 0 0.287667 1.161863 1.735904 22 1 0 -1.421569 -1.139766 2.196934 23 1 0 0.287483 -1.157817 1.739596 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8999415 1.0953194 1.0206469 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.2191391030 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\EXERCUSE 2\exoTS3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.001546 0.001594 0.000397 Ang= -0.26 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.545655241729E-02 A.U. after 16 cycles NFock= 15 Conv=0.33D-08 -V/T= 0.9999 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 0.002209783 -0.000121596 0.000483259 2 6 -0.000114897 0.000016528 -0.000191817 3 6 -0.000713595 0.001965012 0.000780873 4 6 -0.000122370 0.000019759 -0.000227225 5 6 -0.000675186 -0.001953527 0.000769646 6 6 0.002164961 0.000071372 0.000458137 7 6 -0.001505362 -0.001801753 -0.001142346 8 6 -0.001577106 0.001800529 -0.001062584 9 8 0.000327295 -0.000035621 -0.000057582 10 8 0.000337153 0.000017139 -0.000040211 11 6 0.000022120 -0.000001567 0.000045853 12 1 -0.000111347 -0.000000669 -0.000104819 13 1 -0.000112482 -0.000002184 -0.000107872 14 1 -0.000131590 0.000097440 -0.000103697 15 1 -0.000144326 -0.000110990 -0.000107331 16 1 0.000039517 0.000042214 0.000283467 17 1 0.000086689 -0.000002224 0.000292407 18 1 0.000015809 0.000002331 -0.000005113 19 1 -0.000014865 -0.000002129 0.000015685 20 1 0.000024703 -0.000009530 -0.000033725 21 1 -0.000014702 -0.000017369 0.000055031 22 1 0.000014673 0.000014627 -0.000027779 23 1 -0.000004875 0.000012207 0.000027743 ------------------------------------------------------------------- Cartesian Forces: Max 0.002209783 RMS 0.000704190 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001303211 RMS 0.000236534 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.07815 0.00178 0.00325 0.00388 0.00465 Eigenvalues --- 0.00861 0.00924 0.01039 0.01207 0.01452 Eigenvalues --- 0.01487 0.01586 0.01844 0.01905 0.02072 Eigenvalues --- 0.02465 0.02498 0.02693 0.02780 0.02905 Eigenvalues --- 0.03805 0.04275 0.04586 0.04791 0.04974 Eigenvalues --- 0.05221 0.05271 0.05385 0.05718 0.06504 Eigenvalues --- 0.07495 0.07677 0.08077 0.08242 0.09815 Eigenvalues --- 0.10183 0.10209 0.10569 0.12899 0.17354 Eigenvalues --- 0.21253 0.22566 0.22942 0.23503 0.23960 Eigenvalues --- 0.24355 0.24934 0.25114 0.26334 0.26498 Eigenvalues --- 0.26767 0.27049 0.27719 0.29028 0.30784 Eigenvalues --- 0.31280 0.32338 0.34417 0.35712 0.41278 Eigenvalues --- 0.51780 0.53425 0.60954 Eigenvectors required to have negative eigenvalues: R3 R16 D76 D74 D75 1 0.50461 0.46675 -0.21719 0.19531 -0.19251 D80 D71 D86 D85 R18 1 0.18211 0.18107 -0.16433 -0.15425 0.14826 RFO step: Lambda0=6.832835837D-05 Lambda=-2.33013978D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00287911 RMS(Int)= 0.00000643 Iteration 2 RMS(Cart)= 0.00000573 RMS(Int)= 0.00000346 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000346 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84871 -0.00017 0.00000 -0.00001 0.00000 2.84870 R2 2.62658 -0.00124 0.00000 0.00129 0.00129 2.62787 R3 4.06485 0.00109 0.00000 -0.01242 -0.01242 4.05243 R4 2.05908 -0.00008 0.00000 -0.00005 -0.00005 2.05904 R5 4.46028 0.00035 0.00000 0.00232 0.00232 4.46260 R6 2.91195 0.00003 0.00000 0.00004 0.00004 2.91199 R7 2.09787 0.00000 0.00000 -0.00003 -0.00003 2.09784 R8 2.09500 0.00002 0.00000 -0.00007 -0.00007 2.09493 R9 2.65810 0.00130 0.00000 -0.00045 -0.00045 2.65766 R10 2.05111 0.00001 0.00000 -0.00010 -0.00010 2.05101 R11 2.84859 -0.00017 0.00000 0.00007 0.00007 2.84867 R12 2.09780 0.00000 0.00000 0.00002 0.00002 2.09782 R13 2.09501 0.00005 0.00000 -0.00007 -0.00006 2.09495 R14 2.62647 -0.00123 0.00000 0.00133 0.00133 2.62780 R15 2.05113 0.00001 0.00000 -0.00011 -0.00011 2.05102 R16 4.06562 0.00099 0.00000 -0.01241 -0.01241 4.05321 R17 2.05907 -0.00007 0.00000 -0.00005 -0.00005 2.05902 R18 4.46128 0.00038 0.00000 0.00171 0.00170 4.46298 R19 2.64568 -0.00113 0.00000 0.00143 0.00142 2.64711 R20 2.66891 -0.00022 0.00000 0.00015 0.00016 2.66906 R21 2.02853 -0.00024 0.00000 -0.00005 -0.00005 2.02848 R22 2.66907 -0.00017 0.00000 -0.00007 -0.00007 2.66900 R23 2.02854 -0.00027 0.00000 -0.00008 -0.00008 2.02846 R24 2.74467 -0.00012 0.00000 -0.00009 -0.00009 2.74458 R25 4.52569 0.00015 0.00000 0.00368 0.00369 4.52938 R26 2.74469 -0.00013 0.00000 -0.00012 -0.00012 2.74458 R27 2.07405 0.00000 0.00000 0.00005 0.00005 2.07410 R28 2.07531 0.00001 0.00000 -0.00002 -0.00002 2.07529 A1 2.09900 0.00010 0.00000 -0.00134 -0.00136 2.09765 A2 1.69301 -0.00006 0.00000 0.00421 0.00422 1.69723 A3 2.00340 0.00002 0.00000 0.00022 0.00023 2.00363 A4 2.14199 -0.00020 0.00000 0.00388 0.00387 2.14586 A5 1.66717 -0.00004 0.00000 0.00171 0.00171 1.66888 A6 2.10680 -0.00007 0.00000 -0.00040 -0.00040 2.10639 A7 1.54089 0.00004 0.00000 0.00218 0.00219 1.54308 A8 1.71318 -0.00002 0.00000 -0.00220 -0.00221 1.71097 A9 1.38930 -0.00001 0.00000 -0.00262 -0.00262 1.38667 A10 1.96992 -0.00005 0.00000 -0.00102 -0.00102 1.96890 A11 1.88348 -0.00001 0.00000 0.00024 0.00024 1.88373 A12 1.91788 0.00002 0.00000 0.00029 0.00029 1.91818 A13 1.91218 0.00005 0.00000 0.00011 0.00011 1.91229 A14 1.92968 -0.00001 0.00000 0.00046 0.00047 1.93014 A15 1.84599 -0.00001 0.00000 -0.00004 -0.00004 1.84596 A16 2.05965 -0.00004 0.00000 -0.00114 -0.00114 2.05851 A17 2.11454 0.00000 0.00000 0.00004 0.00004 2.11458 A18 2.09623 0.00002 0.00000 0.00070 0.00070 2.09693 A19 1.96967 0.00005 0.00000 -0.00081 -0.00081 1.96886 A20 1.91237 0.00001 0.00000 -0.00004 -0.00004 1.91233 A21 1.92967 -0.00002 0.00000 0.00047 0.00047 1.93013 A22 1.88382 -0.00005 0.00000 -0.00002 -0.00002 1.88381 A23 1.91762 -0.00003 0.00000 0.00045 0.00046 1.91808 A24 1.84601 0.00003 0.00000 -0.00002 -0.00002 1.84599 A25 2.05979 -0.00007 0.00000 -0.00124 -0.00125 2.05855 A26 2.09614 0.00004 0.00000 0.00077 0.00077 2.09691 A27 2.11451 0.00001 0.00000 0.00006 0.00006 2.11457 A28 2.09939 0.00006 0.00000 -0.00159 -0.00160 2.09779 A29 1.69242 -0.00008 0.00000 0.00447 0.00448 1.69690 A30 2.00336 0.00005 0.00000 0.00029 0.00029 2.00365 A31 2.14096 -0.00019 0.00000 0.00443 0.00443 2.14539 A32 1.66728 0.00000 0.00000 0.00155 0.00155 1.66883 A33 2.10675 -0.00006 0.00000 -0.00035 -0.00035 2.10640 A34 1.54184 0.00004 0.00000 0.00142 0.00142 1.54326 A35 1.71292 -0.00005 0.00000 -0.00197 -0.00197 1.71095 A36 1.38848 0.00000 0.00000 -0.00195 -0.00195 1.38652 A37 1.88091 0.00007 0.00000 0.00006 0.00006 1.88097 A38 1.79299 -0.00019 0.00000 -0.00199 -0.00199 1.79100 A39 1.90652 0.00013 0.00000 -0.00050 -0.00051 1.90601 A40 2.30240 0.00025 0.00000 -0.00124 -0.00125 2.30115 A41 1.94264 -0.00019 0.00000 -0.00163 -0.00163 1.94100 A42 1.88053 0.00004 0.00000 0.00031 0.00030 1.88083 A43 1.79332 -0.00017 0.00000 -0.00235 -0.00236 1.79096 A44 1.90622 0.00015 0.00000 -0.00020 -0.00020 1.90602 A45 2.30311 0.00014 0.00000 -0.00178 -0.00180 2.30131 A46 1.94220 -0.00013 0.00000 -0.00117 -0.00117 1.94103 A47 1.87425 -0.00005 0.00000 0.00027 0.00027 1.87451 A48 1.58000 0.00009 0.00000 0.00254 0.00254 1.58254 A49 1.53091 0.00000 0.00000 -0.00321 -0.00320 1.52771 A50 1.87412 -0.00002 0.00000 0.00037 0.00037 1.87449 A51 1.86191 -0.00021 0.00000 -0.00009 -0.00009 1.86182 A52 1.89782 0.00001 0.00000 0.00003 0.00003 1.89785 A53 1.88854 0.00008 0.00000 0.00002 0.00002 1.88856 A54 1.89791 0.00005 0.00000 -0.00003 -0.00003 1.89788 A55 1.88844 0.00007 0.00000 0.00011 0.00011 1.88855 A56 2.02285 -0.00001 0.00000 -0.00004 -0.00004 2.02281 A57 1.88362 0.00010 0.00000 -0.00531 -0.00531 1.87832 D1 -0.58082 0.00002 0.00000 -0.00605 -0.00605 -0.58687 D2 1.53474 0.00004 0.00000 -0.00639 -0.00639 1.52835 D3 -2.74350 0.00004 0.00000 -0.00614 -0.00614 -2.74964 D4 1.17494 -0.00005 0.00000 -0.00175 -0.00175 1.17320 D5 -2.99268 -0.00003 0.00000 -0.00208 -0.00208 -2.99476 D6 -0.98773 -0.00003 0.00000 -0.00184 -0.00184 -0.98957 D7 2.96161 -0.00010 0.00000 -0.00207 -0.00207 2.95954 D8 -1.20601 -0.00007 0.00000 -0.00240 -0.00240 -1.20842 D9 0.79893 -0.00007 0.00000 -0.00216 -0.00216 0.79677 D10 1.33035 0.00000 0.00000 -0.00078 -0.00077 1.32958 D11 -2.83727 0.00003 0.00000 -0.00111 -0.00111 -2.83838 D12 -0.83232 0.00002 0.00000 -0.00087 -0.00086 -0.83319 D13 0.60948 -0.00004 0.00000 0.00646 0.00646 0.61594 D14 -2.70297 -0.00014 0.00000 0.00390 0.00390 -2.69907 D15 -1.16085 0.00004 0.00000 0.00074 0.00073 -1.16012 D16 1.80988 -0.00006 0.00000 -0.00182 -0.00182 1.80805 D17 -2.95679 0.00010 0.00000 0.00236 0.00236 -2.95443 D18 0.01394 0.00001 0.00000 -0.00019 -0.00019 0.01375 D19 -1.61582 0.00013 0.00000 0.00069 0.00070 -1.61512 D20 1.35491 0.00003 0.00000 -0.00186 -0.00186 1.35305 D21 -1.10306 -0.00002 0.00000 0.00040 0.00040 -1.10265 D22 0.90899 0.00006 0.00000 -0.00105 -0.00106 0.90793 D23 1.01695 0.00006 0.00000 0.00017 0.00017 1.01712 D24 3.02899 0.00014 0.00000 -0.00129 -0.00129 3.02771 D25 -3.13426 -0.00002 0.00000 -0.00030 -0.00030 -3.13456 D26 -1.12222 0.00006 0.00000 -0.00176 -0.00176 -1.12398 D27 0.00070 0.00001 0.00000 -0.00040 -0.00040 0.00030 D28 2.10030 -0.00001 0.00000 -0.00098 -0.00098 2.09932 D29 -2.15494 0.00003 0.00000 -0.00076 -0.00076 -2.15570 D30 -2.09850 0.00002 0.00000 -0.00012 -0.00011 -2.09861 D31 0.00110 0.00000 0.00000 -0.00069 -0.00069 0.00040 D32 2.02905 0.00003 0.00000 -0.00048 -0.00048 2.02858 D33 2.15687 0.00000 0.00000 -0.00041 -0.00041 2.15646 D34 -2.02672 -0.00002 0.00000 -0.00099 -0.00099 -2.02771 D35 0.00123 0.00002 0.00000 -0.00077 -0.00077 0.00046 D36 -0.00024 0.00002 0.00000 0.00015 0.00015 -0.00009 D37 2.97250 -0.00008 0.00000 -0.00255 -0.00255 2.96995 D38 -2.97283 0.00011 0.00000 0.00274 0.00274 -2.97009 D39 -0.00009 0.00001 0.00000 0.00004 0.00004 -0.00005 D40 0.57964 -0.00004 0.00000 0.00673 0.00673 0.58637 D41 -1.17598 -0.00001 0.00000 0.00251 0.00251 -1.17346 D42 -2.96205 0.00007 0.00000 0.00243 0.00242 -2.95963 D43 -1.33239 0.00001 0.00000 0.00232 0.00232 -1.33008 D44 -1.53624 -0.00005 0.00000 0.00731 0.00730 -1.52893 D45 2.99133 -0.00002 0.00000 0.00309 0.00309 2.99442 D46 1.20526 0.00006 0.00000 0.00300 0.00300 1.20825 D47 2.83491 0.00000 0.00000 0.00289 0.00289 2.83780 D48 2.74193 -0.00005 0.00000 0.00710 0.00710 2.74903 D49 0.98631 -0.00001 0.00000 0.00288 0.00288 0.98920 D50 -0.79976 0.00007 0.00000 0.00280 0.00279 -0.79697 D51 0.82989 0.00000 0.00000 0.00269 0.00269 0.83258 D52 1.45155 -0.00003 0.00000 0.00179 0.00178 1.45333 D53 -0.73387 -0.00007 0.00000 0.00216 0.00217 -0.73170 D54 -2.76283 -0.00001 0.00000 0.00197 0.00197 -2.76086 D55 -0.60887 0.00005 0.00000 -0.00681 -0.00680 -0.61567 D56 1.16092 -0.00002 0.00000 -0.00093 -0.00092 1.15999 D57 2.95661 -0.00009 0.00000 -0.00236 -0.00236 2.95424 D58 1.61601 -0.00013 0.00000 -0.00100 -0.00100 1.61501 D59 2.70344 0.00015 0.00000 -0.00415 -0.00415 2.69929 D60 -1.80996 0.00008 0.00000 0.00173 0.00173 -1.80823 D61 -0.01427 0.00000 0.00000 0.00029 0.00029 -0.01398 D62 -1.35487 -0.00003 0.00000 0.00166 0.00165 -1.35322 D63 1.10451 0.00000 0.00000 -0.00136 -0.00137 1.10314 D64 -0.90720 -0.00011 0.00000 -0.00018 -0.00018 -0.90738 D65 -1.01580 -0.00004 0.00000 -0.00089 -0.00090 -1.01670 D66 -3.02751 -0.00015 0.00000 0.00029 0.00028 -3.02723 D67 3.13548 0.00003 0.00000 -0.00049 -0.00049 3.13499 D68 1.12378 -0.00008 0.00000 0.00069 0.00069 1.12447 D69 -0.00065 -0.00001 0.00000 0.00041 0.00041 -0.00024 D70 1.93515 -0.00012 0.00000 -0.00226 -0.00227 1.93289 D71 -1.79766 0.00018 0.00000 -0.00897 -0.00897 -1.80663 D72 -1.93640 0.00011 0.00000 0.00293 0.00293 -1.93347 D73 -0.00060 0.00001 0.00000 0.00025 0.00025 -0.00034 D74 2.54978 0.00031 0.00000 -0.00645 -0.00645 2.54333 D75 1.79612 -0.00021 0.00000 0.01031 0.01031 1.80644 D76 -2.55126 -0.00032 0.00000 0.00764 0.00764 -2.54363 D77 -0.00089 -0.00002 0.00000 0.00093 0.00094 0.00004 D78 -1.95880 -0.00008 0.00000 0.00240 0.00240 -1.95640 D79 0.03466 -0.00004 0.00000 0.00130 0.00130 0.03596 D80 2.71511 0.00035 0.00000 -0.00441 -0.00441 2.71070 D81 1.95935 0.00005 0.00000 -0.00257 -0.00257 1.95677 D82 0.42747 0.00002 0.00000 -0.00001 -0.00001 0.42745 D83 -0.03371 0.00003 0.00000 -0.00170 -0.00170 -0.03541 D84 -1.56559 0.00000 0.00000 0.00086 0.00086 -1.56473 D85 -2.71434 -0.00028 0.00000 0.00383 0.00383 -2.71051 D86 2.03696 -0.00031 0.00000 0.00640 0.00640 2.04335 D87 0.05390 -0.00006 0.00000 0.00245 0.00245 0.05636 D88 -1.99020 -0.00001 0.00000 0.00252 0.00252 -1.98768 D89 2.08227 -0.00006 0.00000 0.00254 0.00254 2.08482 D90 1.62185 0.00003 0.00000 0.00410 0.00410 1.62595 D91 -0.42224 0.00009 0.00000 0.00417 0.00417 -0.41808 D92 -2.63296 0.00004 0.00000 0.00419 0.00419 -2.62877 D93 0.04219 -0.00014 0.00000 -0.00007 -0.00007 0.04212 D94 -1.83194 -0.00008 0.00000 -0.00025 -0.00024 -1.83218 D95 -0.05425 0.00007 0.00000 -0.00231 -0.00231 -0.05656 D96 1.98979 -0.00001 0.00000 -0.00233 -0.00234 1.98746 D97 -2.08269 0.00005 0.00000 -0.00233 -0.00233 -2.08503 Item Value Threshold Converged? Maximum Force 0.001303 0.000450 NO RMS Force 0.000237 0.000300 YES Maximum Displacement 0.014585 0.001800 NO RMS Displacement 0.002880 0.001200 NO Predicted change in Energy= 2.253536D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.447677 0.734410 -0.007961 2 6 0 0.050044 0.150806 1.323862 3 6 0 1.380825 0.082276 -0.806553 4 6 0 0.049852 -1.390152 1.324725 5 6 0 1.380794 -1.324095 -0.805732 6 6 0 0.447738 -1.975287 -0.006329 7 6 0 -1.269129 0.079537 -1.113582 8 6 0 -1.269441 -1.321251 -1.112661 9 8 0 -2.342248 -1.785134 -0.319756 10 8 0 -2.342028 0.544940 -0.321636 11 6 0 -3.009190 -0.619585 0.233473 12 1 0 1.978998 -1.869569 -1.528644 13 1 0 1.979073 0.626898 -1.530061 14 1 0 0.288778 -3.049193 -0.099364 15 1 0 0.288860 1.808248 -0.102121 16 1 0 -1.004952 0.795099 -1.868849 17 1 0 -1.005593 -2.038044 -1.866857 18 1 0 -2.872232 -0.618736 1.322459 19 1 0 -4.049227 -0.619766 -0.119171 20 1 0 0.764424 -1.761628 2.088766 21 1 0 -0.943236 -1.779703 1.626421 22 1 0 0.765032 0.522921 2.087213 23 1 0 -0.942793 0.540946 1.625575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507468 0.000000 3 C 1.390608 2.512836 0.000000 4 C 2.539308 1.540958 2.912367 0.000000 5 C 2.396787 2.912284 1.406371 2.512890 0.000000 6 C 2.709698 2.539260 2.396785 1.507449 1.390572 7 C 2.144453 2.772441 2.667682 3.137681 3.014473 8 C 2.897344 3.137617 3.014548 2.772388 2.667951 9 O 3.772135 3.488897 4.193503 2.929586 3.782827 10 O 2.813672 2.930020 3.782702 3.489438 4.193692 11 C 3.720420 3.337868 4.565796 3.338015 4.565987 12 H 3.382030 3.992439 2.165393 3.477522 1.085353 13 H 2.161833 3.477456 1.085347 3.992517 2.165402 14 H 3.788042 3.510351 3.390986 2.199440 2.160422 15 H 1.089594 2.199449 2.160460 3.510381 3.391011 16 H 2.361507 3.423673 2.707124 4.010842 3.363479 17 H 3.640602 4.010750 3.363776 3.423437 2.707499 18 H 3.823980 3.021902 4.807557 3.022196 4.807803 19 H 4.697692 4.413632 5.518226 4.413704 5.518386 20 H 3.275180 2.180096 3.487522 1.110120 2.991566 21 H 3.305542 2.192033 3.845463 1.108600 3.394711 22 H 2.129601 1.110127 2.991196 2.180073 3.487085 23 H 2.153898 1.108587 3.394823 2.192030 3.845606 6 7 8 9 10 6 C 0.000000 7 C 2.897576 0.000000 8 C 2.144864 1.400788 0.000000 9 O 2.813969 2.293194 1.412374 0.000000 10 O 3.772766 1.412407 2.293215 2.330074 0.000000 11 C 3.720992 2.308926 2.308925 