Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6704. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 16-Nov-2017 ****************************************** %nprocshared=6 Will use up to 6 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 2\exo3.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 2.01919 0.72586 -0.69269 H 2.59152 1.26385 -1.44154 C 2.02877 -0.70035 -0.70356 H 2.60754 -1.21864 -1.46155 C 1.13536 -1.36177 0.10217 H 0.9692 -2.43437 -0.00049 C 1.11367 1.36182 0.12127 H 0.9372 2.43481 0.03872 C -0.63753 -0.68215 -1.00913 H -0.31266 -1.41934 -1.71589 C -0.6387 0.69982 -0.99416 H -0.32725 1.4498 -1.69441 C 0.68947 0.75707 1.43466 H 1.38952 1.12473 2.21456 H -0.30988 1.13973 1.72435 C 0.6967 -0.78318 1.42187 H 1.39413 -1.15726 2.20105 H -0.30134 -1.1798 1.69751 O -1.70014 1.16323 -0.18439 O -1.69387 -1.16667 -0.20728 C -2.37646 -0.0086 0.34613 H -2.25882 -0.0193 1.43704 H -3.40998 -0.00784 -0.02526 Add virtual bond connecting atoms C9 and C5 Dist= 4.16D+00. Add virtual bond connecting atoms H10 and C5 Dist= 4.39D+00. Add virtual bond connecting atoms C11 and C7 Dist= 4.12D+00. Add virtual bond connecting atoms H12 and C7 Dist= 4.38D+00. Add virtual bond connecting atoms H22 and H15 Dist= 4.32D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0852 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4263 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.3737 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0854 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.3729 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.0902 calculate D2E/DX2 analytically ! ! R7 R(5,9) 2.2 calculate D2E/DX2 analytically ! ! R8 R(5,10) 2.325 calculate D2E/DX2 analytically ! ! R9 R(5,16) 1.5062 calculate D2E/DX2 analytically ! ! R10 R(7,8) 1.0905 calculate D2E/DX2 analytically ! ! R11 R(7,11) 2.1802 calculate D2E/DX2 analytically ! ! R12 R(7,12) 2.3196 calculate D2E/DX2 analytically ! ! R13 R(7,13) 1.5069 calculate D2E/DX2 analytically ! ! R14 R(9,10) 1.0717 calculate D2E/DX2 analytically ! ! R15 R(9,11) 1.3821 calculate D2E/DX2 analytically ! ! R16 R(9,20) 1.4119 calculate D2E/DX2 analytically ! ! R17 R(11,12) 1.0723 calculate D2E/DX2 analytically ! ! R18 R(11,19) 1.4132 calculate D2E/DX2 analytically ! ! R19 R(13,14) 1.1106 calculate D2E/DX2 analytically ! ! R20 R(13,15) 1.1086 calculate D2E/DX2 analytically ! ! R21 R(13,16) 1.5403 calculate D2E/DX2 analytically ! ! R22 R(15,22) 2.2857 calculate D2E/DX2 analytically ! ! R23 R(16,17) 1.1106 calculate D2E/DX2 analytically ! ! R24 R(16,18) 1.1088 calculate D2E/DX2 analytically ! ! R25 R(19,21) 1.4533 calculate D2E/DX2 analytically ! ! R26 R(20,21) 1.4537 calculate D2E/DX2 analytically ! ! R27 R(21,22) 1.0973 calculate D2E/DX2 analytically ! ! R28 R(21,23) 1.0982 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 119.1371 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 121.8037 calculate D2E/DX2 analytically ! ! A3 A(3,1,7) 118.1567 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 119.1027 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 118.2227 calculate D2E/DX2 analytically ! ! A6 A(4,3,5) 121.7886 calculate D2E/DX2 analytically ! ! A7 A(3,5,6) 121.1908 calculate D2E/DX2 analytically ! ! A8 A(3,5,9) 94.5385 calculate D2E/DX2 analytically ! ! A9 A(3,5,10) 87.6099 calculate D2E/DX2 analytically ! ! A10 A(3,5,16) 121.2419 calculate D2E/DX2 analytically ! ! A11 A(6,5,9) 97.6734 calculate D2E/DX2 analytically ! ! A12 A(6,5,10) 78.8764 calculate D2E/DX2 analytically ! ! A13 A(6,5,16) 114.5841 calculate D2E/DX2 analytically ! ! A14 A(9,5,16) 95.1186 calculate D2E/DX2 analytically ! ! A15 A(10,5,16) 120.8808 calculate D2E/DX2 analytically ! ! A16 A(1,7,8) 121.1539 calculate D2E/DX2 analytically ! ! A17 A(1,7,11) 94.9402 calculate D2E/DX2 analytically ! ! A18 A(1,7,12) 87.8933 calculate D2E/DX2 analytically ! ! A19 A(1,7,13) 121.0799 calculate D2E/DX2 analytically ! ! A20 A(8,7,11) 97.4676 calculate D2E/DX2 analytically ! ! A21 A(8,7,12) 78.6334 calculate D2E/DX2 analytically ! ! A22 A(8,7,13) 114.5378 calculate D2E/DX2 analytically ! ! A23 A(11,7,13) 95.6126 calculate D2E/DX2 analytically ! ! A24 A(12,7,13) 121.5064 calculate D2E/DX2 analytically ! ! A25 A(5,9,11) 107.7047 calculate D2E/DX2 analytically ! ! A26 A(5,9,20) 102.1241 calculate D2E/DX2 analytically ! ! A27 A(10,9,11) 134.0459 calculate D2E/DX2 analytically ! ! A28 A(10,9,20) 111.4241 calculate D2E/DX2 analytically ! ! A29 A(11,9,20) 109.655 calculate D2E/DX2 analytically ! ! A30 A(7,11,9) 107.9678 calculate D2E/DX2 analytically ! ! A31 A(7,11,19) 102.1791 calculate D2E/DX2 analytically ! ! A32 A(9,11,12) 133.7932 calculate D2E/DX2 analytically ! ! A33 A(9,11,19) 109.5565 calculate D2E/DX2 analytically ! ! A34 A(12,11,19) 111.2846 calculate D2E/DX2 analytically ! ! A35 A(7,13,14) 107.5631 calculate D2E/DX2 analytically ! ! A36 A(7,13,15) 110.0591 calculate D2E/DX2 analytically ! ! A37 A(7,13,16) 113.1258 calculate D2E/DX2 analytically ! ! A38 A(14,13,15) 105.69 calculate D2E/DX2 analytically ! ! A39 A(14,13,16) 109.5055 calculate D2E/DX2 analytically ! ! A40 A(15,13,16) 110.5824 calculate D2E/DX2 analytically ! ! A41 A(13,15,22) 124.1079 calculate D2E/DX2 analytically ! ! A42 A(5,16,13) 113.1258 calculate D2E/DX2 analytically ! ! A43 A(5,16,17) 107.6027 calculate D2E/DX2 analytically ! ! A44 A(5,16,18) 110.0325 calculate D2E/DX2 analytically ! ! A45 A(13,16,17) 109.5073 calculate D2E/DX2 analytically ! ! A46 A(13,16,18) 110.5735 calculate D2E/DX2 analytically ! ! A47 A(17,16,18) 105.6854 calculate D2E/DX2 analytically ! ! A48 A(11,19,21) 107.1156 calculate D2E/DX2 analytically ! ! A49 A(9,20,21) 107.1045 calculate D2E/DX2 analytically ! ! A50 A(19,21,20) 106.5506 calculate D2E/DX2 analytically ! ! A51 A(19,21,22) 108.7164 calculate D2E/DX2 analytically ! ! A52 A(19,21,23) 108.2972 calculate D2E/DX2 analytically ! ! A53 A(20,21,22) 108.6853 calculate D2E/DX2 analytically ! ! A54 A(20,21,23) 108.2827 calculate D2E/DX2 analytically ! ! A55 A(22,21,23) 115.9193 calculate D2E/DX2 analytically ! ! A56 A(15,22,21) 102.207 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -0.0714 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) -169.4947 calculate D2E/DX2 analytically ! ! D3 D(7,1,3,4) 169.2568 calculate D2E/DX2 analytically ! ! D4 D(7,1,3,5) -0.1665 calculate D2E/DX2 analytically ! ! D5 D(2,1,7,8) 0.1853 calculate D2E/DX2 analytically ! ! D6 D(2,1,7,11) 101.9966 calculate D2E/DX2 analytically ! ! D7 D(2,1,7,12) 75.5484 calculate D2E/DX2 analytically ! ! D8 D(2,1,7,13) -158.4061 calculate D2E/DX2 analytically ! ! D9 D(3,1,7,8) -168.8429 calculate D2E/DX2 analytically ! ! D10 D(3,1,7,11) -67.0316 calculate D2E/DX2 analytically ! ! D11 D(3,1,7,12) -93.4798 calculate D2E/DX2 analytically ! ! D12 D(3,1,7,13) 32.5656 calculate D2E/DX2 analytically ! ! D13 D(1,3,5,6) 168.476 calculate D2E/DX2 analytically ! ! D14 D(1,3,5,9) 66.6679 calculate D2E/DX2 analytically ! ! D15 D(1,3,5,10) 93.0122 calculate D2E/DX2 analytically ! ! D16 D(1,3,5,16) -32.1231 calculate D2E/DX2 analytically ! ! D17 D(4,3,5,6) -0.6482 calculate D2E/DX2 analytically ! ! D18 D(4,3,5,9) -102.4563 calculate D2E/DX2 analytically ! ! D19 D(4,3,5,10) -76.112 calculate D2E/DX2 analytically ! ! D20 D(4,3,5,16) 158.7527 calculate D2E/DX2 analytically ! ! D21 D(3,5,9,11) -58.3082 calculate D2E/DX2 analytically ! ! D22 D(3,5,9,20) -173.7575 calculate D2E/DX2 analytically ! ! D23 D(6,5,9,11) 179.3542 calculate D2E/DX2 analytically ! ! D24 D(6,5,9,20) 63.9049 calculate D2E/DX2 analytically ! ! D25 D(16,5,9,11) 63.6619 calculate D2E/DX2 analytically ! ! D26 D(16,5,9,20) -51.7874 calculate D2E/DX2 analytically ! ! D27 D(3,5,16,13) 30.4949 calculate D2E/DX2 analytically ! ! D28 D(3,5,16,17) -90.5986 calculate D2E/DX2 analytically ! ! D29 D(3,5,16,18) 154.7193 calculate D2E/DX2 analytically ! ! D30 D(6,5,16,13) -168.8329 calculate D2E/DX2 analytically ! ! D31 D(6,5,16,17) 70.0736 calculate D2E/DX2 analytically ! ! D32 D(6,5,16,18) -44.6084 calculate D2E/DX2 analytically ! ! D33 D(9,5,16,13) -67.9732 calculate D2E/DX2 analytically ! ! D34 D(9,5,16,17) 170.9333 calculate D2E/DX2 analytically ! ! D35 D(9,5,16,18) 56.2512 calculate D2E/DX2 analytically ! ! D36 D(10,5,16,13) -77.3201 calculate D2E/DX2 analytically ! ! D37 D(10,5,16,17) 161.5863 calculate D2E/DX2 analytically ! ! D38 D(10,5,16,18) 46.9043 calculate D2E/DX2 analytically ! ! D39 D(1,7,11,9) 58.4072 calculate D2E/DX2 analytically ! ! D40 D(1,7,11,19) 173.8743 calculate D2E/DX2 analytically ! ! D41 D(8,7,11,9) -179.2462 calculate D2E/DX2 analytically ! ! D42 D(8,7,11,19) -63.7791 calculate D2E/DX2 analytically ! ! D43 D(13,7,11,9) -63.5407 calculate D2E/DX2 analytically ! ! D44 D(13,7,11,19) 51.9264 calculate D2E/DX2 analytically ! ! D45 D(1,7,13,14) 89.8641 calculate D2E/DX2 analytically ! ! D46 D(1,7,13,15) -155.4563 calculate D2E/DX2 analytically ! ! D47 D(1,7,13,16) -31.1999 calculate D2E/DX2 analytically ! ! D48 D(8,7,13,14) -70.0526 calculate D2E/DX2 analytically ! ! D49 D(8,7,13,15) 44.6269 calculate D2E/DX2 analytically ! ! D50 D(8,7,13,16) 168.8833 calculate D2E/DX2 analytically ! ! D51 D(11,7,13,14) -170.9133 calculate D2E/DX2 analytically ! ! D52 D(11,7,13,15) -56.2338 calculate D2E/DX2 analytically ! ! D53 D(11,7,13,16) 68.0227 calculate D2E/DX2 analytically ! ! D54 D(12,7,13,14) -161.5262 calculate D2E/DX2 analytically ! ! D55 D(12,7,13,15) -46.8466 calculate D2E/DX2 analytically ! ! D56 D(12,7,13,16) 77.4098 calculate D2E/DX2 analytically ! ! D57 D(5,9,11,7) -0.0431 calculate D2E/DX2 analytically ! ! D58 D(5,9,11,12) 98.4803 calculate D2E/DX2 analytically ! ! D59 D(5,9,11,19) -110.5648 calculate D2E/DX2 analytically ! ! D60 D(10,9,11,7) -97.4084 calculate D2E/DX2 analytically ! ! D61 D(10,9,11,12) 1.115 calculate D2E/DX2 analytically ! ! D62 D(10,9,11,19) 152.0699 calculate D2E/DX2 analytically ! ! D63 D(20,9,11,7) 110.33 calculate D2E/DX2 analytically ! ! D64 D(20,9,11,12) -151.1466 calculate D2E/DX2 analytically ! ! D65 D(20,9,11,19) -0.1917 calculate D2E/DX2 analytically ! ! D66 D(5,9,20,21) 113.3527 calculate D2E/DX2 analytically ! ! D67 D(10,9,20,21) -159.6031 calculate D2E/DX2 analytically ! ! D68 D(11,9,20,21) -0.6652 calculate D2E/DX2 analytically ! ! D69 D(7,11,19,21) -113.3346 calculate D2E/DX2 analytically ! ! D70 D(9,11,19,21) 0.969 calculate D2E/DX2 analytically ! ! D71 D(12,11,19,21) 158.8762 calculate D2E/DX2 analytically ! ! D72 D(7,13,15,22) 100.4937 calculate D2E/DX2 analytically ! ! D73 D(14,13,15,22) -143.6419 calculate D2E/DX2 analytically ! ! D74 D(16,13,15,22) -25.2205 calculate D2E/DX2 analytically ! ! D75 D(7,13,16,5) 0.3958 calculate D2E/DX2 analytically ! ! D76 D(7,13,16,17) 120.4062 calculate D2E/DX2 analytically ! ! D77 D(7,13,16,18) -123.5327 calculate D2E/DX2 analytically ! ! D78 D(14,13,16,5) -119.5632 calculate D2E/DX2 analytically ! ! D79 D(14,13,16,17) 0.4472 calculate D2E/DX2 analytically ! ! D80 D(14,13,16,18) 116.5083 calculate D2E/DX2 analytically ! ! D81 D(15,13,16,5) 124.3662 calculate D2E/DX2 analytically ! ! D82 D(15,13,16,17) -115.6234 calculate D2E/DX2 analytically ! ! D83 D(15,13,16,18) 0.4376 calculate D2E/DX2 analytically ! ! D84 D(13,15,22,21) -69.8817 calculate D2E/DX2 analytically ! ! D85 D(11,19,21,20) -1.3435 calculate D2E/DX2 analytically ! ! D86 D(11,19,21,22) 115.6289 calculate D2E/DX2 analytically ! ! D87 D(11,19,21,23) -117.6361 calculate D2E/DX2 analytically ! ! D88 D(9,20,21,19) 1.2313 calculate D2E/DX2 analytically ! ! D89 D(9,20,21,22) -115.7617 calculate D2E/DX2 analytically ! ! D90 D(9,20,21,23) 117.5337 calculate D2E/DX2 analytically ! ! D91 D(19,21,22,15) -26.6089 calculate D2E/DX2 analytically ! ! D92 D(20,21,22,15) 88.9909 calculate D2E/DX2 analytically ! ! D93 D(23,21,22,15) -148.8308 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 2.019195 0.725860 -0.692689 2 1 0 2.591520 1.263846 -1.441538 3 6 0 2.028772 -0.700349 -0.703559 4 1 0 2.607538 -1.218637 -1.461551 5 6 0 1.135363 -1.361768 0.102173 6 1 0 0.969195 -2.434366 -0.000492 7 6 0 1.113667 1.361820 0.121265 8 1 0 0.937199 2.434807 0.038718 9 6 0 -0.637528 -0.682154 -1.009125 10 1 0 -0.312661 -1.419342 -1.715893 11 6 0 -0.638699 0.699823 -0.994164 12 1 0 -0.327253 1.449797 -1.694410 13 6 0 0.689470 0.757070 1.434657 14 1 0 1.389521 1.124729 2.214555 15 1 0 -0.309875 1.139734 1.724349 16 6 0 0.696697 -0.783177 1.421867 17 1 0 1.394131 -1.157256 2.201047 18 1 0 -0.301340 -1.179798 1.697513 19 8 0 -1.700135 1.163233 -0.184389 20 8 0 -1.693870 -1.166671 -0.207283 21 6 0 -2.376460 -0.008604 0.346125 22 1 0 -2.258820 -0.019295 1.437039 23 1 0 -3.409980 -0.007835 -0.025260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085246 0.000000 3 C 1.426283 2.172409 0.000000 4 H 2.172180 2.482615 1.085424 0.000000 5 C 2.402323 3.375987 1.372902 2.152445 0.000000 6 H 3.401274 4.287811 2.150307 2.509354 1.090238 7 C 1.373662 2.153138 2.402143 3.375754 2.723741 8 H 2.150854 2.509798 3.401722 4.288181 3.802273 9 C 3.023378 3.794819 2.683814 3.320084 2.200000 10 H 3.329623 3.963463 2.650298 2.938118 2.324963 11 C 2.675064 3.309468 3.026604 3.799604 2.932475 12 H 2.652046 2.935602 3.340025 3.973382 3.643056 13 C 2.508933 3.485271 2.913721 3.996301 2.542402 14 H 3.001275 3.851126 3.500706 4.526443 3.272525 15 H 3.382001 4.296084 3.840561 4.921704 3.313258 16 C 2.915054 3.997467 2.509725 3.486408 1.506250 17 H 3.508638 4.534744 3.008034 3.858853 2.124631 18 H 3.837901 4.918707 3.380006 4.294504 2.154609 19 O 3.779296 4.473125 4.200860 5.085321 3.807597 20 O 4.195729 5.078914 3.784417 4.480848 2.852786 21 C 4.576063 5.430994 4.581093 5.438024 3.771401 22 H 4.836570 5.784328 4.840397 5.789791 3.886461 23 H 5.519032 6.296111 5.524463 6.303927 4.744420 6 7 8 9 10 6 H 0.000000 7 C 3.800885 0.000000 8 H 4.869436 1.090530 0.000000 9 C 2.582469 2.919297 3.645982 0.000000 10 H 2.369816 3.625524 4.415345 1.071684 0.000000 11 C 3.660034 2.180185 2.561341 1.382058 2.262312 12 H 4.431349 2.319626 2.360681 2.260774 2.869257 13 C 3.510436 1.506872 2.196547 3.131191 3.958156 14 H 4.213106 2.124658 2.579761 4.214957 4.981781 15 H 4.169567 2.155382 2.464500 3.301290 4.287673 16 C 2.196312 2.542920 3.510892 2.774903 3.356940 17 H 2.580379 3.278704 4.217508 3.828650 4.280683 18 H 2.464025 3.308568 4.165447 2.772465 3.421820 19 O 4.483510 2.837313 2.936360 2.283588 3.307610 20 O 2.956641 3.792555 4.466955 1.411937 2.060943 21 C 4.147032 3.756276 4.128570 2.305267 3.240581 22 H 4.280087 3.874585 4.265262 3.008602 3.960890 23 H 5.006580 4.728721 4.986839 3.018143 3.800523 11 12 13 14 15 11 C 0.000000 12 H 1.072289 0.000000 13 C 2.768841 3.362240 0.000000 14 H 3.819699 4.281704 1.110624 0.000000 15 H 2.773438 3.432835 1.108622 1.768749 0.000000 16 C 3.133652 3.968101 1.540317 2.179097 2.191408 17 H 4.217880 4.993443 2.179116 2.282030 2.899490 18 H 3.300290 4.291921 2.191405 2.904684 2.319703 19 O 1.413199 2.060846 2.914874 3.911827 2.361494 20 O 2.283937 3.305313 3.475206 4.541268 3.311518 21 C 2.306091 3.238822 3.342317 4.354089 2.736596 22 H 3.008766 3.961711 3.048797 3.901758 2.285669 23 H 3.019860 3.796572 4.418363 5.416150 3.740147 16 17 18 19 20 16 C 0.000000 17 H 1.110617 0.000000 18 H 1.108768 1.768807 0.000000 19 O 3.480427 4.544167 3.314812 0.000000 20 O 2.918220 3.916107 2.359568 2.330025 0.000000 21 C 3.346861 4.356317 2.739355 1.453294 1.453722 22 H 3.052675 3.901630 2.290489 2.083154 2.083131 23 H 4.422683 5.418219 3.742337 2.078531 2.078718 21 22 23 21 C 0.000000 22 H 1.097291 0.000000 23 H 1.098222 1.861080 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.019195 0.725860 -0.692689 2 1 0 2.591520 1.263846 -1.441538 3 6 0 2.028772 -0.700349 -0.703559 4 1 0 2.607538 -1.218637 -1.461551 5 6 0 1.135363 -1.361768 0.102173 6 1 0 0.969195 -2.434366 -0.000492 7 6 0 1.113667 1.361820 0.121265 8 1 0 0.937199 2.434807 0.038718 9 6 0 -0.637528 -0.682154 -1.009125 10 1 0 -0.312661 -1.419342 -1.715893 11 6 0 -0.638699 0.699823 -0.994164 12 1 0 -0.327253 1.449797 -1.694410 13 6 0 0.689470 0.757070 1.434657 14 1 0 1.389521 1.124729 2.214555 15 1 0 -0.309875 1.139734 1.724349 16 6 0 0.696697 -0.783177 1.421867 17 1 0 1.394131 -1.157256 2.201047 18 1 0 -0.301340 -1.179798 1.697513 19 8 0 -1.700135 1.163233 -0.184389 20 8 0 -1.693870 -1.166671 -0.207283 21 6 0 -2.376460 -0.008604 0.346125 22 1 0 -2.258820 -0.019295 1.437039 23 1 0 -3.409980 -0.007835 -0.025260 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9009638 1.0939158 1.0171131 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 383.2460732099 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) = -0.716182444512E-02 A.U. after 18 cycles NFock= 17 Conv=0.42D-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=1.11D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.04D-03 Max=2.80D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.52D-04 Max=8.88D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.55D-04 Max=2.51D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.36D-05 Max=4.14D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=7.96D-06 Max=8.20D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.58D-06 Max=1.67D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 67 RMS=3.67D-07 Max=5.07D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 41 RMS=8.58D-08 Max=1.23D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 4 RMS=1.42D-08 Max=1.23D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.07D-09 Max=1.61D-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 -- -1.17227 -1.08432 -1.06286 -0.97321 -0.94776 Alpha occ. eigenvalues -- -0.94717 -0.87382 -0.80659 -0.78694 -0.76326 Alpha occ. eigenvalues -- -0.65833 -0.64671 -0.62551 -0.59801 -0.57402 Alpha occ. eigenvalues -- -0.57104 -0.55769 -0.52637 -0.50640 -0.50184 Alpha occ. eigenvalues -- -0.49008 -0.48881 -0.47541 -0.46303 -0.43239 Alpha occ. eigenvalues -- -0.42522 -0.42230 -0.39401 -0.31080 -0.30326 Alpha virt. eigenvalues -- 0.01510 0.01699 0.05822 0.07801 0.08487 Alpha virt. eigenvalues -- 0.10774 0.15044 0.15316 0.15875 0.16873 Alpha virt. eigenvalues -- 0.17720 0.17793 0.18355 0.18453 0.19811 Alpha virt. eigenvalues -- 0.20412 0.20820 0.20864 0.21589 0.21757 Alpha virt. eigenvalues -- 0.22339 0.23073 0.23417 0.23761 0.23974 Alpha virt. eigenvalues -- 0.24089 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.205634 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.858024 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.202012 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.858274 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.086632 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.869476 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 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 C 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 C 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 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 H 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.082981 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.869554 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.999245 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.816448 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 3.998416 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.816868 13 C 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 C 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 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 H 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 H 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 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 C 4.257778 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.861773 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.856637 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.257209 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.861823 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856528 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 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 C 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 C 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 O 6.422985 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.421395 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 