1.452369 1.452367 12 H 2.161799 3.810724 3.320550 4.487951 5.094898 13 H 3.382029 3.320223 3.810821 5.094758 4.487642 14 H 1.089587 3.639322 2.537834 2.927237 4.459634 15 H 3.788081 2.537484 3.639129 4.458978 2.926723 16 H 3.640650 1.073428 2.262899 3.293274 2.060150 17 H 2.361710 2.262967 1.073414 2.060129 3.293262 18 H 3.824672 2.998637 2.998713 2.082844 2.082860 19 H 4.698177 3.034275 3.034191 2.076558 2.076550 20 H 2.129639 4.216665 3.818335 3.931023 4.558546 21 H 2.153818 3.327250 2.796276 2.396846 3.339986 22 H 3.274849 3.818310 4.216545 4.558049 3.931521 23 H 3.305770 2.796851 3.327524 3.339676 2.397812 11 12 13 14 15 11 C 0.000000 12 H 5.435948 0.000000 13 H 5.435673 2.496468 0.000000 14 H 4.109789 2.508226 4.291578 0.000000 15 H 4.109031 4.291604 2.508270 4.857442 0.000000 16 H 3.230798 4.014991 3.007903 4.425313 2.412830 17 H 3.230760 3.008413 4.015418 2.412850 4.425365 18 H 1.097565 5.764356 5.763996 4.233284 4.232279 19 H 1.098196 6.315704 6.315473 4.972001 4.971373 20 H 4.357354 3.817394 4.502926 2.583018 4.215467 21 H 2.748517 4.301390 4.928996 2.471396 4.168850 22 H 4.357341 4.502460 3.816986 4.215204 2.583019 23 H 2.748595 4.929152 4.301480 4.169087 2.471428 16 17 18 19 20 16 H 0.000000 17 H 2.833144 0.000000 18 H 3.958549 3.958600 0.000000 19 H 3.785608 3.785450 1.861079 0.000000 20 H 5.032918 4.342386 3.888277 5.417571 0.000000 21 H 4.341696 3.503372 2.271842 3.746962 1.769235 22 H 4.342505 5.032725 3.888177 5.417652 2.284550 23 H 3.504205 4.341913 2.271449 3.747175 2.903616 21 22 23 21 H 0.000000 22 H 2.903892 0.000000 23 H 2.320650 1.769209 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 -1.093866 -1.354857 0.101724 2 6 0 -0.703017 -0.769705 1.434877 3 6 0 -2.023178 -0.703821 -0.702220 4 6 0 -0.703199 0.771252 1.434061 5 6 0 -2.023489 0.702550 -0.702930 6 6 0 -1.094585 1.354841 0.100404 7 6 0 0.628273 -0.700766 -0.996038 8 6 0 0.628245 0.700022 -0.996642 9 8 0 1.696974 1.165030 -0.198905 10 8 0 1.697323 -1.165044 -0.198247 11 6 0 2.361429 0.000249 0.358911 12 1 0 -2.618212 1.247090 -1.429409 13 1 0 -2.617682 -1.249377 -1.428107 14 1 0 -0.935420 2.428684 0.006991 15 1 0 -0.934325 -2.428757 0.009527 16 1 0 0.368036 -1.417215 -1.751832 17 1 0 0.367987 1.415928 -1.752924 18 1 0 2.219045 0.000551 1.447202 19 1 0 3.403212 0.000301 0.011457 20 1 0 -1.421660 1.143384 2.194126 21 1 0 0.288279 1.161375 1.740279 22 1 0 -1.421712 -1.141165 2.195059 23 1 0 0.288397 -1.159274 1.741959 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8999740 1.0978479 1.0232279 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.3662678065 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\EXERCUSE 2\exoTS3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000215 -0.000154 0.000011 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.543300757772E-02 A.U. after 14 cycles NFock= 13 Conv=0.62D-08 -V/T= 0.9999 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 0.000064061 0.000013281 0.000044596 2 6 -0.000003372 0.000005434 -0.000019077 3 6 0.000006291 0.000031111 0.000006650 4 6 -0.000005548 -0.000001879 -0.000026303 5 6 0.000014766 -0.000024173 0.000000874 6 6 0.000048808 -0.000023818 0.000044181 7 6 -0.000063446 -0.000019039 -0.000028730 8 6 -0.000055558 0.000023744 -0.000019362 9 8 -0.000009740 -0.000006202 -0.000015582 10 8 0.000005256 -0.000004157 -0.000008799 11 6 -0.000004025 0.000004035 0.000009727 12 1 -0.000002606 -0.000000428 -0.000003006 13 1 -0.000003382 0.000000522 -0.000003487 14 1 -0.000003043 0.000005052 -0.000001638 15 1 -0.000005345 -0.000007912 -0.000003907 16 1 0.000002763 0.000005816 0.000007835 17 1 0.000012942 -0.000002375 0.000011521 18 1 0.000002408 -0.000000338 -0.000001558 19 1 -0.000000913 0.000000951 0.000001494 20 1 0.000001164 0.000000175 -0.000003407 21 1 -0.000000376 -0.000000766 0.000009068 22 1 0.000000848 0.000000607 -0.000001977 23 1 -0.000001951 0.000000362 0.000000889 ------------------------------------------------------------------- Cartesian Forces: Max 0.000064061 RMS 0.000018932 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000044391 RMS 0.000006699 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.07609 0.00173 0.00318 0.00361 0.00462 Eigenvalues --- 0.00861 0.00923 0.01043 0.01206 0.01337 Eigenvalues --- 0.01507 0.01595 0.01839 0.01904 0.02072 Eigenvalues --- 0.02468 0.02506 0.02689 0.02782 0.02908 Eigenvalues --- 0.03777 0.04217 0.04586 0.04781 0.04974 Eigenvalues --- 0.05221 0.05271 0.05381 0.05726 0.06504 Eigenvalues --- 0.07502 0.07679 0.08076 0.08242 0.09817 Eigenvalues --- 0.10184 0.10219 0.10569 0.12898 0.17373 Eigenvalues --- 0.21251 0.22566 0.22949 0.23501 0.23966 Eigenvalues --- 0.24360 0.24934 0.25114 0.26336 0.26500 Eigenvalues --- 0.26768 0.27053 0.27719 0.29036 0.30783 Eigenvalues --- 0.31288 0.32339 0.34436 0.35866 0.41325 Eigenvalues --- 0.51782 0.53423 0.61113 Eigenvectors required to have negative eigenvalues: R3 R16 D76 D74 D75 1 0.50724 0.46953 -0.21305 0.19077 -0.18859 D80 D71 R18 D86 D85 1 0.18046 0.17678 0.15942 -0.15925 -0.15286 RFO step: Lambda0=6.835931426D-08 Lambda=-6.36001380D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00018284 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84870 -0.00002 0.00000 -0.00005 -0.00005 2.84865 R2 2.62787 0.00000 0.00000 0.00011 0.00011 2.62798 R3 4.05243 0.00004 0.00000 -0.00029 -0.00029 4.05214 R4 2.05904 -0.00001 0.00000 -0.00002 -0.00002 2.05901 R5 4.46260 0.00001 0.00000 -0.00013 -0.00013 4.46247 R6 2.91199 0.00001 0.00000 0.00002 0.00002 2.91201 R7 2.09784 0.00000 0.00000 0.00001 0.00001 2.09784 R8 2.09493 0.00000 0.00000 0.00000 0.00000 2.09493 R9 2.65766 0.00003 0.00000 -0.00006 -0.00006 2.65759 R10 2.05101 0.00000 0.00000 0.00000 0.00000 2.05101 R11 2.84867 -0.00002 0.00000 -0.00004 -0.00004 2.84863 R12 2.09782 0.00000 0.00000 0.00002 0.00002 2.09784 R13 2.09495 0.00001 0.00000 -0.00001 -0.00001 2.09494 R14 2.62780 0.00001 0.00000 0.00014 0.00014 2.62794 R15 2.05102 0.00000 0.00000 -0.00001 -0.00001 2.05101 R16 4.05321 0.00004 0.00000 -0.00043 -0.00043 4.05278 R17 2.05902 0.00000 0.00000 -0.00002 -0.00002 2.05900 R18 4.46298 0.00001 0.00000 -0.00035 -0.00035 4.46263 R19 2.64711 0.00000 0.00000 0.00011 0.00011 2.64722 R20 2.66906 -0.00001 0.00000 -0.00002 -0.00002 2.66904 R21 2.02848 0.00000 0.00000 0.00001 0.00001 2.02849 R22 2.66900 0.00000 0.00000 -0.00001 -0.00001 2.66899 R23 2.02846 0.00000 0.00000 0.00001 0.00001 2.02847 R24 2.74458 0.00000 0.00000 0.00001 0.00001 2.74459 R25 4.52938 0.00001 0.00000 0.00137 0.00137 4.53076 R26 2.74458 0.00000 0.00000 -0.00001 -0.00001 2.74457 R27 2.07410 0.00000 0.00000 0.00000 0.00000 2.07410 R28 2.07529 0.00000 0.00000 -0.00001 -0.00001 2.07528 A1 2.09765 0.00000 0.00000 -0.00006 -0.00006 2.09759 A2 1.69723 -0.00001 0.00000 -0.00002 -0.00002 1.69721 A3 2.00363 0.00000 0.00000 0.00005 0.00005 2.00368 A4 2.14586 -0.00001 0.00000 -0.00003 -0.00003 2.14582 A5 1.66888 0.00001 0.00000 0.00026 0.00026 1.66914 A6 2.10639 0.00000 0.00000 -0.00003 -0.00003 2.10636 A7 1.54308 0.00001 0.00000 0.00031 0.00031 1.54340 A8 1.71097 0.00000 0.00000 -0.00015 -0.00015 1.71082 A9 1.38667 0.00000 0.00000 -0.00022 -0.00022 1.38645 A10 1.96890 0.00000 0.00000 -0.00004 -0.00004 1.96885 A11 1.88373 0.00000 0.00000 0.00000 0.00000 1.88372 A12 1.91818 0.00000 0.00000 0.00004 0.00004 1.91822 A13 1.91229 0.00000 0.00000 -0.00003 -0.00003 1.91226 A14 1.93014 0.00000 0.00000 0.00003 0.00003 1.93018 A15 1.84596 0.00000 0.00000 0.00000 0.00000 1.84596 A16 2.05851 0.00000 0.00000 -0.00004 -0.00004 2.05847 A17 2.11458 0.00000 0.00000 -0.00003 -0.00003 2.11455 A18 2.09693 0.00000 0.00000 0.00005 0.00005 2.09699 A19 1.96886 0.00000 0.00000 -0.00001 -0.00001 1.96885 A20 1.91233 0.00000 0.00000 -0.00006 -0.00006 1.91227 A21 1.93013 0.00000 0.00000 0.00004 0.00004 1.93017 A22 1.88381 0.00000 0.00000 -0.00006 -0.00006 1.88375 A23 1.91808 0.00000 0.00000 0.00012 0.00012 1.91820 A24 1.84599 0.00000 0.00000 -0.00003 -0.00003 1.84596 A25 2.05855 0.00000 0.00000 -0.00005 -0.00005 2.05849 A26 2.09691 0.00000 0.00000 0.00006 0.00006 2.09697 A27 2.11457 0.00000 0.00000 -0.00003 -0.00003 2.11455 A28 2.09779 0.00000 0.00000 -0.00012 -0.00012 2.09767 A29 1.69690 -0.00001 0.00000 0.00009 0.00009 1.69699 A30 2.00365 0.00000 0.00000 0.00004 0.00004 2.00370 A31 2.14539 -0.00001 0.00000 0.00017 0.00017 2.14556 A32 1.66883 0.00001 0.00000 0.00023 0.00023 1.66905 A33 2.10640 0.00000 0.00000 -0.00002 -0.00002 2.10637 A34 1.54326 0.00001 0.00000 0.00012 0.00012 1.54338 A35 1.71095 0.00000 0.00000 -0.00008 -0.00008 1.71087 A36 1.38652 0.00000 0.00000 -0.00004 -0.00004 1.38648 A37 1.88097 0.00000 0.00000 -0.00003 -0.00003 1.88093 A38 1.79100 0.00000 0.00000 0.00028 0.00028 1.79128 A39 1.90601 0.00000 0.00000 -0.00004 -0.00004 1.90597 A40 2.30115 0.00001 0.00000 -0.00002 -0.00002 2.30112 A41 1.94100 0.00000 0.00000 -0.00009 -0.00009 1.94091 A42 1.88083 0.00000 0.00000 0.00002 0.00002 1.88085 A43 1.79096 0.00000 0.00000 0.00030 0.00030 1.79126 A44 1.90602 0.00000 0.00000 -0.00002 -0.00002 1.90600 A45 2.30131 0.00000 0.00000 -0.00009 -0.00009 2.30122 A46 1.94103 0.00000 0.00000 -0.00005 -0.00005 1.94097 A47 1.87451 0.00000 0.00000 0.00001 0.00001 1.87452 A48 1.58254 -0.00001 0.00000 -0.00035 -0.00035 1.58219 A49 1.52771 0.00000 0.00000 -0.00045 -0.00045 1.52726 A50 1.87449 0.00000 0.00000 0.00003 0.00003 1.87452 A51 1.86182 0.00000 0.00000 -0.00003 -0.00003 1.86179 A52 1.89785 0.00000 0.00000 0.00001 0.00001 1.89786 A53 1.88856 0.00000 0.00000 -0.00001 -0.00001 1.88855 A54 1.89788 0.00000 0.00000 0.00000 0.00000 1.89788 A55 1.88855 0.00000 0.00000 0.00001 0.00001 1.88856 A56 2.02281 0.00000 0.00000 0.00002 0.00002 2.02283 A57 1.87832 0.00001 0.00000 -0.00030 -0.00030 1.87801 D1 -0.58687 0.00000 0.00000 -0.00022 -0.00022 -0.58709 D2 1.52835 0.00000 0.00000 -0.00029 -0.00029 1.52806 D3 -2.74964 0.00000 0.00000 -0.00026 -0.00026 -2.74991 D4 1.17320 0.00000 0.00000 0.00006 0.00006 1.17326 D5 -2.99476 0.00000 0.00000 -0.00001 -0.00001 -2.99477 D6 -0.98957 0.00000 0.00000 0.00002 0.00002 -0.98956 D7 2.95954 0.00000 0.00000 -0.00011 -0.00011 2.95944 D8 -1.20842 0.00000 0.00000 -0.00018 -0.00018 -1.20859 D9 0.79677 0.00000 0.00000 -0.00015 -0.00015 0.79662 D10 1.32958 0.00000 0.00000 0.00016 0.00016 1.32974 D11 -2.83838 0.00000 0.00000 0.00009 0.00009 -2.83829 D12 -0.83319 0.00000 0.00000 0.00011 0.00011 -0.83308 D13 0.61594 0.00000 0.00000 0.00024 0.00024 0.61618 D14 -2.69907 -0.00001 0.00000 0.00015 0.00015 -2.69892 D15 -1.16012 0.00000 0.00000 0.00012 0.00012 -1.16000 D16 1.80805 0.00000 0.00000 0.00002 0.00002 1.80808 D17 -2.95443 0.00000 0.00000 0.00014 0.00014 -2.95429 D18 0.01375 0.00000 0.00000 0.00004 0.00004 0.01379 D19 -1.61512 0.00000 0.00000 0.00008 0.00008 -1.61504 D20 1.35305 0.00000 0.00000 -0.00001 -0.00001 1.35304 D21 -1.10265 0.00000 0.00000 -0.00018 -0.00018 -1.10283 D22 0.90793 0.00000 0.00000 -0.00012 -0.00012 0.90782 D23 1.01712 0.00000 0.00000 -0.00020 -0.00020 1.01693 D24 3.02771 0.00000 0.00000 -0.00013 -0.00013 3.02758 D25 -3.13456 0.00000 0.00000 -0.00020 -0.00020 -3.13476 D26 -1.12398 0.00000 0.00000 -0.00013 -0.00013 -1.12411 D27 0.00030 0.00000 0.00000 -0.00008 -0.00008 0.00022 D28 2.09932 0.00000 0.00000 -0.00020 -0.00020 2.09911 D29 -2.15570 0.00000 0.00000 -0.00026 -0.00026 -2.15596 D30 -2.09861 0.00000 0.00000 -0.00002 -0.00002 -2.09864 D31 0.00040 0.00000 0.00000 -0.00015 -0.00015 0.00026 D32 2.02858 0.00000 0.00000 -0.00021 -0.00021 2.02837 D33 2.15646 0.00000 0.00000 -0.00003 -0.00003 2.15643 D34 -2.02771 0.00000 0.00000 -0.00015 -0.00015 -2.02786 D35 0.00046 0.00000 0.00000 -0.00021 -0.00021 0.00025 D36 -0.00009 0.00000 0.00000 0.00006 0.00006 -0.00004 D37 2.96995 0.00000 0.00000 -0.00006 -0.00006 2.96989 D38 -2.97009 0.00000 0.00000 0.00016 0.00016 -2.96993 D39 -0.00005 0.00000 0.00000 0.00004 0.00004 -0.00001 D40 0.58637 0.00000 0.00000 0.00036 0.00036 0.58673 D41 -1.17346 0.00000 0.00000 0.00006 0.00006 -1.17340 D42 -2.95963 0.00000 0.00000 0.00010 0.00010 -2.95952 D43 -1.33008 0.00000 0.00000 0.00016 0.00016 -1.32992 D44 -1.52893 0.00000 0.00000 0.00049 0.00049 -1.52845 D45 2.99442 0.00000 0.00000 0.00019 0.00019 2.99461 D46 1.20825 0.00000 0.00000 0.00023 0.00023 1.20848 D47 2.83780 0.00000 0.00000 0.00028 0.00028 2.83809 D48 2.74903 0.00000 0.00000 0.00049 0.00049 2.74952 D49 0.98920 0.00000 0.00000 0.00020 0.00020 0.98939 D50 -0.79697 0.00000 0.00000 0.00023 0.00023 -0.79673 D51 0.83258 0.00000 0.00000 0.00029 0.00029 0.83287 D52 1.45333 0.00000 0.00000 0.00015 0.00015 1.45349 D53 -0.73170 -0.00001 0.00000 0.00005 0.00005 -0.73165 D54 -2.76086 0.00000 0.00000 0.00008 0.00008 -2.76078 D55 -0.61567 0.00000 0.00000 -0.00035 -0.00035 -0.61603 D56 1.15999 0.00000 0.00000 -0.00013 -0.00013 1.15986 D57 2.95424 0.00000 0.00000 -0.00009 -0.00009 2.95415 D58 1.61501 0.00000 0.00000 -0.00012 -0.00012 1.61489 D59 2.69929 0.00001 0.00000 -0.00024 -0.00024 2.69905 D60 -1.80823 0.00000 0.00000 -0.00002 -0.00002 -1.80825 D61 -0.01398 0.00000 0.00000 0.00002 0.00002 -0.01396 D62 -1.35322 0.00000 0.00000 0.00000 0.00000 -1.35322 D63 1.10314 0.00000 0.00000 -0.00015 -0.00015 1.10299 D64 -0.90738 0.00000 0.00000 -0.00027 -0.00027 -0.90766 D65 -1.01670 0.00000 0.00000 -0.00009 -0.00009 -1.01679 D66 -3.02723 0.00000 0.00000 -0.00022 -0.00022 -3.02744 D67 3.13499 0.00000 0.00000 -0.00010 -0.00010 3.13489 D68 1.12447 0.00000 0.00000 -0.00023 -0.00023 1.12424 D69 -0.00024 0.00000 0.00000 0.00017 0.00017 -0.00007 D70 1.93289 0.00001 0.00000 0.00051 0.00051 1.93340 D71 -1.80663 0.00002 0.00000 0.00018 0.00018 -1.80645 D72 -1.93347 0.00000 0.00000 -0.00012 -0.00012 -1.93359 D73 -0.00034 0.00000 0.00000 0.00023 0.00023 -0.00012 D74 2.54333 0.00001 0.00000 -0.00011 -0.00011 2.54322 D75 1.80644 -0.00001 0.00000 0.00022 0.00022 1.80666 D76 -2.54363 -0.00001 0.00000 0.00057 0.00057 -2.54306 D77 0.00004 0.00000 0.00000 0.00024 0.00024 0.00028 D78 -1.95640 0.00000 0.00000 0.00018 0.00018 -1.95622 D79 0.03596 0.00000 0.00000 0.00026 0.00026 0.03622 D80 2.71070 0.00001 0.00000 0.00001 0.00001 2.71072 D81 1.95677 0.00000 0.00000 -0.00046 -0.00046 1.95631 D82 0.42745 0.00000 0.00000 0.00012 0.00012 0.42757 D83 -0.03541 0.00000 0.00000 -0.00062 -0.00062 -0.03603 D84 -1.56473 0.00000 0.00000 -0.00004 -0.00004 -1.56477 D85 -2.71051 -0.00001 0.00000 -0.00034 -0.00034 -2.71085 D86 2.04335 -0.00001 0.00000 0.00024 0.00024 2.04359 D87 0.05636 0.00000 0.00000 0.00076 0.00076 0.05712 D88 -1.98768 0.00000 0.00000 0.00078 0.00078 -1.98690 D89 2.08482 0.00000 0.00000 0.00075 0.00075 2.08557 D90 1.62595 0.00000 0.00000 0.00026 0.00026 1.62621 D91 -0.41808 0.00000 0.00000 0.00027 0.00027 -0.41780 D92 -2.62877 0.00000 0.00000 0.00025 0.00025 -2.62852 D93 0.04212 0.00000 0.00000 -0.00010 -0.00010 0.04202 D94 -1.83218 0.00000 0.00000 -0.00012 -0.00012 -1.83230 D95 -0.05656 0.00000 0.00000 -0.00063 -0.00063 -0.05719 D96 1.98746 0.00000 0.00000 -0.00064 -0.00064 1.98682 D97 -2.08503 0.00000 0.00000 -0.00061 -0.00061 -2.08564 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000885 0.001800 YES RMS Displacement 0.000183 0.001200 YES Predicted change in Energy= 2.379598D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5075 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3906 -DE/DX = 0.0 ! ! R3 R(1,7) 2.1445 -DE/DX = 0.0 ! ! R4 R(1,15) 1.0896 -DE/DX = 0.0 ! ! R5 R(1,16) 2.3615 -DE/DX = 0.0 ! ! R6 R(2,4) 1.541 -DE/DX = 0.0 ! ! R7 R(2,22) 1.1101 -DE/DX = 0.0 ! ! R8 R(2,23) 1.1086 -DE/DX = 0.0 ! ! R9 R(3,5) 1.4064 -DE/DX = 0.0 ! ! R10 R(3,13) 1.0853 -DE/DX = 0.0 ! ! R11 R(4,6) 1.5074 -DE/DX = 0.0 ! ! R12 R(4,20) 1.1101 -DE/DX = 0.0 ! ! R13 R(4,21) 1.1086 -DE/DX = 0.0 ! ! R14 R(5,6) 1.3906 -DE/DX = 0.0 ! ! R15 R(5,12) 1.0854 -DE/DX = 0.0 ! ! R16 R(6,8) 2.1449 -DE/DX = 0.0 ! ! R17 R(6,14) 1.0896 -DE/DX = 0.0 ! ! R18 R(6,17) 2.3617 -DE/DX = 0.0 ! ! R19 R(7,8) 1.4008 -DE/DX = 0.0 ! ! R20 R(7,10) 1.4124 -DE/DX = 0.0 ! ! R21 R(7,16) 1.0734 -DE/DX = 0.0 ! ! R22 R(8,9) 1.4124 -DE/DX = 0.0 ! ! R23 R(8,17) 1.0734 -DE/DX = 0.0 ! ! R24 R(9,11) 1.4524 -DE/DX = 0.0 ! ! R25 R(9,21) 2.3968 -DE/DX = 0.0 ! ! R26 R(10,11) 1.4524 -DE/DX = 0.0 ! ! R27 R(11,18) 1.0976 -DE/DX = 0.0 ! ! R28 R(11,19) 1.0982 -DE/DX = 0.0 ! ! A1 A(2,1,3) 120.1863 -DE/DX = 0.0 ! ! A2 A(2,1,7) 97.2443 -DE/DX = 0.0 ! ! A3 A(2,1,15) 114.7995 -DE/DX = 0.0 ! ! A4 A(2,1,16) 122.9486 -DE/DX = 0.0 ! ! A5 A(3,1,7) 95.6198 -DE/DX = 0.0 ! ! A6 A(3,1,15) 120.6875 -DE/DX = 0.0 ! ! A7 A(3,1,16) 88.4122 -DE/DX = 0.0 ! ! A8 A(7,1,15) 98.0316 -DE/DX = 0.0 ! ! A9 A(15,1,16) 79.4505 -DE/DX = 0.0 ! ! A10 A(1,2,4) 112.8096 -DE/DX = 0.0 ! ! A11 A(1,2,22) 107.9296 -DE/DX = 0.0 ! ! A12 A(1,2,23) 109.9035 -DE/DX = 0.0 ! ! A13 A(4,2,22) 109.5662 -DE/DX = 0.0 ! ! A14 A(4,2,23) 110.589 -DE/DX = 0.0 ! ! A15 A(22,2,23) 105.7656 -DE/DX = 0.0 ! ! A16 A(1,3,5) 117.9438 -DE/DX = 0.0 ! ! A17 A(1,3,13) 121.1565 -DE/DX = 0.0 ! ! A18 A(5,3,13) 120.1454 -DE/DX = 0.0 ! ! A19 A(2,4,6) 112.8074 -DE/DX = 0.0 ! ! A20 A(2,4,20) 109.5684 -DE/DX = 0.0 ! ! A21 A(2,4,21) 110.5885 -DE/DX = 0.0 ! ! A22 A(6,4,20) 107.9343 -DE/DX = 0.0 ! ! A23 A(6,4,21) 109.8978 -DE/DX = 0.0 ! ! A24 A(20,4,21) 105.7674 -DE/DX = 0.0 ! ! A25 A(3,5,6) 117.9461 -DE/DX = 0.0 ! ! A26 A(3,5,12) 120.1441 -DE/DX = 0.0 ! ! A27 A(6,5,12) 121.156 -DE/DX = 0.0 ! ! A28 A(4,6,5) 120.1944 -DE/DX = 0.0 ! ! A29 A(4,6,8) 97.2252 -DE/DX = 0.0 ! ! A30 A(4,6,14) 114.8007 -DE/DX = 0.0 ! ! A31 A(4,6,17) 122.9218 -DE/DX = 0.0 ! ! A32 A(5,6,8) 95.6167 -DE/DX = 0.0 ! ! A33 A(5,6,14) 120.6876 -DE/DX = 0.0 ! ! A34 A(5,6,17) 88.4226 -DE/DX = 0.0 ! ! A35 A(8,6,14) 98.0305 -DE/DX = 0.0 ! ! A36 A(14,6,17) 79.4418 -DE/DX = 0.0 ! ! A37 A(1,7,8) 107.7714 -DE/DX = 0.0 ! ! A38 A(1,7,10) 102.6168 -DE/DX = 0.0 ! ! A39 A(8,7,10) 109.2064 -DE/DX = 0.0 ! ! A40 A(8,7,16) 131.8461 -DE/DX = 0.0 ! ! A41 A(10,7,16) 111.2112 -DE/DX = 0.0 ! ! A42 A(6,8,7) 107.7637 -DE/DX = 0.0 ! ! A43 A(6,8,9) 102.6147 -DE/DX = 0.0 ! ! A44 A(7,8,9) 109.2069 -DE/DX = 0.0 ! ! A45 A(7,8,17) 131.8553 -DE/DX = 0.0 ! ! A46 A(9,8,17) 111.2126 -DE/DX = 0.0 ! ! A47 A(8,9,11) 107.4018 -DE/DX = 0.0 ! ! A48 A(8,9,21) 90.6727 -DE/DX = 0.0 ! ! A49 A(11,9,21) 87.5312 -DE/DX = 0.0 ! ! A50 A(7,10,11) 107.4002 -DE/DX = 0.0 ! ! A51 A(9,11,10) 106.6745 -DE/DX = 0.0 ! ! A52 A(9,11,18) 108.739 -DE/DX = 0.0 ! ! A53 A(9,11,19) 108.2065 -DE/DX = 0.0 ! ! A54 A(10,11,18) 108.7404 -DE/DX = 0.0 ! ! A55 A(10,11,19) 108.206 -DE/DX = 0.0 ! ! A56 A(18,11,19) 115.8984 -DE/DX = 0.0 ! ! A57 A(4,21,9) 107.6196 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) -33.6252 -DE/DX = 0.0 ! ! D2 D(3,1,2,22) 87.5681 -DE/DX = 0.0 ! ! D3 D(3,1,2,23) -157.5428 -DE/DX = 0.0 ! ! D4 D(7,1,2,4) 67.2193 -DE/DX = 0.0 ! ! D5 D(7,1,2,22) -171.5874 -DE/DX = 0.0 ! ! D6 D(7,1,2,23) -56.6984 -DE/DX = 0.0 ! ! D7 D(15,1,2,4) 169.5694 -DE/DX = 0.0 ! ! D8 D(15,1,2,22) -69.2372 -DE/DX = 0.0 ! ! D9 D(15,1,2,23) 45.6518 -DE/DX = 0.0 ! ! D10 D(16,1,2,4) 76.1794 -DE/DX = 0.0 ! ! D11 D(16,1,2,22) -162.6272 -DE/DX = 0.0 ! ! D12 D(16,1,2,23) -47.7382 -DE/DX = 0.0 ! ! D13 D(2,1,3,5) 35.2907 -DE/DX = 0.0 ! ! D14 D(2,1,3,13) -154.6453 -DE/DX = 0.0 ! ! D15 D(7,1,3,5) -66.4701 -DE/DX = 0.0 ! ! D16 D(7,1,3,13) 103.5939 -DE/DX = 0.0 ! ! D17 D(15,1,3,5) -169.2762 -DE/DX = 0.0 ! ! D18 D(15,1,3,13) 0.7878 -DE/DX = 0.0 ! ! D19 D(16,1,3,5) -92.5397 -DE/DX = 0.0 ! ! D20 D(16,1,3,13) 77.5242 -DE/DX = 0.0 ! ! D21 D(2,1,7,8) -63.1772 -DE/DX = 0.0 ! ! D22 D(2,1,7,10) 52.0208 -DE/DX = 0.0 ! ! D23 D(3,1,7,8) 58.2768 -DE/DX = 0.0 ! ! D24 D(3,1,7,10) 173.4748 -DE/DX = 0.0 ! ! D25 D(15,1,7,8) -179.597 -DE/DX = 0.0 ! ! D26 D(15,1,7,10) -64.399 -DE/DX = 0.0 ! ! D27 D(1,2,4,6) 0.0171 -DE/DX = 0.0 ! ! D28 D(1,2,4,20) 120.2819 -DE/DX = 0.0 ! ! D29 D(1,2,4,21) -123.5125 -DE/DX = 0.0 ! ! D30 D(22,2,4,6) -120.2416 -DE/DX = 0.0 ! ! D31 D(22,2,4,20) 0.0232 -DE/DX = 0.0 ! ! D32 D(22,2,4,21) 116.2288 -DE/DX = 0.0 ! ! D33 D(23,2,4,6) 123.556 -DE/DX = 0.0 ! ! D34 D(23,2,4,20) -116.1792 -DE/DX = 0.0 ! ! D35 D(23,2,4,21) 0.0264 -DE/DX = 0.0 ! ! D36 D(1,3,5,6) -0.0054 -DE/DX = 0.0 ! ! D37 D(1,3,5,12) 170.1657 -DE/DX = 0.0 ! ! D38 D(13,3,5,6) -170.1737 -DE/DX = 0.0 ! ! D39 D(13,3,5,12) -0.0026 -DE/DX = 0.0 ! ! D40 D(2,4,6,5) 33.5965 -DE/DX = 0.0 ! ! D41 D(2,4,6,8) -67.2345 -DE/DX = 0.0 ! ! D42 D(2,4,6,14) -169.5741 -DE/DX = 0.0 ! ! D43 D(2,4,6,17) -76.2079 -DE/DX = 0.0 ! ! D44 D(20,4,6,5) -87.6015 -DE/DX = 0.0 ! ! D45 D(20,4,6,8) 171.5675 -DE/DX = 0.0 ! ! D46 D(20,4,6,14) 69.2279 -DE/DX = 0.0 ! ! D47 D(20,4,6,17) 162.5941 -DE/DX = 0.0 ! ! D48 D(21,4,6,5) 157.5077 -DE/DX = 0.0 ! ! D49 D(21,4,6,8) 56.6767 -DE/DX = 0.0 ! ! D50 D(21,4,6,14) -45.6629 -DE/DX = 0.0 ! ! D51 D(21,4,6,17) 47.7033 -DE/DX = 0.0 ! ! D52 D(2,4,21,9) 83.2699 -DE/DX = 0.0 ! ! D53 D(6,4,21,9) -41.9235 -DE/DX = 0.0 ! ! D54 D(20,4,21,9) -158.1857 -DE/DX = 0.0 ! ! D55 D(3,5,6,4) -35.2754 -DE/DX = 0.0 ! ! D56 D(3,5,6,8) 66.4628 -DE/DX = 0.0 ! ! D57 D(3,5,6,14) 169.2656 -DE/DX = 0.0 ! ! D58 D(3,5,6,17) 92.533 -DE/DX = 0.0 ! ! D59 D(12,5,6,4) 154.6579 -DE/DX = 0.0 ! ! D60 D(12,5,6,8) -103.6039 -DE/DX = 0.0 ! ! D61 D(12,5,6,14) -0.801 -DE/DX = 0.0 ! ! D62 D(12,5,6,17) -77.5337 -DE/DX = 0.0 ! ! D63 D(4,6,8,7) 63.2052 -DE/DX = 0.0 ! ! D64 D(4,6,8,9) -51.9892 -DE/DX = 0.0 ! ! D65 D(5,6,8,7) -58.2529 -DE/DX = 0.0 ! ! D66 D(5,6,8,9) -173.4473 -DE/DX = 0.0 ! ! D67 D(14,6,8,7) 179.6218 -DE/DX = 0.0 ! ! D68 D(14,6,8,9) 64.4274 -DE/DX = 0.0 ! ! D69 D(1,7,8,6) -0.0136 -DE/DX = 0.0 ! ! D70 D(1,7,8,9) 110.7462 -DE/DX = 0.0 ! ! D71 D(1,7,8,17) -103.5122 -DE/DX = 0.0 ! ! D72 D(10,7,8,6) -110.7794 -DE/DX = 0.0 ! ! D73 D(10,7,8,9) -0.0197 -DE/DX = 0.0 ! ! D74 D(10,7,8,17) 145.7219 -DE/DX = 0.0 ! ! D75 D(16,7,8,6) 103.5011 -DE/DX = 0.0 ! ! D76 D(16,7,8,9) -145.7391 -DE/DX = 0.0 ! ! D77 D(16,7,8,17) 0.0025 -DE/DX = 0.0 ! ! D78 D(1,7,10,11) -112.0932 -DE/DX = 0.0 ! ! D79 D(8,7,10,11) 2.0603 -DE/DX = 0.0 ! ! D80 D(16,7,10,11) 155.3118 -DE/DX = 0.0 ! ! D81 D(6,8,9,11) 112.1149 -DE/DX = 0.0 ! ! D82 D(6,8,9,21) 24.4913 -DE/DX = 0.0 ! ! D83 D(7,8,9,11) -2.0291 -DE/DX = 0.0 ! ! D84 D(7,8,9,21) -89.6527 -DE/DX = 0.0 ! ! D85 D(17,8,9,11) -155.3009 -DE/DX = 0.0 ! ! D86 D(17,8,9,21) 117.0756 -DE/DX = 0.0 ! ! D87 D(8,9,11,10) 3.229 -DE/DX = 0.0 ! ! D88 D(8,9,11,18) -113.8854 -DE/DX = 0.0 ! ! D89 D(8,9,11,19) 119.4513 -DE/DX = 0.0 ! ! D90 D(21,9,11,10) 93.1603 -DE/DX = 0.0 ! ! D91 D(21,9,11,18) -23.9541 -DE/DX = 0.0 ! ! D92 D(21,9,11,19) -150.6174 -DE/DX = 0.0 ! ! D93 D(8,9,21,4) 2.4131 -DE/DX = 0.0 ! ! D94 D(11,9,21,4) -104.9762 -DE/DX = 0.0 ! ! D95 D(7,10,11,9) -3.2406 -DE/DX = 0.0 ! ! D96 D(7,10,11,18) 113.8728 -DE/DX = 0.0 ! ! D97 D(7,10,11,19) -119.4632 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.447677 0.734410 -0.007961 2 6 0 0.050044 0.150806 1.323862 3 6 0 1.380825 0.082276 -0.806553 4 6 0 0.049852 -1.390152 1.324725 5 6 0 1.380794 -1.324095 -0.805732 6 6 0 0.447738 -1.975287 -0.006329 7 6 0 -1.269129 0.079537 -1.113582 8 6 0 -1.269441 -1.321251 -1.112661 9 8 0 -2.342248 -1.785134 -0.319756 10 8 0 -2.342028 0.544940 -0.321636 11 6 0 -3.009190 -0.619585 0.233473 12 1 0 1.978998 -1.869569 -1.528644 13 1 0 1.979073 0.626898 -1.530061 14 1 0 0.288778 -3.049193 -0.099364 15 1 0 0.288860 1.808248 -0.102121 16 1 0 -1.004952 0.795099 -1.868849 17 1 0 -1.005593 -2.038044 -1.866857 18 1 0 -2.872232 -0.618736 1.322459 19 1 0 -4.049227 -0.619766 -0.119171 20 1 0 0.764424 -1.761628 2.088766 21 1 0 -0.943236 -1.779703 1.626421 22 1 0 0.765032 0.522921 2.087213 23 1 0 -0.942793 0.540946 1.625575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507468 0.000000 3 C 1.390608 2.512836 0.000000 4 C 2.539308 1.540958 2.912367 0.000000 5 C 2.396787 2.912284 1.406371 2.512890 0.000000 6 C 2.709698 2.539260 2.396785 1.507449 1.390572 7 C 2.144453 2.772441 2.667682 3.137681 3.014473 8 C 2.897344 3.137617 3.014548 2.772388 2.667951 9 O 3.772135 3.488897 4.193503 2.929586 3.782827 10 O 2.813672 2.930020 3.782702 3.489438 4.193692 11 C 3.720420 3.337868 4.565796 3.338015 4.565987 12 H 3.382030 3.992439 2.165393 3.477522 1.085353 13 H 2.161833 3.477456 1.085347 3.992517 2.165402 14 H 3.788042 3.510351 3.390986 2.199440 2.160422 15 H 1.089594 2.199449 2.160460 3.510381 3.391011 16 H 2.361507 3.423673 2.707124 4.010842 3.363479 17 H 3.640602 4.010750 3.363776 3.423437 2.707499 18 H 3.823980 3.021902 4.807557 3.022196 4.807803 19 H 4.697692 4.413632 5.518226 4.413704 5.518386 20 H 3.275180 2.180096 3.487522 1.110120 2.991566 21 H 3.305542 2.192033 3.845463 1.108600 3.394711 22 H 2.129601 1.110127 2.991196 2.180073 3.487085 23 H 2.153898 1.108587 3.394823 2.192030 3.845606 6 7 8 9 10 6 C 0.000000 7 C 2.897576 0.000000 8 C 2.144864 1.400788 0.000000 9 O 2.813969 2.293194 1.412374 0.000000 10 O 3.772766 1.412407 2.293215 2.330074 0.000000 11 C 3.720992 2.308926 2.308925 1.452369 1.452367 12 H 2.161799 3.810724 3.320550 4.487951 5.094898 13 H 3.382029 3.320223 3.810821 5.094758 4.487642 14 H 1.089587 3.639322 2.537834 2.927237 4.459634 15 H 3.788081 2.537484 3.639129 4.458978 2.926723 16 H 3.640650 1.073428 2.262899 3.293274 2.060150 17 H 2.361710 2.262967 1.073414 2.060129 3.293262 18 H 3.824672 2.998637 2.998713 2.082844 2.082860 19 H 4.698177 3.034275 3.034191 2.076558 2.076550 20 H 2.129639 4.216665 3.818335 3.931023 4.558546 21 H 2.153818 3.327250 2.796276 2.396846 3.339986 22 H 3.274849 3.818310 4.216545 4.558049 3.931521 23 H 3.305770 2.796851 3.327524 3.339676 2.397812 11 12 13 14 15 11 C 0.000000 12 H 5.435948 0.000000 13 H 5.435673 2.496468 0.000000 14 H 4.109789 2.508226 4.291578 0.000000 15 H 4.109031 4.291604 2.508270 4.857442 0.000000 16 H 3.230798 4.014991 3.007903 4.425313 2.412830 17 H 3.230760 3.008413 4.015418 2.412850 4.425365 18 H 1.097565 5.764356 5.763996 4.233284 4.232279 19 H 1.098196 6.315704 6.315473 4.972001 4.971373 20 H 4.357354 3.817394 4.502926 2.583018 4.215467 21 H 2.748517 4.301390 4.928996 2.471396 4.168850 22 H 4.357341 4.502460 3.816986 4.215204 2.583019 23 H 2.748595 4.929152 4.301480 4.169087 2.471428 16 17 18 19 20 16 H 0.000000 17 H 2.833144 0.000000 18 H 3.958549 3.958600 0.000000 19 H 3.785608 3.785450 1.861079 0.000000 20 H 5.032918 4.342386 3.888277 5.417571 0.000000 21 H 4.341696 3.503372 2.271842 3.746962 1.769235 22 H 4.342505 5.032725 3.888177 5.417652 2.284550 23 H 3.504205 4.341913 2.271449 3.747175 2.903616 21 22 23 21 H 0.000000 22 H 2.903892 0.000000 23 H 2.320650 1.769209 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 -1.093866 -1.354857 0.101724 2 6 0 -0.703017 -0.769705 1.434877 3 6 0 -2.023178 -0.703821 -0.702220 4 6 0 -0.703199 0.771252 1.434061 5 6 0 -2.023489 0.702550 -0.702930 6 6 0 -1.094585 1.354841 0.100404 7 6 0 0.628273 -0.700766 -0.996038 8 6 0 0.628245 0.700022 -0.996642 9 8 0 1.696974 1.165030 -0.198905 10 8 0 1.697323 -1.165044 -0.198247 11 6 0 2.361429 0.000249 0.358911 12 1 0 -2.618212 1.247090 -1.429409 13 1 0 -2.617682 -1.249377 -1.428107 14 1 0 -0.935420 2.428684 0.006991 15 1 0 -0.934325 -2.428757 0.009527 16 1 0 0.368036 -1.417215 -1.751832 17 1 0 0.367987 1.415928 -1.752924 18 1 0 2.219045 0.000551 1.447202 19 1 0 3.403212 0.000301 0.011457 20 1 0 -1.421660 1.143384 2.194126 21 1 0 0.288279 1.161375 1.740279 22 1 0 -1.421712 -1.141165 2.195059 23 1 0 0.288397 -1.159274 1.741959 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8999740 1.0978479 1.0232279 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16990 -1.08388 -1.06195 -0.97186 -0.94749 Alpha occ. eigenvalues -- -0.94382 -0.87095 -0.80574 -0.78359 -0.76467 Alpha occ. eigenvalues -- -0.65774 -0.64636 -0.62453 -0.59960 -0.57202 Alpha occ. eigenvalues -- -0.57094 -0.55799 -0.52433 -0.50339 -0.50087 Alpha occ. eigenvalues -- -0.49230 -0.48978 -0.47428 -0.46324 -0.43305 Alpha occ. eigenvalues -- -0.42409 -0.42274 -0.39272 -0.30820 -0.30190 Alpha virt. eigenvalues -- 0.01161 0.01458 0.05899 0.07900 0.08625 Alpha virt. eigenvalues -- 0.10959 0.15054 0.15320 0.15900 0.16614 Alpha virt. eigenvalues -- 0.17784 0.17929 0.18452 0.18523 0.19415 Alpha virt. eigenvalues -- 0.20263 0.20760 0.20875 0.21394 0.21796 Alpha virt. eigenvalues -- 0.22342 0.23073 0.23449 0.23712 0.23926 Alpha virt. eigenvalues -- 0.23991 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.080737 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.258253 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.201419 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.258258 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.201375 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.080774 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 3.993094 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 3.993164 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.425828 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 6.425847 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 3.791314 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857867 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.857866 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.870182 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.870177 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.823246 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.823234 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.876200 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.871874 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.862205 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.857424 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.862203 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.857458 Mulliken charges: 1 1 C -0.080737 2 C -0.258253 3 C -0.201419 4 C -0.258258 5 C -0.201375 6 C -0.080774 7 C 0.006906 8 C 0.006836 9 O -0.425828 10 O -0.425847 11 C 0.208686 12 H 0.142133 13 H 0.142134 14 H 0.129818 15 H 0.129823 16 H 0.176754 17 H 0.176766 18 H 0.123800 19 H 0.128126 20 H 0.137795 21 H 0.142576 22 H 0.137797 23 H 0.142542 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.049086 2 C 0.022086 3 C -0.059285 4 C 0.022113 5 C -0.059242 6 C 0.049044 7 C 0.183660 8 C 0.183602 9 O -0.425828 10 O -0.425847 11 C 0.460611 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0689 Y= 0.0004 Z= 0.2339 Tot= 0.2438 N-N= 3.833662678065D+02 E-N=-6.904664543200D+02 KE=-3.754911606670D+01 1|1| IMPERIAL COLLEGE-CHWS-135|FTS|RPM6|ZDO|C9H12O2|YF2715|15-Dec-2017 |0||# opt=(calcfc,ts) freq pm6 geom=connectivity integral=grid=ultrafi ne||Title Card Required||0,1|C,0.4476773065,0.7344104031,-0.0079613766 |C,0.0500438427,0.1508056534,1.3238622845|C,1.3808246774,0.0822762385, -0.8065532104|C,0.0498523388,-1.3901519152,1.3247252999|C,1.3807944261 ,-1.324094529,-0.805731766|C,0.4477382727,-1.9752871053,-0.0063287485| C,-1.2691290186,0.0795367887,-1.1135820434|C,-1.2694413669,-1.32125100 51,-1.1126611497|O,-2.3422482986,-1.7851335318,-0.3197556931|O,-2.3420 283698,0.5449399904,-0.3216355257|C,-3.0091897834,-0.6195852639,0.2334 730601|H,1.9789975675,-1.8695689168,-1.5286436027|H,1.9790734337,0.626 8984128,-1.5300613656|H,0.2887775473,-3.0491934007,-0.0993643859|H,0.2 888604606,1.8082479627,-0.1021211881|H,-1.0049524536,0.7950994683,-1.8 688485943|H,-1.0055926323,-2.03804351,-1.8668566499|H,-2.8722324611,-0 .6187355544,1.3224592455|H,-4.0492272208,-0.619766085,-0.1191705473|H, 0.7644239897,-1.761627826,2.0887664184|H,-0.9432355836,-1.7797030747,1 .6264206618|H,0.7650318238,0.5229213892,2.0872133096|H,-0.9427928283,0 .5409464011,1.6255745674||Version=EM64W-G09RevD.01|State=1-A|HF=-0.005 433|RMSD=6.228e-009|RMSF=1.893e-005|Dipole=-0.027563,-0.0000314,0.0918 796|PG=C01 [X(C9H12O2)]||@ LIFE IS A CONTINUAL STRUGGLE AGAINST THE TENDENCY TO PRODUCE ENTROPY. Job cpu time: 0 days 0 hours 0 minutes 10.