3.792556 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.875529 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.872223 Mulliken charges: 1 1 C -0.205634 2 H 0.141976 3 C -0.202012 4 H 0.141726 5 C -0.086632 6 H 0.130524 7 C -0.082981 8 H 0.130446 9 C 0.000755 10 H 0.183552 11 C 0.001584 12 H 0.183132 13 C -0.257778 14 H 0.138227 15 H 0.143363 16 C -0.257209 17 H 0.138177 18 H 0.143472 19 O -0.422985 20 O -0.421395 21 C 0.207444 22 H 0.124471 23 H 0.127777 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.063658 3 C -0.060286 5 C 0.043892 7 C 0.047465 9 C 0.184307 11 C 0.184716 13 C 0.023812 16 C 0.024440 19 O -0.422985 20 O -0.421395 21 C 0.459692 APT charges: 1 1 C -0.205634 2 H 0.141976 3 C -0.202012 4 H 0.141726 5 C -0.086632 6 H 0.130524 7 C -0.082981 8 H 0.130446 9 C 0.000755 10 H 0.183552 11 C 0.001584 12 H 0.183132 13 C -0.257778 14 H 0.138227 15 H 0.143363 16 C -0.257209 17 H 0.138177 18 H 0.143472 19 O -0.422985 20 O -0.421395 21 C 0.207444 22 H 0.124471 23 H 0.127777 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.063658 3 C -0.060286 5 C 0.043892 7 C 0.047465 9 C 0.184307 11 C 0.184716 13 C 0.023812 16 C 0.024440 19 O -0.422985 20 O -0.421395 21 C 0.459692 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1830 Y= -0.0077 Z= 0.2514 Tot= 0.3111 N-N= 3.832460732099D+02 E-N=-6.901717835993D+02 KE=-3.755581634380D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 71.953 0.321 82.931 -15.940 0.191 46.044 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 -0.000134537 -0.000095455 0.000106125 2 1 -0.000006519 0.000033187 -0.000003442 3 6 -0.000158243 0.000071325 0.000128736 4 1 -0.000004884 -0.000033291 0.000003179 5 6 0.013628403 -0.005048563 0.008326226 6 1 0.000035465 0.000000509 -0.000006817 7 6 0.014064886 0.005132395 0.008796164 8 1 0.000015212 0.000001112 -0.000011549 9 6 -0.013549334 0.005261150 -0.008420244 10 1 0.000057412 -0.000009555 0.000016206 11 6 -0.014035991 -0.005323607 -0.008886842 12 1 0.000042369 -0.000000439 0.000006039 13 6 0.000013141 -0.000011042 -0.000025967 14 1 0.000015629 0.000024005 0.000030621 15 1 0.000009408 0.000017016 0.000012229 16 6 0.000002662 0.000020250 -0.000035617 17 1 0.000012135 -0.000024323 0.000032859 18 1 0.000009340 -0.000020010 0.000009298 19 8 -0.000011425 -0.000062834 -0.000035473 20 8 -0.000026595 0.000071278 -0.000038344 21 6 0.000001979 -0.000005355 -0.000030193 22 1 0.000011593 0.000001434 0.000024981 23 1 0.000007894 0.000000813 0.000001826 ------------------------------------------------------------------- Cartesian Forces: Max 0.014064886 RMS 0.004115522 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010768680 RMS 0.001432364 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 --- -0.04030 0.00159 0.00221 0.00339 0.00479 Eigenvalues --- 0.00875 0.00894 0.00998 0.01178 0.01306 Eigenvalues --- 0.01544 0.01590 0.01835 0.01925 0.02029 Eigenvalues --- 0.02165 0.02454 0.02722 0.02898 0.03104 Eigenvalues --- 0.03474 0.03725 0.04432 0.04854 0.05058 Eigenvalues --- 0.05209 0.05384 0.05523 0.05674 0.06025 Eigenvalues --- 0.06432 0.06517 0.07448 0.07800 0.10160 Eigenvalues --- 0.10247 0.10370 0.10996 0.13293 0.16953 Eigenvalues --- 0.22105 0.22503 0.22777 0.23267 0.23516 Eigenvalues --- 0.23934 0.24736 0.25112 0.25500 0.26277 Eigenvalues --- 0.26552 0.26891 0.27698 0.29162 0.30645 Eigenvalues --- 0.31977 0.33120 0.34431 0.35868 0.40186 Eigenvalues --- 0.51226 0.52857 0.60677 Eigenvectors required to have negative eigenvalues: R7 R11 D62 D64 D58 1 0.50066 0.49137 0.22675 -0.22611 -0.20878 D60 D71 D67 R12 R8 1 0.19838 0.18117 -0.18021 0.14738 0.14435 RFO step: Lambda0=6.198634505D-03 Lambda=-1.81415355D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02393843 RMS(Int)= 0.00121070 Iteration 2 RMS(Cart)= 0.00093624 RMS(Int)= 0.00067767 Iteration 3 RMS(Cart)= 0.00000090 RMS(Int)= 0.00067767 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05082 0.00002 0.00000 -0.00012 -0.00012 2.05070 R2 2.69528 0.00097 0.00000 -0.03937 -0.03912 2.65616 R3 2.59584 0.00034 0.00000 0.03279 0.03292 2.62876 R4 2.05115 0.00001 0.00000 -0.00008 -0.00008 2.05107 R5 2.59441 0.00028 0.00000 0.03259 0.03270 2.62711 R6 2.06025 -0.00001 0.00000 -0.00111 -0.00111 2.05914 R7 4.15740 0.01077 0.00000 -0.13238 -0.13301 4.02439 R8 4.39354 0.00509 0.00000 0.06152 0.06155 4.45510 R9 2.84640 0.00016 0.00000 0.00298 0.00294 2.84934 R10 2.06080 0.00000 0.00000 -0.00101 -0.00101 2.05979 R11 4.11995 0.01049 0.00000 -0.12353 -0.12431 3.99564 R12 4.38346 0.00516 0.00000 0.06301 0.06305 4.44651 R13 2.84758 0.00044 0.00000 0.00300 0.00308 2.85065 R14 2.02519 -0.00104 0.00000 0.00114 0.00187 2.02705 R15 2.61171 -0.00180 0.00000 0.03563 0.03592 2.64763 R16 2.66817 -0.00012 0.00000 0.00076 0.00098 2.66916 R17 2.02633 -0.00118 0.00000 0.00117 0.00182 2.02815 R18 2.67056 -0.00060 0.00000 0.00098 0.00099 2.67155 R19 2.09877 0.00004 0.00000 -0.00139 -0.00139 2.09738 R20 2.09499 0.00126 0.00000 -0.00012 0.00009 2.09509 R21 2.91078 0.00072 0.00000 0.00117 0.00118 2.91196 R22 4.31929 0.00189 0.00000 -0.02486 -0.02440 4.29488 R23 2.09876 0.00004 0.00000 -0.00122 -0.00122 2.09754 R24 2.09527 0.00000 0.00000 -0.00049 -0.00049 2.09478 R25 2.74633 -0.00103 0.00000 -0.00299 -0.00375 2.74258 R26 2.74714 -0.00023 0.00000 -0.00258 -0.00298 2.74416 R27 2.07358 0.00097 0.00000 0.00095 0.00116 2.07474 R28 2.07534 -0.00001 0.00000 0.00013 0.00013 2.07547 A1 2.07934 -0.00012 0.00000 0.01924 0.01949 2.09882 A2 2.12588 -0.00020 0.00000 -0.01128 -0.01105 2.11483 A3 2.06222 0.00031 0.00000 -0.00680 -0.00732 2.05491 A4 2.07873 -0.00013 0.00000 0.01915 0.01940 2.09813 A5 2.06338 0.00030 0.00000 -0.00682 -0.00735 2.05603 A6 2.12561 -0.00016 0.00000 -0.01128 -0.01102 2.11460 A7 2.11518 0.00027 0.00000 -0.00860 -0.00913 2.10605 A8 1.65001 0.00019 0.00000 0.02274 0.02271 1.67272 A9 1.52908 0.00090 0.00000 0.01835 0.01949 1.54857 A10 2.11607 -0.00036 0.00000 -0.01950 -0.02100 2.09507 A11 1.70472 -0.00010 0.00000 0.00639 0.00592 1.71064 A12 1.37665 0.00033 0.00000 0.00734 0.00771 1.38437 A13 1.99987 0.00019 0.00000 0.00369 0.00273 2.00260 A14 1.66013 -0.00041 0.00000 0.04194 0.04307 1.70320 A15 2.10977 -0.00145 0.00000 0.04299 0.04192 2.15169 A16 2.11453 0.00017 0.00000 -0.00913 -0.00971 2.10483 A17 1.65702 0.00026 0.00000 0.02169 0.02171 1.67873 A18 1.53403 0.00081 0.00000 0.01924 0.02029 1.55432 A19 2.11324 -0.00049 0.00000 -0.01914 -0.02063 2.09261 A20 1.70113 -0.00028 0.00000 0.00984 0.00931 1.71044 A21 1.37241 0.00025 0.00000 0.00998 0.01032 1.38273 A22 1.99906 0.00047 0.00000 0.00329 0.00248 2.00154 A23 1.66875 -0.00045 0.00000 0.03858 0.03963 1.70838 A24 2.12069 -0.00143 0.00000 0.03812 0.03716 2.15785 A25 1.87980 -0.00020 0.00000 0.00043 0.00016 1.87996 A26 1.78240 0.00013 0.00000 0.00584 0.00564 1.78804 A27 2.33954 0.00123 0.00000 -0.03394 -0.03654 2.30300 A28 1.94472 -0.00022 0.00000 -0.00599 -0.00979 1.93493 A29 1.91384 0.00007 0.00000 -0.00728 -0.00773 1.90611 A30 1.88439 -0.00032 0.00000 0.00038 0.00005 1.88444 A31 1.78336 -0.00023 0.00000 0.00682 0.00654 1.78990 A32 2.33513 0.00115 0.00000 -0.03467 -0.03717 2.29796 A33 1.91212 0.00045 0.00000 -0.00737 -0.00763 1.90449 A34 1.94228 -0.00040 0.00000 -0.00616 -0.00987 1.93241 A35 1.87733 0.00000 0.00000 0.00666 0.00677 1.88410 A36 1.92089 -0.00043 0.00000 -0.00290 -0.00272 1.91818 A37 1.97442 0.00039 0.00000 -0.00824 -0.00864 1.96578 A38 1.84464 0.00040 0.00000 0.00255 0.00258 1.84722 A39 1.91123 -0.00045 0.00000 0.00162 0.00165 1.91288 A40 1.93003 0.00009 0.00000 0.00124 0.00127 1.93130 A41 2.16609 0.00079 0.00000 -0.02467 -0.02495 2.14114 A42 1.97442 0.00027 0.00000 -0.00824 -0.00875 1.96566 A43 1.87802 0.00015 0.00000 0.00613 0.00633 1.88436 A44 1.92043 -0.00032 0.00000 -0.00163 -0.00153 1.91890 A45 1.91126 -0.00023 0.00000 0.00176 0.00187 1.91313 A46 1.92987 0.00008 0.00000 0.00115 0.00135 1.93122 A47 1.84456 0.00003 0.00000 0.00168 0.00159 1.84615 A48 1.86952 -0.00025 0.00000 0.00579 0.00611 1.87563 A49 1.86933 -0.00045 0.00000 0.00574 0.00597 1.87529 A50 1.85966 0.00017 0.00000 0.00234 0.00200 1.86166 A51 1.89746 -0.00050 0.00000 0.00099 0.00098 1.89844 A52 1.89014 0.00000 0.00000 -0.00128 -0.00129 1.88885 A53 1.89692 -0.00039 0.00000 0.00027 0.00048 1.89739 A54 1.88989 0.00020 0.00000 -0.00124 -0.00122 1.88867 A55 2.02317 0.00051 0.00000 -0.00079 -0.00071 2.02247 A56 1.78385 0.00163 0.00000 0.02415 0.02445 1.80830 D1 -0.00125 -0.00003 0.00000 0.00001 -0.00001 -0.00126 D2 -2.95824 -0.00004 0.00000 -0.00501 -0.00504 -2.96328 D3 2.95409 -0.00012 0.00000 0.00552 0.00546 2.95955 D4 -0.00291 -0.00014 0.00000 0.00050 0.00043 -0.00247 D5 0.00323 -0.00003 0.00000 -0.00104 -0.00081 0.00243 D6 1.78018 -0.00016 0.00000 0.02248 0.02177 1.80194 D7 1.31857 0.00075 0.00000 0.02479 0.02568 1.34425 D8 -2.76471 -0.00062 0.00000 0.07806 0.07755 -2.68716 D9 -2.94686 0.00006 0.00000 -0.01014 -0.00977 -2.95663 D10 -1.16992 -0.00007 0.00000 0.01338 0.01281 -1.15712 D11 -1.63153 0.00084 0.00000 0.01569 0.01673 -1.61481 D12 0.56838 -0.00053 0.00000 0.06896 0.06859 0.63697 D13 2.94046 0.00013 0.00000 0.00954 0.00926 2.94972 D14 1.16357 0.00007 0.00000 -0.01070 -0.01010 1.15347 D15 1.62337 -0.00078 0.00000 -0.01257 -0.01368 1.60969 D16 -0.56065 0.00050 0.00000 -0.07113 -0.07074 -0.63139 D17 -0.01131 0.00010 0.00000 0.00099 0.00080 -0.01051 D18 -1.78820 0.00005 0.00000 -0.01925 -0.01856 -1.80676 D19 -1.32840 -0.00080 0.00000 -0.02112 -0.02214 -1.35054 D20 2.77076 0.00048 0.00000 -0.07968 -0.07920 2.69155 D21 -1.01767 0.00049 0.00000 0.00033 -0.00017 -1.01784 D22 -3.03264 0.00043 0.00000 0.00565 0.00585 -3.02679 D23 3.13032 0.00020 0.00000 0.00324 0.00307 3.13339 D24 1.11535 0.00014 0.00000 0.00856 0.00909 1.12444 D25 1.11111 0.00010 0.00000 -0.00967 -0.00983 1.10128 D26 -0.90386 0.00004 0.00000 -0.00435 -0.00380 -0.90766 D27 0.53224 -0.00030 0.00000 0.06821 0.06782 0.60006 D28 -1.58124 -0.00027 0.00000 0.06694 0.06664 -1.51460 D29 2.70036 -0.00023 0.00000 0.06245 0.06208 2.76244 D30 -2.94669 0.00008 0.00000 -0.00948 -0.00962 -2.95631 D31 1.22301 0.00010 0.00000 -0.01075 -0.01081 1.21221 D32 -0.77856 0.00014 0.00000 -0.01525 -0.01537 -0.79393 D33 -1.18636 -0.00020 0.00000 0.01855 0.01877 -1.16759 D34 2.98335 -0.00018 0.00000 0.01728 0.01758 3.00093 D35 0.98177 -0.00014 0.00000 0.01278 0.01302 0.99479 D36 -1.34949 -0.00008 0.00000 0.02236 0.02237 -1.32712 D37 2.82021 -0.00006 0.00000 0.02109 0.02119 2.84141 D38 0.81863 -0.00002 0.00000 0.01660 0.01663 0.83527 D39 1.01940 -0.00021 0.00000 -0.00413 -0.00358 1.01582 D40 3.03468 0.00006 0.00000 -0.00910 -0.00911 3.02557 D41 -3.12844 -0.00003 0.00000 -0.00712 -0.00688 -3.13531 D42 -1.11316 0.00024 0.00000 -0.01209 -0.01240 -1.12556 D43 -1.10899 0.00032 0.00000 0.00538 0.00581 -1.10319 D44 0.90629 0.00059 0.00000 0.00040 0.00028 0.90656 D45 1.56842 0.00038 0.00000 -0.06260 -0.06226 1.50617 D46 -2.71322 0.00063 0.00000 -0.05744 -0.05690 -2.77012 D47 -0.54454 0.00070 0.00000 -0.06406 -0.06354 -0.60808 D48 -1.22265 -0.00013 0.00000 0.01373 0.01379 -1.20886 D49 0.77889 0.00012 0.00000 0.01889 0.01915 0.79804 D50 2.94757 0.00019 0.00000 0.01227 0.01250 2.96008 D51 -2.98300 0.00031 0.00000 -0.01652 -0.01669 -2.99970 D52 -0.98146 0.00056 0.00000 -0.01136 -0.01133 -0.99280 D53 1.18722 0.00063 0.00000 -0.01798 -0.01798 1.16924 D54 -2.81916 -0.00007 0.00000 -0.01896 -0.01912 -2.83828 D55 -0.81763 0.00018 0.00000 -0.01380 -0.01375 -0.83138 D56 1.35106 0.00025 0.00000 -0.02042 -0.02040 1.33065 D57 -0.00075 -0.00018 0.00000 0.00211 0.00207 0.00132 D58 1.71881 -0.00285 0.00000 0.11939 0.11836 1.83716 D59 -1.92972 0.00003 0.00000 -0.00249 -0.00190 -1.93162 D60 -1.70010 0.00265 0.00000 -0.12059 -0.11958 -1.81967 D61 0.01946 -0.00003 0.00000 -0.00331 -0.00329 0.01617 D62 2.65412 0.00286 0.00000 -0.12518 -0.12355 2.53057 D63 1.92562 -0.00009 0.00000 0.00567 0.00505 1.93067 D64 -2.63801 -0.00277 0.00000 0.12294 0.12134 -2.51667 D65 -0.00335 0.00012 0.00000 0.00107 0.00108 -0.00227 D66 1.97838 -0.00020 0.00000 -0.01846 -0.01913 1.95925 D67 -2.78560 -0.00257 0.00000 0.08528 0.08593 -2.69967 D68 -0.01161 -0.00007 0.00000 -0.01891 -0.01898 -0.03058 D69 -1.97806 0.00019 0.00000 0.01642 0.01713 -1.96094 D70 0.01691 -0.00011 0.00000 0.01725 0.01730 0.03422 D71 2.77291 0.00251 0.00000 -0.08435 -0.08498 2.68794 D72 1.75395 -0.00026 0.00000 -0.04550 -0.04572 1.70823 D73 -2.50702 -0.00026 0.00000 -0.03773 -0.03771 -2.54474 D74 -0.44018 -0.00051 0.00000 -0.03368 -0.03358 -0.47376 D75 0.00691 -0.00025 0.00000 -0.00232 -0.00241 0.00450 D76 2.10148 -0.00005 0.00000 0.00130 0.00118 2.10267 D77 -2.15605 -0.00009 0.00000 0.00504 0.00501 -2.15105 D78 -2.08677 -0.00019 0.00000 -0.00650 -0.00648 -2.09325 D79 0.00781 0.00002 0.00000 -0.00289 -0.00289 0.00492 D80 2.03345 -0.00003 0.00000 0.00085 0.00093 2.03439 D81 2.17060 -0.00046 0.00000 -0.01128 -0.01134 2.15926 D82 -2.01801 -0.00026 0.00000 -0.00766 -0.00775 -2.02576 D83 0.00764 -0.00030 0.00000 -0.00392 -0.00393 0.00371 D84 -1.21967 -0.00020 0.00000 0.01998 0.01988 -1.19978 D85 -0.02345 0.00006 0.00000 -0.02829 -0.02849 -0.05194 D86 2.01810 -0.00056 0.00000 -0.02623 -0.02637 1.99173 D87 -2.05314 -0.00026 0.00000 -0.02742 -0.02746 -2.08060 D88 0.02149 0.00000 0.00000 0.02887 0.02910 0.05059 D89 -2.02042 0.00070 0.00000 0.02633 0.02664 -1.99378 D90 2.05135 0.00019 0.00000 0.02798 0.02802 2.07937 D91 -0.46441 -0.00022 0.00000 0.00910 0.00912 -0.45529 D92 1.55318 -0.00049 0.00000 0.01255 0.01229 1.56547 D93 -2.59759 -0.00018 0.00000 0.01057 0.01055 -2.58703 Item Value Threshold Converged? Maximum Force 0.010769 0.000450 NO RMS Force 0.001432 0.000300 NO Maximum Displacement 0.102135 0.001800 NO RMS Displacement 0.024218 0.001200 NO Predicted change in Energy= 2.543196D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.021010 0.715192 -0.684244 2 1 0 2.617409 1.270678 -1.400743 3 6 0 2.028437 -0.690328 -0.695158 4 1 0 2.630053 -1.227735 -1.421315 5 6 0 1.090425 -1.349830 0.090883 6 1 0 0.933266 -2.422966 -0.014073 7 6 0 1.073046 1.351480 0.110493 8 1 0 0.909248 2.425790 0.026126 9 6 0 -0.612373 -0.691783 -1.005797 10 1 0 -0.356235 -1.399667 -1.769940 11 6 0 -0.614569 0.709187 -0.989559 12 1 0 -0.371698 1.431821 -1.744994 13 6 0 0.689100 0.758545 1.443379 14 1 0 1.409807 1.127791 2.202386 15 1 0 -0.302789 1.142874 1.755790 16 6 0 0.695674 -0.782331 1.430879 17 1 0 1.415822 -1.158014 2.187375 18 1 0 -0.293906 -1.179960 1.733235 19 8 0 -1.691143 1.161338 -0.192587 20 8 0 -1.684125 -1.167419 -0.218298 21 6 0 -2.357732 -0.010611 0.344528 22 1 0 -2.227220 -0.022804 1.434580 23 1 0 -3.395860 -0.009780 -0.013990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085185 0.000000 3 C 1.405582 2.165706 0.000000 4 H 2.165449 2.498529 1.085380 0.000000 5 C 2.393976 3.379895 1.390205 2.161505 0.000000 6 H 3.388266 4.289778 2.159933 2.507587 1.089649 7 C 1.391080 2.162272 2.393914 3.379801 2.701436 8 H 2.160275 2.507599 3.388662 4.290046 3.780519 9 C 3.002945 3.799832 2.659018 3.312586 2.129614 10 H 3.361943 4.013678 2.710163 3.011481 2.357536 11 C 2.653211 3.306059 3.005128 3.803373 2.883385 12 H 2.713633 3.013178 3.371398 4.023495 3.639482 13 C 2.510507 3.474145 2.909708 3.989872 2.536839 14 H 2.979335 3.802796 3.476208 4.490959 3.270941 15 H 3.396575 4.302045 3.847388 4.931058 3.305530 16 C 2.910814 3.990739 2.510928 3.474941 1.507804 17 H 3.481572 4.496325 2.983793 3.808130 2.130247 18 H 3.846380 4.929828 3.395602 4.301512 2.154658 19 O 3.771054 4.476072 4.185274 5.088238 3.758117 20 O 4.182027 5.083865 3.773344 4.479175 2.797677 21 C 4.556155 5.425837 4.558667 5.429327 3.707780 22 H 4.804322 5.760433 4.805413 5.762039 3.817498 23 H 5.506115 6.302544 5.509096 6.306790 4.683320 6 7 8 9 10 6 H 0.000000 7 C 3.779086 0.000000 8 H 4.848981 1.089995 0.000000 9 C 2.523788 2.874311 3.619317 0.000000 10 H 2.406870 3.625973 4.411510 1.072671 0.000000 11 C 3.627360 2.114402 2.510052 1.401065 2.263403 12 H 4.422488 2.352993 2.401180 2.261422 2.831640 13 C 3.507962 1.508500 2.199267 3.129816 4.009492 14 H 4.212797 2.130601 2.582918 4.206245 5.028551 15 H 4.168388 2.154864 2.471162 3.329890 4.347200 16 C 2.199095 2.537514 3.508701 2.767052 3.425327 17 H 2.584441 3.275438 4.215598 3.811468 4.342687 18 H 2.470648 3.303034 4.166921 2.800363 3.510612 19 O 4.445967 2.787248 2.899777 2.293275 3.290709 20 O 2.910126 3.748993 4.438071 1.412457 2.055437 21 C 4.096183 3.698690 4.087859 2.309470 3.225902 22 H 4.224694 3.812298 4.220993 3.001783 3.957940 23 H 4.956288 4.673291 4.946470 3.032591 3.775509 11 12 13 14 15 11 C 0.000000 12 H 1.073252 0.000000 13 C 2.760647 3.426999 0.000000 14 H 3.802872 4.341429 1.109888 0.000000 15 H 2.796825 3.513364 1.108672 1.769932 0.000000 16 C 3.130476 4.015959 1.540941 2.180315 2.192922 17 H 4.207354 5.036467 2.180563 2.285863 2.904131 18 H 3.329460 4.350348 2.192742 2.906623 2.322960 19 O 1.413724 2.055252 2.916194 3.918279 2.392497 20 O 2.293565 3.287752 3.478894 4.549738 3.338048 21 C 2.310090 3.223514 3.329004 4.352235 2.746813 22 H 3.002149 3.958356 3.019190 3.891190 2.272755 23 H 3.033847 3.770960 4.404674 5.413024 3.745374 16 17 18 19 20 16 C 0.000000 17 H 1.109972 0.000000 18 H 1.108511 1.769151 0.000000 19 O 3.479998 4.549379 3.338074 0.000000 20 O 2.920877 3.923904 2.396111 2.328910 0.000000 21 C 3.331516 4.353428 2.748684 1.451310 1.452145 22 H 3.019968 3.889365 2.272863 2.082605 2.082571 23 H 4.407395 5.414494 3.747564 2.075928 2.076514 21 22 23 21 C 0.000000 22 H 1.097905 0.000000 23 H 1.098292 1.861248 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.019132 0.709258 -0.693997 2 1 0 2.613854 1.260584 -1.415089 3 6 0 2.024484 -0.696307 -0.698497 4 1 0 2.622804 -1.237913 -1.424257 5 6 0 1.088242 -1.350829 0.093792 6 1 0 0.929164 -2.424202 -0.005703 7 6 0 1.074847 1.350565 0.101085 8 1 0 0.912316 2.424716 0.012364 9 6 0 -0.617385 -0.695313 -1.000004 10 1 0 -0.364919 -1.407061 -1.761777 11 6 0 -0.617493 0.705718 -0.990178 12 1 0 -0.376191 1.424531 -1.749750 13 6 0 0.694656 0.764300 1.437992 14 1 0 1.418519 1.135959 2.192806 15 1 0 -0.295588 1.151508 1.752062 16 6 0 0.698952 -0.776625 1.432529 17 1 0 1.421169 -1.149898 2.188247 18 1 0 -0.290151 -1.171415 1.740120 19 8 0 -1.690647 1.163089 -0.191574 20 8 0 -1.687094 -1.165769 -0.206639 21 6 0 -2.357072 -0.005411 0.353204 22 1 0 -2.222807 -0.012806 1.442843 23 1 0 -3.396432 -0.004699 -0.001727 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9047554 1.1047615 1.0293146 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 383.8440017794 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: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 2\exo3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002258 -0.000519 0.000659 Ang= 0.28 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) = -0.562294215871E-02 A.U. after 17 cycles NFock= 16 Conv=0.26D-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 0.003514793 -0.006214092 -0.003614552 2 1 0.000450531 0.000018795 0.000300401 3 6 0.003519950 0.006317565 -0.003554547 4 1 0.000447108 -0.000017232 0.000298531 5 6 -0.007670435 -0.001406157 0.000502381 6 1 0.000278829 -0.000267895 0.000170358 7 6 -0.007597983 0.001292183 0.000605116 8 1 0.000257806 0.000247165 0.000175855 9 6 0.004216121 -0.007382792 0.003180575 10 1 -0.000223527 0.000048895 -0.001328204 11 6 0.004192826 0.007314974 0.003103889 12 1 -0.000207221 -0.000002427 -0.001318412 13 6 0.000356895 0.000053162 0.000514481 14 1 -0.000069966 -0.000019842 0.000126986 15 1 0.000133362 -0.000071463 -0.000023596 16 6 0.000418948 0.000014976 0.000548620 17 1 -0.000039937 0.000052447 0.000117202 18 1 0.000009981 0.000031389 -0.000083761 19 8 -0.000872039 0.000126215 0.000002789 20 8 -0.000930022 0.000017178 0.000021954 21 6 -0.000166211 -0.000148263 0.000380095 22 1 -0.000027097 0.000013411 -0.000144611 23 1 0.000007286 -0.000018193 0.000018448 ------------------------------------------------------------------- Cartesian Forces: Max 0.007670435 RMS 0.002467880 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005844162 RMS 0.000905194 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 --- -0.06560 0.00160 0.00228 0.00342 0.00479 Eigenvalues --- 0.00875 0.00921 0.01002 0.01208 0.01319 Eigenvalues --- 0.01558 0.01693 0.01834 0.01933 0.02029 Eigenvalues --- 0.02164 0.02458 0.02741 0.02902 0.03112 Eigenvalues --- 0.03667 0.03832 0.04465 0.04852 0.05051 Eigenvalues --- 0.05198 0.05373 0.05513 0.05670 0.06010 Eigenvalues --- 0.06431 0.06516 0.07452 0.07793 0.10152 Eigenvalues --- 0.10242 0.10362 0.10984 0.13285 0.16938 Eigenvalues --- 0.22088 0.22476 0.22753 0.23256 0.23495 Eigenvalues --- 0.23921 0.24730 0.25111 0.25498 0.26273 Eigenvalues --- 0.26547 0.26888 0.27696 0.29139 0.30633 Eigenvalues --- 0.31974 0.33109 0.34367 0.35722 0.40108 Eigenvalues --- 0.51218 0.52838 0.60323 Eigenvectors required to have negative eigenvalues: R7 R11 D62 D64 D58 1 0.50101 0.48933 0.22138 -0.21955 -0.20147 D60 D67 D71 R12 R8 1 0.19338 -0.18649 0.18618 0.13306 0.13180 RFO step: Lambda0=8.001879745D-04 Lambda=-3.07229050D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00750833 RMS(Int)= 0.00006322 Iteration 2 RMS(Cart)= 0.00005716 RMS(Int)= 0.00003710 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003710 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05070 0.00006 0.00000 0.00026 0.00026 2.05096 R2 2.65616 -0.00352 0.00000 0.00191 0.00194 2.65810 R3 2.62876 0.00581 0.00000 -0.00123 -0.00121 2.62755 R4 2.05107 0.00006 0.00000 0.00013 0.00013 2.05120 R5 2.62711 0.00584 0.00000 -0.00071 -0.00070 2.62641 R6 2.05914 0.00021 0.00000 -0.00031 -0.00031 2.05883 R7 4.02439 -0.00308 0.00000 0.04748 0.04751 4.07190 R8 4.45510 -0.00068 0.00000 0.00871 0.00865 4.46375 R9 2.84934 0.00054 0.00000 -0.00112 -0.00112 2.84822 R10 2.05979 0.00019 0.00000 -0.00053 -0.00053 2.05927 R11 3.99564 -0.00301 0.00000 0.05540 0.05540 4.05104 R12 4.44651 -0.00064 0.00000 0.01127 0.01121 4.45772 R13 2.85065 0.00052 0.00000 -0.00174 -0.00171 2.84894 R14 2.02705 0.00098 0.00000 0.00099 0.00102 2.02808 R15 2.64763 0.00517 0.00000 -0.00147 -0.00149 2.64614 R16 2.66916 0.00054 0.00000 -0.00115 -0.00114 2.66801 R17 2.02815 0.00099 0.00000 0.00071 0.00075 2.02890 R18 2.67155 0.00061 0.00000 -0.00165 -0.00167 2.66988 R19 2.09738 0.00003 0.00000 0.00042 0.00042 2.09781 R20 2.09509 -0.00023 0.00000 -0.00025 -0.00022 2.09486 R21 2.91196 0.00013 0.00000 -0.00001 -0.00001 2.91195 R22 4.29488 -0.00014 0.00000 0.00671 0.00676 4.30164 R23 2.09754 0.00004 0.00000 0.00031 0.00031 2.09785 R24 2.09478 -0.00004 0.00000 0.00032 0.00032 2.09510 R25 2.74258 0.00094 0.00000 0.00197 0.00193 2.74450 R26 2.74416 0.00071 0.00000 0.00087 0.00087 2.74502 R27 2.07474 -0.00027 0.00000 -0.00067 -0.00066 2.07408 R28 2.07547 -0.00001 0.00000 -0.00016 -0.00016 2.07531 A1 2.09882 -0.00004 0.00000 -0.00220 -0.00219 2.09663 A2 2.11483 0.00012 0.00000 -0.00020 -0.00020 2.11463 A3 2.05491 -0.00003 0.00000 0.00412 0.00407 2.05898 A4 2.09813 -0.00001 0.00000 -0.00195 -0.00194 2.09620 A5 2.05603 -0.00007 0.00000 0.00369 0.00363 2.05966 A6 2.11460 0.00014 0.00000 -0.00011 -0.00011 2.11449 A7 2.10605 0.00013 0.00000 0.00092 0.00091 2.10696 A8 1.67272 0.00024 0.00000 -0.00690 -0.00689 1.66583 A9 1.54857 -0.00011 0.00000 -0.00837 -0.00832 1.54025 A10 2.09507 -0.00028 0.00000 0.00475 0.00460 2.09967 A11 1.71064 -0.00002 0.00000 0.00218 0.00216 1.71280 A12 1.38437 -0.00001 0.00000 0.00454 0.00455 1.38892 A13 2.00260 0.00001 0.00000 0.00127 0.00126 2.00386 A14 1.70320 0.00011 0.00000 -0.01171 -0.01164 1.69156 A15 2.15169 0.00054 0.00000 -0.01180 -0.01182 2.13987 A16 2.10483 0.00013 0.00000 0.00150 0.00146 2.10629 A17 1.67873 0.00020 0.00000 -0.00896 -0.00894 1.66980 A18 1.55432 -0.00013 0.00000 -0.01090 -0.01084 1.54348 A19 2.09261 -0.00023 0.00000 0.00544 0.00526 2.09788 A20 1.71044 0.00000 0.00000 0.00144 0.00141 1.71185 A21 1.38273 -0.00001 0.00000 0.00462 0.00464 1.38737 A22 2.00154 -0.00004 0.00000 0.00159 0.00158 2.00312 A23 1.70838 0.00014 0.00000 -0.01212 -0.01205 1.69633 A24 2.15785 0.00055 0.00000 -0.01220 -0.01224 2.14561 A25 1.87996 -0.00022 0.00000 -0.00058 -0.00060 1.87936 A26 1.78804 0.00054 0.00000 0.00418 0.00415 1.79220 A27 2.30300 -0.00075 0.00000 0.00093 0.00079 2.30379 A28 1.93493 0.00072 0.00000 0.00807 0.00804 1.94297 A29 1.90611 -0.00057 0.00000 0.00079 0.00078 1.90690 A30 1.88444 -0.00021 0.00000 -0.00226 -0.00227 1.88217 A31 1.78990 0.00056 0.00000 0.00317 0.00313 1.79303 A32 2.29796 -0.00071 0.00000 0.00280 0.00258 2.30055 A33 1.90449 -0.00063 0.00000 0.00119 0.00119 1.90568 A34 1.93241 0.00072 0.00000 0.00919 0.00910 1.94151 A35 1.88410 0.00002 0.00000 -0.00049 -0.00048 1.88362 A36 1.91818 -0.00004 0.00000 -0.00040 -0.00036 1.91782 A37 1.96578 0.00016 0.00000 0.00372 0.00368 1.96946 A38 1.84722 -0.00003 0.00000 -0.00117 -0.00117 1.84605 A39 1.91288 -0.00006 0.00000 -0.00054 -0.00054 1.91234 A40 1.93130 -0.00007 0.00000 -0.00142 -0.00142 1.92988 A41 2.14114 -0.00006 0.00000 0.00790 0.00787 2.14902 A42 1.96566 0.00027 0.00000 0.00399 0.00394 1.96960 A43 1.88436 0.00000 0.00000 -0.00048 -0.00047 1.88389 A44 1.91890 -0.00012 0.00000 -0.00115 -0.00113 1.91777 A45 1.91313 -0.00015 0.00000 -0.00082 -0.00082 1.91231 A46 1.93122 -0.00007 0.00000 -0.00150 -0.00148 1.92974 A47 1.84615 0.00005 0.00000 -0.00029 -0.00030 1.84585 A48 1.87563 0.00019 0.00000 -0.00136 -0.00135 1.87428 A49 1.87529 0.00025 0.00000 -0.00104 -0.00105 1.87424 A50 1.86166 0.00074 0.00000 0.00019 0.00019 1.86185 A51 1.89844 -0.00013 0.00000 -0.00017 -0.00019 1.89825 A52 1.88885 -0.00021 0.00000 -0.00025 -0.00025 1.88861 A53 1.89739 -0.00015 0.00000 0.00029 0.00029 1.89768 A54 1.88867 -0.00024 0.00000 -0.00033 -0.00032 1.88834 A55 2.02247 0.00005 0.00000 0.00027 0.00028 2.02274 A56 1.80830 -0.00023 0.00000 0.00058 0.00062 1.80892 D1 -0.00126 0.00001 0.00000 0.00055 0.00055 -0.00071 D2 -2.96328 -0.00033 0.00000 -0.00953 -0.00954 -2.97282 D3 2.95955 0.00037 0.00000 0.01111 0.01111 2.97066 D4 -0.00247 0.00002 0.00000 0.00104 0.00103 -0.00144 D5 0.00243 0.00005 0.00000 0.00886 0.00887 0.01130 D6 1.80194 0.00020 0.00000 0.00528 0.00525 1.80719 D7 1.34425 -0.00006 0.00000 0.00739 0.00742 1.35168 D8 -2.68716 0.00043 0.00000 -0.01319 -0.01322 -2.70038 D9 -2.95663 -0.00029 0.00000 -0.00159 -0.00160 -2.95823 D10 -1.15712 -0.00013 0.00000 -0.00518 -0.00522 -1.16234 D11 -1.61481 -0.00039 0.00000 -0.00307 -0.00305 -1.61786 D12 0.63697 0.00009 0.00000 -0.02365 -0.02369 0.61328 D13 2.94972 0.00029 0.00000 0.00379 0.00381 2.95353 D14 1.15347 0.00014 0.00000 0.00533 0.00538 1.15885 D15 1.60969 0.00040 0.00000 0.00375 0.00374 1.61343 D16 -0.63139 -0.00007 0.00000 0.02228 0.02231 -0.60909 D17 -0.01051 -0.00003 0.00000 -0.00620 -0.00620 -0.01671 D18 -1.80676 -0.00019 0.00000 -0.00465 -0.00463 -1.81139 D19 -1.35054 0.00007 0.00000 -0.00624 -0.00627 -1.35681 D20 2.69155 -0.00040 0.00000 0.01229 0.01230 2.70386 D21 -1.01784 -0.00003 0.00000 0.00129 0.00128 -1.01657 D22 -3.02679 0.00045 0.00000 -0.00127 -0.00127 -3.02806 D23 3.13339 -0.00021 0.00000 0.00148 0.00148 3.13486 D24 1.12444 0.00027 0.00000 -0.00108 -0.00107 1.12337 D25 1.10128 -0.00024 0.00000 0.00231 0.00230 1.10358 D26 -0.90766 0.00024 0.00000 -0.00025 -0.00025 -0.90791 D27 0.60006 0.00014 0.00000 -0.02152 -0.02155 0.57851 D28 -1.51460 0.00015 0.00000 -0.02268 -0.02269 -1.53730 D29 2.76244 0.00015 0.00000 -0.02147 -0.02149 2.74095 D30 -2.95631 -0.00017 0.00000 -0.00423 -0.00423 -2.96055 D31 1.21221 -0.00016 0.00000 -0.00539 -0.00538 1.20683 D32 -0.79393 -0.00016 0.00000 -0.00418 -0.00417 -0.79810 D33 -1.16759 -0.00014 0.00000 -0.00734 -0.00734 -1.17493 D34 3.00093 -0.00012 0.00000 -0.00850 -0.00848 2.99245 D35 0.99479 -0.00012 0.00000 -0.00729 -0.00728 0.98752 D36 -1.32712 0.00009 0.00000 -0.00337 -0.00341 -1.33053 D37 2.84141 0.00010 0.00000 -0.00453 -0.00455 2.83685 D38 0.83527 0.00011 0.00000 -0.00332 -0.00335 0.83192 D39 1.01582 0.00004 0.00000 0.00065 0.00071 1.01653 D40 3.02557 -0.00049 0.00000 0.00256 0.00258 3.02815 D41 -3.13531 0.00021 0.00000 0.00041 0.00044 -3.13487 D42 -1.12556 -0.00032 0.00000 0.00232 0.00231 -1.12325 D43 -1.10319 0.00020 0.00000 -0.00035 -0.00031 -1.10350 D44 0.90656 -0.00033 0.00000 0.00155 0.00156 0.90813 D45 1.50617 -0.00013 0.00000 0.02353 0.02355 1.52972 D46 -2.77012 -0.00017 0.00000 0.02166 0.02170 -2.74842 D47 -0.60808 -0.00017 0.00000 0.02219 0.02223 -0.58585 D48 -1.20886 0.00018 0.00000 0.00282 0.00280 -1.20606 D49 0.79804 0.00013 0.00000 0.00095 0.00096 0.79900 D50 2.96008 0.00013 0.00000 0.00148 0.00149 2.96156 D51 -2.99970 0.00012 0.00000 0.00689 0.00688 -2.99282 D52 -0.99280 0.00008 0.00000 0.00503 0.00503 -0.98777 D53 1.16924 0.00008 0.00000 0.00555 0.00556 1.17480 D54 -2.83828 -0.00006 0.00000 0.00179 0.00183 -2.83645 D55 -0.83138 -0.00010 0.00000 -0.00007 -0.00001 -0.83140 D56 1.33065 -0.00010 0.00000 0.00045 0.00051 1.33117 D57 0.00132 -0.00001 0.00000 -0.00116 -0.00117 0.00015 D58 1.83716 0.00065 0.00000 -0.03251 -0.03248 1.80469 D59 -1.93162 -0.00025 0.00000 -0.00430 -0.00426 -1.93588 D60 -1.81967 -0.00068 0.00000 0.02596 0.02591 -1.79377 D61 0.01617 -0.00001 0.00000 -0.00539 -0.00540 0.01077 D62 2.53057 -0.00092 0.00000 0.02282 0.02283 2.55339 D63 1.93067 0.00024 0.00000 0.00377 0.00372 1.93439 D64 -2.51667 0.00090 0.00000 -0.02758 -0.02758 -2.54425 D65 -0.00227 0.00000 0.00000 0.00063 0.00064 -0.00163 D66 1.95925 -0.00031 0.00000 -0.00124 -0.00126 1.95799 D67 -2.69967 0.00107 0.00000 -0.01803 -0.01805 -2.71772 D68 -0.03058 -0.00009 0.00000 -0.00290 -0.00290 -0.03349 D69 -1.96094 0.00031 0.00000 0.00243 0.00245 -1.95848 D70 0.03422 0.00009 0.00000 0.00187 0.00187 0.03608 D71 2.68794 -0.00106 0.00000 0.02200 0.02203 2.70996 D72 1.70823 0.00013 0.00000 0.01303 0.01303 1.72126 D73 -2.54474 0.00012 0.00000 0.01163 0.01165 -2.53309 D74 -0.47376 0.00000 0.00000 0.00955 0.00958 -0.46418 D75 0.00450 0.00002 0.00000 -0.00022 -0.00022 0.00428 D76 2.10267 0.00010 0.00000 0.00123 0.00121 2.10388 D77 -2.15105 0.00003 0.00000 -0.00049 -0.00050 -2.15155 D78 -2.09325 -0.00007 0.00000 -0.00167 -0.00165 -2.09490 D79 0.00492 0.00001 0.00000 -0.00022 -0.00022 0.00469 D80 2.03439 -0.00006 0.00000 -0.00194 -0.00193 2.03245 D81 2.15926 0.00004 0.00000 0.00091 0.00093 2.16019 D82 -2.02576 0.00012 0.00000 0.00235 0.00235 -2.02341 D83 0.00371 0.00005 0.00000 0.00063 0.00064 0.00435 D84 -1.19978 0.00015 0.00000 -0.00859 -0.00860 -1.20838 D85 -0.05194 -0.00018 0.00000 -0.00357 -0.00357 -0.05551 D86 1.99173 -0.00002 0.00000 -0.00322 -0.00323 1.98851 D87 -2.08060 -0.00017 0.00000 -0.00317 -0.00317 -2.08377 D88 0.05059 0.00018 0.00000 0.00396 0.00396 0.05455 D89 -1.99378 0.00000 0.00000 0.00391 0.00393 -1.98985 D90 2.07937 0.00019 0.00000 0.00361 0.00361 2.08298 D91 -0.45529 -0.00034 0.00000 -0.00284 -0.00286 -0.45814 D92 1.56547 0.00040 0.00000 -0.00255 -0.00258 1.56289 D93 -2.58703 0.00000 0.00000 -0.00258 -0.00258 -2.58962 Item Value Threshold Converged? Maximum Force 0.005844 0.000450 NO RMS Force 0.000905 0.000300 NO Maximum Displacement 0.032205 0.001800 NO RMS Displacement 0.007509 0.001200 NO Predicted change in Energy= 2.505558D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.022738 0.716144 -0.688748 2 1 0 2.617982 1.269849 -1.407791 3 6 0 2.030055 -0.690397 -0.700145 4 1 0 2.630668 -1.225811 -1.428703 5 6 0 1.103917 -1.354392 0.095479 6 1 0 0.950308 -2.428097 -0.007189 7 6 0 1.087914 1.356928 0.116746 8 1 0 0.926290 2.431429 0.034228 9 6 0 -0.624885 -0.692186 -1.007110 10 1 0 -0.351529 -1.401856 -1.764362 11 6 0 -0.627867 0.708011 -0.992550 12 1 0 -0.364781 1.432169 -1.740279 13 6 0 0.692613 0.758707 1.442907 14 1 0 1.405858 1.126672 2.209870 15 1 0 -0.301922 1.141833 1.747876 16 6 0 0.698539 -0.782161 1.429611 17 1 0 1.411074 -1.157829 2.193529 18 1 0 -0.294467 -1.177999 1.723583 19 8 0 -1.703255 1.161810 -0.196478 20 8 0 -1.695792 -1.168323 -0.219851 21 6 0 -2.367700 -0.010771 0.344659 22 1 0 -2.233121 -0.021592 1.433881 23 1 0 -3.406992 -0.010671 -0.010208 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085323 0.000000 3 C 1.406606 2.165406 0.000000 4 H 2.165248 2.495780 1.085449 0.000000 5 C 2.397157 3.382137 1.389834 2.161164 0.000000 6 H 3.391295 4.291576 2.160010 2.507948 1.089485 7 C 1.390439 2.161689 2.397182 3.382165 2.711451 8 H 2.160346 2.508088 3.391666 4.291908 3.790481 9 C 3.015735 3.811340 2.672628 3.325826 2.154757 10 H 3.358573 4.010380 2.703826 3.006186 2.362114 11 C 2.667971 3.320184 3.017548 3.814177 2.904547 12 H 2.705301 3.005623 3.364878 4.016796 3.645820 13 C 2.512966 3.477756 2.912272 3.992557 2.539670 14 H 2.991833 3.818012 3.487055 4.502616 3.273760 15 H 3.394465 4.301216 3.845515 4.929145 3.307255 16 C 2.913051 3.993226 2.513407 3.478491 1.507212 17 H 3.491909 4.507743 2.995828 3.822642 2.129507 18 H 3.844029 4.927455 3.393467 4.300651 2.153443 19 O 3.784702 4.489102 4.197851 5.099215 3.781101 20 O 4.195062 5.095540 3.786956 4.492536 2.823549 21 C 4.568619 5.437655 4.570969 5.441031 3.730890 22 H 4.812706 5.768545 4.814150 5.770699 3.834514 23 H 5.520023 6.316113 5.522638 6.319971 4.707979 6 7 8 9 10 6 H 0.000000 7 C 3.789553 0.000000 8 H 4.859761 1.089717 0.000000 9 C 2.548423 2.897517 3.639711 0.000000 10 H 2.415700 3.636132 4.422874 1.073213 0.000000 11 C 3.646470 2.143720 2.537685 1.400276 2.263537 12 H 4.431107 2.358924 2.411277 2.262316 2.834159 13 C 3.510684 1.507593 2.199313 3.137431 4.005601 14 H 4.214174 2.129619 2.581820 4.216768 5.027563 15 H 4.170459 2.153717 2.471467 3.325339 4.336891 16 C 2.199292 2.539868 3.510857 2.774375 3.418790 17 H 2.582450 3.277417 4.216677 3.821786 4.339496 18 H 2.471392 3.304355 4.167989 2.793184 3.495587 19 O 4.468182 2.815458 2.929106 2.292881 3.295119 20 O 2.938384 3.773488 4.460726 1.411851 2.060848 21 C 4.120247 3.723414 4.112307 2.308465 3.232342 22 H 4.242896 3.829417 4.237713 2.999092 3.959075 23 H 4.982973 4.700067 4.974249 3.032886 3.787916 11 12 13 14 15 11 C 0.000000 12 H 1.073647 0.000000 13 C 2.770864 3.421155 0.000000 14 H 3.816649 4.339605 1.110113 0.000000 15 H 2.793631 3.500781 1.108553 1.769232 0.000000 16 C 3.137966 4.010250 1.540936 2.180080 2.191795 17 H 4.217789 5.033547 2.180075 2.284565 2.901966 18 H 3.323488 4.337771 2.191788 2.905011 2.319971 19 O 1.412842 2.061051 2.930913 3.931708 2.396798 20 O 2.293067 3.293304 3.490370 4.559691 3.339407 21 C 2.309068 3.231212 3.341221 4.360336 2.750445 22 H 2.999454 3.959723 3.028013 3.893949 2.276330 23 H 3.033980 3.785497 4.417040 5.420869 3.749744 16 17 18 19 20 16 C 0.000000 17 H 1.110137 0.000000 18 H 1.108678 1.769216 0.000000 19 O 3.491676 4.559814 3.338566 0.000000 20 O 2.933030 3.934099 2.395984 2.330261 0.000000 21 C 3.342751 4.360413 2.749936 1.452329 1.452604 22 H 3.028715 3.892076 2.275870 2.083090 2.082916 23 H 4.418559 5.420903 3.749200 2.076567 2.076611 21 22 23 21 C 0.000000 22 H 1.097557 0.000000 23 H 1.098207 1.861044 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.021879 0.708934 -0.701545 2 1 0 2.614461 1.257824 -1.426454 3 6 0 2.026483 -0.697659 -0.705791 4 1 0 2.622331 -1.237930 -1.434675 5 6 0 1.103197 -1.355814 0.097958 6 1 0 0.947036 -2.429732 0.001570 7 6 0 1.092419 1.355606 0.105450 8 1 0 0.932400 2.429978 0.018272 9 6 0 -0.629999 -0.695935 -0.999114 10 1 0 -0.361879 -1.409980 -1.754122 11 6 0 -0.630264 0.704322 -0.991696 12 1 0 -0.369660 1.424151 -1.744456 13 6 0 0.702813 0.764914 1.436662 14 1 0 1.420686 1.135422 2.198065 15 1 0 -0.289415 1.151493 1.744768 16 6 0 0.705764 -0.776010 1.431211 17 1 0 1.421508 -1.149138 2.193373 18 1 0 -0.286462 -1.168443 1.732295 19 8 0 -1.700686 1.164231 -0.192444 20 8 0 -1.697740 -1.166000 -0.203946 21 6 0 -2.364552 -0.004300 0.358081 22 1 0 -2.224395 -0.009822 1.446638 23 1 0 -3.405653 -0.004023 0.008556 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8999952 1.0960529 1.0213758 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 383.2625391841 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: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 2\exo3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000319 -0.001149 0.000187 Ang= 0.14 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) = -0.544445319491E-02 A.U. after 15 cycles NFock= 14 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 -0.000536721 0.001339351 0.000589969 2 1 -0.000077785 -0.000002124 -0.000070584 3 6 -0.000503881 -0.001334641 0.000539201 4 1 -0.000078747 0.000003538 -0.000070593 5 6 0.001534546 0.000090867 0.000293900 6 1 -0.000089624 0.000063706 -0.000065239 7 6 0.001673987 -0.000049874 0.000330110 8 1 -0.000098332 -0.000074687 -0.000077908 9 6 -0.001040353 0.001309094 -0.000752304 10 1 0.000033251 -0.000032773 0.000184274 11 6 -0.001142446 -0.001309933 -0.000831897 12 1 0.000012871 0.000025135 0.000214245 13 6 -0.000091534 -0.000008590 -0.000147343 14 1 0.000019270 0.000006435 -0.000024268 15 1 -0.000025470 0.000008012 0.000048386 16 6 -0.000092260 -0.000006082 -0.000117951 17 1 0.000017012 -0.000004464 -0.000025150 18 1 -0.000000063 -0.000011280 0.000028188 19 8 0.000241199 -0.000025853 -0.000032950 20 8 0.000199324 -0.000015479 -0.000003279 21 6 0.000027701 0.000010312 0.000001438 22 1 0.000025409 0.000014581 -0.000018861 23 1 -0.000007353 0.000004750 0.000008617 ------------------------------------------------------------------- Cartesian Forces: Max 0.001673987 RMS 0.000503576 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000920454 RMS 0.000173656 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 --- -0.08376 0.00160 0.00226 0.00342 0.00483 Eigenvalues --- 0.00875 0.00951 0.01028 0.01214 0.01443 Eigenvalues --- 0.01555 0.01649 0.01840 0.01930 0.02029 Eigenvalues --- 0.02171 0.02458 0.02739 0.02901 0.03114 Eigenvalues --- 0.03691 0.03858 0.04483 0.04853 0.05055 Eigenvalues --- 0.05203 0.05388 0.05517 0.05677 0.06015 Eigenvalues --- 0.06435 0.06519 0.07479 0.07803 0.10163 Eigenvalues --- 0.10243 0.10366 0.10989 0.13289 0.16961 Eigenvalues --- 0.22097 0.22492 0.22765 0.23260 0.23509 Eigenvalues --- 0.23926 0.24735 0.25111 0.25499 0.26276 Eigenvalues --- 0.26550 0.26890 0.27697 0.29152 0.30636 Eigenvalues --- 0.31975 0.33114 0.34396 0.35781 0.40125 Eigenvalues --- 0.51221 0.52848 0.60364 Eigenvectors required to have negative eigenvalues: R7 R11 D64 D62 D58 1 -0.49836 -0.49658 0.21601 -0.21397 0.19764 D71 D60 D67 R12 R2 1 -0.18641 -0.18546 0.18331 -0.14316 -0.14288 RFO step: Lambda0=3.523485110D-05 Lambda=-1.23693051D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00208854 RMS(Int)= 0.00000384 Iteration 2 RMS(Cart)= 0.00000361 RMS(Int)= 0.00000195 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000195 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05096 0.00000 0.00000 -0.00004 -0.00004 2.05092 R2 2.65810 0.00088 0.00000 -0.00049 -0.00049 2.65761 R3 2.62755 -0.00092 0.00000 0.00082 0.00082 2.62837 R4 2.05120 0.00000 0.00000 -0.00009 -0.00009 2.05111 R5 2.62641 -0.00088 0.00000 0.00106 0.00106 2.62746 R6 2.05883 -0.00004 0.00000 0.00002 0.00002 2.05885 R7 4.07190 0.00077 0.00000 -0.01124 -0.01124 4.06066 R8 4.46375 0.00026 0.00000 0.00112 0.00112 4.46487 R9 2.84822 -0.00009 0.00000 0.00012 0.00012 2.84834 R10 2.05927 -0.00005 0.00000 -0.00008 -0.00008 2.05919 R11 4.05104 0.00081 0.00000 -0.00624 -0.00624 4.04480 R12 4.45772 0.00027 0.00000 0.00250 0.00250 4.46022 R13 2.84894 -0.00009 0.00000 0.00001 0.00001 2.84894 R14 2.02808 -0.00017 0.00000 0.00008 0.00008 2.02816 R15 2.64614 -0.00083 0.00000 0.00106 0.00106 2.64720 R16 2.66801 -0.00012 0.00000 0.00032 0.00032 2.66833 R17 2.02890 -0.00020 0.00000 -0.00011 -0.00011 2.02879 R18 2.66988 -0.00018 0.00000 -0.00017 -0.00017 2.66972 R19 2.09781 0.00000 0.00000 0.00000 0.00000 2.09781 R20 2.09486 0.00005 0.00000 0.00001 0.00001 2.09488 R21 2.91195 0.00003 0.00000 0.00004 0.00004 2.91198 R22 4.30164 0.00003 0.00000 -0.00941 -0.00941 4.29223 R23 2.09785 0.00000 0.00000 -0.00001 -0.00001 2.09784 R24 2.09510 0.00001 0.00000 -0.00009 -0.00009 2.09501 R25 2.74450 -0.00015 0.00000 -0.00016 -0.00016 2.74434 R26 2.74502 -0.00011 0.00000 -0.00018 -0.00018 2.74484 R27 2.07408 0.00003 0.00000 0.00005 0.00005 2.07413 R28 2.07531 0.00000 0.00000 -0.00002 -0.00002 2.07529 A1 2.09663 0.00001 0.00000 0.00050 0.00050 2.09713 A2 2.11463 0.00000 0.00000 -0.00003 -0.00003 2.11460 A3 2.05898 -0.00002 0.00000 -0.00072 -0.00073 2.05825 A4 2.09620 0.00001 0.00000 0.00058 0.00058 2.09677 A5 2.05966 -0.00002 0.00000 -0.00086 -0.00087 2.05880 A6 2.11449 0.00000 0.00000 0.00001 0.00002 2.11450 A7 2.10696 -0.00003 0.00000 -0.00031 -0.00031 2.10664 A8 1.66583 -0.00004 0.00000 0.00156 0.00156 1.66738 A9 1.54025 0.00003 0.00000 0.00173 0.00174 1.54198 A10 2.09967 0.00005 0.00000 -0.00124 -0.00125 2.09842 A11 1.71280 -0.00002 0.00000 -0.00160 -0.00160 1.71120 A12 1.38892 -0.00001 0.00000 -0.00189 -0.00189 1.38703 A13 2.00386 0.00002 0.00000 0.00008 0.00008 2.00394 A14 1.69156 -0.00002 0.00000 0.00369 0.00370 1.69526 A15 2.13987 -0.00011 0.00000 0.00360 0.00359 2.14347 A16 2.10629 -0.00004 0.00000 -0.00020 -0.00020 2.10609 A17 1.66980 -0.00003 0.00000 0.00058 0.00058 1.67038 A18 1.54348 0.00004 0.00000 0.00087 0.00087 1.54435 A19 2.09788 0.00005 0.00000 -0.00084 -0.00085 2.09703 A20 1.71185 -0.00002 0.00000 -0.00109 -0.00109 1.71075 A21 1.38737 -0.00001 0.00000 -0.00119 -0.00119 1.38618 A22 2.00312 0.00003 0.00000 0.00025 0.00025 2.00337 A23 1.69633 -0.00004 0.00000 0.00245 0.00245 1.69878 A24 2.14561 -0.00014 0.00000 0.00215 0.00214 2.14775 A25 1.87936 0.00004 0.00000 0.00039 0.00039 1.87975 A26 1.79220 -0.00013 0.00000 -0.00137 -0.00137 1.79082 A27 2.30379 0.00016 0.00000 -0.00129 -0.00131 2.30249 A28 1.94297 -0.00012 0.00000 -0.00135 -0.00136 1.94161 A29 1.90690 0.00010 0.00000 -0.00045 -0.00045 1.90645 A30 1.88217 0.00003 0.00000 -0.00013 -0.00013 1.88204 A31 1.79303 -0.00013 0.00000 -0.00161 -0.00161 1.79142 A32 2.30055 0.00019 0.00000 -0.00063 -0.00063 2.29991 A33 1.90568 0.00011 0.00000 -0.00013 -0.00013 1.90555 A34 1.94151 -0.00015 0.00000 -0.00103 -0.00103 1.94048 A35 1.88362 -0.00002 0.00000 0.00006 0.00006 1.88368 A36 1.91782 0.00000 0.00000 0.00035 0.00035 1.91817 A37 1.96946 0.00000 0.00000 -0.00060 -0.00061 1.96886 A38 1.84605 0.00001 0.00000 -0.00004 -0.00004 1.84601 A39 1.91234 0.00001 0.00000 -0.00002 -0.00002 1.91232 A40 1.92988 -0.00001 0.00000 0.00028 0.00028 1.93016 A41 2.14902 0.00002 0.00000 -0.00250 -0.00251 2.14651 A42 1.96960 -0.00002 0.00000 -0.00068 -0.00068 1.96892 A43 1.88389 -0.00001 0.00000 0.00003 0.00003 1.88392 A44 1.91777 0.00001 0.00000 0.00029 0.00029 1.91806 A45 1.91231 0.00002 0.00000 0.00002 0.00002 1.91233 A46 1.92974 0.00000 0.00000 0.00035 0.00035 1.93009 A47 1.84585 0.00000 0.00000 0.00003 0.00003 1.84588 A48 1.87428 -0.00002 0.00000 0.00026 0.00026 1.87454 A49 1.87424 -0.00005 0.00000 0.00025 0.00025 1.87449 A50 1.86185 -0.00013 0.00000 -0.00004 -0.00004 1.86181 A51 1.89825 0.00002 0.00000 -0.00016 -0.00016 1.89809 A52 1.88861 0.00005 0.00000 0.00002 0.00002 1.88863 A53 1.89768 0.00002 0.00000 0.00004 0.00004 1.89772 A54 1.88834 0.00005 0.00000 0.00010 0.00010 1.88844 A55 2.02274 -0.00001 0.00000 0.00004 0.00004 2.02278 A56 1.80892 0.00010 0.00000 0.00287 0.00287 1.81179 D1 -0.00071 0.00000 0.00000 0.00003 0.00003 -0.00068 D2 -2.97282 0.00007 0.00000 0.00182 0.00182 -2.97099 D3 2.97066 -0.00006 0.00000 -0.00159 -0.00159 2.96908 D4 -0.00144 0.00000 0.00000 0.00021 0.00021 -0.00123 D5 0.01130 0.00001 0.00000 0.00047 0.00047 0.01177 D6 1.80719 -0.00005 0.00000 -0.00050 -0.00050 1.80669 D7 1.35168 0.00002 0.00000 -0.00036 -0.00036 1.35132 D8 -2.70038 -0.00010 0.00000 0.00255 0.00255 -2.69783 D9 -2.95823 0.00007 0.00000 0.00205 0.00205 -2.95618 D10 -1.16234 0.00002 0.00000 0.00108 0.00108 -1.16127 D11 -1.61786 0.00009 0.00000 0.00122 0.00122 -1.61663 D12 0.61328 -0.00003 0.00000 0.00413 0.00413 0.61741 D13 2.95353 -0.00006 0.00000 -0.00101 -0.00101 2.95252 D14 1.15885 -0.00001 0.00000 -0.00002 -0.00002 1.15883 D15 1.61343 -0.00007 0.00000 0.00009 0.00008 1.61351 D16 -0.60909 0.00003 0.00000 -0.00506 -0.00506 -0.61415 D17 -0.01671 0.00000 0.00000 0.00075 0.00075 -0.01596 D18 -1.81139 0.00005 0.00000 0.00174 0.00174 -1.80965 D19 -1.35681 -0.00001 0.00000 0.00184 0.00184 -1.35497 D20 2.70386 0.00009 0.00000 -0.00330 -0.00330 2.70055 D21 -1.01657 -0.00002 0.00000 -0.00029 -0.00030 -1.01686 D22 -3.02806 -0.00009 0.00000 0.00069 0.00068 -3.02737 D23 3.13486 0.00002 0.00000 0.00000 0.00000 3.13486 D24 1.12337 -0.00004 0.00000 0.00098 0.00098 1.12435 D25 1.10358 0.00001 0.00000 -0.00056 -0.00056 1.10302 D26 -0.90791 -0.00005 0.00000 0.00042 0.00042 -0.90749 D27 0.57851 -0.00002 0.00000 0.00543 0.00543 0.58394 D28 -1.53730 -0.00003 0.00000 0.00582 0.00582 -1.53148 D29 2.74095 -0.00002 0.00000 0.00561 0.00561 2.74657 D30 -2.96055 0.00005 0.00000 0.00154 0.00154 -2.95901 D31 1.20683 0.00004 0.00000 0.00193 0.00193 1.20876 D32 -0.79810 0.00005 0.00000 0.00172 0.00172 -0.79638 D33 -1.17493 0.00003 0.00000 0.00160 0.00160 -1.17333 D34 2.99245 0.00002 0.00000 0.00199 0.00199 2.99445 D35 0.98752 0.00002 0.00000 0.00179 0.00179 0.98930 D36 -1.33053 0.00000 0.00000 0.00096 0.00096 -1.32957 D37 2.83685 -0.00001 0.00000 0.00135 0.00135 2.83820 D38 0.83192 -0.00001 0.00000 0.00115 0.00114 0.83306 D39 1.01653 0.00003 0.00000 0.00043 0.00043 1.01696 D40 3.02815 0.00010 0.00000 -0.00051 -0.00051 3.02764 D41 -3.13487 -0.00002 0.00000 0.00013 0.00014 -3.13474 D42 -1.12325 0.00005 0.00000 -0.00081 -0.00081 -1.12405 D43 -1.10350 0.00000 0.00000 0.00070 0.00070 -1.10280 D44 0.90813 0.00007 0.00000 -0.00024 -0.00024 0.90789 D45 1.52972 0.00003 0.00000 -0.00377 -0.00377 1.52594 D46 -2.74842 0.00003 0.00000 -0.00360 -0.00360 -2.75202 D47 -0.58585 0.00003 0.00000 -0.00341 -0.00341 -0.58926 D48 -1.20606 -0.00005 0.00000 -0.00173 -0.00173 -1.20778 D49 0.79900 -0.00005 0.00000 -0.00155 -0.00155 0.79745 D50 2.96156 -0.00006 0.00000 -0.00136 -0.00136 2.96020 D51 -2.99282 -0.00002 0.00000 -0.00178 -0.00178 -2.99460 D52 -0.98777 -0.00002 0.00000 -0.00160 -0.00160 -0.98937 D53 1.17480 -0.00002 0.00000 -0.00141 -0.00141 1.17339 D54 -2.83645 0.00001 0.00000 -0.00143 -0.00143 -2.83788 D55 -0.83140 0.00001 0.00000 -0.00126 -0.00126 -0.83265 D56 1.33117 0.00001 0.00000 -0.00106 -0.00106 1.33011 D57 0.00015 0.00000 0.00000 -0.00012 -0.00012 0.00002 D58 1.80469 -0.00015 0.00000 0.00578 0.00578 1.81046 D59 -1.93588 0.00009 0.00000 0.00188 0.00188 -1.93400 D60 -1.79377 0.00015 0.00000 -0.00852 -0.00852 -1.80228 D61 0.01077 0.00000 0.00000 -0.00262 -0.00262 0.00815 D62 2.55339 0.00024 0.00000 -0.00652 -0.00652 2.54688 D63 1.93439 -0.00008 0.00000 -0.00174 -0.00174 1.93266 D64 -2.54425 -0.00024 0.00000 0.00416 0.00416 -2.54009 D65 -0.00163 0.00001 0.00000 0.00026 0.00026 -0.00137 D66 1.95799 0.00004 0.00000 -0.00169 -0.00169 1.95630 D67 -2.71772 -0.00025 0.00000 0.00405 0.00405 -2.71367 D68 -0.03349 0.00001 0.00000 -0.00128 -0.00128 -0.03477 D69 -1.95848 -0.00004 0.00000 0.00185 0.00185 -1.95663 D70 0.03608 -0.00002 0.00000 0.00087 0.00087 0.03695 D71 2.70996 0.00027 0.00000 -0.00210 -0.00210 2.70787 D72 1.72126 -0.00002 0.00000 -0.00184 -0.00184 1.71942 D73 -2.53309 -0.00004 0.00000 -0.00161 -0.00161 -2.53470 D74 -0.46418 -0.00002 0.00000 -0.00151 -0.00151 -0.46569 D75 0.00428 -0.00001 0.00000 -0.00122 -0.00122 0.00307 D76 2.10388 -0.00002 0.00000 -0.00162 -0.00162 2.10226 D77 -2.15155 -0.00001 0.00000 -0.00137 -0.00137 -2.15292 D78 -2.09490 0.00000 0.00000 -0.00088 -0.00088 -2.09578 D79 0.00469 -0.00001 0.00000 -0.00128 -0.00128 0.00341 D80 2.03245 0.00000 0.00000 -0.00103 -0.00103 2.03142 D81 2.16019 -0.00001 0.00000 -0.00099 -0.00099 2.15920 D82 -2.02341 -0.00002 0.00000 -0.00139 -0.00139 -2.02480 D83 0.00435 -0.00001 0.00000 -0.00114 -0.00114 0.00322 D84 -1.20838 -0.00002 0.00000 0.00043 0.00043 -1.20795 D85 -0.05551 0.00004 0.00000 -0.00163 -0.00163 -0.05714 D86 1.98851 0.00000 0.00000 -0.00168 -0.00168 1.98682 D87 -2.08377 0.00002 0.00000 -0.00173 -0.00173 -2.08551 D88 0.05455 -0.00003 0.00000 0.00178 0.00178 0.05633 D89 -1.98985 0.00001 0.00000 0.00198 0.00198 -1.98788 D90 2.08298 -0.00002 0.00000 0.00183 0.00183 2.08481 D91 -0.45814 0.00007 0.00000 0.00171 0.00171 -0.45644 D92 1.56289 -0.00006 0.00000 0.00159 0.00159 1.56448 D93 -2.58962 0.00001 0.00000 0.00178 0.00178 -2.58783 Item Value Threshold Converged? Maximum Force 0.000920 0.000450 NO RMS Force 0.000174 0.000300 YES Maximum Displacement 0.010450 0.001800 NO RMS Displacement 0.002089 0.001200 NO Predicted change in Energy= 1.144012D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.022646 0.716150 -0.687209 2 1 0 2.618625 1.270271 -1.405286 3 6 0 2.029390 -0.690130 -0.698999 4 1 0 2.630282 -1.226105 -1.426839 5 6 0 1.099941 -1.353170 0.094536 6 1 0 0.945018 -2.426595 -0.009170 7 6 0 1.085369 1.356403 0.116607 8 1 0 0.922628 2.430610 0.033011 9 6 0 -0.622288 -0.692888 -1.007884 10 1 0 -0.353470 -1.401700 -1.767619 11 6 0 -0.625712 0.707874 -0.993795 12 1 0 -0.365858 1.431321 -1.743255 13 6 0 0.691460 0.758885 1.443504 14 1 0 1.405785 1.126821 2.209480 15 1 0 -0.302599 1.142209 1.749796 16 6 0 0.697478 -0.782000 1.430078 17 1 0 1.412111 -1.157682 2.192020 18 1 0 -0.294591 -1.178289 1.726410 19 8 0 -1.701023 1.161403 -0.197621 20 8 0 -1.693346 -1.168553 -0.220246 21 6 0 -2.364321 -0.010989 0.345102 22 1 0 -2.227591 -0.021307 1.434088 23 1 0 -3.404287 -0.011072 -0.007751 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085300 0.000000 3 C 1.406346 2.165460 0.000000 4 H 2.165324 2.496496 1.085399 0.000000 5 C 2.396789 3.382058 1.390394 2.161636 0.000000 6 H 3.390850 4.291494 2.160332 2.508202 1.089494 7 C 1.390875 2.162048 2.396807 3.382060 2.709702 8 H 2.160586 2.508285 3.391133 4.291714 3.788432 9 C 3.013950 3.809913 2.669609 3.322507 2.148807 10 H 3.361325 4.012987 2.706714 3.008279 2.362706 11 C 2.666059 3.318335 3.015110 3.811732 2.900042 12 H 2.707703 3.007873 3.365744 4.017323 3.644095 13 C 2.512732 3.477224 2.912047 3.992253 2.539162 14 H 2.989979 3.815507 3.485605 4.500940 3.273665 15 H 3.395186 4.301686 3.846068 4.929677 3.306648 16 C 2.912633 3.992733 2.513045 3.477777 1.507277 17 H 3.489120 4.504580 2.992929 3.819000 2.129578 18 H 3.845003 4.928469 3.394377 4.301180 2.153675 19 O 3.782018 4.486610 4.194703 5.096212 3.775424 20 O 4.192703 5.093651 3.783762 4.489203 2.817024 21 C 4.565071 5.434633 4.566845 5.437126 3.723619 22 H 4.807105 5.763335 4.808250 5.765012 3.826320 23 H 5.517438 6.314302 5.519400 6.317130 4.701037 6 7 8 9 10 6 H 0.000000 7 C 3.787689 0.000000 8 H 4.857440 1.089676 0.000000 9 C 2.541578 2.894851 3.636821 0.000000 10 H 2.414254 3.636990 4.422363 1.073254 0.000000 11 C 3.641644 2.140416 2.533675 1.400836 2.263453 12 H 4.428200 2.360245 2.411202 2.262474 2.833153 13 C 3.510247 1.507597 2.199453 3.137336 4.008905 14 H 4.214436 2.129669 2.582697 4.216141 5.030478 15 H 4.169757 2.153983 2.471541 3.327850 4.341230 16 C 2.199409 2.539377 3.510464 2.773695 3.422541 17 H 2.583322 3.276388 4.216248 3.820235 4.342299 18 H 2.471262 3.304606 4.168138 2.796313 3.501660 19 O 4.462149 2.810826 2.923632 2.293162 3.293978 20 O 2.930561 3.769633 4.456617 1.412019 2.060094 21 C 4.112467 3.717839 4.106439 2.308730 3.231283 22 H 4.234838 3.822243 4.230697 2.998541 3.958376 23 H 4.975058 4.694940 4.968467 3.033918 3.786616 11 12 13 14 15 11 C 0.000000 12 H 1.073587 0.000000 13 C 2.770915 3.424255 0.000000 14 H 3.816211 4.342297 1.110115 0.000000 15 H 2.796488 3.505566 1.108560 1.769215 0.000000 16 C 3.137789 4.012420 1.540955 2.180083 2.192021 17 H 4.216922 5.034927 2.180101 2.284578 2.902635 18 H 3.326675 4.342087 2.192025 2.904852 2.320630 19 O 1.412754 2.060220 2.929042 3.930342 2.397580 20 O 2.293294 3.292586 3.488607 4.558171 3.339890 21 C 2.309149 3.230378 3.337212 4.357088 2.748405 22 H 2.998722 3.958748 3.021530 3.888554 2.271351 23 H 3.034739 3.784774 4.412948 5.417352 3.746931 16 17 18 19 20 16 C 0.000000 17 H 1.110131 0.000000 18 H 1.108630 1.769194 0.000000 19 O 3.489846 4.558524 3.339776 0.000000 20 O 2.930706 3.932303 2.397099 2.330078 0.000000 21 C 3.338599 4.357458 2.748524 1.452244 1.452508 22 H 3.022367 3.887575 2.271684 2.082918 2.082885 23 H 4.414313 5.417692 3.746988 2.076500 2.076592 21 22 23 21 C 0.000000 22 H 1.097584 0.000000 23 H 1.098196 1.861079 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.021668 0.707550 -0.700851 2 1 0 2.615112 1.255976 -1.425370 3 6 0 2.025129 -0.698788 -0.704236 4 1 0 2.620940 -1.240505 -1.432001 5 6 0 1.098370 -1.354904 0.098150 6 1 0 0.940445 -2.428569 0.001705 7 6 0 1.090117 1.354778 0.104036 8 1 0 0.929396 2.428841 0.014853 9 6 0 -0.628142 -0.697242 -0.999124 10 1 0 -0.364964 -1.411214 -1.755997 11 6 0 -0.628286 0.703583 -0.993424 12 1 0 -0.370739 1.421923 -1.748570 13 6 0 0.701856 0.766134 1.436551 14 1 0 1.421058 1.136992 2.196531 15 1 0 -0.289691 1.153591 1.745771 16 6 0 0.704276 -0.774814 1.432342 17 1 0 1.422062 -1.147582 2.192749 18 1 0 -0.287119 -1.167017 1.736270 19 8 0 -1.698335 1.164366 -0.194332 20 8 0 -1.696111 -1.165694 -0.203014 21 6 0 -2.361438 -0.003212 0.358904 22 1 0 -2.218982 -0.007324 1.447197 23 1 0 -3.403251 -0.002994 0.011542 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9000037 1.0978257 1.0231983 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 383.3654618179 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: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 2\exo3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000467 0.000094 0.000178 Ang= 0.06 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) = -0.543268698402E-02 A.U. after 14 cycles NFock= 13 Conv=0.66D-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 -0.000017191 0.000042240 0.000032250 2 1 -0.000003062 0.000000254 -0.000002617 3 6 0.000011376 -0.000022454 0.000000416 4 1 -0.000001713 -0.000000555 -0.000000298 5 6 -0.000001682 -0.000000708 -0.000005266 6 1 0.000004550 -0.000003660 0.000002772 7 6 0.000101965 0.000004998 0.000030814 8 1 -0.000009007 -0.000010341 -0.000006887 9 6 -0.000005651 0.000037569 0.000016086 10 1 0.000005928 -0.000002534 -0.000005006 11 6 -0.000073949 -0.000037463 -0.000047961 12 1 -0.000009208 0.000003274 0.000015282 13 6 -0.000003197 0.000003296 -0.000017305 14 1 0.000003158 -0.000000031 -0.000002884 15 1 -0.000004488 0.000000681 0.000009361 16 6 -0.000004115 -0.000003725 -0.000000475 17 1 0.000002511 0.000002075 -0.000002989 18 1 -0.000000023 -0.000001591 0.000003663 19 8 0.000019124 -0.000007985 -0.000019431 20 8 -0.000017118 -0.000000256 0.000007064 21 6 -0.000002770 -0.000007838 0.000005234 22 1 0.000005402 0.000003889 -0.000013052 23 1 -0.000000842 0.000000864 0.000001233 ------------------------------------------------------------------- Cartesian Forces: Max 0.000101965 RMS 0.000020395 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000048421 RMS 0.000007116 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 --- -0.08169 0.00137 0.00223 0.00343 0.00445 Eigenvalues --- 0.00875 0.00957 0.01024 0.01212 0.01449 Eigenvalues --- 0.01530 0.01581 0.01839 0.01925 0.02029 Eigenvalues --- 0.02170 0.02455 0.02733 0.02905 0.03111 Eigenvalues --- 0.03689 0.03763 0.04467 0.04848 0.05055 Eigenvalues --- 0.05203 0.05394 0.05518 0.05684 0.06015 Eigenvalues --- 0.06437 0.06521 0.07486 0.07806 0.10170 Eigenvalues --- 0.10246 0.10365 0.10988 0.13288 0.16975 Eigenvalues --- 0.22095 0.22495 0.22768 0.23259 0.23519 Eigenvalues --- 0.23926 0.24739 0.25112 0.25499 0.26279 Eigenvalues --- 0.26552 0.26891 0.27698 0.29170 0.30645 Eigenvalues --- 0.31976 0.33116 0.34428 0.35865 0.40175 Eigenvalues --- 0.51222 0.52860 0.60458 Eigenvectors required to have negative eigenvalues: R7 R11 D64 D62 D58 1 -0.50135 -0.49991 0.21331 -0.20816 0.19502 D71 D67 D60 R12 R8 1 -0.18542 0.18151 -0.17977 -0.15282 -0.15076 RFO step: Lambda0=4.047549716D-08 Lambda=-2.75619180D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00048250 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05092 0.00000 0.00000 0.00003 0.00003 2.05095 R2 2.65761 0.00002 0.00000 -0.00001 -0.00001 2.65760 R3 2.62837 -0.00004 0.00000 -0.00010 -0.00010 2.62827 R4 2.05111 0.00000 0.00000 -0.00004 -0.00004 2.05107 R5 2.62746 0.00000 0.00000 0.00021 0.00021 2.62767 R6 2.05885 0.00000 0.00000 0.00004 0.00004 2.05889 R7 4.06066 0.00001 0.00000 -0.00298 -0.00298 4.05767 R8 4.46487 0.00000 0.00000 -0.00066 -0.00066 4.46421 R9 2.84834 0.00000 0.00000 0.00009 0.00009 2.84843 R10 2.05919 -0.00001 0.00000 -0.00007 -0.00007 2.05911 R11 4.04480 0.00005 0.00000 0.00251 0.00251 4.04731 R12 4.46022 0.00002 0.00000 0.00105 0.00105 4.46127 R13 2.84894 -0.00001 0.00000 -0.00012 -0.00012 2.84882 R14 2.02816 0.00001 0.00000 0.00011 0.00011 2.02827 R15 2.64720 -0.00002 0.00000 0.00003 0.00003 2.64723 R16 2.66833 0.00001 0.00000 0.00024 0.00024 2.66857 R17 2.02879 -0.00001 0.00000 -0.00010 -0.00010 2.02869 R18 2.66972 -0.00002 0.00000 -0.00026 -0.00026 2.66946 R19 2.09781 0.00000 0.00000 0.00002 0.00002 2.09784 R20 2.09488 0.00001 0.00000 0.00002 0.00002 2.09490 R21 2.91198 0.00000 0.00000 0.00003 0.00003 2.91202 R22 4.29223 0.00000 0.00000 -0.00219 -0.00219 4.29004 R23 2.09784 0.00000 0.00000 0.00001 0.00001 2.09786 R24 2.09501 0.00000 0.00000 -0.00004 -0.00004 2.09497 R25 2.74434 0.00000 0.00000 0.00008 0.00008 2.74443 R26 2.74484 -0.00001 0.00000 -0.00010 -0.00010 2.74474 R27 2.07413 -0.00001 0.00000 -0.00002 -0.00002 2.07412 R28 2.07529 0.00000 0.00000 -0.00002 -0.00002 2.07527 A1 2.09713 0.00000 0.00000 -0.00003 -0.00003 2.09710 A2 2.11460 0.00000 0.00000 -0.00003 -0.00003 2.11458 A3 2.05825 0.00000 0.00000 0.00005 0.00005 2.05830 A4 2.09677 0.00000 0.00000 0.00009 0.00009 2.09686 A5 2.05880 -0.00001 0.00000 -0.00015 -0.00015 2.05865 A6 2.11450 0.00000 0.00000 0.00002 0.00002 2.11452 A7 2.10664 0.00000 0.00000 -0.00008 -0.00008 2.10656 A8 1.66738 0.00000 0.00000 0.00073 0.00073 1.66811 A9 1.54198 0.00000 0.00000 0.00070 0.00070 1.54269 A10 2.09842 0.00000 0.00000 -0.00038 -0.00038 2.09805 A11 1.71120 0.00000 0.00000 -0.00027 -0.00027 1.71093 A12 1.38703 0.00000 0.00000 -0.00039 -0.00039 1.38664 A13 2.00394 0.00000 0.00000 -0.00005 -0.00005 2.00389 A14 1.69526 0.00000 0.00000 0.00077 0.00077 1.69602 A15 2.14347 0.00000 0.00000 0.00086 0.00086 2.14433 A16 2.10609 0.00000 0.00000 0.00010 0.00010 2.10619 A17 1.67038 0.00000 0.00000 -0.00035 -0.00035 1.67003 A18 1.54435 0.00001 0.00000 -0.00029 -0.00029 1.54406 A19 2.09703 0.00000 0.00000 0.00014 0.00014 2.09717 A20 1.71075 0.00000 0.00000 -0.00011 -0.00011 1.71065 A21 1.38618 0.00000 0.00000 0.00002 0.00002 1.38619 A22 2.00337 0.00000 0.00000 0.00014 0.00014 2.00351 A23 1.69878 -0.00001 0.00000 -0.00045 -0.00045 1.69833 A24 2.14775 -0.00001 0.00000 -0.00059 -0.00059 2.14716 A25 1.87975 0.00001 0.00000 0.00041 0.00041 1.88016 A26 1.79082 0.00000 0.00000 0.00024 0.00024 1.79107 A27 2.30249 0.00000 0.00000 -0.00048 -0.00048 2.30201 A28 1.94161 0.00000 0.00000 -0.00032 -0.00032 1.94128 A29 1.90645 0.00000 0.00000 -0.00018 -0.00018 1.90627 A30 1.88204 0.00000 0.00000 -0.00043 -0.00043 1.88161 A31 1.79142 0.00000 0.00000 -0.00004 -0.00004 1.79138 A32 2.29991 0.00002 0.00000 0.00041 0.00041 2.30032 A33 1.90555 0.00000 0.00000 0.00015 0.00015 1.90570 A34 1.94048 -0.00001 0.00000 0.00009 0.00009 1.94057 A35 1.88368 0.00000 0.00000 -0.00003 -0.00003 1.88366 A36 1.91817 0.00000 0.00000 0.00012 0.00012 1.91829 A37 1.96886 0.00000 0.00000 -0.00003 -0.00003 1.96883 A38 1.84601 0.00000 0.00000 -0.00004 -0.00004 1.84597 A39 1.91232 0.00000 0.00000 -0.00007 -0.00007 1.91225 A40 1.93016 0.00000 0.00000 0.00004 0.00004 1.93020 A41 2.14651 0.00000 0.00000 -0.00001 -0.00001 2.14650 A42 1.96892 0.00000 0.00000 -0.00005 -0.00005 1.96887 A43 1.88392 0.00000 0.00000 -0.00011 -0.00011 1.88380 A44 1.91806 0.00000 0.00000 0.00011 0.00011 1.91817 A45 1.91233 0.00000 0.00000 -0.00009 -0.00009 1.91224 A46 1.93009 0.00000 0.00000 0.00008 0.00008 1.93018 A47 1.84588 0.00000 0.00000 0.00005 0.00005 1.84593 A48 1.87454 0.00001 0.00000 -0.00001 -0.00001 1.87453 A49 1.87449 -0.00001 0.00000 0.00002 0.00002 1.87450 A50 1.86181 0.00000 0.00000 -0.00003 -0.00003 1.86178 A51 1.89809 0.00000 0.00000 -0.00013 -0.00013 1.89795 A52 1.88863 0.00000 0.00000 -0.00002 -0.00002 1.88861 A53 1.89772 0.00000 0.00000 0.00003 0.00003 1.89775 A54 1.88844 0.00000 0.00000 0.00007 0.00007 1.88851 A55 2.02278 0.00000 0.00000 0.00008 0.00008 2.02286 A56 1.81179 0.00001 0.00000 0.00082 0.00082 1.81261 D1 -0.00068 0.00000 0.00000 0.00018 0.00018 -0.00050 D2 -2.97099 0.00001 0.00000 0.00041 0.00041 -2.97058 D3 2.96908 0.00000 0.00000 0.00014 0.00014 2.96921 D4 -0.00123 0.00000 0.00000 0.00037 0.00037 -0.00087 D5 0.01177 0.00000 0.00000 0.00080 0.00080 0.01257 D6 1.80669 0.00000 0.00000 0.00047 0.00047 1.80716 D7 1.35132 0.00000 0.00000 0.00062 0.00062 1.35194 D8 -2.69783 0.00000 0.00000 -0.00025 -0.00025 -2.69808 D9 -2.95618 0.00000 0.00000 0.00085 0.00085 -2.95534 D10 -1.16127 0.00000 0.00000 0.00052 0.00052 -1.16075 D11 -1.61663 0.00001 0.00000 0.00067 0.00067 -1.61596 D12 0.61741 0.00000 0.00000 -0.00020 -0.00020 0.61720 D13 2.95252 0.00000 0.00000 0.00045 0.00045 2.95297 D14 1.15883 0.00000 0.00000 0.00033 0.00033 1.15916 D15 1.61351 0.00000 0.00000 0.00047 0.00047 1.61398 D16 -0.61415 0.00000 0.00000 -0.00094 -0.00094 -0.61508 D17 -0.01596 0.00000 0.00000 0.00068 0.00068 -0.01529 D18 -1.80965 0.00000 0.00000 0.00056 0.00056 -1.80909 D19 -1.35497 0.00000 0.00000 0.00069 0.00069 -1.35428 D20 2.70055 0.00000 0.00000 -0.00071 -0.00071 2.69984 D21 -1.01686 0.00000 0.00000 0.00017 0.00017 -1.01669 D22 -3.02737 0.00000 0.00000 0.00010 0.00010 -3.02727 D23 3.13486 0.00000 0.00000 0.00015 0.00015 3.13501 D24 1.12435 0.00000 0.00000 0.00008 0.00008 1.12443 D25 1.10302 0.00000 0.00000 0.00008 0.00008 1.10310 D26 -0.90749 0.00000 0.00000 0.00001 0.00001 -0.90748 D27 0.58394 0.00000 0.00000 0.00142 0.00142 0.58535 D28 -1.53148 0.00000 0.00000 0.00163 0.00163 -1.52984 D29 2.74657 0.00000 0.00000 0.00158 0.00158 2.74815 D30 -2.95901 0.00000 0.00000 0.00010 0.00010 -2.95891 D31 1.20876 0.00000 0.00000 0.00032 0.00032 1.20908 D32 -0.79638 0.00000 0.00000 0.00026 0.00026 -0.79612 D33 -1.17333 0.00000 0.00000 0.00017 0.00017 -1.17315 D34 2.99445 0.00000 0.00000 0.00039 0.00039 2.99483 D35 0.98930 0.00000 0.00000 0.00033 0.00033 0.98964 D36 -1.32957 0.00000 0.00000 0.00000 0.00000 -1.32958 D37 2.83820 0.00000 0.00000 0.00021 0.00021 2.83841 D38 0.83306 0.00000 0.00000 0.00016 0.00016 0.83322 D39 1.01696 0.00000 0.00000 0.00011 0.00011 1.01707 D40 3.02764 0.00001 0.00000 0.00009 0.00009 3.02773 D41 -3.13474 0.00000 0.00000 0.00011 0.00011 -3.13463 D42 -1.12405 0.00000 0.00000 0.00009 0.00009 -1.12397 D43 -1.10280 0.00000 0.00000 0.00013 0.00013 -1.10267 D44 0.90789 0.00000 0.00000 0.00011 0.00011 0.90800 D45 1.52594 0.00000 0.00000 0.00059 0.00059 1.52654 D46 -2.75202 0.00000 0.00000 0.00059 0.00059 -2.75142 D47 -0.58926 0.00000 0.00000 0.00072 0.00072 -0.58854 D48 -1.20778 -0.00001 0.00000 -0.00039 -0.00039 -1.20817 D49 0.79745 0.00000 0.00000 -0.00039 -0.00039 0.79706 D50 2.96020 -0.00001 0.00000 -0.00026 -0.00026 2.95994 D51 -2.99460 0.00000 0.00000 -0.00007 -0.00007 -2.99467 D52 -0.98937 0.00000 0.00000 -0.00007 -0.00007 -0.98944 D53 1.17339 0.00000 0.00000 0.00005 0.00005 1.17344 D54 -2.83788 0.00000 0.00000 -0.00021 -0.00021 -2.83809 D55 -0.83265 0.00000 0.00000 -0.00021 -0.00021 -0.83286 D56 1.33011 0.00000 0.00000 -0.00009 -0.00009 1.33002 D57 0.00002 0.00000 0.00000 -0.00020 -0.00020 -0.00018 D58 1.81046 -0.00001 0.00000 -0.00130 -0.00130 1.80916 D59 -1.93400 0.00000 0.00000 -0.00001 -0.00001 -1.93401 D60 -1.80228 0.00001 0.00000 -0.00189 -0.00189 -1.80417 D61 0.00815 0.00000 0.00000 -0.00299 -0.00299 0.00516 D62 2.54688 0.00001 0.00000 -0.00170 -0.00170 2.54518 D63 1.93266 0.00000 0.00000 0.00020 0.00020 1.93285 D64 -2.54009 -0.00001 0.00000 -0.00090 -0.00090 -2.54100 D65 -0.00137 0.00000 0.00000 0.00039 0.00039 -0.00098 D66 1.95630 0.00000 0.00000 -0.00031 -0.00031 1.95599 D67 -2.71367 0.00000 0.00000 0.00088 0.00088 -2.71279 D68 -0.03477 0.00000 0.00000 -0.00082 -0.00082 -0.03559 D69 -1.95663 0.00000 0.00000 0.00065 0.00065 -1.95598 D70 0.03695 0.00000 0.00000 0.00020 0.00020 0.03716 D71 2.70787 0.00001 0.00000 0.00132 0.00132 2.70919 D72 1.71942 0.00000 0.00000 0.00064 0.00064 1.72006 D73 -2.53470 0.00000 0.00000 0.00064 0.00064 -2.53406 D74 -0.46569 0.00000 0.00000 0.00056 0.00055 -0.46514 D75 0.00307 0.00000 0.00000 -0.00126 -0.00126 0.00181 D76 2.10226 0.00000 0.00000 -0.00149 -0.00149 2.10076 D77 -2.15292 0.00000 0.00000 -0.00144 -0.00144 -2.15435 D78 -2.09578 0.00000 0.00000 -0.00116 -0.00116 -2.09694 D79 0.00341 0.00000 0.00000 -0.00139 -0.00139 0.00202 D80 2.03142 0.00000 0.00000 -0.00134 -0.00134 2.03009 D81 2.15920 0.00000 0.00000 -0.00109 -0.00109 2.15811 D82 -2.02480 0.00000 0.00000 -0.00132 -0.00132 -2.02612 D83 0.00322 0.00000 0.00000 -0.00127 -0.00127 0.00195 D84 -1.20795 0.00000 0.00000 -0.00045 -0.00045 -1.20841 D85 -0.05714 0.00000 0.00000 -0.00069 -0.00069 -0.05784 D86 1.98682 0.00000 0.00000 -0.00074 -0.00074 1.98608 D87 -2.08551 0.00000 0.00000 -0.00075 -0.00075 -2.08625 D88 0.05633 0.00000 0.00000 0.00092 0.00092 0.05725 D89 -1.98788 0.00001 0.00000 0.00108 0.00108 -1.98680 D90 2.08481 0.00000 0.00000 0.00092 0.00092 2.08573 D91 -0.45644 0.00000 0.00000 0.00017 0.00017 -0.45627 D92 1.56448 0.00000 0.00000 0.00008 0.00008 1.56456 D93 -2.58783 0.00000 0.00000 0.00024 0.00024 -2.58759 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.002032 0.001800 NO RMS Displacement 0.000483 0.001200 YES Predicted change in Energy=-1.175684D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.023005 0.716276 -0.686792 2 1 0 2.619266 1.270353 -1.404691 3 6 0 2.029218 -0.690001 -0.698981 4 1 0 2.630052 -1.226072 -1.426768 5 6 0 1.098984 -1.352786 0.094035 6 1 0 0.943943 -2.426211 -0.009728 7 6 0 1.085934 1.356696 0.117040 8 1 0 0.923026 2.430820 0.033222 9 6 0 -0.621998 -0.693298 -1.007730 10 1 0 -0.354041 -1.401998 -1.767959 11 6 0 -0.625965 0.707485 -0.994264 12 1 0 -0.365507 1.430985 -1.743388 13 6 0 0.691304 0.759062 1.443597 14 1 0 1.405279 1.126864 2.209981 15 1 0 -0.302891 1.142355 1.749535 16 6 0 0.697392 -0.781839 1.429987 17 1 0 1.412771 -1.157481 2.191256 18 1 0 -0.294350 -1.178292 1.727116 19 8 0 -1.701307 1.161104 -0.198432 20 8 0 -1.693360 -1.168824 -0.220193 21 6 0 -2.364145 -0.011209 0.345137 22 1 0 -2.226636 -0.021013 1.434021 23 1 0 -3.404326 -0.011507 -0.007046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085315 0.000000 3 C 1.406343 2.165449 0.000000 4 H 2.165361 2.496547 1.085379 0.000000 5 C 2.396774 3.382056 1.390502 2.161728 0.000000 6 H 3.390873 4.291529 2.160399 2.508247 1.089516 7 C 1.390822 2.161996 2.396798 3.382061 2.709611 8 H 2.160564 2.508288 3.391063 4.291663 3.788184 9 C 3.014289 3.810420 2.669135 3.321937 2.147228 10 H 3.362492 4.014223 2.707319 3.008682 2.362356 11 C 2.666769 3.319156 3.014988 3.811475 2.899062 12 H 2.707802 3.008220 3.365126 4.016662 3.642833 13 C 2.512731 3.477241 2.912119 3.992305 2.539177 14 H 2.990228 3.815784 3.486023 4.501369 3.274096 15 H 3.395147 4.301689 3.845971 4.929554 3.306306 16 C 2.912448 3.992555 2.512907 3.477581 1.507324 17 H 3.488053 4.503426 2.991993 3.817929 2.129541 18 H 3.845318 4.928817 3.394605 4.301324 2.153782 19 O 3.782442 4.487132 4.194516 5.095890 3.774495 20 O 4.193171 5.094249 3.783662 4.488986 2.815984 21 C 4.565215 5.434950 4.566462 5.436685 3.722384 22 H 4.806338 5.762697 4.807238 5.764000 3.824778 23 H 5.517938 6.315081 5.519287 6.317001 4.699899 6 7 8 9 10 6 H 0.000000 7 C 3.787693 0.000000 8 H 4.857266 1.089636 0.000000 9 C 2.539915 2.895619 3.637416 0.000000 10 H 2.413535 3.638288 4.423308 1.073315 0.000000 11 C 3.640601 2.141744 2.534756 1.400853 2.263286 12 H 4.426985 2.360803 2.411707 2.262644 2.833112 13 C 3.510263 1.507532 2.199461 3.137374 4.009616 14 H 4.214769 2.129602 2.582856 4.216219 5.031337 15 H 4.169444 2.154023 2.471587 3.327756 4.341556 16 C 2.199438 2.539316 3.510419 2.773282 3.423006 17 H 2.583371 3.275711 4.215788 3.819589 4.342442 18 H 2.471294 3.305101 4.168569 2.796775 3.502735 19 O 4.461143 2.811848 2.924546 2.293181 3.293636 20 O 2.929281 3.770471 4.457256 1.412146 2.060031 21 C 4.111157 3.718364 4.106858 2.308803 3.231097 22 H 4.233433 3.821732 4.230141 2.998162 3.958081 23 H 4.973756 4.695722 4.969161 3.034396 3.786624 11 12 13 14 15 11 C 0.000000 12 H 1.073535 0.000000 13 C 2.771466 3.424208 0.000000 14 H 3.816938 4.342499 1.110127 0.000000 15 H 2.796770 3.505387 1.108573 1.769207 0.000000 16 C 3.137889 4.012063 1.540973 2.180055 2.192076 17 H 4.216881 5.034268 2.180056 2.284434 2.903077 18 H 3.327466 4.342555 2.192085 2.904417 2.320771 19 O 1.412615 2.060118 2.929588 3.930967 2.398019 20 O 2.293263 3.292768 3.488777 4.558233 3.339878 21 C 2.309066 3.230544 3.337019 4.356765 2.748056 22 H 2.998237 3.958285 3.020427 3.887227 2.270192 23 H 3.034936 3.785510 4.412746 5.416954 3.746449 16 17 18 19 20 16 C 0.000000 17 H 1.110138 0.000000 18 H 1.108608 1.769215 0.000000 19 O 3.490062 4.558940 3.340665 0.000000 20 O 2.930622 3.932336 2.397776 2.330044 0.000000 21 C 3.338229 4.357429 2.748818 1.452288 1.452454 22 H 3.021392 3.887190 2.271327 2.082852 2.082852 23 H 4.413906 5.417584 3.747087 2.076516 2.076588 21 22 23 21 C 0.000000 22 H 1.097575 0.000000 23 H 1.098185 1.861107 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.022253 0.706380 -0.701187 2 1 0 2.616104 1.253947 -1.426045 3 6 0 2.024656 -0.699959 -0.703818 4 1 0 2.620122 -1.242591 -1.431154 5 6 0 1.096955 -1.354819 0.098694 6 1 0 0.938498 -2.428503 0.003090 7 6 0 1.091244 1.354782 0.103289 8 1 0 0.930747 2.428747 0.013026 9 6 0 -0.628188 -0.698201 -0.998267 10 1 0 -0.366227 -1.412778 -1.755077 11 6 0 -0.628351 0.702647 -0.994334 12 1 0 -0.370016 1.420326 -1.749765 13 6 0 0.702192 0.767258 1.435996 14 1 0 1.421271 1.138338 2.196001 15 1 0 -0.289312 1.155306 1.744657 16 6 0 0.704103 -0.773711 1.432862 17 1 0 1.422579 -1.146093 2.192816 18 1 0 -0.287072 -1.165454 1.738019 19 8 0 -1.698170 1.164574 -0.195840 20 8 0 -1.696545 -1.165462 -0.201753 21 6 0 -2.361182 -0.002220 0.359271 22 1 0 -2.217823 -0.004985 1.447440 23 1 0 -3.403247 -0.002106 0.012699 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9000089 1.0978196 1.0232095 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 383.3656906161 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: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 2\exo3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000431 -0.000028 0.000166 Ang= 0.05 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) = -0.543286300962E-02 A.U. after 14 cycles NFock= 13 Conv=0.23D-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 -0.000011583 -0.000009756 0.000003018 2 1 0.000000389 -0.000000459 0.000000131 3 6 0.000008179 0.000026039 -0.000020308 4 1 0.000001865 0.000000284 0.000002123 5 6 -0.000041077 -0.000003164 -0.000013664 6 1 0.000007479 -0.000006397 0.000005577 7 6 0.000027597 0.000005276 0.000006337 8 1 -0.000001391 -0.000002720 -0.000000576 9 6 0.000023467 -0.000011958 0.000025426 10 1 0.000010853 -0.000000300 -0.000006564 11 6 -0.000017643 0.000010398 -0.000016946 12 1 -0.000001240 0.000000886 0.000007233 13 6 0.000000406 -0.000002951 -0.000000576 14 1 -0.000000758 0.000001316 0.000000692 15 1 0.000001798 -0.000001011 -0.000001993 16 6 -0.000000535 0.000002562 0.000006686 17 1 -0.000002665 -0.000001718 0.000001023 18 1 -0.000001020 0.000002538 -0.000001572 19 8 0.000010984 -0.000002413 -0.000006067 20 8 -0.000012557 -0.000002753 0.000009762 21 6 0.000001151 -0.000003345 0.000002269 22 1 -0.000004237 0.000000042 -0.000000993 23 1 0.000000541 -0.000000397 -0.000001016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000041077 RMS 0.000010124 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000021528 RMS 0.000003623 Search for a saddle point. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.08223 0.00100 0.00242 0.00337 0.00368 Eigenvalues --- 0.00875 0.00959 0.01027 0.01206 0.01398 Eigenvalues --- 0.01557 0.01564 0.01837 0.01923 0.02027 Eigenvalues --- 0.02165 0.02453 0.02731 0.02908 0.03110 Eigenvalues --- 0.03701 0.03758 0.04470 0.04843 0.05057 Eigenvalues --- 0.05201 0.05398 0.05518 0.05688 0.06013 Eigenvalues --- 0.06439 0.06522 0.07494 0.07808 0.10173 Eigenvalues --- 0.10249 0.10365 0.10988 0.13288 0.16985 Eigenvalues --- 0.22095 0.22499 0.22773 0.23260 0.23529 Eigenvalues --- 0.23926 0.24742 0.25112 0.25499 0.26283 Eigenvalues --- 0.26554 0.26891 0.27698 0.29187 0.30643 Eigenvalues --- 0.31976 0.33115 0.34456 0.35939 0.40227 Eigenvalues --- 0.51224 0.52864 0.60541 Eigenvectors required to have negative eigenvalues: R7 R11 D64 D62 D58 1 -0.50510 -0.49816 0.20986 -0.20838 0.19326 D71 D60 D67 R12 R8 1 -0.18262 -0.18209 0.18128 -0.15413 -0.15259 RFO step: Lambda0=1.095780376D-09 Lambda=-2.12897016D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00063317 RMS(Int)= 0.00000049 Iteration 2 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05095 0.00000 0.00000 0.00005 0.00005 2.05100 R2 2.65760 -0.00001 0.00000 -0.00001 -0.00001 2.65760 R3 2.62827 -0.00001 0.00000 -0.00024 -0.00024 2.62803 R4 2.05107 0.00000 0.00000 -0.00005 -0.00005 2.05102 R5 2.62767 0.00002 0.00000 0.00022 0.00022 2.62788 R6 2.05889 0.00000 0.00000 0.00009 0.00009 2.05897 R7 4.05767 -0.00002 0.00000 -0.00414 -0.00414 4.05354 R8 4.46421 -0.00001 0.00000 -0.00120 -0.00120 4.46300 R9 2.84843 0.00001 0.00000 0.00017 0.00017 2.84860 R10 2.05911 0.00000 0.00000 -0.00008 -0.00008 2.05903 R11 4.04731 0.00001 0.00000 0.00407 0.00407 4.05138 R12 4.46127 0.00000 0.00000 0.00106 0.00106 4.46233 R13 2.84882 0.00000 0.00000 -0.00014 -0.00014 2.84868 R14 2.02827 0.00001 0.00000 0.00016 0.00016 2.02843 R15 2.64723 0.00001 0.00000 -0.00002 -0.00002 2.64721 R16 2.66857 0.00001 0.00000 0.00036 0.00036 2.66892 R17 2.02869 0.00000 0.00000 -0.00016 -0.00016 2.02853 R18 2.66946 -0.00001 0.00000 -0.00035 -0.00035 2.66911 R19 2.09784 0.00000 0.00000 0.00000 0.00000 2.09784 R20 2.09490 0.00000 0.00000 0.00004 0.00004 2.09494 R21 2.91202 0.00000 0.00000 0.00000 0.00000 2.91202 R22 4.29004 0.00000 0.00000 -0.00039 -0.00039 4.28966 R23 2.09786 0.00000 0.00000 0.00000 0.00000 2.09785 R24 2.09497 0.00000 0.00000 -0.00004 -0.00004 2.09493 R25 2.74443 0.00000 0.00000 0.00013 0.00013 2.74456 R26 2.74474 0.00000 0.00000 -0.00013 -0.00013 2.74461 R27 2.07412 0.00000 0.00000 -0.00002 -0.00002 2.07410 R28 2.07527 0.00000 0.00000 0.00000 0.00000 2.07527 A1 2.09710 0.00000 0.00000 -0.00010 -0.00010 2.09699 A2 2.11458 0.00000 0.00000 -0.00003 -0.00003 2.11455 A3 2.05830 0.00000 0.00000 0.00015 0.00015 2.05846 A4 2.09686 0.00000 0.00000 0.00008 0.00008 2.09695 A5 2.05865 0.00000 0.00000 -0.00014 -0.00014 2.05851 A6 2.11452 0.00000 0.00000 0.00003 0.00003 2.11456 A7 2.10656 0.00000 0.00000 -0.00012 -0.00012 2.10644 A8 1.66811 0.00000 0.00000 0.00074 0.00074 1.66885 A9 1.54269 0.00000 0.00000 0.00060 0.00060 1.54328 A10 2.09805 0.00000 0.00000 -0.00039 -0.00039 2.09766 A11 1.71093 0.00000 0.00000 -0.00015 -0.00015 1.71078 A12 1.38664 0.00000 0.00000 -0.00027 -0.00027 1.38637 A13 2.00389 0.00000 0.00000 -0.00015 -0.00015 2.00374 A14 1.69602 0.00000 0.00000 0.00100 0.00100 1.69702 A15 2.14433 0.00001 0.00000 0.00119 0.00119 2.14552 A16 2.10619 0.00000 0.00000 0.00014 0.00014 2.10633 A17 1.67003 0.00000 0.00000 -0.00081 -0.00081 1.66921 A18 1.54406 0.00000 0.00000 -0.00065 -0.00065 1.54340 A19 2.09717 0.00000 0.00000 0.00039 0.00038 2.09755 A20 1.71065 0.00000 0.00000 0.00019 0.00019 1.71083 A21 1.38619 0.00000 0.00000 0.00028 0.00028 1.38648 A22 2.00351 0.00000 0.00000 0.00012 0.00012 2.00364 A23 1.69833 0.00000 0.00000 -0.00094 -0.00094 1.69739 A24 2.14716 0.00000 0.00000 -0.00112 -0.00112 2.14605 A25 1.88016 0.00000 0.00000 0.00058 0.00058 1.88075 A26 1.79107 0.00000 0.00000 0.00010 0.00010 1.79116 A27 2.30201 -0.00001 0.00000 -0.00062 -0.00062 2.30139 A28 1.94128 0.00001 0.00000 -0.00032 -0.00032 1.94096 A29 1.90627 0.00000 0.00000 -0.00023 -0.00023 1.90604 A30 1.88161 0.00000 0.00000 -0.00057 -0.00057 1.88104 A31 1.79138 0.00000 0.00000 -0.00019 -0.00019 1.79120 A32 2.30032 0.00001 0.00000 0.00070 0.00070 2.30101 A33 1.90570 0.00000 0.00000 0.00023 0.00023 1.90593 A34 1.94057 0.00000 0.00000 0.00031 0.00031 1.94088 A35 1.88366 0.00000 0.00000 0.00009 0.00009 1.88374 A36 1.91829 0.00000 0.00000 -0.00005 -0.00005 1.91824 A37 1.96883 0.00000 0.00000 0.00001 0.00001 1.96884 A38 1.84597 0.00000 0.00000 -0.00003 -0.00003 1.84594 A39 1.91225 0.00000 0.00000 0.00000 0.00000 1.91225 A40 1.93020 0.00000 0.00000 -0.00001 -0.00001 1.93019 A41 2.14650 0.00000 0.00000 0.00035 0.00034 2.14684 A42 1.96887 0.00000 0.00000 -0.00001 -0.00001 1.96886 A43 1.88380 0.00000 0.00000 -0.00010 -0.00010 1.88371 A44 1.91817 0.00000 0.00000 0.00007 0.00007 1.91824 A45 1.91224 0.00000 0.00000 -0.00002 -0.00002 1.91222 A46 1.93018 0.00000 0.00000 0.00002 0.00002 1.93019 A47 1.84593 0.00000 0.00000 0.00004 0.00004 1.84597 A48 1.87453 0.00000 0.00000 -0.00002 -0.00002 1.87452 A49 1.87450 0.00000 0.00000 0.00002 0.00002 1.87452 A50 1.86178 0.00000 0.00000 0.00000 0.00000 1.86178 A51 1.89795 0.00000 0.00000 -0.00009 -0.00009 1.89786 A52 1.88861 0.00000 0.00000 -0.00005 -0.00005 1.88855 A53 1.89775 0.00000 0.00000 0.00008 0.00008 1.89784 A54 1.88851 0.00000 0.00000 0.00004 0.00004 1.88855 A55 2.02286 0.00000 0.00000 0.00002 0.00002 2.02288 A56 1.81261 0.00000 0.00000 -0.00008 -0.00008 1.81253 D1 -0.00050 0.00000 0.00000 0.00030 0.00030 -0.00020 D2 -2.97058 0.00000 0.00000 0.00047 0.00047 -2.97011 D3 2.96921 0.00000 0.00000 0.00042 0.00042 2.96963 D4 -0.00087 0.00000 0.00000 0.00059 0.00059 -0.00028 D5 0.01257 0.00000 0.00000 0.00102 0.00102 0.01359 D6 1.80716 0.00000 0.00000 0.00077 0.00077 1.80793 D7 1.35194 0.00000 0.00000 0.00093 0.00093 1.35287 D8 -2.69808 0.00000 0.00000 -0.00075 -0.00075 -2.69883 D9 -2.95534 0.00000 0.00000 0.00091 0.00091 -2.95443 D10 -1.16075 0.00000 0.00000 0.00065 0.00065 -1.16009 D11 -1.61596 0.00000 0.00000 0.00081 0.00081 -1.61515 D12 0.61720 0.00000 0.00000 -0.00087 -0.00087 0.61634 D13 2.95297 0.00000 0.00000 0.00094 0.00094 2.95391 D14 1.15916 0.00000 0.00000 0.00068 0.00068 1.15985 D15 1.61398 0.00000 0.00000 0.00087 0.00087 1.61485 D16 -0.61508 0.00000 0.00000 -0.00087 -0.00087 -0.61595 D17 -0.01529 0.00000 0.00000 0.00111 0.00111 -0.01418 D18 -1.80909 0.00000 0.00000 0.00085 0.00085 -1.80824 D19 -1.35428 0.00000 0.00000 0.00103 0.00103 -1.35325 D20 2.69984 0.00000 0.00000 -0.00070 -0.00070 2.69914 D21 -1.01669 0.00000 0.00000 -0.00003 -0.00003 -1.01672 D22 -3.02727 0.00000 0.00000 -0.00005 -0.00005 -3.02732 D23 3.13501 0.00000 0.00000 -0.00005 -0.00005 3.13496 D24 1.12443 0.00000 0.00000 -0.00007 -0.00007 1.12436 D25 1.10310 0.00000 0.00000 -0.00008 -0.00008 1.10302 D26 -0.90748 0.00000 0.00000 -0.00011 -0.00011 -0.90758 D27 0.58535 0.00000 0.00000 0.00156 0.00156 0.58691 D28 -1.52984 0.00000 0.00000 0.00165 0.00165 -1.52819 D29 2.74815 0.00000 0.00000 0.00162 0.00162 2.74977 D30 -2.95891 0.00000 0.00000 -0.00013 -0.00013 -2.95904 D31 1.20908 0.00000 0.00000 -0.00004 -0.00004 1.20904 D32 -0.79612 0.00000 0.00000 -0.00007 -0.00007 -0.79619 D33 -1.17315 0.00000 0.00000 0.00016 0.00016 -1.17299 D34 2.99483 0.00000 0.00000 0.00026 0.00026 2.99509 D35 0.98964 0.00000 0.00000 0.00022 0.00022 0.98986 D36 -1.32958 0.00000 0.00000 0.00002 0.00002 -1.32956 D37 2.83841 0.00000 0.00000 0.00011 0.00011 2.83853 D38 0.83322 0.00000 0.00000 0.00008 0.00008 0.83330 D39 1.01707 0.00000 0.00000 -0.00001 -0.00001 1.01706 D40 3.02773 0.00000 0.00000 -0.00007 -0.00007 3.02767 D41 -3.13463 0.00000 0.00000 -0.00001 -0.00001 -3.13464 D42 -1.12397 0.00000 0.00000 -0.00007 -0.00007 -1.12403 D43 -1.10267 0.00000 0.00000 -0.00006 -0.00006 -1.10272 D44 0.90800 0.00000 0.00000 -0.00011 -0.00011 0.90789 D45 1.52654 0.00000 0.00000 0.00163 0.00163 1.52817 D46 -2.75142 0.00000 0.00000 0.00161 0.00161 -2.74981 D47 -0.58854 0.00000 0.00000 0.00156 0.00156 -0.58698 D48 -1.20817 0.00000 0.00000 -0.00005 -0.00005 -1.20821 D49 0.79706 0.00000 0.00000 -0.00006 -0.00006 0.79699 D50 2.95994 0.00000 0.00000 -0.00011 -0.00011 2.95983 D51 -2.99467 0.00000 0.00000 0.00018 0.00018 -2.99448 D52 -0.98944 0.00000 0.00000 0.00017 0.00017 -0.98927 D53 1.17344 0.00000 0.00000 0.00012 0.00012 1.17356 D54 -2.83809 0.00000 0.00000 0.00007 0.00007 -2.83802 D55 -0.83286 0.00000 0.00000 0.00005 0.00005 -0.83281 D56 1.33002 0.00000 0.00000 0.00000 0.00000 1.33002 D57 -0.00018 0.00000 0.00000 -0.00003 -0.00003 -0.00020 D58 1.80916 0.00000 0.00000 -0.00219 -0.00219 1.80697 D59 -1.93401 0.00000 0.00000 0.00036 0.00036 -1.93365 D60 -1.80417 0.00000 0.00000 -0.00217 -0.00217 -1.80634 D61 0.00516 0.00000 0.00000 -0.00433 -0.00433 0.00083 D62 2.54518 0.00000 0.00000 -0.00179 -0.00179 2.54339 D63 1.93285 0.00000 0.00000 0.00027 0.00027 1.93312 D64 -2.54100 0.00000 0.00000 -0.00189 -0.00189 -2.54289 D65 -0.00098 0.00000 0.00000 0.00065 0.00065 -0.00033 D66 1.95599 0.00000 0.00000 0.00010 0.00010 1.95609 D67 -2.71279 0.00000 0.00000 0.00151 0.00151 -2.71129 D68 -0.03559 0.00000 0.00000 -0.00052 -0.00052 -0.03610 D69 -1.95598 0.00000 0.00000 0.00011 0.00011 -1.95587 D70 0.03716 0.00000 0.00000 -0.00053 -0.00053 0.03663 D71 2.70919 0.00000 0.00000 0.00161 0.00161 2.71080 D72 1.72006 0.00000 0.00000 