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 15 21:44:15 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\EXERCUSE 2\exoTS3.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.4476773065,0.7344104031,-0.0079613766 C,0,0.0500438427,0.1508056534,1.3238622845 C,0,1.3808246774,0.0822762385,-0.8065532104 C,0,0.0498523388,-1.3901519152,1.3247252999 C,0,1.3807944261,-1.324094529,-0.805731766 C,0,0.4477382727,-1.9752871053,-0.0063287485 C,0,-1.2691290186,0.0795367887,-1.1135820434 C,0,-1.2694413669,-1.3212510051,-1.1126611497 O,0,-2.3422482986,-1.7851335318,-0.3197556931 O,0,-2.3420283698,0.5449399904,-0.3216355257 C,0,-3.0091897834,-0.6195852639,0.2334730601 H,0,1.9789975675,-1.8695689168,-1.5286436027 H,0,1.9790734337,0.6268984128,-1.5300613656 H,0,0.2887775473,-3.0491934007,-0.0993643859 H,0,0.2888604606,1.8082479627,-0.1021211881 H,0,-1.0049524536,0.7950994683,-1.8688485943 H,0,-1.0055926323,-2.03804351,-1.8668566499 H,0,-2.8722324611,-0.6187355544,1.3224592455 H,0,-4.0492272208,-0.619766085,-0.1191705473 H,0,0.7644239897,-1.761627826,2.0887664184 H,0,-0.9432355836,-1.7797030747,1.6264206618 H,0,0.7650318238,0.5229213892,2.0872133096 H,0,-0.9427928283,0.5409464011,1.6255745674 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5075 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3906 calculate D2E/DX2 analytically ! ! R3 R(1,7) 2.1445 calculate D2E/DX2 analytically ! ! R4 R(1,15) 1.0896 calculate D2E/DX2 analytically ! ! R5 R(1,16) 2.3615 calculate D2E/DX2 analytically ! ! R6 R(2,4) 1.541 calculate D2E/DX2 analytically ! ! R7 R(2,22) 1.1101 calculate D2E/DX2 analytically ! ! R8 R(2,23) 1.1086 calculate D2E/DX2 analytically ! ! R9 R(3,5) 1.4064 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.0853 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.5074 calculate D2E/DX2 analytically ! ! R12 R(4,20) 1.1101 calculate D2E/DX2 analytically ! ! R13 R(4,21) 1.1086 calculate D2E/DX2 analytically ! ! R14 R(5,6) 1.3906 calculate D2E/DX2 analytically ! ! R15 R(5,12) 1.0854 calculate D2E/DX2 analytically ! ! R16 R(6,8) 2.1449 calculate D2E/DX2 analytically ! ! R17 R(6,14) 1.0896 calculate D2E/DX2 analytically ! ! R18 R(6,17) 2.3617 calculate D2E/DX2 analytically ! ! R19 R(7,8) 1.4008 calculate D2E/DX2 analytically ! ! R20 R(7,10) 1.4124 calculate D2E/DX2 analytically ! ! R21 R(7,16) 1.0734 calculate D2E/DX2 analytically ! ! R22 R(8,9) 1.4124 calculate D2E/DX2 analytically ! ! R23 R(8,17) 1.0734 calculate D2E/DX2 analytically ! ! R24 R(9,11) 1.4524 calculate D2E/DX2 analytically ! ! R25 R(9,21) 2.3968 calculate D2E/DX2 analytically ! ! R26 R(10,11) 1.4524 calculate D2E/DX2 analytically ! ! R27 R(11,18) 1.0976 calculate D2E/DX2 analytically ! ! R28 R(11,19) 1.0982 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 120.1863 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 97.2443 calculate D2E/DX2 analytically ! ! A3 A(2,1,15) 114.7995 calculate D2E/DX2 analytically ! ! A4 A(2,1,16) 122.9486 calculate D2E/DX2 analytically ! ! A5 A(3,1,7) 95.6198 calculate D2E/DX2 analytically ! ! A6 A(3,1,15) 120.6875 calculate D2E/DX2 analytically ! ! A7 A(3,1,16) 88.4122 calculate D2E/DX2 analytically ! ! A8 A(7,1,15) 98.0316 calculate D2E/DX2 analytically ! ! A9 A(15,1,16) 79.4505 calculate D2E/DX2 analytically ! ! A10 A(1,2,4) 112.8096 calculate D2E/DX2 analytically ! ! A11 A(1,2,22) 107.9296 calculate D2E/DX2 analytically ! ! A12 A(1,2,23) 109.9035 calculate D2E/DX2 analytically ! ! A13 A(4,2,22) 109.5662 calculate D2E/DX2 analytically ! ! A14 A(4,2,23) 110.589 calculate D2E/DX2 analytically ! ! A15 A(22,2,23) 105.7656 calculate D2E/DX2 analytically ! ! A16 A(1,3,5) 117.9438 calculate D2E/DX2 analytically ! ! A17 A(1,3,13) 121.1565 calculate D2E/DX2 analytically ! ! A18 A(5,3,13) 120.1454 calculate D2E/DX2 analytically ! ! A19 A(2,4,6) 112.8074 calculate D2E/DX2 analytically ! ! A20 A(2,4,20) 109.5684 calculate D2E/DX2 analytically ! ! A21 A(2,4,21) 110.5885 calculate D2E/DX2 analytically ! ! A22 A(6,4,20) 107.9343 calculate D2E/DX2 analytically ! ! A23 A(6,4,21) 109.8978 calculate D2E/DX2 analytically ! ! A24 A(20,4,21) 105.7674 calculate D2E/DX2 analytically ! ! A25 A(3,5,6) 117.9461 calculate D2E/DX2 analytically ! ! A26 A(3,5,12) 120.1441 calculate D2E/DX2 analytically ! ! A27 A(6,5,12) 121.156 calculate D2E/DX2 analytically ! ! A28 A(4,6,5) 120.1944 calculate D2E/DX2 analytically ! ! A29 A(4,6,8) 97.2252 calculate D2E/DX2 analytically ! ! A30 A(4,6,14) 114.8007 calculate D2E/DX2 analytically ! ! A31 A(4,6,17) 122.9218 calculate D2E/DX2 analytically ! ! A32 A(5,6,8) 95.6167 calculate D2E/DX2 analytically ! ! A33 A(5,6,14) 120.6876 calculate D2E/DX2 analytically ! ! A34 A(5,6,17) 88.4226 calculate D2E/DX2 analytically ! ! A35 A(8,6,14) 98.0305 calculate D2E/DX2 analytically ! ! A36 A(14,6,17) 79.4418 calculate D2E/DX2 analytically ! ! A37 A(1,7,8) 107.7714 calculate D2E/DX2 analytically ! ! A38 A(1,7,10) 102.6168 calculate D2E/DX2 analytically ! ! A39 A(8,7,10) 109.2064 calculate D2E/DX2 analytically ! ! A40 A(8,7,16) 131.8461 calculate D2E/DX2 analytically ! ! A41 A(10,7,16) 111.2112 calculate D2E/DX2 analytically ! ! A42 A(6,8,7) 107.7637 calculate D2E/DX2 analytically ! ! A43 A(6,8,9) 102.6147 calculate D2E/DX2 analytically ! ! A44 A(7,8,9) 109.2069 calculate D2E/DX2 analytically ! ! A45 A(7,8,17) 131.8553 calculate D2E/DX2 analytically ! ! A46 A(9,8,17) 111.2126 calculate D2E/DX2 analytically ! ! A47 A(8,9,11) 107.4018 calculate D2E/DX2 analytically ! ! A48 A(8,9,21) 90.6727 calculate D2E/DX2 analytically ! ! A49 A(11,9,21) 87.5312 calculate D2E/DX2 analytically ! ! A50 A(7,10,11) 107.4002 calculate D2E/DX2 analytically ! ! A51 A(9,11,10) 106.6745 calculate D2E/DX2 analytically ! ! A52 A(9,11,18) 108.739 calculate D2E/DX2 analytically ! ! A53 A(9,11,19) 108.2065 calculate D2E/DX2 analytically ! ! A54 A(10,11,18) 108.7404 calculate D2E/DX2 analytically ! ! A55 A(10,11,19) 108.206 calculate D2E/DX2 analytically ! ! A56 A(18,11,19) 115.8984 calculate D2E/DX2 analytically ! ! A57 A(4,21,9) 107.6196 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,4) -33.6252 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,22) 87.5681 calculate D2E/DX2 analytically ! ! D3 D(3,1,2,23) -157.5428 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,4) 67.2193 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,22) -171.5874 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,23) -56.6984 calculate D2E/DX2 analytically ! ! D7 D(15,1,2,4) 169.5694 calculate D2E/DX2 analytically ! ! D8 D(15,1,2,22) -69.2372 calculate D2E/DX2 analytically ! ! D9 D(15,1,2,23) 45.6518 calculate D2E/DX2 analytically ! ! D10 D(16,1,2,4) 76.1794 calculate D2E/DX2 analytically ! ! D11 D(16,1,2,22) -162.6272 calculate D2E/DX2 analytically ! ! D12 D(16,1,2,23) -47.7382 calculate D2E/DX2 analytically ! ! D13 D(2,1,3,5) 35.2907 calculate D2E/DX2 analytically ! ! D14 D(2,1,3,13) -154.6453 calculate D2E/DX2 analytically ! ! D15 D(7,1,3,5) -66.4701 calculate D2E/DX2 analytically ! ! D16 D(7,1,3,13) 103.5939 calculate D2E/DX2 analytically ! ! D17 D(15,1,3,5) -169.2762 calculate D2E/DX2 analytically ! ! D18 D(15,1,3,13) 0.7878 calculate D2E/DX2 analytically ! ! D19 D(16,1,3,5) -92.5397 calculate D2E/DX2 analytically ! ! D20 D(16,1,3,13) 77.5242 calculate D2E/DX2 analytically ! ! D21 D(2,1,7,8) -63.1772 calculate D2E/DX2 analytically ! ! D22 D(2,1,7,10) 52.0208 calculate D2E/DX2 analytically ! ! D23 D(3,1,7,8) 58.2768 calculate D2E/DX2 analytically ! ! D24 D(3,1,7,10) 173.4748 calculate D2E/DX2 analytically ! ! D25 D(15,1,7,8) -179.597 calculate D2E/DX2 analytically ! ! D26 D(15,1,7,10) -64.399 calculate D2E/DX2 analytically ! ! D27 D(1,2,4,6) 0.0171 calculate D2E/DX2 analytically ! ! D28 D(1,2,4,20) 120.2819 calculate D2E/DX2 analytically ! ! D29 D(1,2,4,21) -123.5125 calculate D2E/DX2 analytically ! ! D30 D(22,2,4,6) -120.2416 calculate D2E/DX2 analytically ! ! D31 D(22,2,4,20) 0.0232 calculate D2E/DX2 analytically ! ! D32 D(22,2,4,21) 116.2288 calculate D2E/DX2 analytically ! ! D33 D(23,2,4,6) 123.556 calculate D2E/DX2 analytically ! ! D34 D(23,2,4,20) -116.1792 calculate D2E/DX2 analytically ! ! D35 D(23,2,4,21) 0.0264 calculate D2E/DX2 analytically ! ! D36 D(1,3,5,6) -0.0054 calculate D2E/DX2 analytically ! ! D37 D(1,3,5,12) 170.1657 calculate D2E/DX2 analytically ! ! D38 D(13,3,5,6) -170.1737 calculate D2E/DX2 analytically ! ! D39 D(13,3,5,12) -0.0026 calculate D2E/DX2 analytically ! ! D40 D(2,4,6,5) 33.5965 calculate D2E/DX2 analytically ! ! D41 D(2,4,6,8) -67.2345 calculate D2E/DX2 analytically ! ! D42 D(2,4,6,14) -169.5741 calculate D2E/DX2 analytically ! ! D43 D(2,4,6,17) -76.2079 calculate D2E/DX2 analytically ! ! D44 D(20,4,6,5) -87.6015 calculate D2E/DX2 analytically ! ! D45 D(20,4,6,8) 171.5675 calculate D2E/DX2 analytically ! ! D46 D(20,4,6,14) 69.2279 calculate D2E/DX2 analytically ! ! D47 D(20,4,6,17) 162.5941 calculate D2E/DX2 analytically ! ! D48 D(21,4,6,5) 157.5077 calculate D2E/DX2 analytically ! ! D49 D(21,4,6,8) 56.6767 calculate D2E/DX2 analytically ! ! D50 D(21,4,6,14) -45.6629 calculate D2E/DX2 analytically ! ! D51 D(21,4,6,17) 47.7033 calculate D2E/DX2 analytically ! ! D52 D(2,4,21,9) 83.2699 calculate D2E/DX2 analytically ! ! D53 D(6,4,21,9) -41.9235 calculate D2E/DX2 analytically ! ! D54 D(20,4,21,9) -158.1857 calculate D2E/DX2 analytically ! ! D55 D(3,5,6,4) -35.2754 calculate D2E/DX2 analytically ! ! D56 D(3,5,6,8) 66.4628 calculate D2E/DX2 analytically ! ! D57 D(3,5,6,14) 169.2656 calculate D2E/DX2 analytically ! ! D58 D(3,5,6,17) 92.533 calculate D2E/DX2 analytically ! ! D59 D(12,5,6,4) 154.6579 calculate D2E/DX2 analytically ! ! D60 D(12,5,6,8) -103.6039 calculate D2E/DX2 analytically ! ! D61 D(12,5,6,14) -0.801 calculate D2E/DX2 analytically ! ! D62 D(12,5,6,17) -77.5337 calculate D2E/DX2 analytically ! ! D63 D(4,6,8,7) 63.2052 calculate D2E/DX2 analytically ! ! D64 D(4,6,8,9) -51.9892 calculate D2E/DX2 analytically ! ! D65 D(5,6,8,7) -58.2529 calculate D2E/DX2 analytically ! ! D66 D(5,6,8,9) -173.4473 calculate D2E/DX2 analytically ! ! D67 D(14,6,8,7) 179.6218 calculate D2E/DX2 analytically ! ! D68 D(14,6,8,9) 64.4274 calculate D2E/DX2 analytically ! ! D69 D(1,7,8,6) -0.0136 calculate D2E/DX2 analytically ! ! D70 D(1,7,8,9) 110.7462 calculate D2E/DX2 analytically ! ! D71 D(1,7,8,17) -103.5122 calculate D2E/DX2 analytically ! ! D72 D(10,7,8,6) -110.7794 calculate D2E/DX2 analytically ! ! D73 D(10,7,8,9) -0.0197 calculate D2E/DX2 analytically ! ! D74 D(10,7,8,17) 145.7219 calculate D2E/DX2 analytically ! ! D75 D(16,7,8,6) 103.5011 calculate D2E/DX2 analytically ! ! D76 D(16,7,8,9) -145.7391 calculate D2E/DX2 analytically ! ! D77 D(16,7,8,17) 0.0025 calculate D2E/DX2 analytically ! ! D78 D(1,7,10,11) -112.0932 calculate D2E/DX2 analytically ! ! D79 D(8,7,10,11) 2.0603 calculate D2E/DX2 analytically ! ! D80 D(16,7,10,11) 155.3118 calculate D2E/DX2 analytically ! ! D81 D(6,8,9,11) 112.1149 calculate D2E/DX2 analytically ! ! D82 D(6,8,9,21) 24.4913 calculate D2E/DX2 analytically ! ! D83 D(7,8,9,11) -2.0291 calculate D2E/DX2 analytically ! ! D84 D(7,8,9,21) -89.6527 calculate D2E/DX2 analytically ! ! D85 D(17,8,9,11) -155.3009 calculate D2E/DX2 analytically ! ! D86 D(17,8,9,21) 117.0756 calculate D2E/DX2 analytically ! ! D87 D(8,9,11,10) 3.229 calculate D2E/DX2 analytically ! ! D88 D(8,9,11,18) -113.8854 calculate D2E/DX2 analytically ! ! D89 D(8,9,11,19) 119.4513 calculate D2E/DX2 analytically ! ! D90 D(21,9,11,10) 93.1603 calculate D2E/DX2 analytically ! ! D91 D(21,9,11,18) -23.9541 calculate D2E/DX2 analytically ! ! D92 D(21,9,11,19) -150.6174 calculate D2E/DX2 analytically ! ! D93 D(8,9,21,4) 2.4131 calculate D2E/DX2 analytically ! ! D94 D(11,9,21,4) -104.9762 calculate D2E/DX2 analytically ! ! D95 D(7,10,11,9) -3.2406 calculate D2E/DX2 analytically ! ! D96 D(7,10,11,18) 113.8728 calculate D2E/DX2 analytically ! ! D97 D(7,10,11,19) -119.4632 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.447677 0.734410 -0.007961 2 6 0 0.050044 0.150806 1.323862 3 6 0 1.380825 0.082276 -0.806553 4 6 0 0.049852 -1.390152 1.324725 5 6 0 1.380794 -1.324095 -0.805732 6 6 0 0.447738 -1.975287 -0.006329 7 6 0 -1.269129 0.079537 -1.113582 8 6 0 -1.269441 -1.321251 -1.112661 9 8 0 -2.342248 -1.785134 -0.319756 10 8 0 -2.342028 0.544940 -0.321636 11 6 0 -3.009190 -0.619585 0.233473 12 1 0 1.978998 -1.869569 -1.528644 13 1 0 1.979073 0.626898 -1.530061 14 1 0 0.288778 -3.049193 -0.099364 15 1 0 0.288860 1.808248 -0.102121 16 1 0 -1.004952 0.795099 -1.868849 17 1 0 -1.005593 -2.038044 -1.866857 18 1 0 -2.872232 -0.618736 1.322459 19 1 0 -4.049227 -0.619766 -0.119171 20 1 0 0.764424 -1.761628 2.088766 21 1 0 -0.943236 -1.779703 1.626421 22 1 0 0.765032 0.522921 2.087213 23 1 0 -0.942793 0.540946 1.625575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507468 0.000000 3 C 1.390608 2.512836 0.000000 4 C 2.539308 1.540958 2.912367 0.000000 5 C 2.396787 2.912284 1.406371 2.512890 0.000000 6 C 2.709698 2.539260 2.396785 1.507449 1.390572 7 C 2.144453 2.772441 2.667682 3.137681 3.014473 8 C 2.897344 3.137617 3.014548 2.772388 2.667951 9 O 3.772135 3.488897 4.193503 2.929586 3.782827 10 O 2.813672 2.930020 3.782702 3.489438 4.193692 11 C 3.720420 3.337868 4.565796 3.338015 4.565987 12 H 3.382030 3.992439 2.165393 3.477522 1.085353 13 H 2.161833 3.477456 1.085347 3.992517 2.165402 14 H 3.788042 3.510351 3.390986 2.199440 2.160422 15 H 1.089594 2.199449 2.160460 3.510381 3.391011 16 H 2.361507 3.423673 2.707124 4.010842 3.363479 17 H 3.640602 4.010750 3.363776 3.423437 2.707499 18 H 3.823980 3.021902 4.807557 3.022196 4.807803 19 H 4.697692 4.413632 5.518226 4.413704 5.518386 20 H 3.275180 2.180096 3.487522 1.110120 2.991566 21 H 3.305542 2.192033 3.845463 1.108600 3.394711 22 H 2.129601 1.110127 2.991196 2.180073 3.487085 23 H 2.153898 1.108587 3.394823 2.192030 3.845606 6 7 8 9 10 6 C 0.000000 7 C 2.897576 0.000000 8 C 2.144864 1.400788 0.000000 9 O 2.813969 2.293194 1.412374 0.000000 10 O 3.772766 1.412407 2.293215 2.330074 0.000000 11 C 3.720992 2.308926 2.308925 1.452369 1.452367 12 H 2.161799 3.810724 3.320550 4.487951 5.094898 13 H 3.382029 3.320223 3.810821 5.094758 4.487642 14 H 1.089587 3.639322 2.537834 2.927237 4.459634 15 H 3.788081 2.537484 3.639129 4.458978 2.926723 16 H 3.640650 1.073428 2.262899 3.293274 2.060150 17 H 2.361710 2.262967 1.073414 2.060129 3.293262 18 H 3.824672 2.998637 2.998713 2.082844 2.082860 19 H 4.698177 3.034275 3.034191 2.076558 2.076550 20 H 2.129639 4.216665 3.818335 3.931023 4.558546 21 H 2.153818 3.327250 2.796276 2.396846 3.339986 22 H 3.274849 3.818310 4.216545 4.558049 3.931521 23 H 3.305770 2.796851 3.327524 3.339676 2.397812 11 12 13 14 15 11 C 0.000000 12 H 5.435948 0.000000 13 H 5.435673 2.496468 0.000000 14 H 4.109789 2.508226 4.291578 0.000000 15 H 4.109031 4.291604 2.508270 4.857442 0.000000 16 H 3.230798 4.014991 3.007903 4.425313 2.412830 17 H 3.230760 3.008413 4.015418 2.412850 4.425365 18 H 1.097565 5.764356 5.763996 4.233284 4.232279 19 H 1.098196 6.315704 6.315473 4.972001 4.971373 20 H 4.357354 3.817394 4.502926 2.583018 4.215467 21 H 2.748517 4.301390 4.928996 2.471396 4.168850 22 H 4.357341 4.502460 3.816986 4.215204 2.583019 23 H 2.748595 4.929152 4.301480 4.169087 2.471428 16 17 18 19 20 16 H 0.000000 17 H 2.833144 0.000000 18 H 3.958549 3.958600 0.000000 19 H 3.785608 3.785450 1.861079 0.000000 20 H 5.032918 4.342386 3.888277 5.417571 0.000000 21 H 4.341696 3.503372 2.271842 3.746962 1.769235 22 H 4.342505 5.032725 3.888177 5.417652 2.284550 23 H 3.504205 4.341913 2.271449 3.747175 2.903616 21 22 23 21 H 0.000000 22 H 2.903892 0.000000 23 H 2.320650 1.769209 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 -1.093866 -1.354857 0.101724 2 6 0 -0.703017 -0.769705 1.434877 3 6 0 -2.023178 -0.703821 -0.702220 4 6 0 -0.703199 0.771252 1.434061 5 6 0 -2.023489 0.702550 -0.702930 6 6 0 -1.094585 1.354841 0.100404 7 6 0 0.628273 -0.700766 -0.996038 8 6 0 0.628245 0.700022 -0.996642 9 8 0 1.696974 1.165030 -0.198905 10 8 0 1.697323 -1.165044 -0.198247 11 6 0 2.361429 0.000249 0.358911 12 1 0 -2.618212 1.247090 -1.429409 13 1 0 -2.617682 -1.249377 -1.428107 14 1 0 -0.935420 2.428684 0.006991 15 1 0 -0.934325 -2.428757 0.009527 16 1 0 0.368036 -1.417215 -1.751832 17 1 0 0.367987 1.415928 -1.752924 18 1 0 2.219045 0.000551 1.447202 19 1 0 3.403212 0.000301 0.011457 20 1 0 -1.421660 1.143384 2.194126 21 1 0 0.288279 1.161375 1.740279 22 1 0 -1.421712 -1.141165 2.195059 23 1 0 0.288397 -1.159274 1.741959 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8999740 1.0978479 1.0232279 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.3662678065 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\EXERCUSE 2\exoTS3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.543300757636E-02 A.U. after 2 cycles NFock= 1 Conv=0.85D-09 -V/T= 0.9999 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=2.53D-01 Max=4.36D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.12D-02 Max=2.79D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=5.22D-03 Max=5.71D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=9.30D-04 Max=1.13D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=2.37D-04 Max=3.21D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=4.53D-05 Max=4.62D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=7.17D-06 Max=5.72D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=1.06D-06 Max=8.59D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 48 RMS=1.36D-07 Max=1.24D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 7 RMS=3.01D-08 Max=3.67D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=6.04D-09 Max=9.08D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 83.31 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16990 -1.08388 -1.06195 -0.97186 -0.94749 Alpha occ. eigenvalues -- -0.94382 -0.87095 -0.80574 -0.78359 -0.76467 Alpha occ. eigenvalues -- -0.65774 -0.64636 -0.62453 -0.59960 -0.57202 Alpha occ. eigenvalues -- -0.57094 -0.55799 -0.52433 -0.50339 -0.50087 Alpha occ. eigenvalues -- -0.49230 -0.48978 -0.47428 -0.46324 -0.43305 Alpha occ. eigenvalues -- -0.42409 -0.42274 -0.39272 -0.30820 -0.30190 Alpha virt. eigenvalues -- 0.01161 0.01458 0.05899 0.07900 0.08625 Alpha virt. eigenvalues -- 0.10959 0.15054 0.15320 0.15900 0.16614 Alpha virt. eigenvalues -- 0.17784 0.17929 0.18452 0.18523 0.19415 Alpha virt. eigenvalues -- 0.20263 0.20760 0.20875 0.21394 0.21796 Alpha virt. eigenvalues -- 0.22342 0.23073 0.23449 0.23712 0.23926 Alpha virt. eigenvalues -- 0.23991 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.080737 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.258253 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.201419 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.258258 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.201375 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.080774 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 3.993094 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 3.993164 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.425828 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 6.425847 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 3.791314 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857867 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.857866 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.870182 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.870177 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.823246 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.823234 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.876200 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.871874 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.862205 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.857424 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.862203 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.857458 Mulliken charges: 1 1 C -0.080737 2 C -0.258253 3 C -0.201419 4 C -0.258258 5 C -0.201375 6 C -0.080774 7 C 0.006906 8 C 0.006836 9 O -0.425828 10 O -0.425847 11 C 0.208686 12 H 0.142133 13 H 0.142134 14 H 0.129818 15 H 0.129823 16 H 0.176754 17 H 0.176766 18 H 0.123800 19 H 0.128126 20 H 0.137795 21 H 0.142576 22 H 0.137797 23 H 0.142542 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.049086 2 C 0.022086 3 C -0.059285 4 C 0.022113 5 C -0.059242 6 C 0.049044 7 C 0.183660 8 C 0.183602 9 O -0.425828 10 O -0.425847 11 C 0.460611 APT charges: 1 1 C -0.040466 2 C -0.258924 3 C -0.239950 4 C -0.258964 5 C -0.239828 6 C -0.040484 7 C 0.173680 8 C 0.173756 9 O -0.611871 10 O -0.611756 11 C 0.403123 12 H 0.168954 13 H 0.168970 14 H 0.120370 15 H 0.120410 16 H 0.143021 17 H 0.142996 18 H 0.065710 19 H 0.102851 20 H 0.131514 21 H 0.127662 22 H 0.131499 23 H 0.127627 Sum of APT charges = -0.00010 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.079944 2 C 0.000203 3 C -0.070980 4 C 0.000213 5 C -0.070874 6 C 0.079886 7 C 0.316700 8 C 0.316752 9 O -0.611871 10 O -0.611756 11 C 0.571684 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0689 Y= 0.0004 Z= 0.2339 Tot= 0.2438 N-N= 3.833662678065D+02 E-N=-6.904664543147D+02 KE=-3.754911606613D+01 Exact polarizability: 100.968 0.007 86.916 7.323 -0.008 62.031 Approx polarizability: 81.477 0.009 83.843 10.187 -0.013 46.271 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 --- -958.5824 -4.0376 -3.0804 -0.6097 -0.0082 0.6997 Low frequencies --- 3.2624 90.7977 112.0958 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 15.9810892 7.8515019 13.0225339 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 -- -958.5824 90.7977 112.0958 Red. masses -- 6.6468 4.4306 5.2227 Frc consts -- 3.5985 0.0215 0.0387 IR Inten -- 15.7549 0.2179 0.7050 Atom AN X Y Z X Y Z X Y Z 1 6 0.31 0.07 -0.12 0.20 0.07 0.01 0.23 0.09 -0.19 2 6 -0.01 0.00 0.02 0.08 0.15 0.02 0.00 -0.01 -0.06 3 6 -0.04 0.11 -0.05 0.08 -0.07 0.02 0.09 0.06 -0.09 4 6 -0.01 0.00 0.02 -0.08 0.15 -0.02 0.00 -0.01 0.06 5 6 -0.04 -0.11 -0.05 -0.08 -0.07 -0.02 -0.09 0.06 0.09 6 6 0.31 -0.07 -0.12 -0.20 0.07 -0.01 -0.23 0.09 0.19 7 6 -0.26 -0.14 0.19 -0.05 0.04 -0.06 -0.05 -0.11 0.10 8 6 -0.26 0.14 0.19 0.05 0.04 0.06 0.05 -0.11 -0.10 9 8 0.00 -0.01 -0.01 0.01 -0.09 0.17 0.03 -0.03 -0.18 10 8 0.00 0.01 -0.01 -0.01 -0.09 -0.17 -0.03 -0.03 0.18 11 6 -0.02 0.00 -0.01 0.00 -0.18 0.00 0.00 0.02 0.00 12 1 -0.15 0.05 0.16 -0.13 -0.17 -0.05 -0.15 0.07 0.14 13 1 -0.15 -0.05 0.16 0.13 -0.17 0.05 0.15 0.07 -0.14 14 1 0.01 -0.02 -0.02 -0.29 0.07 -0.07 -0.23 0.09 0.21 15 1 0.01 0.02 -0.02 0.29 0.07 0.07 0.23 0.09 -0.21 16 1 0.30 0.13 -0.28 -0.03 0.16 -0.18 0.21 -0.12 -0.01 17 1 0.30 -0.13 -0.28 0.03 0.16 0.18 -0.21 -0.12 0.01 18 1 -0.01 0.00 -0.01 0.00 -0.32 0.00 0.00 0.20 0.00 19 1 -0.02 0.00 -0.01 0.00 -0.13 0.00 0.00 -0.05 0.00 20 1 -0.04 0.02 -0.04 -0.07 0.10 0.01 0.15 -0.07 0.23 21 1 -0.01 -0.01 0.07 -0.10 0.26 -0.08 0.06 -0.03 -0.09 22 1 -0.04 -0.02 -0.04 0.07 0.10 -0.01 -0.15 -0.07 -0.23 23 1 -0.01 0.01 0.07 0.10 0.26 0.08 -0.06 -0.03 0.09 4 5 6 A A A Frequencies -- 166.4307 207.8864 214.4964 Red. masses -- 2.4614 4.3860 1.9895 Frc consts -- 0.0402 0.1117 0.0539 IR Inten -- 8.9487 9.8740 0.0559 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.00 0.01 0.00 -0.08 0.01 -0.03 0.01 2 6 -0.08 0.00 0.01 0.21 0.00 -0.13 -0.15 -0.01 0.05 3 6 -0.01 0.00 -0.04 -0.07 0.00 0.03 0.03 -0.06 -0.02 4 6 -0.08 0.00 0.01 0.20 0.00 -0.13 0.15 -0.01 -0.05 5 6 -0.01 0.00 -0.04 -0.07 0.00 0.03 -0.03 -0.06 0.02 6 6 -0.04 0.00 0.00 0.01 0.00 -0.08 -0.01 -0.03 -0.01 7 6 0.00 0.00 0.07 0.02 0.00 -0.04 -0.02 0.08 -0.01 8 6 0.00 0.00 0.07 0.02 0.00 -0.04 0.02 0.08 0.01 9 8 0.01 0.00 0.07 -0.15 0.01 0.19 0.06 0.02 0.00 10 8 0.01 0.00 0.07 -0.15 -0.01 0.19 -0.06 0.02 0.00 11 6 0.22 0.00 -0.20 -0.01 0.00 0.01 0.00 -0.01 0.00 12 1 0.02 0.00 -0.06 -0.17 0.00 0.11 -0.08 -0.07 0.06 13 1 0.02 0.00 -0.06 -0.17 0.00 0.11 0.08 -0.07 -0.06 14 1 -0.05 0.00 0.01 -0.01 0.00 -0.10 -0.10 -0.02 -0.01 15 1 -0.05 0.00 0.01 -0.01 0.00 -0.10 0.10 -0.02 0.01 16 1 -0.01 0.00 0.07 0.09 -0.01 -0.05 -0.04 0.11 -0.03 17 1 0.00 0.00 0.07 0.09 0.01 -0.05 0.04 0.11 0.03 18 1 0.65 0.00 -0.15 0.27 0.00 0.05 0.00 -0.01 0.00 19 1 0.09 0.00 -0.61 -0.09 0.00 -0.25 0.00 -0.06 0.00 20 1 -0.08 0.01 0.00 0.31 0.00 -0.03 0.41 0.19 0.09 21 1 -0.07 -0.02 0.01 0.24 0.01 -0.27 0.30 -0.17 -0.30 22 1 -0.08 -0.01 0.00 0.32 0.00 -0.03 -0.41 0.19 -0.09 23 1 -0.07 0.02 0.02 0.25 -0.01 -0.27 -0.29 -0.17 0.29 7 8 9 A A A Frequencies -- 226.7875 258.3479 357.7999 Red. masses -- 4.7145 4.7856 2.7921 Frc consts -- 0.1429 0.1882 0.2106 IR Inten -- 0.4106 0.8369 1.8022 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 0.02 0.09 -0.01 0.09 0.11 0.02 -0.05 2 6 0.12 -0.04 -0.02 -0.01 0.00 0.11 -0.11 0.00 0.02 3 6 -0.01 -0.07 0.03 0.24 0.00 -0.07 -0.06 0.00 0.13 4 6 -0.12 -0.04 0.02 -0.01 0.00 0.11 -0.11 0.00 0.02 5 6 0.01 -0.07 -0.03 0.24 0.00 -0.07 -0.06 0.00 0.13 6 6 -0.01 -0.04 -0.02 0.09 0.01 0.09 0.11 -0.02 -0.05 7 6 -0.07 0.16 -0.01 -0.05 0.00 -0.12 0.11 0.01 -0.13 8 6 0.07 0.16 0.01 -0.05 0.00 -0.12 0.11 -0.01 -0.13 9 8 0.25 0.02 -0.13 -0.19 0.01 0.04 -0.02 0.01 0.03 10 8 -0.25 0.02 0.13 -0.19 -0.01 0.04 -0.02 -0.01 0.03 11 6 0.00 -0.06 0.00 -0.10 0.00 -0.09 0.01 0.00 -0.02 12 1 0.04 -0.09 -0.07 0.40 -0.01 -0.21 -0.18 0.00 0.23 13 1 -0.04 -0.09 0.07 0.40 0.01 -0.21 -0.18 0.00 0.23 14 1 -0.04 -0.04 0.00 0.11 0.01 0.12 0.26 -0.05 -0.14 15 1 0.04 -0.04 0.00 0.11 -0.01 0.12 0.26 0.05 -0.14 16 1 -0.11 0.22 -0.06 -0.02 0.00 -0.13 0.13 0.00 -0.13 17 1 0.11 0.22 0.06 -0.02 0.00 -0.13 0.13 0.00 -0.13 18 1 0.00 0.08 0.00 0.09 0.00 -0.07 0.08 0.00 -0.01 19 1 0.00 -0.31 0.00 -0.16 0.00 -0.28 -0.01 0.00 -0.09 20 1 -0.31 -0.18 -0.09 -0.06 0.00 0.06 -0.30 -0.01 -0.15 21 1 -0.23 0.09 0.19 -0.02 -0.01 0.17 -0.19 0.00 0.24 22 1 0.31 -0.18 0.09 -0.06 0.00 0.06 -0.30 0.01 -0.15 23 1 0.22 0.09 -0.19 -0.02 0.01 0.17 -0.19 0.00 0.24 10 11 12 A A A Frequencies -- 452.5341 517.8401 558.1665 Red. masses -- 2.6270 4.4206 4.9163 Frc consts -- 0.3170 0.6984 0.9024 IR Inten -- 1.7754 0.6684 0.0527 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.02 -0.04 0.04 0.03 0.13 0.08 0.04 0.05 2 6 0.00 -0.05 0.01 0.05 -0.17 0.17 0.02 -0.09 0.09 3 6 -0.14 0.00 0.15 0.16 0.13 0.04 0.03 0.11 0.15 4 6 0.00 -0.05 -0.01 -0.04 -0.17 -0.17 -0.02 -0.09 -0.09 5 6 0.14 0.00 -0.15 -0.16 0.13 -0.04 -0.03 0.11 -0.15 6 6 -0.08 0.02 0.04 -0.04 0.03 -0.13 -0.08 0.05 -0.05 7 6 -0.10 0.01 0.08 -0.12 0.01 0.13 0.23 0.00 -0.22 8 6 0.10 0.01 -0.08 0.12 0.01 -0.13 -0.23 0.00 0.22 9 8 -0.02 0.02 0.03 -0.01 0.01 0.04 0.02 -0.04 -0.08 10 8 0.02 0.02 -0.03 0.01 0.01 -0.04 -0.02 -0.04 0.08 11 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 12 1 0.42 -0.06 -0.43 -0.37 0.06 0.10 0.07 0.00 -0.30 13 1 -0.42 -0.06 0.43 0.37 0.06 -0.10 -0.07 0.00 0.30 14 1 -0.03 0.01 0.07 0.09 0.01 -0.01 -0.11 0.07 0.11 15 1 0.03 0.01 -0.07 -0.09 0.01 0.01 0.11 0.07 -0.11 16 1 -0.04 0.03 0.03 -0.16 -0.03 0.16 0.25 0.05 -0.24 17 1 0.04 0.02 -0.03 0.16 -0.03 -0.16 -0.25 0.05 0.24 18 1 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 19 1 0.00 0.02 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 20 1 0.12 -0.05 0.10 -0.10 -0.14 -0.23 0.10 -0.05 -0.01 21 1 0.06 -0.08 -0.13 -0.06 -0.13 -0.17 0.04 -0.10 -0.24 22 1 -0.12 -0.05 -0.10 0.10 -0.14 0.23 -0.10 -0.05 0.01 23 1 -0.06 -0.08 0.13 0.06 -0.12 0.17 -0.04 -0.10 0.24 13 14 15 A A A Frequencies -- 571.8154 696.3154 770.5554 Red. masses -- 5.9358 6.8911 5.6697 Frc consts -- 1.1435 1.9686 1.9834 IR Inten -- 1.9466 0.6834 4.7969 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.35 0.03 0.00 0.02 -0.01 -0.04 0.07 0.02 2 6 0.05 0.04 0.19 0.02 0.00 -0.01 -0.02 -0.02 0.03 3 6 -0.15 0.02 -0.16 -0.01 0.00 -0.01 -0.06 -0.04 -0.03 4 6 0.05 -0.04 0.19 0.02 0.00 -0.01 0.01 -0.02 -0.03 5 6 -0.15 -0.02 -0.16 -0.01 0.00 -0.01 0.06 -0.04 0.03 6 6 -0.03 -0.35 0.03 0.00 -0.02 -0.01 0.04 0.07 -0.02 7 6 0.07 0.00 -0.09 0.14 -0.02 0.14 0.12 0.25 0.17 8 6 0.07 0.00 -0.09 0.14 0.02 0.14 -0.12 0.25 -0.17 9 8 0.01 -0.01 0.01 0.01 0.37 0.00 -0.16 -0.15 -0.10 10 8 0.01 0.00 0.01 0.01 -0.37 0.00 0.16 -0.15 0.10 11 6 0.01 0.00 0.01 -0.22 0.00 -0.18 0.00 -0.17 0.00 12 1 0.00 0.19 -0.11 -0.01 0.01 0.00 0.00 -0.03 0.08 13 1 0.00 -0.19 -0.10 -0.01 -0.01 0.00 0.00 -0.03 -0.08 14 1 0.02 -0.33 0.04 0.05 -0.03 -0.04 -0.31 0.13 0.18 15 1 0.02 0.33 0.04 0.05 0.03 -0.04 0.31 0.13 -0.18 16 1 0.11 -0.03 -0.08 -0.17 0.31 -0.08 0.15 0.27 0.15 17 1 0.11 0.03 -0.08 -0.17 -0.31 -0.08 -0.14 0.27 -0.15 18 1 0.02 0.00 0.01 -0.36 0.00 -0.21 0.00 0.09 0.00 19 1 0.02 0.00 0.01 -0.24 0.00 -0.19 0.00 0.13 0.00 20 1 0.16 0.12 0.20 -0.03 -0.03 -0.03 -0.09 -0.04 -0.11 21 1 0.09 0.05 -0.02 -0.02 0.05 0.04 -0.02 -0.04 0.07 22 1 0.16 -0.12 0.20 -0.03 0.03 -0.03 0.09 -0.05 0.11 23 1 0.09 -0.05 -0.02 -0.02 -0.05 0.04 0.02 -0.03 -0.08 16 17 18 A A A Frequencies -- 772.0666 792.4013 829.4247 Red. masses -- 1.2636 1.1542 2.3437 Frc consts -- 0.4438 0.4270 0.9499 IR Inten -- 8.8188 63.8785 11.0573 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.01 0.02 0.02 -0.02 -0.03 0.12 0.02 2 6 -0.09 0.00 0.02 -0.02 -0.01 -0.01 -0.03 -0.04 0.10 3 6 0.01 0.01 0.01 -0.03 -0.01 0.05 -0.10 -0.07 -0.06 4 6 -0.09 0.00 0.02 -0.02 0.01 -0.01 0.03 -0.04 -0.10 