0.00139 0.00139 1.72145 D73 -2.53406 0.00000 0.00000 0.00145 0.00145 -2.53261 D74 -0.46514 0.00000 0.00000 0.00143 0.00143 -0.46371 D75 0.00181 0.00000 0.00000 -0.00183 -0.00183 -0.00002 D76 2.10076 0.00000 0.00000 -0.00197 -0.00197 2.09879 D77 -2.15435 0.00000 0.00000 -0.00192 -0.00192 -2.15627 D78 -2.09694 0.00000 0.00000 -0.00194 -0.00194 -2.09888 D79 0.00202 0.00000 0.00000 -0.00209 -0.00209 -0.00007 D80 2.03009 0.00000 0.00000 -0.00203 -0.00203 2.02805 D81 2.15811 0.00000 0.00000 -0.00190 -0.00190 2.15621 D82 -2.02612 0.00000 0.00000 -0.00204 -0.00204 -2.02816 D83 0.00195 0.00000 0.00000 -0.00199 -0.00199 -0.00004 D84 -1.20841 0.00000 0.00000 -0.00079 -0.00079 -1.20920 D85 -0.05784 0.00000 0.00000 0.00021 0.00021 -0.05763 D86 1.98608 0.00000 0.00000 0.00026 0.00026 1.98634 D87 -2.08625 0.00000 0.00000 0.00018 0.00018 -2.08607 D88 0.05725 0.00000 0.00000 0.00018 0.00018 0.05743 D89 -1.98680 0.00000 0.00000 0.00025 0.00025 -1.98655 D90 2.08573 0.00000 0.00000 0.00014 0.00014 2.08588 D91 -0.45627 0.00000 0.00000 -0.00007 -0.00007 -0.45634 D92 1.56456 0.00000 0.00000 -0.00008 -0.00008 1.56448 D93 -2.58759 0.00000 0.00000 0.00006 0.00006 -2.58753 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.002482 0.001800 NO RMS Displacement 0.000633 0.001200 YES Predicted change in Energy=-1.059001D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.023397 0.716411 -0.686526 2 1 0 2.619915 1.270307 -1.404391 3 6 0 2.028739 -0.689861 -0.699244 4 1 0 2.629273 -1.226096 -1.427119 5 6 0 1.097726 -1.352246 0.093393 6 1 0 0.942629 -2.425725 -0.010209 7 6 0 1.087135 1.357237 0.117703 8 1 0 0.924289 2.431317 0.033759 9 6 0 -0.621555 -0.693836 -1.007408 10 1 0 -0.354607 -1.402321 -1.768312 11 6 0 -0.626359 0.706943 -0.994662 12 1 0 -0.364851 1.430710 -1.743041 13 6 0 0.691312 0.759423 1.443738 14 1 0 1.404521 1.127079 2.210905 15 1 0 -0.303188 1.142696 1.748778 16 6 0 0.697357 -0.781477 1.429889 17 1 0 1.413548 -1.157231 2.190339 18 1 0 -0.294064 -1.177967 1.727959 19 8 0 -1.701482 1.160576 -0.198864 20 8 0 -1.693113 -1.169356 -0.219797 21 6 0 -2.364106 -0.011749 0.345126 22 1 0 -2.226585 -0.021050 1.434004 23 1 0 -3.404285 -0.012317 -0.007065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085341 0.000000 3 C 1.406340 2.165405 0.000000 4 H 2.165387 2.496524 1.085353 0.000000 5 C 2.396766 3.382041 1.390616 2.161830 0.000000 6 H 3.390942 4.291584 2.160470 2.508289 1.089562 7 C 1.390693 2.161883 2.396795 3.382051 2.709612 8 H 2.160497 2.508259 3.390995 4.291597 3.788005 9 C 3.014554 3.810850 2.668152 3.320744 2.145039 10 H 3.363658 4.015367 2.707553 3.008489 2.361720 11 C 2.667630 3.320174 3.014611 3.810879 2.897687 12 H 2.707430 3.008196 3.363867 4.015370 3.640942 13 C 2.512832 3.477405 2.912302 3.992468 2.539242 14 H 2.991113 3.816813 3.487103 4.502518 3.274910 15 H 3.394911 4.301545 3.845641 4.929181 3.305691 16 C 2.912261 3.992392 2.512803 3.477424 1.507413 17 H 3.486947 4.502260 2.991084 3.816901 2.129544 18 H 3.845652 4.929193 3.394846 4.301481 2.153894 19 O 3.782832 4.487740 4.193929 5.095120 3.772963 20 O 4.193614 5.094843 3.783115 4.488192 2.814305 21 C 4.565600 5.435526 4.565920 5.435929 3.720830 22 H 4.806542 5.763042 4.806853 5.763464 3.823658 23 H 5.518374 6.315745 5.518688 6.316141 4.698255 6 7 8 9 10 6 H 0.000000 7 C 3.787882 0.000000 8 H 4.857276 1.089593 0.000000 9 C 2.537818 2.896963 3.638714 0.000000 10 H 2.412697 3.640169 4.424909 1.073400 0.000000 11 C 3.639297 2.143898 2.536853 1.400845 2.263047 12 H 4.425416 2.361362 2.412491 2.262907 2.833162 13 C 3.510312 1.507457 2.199442 3.137466 4.010529 14 H 4.215342 2.129601 2.582948 4.216426 5.032551 15 H 4.168900 2.153934 2.471545 3.327276 4.341621 16 C 2.199452 2.539263 3.510374 2.772657 3.423531 17 H 2.583264 3.274891 4.215197 3.818634 4.342506 18 H 2.471344 3.305737 4.169128 2.797118 3.503985 19 O 4.459649 2.813410 2.926358 2.293214 3.293278 20 O 2.927376 3.771917 4.458691 1.412334 2.060040 21 C 4.109506 3.719799 4.108413 2.308912 3.230850 22 H 4.232273 3.822704 4.231170 2.998208 3.958160 23 H 4.971943 4.697244 4.970872 3.034591 3.786111 11 12 13 14 15 11 C 0.000000 12 H 1.073451 0.000000 13 C 2.772148 3.423691 0.000000 14 H 3.817937 4.342413 1.110128 0.000000 15 H 2.796566 3.504219 1.108593 1.769202 0.000000 16 C 3.137844 4.011177 1.540975 2.180059 2.192082 17 H 4.216704 5.033052 2.180046 2.284421 2.903760 18 H 3.328058 4.342585 2.192083 2.903733 2.320774 19 O 1.412432 2.060106 2.929936 3.931331 2.397677 20 O 2.293224 3.293159 3.488985 4.558208 3.339575 21 C 2.308963 3.230812 3.337249 4.356674 2.747793 22 H 2.998185 3.958191 3.020490 3.886735 2.269988 23 H 3.034724 3.786040 4.412972 5.416847 3.746177 16 17 18 19 20 16 C 0.000000 17 H 1.110137 0.000000 18 H 1.108587 1.769227 0.000000 19 O 3.489819 4.558939 3.340996 0.000000 20 O 2.930232 3.931951 2.398159 2.330041 0.000000 21 C 3.337925 4.357477 2.749066 1.452357 1.452385 22 H 3.021209 3.887611 2.271454 2.082842 2.082848 23 H 4.413605 5.417649 3.747335 2.076536 2.076561 21 22 23 21 C 0.000000 22 H 1.097567 0.000000 23 H 1.098185 1.861110 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.023104 0.704138 -0.702055 2 1 0 2.617563 1.249983 -1.427753 3 6 0 2.023709 -0.702201 -0.702979 4 1 0 2.618513 -1.246541 -1.429543 5 6 0 1.094806 -1.354778 0.100200 6 1 0 0.935590 -2.428561 0.006464 7 6 0 1.093339 1.354834 0.101786 8 1 0 0.933607 2.428713 0.009693 9 6 0 -0.628212 -0.699846 -0.996825 10 1 0 -0.367739 -1.415584 -1.753172 11 6 0 -0.628299 0.700999 -0.995831 12 1 0 -0.368443 1.417578 -1.751666 13 6 0 0.702717 0.769500 1.434912 14 1 0 1.421283 1.141179 2.195110 15 1 0 -0.288840 1.158662 1.742069 16 6 0 0.703573 -0.771474 1.433986 17 1 0 1.422618 -1.143241 2.193701 18 1 0 -0.287531 -1.162111 1.740713 19 8 0 -1.697587 1.164906 -0.198098 20 8 0 -1.697064 -1.165135 -0.199487 21 6 0 -2.361144 -0.000579 0.359288 22 1 0 -2.217764 -0.001207 1.447450 23 1 0 -3.403210 -0.000602 0.012720 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8999854 1.0978449 1.0232382 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 383.3668680111 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: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 2\exo3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000820 -0.000002 0.000292 Ang= 0.10 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) = -0.543298624132E-02 A.U. after 12 cycles NFock= 11 Conv=0.36D-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 -0.000000192 -0.000010032 -0.000005837 2 1 0.000001390 0.000000347 0.000000711 3 6 0.000008149 0.000019993 -0.000018664 4 1 0.000002670 -0.000000513 0.000002081 5 6 -0.000020902 -0.000007694 0.000002979 6 1 0.000005156 -0.000003378 0.000003206 7 6 0.000004449 0.000004327 0.000006936 8 1 0.000000345 -0.000001252 -0.000000180 9 6 0.000005943 -0.000016844 0.000015703 10 1 0.000008599 0.000001334 -0.000003754 11 6 -0.000004937 0.000018171 -0.000000841 12 1 -0.000002688 -0.000001079 0.000000995 13 6 0.000001288 -0.000003419 -0.000001321 14 1 -0.000000278 0.000001333 -0.000000132 15 1 0.000003846 -0.000000332 -0.000001535 16 6 0.000000668 0.000003582 0.000000846 17 1 -0.000004056 -0.000002708 0.000001992 18 1 -0.000002138 0.000002931 -0.000003751 19 8 0.000004026 -0.000001046 -0.000002413 20 8 -0.000008262 -0.000001394 0.000003376 21 6 0.000001607 -0.000000350 -0.000003043 22 1 -0.000004731 -0.000001560 0.000002742 23 1 0.000000049 -0.000000415 -0.000000098 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020902 RMS 0.000006458 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000021122 RMS 0.000002663 Search for a saddle point. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.08098 0.00103 0.00239 0.00325 0.00358 Eigenvalues --- 0.00875 0.00957 0.01030 0.01167 0.01347 Eigenvalues --- 0.01558 0.01579 0.01837 0.01921 0.02026 Eigenvalues --- 0.02165 0.02453 0.02728 0.02909 0.03111 Eigenvalues --- 0.03697 0.03721 0.04467 0.04841 0.05059 Eigenvalues --- 0.05200 0.05401 0.05517 0.05688 0.06014 Eigenvalues --- 0.06439 0.06522 0.07497 0.07810 0.10176 Eigenvalues --- 0.10251 0.10365 0.10988 0.13288 0.16992 Eigenvalues --- 0.22095 0.22501 0.22775 0.23260 0.23536 Eigenvalues --- 0.23926 0.24745 0.25112 0.25499 0.26285 Eigenvalues --- 0.26556 0.26891 0.27698 0.29199 0.30644 Eigenvalues --- 0.31976 0.33115 0.34474 0.35997 0.40272 Eigenvalues --- 0.51224 0.52868 0.60611 Eigenvectors required to have negative eigenvalues: R7 R11 D62 D64 D58 1 0.50540 0.49752 0.20973 -0.20756 -0.19266 D60 D71 D67 R12 R8 1 0.18498 0.18123 -0.18108 0.15498 0.15102 RFO step: Lambda0=8.178190000D-10 Lambda=-2.67816248D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00016115 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05100 0.00000 0.00000 0.00001 0.00001 2.05101 R2 2.65760 -0.00001 0.00000 -0.00001 -0.00001 2.65759 R3 2.62803 0.00001 0.00000 -0.00005 -0.00005 2.62798 R4 2.05102 0.00000 0.00000 -0.00001 -0.00001 2.05101 R5 2.62788 0.00002 0.00000 0.00007 0.00007 2.62795 R6 2.05897 0.00000 0.00000 0.00002 0.00002 2.05900 R7 4.05354 -0.00001 0.00000 -0.00094 -0.00094 4.05260 R8 4.46300 0.00000 0.00000 -0.00037 -0.00037 4.46263 R9 2.84860 0.00000 0.00000 0.00003 0.00003 2.84863 R10 2.05903 0.00000 0.00000 -0.00002 -0.00002 2.05901 R11 4.05138 0.00000 0.00000 0.00095 0.00095 4.05233 R12 4.46233 0.00000 0.00000 0.00022 0.00022 4.46254 R13 2.84868 0.00000 0.00000 -0.00004 -0.00004 2.84864 R14 2.02843 0.00001 0.00000 0.00004 0.00004 2.02847 R15 2.64721 0.00001 0.00000 0.00002 0.00002 2.64723 R16 2.66892 0.00001 0.00000 0.00008 0.00008 2.66900 R17 2.02853 0.00000 0.00000 -0.00004 -0.00004 2.02849 R18 2.66911 -0.00001 0.00000 -0.00008 -0.00008 2.66903 R19 2.09784 0.00000 0.00000 0.00000 0.00000 2.09784 R20 2.09494 0.00000 0.00000 0.00000 0.00000 2.09494 R21 2.91202 0.00000 0.00000 -0.00001 -0.00001 2.91201 R22 4.28966 0.00000 0.00000 0.00107 0.00107 4.29072 R23 2.09785 0.00000 0.00000 -0.00001 -0.00001 2.09785 R24 2.09493 0.00000 0.00000 0.00000 0.00000 2.09493 R25 2.74456 0.00000 0.00000 0.00002 0.00002 2.74458 R26 2.74461 0.00000 0.00000 -0.00003 -0.00003 2.74458 R27 2.07410 0.00000 0.00000 0.00000 0.00000 2.07410 R28 2.07527 0.00000 0.00000 0.00000 0.00000 2.07527 A1 2.09699 0.00000 0.00000 -0.00001 -0.00001 2.09698 A2 2.11455 0.00000 0.00000 -0.00001 -0.00001 2.11454 A3 2.05846 0.00000 0.00000 0.00003 0.00003 2.05849 A4 2.09695 0.00000 0.00000 0.00003 0.00003 2.09698 A5 2.05851 0.00000 0.00000 -0.00002 -0.00002 2.05848 A6 2.11456 0.00000 0.00000 0.00000 0.00000 2.11455 A7 2.10644 0.00000 0.00000 -0.00006 -0.00006 2.10639 A8 1.66885 0.00000 0.00000 0.00018 0.00018 1.66903 A9 1.54328 0.00000 0.00000 0.00009 0.00009 1.54337 A10 2.09766 0.00000 0.00000 -0.00004 -0.00004 2.09762 A11 1.71078 0.00000 0.00000 0.00006 0.00006 1.71084 A12 1.38637 0.00000 0.00000 0.00006 0.00006 1.38643 A13 2.00374 0.00000 0.00000 -0.00005 -0.00005 2.00370 A14 1.69702 0.00000 0.00000 0.00012 0.00012 1.69715 A15 2.14552 0.00000 0.00000 0.00019 0.00019 2.14571 A16 2.10633 0.00000 0.00000 0.00002 0.00002 2.10635 A17 1.66921 0.00000 0.00000 -0.00016 -0.00016 1.66905 A18 1.54340 0.00000 0.00000 -0.00011 -0.00011 1.54330 A19 2.09755 0.00000 0.00000 0.00009 0.00009 2.09765 A20 1.71083 0.00000 0.00000 0.00005 0.00005 1.71088 A21 1.38648 0.00000 0.00000 0.00005 0.00005 1.38652 A22 2.00364 0.00000 0.00000 0.00004 0.00004 2.00367 A23 1.69739 0.00000 0.00000 -0.00025 -0.00025 1.69714 A24 2.14605 0.00000 0.00000 -0.00030 -0.00030 2.14574 A25 1.88075 0.00000 0.00000 0.00014 0.00014 1.88088 A26 1.79116 0.00000 0.00000 0.00009 0.00009 1.79125 A27 2.30139 -0.00001 0.00000 -0.00018 -0.00018 2.30121 A28 1.94096 0.00001 0.00000 -0.00004 -0.00004 1.94093 A29 1.90604 0.00000 0.00000 -0.00005 -0.00005 1.90599 A30 1.88104 0.00000 0.00000 -0.00014 -0.00014 1.88090 A31 1.79120 0.00000 0.00000 0.00003 0.00003 1.79123 A32 2.30101 0.00000 0.00000 0.00014 0.00014 2.30116 A33 1.90593 0.00000 0.00000 0.00005 0.00005 1.90598 A34 1.94088 0.00000 0.00000 0.00007 0.00007 1.94095 A35 1.88374 0.00000 0.00000 0.00002 0.00002 1.88376 A36 1.91824 0.00000 0.00000 -0.00003 -0.00003 1.91821 A37 1.96884 0.00000 0.00000 0.00001 0.00001 1.96885 A38 1.84594 0.00000 0.00000 0.00000 0.00000 1.84594 A39 1.91225 0.00000 0.00000 0.00002 0.00002 1.91227 A40 1.93019 0.00000 0.00000 -0.00002 -0.00002 1.93017 A41 2.14684 0.00000 0.00000 -0.00003 -0.00003 2.14681 A42 1.96886 0.00000 0.00000 0.00000 0.00000 1.96886 A43 1.88371 0.00000 0.00000 0.00001 0.00001 1.88372 A44 1.91824 0.00000 0.00000 -0.00001 -0.00001 1.91823 A45 1.91222 0.00000 0.00000 0.00003 0.00003 1.91225 A46 1.93019 0.00000 0.00000 -0.00002 -0.00002 1.93018 A47 1.84597 0.00000 0.00000 -0.00001 -0.00001 1.84596 A48 1.87452 0.00000 0.00000 0.00000 0.00000 1.87452 A49 1.87452 0.00000 0.00000 0.00000 0.00000 1.87452 A50 1.86178 0.00000 0.00000 0.00001 0.00001 1.86179 A51 1.89786 0.00000 0.00000 0.00000 0.00000 1.89786 A52 1.88855 0.00000 0.00000 -0.00001 -0.00001 1.88855 A53 1.89784 0.00000 0.00000 0.00003 0.00003 1.89786 A54 1.88855 0.00000 0.00000 0.00000 0.00000 1.88856 A55 2.02288 0.00000 0.00000 -0.00003 -0.00003 2.02285 A56 1.81253 0.00000 0.00000 -0.00024 -0.00024 1.81230 D1 -0.00020 0.00000 0.00000 0.00014 0.00014 -0.00007 D2 -2.97011 0.00000 0.00000 0.00012 0.00012 -2.97000 D3 2.96963 0.00000 0.00000 0.00022 0.00022 2.96985 D4 -0.00028 0.00000 0.00000 0.00020 0.00020 -0.00008 D5 0.01359 0.00000 0.00000 0.00025 0.00025 0.01385 D6 1.80793 0.00000 0.00000 0.00021 0.00021 1.80814 D7 1.35287 0.00000 0.00000 0.00024 0.00024 1.35311 D8 -2.69883 0.00000 0.00000 -0.00017 -0.00017 -2.69900 D9 -2.95443 0.00000 0.00000 0.00017 0.00017 -2.95426 D10 -1.16009 0.00000 0.00000 0.00013 0.00013 -1.15997 D11 -1.61515 0.00000 0.00000 0.00016 0.00016 -1.61499 D12 0.61634 0.00000 0.00000 -0.00025 -0.00025 0.61608 D13 2.95391 0.00000 0.00000 0.00028 0.00028 2.95419 D14 1.15985 0.00000 0.00000 0.00011 0.00011 1.15996 D15 1.61485 0.00000 0.00000 0.00015 0.00015 1.61500 D16 -0.61595 0.00000 0.00000 -0.00013 -0.00013 -0.61608 D17 -0.01418 0.00000 0.00000 0.00026 0.00026 -0.01392 D18 -1.80824 0.00000 0.00000 0.00009 0.00009 -1.80815 D19 -1.35325 0.00000 0.00000 0.00013 0.00013 -1.35312 D20 2.69914 0.00000 0.00000 -0.00015 -0.00015 2.69899 D21 -1.01672 0.00000 0.00000 -0.00007 -0.00007 -1.01679 D22 -3.02732 0.00000 0.00000 -0.00010 -0.00010 -3.02743 D23 3.13496 0.00000 0.00000 -0.00006 -0.00006 3.13490 D24 1.12436 0.00000 0.00000 -0.00010 -0.00010 1.12426 D25 1.10302 0.00000 0.00000 -0.00005 -0.00005 1.10297 D26 -0.90758 0.00000 0.00000 -0.00009 -0.00009 -0.90767 D27 0.58691 0.00000 0.00000 0.00013 0.00013 0.58704 D28 -1.52819 0.00000 0.00000 0.00009 0.00009 -1.52810 D29 2.74977 0.00000 0.00000 0.00010 0.00010 2.74987 D30 -2.95904 0.00000 0.00000 -0.00026 -0.00026 -2.95930 D31 1.20904 0.00000 0.00000 -0.00030 -0.00030 1.20874 D32 -0.79619 0.00000 0.00000 -0.00029 -0.00029 -0.79648 D33 -1.17299 0.00000 0.00000 -0.00014 -0.00014 -1.17313 D34 2.99509 0.00000 0.00000 -0.00018 -0.00018 2.99491 D35 0.98986 0.00000 0.00000 -0.00017 -0.00017 0.98969 D36 -1.32956 0.00000 0.00000 -0.00012 -0.00012 -1.32968 D37 2.83853 0.00000 0.00000 -0.00016 -0.00016 2.83836 D38 0.83330 0.00000 0.00000 -0.00015 -0.00015 0.83314 D39 1.01706 0.00000 0.00000 -0.00008 -0.00008 1.01698 D40 3.02767 0.00000 0.00000 -0.00006 -0.00006 3.02760 D41 -3.13464 0.00000 0.00000 -0.00009 -0.00009 -3.13473 D42 -1.12403 0.00000 0.00000 -0.00007 -0.00007 -1.12410 D43 -1.10272 0.00000 0.00000 -0.00009 -0.00009 -1.10282 D44 0.90789 0.00000 0.00000 -0.00008 -0.00008 0.90781 D45 1.52817 0.00000 0.00000 0.00030 0.00030 1.52846 D46 -2.74981 0.00000 0.00000 0.00029 0.00029 -2.74952 D47 -0.58698 0.00000 0.00000 0.00025 0.00025 -0.58673 D48 -1.20821 0.00000 0.00000 -0.00010 -0.00010 -1.20831 D49 0.79699 0.00000 0.00000 -0.00010 -0.00010 0.79689 D50 2.95983 0.00000 0.00000 -0.00014 -0.00014 2.95968 D51 -2.99448 0.00000 0.00000 -0.00003 -0.00003 -2.99451 D52 -0.98927 0.00000 0.00000 -0.00003 -0.00003 -0.98931 D53 1.17356 0.00000 0.00000 -0.00008 -0.00008 1.17348 D54 -2.83802 0.00000 0.00000 -0.00003 -0.00003 -2.83805 D55 -0.83281 0.00000 0.00000 -0.00004 -0.00004 -0.83285 D56 1.33002 0.00000 0.00000 -0.00008 -0.00008 1.32994 D57 -0.00020 0.00000 0.00000 0.00008 0.00008 -0.00012 D58 1.80697 0.00000 0.00000 -0.00046 -0.00046 1.80651 D59 -1.93365 0.00000 0.00000 0.00009 0.00009 -1.93356 D60 -1.80634 0.00000 0.00000 -0.00031 -0.00031 -1.80665 D61 0.00083 0.00000 0.00000 -0.00085 -0.00085 -0.00002 D62 2.54339 0.00000 0.00000 -0.00030 -0.00030 2.54309 D63 1.93312 0.00000 0.00000 0.00023 0.00023 1.93335 D64 -2.54289 0.00000 0.00000 -0.00031 -0.00031 -2.54320 D65 -0.00033 0.00000 0.00000 0.00024 0.00024 -0.00009 D66 1.95609 0.00000 0.00000 0.00009 0.00009 1.95618 D67 -2.71129 0.00000 0.00000 0.00038 0.00038 -2.71090 D68 -0.03610 0.00000 0.00000 -0.00009 -0.00009 -0.03619 D69 -1.95587 0.00000 0.00000 -0.00017 -0.00017 -1.95603 D70 0.03663 0.00000 0.00000 -0.00029 -0.00029 0.03634 D71 2.71080 0.00000 0.00000 0.00017 0.00017 2.71097 D72 1.72145 0.00000 0.00000 0.00032 0.00032 1.72177 D73 -2.53261 0.00000 0.00000 0.00033 0.00033 -2.53227 D74 -0.46371 0.00000 0.00000 0.00034 0.00034 -0.46337 D75 -0.00002 0.00000 0.00000 -0.00020 -0.00020 -0.00021 D76 2.09879 0.00000 0.00000 -0.00016 -0.00016 2.09863 D77 -2.15627 0.00000 0.00000 -0.00017 -0.00017 -2.15643 D78 -2.09888 0.00000 0.00000 -0.00024 -0.00024 -2.09912 D79 -0.00007 0.00000 0.00000 -0.00021 -0.00021 -0.00028 D80 2.02805 0.00000 0.00000 -0.00021 -0.00021 2.02784 D81 2.15621 0.00000 0.00000 -0.00024 -0.00024 2.15597 D82 -2.02816 0.00000 0.00000 -0.00021 -0.00021 -2.02837 D83 -0.00004 0.00000 0.00000 -0.00021 -0.00021 -0.00025 D84 -1.20920 0.00000 0.00000 -0.00012 -0.00012 -1.20932 D85 -0.05763 0.00000 0.00000 0.00022 0.00022 -0.05741 D86 1.98634 0.00000 0.00000 0.00026 0.00026 1.98659 D87 -2.08607 0.00000 0.00000 0.00022 0.00022 -2.08585 D88 0.05743 0.00000 0.00000 -0.00008 -0.00008 0.05735 D89 -1.98655 0.00000 0.00000 -0.00010 -0.00010 -1.98665 D90 2.08588 0.00000 0.00000 -0.00009 -0.00009 2.08579 D91 -0.45634 0.00000 0.00000 -0.00005 -0.00005 -0.45639 D92 1.56448 0.00000 0.00000 -0.00002 -0.00002 1.56446 D93 -2.58753 0.00000 0.00000 -0.00002 -0.00002 -2.58755 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000723 0.001800 YES RMS Displacement 0.000161 0.001200 YES Predicted change in Energy=-1.298187D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0853 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4063 -DE/DX = 0.0 ! ! R3 R(1,7) 1.3907 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0854 -DE/DX = 0.0 ! ! R5 R(3,5) 1.3906 -DE/DX = 0.0 ! ! R6 R(5,6) 1.0896 -DE/DX = 0.0 ! ! R7 R(5,9) 2.145 -DE/DX = 0.0 ! ! R8 R(5,10) 2.3617 -DE/DX = 0.0 ! ! R9 R(5,16) 1.5074 -DE/DX = 0.0 ! ! R10 R(7,8) 1.0896 -DE/DX = 0.0 ! ! R11 R(7,11) 2.1439 -DE/DX = 0.0 ! ! R12 R(7,12) 2.3614 -DE/DX = 0.0 ! ! R13 R(7,13) 1.5075 -DE/DX = 0.0 ! ! R14 R(9,10) 1.0734 -DE/DX = 0.0 ! ! R15 R(9,11) 1.4008 -DE/DX = 0.0 ! ! R16 R(9,20) 1.4123 -DE/DX = 0.0 ! ! R17 R(11,12) 1.0735 -DE/DX = 0.0 ! ! R18 R(11,19) 1.4124 -DE/DX = 0.0 ! ! R19 R(13,14) 1.1101 -DE/DX = 0.0 ! ! R20 R(13,15) 1.1086 -DE/DX = 0.0 ! ! R21 R(13,16) 1.541 -DE/DX = 0.0 ! ! R22 R(15,22) 2.27 -DE/DX = 0.0 ! ! R23 R(16,17) 1.1101 -DE/DX = 0.0 ! ! R24 R(16,18) 1.1086 -DE/DX = 0.0 ! ! R25 R(19,21) 1.4524 -DE/DX = 0.0 ! ! R26 R(20,21) 1.4524 -DE/DX = 0.0 ! ! R27 R(21,22) 1.0976 -DE/DX = 0.0 ! ! R28 R(21,23) 1.0982 -DE/DX = 0.0 ! ! A1 A(2,1,3) 120.1489 -DE/DX = 0.0 ! ! A2 A(2,1,7) 121.1546 -DE/DX = 0.0 ! ! A3 A(3,1,7) 117.9409 -DE/DX = 0.0 ! ! A4 A(1,3,4) 120.1462 -DE/DX = 0.0 ! ! A5 A(1,3,5) 117.9438 -DE/DX = 0.0 ! ! A6 A(4,3,5) 121.1551 -DE/DX = 0.0 ! ! A7 A(3,5,6) 120.6903 -DE/DX = 0.0 ! ! A8 A(3,5,9) 95.618 -DE/DX = 0.0 ! ! A9 A(3,5,10) 88.4237 -DE/DX = 0.0 ! ! A10 A(3,5,16) 120.187 -DE/DX = 0.0 ! ! A11 A(6,5,9) 98.0204 -DE/DX = 0.0 ! ! A12 A(6,5,10) 79.4333 -DE/DX = 0.0 ! ! A13 A(6,5,16) 114.8061 -DE/DX = 0.0 ! ! A14 A(9,5,16) 97.2323 -DE/DX = 0.0 ! ! A15 A(10,5,16) 122.9292 -DE/DX = 0.0 ! ! A16 A(1,7,8) 120.6839 -DE/DX = 0.0 ! ! A17 A(1,7,11) 95.6389 -DE/DX = 0.0 ! ! A18 A(1,7,12) 88.4306 -DE/DX = 0.0 ! ! A19 A(1,7,13) 120.181 -DE/DX = 0.0 ! ! A20 A(8,7,11) 98.0235 -DE/DX = 0.0 ! ! A21 A(8,7,12) 79.4392 -DE/DX = 0.0 ! ! A22 A(8,7,13) 114.7999 -DE/DX = 0.0 ! ! A23 A(11,7,13) 97.2533 -DE/DX = 0.0 ! ! A24 A(12,7,13) 122.9593 -DE/DX = 0.0 ! ! A25 A(5,9,11) 107.7588 -DE/DX = 0.0 ! ! A26 A(5,9,20) 102.6262 -DE/DX = 0.0 ! ! A27 A(10,9,11) 131.8598 -DE/DX = 0.0 ! ! A28 A(10,9,20) 111.2091 -DE/DX = 0.0 ! ! A29 A(11,9,20) 109.208 -DE/DX = 0.0 ! ! A30 A(7,11,9) 107.7755 -DE/DX = 0.0 ! ! A31 A(7,11,19) 102.628 -DE/DX = 0.0 ! ! A32 A(9,11,12) 131.8384 -DE/DX = 0.0 ! ! A33 A(9,11,19) 109.2016 -DE/DX = 0.0 ! ! A34 A(12,11,19) 111.2041 -DE/DX = 0.0 ! ! A35 A(7,13,14) 107.9304 -DE/DX = 0.0 ! ! A36 A(7,13,15) 109.9068 -DE/DX = 0.0 ! ! A37 A(7,13,16) 112.8063 -DE/DX = 0.0 ! ! A38 A(14,13,15) 105.7645 -DE/DX = 0.0 ! ! A39 A(14,13,16) 109.5639 -DE/DX = 0.0 ! ! A40 A(15,13,16) 110.5916 -DE/DX = 0.0 ! ! A41 A(13,15,22) 123.0051 -DE/DX = 0.0 ! ! A42 A(5,16,13) 112.8073 -DE/DX = 0.0 ! ! A43 A(5,16,17) 107.9284 -DE/DX = 0.0 ! ! A44 A(5,16,18) 109.907 -DE/DX = 0.0 ! ! A45 A(13,16,17) 109.5624 -DE/DX = 0.0 ! ! A46 A(13,16,18) 110.592 -DE/DX = 0.0 ! ! A47 A(17,16,18) 105.7664 -DE/DX = 0.0 ! ! A48 A(11,19,21) 107.4018 -DE/DX = 0.0 ! ! A49 A(9,20,21) 107.4022 -DE/DX = 0.0 ! ! A50 A(19,21,20) 106.6719 -DE/DX = 0.0 ! ! A51 A(19,21,22) 108.7395 -DE/DX = 0.0 ! ! A52 A(19,21,23) 108.2062 -DE/DX = 0.0 ! ! A53 A(20,21,22) 108.7381 -DE/DX = 0.0 ! ! A54 A(20,21,23) 108.2062 -DE/DX = 0.0 ! ! A55 A(22,21,23) 115.9022 -DE/DX = 0.0 ! ! A56 A(15,22,21) 103.8506 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -0.0117 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -170.175 -DE/DX = 0.0 ! ! D3 D(7,1,3,4) 170.1473 -DE/DX = 0.0 ! ! D4 D(7,1,3,5) -0.016 -DE/DX = 0.0 ! ! D5 D(2,1,7,8) 0.7788 -DE/DX = 0.0 ! ! D6 D(2,1,7,11) 103.5866 -DE/DX = 0.0 ! ! D7 D(2,1,7,12) 77.5139 -DE/DX = 0.0 ! ! D8 D(2,1,7,13) -154.6315 -DE/DX = 0.0 ! ! D9 D(3,1,7,8) -169.2763 -DE/DX = 0.0 ! ! D10 D(3,1,7,11) -66.4685 -DE/DX = 0.0 ! ! D11 D(3,1,7,12) -92.5412 -DE/DX = 0.0 ! ! D12 D(3,1,7,13) 35.3134 -DE/DX = 0.0 ! ! D13 D(1,3,5,6) 169.2466 -DE/DX = 0.0 ! ! D14 D(1,3,5,9) 66.4544 -DE/DX = 0.0 ! ! D15 D(1,3,5,10) 92.5238 -DE/DX = 0.0 ! ! D16 D(1,3,5,16) -35.2914 -DE/DX = 0.0 ! ! D17 D(4,3,5,6) -0.8124 -DE/DX = 0.0 ! ! D18 D(4,3,5,9) -103.6047 -DE/DX = 0.0 ! ! D19 D(4,3,5,10) -77.5352 -DE/DX = 0.0 ! ! D20 D(4,3,5,16) 154.6496 -DE/DX = 0.0 ! ! D21 D(3,5,9,11) -58.2538 -DE/DX = 0.0 ! ! D22 D(3,5,9,20) -173.4528 -DE/DX = 0.0 ! ! D23 D(6,5,9,11) 179.62 -DE/DX = 0.0 ! ! D24 D(6,5,9,20) 64.4209 -DE/DX = 0.0 ! ! D25 D(16,5,9,11) 63.1984 -DE/DX = 0.0 ! ! D26 D(16,5,9,20) -52.0007 -DE/DX = 0.0 ! ! D27 D(3,5,16,13) 33.6275 -DE/DX = 0.0 ! ! D28 D(3,5,16,17) -87.5588 -DE/DX = 0.0 ! ! D29 D(3,5,16,18) 157.55 -DE/DX = 0.0 ! ! D30 D(6,5,16,13) -169.5406 -DE/DX = 0.0 ! ! D31 D(6,5,16,17) 69.2731 -DE/DX = 0.0 ! ! D32 D(6,5,16,18) -45.6181 -DE/DX = 0.0 ! ! D33 D(9,5,16,13) -67.2076 -DE/DX = 0.0 ! ! D34 D(9,5,16,17) 171.6061 -DE/DX = 0.0 ! ! D35 D(9,5,16,18) 56.7149 -DE/DX = 0.0 ! ! D36 D(10,5,16,13) -76.1781 -DE/DX = 0.0 ! ! D37 D(10,5,16,17) 162.6356 -DE/DX = 0.0 ! ! D38 D(10,5,16,18) 47.7444 -DE/DX = 0.0 ! ! D39 D(1,7,11,9) 58.2731 -DE/DX = 0.0 ! ! D40 D(1,7,11,19) 173.4725 -DE/DX = 0.0 ! ! D41 D(8,7,11,9) -179.6017 -DE/DX = 0.0 ! ! D42 D(8,7,11,19) -64.4024 -DE/DX = 0.0 ! ! D43 D(13,7,11,9) -63.1813 -DE/DX = 0.0 ! ! D44 D(13,7,11,19) 52.0181 -DE/DX = 0.0 ! ! D45 D(1,7,13,14) 87.5575 -DE/DX = 0.0 ! ! D46 D(1,7,13,15) -157.5526 -DE/DX = 0.0 ! ! D47 D(1,7,13,16) -33.6315 -DE/DX = 0.0 ! ! D48 D(8,7,13,14) -69.2255 -DE/DX = 0.0 ! ! D49 D(8,7,13,15) 45.6644 -DE/DX = 0.0 ! ! D50 D(8,7,13,16) 169.5855 -DE/DX = 0.0 ! ! D51 D(11,7,13,14) -171.5712 -DE/DX = 0.0 ! ! D52 D(11,7,13,15) -56.6813 -DE/DX = 0.0 ! ! D53 D(11,7,13,16) 67.2398 -DE/DX = 0.0 ! ! D54 D(12,7,13,14) -162.6065 -DE/DX = 0.0 ! ! D55 D(12,7,13,15) -47.7166 -DE/DX = 0.0 ! ! D56 D(12,7,13,16) 76.2045 -DE/DX = 0.0 ! ! D57 D(5,9,11,7) -0.0116 -DE/DX = 0.0 ! ! D58 D(5,9,11,12) 103.5319 -DE/DX = 0.0 ! ! D59 D(5,9,11,19) -110.7901 -DE/DX = 0.0 ! ! D60 D(10,9,11,7) -103.4959 -DE/DX = 0.0 ! ! D61 D(10,9,11,12) 0.0476 -DE/DX = 0.0 ! ! D62 D(10,9,11,19) 145.7255 -DE/DX = 0.0 ! ! D63 D(20,9,11,7) 110.7597 -DE/DX = 0.0 ! ! D64 D(20,9,11,12) -145.6968 -DE/DX = 0.0 ! ! D65 D(20,9,11,19) -0.0189 -DE/DX = 0.0 ! ! D66 D(5,9,20,21) 112.0758 -DE/DX = 0.0 ! ! D67 D(10,9,20,21) -155.3452 -DE/DX = 0.0 ! ! D68 D(11,9,20,21) -2.0686 -DE/DX = 0.0 ! ! D69 D(7,11,19,21) -112.063 -DE/DX = 0.0 ! ! D70 D(9,11,19,21) 2.0987 -DE/DX = 0.0 ! ! D71 D(12,11,19,21) 155.3174 -DE/DX = 0.0 ! ! D72 D(7,13,15,22) 98.6319 -DE/DX = 0.0 ! ! D73 D(14,13,15,22) -145.1076 -DE/DX = 0.0 ! ! D74 D(16,13,15,22) -26.5686 -DE/DX = 0.0 ! ! D75 D(7,13,16,5) -0.001 -DE/DX = 0.0 ! ! D76 D(7,13,16,17) 120.252 -DE/DX = 0.0 ! ! D77 D(7,13,16,18) -123.5451 -DE/DX = 0.0 ! ! D78 D(14,13,16,5) -120.257 -DE/DX = 0.0 ! ! D79 D(14,13,16,17) -0.004 -DE/DX = 0.0 ! ! D80 D(14,13,16,18) 116.1989 -DE/DX = 0.0 ! ! D81 D(15,13,16,5) 123.5417 -DE/DX = 0.0 ! ! D82 D(15,13,16,17) -116.2052 -DE/DX = 0.0 ! ! D83 D(15,13,16,18) -0.0023 -DE/DX = 0.0 ! ! D84 D(13,15,22,21) -69.2821 -DE/DX = 0.0 ! ! D85 D(11,19,21,20) -3.302 -DE/DX = 0.0 ! ! D86 D(11,19,21,22) 113.8086 -DE/DX = 0.0 ! ! D87 D(11,19,21,23) -119.5231 -DE/DX = 0.0 ! ! D88 D(9,20,21,19) 3.2908 -DE/DX = 0.0 ! ! D89 D(9,20,21,22) -113.8208 -DE/DX = 0.0 ! ! D90 D(9,20,21,23) 119.5119 -DE/DX = 0.0 ! ! D91 D(19,21,22,15) -26.1464 -DE/DX = 0.0 ! ! D92 D(20,21,22,15) 89.6382 -DE/DX = 0.0 ! ! D93 D(23,21,22,15) -148.2546 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.023397 0.716411 -0.686526 2 1 0 2.619915 1.270307 -1.404391 3 6 0 2.028739 -0.689861 -0.699244 4 1 0 2.629273 -1.226096 -1.427119 5 6 0 1.097726 -1.352246 0.093393 6 1 0 0.942629 -2.425725 -0.010209 7 6 0 1.087135 1.357237 0.117703 8 1 0 0.924289 2.431317 0.033759 9 6 0 -0.621555 -0.693836 -1.007408 10 1 0 -0.354607 -1.402321 -1.768312 11 6 0 -0.626359 0.706943 -0.994662 12 1 0 -0.364851 1.430710 -1.743041 13 6 0 0.691312 0.759423 1.443738 14 1 0 1.404521 1.127079 2.210905 15 1 0 -0.303188 1.142696 1.748778 16 6 0 0.697357 -0.781477 1.429889 17 1 0 1.413548 -1.157231 2.190339 18 1 0 -0.294064 -1.177967 1.727959 19 8 0 -1.701482 1.160576 -0.198864 20 8 0 -1.693113 -1.169356 -0.219797 21 6 0 -2.364106 -0.011749 0.345126 22 1 0 -2.226585 -0.021050 1.434004 23 1 0 -3.404285 -0.012317 -0.007065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085341 0.000000 3 C 1.406340 2.165405 0.000000 4 H 2.165387 2.496524 1.085353 0.000000 5 C 2.396766 3.382041 1.390616 2.161830 0.000000 6 H 3.390942 4.291584 2.160470 2.508289 1.089562 7 C 1.390693 2.161883 2.396795 3.382051 2.709612 8 H 2.160497 2.508259 3.390995 4.291597 3.788005 9 C 3.014554 3.810850 2.668152 3.320744 2.145039 10 H 3.363658 4.015367 2.707553 3.008489 2.361720 11 C 2.667630 3.320174 3.014611 3.810879 2.897687 12 H 2.707430 3.008196 3.363867 4.015370 3.640942 13 C 2.512832 3.477405 2.912302 3.992468 2.539242 14 H 2.991113 3.816813 3.487103 4.502518 3.274910 15 H 3.394911 4.301545 3.845641 4.929181 3.305691 16 C 2.912261 3.992392 2.512803 3.477424 1.507413 17 H 3.486947 4.502260 2.991084 3.816901 2.129544 18 H 3.845652 4.929193 3.394846 4.301481 2.153894 19 O 3.782832 4.487740 4.193929 5.095120 3.772963 20 O 4.193614 5.094843 3.783115 4.488192 2.814305 21 C 4.565600 5.435526 4.565920 5.435929 3.720830 22 H 4.806542 5.763042 4.806853 5.763464 3.823658 23 H 5.518374 6.315745 5.518688 6.316141 4.698255 6 7 8 9 10 6 H 0.000000 7 C 3.787882 0.000000 8 H 4.857276 1.089593 0.000000 9 C 2.537818 2.896963 3.638714 0.000000 10 H 2.412697 3.640169 4.424909 1.073400 0.000000 11 C 3.639297 2.143898 2.536853 1.400845 2.263047 12 H 4.425416 2.361362 2.412491 2.262907 2.833162 13 C 3.510312 1.507457 2.199442 3.137466 4.010529 14 H 4.215342 2.129601 2.582948 4.216426 5.032551 15 H 4.168900 2.153934 2.471545 3.327276 4.341621 16 C 2.199452 2.539263 3.510374 2.772657 3.423531 17 H 2.583264 3.274891 4.215197 3.818634 4.342506 18 H 2.471344 3.305737 4.169128 2.797118 3.503985 19 O 4.459649 2.813410 2.926358 2.293214 3.293278 20 O 2.927376 3.771917 4.458691 1.412334 2.060040 21 C 4.109506 3.719799 4.108413 2.308912 3.230850 22 H 4.232273 3.822704 4.231170 2.998208 3.958160 23 H 4.971943 4.697244 4.970872 3.034591 3.786111 11 12 13 14 15 11 C 0.000000 12 H 1.073451 0.000000 13 C 2.772148 3.423691 0.000000 14 H 3.817937 4.342413 1.110128 0.000000 15 H 2.796566 3.504219 1.108593 1.769202 0.000000 16 C 3.137844 4.011177 1.540975 2.180059 2.192082 17 H 4.216704 5.033052 2.180046 2.284421 2.903760 18 H 3.328058 4.342585 2.192083 2.903733 2.320774 19 O 1.412432 2.060106 2.929936 3.931331 2.397677 20 O 2.293224 3.293159 3.488985 4.558208 3.339575 21 C 2.308963 3.230812 3.337249 4.356674 2.747793 22 H 2.998185 3.958191 3.020490 3.886735 2.269988 23 H 3.034724 3.786040 4.412972 5.416847 3.746177 16 17 18 19 20 16 C 0.000000 17 H 1.110137 0.000000 18 H 1.108587 1.769227 0.000000 19 O 3.489819 4.558939 3.340996 0.000000 20 O 2.930232 3.931951 2.398159 2.330041 0.000000 21 C 3.337925 4.357477 2.749066 1.452357 1.452385 22 H 3.021209 3.887611 2.271454 2.082842 2.082848 23 H 4.413605 5.417649 3.747335 2.076536 2.076561 21 22 23 21 C 0.000000 22 H 1.097567 0.000000 23 H 1.098185 1.861110 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.023104 0.704138 -0.702055 2 1 0 2.617563 1.249983 -1.427753 3 6 0 2.023709 -0.702201 -0.702979 4 1 0 2.618513 -1.246541 -1.429543 5 6 0 1.094806 -1.354778 0.100200 6 1 0 0.935590 -2.428561 0.006464 7 6 0 1.093339 1.354834 0.101786 8 1 0 0.933607 2.428713 0.009693 9 6 0 -0.628212 -0.699846 -0.996825 10 1 0 -0.367739 -1.415584 -1.753172 11 6 0 -0.628299 0.700999 -0.995831 12 1 0 -0.368443 1.417578 -1.751666 13 6 0 0.702717 0.769500 1.434912 14 1 0 1.421283 1.141179 2.195110 15 1 0 -0.288840 1.158662 1.742069 16 6 0 0.703573 -0.771474 1.433986 17 1 0 1.422618 -1.143241 2.193701 18 1 0 -0.287531 -1.162111 1.740713 19 8 0 -1.697587 1.164906 -0.198098 20 8 0 -1.697064 -1.165135 -0.199487 21 6 0 -2.361144 -0.000579 0.359288 22 1 0 -2.217764 -0.001207 1.447450 23 1 0 -3.403210 -0.000602 0.012720 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8999854 1.0978449 1.0232382 ********************************************************************** 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 -1.08389 -1.06195 -0.97187 -0.94749 Alpha occ. eigenvalues -- -0.94382 -0.87094 -0.80575 -0.78358 -0.76468 Alpha occ. eigenvalues -- -0.65774 -0.64638 -0.62452 -0.59963 -0.57200 Alpha occ. eigenvalues -- -0.57092 -0.55800 -0.52432 -0.50339 -0.50086 Alpha occ. eigenvalues -- -0.49232 -0.48981 -0.47425 -0.46326 -0.43306 Alpha occ. eigenvalues -- -0.42411 -0.42274 -0.39272 -0.30820 -0.30190 Alpha virt. eigenvalues -- 0.01160 0.01458 0.05898 0.07900 0.08624 Alpha virt. eigenvalues -- 0.10959 0.15053 0.15320 0.15900 0.16613 Alpha virt. eigenvalues -- 0.17783 0.17929 0.18452 0.18523 0.19413 Alpha virt. eigenvalues -- 0.20262 0.20760 0.20874 0.21392 0.21796 Alpha virt. eigenvalues -- 0.22340 0.23072 0.23448 0.23710 0.23925 Alpha virt. eigenvalues -- 0.23990 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.201479 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.857860 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.201264 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.857873 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.080906 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.870171 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 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 C 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 C 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 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 H 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.080685 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.870179 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.993129 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.823239 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 3.993057 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.823268 13 C 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 C 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 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 H 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 H 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 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 C 4.258279 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.862202 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.857459 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.258230 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.862201 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857463 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 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 C 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 C 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 O 6.425896 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.425786 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 3.791314 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.876222 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.871839 Mulliken charges: 1 1 C -0.201479 2 H 0.142140 3 C -0.201264 4 H 0.142127 5 C -0.080906 6 H 0.129829 7 C -0.080685 8 H 0.129821 9 C 0.006871 10 H 0.176761 11 C 0.006943 12 H 0.176732 13 C -0.258279 14 H 0.137798 15 H 0.142541 16 C -0.258230 17 H 0.137799 18 H 0.142537 19 O -0.425896 20 O -0.425786 21 C 0.208686 22 H 0.123778 23 H 0.128161 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.059339 3 C -0.059138 5 C 0.048923 7 C 0.049136 9 C 0.183632 11 C 0.183675 13 C 0.022060 16 C 0.022107 19 O -0.425896 20 O -0.425786 21 C 0.460625 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0674 Y= -0.0006 Z= 0.2351 Tot= 0.2445 N-N= 3.833668680111D+02 E-N=-6.904674680143D+02 KE=-3.754912327103D+01 1|1| IMPERIAL COLLEGE-CHWS-266|FTS|RPM6|ZDO|C9H12O2|ZH3615|16-Nov-2017 |0||# opt=(calcfc,ts) freq pm6 geom=connectivity integral=grid=ultrafi ne||Title Card Required||0,1|C,2.0233974562,0.716411468,-0.6865256157| H,2.6199153038,1.2703073715,-1.4043906045|C,2.0287385919,-0.6898606503 ,-0.6992441765|H,2.6292727783,-1.2260960181,-1.4271194537|C,1.09772556 54,-1.3522459629,0.0933930511|H,0.9426293642,-2.4257254279,-0.01020878 3|C,1.0871352322,1.357236787,0.1177027857|H,0.9242892693,2.4313166796, 0.0337591174|C,-0.6215547565,-0.6938356901,-1.0074079562|H,-0.35460748 77,-1.4023213695,-1.7683116135|C,-0.6263594294,0.7069431347,-0.9946617 107|H,-0.3648506032,1.4307097501,-1.743041002|C,0.6913120992,0.7594229 608,1.4437375503|H,1.4045210678,1.1270794609,2.2109047442|H,-0.3031878 293,1.1426960312,1.748777842|C,0.6973569479,-0.781477471,1.4298888571| H,1.413547841,-1.1572310842,2.190338768|H,-0.2940644013,-1.1779667306, 1.7279593026|O,-1.701481691,1.1605760018,-0.1988638136|O,-1.6931127313 ,-1.1693557975,-0.2197969935|C,-2.3641056273,-0.0117491938,0.345125723 3|H,-2.2265850822,-0.0210501787,1.4340038084|H,-3.4042848779,-0.012317 0708,-0.0070648269||Version=EM64W-G09RevD.01|State=1-A|HF=-0.005433|RM SD=3.566e-009|RMSF=6.458e-006|Dipole=-0.0270125,-0.0011117,0.0923341|P G=C01 [X(C9H12O2)]||@ BOOKS ARE LIGHTHOUSES ERECTED IN THE GREAT SEA OF TIME. -- E.P.WHIPPLE Job cpu time: 0 days 0 hours 2 minutes 25.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 16 19:03:06 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: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 2\exo3.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.0233974562,0.716411468,-0.6865256157 H,0,2.6199153038,1.2703073715,-1.4043906045 C,0,2.0287385919,-0.6898606503,-0.6992441765 H,0,2.6292727783,-1.2260960181,-1.4271194537 C,0,1.0977255654,-1.3522459629,0.0933930511 H,0,0.9426293642,-2.4257254279,-0.010208783 C,0,1.0871352322,1.357236787,0.1177027857 H,0,0.9242892693,2.4313166796,0.0337591174 C,0,-0.6215547565,-0.6938356901,-1.0074079562 H,0,-0.3546074877,-1.4023213695,-1.7683116135 C,0,-0.6263594294,0.7069431347,-0.9946617107 H,0,-0.3648506032,1.4307097501,-1.743041002 C,0,0.6913120992,0.7594229608,1.4437375503 H,0,1.4045210678,1.1270794609,2.2109047442 H,0,-0.3031878293,1.1426960312,1.748777842 C,0,0.6973569479,-0.781477471,1.4298888571 H,0,1.413547841,-1.1572310842,2.190338768 H,0,-0.2940644013,-1.1779667306,1.7279593026 O,0,-1.701481691,1.1605760018,-0.1988638136 O,0,-1.6931127313,-1.1693557975,-0.2197969935 C,0,-2.3641056273,-0.0117491938,0.3451257233 H,0,-2.2265850822,-0.0210501787,1.4340038084 H,0,-3.4042848779,-0.0123170708,-0.0070648269 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0853 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4063 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.3907 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0854 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.3906 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.0896 calculate D2E/DX2 analytically ! ! R7 R(5,9) 2.145 calculate D2E/DX2 analytically ! ! R8 R(5,10) 2.3617 calculate D2E/DX2 analytically ! ! R9 R(5,16) 1.5074 calculate D2E/DX2 analytically ! ! R10 R(7,8) 1.0896 calculate D2E/DX2 analytically ! ! R11 R(7,11) 2.1439 calculate D2E/DX2 analytically ! ! R12 R(7,12) 2.3614 calculate D2E/DX2 analytically ! ! R13 R(7,13) 1.5075 calculate D2E/DX2 analytically ! ! R14 R(9,10) 1.0734 calculate D2E/DX2 analytically ! ! R15 R(9,11) 1.4008 calculate D2E/DX2 analytically ! ! R16 R(9,20) 1.4123 calculate D2E/DX2 analytically ! ! R17 R(11,12) 1.0735 calculate D2E/DX2 analytically ! ! R18 R(11,19) 1.4124 calculate D2E/DX2 analytically ! ! R19 R(13,14) 1.1101 calculate D2E/DX2 analytically ! ! R20 R(13,15) 1.1086 calculate D2E/DX2 analytically ! ! R21 R(13,16) 1.541 calculate D2E/DX2 analytically ! ! R22 R(15,22) 2.27 calculate D2E/DX2 analytically ! ! R23 R(16,17) 1.1101 calculate D2E/DX2 analytically ! ! R24 R(16,18) 1.1086 calculate D2E/DX2 analytically ! ! R25 R(19,21) 1.4524 calculate D2E/DX2 analytically ! ! R26 R(20,21) 1.4524 calculate D2E/DX2 analytically ! ! R27 R(21,22) 1.0976 calculate D2E/DX2 analytically ! ! R28 R(21,23) 1.0982 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 120.1489 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 121.1546 calculate D2E/DX2 analytically ! ! A3 A(3,1,7) 117.9409 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 120.1462 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 117.9438 calculate D2E/DX2 analytically ! ! A6 A(4,3,5) 121.1551 calculate D2E/DX2 analytically ! ! A7 A(3,5,6) 120.6903 calculate D2E/DX2 analytically ! ! A8 A(3,5,9) 95.618 calculate D2E/DX2 analytically ! ! A9 A(3,5,10) 88.4237 calculate D2E/DX2 analytically ! ! A10 A(3,5,16) 120.187 calculate D2E/DX2 analytically ! ! A11 A(6,5,9) 98.0204 calculate D2E/DX2 analytically ! ! A12 A(6,5,10) 79.4333 calculate D2E/DX2 analytically ! ! A13 A(6,5,16) 114.8061 calculate D2E/DX2 analytically ! ! A14 A(9,5,16) 97.2323 calculate D2E/DX2 analytically ! ! A15 A(10,5,16) 122.9292 calculate D2E/DX2 analytically ! ! A16 A(1,7,8) 120.6839 calculate D2E/DX2 analytically ! ! A17 A(1,7,11) 95.6389 calculate D2E/DX2 analytically ! ! A18 A(1,7,12) 88.4306 calculate D2E/DX2 analytically ! ! A19 A(1,7,13) 120.181 calculate D2E/DX2 analytically ! ! A20 A(8,7,11) 98.0235 calculate D2E/DX2 analytically ! ! A21 A(8,7,12) 79.4392 calculate D2E/DX2 analytically ! ! A22 A(8,7,13) 114.7999 calculate D2E/DX2 analytically ! ! A23 A(11,7,13) 97.2533 calculate D2E/DX2 analytically ! ! A24 A(12,7,13) 122.9593 calculate D2E/DX2 analytically ! ! A25 A(5,9,11) 107.7588 calculate D2E/DX2 analytically ! ! A26 A(5,9,20) 102.6262 calculate D2E/DX2 analytically ! ! A27 A(10,9,11) 131.8598 calculate D2E/DX2 analytically ! ! A28 A(10,9,20) 111.2091 calculate D2E/DX2 analytically ! ! A29 A(11,9,20) 109.208 calculate D2E/DX2 analytically ! ! A30 A(7,11,9) 107.7755 calculate D2E/DX2 analytically ! ! A31 A(7,11,19) 102.628 calculate D2E/DX2 analytically ! ! A32 A(9,11,12) 131.8384 calculate D2E/DX2 analytically ! ! A33 A(9,11,19) 109.2016 calculate D2E/DX2 analytically ! ! A34 A(12,11,19) 111.2041 calculate D2E/DX2 analytically ! ! A35 A(7,13,14) 107.9304 calculate D2E/DX2 analytically ! ! A36 A(7,13,15) 109.9068 calculate D2E/DX2 analytically ! ! A37 A(7,13,16) 112.8063 calculate D2E/DX2 