5 6 0.01 -0.01 0.01 -0.03 0.01 0.05 0.10 -0.07 0.06 6 6 0.00 0.04 0.01 0.02 -0.02 -0.02 0.03 0.12 -0.02 7 6 0.02 -0.02 -0.03 -0.02 0.02 0.03 -0.07 -0.07 -0.05 8 6 0.02 0.02 -0.03 -0.02 -0.02 0.03 0.07 -0.07 0.05 9 8 0.01 0.02 0.01 0.00 0.00 0.00 0.01 0.02 0.01 10 8 0.01 -0.01 0.01 0.00 0.00 0.00 -0.01 0.02 -0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 12 1 -0.07 -0.01 0.07 0.33 -0.05 -0.30 -0.02 -0.03 0.16 13 1 -0.07 0.01 0.07 0.33 0.05 -0.30 0.02 -0.03 -0.16 14 1 -0.06 0.05 0.04 0.39 -0.09 -0.24 -0.30 0.17 0.13 15 1 -0.06 -0.05 0.04 0.39 0.09 -0.24 0.30 0.17 -0.13 16 1 0.22 0.08 -0.20 -0.11 -0.01 0.08 0.25 0.10 -0.32 17 1 0.22 -0.09 -0.20 -0.11 0.01 0.08 -0.25 0.10 0.32 18 1 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 19 1 0.00 0.00 0.02 0.00 0.00 0.01 0.00 0.05 0.00 20 1 0.30 0.25 0.23 0.11 0.09 0.06 -0.16 -0.05 -0.24 21 1 0.15 -0.24 -0.31 0.06 -0.09 -0.12 -0.04 -0.05 0.09 22 1 0.30 -0.25 0.22 0.11 -0.09 0.06 0.16 -0.05 0.24 23 1 0.15 0.24 -0.31 0.06 0.09 -0.12 0.04 -0.05 -0.09 19 20 21 A A A Frequencies -- 858.8788 860.6550 933.2611 Red. masses -- 1.3221 1.1745 1.7247 Frc consts -- 0.5746 0.5126 0.8850 IR Inten -- 20.4713 19.4910 3.0771 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.07 0.01 0.03 0.03 -0.02 -0.01 -0.08 0.01 2 6 0.00 0.02 -0.01 -0.03 0.01 0.00 -0.06 0.03 -0.05 3 6 0.04 0.03 0.02 0.05 -0.01 -0.03 -0.01 0.04 0.12 4 6 0.00 0.02 0.01 -0.03 -0.02 0.00 0.06 0.03 0.04 5 6 -0.03 0.03 -0.02 0.05 0.01 -0.03 0.01 0.04 -0.12 6 6 0.01 -0.07 -0.01 0.03 -0.02 -0.01 0.01 -0.08 -0.01 7 6 -0.06 0.01 0.02 0.00 0.02 0.01 -0.02 -0.02 0.01 8 6 0.06 0.01 -0.02 0.00 -0.02 0.01 0.02 -0.02 -0.01 9 8 -0.03 -0.01 -0.02 -0.01 0.00 0.00 0.00 -0.01 0.00 10 8 0.03 -0.01 0.02 -0.01 0.00 0.00 0.00 -0.01 0.00 11 6 0.00 -0.02 0.00 -0.01 0.00 0.00 0.00 0.03 0.00 12 1 0.00 0.04 -0.04 -0.28 0.06 0.28 -0.31 0.08 0.18 13 1 -0.03 0.04 0.06 -0.28 -0.06 0.28 0.31 0.08 -0.18 14 1 0.20 -0.10 -0.09 0.15 -0.04 -0.02 -0.43 0.02 0.30 15 1 -0.19 -0.10 0.09 0.17 0.05 -0.03 0.43 0.02 -0.30 16 1 0.41 0.27 -0.40 -0.37 -0.17 0.33 -0.05 0.01 -0.01 17 1 -0.43 0.28 0.42 -0.35 0.15 0.31 0.05 0.01 0.01 18 1 0.00 0.04 0.00 -0.02 0.00 0.00 0.00 0.02 0.00 19 1 0.00 0.08 0.00 -0.01 0.00 0.00 0.00 0.03 0.00 20 1 0.01 0.06 -0.01 0.08 0.13 0.02 -0.07 0.04 -0.07 21 1 0.00 0.03 0.00 0.05 -0.12 -0.09 -0.01 0.06 0.20 22 1 0.00 0.05 0.01 0.08 -0.13 0.02 0.07 0.04 0.07 23 1 0.00 0.04 -0.01 0.05 0.12 -0.09 0.01 0.06 -0.20 22 23 24 A A A Frequencies -- 945.8760 957.8754 978.2812 Red. masses -- 1.4047 1.4637 2.1233 Frc consts -- 0.7405 0.7912 1.1973 IR Inten -- 0.1627 1.4316 45.9765 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.05 -0.01 -0.01 -0.04 0.00 0.00 -0.01 0.00 2 6 -0.03 0.05 -0.05 -0.06 0.01 0.02 0.00 0.00 0.01 3 6 -0.02 0.01 0.06 0.10 0.03 -0.07 -0.01 0.00 0.01 4 6 -0.03 -0.05 -0.05 0.06 0.01 -0.02 0.00 0.00 -0.01 5 6 -0.02 -0.01 0.06 -0.10 0.03 0.07 0.01 0.00 -0.01 6 6 0.06 -0.05 -0.01 0.01 -0.04 0.00 0.00 -0.01 0.00 7 6 0.01 -0.01 -0.02 0.00 -0.01 0.01 0.03 -0.01 0.03 8 6 0.01 0.01 -0.02 0.00 -0.01 -0.01 -0.03 -0.01 -0.03 9 8 0.01 0.01 0.01 0.01 0.00 0.01 -0.01 0.13 0.01 10 8 0.01 -0.01 0.01 -0.01 0.00 -0.01 0.01 0.13 -0.01 11 6 -0.02 0.00 -0.01 0.00 0.01 0.00 0.00 -0.23 0.00 12 1 0.25 -0.01 -0.16 0.40 -0.01 -0.38 -0.03 0.02 0.04 13 1 0.25 0.01 -0.16 -0.40 -0.01 0.38 0.03 0.02 -0.04 14 1 -0.41 0.05 0.32 -0.26 0.02 0.14 -0.05 0.00 0.05 15 1 -0.41 -0.05 0.32 0.26 0.02 -0.14 0.05 0.00 -0.05 16 1 -0.13 -0.18 0.19 -0.02 -0.03 0.03 0.43 -0.29 0.14 17 1 -0.13 0.18 0.19 0.02 -0.03 -0.03 -0.43 -0.29 -0.14 18 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.07 0.00 19 1 -0.02 0.00 -0.01 0.00 -0.01 0.00 0.00 -0.56 0.00 20 1 0.01 0.08 -0.08 -0.13 0.03 -0.18 -0.03 0.02 -0.03 21 1 0.02 -0.15 -0.05 -0.03 0.04 0.18 0.00 0.02 0.00 22 1 0.01 -0.08 -0.08 0.13 0.03 0.18 0.03 0.02 0.03 23 1 0.02 0.15 -0.05 0.03 0.04 -0.18 0.00 0.02 0.00 25 26 27 A A A Frequencies -- 986.9189 1000.9858 1008.2601 Red. masses -- 1.4889 2.3666 1.6369 Frc consts -- 0.8544 1.3971 0.9804 IR Inten -- 1.2113 10.6383 2.0338 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 0.07 0.09 -0.06 -0.07 0.01 2 6 0.00 0.00 0.00 -0.03 0.16 -0.13 0.13 0.01 0.04 3 6 0.00 0.00 0.00 0.04 -0.02 0.01 -0.02 0.02 -0.05 4 6 0.00 0.00 0.00 -0.03 -0.16 -0.13 -0.13 0.01 -0.04 5 6 0.00 0.00 0.00 0.04 0.02 0.01 0.02 0.02 0.05 6 6 0.00 0.00 0.00 -0.02 -0.07 0.09 0.06 -0.07 -0.01 7 6 0.01 0.00 0.00 -0.01 0.01 0.03 -0.01 -0.01 0.00 8 6 0.01 0.00 0.00 -0.01 -0.01 0.03 0.01 -0.01 0.00 9 8 0.03 0.00 -0.04 -0.01 -0.01 -0.02 0.00 0.00 0.00 10 8 0.03 0.00 -0.04 -0.01 0.01 -0.02 0.00 0.00 0.00 11 6 -0.13 0.00 0.14 0.03 0.00 0.03 0.00 0.01 0.00 12 1 0.00 0.00 0.00 -0.01 0.13 0.14 0.15 0.20 0.07 13 1 0.00 0.00 0.00 -0.01 -0.13 0.15 -0.15 0.20 -0.07 14 1 0.00 0.00 -0.01 0.33 -0.11 0.25 -0.28 0.02 0.25 15 1 0.00 0.00 -0.01 0.33 0.11 0.25 0.28 0.02 -0.25 16 1 -0.01 0.01 0.00 0.09 0.26 -0.24 -0.01 0.02 -0.02 17 1 -0.01 -0.01 0.00 0.09 -0.26 -0.24 0.01 0.01 0.02 18 1 0.66 0.00 0.18 0.06 0.00 0.03 0.00 0.01 0.00 19 1 -0.32 0.00 -0.62 0.02 0.00 0.00 0.00 0.01 0.00 20 1 0.01 0.01 0.01 -0.04 -0.24 -0.05 0.15 0.12 0.14 21 1 0.00 0.01 0.00 -0.03 -0.13 -0.08 -0.01 0.13 -0.43 22 1 0.01 -0.01 0.01 -0.04 0.24 -0.05 -0.15 0.12 -0.14 23 1 0.00 -0.01 0.00 -0.03 0.13 -0.09 0.01 0.13 0.43 28 29 30 A A A Frequencies -- 1029.7363 1045.1295 1052.9387 Red. masses -- 1.0697 1.8259 2.1234 Frc consts -- 0.6683 1.1750 1.3871 IR Inten -- 0.3657 41.2226 14.0593 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.01 0.02 0.00 -0.03 -0.08 0.08 0.11 2 6 0.00 0.00 -0.01 0.00 -0.02 0.02 0.04 -0.02 -0.13 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 0.00 4 6 0.00 0.00 0.01 0.00 0.02 0.02 -0.04 -0.01 0.13 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 6 6 0.00 0.01 -0.01 0.02 0.00 -0.03 0.08 0.08 -0.11 7 6 -0.01 0.00 -0.02 0.00 0.03 -0.01 -0.05 -0.02 -0.01 8 6 0.01 0.00 0.02 0.00 -0.03 -0.01 0.05 -0.01 0.01 9 8 -0.02 -0.02 0.02 -0.06 0.05 -0.04 -0.02 0.02 -0.02 10 8 0.02 -0.02 -0.02 -0.06 -0.05 -0.04 0.02 0.02 0.02 11 6 0.00 0.03 0.00 0.17 0.00 0.14 0.00 -0.04 0.00 12 1 0.00 -0.02 -0.01 0.02 -0.02 -0.03 -0.08 -0.30 -0.21 13 1 0.00 -0.02 0.01 0.02 0.02 -0.03 0.08 -0.30 0.21 14 1 -0.01 0.01 -0.01 -0.16 0.03 0.01 -0.23 0.12 0.05 15 1 0.01 0.01 0.01 -0.16 -0.03 0.01 0.23 0.12 -0.05 16 1 -0.07 0.06 -0.05 -0.41 0.40 -0.22 0.05 0.01 -0.06 17 1 0.07 0.06 0.05 -0.41 -0.40 -0.22 -0.05 0.01 0.06 18 1 0.00 0.77 0.00 0.16 0.00 0.11 0.00 -0.05 0.00 19 1 0.00 -0.62 0.00 0.14 0.00 0.13 0.00 0.09 0.00 20 1 0.01 0.00 0.02 -0.01 0.14 -0.06 0.18 -0.13 0.32 21 1 0.01 -0.02 0.00 0.02 -0.03 0.03 0.08 -0.26 0.04 22 1 -0.01 0.00 -0.02 -0.01 -0.14 -0.06 -0.18 -0.13 -0.32 23 1 -0.01 -0.02 0.00 0.02 0.03 0.03 -0.08 -0.26 -0.04 31 32 33 A A A Frequencies -- 1068.6317 1086.3616 1108.8412 Red. masses -- 4.2565 3.3643 1.4946 Frc consts -- 2.8639 2.3393 1.0827 IR Inten -- 1.8349 30.9733 2.3743 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 0.02 0.00 -0.03 0.03 0.01 0.07 0.02 2 6 0.02 0.00 -0.03 -0.01 0.01 -0.01 -0.05 -0.05 -0.04 3 6 0.00 -0.01 0.00 -0.01 0.01 -0.01 0.06 0.06 0.04 4 6 -0.02 0.00 0.03 -0.01 -0.01 -0.01 -0.05 0.05 -0.04 5 6 0.00 -0.01 0.00 -0.01 -0.01 -0.01 0.06 -0.06 0.04 6 6 0.02 0.03 -0.02 0.00 0.03 0.03 0.01 -0.07 0.02 7 6 0.16 -0.03 0.21 -0.15 -0.04 -0.15 0.03 0.00 0.01 8 6 -0.16 -0.03 -0.21 -0.15 0.04 -0.15 0.03 0.00 0.01 9 8 0.14 -0.05 0.12 0.07 0.17 0.04 -0.02 -0.02 -0.01 10 8 -0.14 -0.05 -0.12 0.07 -0.17 0.04 -0.02 0.02 -0.01 11 6 0.00 0.22 0.00 0.12 0.00 0.11 0.00 0.00 0.00 12 1 -0.03 -0.08 -0.03 -0.01 0.01 0.00 0.04 -0.01 0.09 13 1 0.03 -0.08 0.03 -0.01 -0.01 0.00 0.04 0.01 0.09 14 1 -0.04 0.04 0.04 0.16 0.00 0.02 -0.22 -0.05 -0.27 15 1 0.04 0.04 -0.04 0.16 0.00 0.02 -0.22 0.05 -0.27 16 1 0.48 0.09 -0.10 0.02 -0.38 0.12 -0.06 0.04 0.01 17 1 -0.48 0.09 0.10 0.02 0.38 0.12 -0.06 -0.04 0.01 18 1 0.00 -0.22 0.00 0.21 0.00 0.10 -0.03 0.00 -0.01 19 1 0.00 -0.36 0.00 0.12 0.00 0.16 -0.01 0.00 -0.02 20 1 0.04 -0.03 0.08 0.02 -0.31 0.18 0.03 -0.28 0.19 21 1 0.02 -0.06 -0.01 -0.04 0.16 -0.11 -0.07 0.35 -0.31 22 1 -0.04 -0.03 -0.08 0.02 0.31 0.18 0.03 0.28 0.19 23 1 -0.02 -0.06 0.01 -0.04 -0.16 -0.11 -0.07 -0.35 -0.31 34 35 36 A A A Frequencies -- 1142.5856 1143.5498 1168.6046 Red. masses -- 1.1135 1.4772 2.0613 Frc consts -- 0.8565 1.1381 1.6585 IR Inten -- 1.0325 15.2616 119.0466 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.02 -0.05 0.06 0.06 0.01 -0.01 0.02 2 6 -0.07 0.00 0.01 0.01 -0.04 -0.05 -0.01 -0.03 -0.01 3 6 0.00 0.00 0.00 0.05 0.04 0.02 -0.02 -0.01 -0.01 4 6 0.06 0.00 -0.01 0.01 0.04 -0.05 -0.01 0.03 -0.01 5 6 0.00 0.00 0.00 0.05 -0.04 0.02 -0.02 0.01 -0.01 6 6 0.01 0.00 -0.02 -0.05 -0.06 0.06 0.01 0.01 0.02 7 6 0.00 0.00 0.00 -0.05 0.00 -0.01 -0.05 0.00 -0.06 8 6 0.00 0.00 0.00 -0.05 0.00 -0.01 -0.05 0.00 -0.06 9 8 0.00 0.00 0.00 0.02 0.03 0.01 0.11 -0.04 0.09 10 8 0.00 0.00 0.00 0.02 -0.03 0.01 0.11 0.04 0.09 11 6 0.00 0.00 0.00 0.01 0.00 0.01 -0.11 0.00 -0.09 12 1 0.01 0.02 0.01 0.06 0.11 0.12 0.13 0.30 0.08 13 1 -0.01 0.02 -0.01 0.06 -0.11 0.12 0.13 -0.30 0.08 14 1 -0.05 0.00 -0.09 -0.13 -0.07 -0.36 -0.03 0.02 -0.02 15 1 0.05 0.00 0.09 -0.13 0.07 -0.36 -0.03 -0.02 -0.02 16 1 0.00 0.02 -0.02 0.16 -0.06 -0.02 -0.44 0.33 -0.20 17 1 0.00 0.02 0.02 0.16 0.06 -0.02 -0.44 -0.33 -0.20 18 1 0.00 0.00 0.00 0.04 0.00 0.01 0.04 0.00 -0.03 19 1 0.00 -0.01 0.00 0.01 0.00 0.03 -0.03 0.00 0.05 20 1 0.01 -0.51 0.20 -0.11 0.33 -0.29 0.01 -0.04 0.03 21 1 -0.07 0.41 -0.13 0.05 -0.22 0.13 0.01 -0.02 0.02 22 1 -0.01 -0.50 -0.19 -0.11 -0.33 -0.29 0.01 0.04 0.03 23 1 0.07 0.41 0.13 0.05 0.22 0.13 0.01 0.02 0.02 37 38 39 A A A Frequencies -- 1173.5955 1189.7260 1192.1853 Red. masses -- 1.3198 1.0305 1.3217 Frc consts -- 1.0710 0.8594 1.1068 IR Inten -- 54.4963 0.2383 0.7293 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 0.01 0.02 -0.01 0.01 0.00 0.00 0.00 2 6 -0.01 -0.05 -0.01 0.01 -0.01 -0.01 0.00 0.00 0.00 3 6 -0.04 -0.04 -0.02 0.00 0.01 0.01 0.00 0.00 0.00 4 6 -0.01 0.05 -0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 5 6 -0.04 0.04 -0.02 0.00 0.01 -0.01 0.00 0.00 0.00 6 6 0.02 0.03 0.01 -0.02 -0.01 -0.01 0.00 0.00 0.00 7 6 0.03 -0.01 0.02 0.00 0.00 0.00 -0.05 0.06 -0.04 8 6 0.03 0.01 0.02 0.00 0.00 0.00 0.05 0.06 0.04 9 8 -0.04 0.01 -0.03 0.00 0.00 0.00 0.03 -0.05 0.03 10 8 -0.04 -0.01 -0.03 0.00 0.00 0.00 -0.03 -0.05 -0.03 11 6 0.03 0.00 0.03 0.00 0.00 0.00 0.00 0.03 0.00 12 1 0.25 0.60 0.17 0.13 0.31 0.11 0.00 0.00 0.00 13 1 0.25 -0.60 0.17 -0.13 0.31 -0.11 0.00 0.00 0.00 14 1 0.00 0.04 0.04 -0.30 -0.01 -0.49 -0.01 0.00 -0.02 15 1 0.00 -0.04 0.04 0.30 -0.01 0.49 0.01 0.00 0.02 16 1 0.10 -0.10 0.08 0.01 0.01 -0.01 0.38 -0.39 0.22 17 1 0.10 0.10 0.08 -0.01 0.01 0.01 -0.38 -0.39 -0.22 18 1 -0.02 0.00 0.01 0.00 -0.02 0.00 0.00 0.38 0.00 19 1 0.01 0.00 -0.03 0.00 -0.01 0.00 0.00 0.38 0.00 20 1 0.03 -0.06 0.07 0.00 -0.05 0.03 0.02 -0.01 0.01 21 1 0.00 -0.01 0.02 0.04 -0.18 0.06 -0.01 0.01 0.00 22 1 0.03 0.06 0.07 0.00 -0.05 -0.03 -0.02 -0.01 -0.01 23 1 0.00 0.01 0.02 -0.04 -0.18 -0.06 0.01 0.01 0.00 40 41 42 A A A Frequencies -- 1201.3747 1271.8266 1282.0742 Red. masses -- 1.0818 1.1163 1.3953 Frc consts -- 0.9199 1.0639 1.3513 IR Inten -- 8.0485 15.4769 2.9298 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.01 0.00 0.00 0.00 -0.01 -0.03 -0.02 2 6 0.00 -0.04 0.01 -0.02 0.03 -0.06 0.00 0.12 0.01 3 6 0.01 -0.03 0.02 0.00 0.00 0.00 0.01 0.00 0.01 4 6 0.00 0.04 0.01 0.02 0.03 0.06 0.00 -0.12 0.01 5 6 0.01 0.03 0.02 0.00 0.00 0.00 0.01 0.00 0.01 6 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.02 -0.02 7 6 -0.02 0.01 0.00 0.00 0.00 0.00 -0.02 0.01 -0.01 8 6 -0.02 -0.01 0.00 0.00 0.00 0.00 -0.02 -0.01 -0.01 9 8 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 10 8 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 11 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.04 0.00 0.03 12 1 0.02 0.05 0.03 0.00 0.00 0.00 0.06 0.11 0.04 13 1 0.02 -0.05 0.03 0.00 0.00 0.00 0.06 -0.11 0.04 14 1 0.14 0.00 0.28 0.02 0.00 0.04 -0.08 0.01 -0.20 15 1 0.14 0.00 0.28 -0.02 0.00 -0.04 -0.08 -0.01 -0.20 16 1 0.06 0.01 -0.02 0.00 0.00 0.00 -0.01 0.01 -0.01 17 1 0.06 -0.01 -0.02 0.00 0.00 0.00 -0.01 -0.01 -0.01 18 1 -0.01 0.00 0.00 0.00 0.06 0.00 -0.39 0.00 -0.03 19 1 0.00 0.00 -0.01 0.00 0.06 0.00 -0.10 0.00 -0.38 20 1 -0.11 0.32 -0.23 -0.38 -0.18 -0.23 0.23 0.24 0.07 21 1 -0.04 0.37 -0.29 0.24 -0.19 -0.41 -0.19 0.29 0.17 22 1 -0.11 -0.32 -0.23 0.38 -0.18 0.23 0.23 -0.24 0.07 23 1 -0.04 -0.37 -0.29 -0.24 -0.19 0.41 -0.19 -0.29 0.17 43 44 45 A A A Frequencies -- 1284.7783 1287.6822 1301.6523 Red. masses -- 1.5421 1.1822 1.5578 Frc consts -- 1.4998 1.1550 1.5550 IR Inten -- 5.2138 36.4183 5.4430 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 -0.04 0.00 0.02 0.02 -0.01 -0.01 -0.02 2 6 0.01 0.12 0.06 -0.02 -0.04 -0.07 0.00 -0.01 0.00 3 6 0.01 -0.01 0.01 0.00 0.00 0.00 -0.01 0.02 -0.01 4 6 0.01 -0.12 0.06 -0.02 0.04 -0.07 0.00 -0.01 0.00 5 6 0.01 0.01 0.01 0.00 0.00 0.00 0.01 0.02 0.01 6 6 -0.01 0.03 -0.04 0.00 -0.02 0.02 0.01 -0.01 0.02 7 6 0.01 0.01 0.01 0.01 0.00 0.01 -0.06 0.05 -0.05 8 6 0.01 -0.01 0.01 0.01 0.00 0.01 0.06 0.05 0.05 9 8 -0.01 0.01 -0.01 -0.01 0.00 -0.01 -0.05 -0.04 -0.03 10 8 -0.01 -0.01 -0.01 -0.01 0.00 -0.01 0.05 -0.04 0.03 11 6 -0.06 0.00 -0.05 -0.03 0.00 -0.03 0.00 0.14 0.00 12 1 0.07 0.14 0.05 -0.03 -0.06 -0.02 -0.06 -0.13 -0.05 13 1 0.07 -0.14 0.05 -0.03 0.06 -0.02 0.06 -0.13 0.05 14 1 -0.11 0.02 -0.23 0.05 -0.01 0.12 -0.05 -0.01 -0.09 15 1 -0.11 -0.02 -0.23 0.05 0.01 0.12 0.05 -0.01 0.09 16 1 0.03 -0.01 0.02 0.02 -0.01 0.01 0.11 -0.15 0.09 17 1 0.03 0.01 0.02 0.02 0.01 0.01 -0.11 -0.15 -0.09 18 1 0.57 0.00 0.04 0.37 0.00 0.02 0.00 -0.61 0.00 19 1 0.15 0.00 0.56 0.10 0.00 0.36 0.00 -0.64 0.00 20 1 -0.07 0.03 -0.08 0.30 0.18 0.18 -0.05 0.02 -0.05 21 1 0.01 0.09 -0.16 -0.19 0.18 0.34 0.02 0.02 -0.09 22 1 -0.07 -0.03 -0.08 0.30 -0.18 0.18 0.05 0.02 0.05 23 1 0.01 -0.09 -0.16 -0.19 -0.18 0.34 -0.02 0.02 0.09 46 47 48 A A A Frequencies -- 1305.0377 1346.7037 1385.0090 Red. masses -- 1.3362 1.8652 4.6699 Frc consts -- 1.3408 1.9930 5.2780 IR Inten -- 0.2844 20.1989 28.2824 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.02 0.07 -0.03 -0.05 -0.07 -0.01 0.08 -0.15 2 6 -0.01 0.04 0.00 0.04 0.11 0.13 -0.01 -0.03 0.03 3 6 0.03 -0.06 0.02 -0.01 0.03 0.00 0.07 -0.16 0.06 4 6 0.01 0.04 0.00 -0.04 0.11 -0.13 -0.01 0.03 0.03 5 6 -0.03 -0.06 -0.02 0.01 0.03 0.00 0.07 0.16 0.06 6 6 -0.04 0.02 -0.07 0.03 -0.05 0.07 -0.01 -0.08 -0.15 7 6 -0.02 0.01 -0.01 0.00 0.00 0.00 -0.10 0.30 0.02 8 6 0.02 0.01 0.01 0.00 0.00 0.00 -0.10 -0.30 0.02 9 8 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.03 0.03 0.01 10 8 0.01 -0.01 0.01 0.00 0.00 0.00 0.03 -0.03 0.01 11 6 0.00 0.03 0.00 0.00 0.00 0.00 -0.02 0.00 -0.02 12 1 0.19 0.41 0.15 -0.10 -0.20 -0.07 -0.02 0.06 0.07 13 1 -0.20 0.41 -0.15 0.10 -0.20 0.07 -0.02 -0.06 0.07 14 1 0.21 0.01 0.33 -0.02 -0.03 0.01 -0.19 -0.02 0.08 15 1 -0.21 0.01 -0.33 0.02 -0.03 -0.01 -0.19 0.02 0.08 16 1 0.04 -0.04 0.02 -0.01 0.00 0.01 0.38 0.11 0.02 17 1 -0.04 -0.04 -0.02 0.01 0.00 -0.01 0.38 -0.11 0.02 18 1 0.00 -0.15 0.00 0.00 0.00 0.00 -0.03 0.00 -0.02 19 1 0.00 -0.16 0.00 0.00 0.01 0.00 -0.03 0.00 -0.03 20 1 0.03 -0.16 0.10 0.01 -0.39 0.19 0.09 -0.22 0.21 21 1 0.03 -0.16 0.13 0.09 -0.42 0.17 0.01 -0.13 0.11 22 1 -0.03 -0.16 -0.10 -0.01 -0.39 -0.19 0.09 0.22 0.21 23 1 -0.03 -0.16 -0.13 -0.09 -0.42 -0.17 0.01 0.13 0.11 49 50 51 A A A Frequencies -- 1443.7988 1549.5482 1598.5554 Red. masses -- 3.5446 8.6811 7.9401 Frc consts -- 4.3534 12.2810 11.9545 IR Inten -- 2.2479 20.7551 6.9021 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 0.01 -0.18 0.12 -0.13 0.16 0.24 -0.15 0.28 2 6 0.02 -0.01 0.04 0.00 0.02 -0.02 -0.02 0.01 -0.05 3 6 0.07 0.23 0.07 -0.14 0.35 -0.12 -0.26 0.19 -0.23 4 6 0.02 0.01 0.04 0.00 -0.02 -0.02 0.02 0.01 0.05 5 6 0.07 -0.23 0.07 -0.14 -0.35 -0.11 0.26 0.19 0.23 6 6 -0.14 -0.01 -0.18 0.12 0.13 0.16 -0.24 -0.15 -0.28 7 6 0.00 -0.03 0.00 0.01 0.37 -0.02 0.01 0.01 -0.01 8 6 0.00 0.03 0.00 0.01 -0.37 -0.02 -0.01 0.01 0.01 9 8 0.00 0.00 0.00 0.00 0.02 0.00 0.01 0.00 0.00 10 8 0.00 0.00 0.00 0.00 -0.02 0.00 -0.01 0.00 0.00 11 6 0.00 0.00 0.00 -0.02 0.00 -0.02 0.00 0.00 0.00 12 1 0.23 0.19 0.20 0.02 -0.04 -0.06 -0.06 -0.32 0.00 13 1 0.23 -0.19 0.20 0.02 0.04 -0.06 0.06 -0.32 0.00 14 1 0.27 -0.06 0.35 0.07 0.09 0.09 0.03 -0.15 0.10 15 1 0.27 0.06 0.35 0.07 -0.09 0.09 -0.03 -0.15 -0.10 16 1 -0.04 0.00 -0.01 0.16 0.09 0.22 0.00 -0.01 0.02 17 1 -0.04 0.00 -0.01 0.16 -0.09 0.22 0.00 -0.01 -0.02 18 1 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.01 0.00 19 1 0.00 0.00 0.00 -0.02 0.00 0.01 0.00 0.00 0.00 20 1 0.03 -0.08 0.07 -0.04 0.10 -0.09 0.04 -0.05 0.05 21 1 0.01 -0.13 0.15 0.01 0.10 -0.11 -0.02 -0.10 0.16 22 1 0.03 0.08 0.07 -0.04 -0.10 -0.09 -0.04 -0.05 -0.05 23 1 0.01 0.13 0.15 0.01 -0.10 -0.11 0.02 -0.10 -0.16 52 53 54 A A A Frequencies -- 2651.0711 2657.0440 2673.2344 Red. masses -- 1.0787 1.0953 1.0897 Frc consts -- 4.4669 4.5559 4.5880 IR Inten -- 0.1841 25.9301 76.3096 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 0.05 0.00 -0.01 0.00 0.00 0.00 0.06 0.00 -0.02 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.05 0.00 0.01 0.00 0.00 0.00 0.06 0.00 -0.02 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.05 0.00 -0.07 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 15 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 -0.05 0.00 0.74 0.00 0.00 0.00 19 1 0.00 0.00 0.00 -0.64 0.00 0.17 -0.05 0.00 0.01 20 1 0.31 -0.18 -0.36 0.01 0.00 -0.01 -0.30 0.18 0.36 21 1 0.43 0.18 0.16 0.02 0.01 0.01 -0.43 -0.18 -0.16 22 1 -0.31 -0.17 0.36 0.01 0.00 -0.01 -0.30 -0.18 0.36 23 1 -0.43 0.18 -0.16 0.02 -0.01 0.01 -0.43 0.18 -0.16 55 56 57 A A A Frequencies -- 2697.1515 2732.6536 2733.9131 Red. masses -- 1.0403 1.0532 1.0457 Frc consts -- 4.4588 4.6335 4.6052 IR Inten -- 30.3448 8.9777 43.1907 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.01 0.01 2 6 0.00 0.00 0.00 0.01 -0.03 0.03 0.01 -0.02 0.03 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 -0.01 -0.03 -0.03 0.01 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 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 0.01 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.04 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 -0.01 0.01 -0.01 -0.01 0.00 -0.01 13 1 0.00 0.00 0.00 0.01 0.01 0.01 -0.01 0.00 -0.01 14 1 0.00 0.00 0.00 -0.02 -0.13 0.01 0.02 0.12 -0.01 15 1 0.00 0.00 0.00 0.02 -0.13 -0.01 0.02 -0.12 -0.01 16 1 0.01 0.01 0.02 0.01 0.01 0.01 0.00 0.00 0.00 17 1 0.01 -0.01 0.02 -0.01 0.01 -0.01 0.00 0.00 0.00 18 1 -0.09 0.00 0.66 0.00 0.00 0.00 0.00 0.00 0.02 19 1 0.70 0.00 -0.23 0.00 0.00 0.00 0.01 0.00 0.00 20 1 -0.02 0.01 0.02 -0.32 0.16 0.33 0.32 -0.15 -0.33 21 1 -0.01 0.00 0.00 0.45 0.17 0.14 -0.44 -0.16 -0.13 22 1 -0.02 -0.01 0.02 0.32 0.15 -0.33 0.32 0.16 -0.34 23 1 -0.01 0.00 0.00 -0.44 0.17 -0.13 -0.45 0.17 -0.13 58 59 60 A A A Frequencies -- 2737.3013 2741.4258 2747.5207 Red. masses -- 1.0702 1.0714 1.0746 Frc consts -- 4.7244 4.7443 4.7795 IR Inten -- 32.4797 38.6371 176.2946 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.05 0.00 -0.01 0.05 0.00 0.00 -0.02 0.00 2 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 3 6 0.01 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 4 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 5 6 -0.01 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 6 6 -0.01 -0.05 0.00 -0.01 -0.05 0.00 0.00 -0.02 0.00 7 6 0.00 0.01 0.01 0.00 -0.01 -0.01 -0.01 -0.04 -0.03 8 6 0.00 0.01 -0.01 0.00 0.01 -0.01 0.01 -0.04 0.03 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 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 0.08 -0.07 0.09 0.07 -0.07 0.09 0.04 -0.03 0.04 13 1 -0.08 -0.07 -0.09 0.07 0.06 0.08 -0.04 -0.03 -0.04 14 1 0.10 0.62 -0.05 0.10 0.65 -0.06 0.04 0.23 -0.02 15 1 -0.10 0.62 0.05 0.10 -0.64 -0.06 -0.04 0.23 0.02 16 1 -0.06 -0.16 -0.17 0.05 0.12 0.13 0.17 0.44 0.46 17 1 0.06 -0.16 0.17 0.05 -0.12 0.13 -0.17 0.44 -0.46 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.06 0.03 0.06 -0.05 0.02 0.05 -0.01 0.00 0.01 21 1 0.09 0.03 0.03 0.09 0.03 0.03 0.02 0.01 0.01 22 1 0.06 0.03 -0.06 -0.05 -0.02 0.05 0.01 0.00 -0.01 23 1 -0.09 0.03 -0.03 0.09 -0.03 0.03 -0.02 0.01 -0.01 61 62 63 A A A Frequencies -- 2752.6336 2759.1092 2770.1358 Red. masses -- 1.0806 1.0699 1.0777 Frc consts -- 4.8239 4.7988 4.8727 IR Inten -- 80.6111 75.0493 144.5448 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.01 0.00 0.01 0.03 0.03 0.03 -0.03 -0.02 -0.04 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.01 0.00 0.01 -0.03 0.03 -0.03 -0.03 0.02 -0.04 6 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 7 6 -0.01 -0.04 -0.04 0.00 0.00 0.00 0.00 -0.01 -0.01 8 6 -0.01 0.04 -0.04 0.00 0.00 0.00 0.00 0.01 -0.01 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 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 -0.10 0.09 -0.12 0.38 -0.34 0.46 0.37 -0.34 0.44 13 1 -0.10 -0.09 -0.12 -0.38 -0.34 -0.46 0.37 0.34 0.44 14 1 -0.02 -0.15 0.01 -0.03 -0.15 0.01 -0.03 -0.16 0.01 15 1 -0.02 0.15 0.01 0.03 -0.15 -0.01 -0.03 0.16 0.01 16 1 0.17 0.44 0.47 0.00 -0.01 -0.01 0.04 0.09 0.10 17 1 0.17 -0.44 0.47 0.00 -0.01 0.01 0.04 -0.09 0.10 18 1 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 -0.01 19 1 -0.02 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 20 1 0.01 -0.01 -0.01 0.00 0.00 0.00 0.02 -0.01 -0.02 21 1 -0.02 -0.01 -0.01 -0.01 0.00 0.00 -0.03 -0.01 -0.01 22 1 0.01 0.01 -0.01 0.00 0.00 0.00 0.02 0.01 -0.02 23 1 -0.02 0.01 -0.01 0.01 0.00 0.00 -0.03 0.01 -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 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 8 and mass 15.99491 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 1 and mass 1.00783 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 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 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 -- 949.876811643.890011763.77251 X 0.99984 0.00001 0.01797 Y -0.00001 1.00000 0.00008 Z -0.01797 -0.00008 0.99984 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09118 0.05269 0.04911 Rotational constants (GHZ): 1.89997 1.09785 1.02323 1 imaginary frequencies ignored. Zero-point vibrational energy 469174.6 (Joules/Mol) 112.13543 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 130.64 161.28 239.46 299.10 308.61 (Kelvin) 326.30 371.70 514.79 651.09 745.06 803.08 822.71 1001.84 1108.66 1110.83 1140.09 1193.36 1235.73 1238.29 1342.75 1360.90 1378.17 1407.53 1419.95 1440.19 1450.66 1481.56 1503.71 1514.94 1537.52 1563.03 1595.37 1643.92 1645.31 1681.36 1688.54 1711.75 1715.29 1728.51 1829.87 1844.62 1848.51 1852.69 1872.79 1877.66 1937.60 1992.72 2077.30 2229.45 2299.96 3814.30 3822.89 3846.18 3880.59 3931.67 3933.49 3938.36 3944.30 3953.06 3960.42 3969.74 3985.60 Zero-point correction= 0.178699 (Hartree/Particle) Thermal correction to Energy= 0.188136 Thermal correction to Enthalpy= 0.189080 Thermal correction to Gibbs Free Energy= 0.144340 Sum of electronic and zero-point Energies= 0.173266 Sum of electronic and thermal Energies= 0.182703 Sum of electronic and thermal Enthalpies= 0.183647 Sum of electronic and thermal Free Energies= 0.138907 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 118.057 37.563 94.164 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.400 Vibrational 116.280 31.602 23.796 Vibration 1 0.602 1.956 3.643 Vibration 2 0.607 1.939 3.232 Vibration 3 0.624 1.884 2.475 Vibration 4 0.641 1.829 2.062 Vibration 5 0.644 1.819 2.005 Vibration 6 0.650 1.800 1.904 Vibration 7 0.667 1.749 1.673 Vibration 8 0.733 1.559 1.132 Vibration 9 0.811 1.355 0.788 Vibration 10 0.873 1.210 0.615 Vibration 11 0.914 1.122 0.528 Vibration 12 0.928 1.092 0.501 Q Log10(Q) Ln(Q) Total Bot 0.405900D-66 -66.391581 -152.872264 Total V=0 0.637035D+16 15.804163 36.390430 Vib (Bot) 0.926835D-80 -80.032998 -184.282787 Vib (Bot) 1 0.226411D+01 0.354898 0.817184 Vib (Bot) 2 0.182629D+01 0.261570 0.602288 Vib (Bot) 3 0.121227D+01 0.083598 0.192492 Vib (Bot) 4 0.956213D+00 -0.019445 -0.044774 Vib (Bot) 5 0.924281D+00 -0.034196 -0.078739 Vib (Bot) 6 0.869684D+00 -0.060638 -0.139625 Vib (Bot) 7 0.752432D+00 -0.123533 -0.284445 Vib (Bot) 8 0.513020D+00 -0.289865 -0.667440 Vib (Bot) 9 0.378168D+00 -0.422315 -0.972415 Vib (Bot) 10 0.312323D+00 -0.505396 -1.163718 Vib (Bot) 11 0.278949D+00 -0.554476 -1.276727 Vib (Bot) 12 0.268669D+00 -0.570782 -1.314273 Vib (V=0) 0.145461D+03 2.162746 4.979907 Vib (V=0) 1 0.281867D+01 0.450044 1.036264 Vib (V=0) 2 0.239350D+01 0.379033 0.872757 Vib (V=0) 3 0.181133D+01 0.257998 0.594062 Vib (V=0) 4 0.157905D+01 0.198395 0.456822 Vib (V=0) 5 0.155085D+01 0.190571 0.438806 Vib (V=0) 6 0.150317D+01 0.177008 0.407576 Vib (V=0) 7 0.140341D+01 0.147185 0.338907 Vib (V=0) 8 0.121637D+01 0.085067 0.195873 Vib (V=0) 9 0.112691D+01 0.051888 0.119476 Vib (V=0) 10 0.108953D+01 0.037239 0.085746 Vib (V=0) 11 0.107255D+01 0.030417 0.070038 Vib (V=0) 12 0.106761D+01 0.028413 0.065424 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.594070D+06 5.773838 13.294753 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000064061 0.000013280 0.000044597 2 6 -0.000003371 0.000005434 -0.000019077 3 6 0.000006290 0.000031110 0.000006649 4 6 -0.000005548 -0.000001879 -0.000026302 5 6 0.000014766 -0.000024173 0.000000873 6 6 0.000048808 -0.000023818 0.000044180 7 6 -0.000063448 -0.000019039 -0.000028731 8 6 -0.000055556 0.000023743 -0.000019360 9 8 -0.000009740 -0.000006200 -0.000015582 10 8 0.000005256 -0.000004158 -0.000008801 11 6 -0.000004025 0.000004034 0.000009727 12 1 -0.000002606 -0.000000428 -0.000003006 13 1 -0.000003382 0.000000522 -0.000003487 14 1 -0.000003043 0.000005052 -0.000001639 15 1 -0.000005345 -0.000007912 -0.000003907 16 1 0.000002763 0.000005816 0.000007836 17 1 0.000012940 -0.000002374 0.000011520 18 1 0.000002408 -0.000000339 -0.000001558 19 1 -0.000000913 0.000000952 0.000001494 20 1 0.000001165 0.000000175 -0.000003408 21 1 -0.000000376 -0.000000766 0.000009068 22 1 0.000000847 0.000000607 -0.000001976 23 1 -0.000001951 0.000000362 0.000000888 ------------------------------------------------------------------- Cartesian Forces: Max 0.000064061 RMS 0.000018932 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000044392 RMS 0.000006699 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 --- -0.08694 0.00102 0.00217 0.00303 0.00348 Eigenvalues --- 0.00868 0.00923 0.01011 0.01200 0.01382 Eigenvalues --- 0.01487 0.01737 0.01857 0.01989 0.02035 Eigenvalues --- 0.02482 0.02589 0.02736 0.02921 0.03107 Eigenvalues --- 0.03701 0.04156 0.04582 0.04704 0.04950 Eigenvalues --- 0.05111 0.05199 0.05330 0.05718 0.06449 Eigenvalues --- 0.07392 0.07615 0.08081 0.08248 0.09793 Eigenvalues --- 0.10110 0.10205 0.10552 0.13040 0.17035 Eigenvalues --- 0.21051 0.22277 0.22752 0.23458 0.23807 Eigenvalues --- 0.24259 0.24945 0.25131 0.26376 0.26401 Eigenvalues --- 0.26720 0.27017 0.27697 0.28967 0.30687 Eigenvalues --- 0.30992 0.32300 0.33439 0.34462 0.41447 Eigenvalues --- 0.48529 0.49054 0.58102 Eigenvectors required to have negative eigenvalues: R3 R16 D76 D74 D80 1 0.51445 0.46927 -0.20633 0.17945 0.17911 D75 R18 D71 R19 R5 1 -0.17885 0.16591 0.16500 -0.16105 0.15916 Angle between quadratic step and forces= 89.93 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00021614 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84870 -0.00002 0.00000 -0.00007 -0.00007 2.84864 R2 2.62787 0.00000 0.00000 0.00010 0.00010 2.62797 R3 4.05243 0.00004 0.00000 0.00006 0.00006 4.05249 R4 2.05904 -0.00001 0.00000 -0.00003 -0.00003 2.05901 R5 4.46260 0.00001 0.00000 -0.00004 -0.00004 4.46256 R6 2.91199 0.00001 0.00000 0.00001 0.00001 2.91200 R7 2.09784 0.00000 0.00000 0.00000 0.00000 2.09784 R8 2.09493 0.00000 0.00000 0.00001 0.00001 2.09494 R9 2.65766 0.00003 0.00000 -0.00008 -0.00008 2.65757 R10 2.05101 0.00000 0.00000 0.00000 0.00000 2.05101 R11 2.84867 -0.00002 0.00000 -0.00003 -0.00003 2.84863 R12 2.09782 0.00000 0.00000 0.00002 0.00002 2.09784 R13 2.09495 0.00001 0.00000 -0.00001 -0.00001 2.09494 R14 2.62780 0.00001 0.00000 0.00017 0.00017 2.62797 R15 2.05102 0.00000 0.00000 -0.00001 -0.00001 2.05101 R16 4.05321 0.00004 0.00000 -0.00071 -0.00071 4.05249 R17 2.05902 0.00000 0.00000 -0.00001 -0.00001 2.05901 R18 4.46298 0.00001 0.00000 -0.00042 -0.00042 4.46256 R19 2.64711 0.00000 0.00000 0.00013 0.00013 2.64724 R20 2.66906 -0.00001 0.00000 -0.00005 -0.00005 2.66901 R21 2.02848 0.00000 0.00000 0.00000 0.00000 2.02848 R22 2.66900 0.00000 0.00000 0.00001 0.00001 2.66901 R23 2.02846 0.00000 0.00000 0.00002 0.00002 2.02848 R24 2.74458 0.00000 0.00000 0.00000 0.00000 2.74458 R25 4.52938 0.00001 0.00000 0.00168 0.00168 4.53106 R26 2.74458 0.00000 0.00000 0.00001 0.00001 2.74458 R27 2.07410 0.00000 0.00000 0.00000 0.00000 2.07410 R28 2.07529 0.00000 0.00000 -0.00001 -0.00001 2.07528 A1 2.09765 0.00000 0.00000 0.00000 0.00000 2.09765 A2 1.69723 -0.00001 0.00000 -0.00012 -0.00012 1.69711 A3 2.00363 0.00000 0.00000 0.00005 0.00005 2.00368 A4 2.14586 -0.00001 0.00000 -0.00016 -0.00016 2.14570 A5 1.66888 0.00001 0.00000 0.00014 0.00014 1.66902 A6 2.10639 0.00000 0.00000 -0.00003 -0.00003 2.10636 A7 1.54308 0.00001 0.00000 0.00022 0.00022 1.54331 A8 1.71097 0.00000 0.00000 -0.00007 -0.00007 1.71090 A9 1.38667 0.00000 0.00000 -0.00015 -0.00015 1.38652 A10 1.96890 0.00000 0.00000 -0.00004 -0.00004 1.96886 A11 1.88373 0.00000 0.00000 0.00003 0.00003 1.88375 A12 1.91818 0.00000 0.00000 0.00002 0.00002 1.91820 A13 1.91229 0.00000 0.00000 -0.00001 -0.00001 1.91228 A14 1.93014 0.00000 0.00000 0.00001 0.00001 1.93016 A15 1.84596 0.00000 0.00000 -0.00001 -0.00001 1.84595 A16 2.05851 0.00000 0.00000 -0.00002 -0.00002 2.05849 A17 2.11458 0.00000 0.00000 -0.00004 -0.00004 2.11454 A18 2.09693 0.00000 0.00000 0.00005 0.00005 2.09698 A19 1.96886 0.00000 0.00000 0.00000 0.00000 1.96886 A20 1.91233 0.00000 0.00000 -0.00005 -0.00005 1.91228 A21 1.93013 0.00000 0.00000 0.00002 0.00002 1.93016 A22 1.88381 0.00000 0.00000 -0.00006 -0.00006 1.88375 A23 1.91808 0.00000 0.00000 0.00012 0.00012 1.91820 A24 1.84599 0.00000 0.00000 -0.00004 -0.00004 1.84595 A25 2.05855 0.00000 0.00000 -0.00006 -0.00006 2.05849 A26 2.09691 0.00000 0.00000 0.00007 0.00007 2.09698 A27 2.11457 0.00000 0.00000 -0.00003 -0.00003 2.11454 A28 2.09779 0.00000 0.00000 -0.00014 -0.00014 2.09765 A29 1.69690 -0.00001 0.00000 0.00021 0.00021 1.69711 A30 2.00365 0.00000 0.00000 0.00003 0.00003 2.00368 A31 2.14539 -0.00001 0.00000 0.00031 0.00031 2.14570 A32 1.66883 0.00001 0.00000 0.00019 0.00019 1.66902 A33 2.10640 0.00000 0.00000 -0.00004 -0.00004 2.10636 A34 1.54326 0.00001 0.00000 0.00004 0.00004 1.54331 A35 1.71095 0.00000 0.00000 -0.00005 -0.00005 1.71090 A36 1.38652 0.00000 0.00000 0.00000 0.00000 1.38652 A37 1.88097 0.00000 0.00000 -0.00007 -0.00007 1.88089 A38 1.79100 0.00000 0.00000 0.00025 0.00025 1.79125 A39 1.90601 0.00000 0.00000 -0.00003 -0.00003 1.90598 A40 2.30115 0.00001 0.00000 0.00003 0.00003 2.30117 A41 1.94100 0.00000 0.00000 -0.00004 -0.00004 1.94096 A42 1.88083 0.00000 0.00000 0.00006 0.00006 1.88089 A43 1.79096 0.00000 0.00000 0.00029 0.00029 1.79125 A44 1.90602 0.00000 0.00000 -0.00004 -0.00004 1.90598 A45 2.30131 0.00000 0.00000 -0.00013 -0.00013 2.30118 A46 1.94103 0.00000 0.00000 -0.00007 -0.00007 1.94096 A47 1.87451 0.00000 0.00000 0.00001 0.00001 1.87452 A48 1.58254 -0.00001 0.00000 -0.00037 -0.00037 1.58216 A49 1.52771 0.00000 0.00000 -0.00057 -0.00057 1.52713 A50 1.87449 0.00000 0.00000 0.00004 0.00004 1.87452 A51 1.86182 0.00000 0.00000 -0.00003 -0.00003 1.86179 A52 1.89785 0.00000 0.00000 0.00002 0.00002 1.89787 A53 1.88856 0.00000 0.00000 -0.00001 -0.00001 1.88855 A54 1.89788 0.00000 0.00000 0.00000 0.00000 1.89787 A55 1.88855 0.00000 0.00000 0.00000 0.00000 1.88855 A56 2.02281 0.00000 0.00000 0.00002 0.00002 2.02283 A57 1.87832 0.00001 0.00000 -0.00041 -0.00041 1.87791 D1 -0.58687 0.00000 0.00000 0.00004 0.00004 -0.58683 D2 1.52835 0.00000 0.00000 0.00002 0.00002 1.52837 D3 -2.74964 0.00000 0.00000 0.00003 0.00003 -2.74961 D4 1.17320 0.00000 0.00000 0.00012 0.00012 1.17332 D5 -2.99476 0.00000 0.00000 0.00011 0.00011 -2.99466 D6 -0.98957 0.00000 0.00000 0.00012 0.00012 -0.98945 D7 2.95954 0.00000 0.00000 -0.00001 -0.00001 2.95954 D8 -1.20842 0.00000 0.00000 -0.00002 -0.00002 -1.20844 D9 0.79677 0.00000 0.00000 -0.00001 -0.00001 0.79676 D10 1.32958 0.00000 0.00000 0.00023 0.00023 1.32982 D11 -2.83838 0.00000 0.00000 0.00022 0.00022 -2.83816 D12 -0.83319 0.00000 0.00000 0.00023 0.00023 -0.83296 D13 0.61594 0.00000 0.00000 0.00008 0.00008 0.61602 D14 -2.69907 -0.00001 0.00000 0.00007 0.00007 -2.69900 D15 -1.16012 0.00000 0.00000 0.00015 0.00015 -1.15998 D16 1.80805 0.00000 0.00000 0.00013 0.00013 1.80818 D17 -2.95443 0.00000 0.00000 0.00015 0.00015 -2.95427 D18 0.01375 0.00000 0.00000 0.00014 0.00014 0.01389 D19 -1.61512 0.00000 0.00000 0.00012 0.00012 -1.61501 D20 1.35305 0.00000 0.00000 0.00010 0.00010 1.35315 D21 -1.10265 0.00000 0.00000 -0.00025 -0.00025 -1.10290 D22 0.90793 0.00000 0.00000 -0.00019 -0.00019 0.90774 D23 1.01712 0.00000 0.00000 -0.00024 -0.00024 1.01688 D24 3.02771 0.00000 0.00000 -0.00018 -0.00018 3.02752 D25 -3.13456 0.00000 0.00000 -0.00026 -0.00026 -3.13482 D26 -1.12398 0.00000 0.00000 -0.00020 -0.00020 -1.12418 D27 0.00030 0.00000 0.00000 -0.00030 -0.00030 0.00000 D28 2.09932 0.00000 0.00000 -0.00040 -0.00040 2.09891 D29 -2.15570 0.00000 0.00000 -0.00047 -0.00047 -2.15617 D30 -2.09861 0.00000 0.00000 -0.00030 -0.00030 -2.09891 D31 0.00040 0.00000 0.00000 -0.00040 -0.00040 0.00000 D32 2.02858 0.00000 0.00000 -0.00047 -0.00047 2.02810 D33 2.15646 0.00000 0.00000 -0.00029 -0.00029 2.15617 D34 -2.02771 0.00000 0.00000 -0.00039 -0.00039 -2.02810 D35 0.00046 0.00000 0.00000 -0.00046 -0.00046 0.00000 D36 -0.00009 0.00000 0.00000 0.00009 0.00009 0.00000 D37 2.96995 0.00000 0.00000 0.00002 0.00002 2.96997 D38 -2.97009 0.00000 0.00000 0.00012 0.00012 -2.96997 D39 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 D40 0.58637 0.00000 0.00000 0.00046 0.00046 0.58683 D41 -1.17346 0.00000 0.00000 0.00014 0.00014 -1.17332 D42 -2.95963 0.00000 0.00000 0.00009 0.00009 -2.95954 D43 -1.33008 0.00000 0.00000 0.00026 0.00026 -1.32982 D44 -1.52893 0.00000 0.00000 0.00056 0.00056 -1.52838 D45 2.99442 0.00000 0.00000 0.00024 0.00024 2.99466 D46 1.20825 0.00000 0.00000 0.00019 0.00019 1.20844 D47 2.83780 0.00000 0.00000 0.00036 0.00036 2.83816 D48 2.74903 0.00000 0.00000 0.00058 0.00058 2.74961 D49 0.98920 0.00000 0.00000 0.00026 0.00026 0.98945 D50 -0.79697 0.00000 0.00000 0.00021 0.00021 -0.79676 D51 0.83258 0.00000 0.00000 0.00038 0.00038 0.83296 D52 1.45333 0.00000 0.00000 0.00024 0.00024 1.45357 D53 -0.73170 -0.00001 0.00000 0.00014 0.00014 -0.73157 D54 -2.76086 0.00000 0.00000 0.00017 0.00017 -2.76070 D55 -0.61567 0.00000 0.00000 -0.00035 -0.00035 -0.61602 D56 1.15999 0.00000 0.00000 -0.00002 -0.00002 1.15998 D57 2.95424 0.00000 0.00000 0.00003 0.00003 2.95427 D58 1.61501 0.00000 0.00000 0.00000 0.00000 1.61501 D59 2.69929 0.00001 0.00000 -0.00029 -0.00029 2.69900 D60 -1.80823 0.00000 0.00000 0.00004 0.00004 -1.80818 D61 -0.01398 0.00000 0.00000 0.00009 0.00009 -0.01389 D62 -1.35322 0.00000 0.00000 0.00006 0.00006 -1.35315 D63 1.10314 0.00000 0.00000 -0.00024 -0.00024 1.10290 D64 -0.90738 0.00000 0.00000 -0.00036 -0.00036 -0.90774 D65 -1.01670 0.00000 0.00000 -0.00018 -0.00018 -1.01688 D66 -3.02723 0.00000 0.00000 -0.00029 -0.00029 -3.02752 D67 3.13499 0.00000 0.00000 -0.00017 -0.00017 3.13482 D68 1.12447 0.00000 0.00000 -0.00029 -0.00029 1.12418 D69 -0.00024 0.00000 0.00000 0.00024 0.00024 0.00000 D70 1.93289 0.00001 0.00000 0.00059 0.00059 1.93347 D71 -1.80663 0.00002 0.00000 0.00009 0.00009 -1.80654 D72 -1.93347 0.00000 0.00000 -0.00001 -0.00001 -1.93347 D73 -0.00034 0.00000 0.00000 0.00034 0.00034 0.00000 D74 2.54333 0.00001 0.00000 -0.00015 -0.00015 2.54318 D75 1.80644 -0.00001 0.00000 0.00010 0.00010 1.80654 D76 -2.54363 -0.00001 0.00000 0.00045 0.00045 -2.54317 D77 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D78 -1.95640 0.00000 0.00000 0.00018 0.00018 -1.95621 D79 0.03596 0.00000 0.00000 0.00021 0.00021 0.03617 D80 2.71070 0.00001 0.00000 0.00015 0.00015 2.71085 D81 1.95677 0.00000 0.00000 -0.00056 -0.00056 1.95621 D82 0.42745 0.00000 0.00000 0.00016 0.00016 0.42761 D83 -0.03541 0.00000 0.00000 -0.00075 -0.00075 -0.03617 D84 -1.56473 0.00000 0.00000 -0.00004 -0.00004 -1.56477 D85 -2.71051 -0.00001 0.00000 -0.00034 -0.00034 -2.71085 D86 2.04335 -0.00001 0.00000 0.00038 0.00038 2.04373 D87 0.05636 0.00000 0.00000 0.00087 0.00087 0.05722 D88 -1.98768 0.00000 0.00000 0.00088 0.00088 -1.98680 D89 2.08482 0.00000 0.00000 0.00084 0.00084 2.08566 D90 1.62595 0.00000 0.00000 0.00029 0.00029 1.62625 D91 -0.41808 0.00000 0.00000 0.00031 0.00031 -0.41777 D92 -2.62877 0.00000 0.00000 0.00027 0.00027 -2.62850 D93 0.04212 0.00000 0.00000 -0.00015 -0.00015 0.04197 D94 -1.83218 0.00000 0.00000 -0.00017 -0.00017 -1.83235 D95 -0.05656 0.00000 0.00000 -0.00066 -0.00066 -0.05722 D96 1.98746 0.00000 0.00000 -0.00066 -0.00066 1.98680 D97 -2.08503 0.00000 0.00000 -0.00063 -0.00063 -2.08566 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001034 0.001800 YES RMS Displacement 0.000216 0.001200 YES Predicted change in Energy=-2.008459D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5075 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3906 -DE/DX = 0.0 ! ! R3 R(1,7) 2.1445 -DE/DX = 0.0 ! ! R4 R(1,15) 1.0896 -DE/DX = 0.0 ! ! R5 R(1,16) 2.3615 -DE/DX = 0.0 ! ! R6 R(2,4) 1.541 -DE/DX = 0.0 ! ! R7 R(2,22) 1.1101 -DE/DX = 0.0 ! ! R8 R(2,23) 1.1086 -DE/DX = 0.0 ! ! R9 R(3,5) 1.4064 -DE/DX = 0.0 ! ! R10 R(3,13) 1.0853 -DE/DX = 0.0 ! ! R11 R(4,6) 1.5074 -DE/DX = 0.0 ! ! R12 R(4,20) 1.1101 -DE/DX = 0.0 ! ! R13 R(4,21) 1.1086 -DE/DX = 0.0 ! ! R14 R(5,6) 1.3906 -DE/DX = 0.0 ! ! R15 R(5,12) 1.0854 -DE/DX = 0.0 ! ! R16 R(6,8) 2.1449 -DE/DX = 0.0 ! ! R17 R(6,14) 1.0896 -DE/DX = 0.0 ! ! R18 R(6,17) 2.3617 -DE/DX = 0.0 ! ! R19 R(7,8) 1.4008 -DE/DX = 0.0 ! ! R20 R(7,10) 1.4124 -DE/DX = 0.0 ! ! R21 R(7,16) 1.0734 -DE/DX = 0.0 ! ! R22 R(8,9) 1.4124 -DE/DX = 0.0 ! ! R23 R(8,17) 1.0734 -DE/DX = 0.0 ! ! R24 R(9,11) 1.4524 -DE/DX = 0.0 ! ! R25 R(9,21) 2.3968 -DE/DX = 0.0 ! ! R26 R(10,11) 1.4524 -DE/DX = 0.0 ! ! R27 R(11,18) 1.0976 -DE/DX = 0.0 ! ! R28 R(11,19) 1.0982 -DE/DX = 0.0 ! ! A1 A(2,1,3) 120.1863 -DE/DX = 0.0 ! ! A2 A(2,1,7) 97.2443 -DE/DX = 0.0 ! ! A3 A(2,1,15) 114.7995 -DE/DX = 0.0 ! ! A4 A(2,1,16) 122.9486 -DE/DX = 0.0 ! ! A5 A(3,1,7) 95.6198 -DE/DX = 0.0 ! ! A6 A(3,1,15) 120.6875 -DE/DX = 0.0 ! ! A7 A(3,1,16) 88.4122 -DE/DX = 0.0 ! ! A8 A(7,1,15) 98.0316 -DE/DX = 0.0 ! ! A9 A(15,1,16) 79.4505 -DE/DX = 0.0 ! ! A10 A(1,2,4) 112.8096 -DE/DX = 0.0 ! ! A11 A(1,2,22) 107.9296 -DE/DX = 0.0 ! ! A12 A(1,2,23) 109.9035 -DE/DX = 0.0 ! ! A13 A(4,2,22) 109.5662 -DE/DX = 0.0 ! ! A14 A(4,2,23) 110.589 -DE/DX = 0.0 ! ! A15 A(22,2,23) 105.7656 -DE/DX = 0.0 ! ! A16 A(1,3,5) 117.9438 -DE/DX = 0.0 ! ! A17 A(1,3,13) 121.1565 -DE/DX = 0.0 ! ! A18 A(5,3,13) 120.1454 -DE/DX = 0.0 ! ! A19 A(2,4,6) 112.8074 -DE/DX = 0.0 ! ! A20 A(2,4,20) 109.5684 -DE/DX = 0.0 ! ! A21 A(2,4,21) 110.5885 -DE/DX = 0.0 ! ! A22 A(6,4,20) 107.9343 -DE/DX = 0.0 ! ! A23 A(6,4,21) 109.8978 -DE/DX = 0.0 ! ! A24 A(20,4,21) 105.7674 -DE/DX = 0.0 ! ! A25 A(3,5,6) 117.9461 -DE/DX = 0.0 ! ! A26 A(3,5,12) 120.1441 -DE/DX = 0.0 ! ! A27 A(6,5,12) 121.156 -DE/DX = 0.0 ! ! A28 A(4,6,5) 120.1944 -DE/DX = 0.0 ! ! A29 A(4,6,8) 97.2252 -DE/DX = 0.0 ! ! A30 A(4,6,14) 114.8007 -DE/DX = 0.0 ! ! A31 A(4,6,17) 122.9218 -DE/DX = 0.0 ! ! A32 A(5,6,8) 95.6167 -DE/DX = 0.0 ! ! A33 A(5,6,14) 120.6876 -DE/DX = 0.0 ! ! A34 A(5,6,17) 88.4226 -DE/DX = 0.0 ! ! A35 A(8,6,14) 98.0305 -DE/DX = 0.0 ! ! A36 A(14,6,17) 79.4418 -DE/DX = 0.0 ! ! A37 A(1,7,8) 107.7714 -DE/DX = 0.0 ! ! A38 A(1,7,10) 102.6168 -DE/DX = 0.0 ! ! A39 A(8,7,10) 109.2064 -DE/DX = 0.0 ! ! A40 A(8,7,16) 131.8461 -DE/DX = 0.0 ! ! A41 A(10,7,16) 111.2112 -DE/DX = 0.0 ! ! A42 A(6,8,7) 107.7637 -DE/DX = 0.0 ! ! A43 A(6,8,9) 102.6147 -DE/DX = 0.0 ! ! A44 A(7,8,9) 109.2069 -DE/DX = 0.0 ! ! A45 A(7,8,17) 131.8553 -DE/DX = 0.0 ! ! A46 A(9,8,17) 111.2126 -DE/DX = 0.0 ! ! A47 A(8,9,11) 107.4018 -DE/DX = 0.0 ! ! A48 A(8,9,21) 90.6727 -DE/DX = 0.0 ! ! A49 A(11,9,21) 87.5312 -DE/DX = 0.0 ! ! A50 A(7,10,11) 107.4002 -DE/DX = 0.0 ! ! A51 A(9,11,10) 106.6745 -DE/DX = 0.0 ! ! A52 A(9,11,18) 108.739 -DE/DX = 0.0 ! ! A53 A(9,11,19) 108.2065 -DE/DX = 0.0 ! ! A54 A(10,11,18) 108.7404 -DE/DX = 0.0 ! ! A55 A(10,11,19) 108.206 -DE/DX = 0.0 ! ! A56 A(18,11,19) 115.8984 -DE/DX = 0.0 ! ! A57 A(4,21,9) 107.6196 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) -33.6252 -DE/DX = 0.0 ! ! D2 D(3,1,2,22) 87.5681 -DE/DX = 0.0 ! ! D3 D(3,1,2,23) -157.5428 -DE/DX = 0.0 ! ! D4 D(7,1,2,4) 67.2193 -DE/DX = 0.0 ! ! D5 D(7,1,2,22) -171.5874 -DE/DX = 0.0 ! ! D6 D(7,1,2,23) -56.6984 -DE/DX = 0.0 ! ! D7 D(15,1,2,4) 169.5694 -DE/DX = 0.0 ! ! D8 D(15,1,2,22) -69.2372 -DE/DX = 0.0 ! ! D9 D(15,1,2,23) 45.6518 -DE/DX = 0.0 ! ! D10 D(16,1,2,4) 76.1794 -DE/DX = 0.0 ! ! D11 D(16,1,2,22) -162.6272 -DE/DX = 0.0 ! ! D12 D(16,1,2,23) -47.7382 -DE/DX = 0.0 ! ! D13 D(2,1,3,5) 35.2907 -DE/DX = 0.0 ! ! D14 D(2,1,3,13) -154.6453 -DE/DX = 0.0 ! ! D15 D(7,1,3,5) -66.4701 -DE/DX = 0.0 ! ! D16 D(7,1,3,13) 103.5939 -DE/DX = 0.0 ! ! D17 D(15,1,3,5) -169.2762 -DE/DX = 0.0 ! ! D18 D(15,1,3,13) 0.7878 -DE/DX = 0.0 ! ! D19 D(16,1,3,5) -92.5397 -DE/DX = 0.0 ! ! D20 D(16,1,3,13) 77.5242 -DE/DX = 0.0 ! ! D21 D(2,1,7,8) -63.1772 -DE/DX = 0.0 ! ! D22 D(2,1,7,10) 52.0208 -DE/DX = 0.0 ! ! D23 D(3,1,7,8) 58.2768 -DE/DX = 0.0 ! ! D24 D(3,1,7,10) 173.4748 -DE/DX = 0.0 ! ! D25 D(15,1,7,8) -179.597 -DE/DX = 0.0 ! ! D26 D(15,1,7,10) -64.399 -DE/DX = 0.0 ! ! D27 D(1,2,4,6) 0.0171 -DE/DX = 0.0 ! ! D28 D(1,2,4,20) 120.2819 -DE/DX = 0.0 ! ! D29 D(1,2,4,21) -123.5125 -DE/DX = 0.0 ! ! D30 D(22,2,4,6) -120.2416 -DE/DX = 0.0 ! ! D31 D(22,2,4,20) 0.0232 -DE/DX = 0.0 ! ! D32 D(22,2,4,21) 116.2288 -DE/DX = 0.0 ! ! D33 D(23,2,4,6) 123.556 -DE/DX = 0.0 ! ! D34 D(23,2,4,20) -116.1792 -DE/DX = 0.0 ! ! D35 D(23,2,4,21) 0.0264 -DE/DX = 0.0 ! ! D36 D(1,3,5,6) -0.0054 -DE/DX = 0.0 ! ! D37 D(1,3,5,12) 170.1657 -DE/DX = 0.0 ! ! D38 D(13,3,5,6) -170.1737 -DE/DX = 0.0 ! ! D39 D(13,3,5,12) -0.0026 -DE/DX = 0.0 ! ! D40 D(2,4,6,5) 33.5965 -DE/DX = 0.0 ! ! D41 D(2,4,6,8) -67.2345 -DE/DX = 0.0 ! ! D42 D(2,4,6,14) -169.5741 -DE/DX = 0.0 ! ! D43 D(2,4,6,17) -76.2079 -DE/DX = 0.0 ! ! D44 D(20,4,6,5) -87.6015 -DE/DX = 0.0 ! ! D45 D(20,4,6,8) 171.5675 -DE/DX = 0.0 ! ! D46 D(20,4,6,14) 69.2279 -DE/DX = 0.0 ! ! D47 D(20,4,6,17) 162.5941 -DE/DX = 0.0 ! ! D48 D(21,4,6,5) 157.5077 -DE/DX = 0.0 ! ! D49 D(21,4,6,8) 56.6767 -DE/DX = 0.0 ! ! D50 D(21,4,6,14) -45.6629 -DE/DX = 0.0 ! ! D51 D(21,4,6,17) 47.7033 -DE/DX = 0.0 ! ! D52 D(2,4,21,9) 83.2699 -DE/DX = 0.0 ! ! D53 D(6,4,21,9) -41.9235 -DE/DX = 0.0 ! ! D54 D(20,4,21,9) -158.1857 -DE/DX = 0.0 ! ! D55 D(3,5,6,4) -35.2754 -DE/DX = 0.0 ! ! D56 D(3,5,6,8) 66.4628 -DE/DX = 0.0 ! ! D57 D(3,5,6,14) 169.2656 -DE/DX = 0.0 ! ! D58 D(3,5,6,17) 92.533 -DE/DX = 0.0 ! ! D59 D(12,5,6,4) 154.6579 -DE/DX = 0.0 ! ! D60 D(12,5,6,8) -103.6039 -DE/DX = 0.0 ! ! D61 D(12,5,6,14) -0.801 -DE/DX = 0.0 ! ! D62 D(12,5,6,17) -77.5337 -DE/DX = 0.0 ! ! D63 D(4,6,8,7) 63.2052 -DE/DX = 0.0 ! ! D64 D(4,6,8,9) -51.9892 -DE/DX = 0.0 ! ! D65 D(5,6,8,7) -58.2529 -DE/DX = 0.0 ! ! D66 D(5,6,8,9) -173.4473 -DE/DX = 0.0 ! ! D67 D(14,6,8,7) 179.6218 -DE/DX = 0.0 ! ! D68 D(14,6,8,9) 64.4274 -DE/DX = 0.0 ! ! D69 D(1,7,8,6) -0.0136 -DE/DX = 0.0 ! ! D70 D(1,7,8,9) 110.7462 -DE/DX = 0.0 ! ! D71 D(1,7,8,17) -103.5122 -DE/DX = 0.0 ! ! D72 D(10,7,8,6) -110.7794 -DE/DX = 0.0 ! ! D73 D(10,7,8,9) -0.0197 -DE/DX = 0.0 ! ! D74 D(10,7,8,17) 145.7219 -DE/DX = 0.0 ! ! D75 D(16,7,8,6) 103.5011 -DE/DX = 0.0 ! ! D76 D(16,7,8,9) -145.7391 -DE/DX = 0.0 ! ! D77 D(16,7,8,17) 0.0025 -DE/DX = 0.0 ! ! D78 D(1,7,10,11) -112.0932 -DE/DX = 0.0 ! ! D79 D(8,7,10,11) 2.0603 -DE/DX = 0.0 ! ! D80 D(16,7,10,11) 155.3118 -DE/DX = 0.0 ! ! D81 D(6,8,9,11) 112.1149 -DE/DX = 0.0 ! ! D82 D(6,8,9,21) 24.4913 -DE/DX = 0.0 ! ! D83 D(7,8,9,11) -2.0291 -DE/DX = 0.0 ! ! D84 D(7,8,9,21) -89.6527 -DE/DX = 0.0 ! ! D85 D(17,8,9,11) -155.3009 -DE/DX = 0.0 ! ! D86 D(17,8,9,21) 117.0756 -DE/DX = 0.0 ! ! D87 D(8,9,11,10) 3.229 -DE/DX = 0.0 ! ! D88 D(8,9,11,18) -113.8854 -DE/DX = 0.0 ! ! D89 D(8,9,11,19) 119.4513 -DE/DX = 0.0 ! ! D90 D(21,9,11,10) 93.1603 -DE/DX = 0.0 ! ! D91 D(21,9,11,18) -23.9541 -DE/DX = 0.0 ! ! D92 D(21,9,11,19) -150.6174 -DE/DX = 0.0 ! ! D93 D(8,9,21,4) 2.4131 -DE/DX = 0.0 ! ! D94 D(11,9,21,4) -104.9762 -DE/DX = 0.0 ! ! D95 D(7,10,11,9) -3.2406 -DE/DX = 0.0 ! ! D96 D(7,10,11,18) 113.8728 -DE/DX = 0.0 ! ! D97 D(7,10,11,19) -119.4632 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-135|Freq|RPM6|ZDO|C9H12O2|YF2715|15-Dec-201 7|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Ti tle Card Required||0,1|C,0.4476773065,0.7344104031,-0.0079613766|C,0.0 500438427,0.1508056534,1.3238622845|C,1.3808246774,0.0822762385,-0.806 5532104|C,0.0498523388,-1.3901519152,1.3247252999|C,1.3807944261,-1.32 4094529,-0.805731766|C,0.4477382727,-1.9752871053,-0.0063287485|C,-1.2 691290186,0.0795367887,-1.1135820434|C,-1.2694413669,-1.3212510051,-1. 1126611497|O,-2.3422482986,-1.7851335318,-0.3197556931|O,-2.3420283698 ,0.5449399904,-0.3216355257|C,-3.0091897834,-0.6195852639,0.2334730601 |H,1.9789975675,-1.8695689168,-1.5286436027|H,1.9790734337,0.626898412 8,-1.5300613656|H,0.2887775473,-3.0491934007,-0.0993643859|H,0.2888604 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Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 15 21:44:18 2017.