analytically ! ! A38 A(14,13,15) 105.7645 calculate D2E/DX2 analytically ! ! A39 A(14,13,16) 109.5639 calculate D2E/DX2 analytically ! ! A40 A(15,13,16) 110.5916 calculate D2E/DX2 analytically ! ! A41 A(13,15,22) 123.0051 calculate D2E/DX2 analytically ! ! A42 A(5,16,13) 112.8073 calculate D2E/DX2 analytically ! ! A43 A(5,16,17) 107.9284 calculate D2E/DX2 analytically ! ! A44 A(5,16,18) 109.907 calculate D2E/DX2 analytically ! ! A45 A(13,16,17) 109.5624 calculate D2E/DX2 analytically ! ! A46 A(13,16,18) 110.592 calculate D2E/DX2 analytically ! ! A47 A(17,16,18) 105.7664 calculate D2E/DX2 analytically ! ! A48 A(11,19,21) 107.4018 calculate D2E/DX2 analytically ! ! A49 A(9,20,21) 107.4022 calculate D2E/DX2 analytically ! ! A50 A(19,21,20) 106.6719 calculate D2E/DX2 analytically ! ! A51 A(19,21,22) 108.7395 calculate D2E/DX2 analytically ! ! A52 A(19,21,23) 108.2062 calculate D2E/DX2 analytically ! ! A53 A(20,21,22) 108.7381 calculate D2E/DX2 analytically ! ! A54 A(20,21,23) 108.2062 calculate D2E/DX2 analytically ! ! A55 A(22,21,23) 115.9022 calculate D2E/DX2 analytically ! ! A56 A(15,22,21) 103.8506 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -0.0117 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) -170.175 calculate D2E/DX2 analytically ! ! D3 D(7,1,3,4) 170.1473 calculate D2E/DX2 analytically ! ! D4 D(7,1,3,5) -0.016 calculate D2E/DX2 analytically ! ! D5 D(2,1,7,8) 0.7788 calculate D2E/DX2 analytically ! ! D6 D(2,1,7,11) 103.5866 calculate D2E/DX2 analytically ! ! D7 D(2,1,7,12) 77.5139 calculate D2E/DX2 analytically ! ! D8 D(2,1,7,13) -154.6315 calculate D2E/DX2 analytically ! ! D9 D(3,1,7,8) -169.2763 calculate D2E/DX2 analytically ! ! D10 D(3,1,7,11) -66.4685 calculate D2E/DX2 analytically ! ! D11 D(3,1,7,12) -92.5412 calculate D2E/DX2 analytically ! ! D12 D(3,1,7,13) 35.3134 calculate D2E/DX2 analytically ! ! D13 D(1,3,5,6) 169.2466 calculate D2E/DX2 analytically ! ! D14 D(1,3,5,9) 66.4544 calculate D2E/DX2 analytically ! ! D15 D(1,3,5,10) 92.5238 calculate D2E/DX2 analytically ! ! D16 D(1,3,5,16) -35.2914 calculate D2E/DX2 analytically ! ! D17 D(4,3,5,6) -0.8124 calculate D2E/DX2 analytically ! ! D18 D(4,3,5,9) -103.6047 calculate D2E/DX2 analytically ! ! D19 D(4,3,5,10) -77.5352 calculate D2E/DX2 analytically ! ! D20 D(4,3,5,16) 154.6496 calculate D2E/DX2 analytically ! ! D21 D(3,5,9,11) -58.2538 calculate D2E/DX2 analytically ! ! D22 D(3,5,9,20) -173.4528 calculate D2E/DX2 analytically ! ! D23 D(6,5,9,11) 179.62 calculate D2E/DX2 analytically ! ! D24 D(6,5,9,20) 64.4209 calculate D2E/DX2 analytically ! ! D25 D(16,5,9,11) 63.1984 calculate D2E/DX2 analytically ! ! D26 D(16,5,9,20) -52.0007 calculate D2E/DX2 analytically ! ! D27 D(3,5,16,13) 33.6275 calculate D2E/DX2 analytically ! ! D28 D(3,5,16,17) -87.5588 calculate D2E/DX2 analytically ! ! D29 D(3,5,16,18) 157.55 calculate D2E/DX2 analytically ! ! D30 D(6,5,16,13) -169.5406 calculate D2E/DX2 analytically ! ! D31 D(6,5,16,17) 69.2731 calculate D2E/DX2 analytically ! ! D32 D(6,5,16,18) -45.6181 calculate D2E/DX2 analytically ! ! D33 D(9,5,16,13) -67.2076 calculate D2E/DX2 analytically ! ! D34 D(9,5,16,17) 171.6061 calculate D2E/DX2 analytically ! ! D35 D(9,5,16,18) 56.7149 calculate D2E/DX2 analytically ! ! D36 D(10,5,16,13) -76.1781 calculate D2E/DX2 analytically ! ! D37 D(10,5,16,17) 162.6356 calculate D2E/DX2 analytically ! ! D38 D(10,5,16,18) 47.7444 calculate D2E/DX2 analytically ! ! D39 D(1,7,11,9) 58.2731 calculate D2E/DX2 analytically ! ! D40 D(1,7,11,19) 173.4725 calculate D2E/DX2 analytically ! ! D41 D(8,7,11,9) -179.6017 calculate D2E/DX2 analytically ! ! D42 D(8,7,11,19) -64.4024 calculate D2E/DX2 analytically ! ! D43 D(13,7,11,9) -63.1813 calculate D2E/DX2 analytically ! ! D44 D(13,7,11,19) 52.0181 calculate D2E/DX2 analytically ! ! D45 D(1,7,13,14) 87.5575 calculate D2E/DX2 analytically ! ! D46 D(1,7,13,15) -157.5526 calculate D2E/DX2 analytically ! ! D47 D(1,7,13,16) -33.6315 calculate D2E/DX2 analytically ! ! D48 D(8,7,13,14) -69.2255 calculate D2E/DX2 analytically ! ! D49 D(8,7,13,15) 45.6644 calculate D2E/DX2 analytically ! ! D50 D(8,7,13,16) 169.5855 calculate D2E/DX2 analytically ! ! D51 D(11,7,13,14) -171.5712 calculate D2E/DX2 analytically ! ! D52 D(11,7,13,15) -56.6813 calculate D2E/DX2 analytically ! ! D53 D(11,7,13,16) 67.2398 calculate D2E/DX2 analytically ! ! D54 D(12,7,13,14) -162.6065 calculate D2E/DX2 analytically ! ! D55 D(12,7,13,15) -47.7166 calculate D2E/DX2 analytically ! ! D56 D(12,7,13,16) 76.2045 calculate D2E/DX2 analytically ! ! D57 D(5,9,11,7) -0.0116 calculate D2E/DX2 analytically ! ! D58 D(5,9,11,12) 103.5319 calculate D2E/DX2 analytically ! ! D59 D(5,9,11,19) -110.7901 calculate D2E/DX2 analytically ! ! D60 D(10,9,11,7) -103.4959 calculate D2E/DX2 analytically ! ! D61 D(10,9,11,12) 0.0476 calculate D2E/DX2 analytically ! ! D62 D(10,9,11,19) 145.7255 calculate D2E/DX2 analytically ! ! D63 D(20,9,11,7) 110.7597 calculate D2E/DX2 analytically ! ! D64 D(20,9,11,12) -145.6968 calculate D2E/DX2 analytically ! ! D65 D(20,9,11,19) -0.0189 calculate D2E/DX2 analytically ! ! D66 D(5,9,20,21) 112.0758 calculate D2E/DX2 analytically ! ! D67 D(10,9,20,21) -155.3452 calculate D2E/DX2 analytically ! ! D68 D(11,9,20,21) -2.0686 calculate D2E/DX2 analytically ! ! D69 D(7,11,19,21) -112.063 calculate D2E/DX2 analytically ! ! D70 D(9,11,19,21) 2.0987 calculate D2E/DX2 analytically ! ! D71 D(12,11,19,21) 155.3174 calculate D2E/DX2 analytically ! ! D72 D(7,13,15,22) 98.6319 calculate D2E/DX2 analytically ! ! D73 D(14,13,15,22) -145.1076 calculate D2E/DX2 analytically ! ! D74 D(16,13,15,22) -26.5686 calculate D2E/DX2 analytically ! ! D75 D(7,13,16,5) -0.001 calculate D2E/DX2 analytically ! ! D76 D(7,13,16,17) 120.252 calculate D2E/DX2 analytically ! ! D77 D(7,13,16,18) -123.5451 calculate D2E/DX2 analytically ! ! D78 D(14,13,16,5) -120.257 calculate D2E/DX2 analytically ! ! D79 D(14,13,16,17) -0.004 calculate D2E/DX2 analytically ! ! D80 D(14,13,16,18) 116.1989 calculate D2E/DX2 analytically ! ! D81 D(15,13,16,5) 123.5417 calculate D2E/DX2 analytically ! ! D82 D(15,13,16,17) -116.2052 calculate D2E/DX2 analytically ! ! D83 D(15,13,16,18) -0.0023 calculate D2E/DX2 analytically ! ! D84 D(13,15,22,21) -69.2821 calculate D2E/DX2 analytically ! ! D85 D(11,19,21,20) -3.302 calculate D2E/DX2 analytically ! ! D86 D(11,19,21,22) 113.8086 calculate D2E/DX2 analytically ! ! D87 D(11,19,21,23) -119.5231 calculate D2E/DX2 analytically ! ! D88 D(9,20,21,19) 3.2908 calculate D2E/DX2 analytically ! ! D89 D(9,20,21,22) -113.8208 calculate D2E/DX2 analytically ! ! D90 D(9,20,21,23) 119.5119 calculate D2E/DX2 analytically ! ! D91 D(19,21,22,15) -26.1464 calculate D2E/DX2 analytically ! ! D92 D(20,21,22,15) 89.6382 calculate D2E/DX2 analytically ! ! D93 D(23,21,22,15) -148.2546 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 2.023397 0.716411 -0.686526 2 1 0 2.619915 1.270307 -1.404391 3 6 0 2.028739 -0.689861 -0.699244 4 1 0 2.629273 -1.226096 -1.427119 5 6 0 1.097726 -1.352246 0.093393 6 1 0 0.942629 -2.425725 -0.010209 7 6 0 1.087135 1.357237 0.117703 8 1 0 0.924289 2.431317 0.033759 9 6 0 -0.621555 -0.693836 -1.007408 10 1 0 -0.354607 -1.402321 -1.768312 11 6 0 -0.626359 0.706943 -0.994662 12 1 0 -0.364851 1.430710 -1.743041 13 6 0 0.691312 0.759423 1.443738 14 1 0 1.404521 1.127079 2.210905 15 1 0 -0.303188 1.142696 1.748778 16 6 0 0.697357 -0.781477 1.429889 17 1 0 1.413548 -1.157231 2.190339 18 1 0 -0.294064 -1.177967 1.727959 19 8 0 -1.701482 1.160576 -0.198864 20 8 0 -1.693113 -1.169356 -0.219797 21 6 0 -2.364106 -0.011749 0.345126 22 1 0 -2.226585 -0.021050 1.434004 23 1 0 -3.404285 -0.012317 -0.007065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085341 0.000000 3 C 1.406340 2.165405 0.000000 4 H 2.165387 2.496524 1.085353 0.000000 5 C 2.396766 3.382041 1.390616 2.161830 0.000000 6 H 3.390942 4.291584 2.160470 2.508289 1.089562 7 C 1.390693 2.161883 2.396795 3.382051 2.709612 8 H 2.160497 2.508259 3.390995 4.291597 3.788005 9 C 3.014554 3.810850 2.668152 3.320744 2.145039 10 H 3.363658 4.015367 2.707553 3.008489 2.361720 11 C 2.667630 3.320174 3.014611 3.810879 2.897687 12 H 2.707430 3.008196 3.363867 4.015370 3.640942 13 C 2.512832 3.477405 2.912302 3.992468 2.539242 14 H 2.991113 3.816813 3.487103 4.502518 3.274910 15 H 3.394911 4.301545 3.845641 4.929181 3.305691 16 C 2.912261 3.992392 2.512803 3.477424 1.507413 17 H 3.486947 4.502260 2.991084 3.816901 2.129544 18 H 3.845652 4.929193 3.394846 4.301481 2.153894 19 O 3.782832 4.487740 4.193929 5.095120 3.772963 20 O 4.193614 5.094843 3.783115 4.488192 2.814305 21 C 4.565600 5.435526 4.565920 5.435929 3.720830 22 H 4.806542 5.763042 4.806853 5.763464 3.823658 23 H 5.518374 6.315745 5.518688 6.316141 4.698255 6 7 8 9 10 6 H 0.000000 7 C 3.787882 0.000000 8 H 4.857276 1.089593 0.000000 9 C 2.537818 2.896963 3.638714 0.000000 10 H 2.412697 3.640169 4.424909 1.073400 0.000000 11 C 3.639297 2.143898 2.536853 1.400845 2.263047 12 H 4.425416 2.361362 2.412491 2.262907 2.833162 13 C 3.510312 1.507457 2.199442 3.137466 4.010529 14 H 4.215342 2.129601 2.582948 4.216426 5.032551 15 H 4.168900 2.153934 2.471545 3.327276 4.341621 16 C 2.199452 2.539263 3.510374 2.772657 3.423531 17 H 2.583264 3.274891 4.215197 3.818634 4.342506 18 H 2.471344 3.305737 4.169128 2.797118 3.503985 19 O 4.459649 2.813410 2.926358 2.293214 3.293278 20 O 2.927376 3.771917 4.458691 1.412334 2.060040 21 C 4.109506 3.719799 4.108413 2.308912 3.230850 22 H 4.232273 3.822704 4.231170 2.998208 3.958160 23 H 4.971943 4.697244 4.970872 3.034591 3.786111 11 12 13 14 15 11 C 0.000000 12 H 1.073451 0.000000 13 C 2.772148 3.423691 0.000000 14 H 3.817937 4.342413 1.110128 0.000000 15 H 2.796566 3.504219 1.108593 1.769202 0.000000 16 C 3.137844 4.011177 1.540975 2.180059 2.192082 17 H 4.216704 5.033052 2.180046 2.284421 2.903760 18 H 3.328058 4.342585 2.192083 2.903733 2.320774 19 O 1.412432 2.060106 2.929936 3.931331 2.397677 20 O 2.293224 3.293159 3.488985 4.558208 3.339575 21 C 2.308963 3.230812 3.337249 4.356674 2.747793 22 H 2.998185 3.958191 3.020490 3.886735 2.269988 23 H 3.034724 3.786040 4.412972 5.416847 3.746177 16 17 18 19 20 16 C 0.000000 17 H 1.110137 0.000000 18 H 1.108587 1.769227 0.000000 19 O 3.489819 4.558939 3.340996 0.000000 20 O 2.930232 3.931951 2.398159 2.330041 0.000000 21 C 3.337925 4.357477 2.749066 1.452357 1.452385 22 H 3.021209 3.887611 2.271454 2.082842 2.082848 23 H 4.413605 5.417649 3.747335 2.076536 2.076561 21 22 23 21 C 0.000000 22 H 1.097567 0.000000 23 H 1.098185 1.861110 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.023104 0.704138 -0.702055 2 1 0 2.617563 1.249983 -1.427753 3 6 0 2.023709 -0.702201 -0.702979 4 1 0 2.618513 -1.246541 -1.429543 5 6 0 1.094806 -1.354778 0.100200 6 1 0 0.935590 -2.428561 0.006464 7 6 0 1.093339 1.354834 0.101786 8 1 0 0.933607 2.428713 0.009693 9 6 0 -0.628212 -0.699846 -0.996825 10 1 0 -0.367739 -1.415584 -1.753172 11 6 0 -0.628299 0.700999 -0.995831 12 1 0 -0.368443 1.417578 -1.751666 13 6 0 0.702717 0.769500 1.434912 14 1 0 1.421283 1.141179 2.195110 15 1 0 -0.288840 1.158662 1.742069 16 6 0 0.703573 -0.771474 1.433986 17 1 0 1.422618 -1.143241 2.193701 18 1 0 -0.287531 -1.162111 1.740713 19 8 0 -1.697587 1.164906 -0.198098 20 8 0 -1.697064 -1.165135 -0.199487 21 6 0 -2.361144 -0.000579 0.359288 22 1 0 -2.217764 -0.001207 1.447450 23 1 0 -3.403210 -0.000602 0.012720 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8999854 1.0978449 1.0232382 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 383.3668680111 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: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 2\exo3.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) = -0.543298623961E-02 A.U. after 2 cycles NFock= 1 Conv=0.39D-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=2.54D-01 Max=4.37D+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=1.14D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=2.37D-04 Max=3.21D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=4.54D-05 Max=4.64D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=7.19D-06 Max=5.72D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=1.07D-06 Max=8.47D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 48 RMS=1.44D-07 Max=1.44D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 7 RMS=3.47D-08 Max=5.78D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 1 RMS=1.03D-08 Max=1.94D-07 NDo= 72 LinEq1: Iter= 11 NonCon= 0 RMS=2.24D-09 Max=2.43D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 83.32 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 -1.08389 -1.06195 -0.97187 -0.94749 Alpha occ. eigenvalues -- -0.94382 -0.87094 -0.80575 -0.78358 -0.76468 Alpha occ. eigenvalues -- -0.65774 -0.64638 -0.62452 -0.59963 -0.57200 Alpha occ. eigenvalues -- -0.57092 -0.55800 -0.52432 -0.50339 -0.50086 Alpha occ. eigenvalues -- -0.49232 -0.48981 -0.47425 -0.46326 -0.43306 Alpha occ. eigenvalues -- -0.42411 -0.42274 -0.39272 -0.30820 -0.30190 Alpha virt. eigenvalues -- 0.01160 0.01458 0.05898 0.07900 0.08624 Alpha virt. eigenvalues -- 0.10959 0.15053 0.15320 0.15900 0.16613 Alpha virt. eigenvalues -- 0.17783 0.17929 0.18452 0.18523 0.19413 Alpha virt. eigenvalues -- 0.20262 0.20760 0.20874 0.21392 0.21796 Alpha virt. eigenvalues -- 0.22340 0.23072 0.23448 0.23710 0.23925 Alpha virt. eigenvalues -- 0.23990 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.201479 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.857860 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.201264 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.857873 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.080906 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.870171 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 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 C 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 C 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 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 H 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.080685 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.870179 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.993129 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.823239 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 3.993057 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.823268 13 C 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 C 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 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 H 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 H 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 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 C 4.258279 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.862202 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.857459 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.258230 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.862201 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857463 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 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 C 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 C 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 O 6.425896 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.425786 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 3.791314 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.876222 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.871839 Mulliken charges: 1 1 C -0.201479 2 H 0.142140 3 C -0.201264 4 H 0.142127 5 C -0.080906 6 H 0.129829 7 C -0.080685 8 H 0.129821 9 C 0.006871 10 H 0.176761 11 C 0.006943 12 H 0.176732 13 C -0.258279 14 H 0.137798 15 H 0.142541 16 C -0.258230 17 H 0.137799 18 H 0.142537 19 O -0.425896 20 O -0.425786 21 C 0.208686 22 H 0.123778 23 H 0.128161 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.059339 3 C -0.059138 5 C 0.048923 7 C 0.049136 9 C 0.183632 11 C 0.183675 13 C 0.022060 16 C 0.022107 19 O -0.425896 20 O -0.425786 21 C 0.460625 APT charges: 1 1 C -0.240075 2 H 0.168990 3 C -0.239498 4 H 0.168937 5 C -0.040662 6 H 0.120318 7 C -0.040351 8 H 0.120396 9 C 0.174130 10 H 0.142916 11 C 0.173495 12 H 0.143014 13 C -0.258922 14 H 0.131498 15 H 0.127612 16 C -0.258913 17 H 0.131506 18 H 0.127598 19 O -0.611701 20 O -0.612131 21 C 0.403174 22 H 0.065634 23 H 0.102939 Sum of APT charges = -0.00010 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.071084 3 C -0.070561 5 C 0.079656 7 C 0.080045 9 C 0.317046 11 C 0.316508 13 C 0.000188 16 C 0.000191 19 O -0.611701 20 O -0.612131 21 C 0.571746 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0674 Y= -0.0006 Z= 0.2351 Tot= 0.2445 N-N= 3.833668680111D+02 E-N=-6.904674680214D+02 KE=-3.754912327003D+01 Exact polarizability: 101.001 0.015 86.914 -7.301 0.008 62.031 Approx polarizability: 81.514 0.018 83.840 -10.164 0.015 46.269 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 --- -959.4060 -2.7273 -2.1368 -0.6819 -0.0065 1.0002 Low frequencies --- 2.9309 90.7423 111.8413 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 15.9836431 7.8710732 13.0134192 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 -- -959.4060 90.7422 111.8413 Red. masses -- 6.6456 4.4316 5.2261 Frc consts -- 3.6040 0.0215 0.0385 IR Inten -- 15.8018 0.2224 0.7041 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.11 0.05 -0.08 0.07 0.02 -0.09 -0.06 -0.09 2 1 -0.15 -0.05 -0.16 -0.13 0.17 0.05 -0.15 -0.07 -0.14 3 6 -0.04 -0.11 0.05 0.08 0.07 -0.02 0.09 -0.06 0.09 4 1 -0.15 0.05 -0.16 0.13 0.17 -0.05 0.15 -0.07 0.14 5 6 0.31 -0.07 0.12 0.20 -0.07 -0.01 0.23 -0.09 0.19 6 1 0.01 -0.02 0.02 0.29 -0.07 -0.07 0.23 -0.09 0.21 7 6 0.31 0.07 0.12 -0.20 -0.07 0.01 -0.23 -0.09 -0.19 8 1 0.01 0.02 0.02 -0.29 -0.07 0.07 -0.23 -0.09 -0.21 9 6 -0.26 0.14 -0.19 -0.05 -0.04 0.06 -0.05 0.11 -0.10 10 1 0.30 -0.13 0.28 -0.03 -0.16 0.18 0.21 0.12 0.01 11 6 -0.26 -0.14 -0.19 0.05 -0.04 -0.06 0.05 0.11 0.10 12 1 0.30 0.13 0.28 0.03 -0.16 -0.18 -0.21 0.12 -0.01 13 6 -0.01 0.00 -0.02 -0.08 -0.15 0.02 0.00 0.01 -0.06 14 1 -0.04 -0.02 0.04 -0.07 -0.10 -0.01 0.15 0.07 -0.23 15 1 -0.01 0.01 -0.07 -0.10 -0.26 0.08 0.06 0.03 0.09 16 6 -0.01 0.00 -0.02 0.08 -0.15 -0.02 0.00 0.01 0.06 17 1 -0.04 0.02 0.04 0.07 -0.10 0.01 -0.15 0.07 0.23 18 1 -0.01 -0.01 -0.07 0.10 -0.26 -0.08 -0.06 0.03 -0.09 19 8 0.00 0.01 0.01 0.01 0.09 -0.17 0.03 0.03 0.18 20 8 0.00 -0.01 0.01 -0.01 0.09 0.17 -0.03 0.03 -0.18 21 6 -0.02 0.00 0.01 0.00 0.18 0.00 0.00 -0.02 0.00 22 1 -0.01 0.00 0.01 0.00 0.32 0.00 0.00 -0.21 0.00 23 1 -0.02 0.00 0.01 0.00 0.13 0.00 0.00 0.05 0.00 4 5 6 A A A Frequencies -- 166.5181 207.8347 214.4935 Red. masses -- 2.4615 4.3815 1.9813 Frc consts -- 0.0402 0.1115 0.0537 IR Inten -- 8.9404 9.8815 0.0553 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.04 -0.07 0.00 -0.03 -0.03 0.06 -0.02 2 1 -0.02 0.00 -0.06 -0.17 0.00 -0.11 -0.08 0.07 -0.06 3 6 0.01 0.00 -0.04 -0.08 0.00 -0.03 0.03 0.06 0.02 4 1 -0.02 0.00 -0.06 -0.17 0.00 -0.11 0.08 0.07 0.06 5 6 0.04 0.00 0.00 0.01 0.00 0.08 0.01 0.03 -0.01 6 1 0.05 0.00 0.01 -0.01 0.00 0.10 0.10 0.02 -0.01 7 6 0.04 0.00 0.00 0.01 0.00 0.08 -0.01 0.03 0.01 8 1 0.05 0.00 0.01 -0.01 -0.01 0.10 -0.10 0.02 0.01 9 6 0.00 0.00 0.07 0.02 0.00 0.04 -0.02 -0.08 0.01 10 1 0.01 0.00 0.07 0.09 0.01 0.05 -0.04 -0.11 0.03 11 6 0.00 0.00 0.07 0.02 0.00 0.04 0.02 -0.08 -0.01 12 1 0.01 0.00 0.07 0.09 -0.01 0.05 0.04 -0.11 -0.03 13 6 0.08 0.00 0.01 0.20 0.00 0.13 0.15 0.01 0.05 14 1 0.08 0.01 0.00 0.31 0.01 0.03 0.41 -0.19 -0.09 15 1 0.07 -0.02 0.01 0.24 -0.02 0.26 0.30 0.17 0.30 16 6 0.08 0.00 0.01 0.21 0.00 0.13 -0.15 0.01 -0.05 17 1 0.08 -0.01 0.00 0.33 0.00 0.02 -0.41 -0.19 0.09 18 1 0.07 0.02 0.02 0.25 0.01 0.28 -0.29 0.17 -0.29 19 8 -0.01 0.00 0.07 -0.15 -0.01 -0.19 0.06 -0.02 0.00 20 8 -0.01 0.00 0.07 -0.15 0.01 -0.19 -0.06 -0.02 0.00 21 6 -0.22 0.00 -0.20 -0.01 0.00 -0.01 0.00 0.01 0.00 22 1 -0.65 0.00 -0.15 0.27 0.00 -0.05 0.00 0.01 0.00 23 1 -0.09 0.00 -0.61 -0.09 0.00 0.25 0.00 0.06 0.00 7 8 9 A A A Frequencies -- 226.8083 258.4403 357.8135 Red. masses -- 4.7604 4.7869 2.7922 Frc consts -- 0.1443 0.1884 0.2106 IR Inten -- 0.4109 0.8444 1.8041 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.07 0.03 0.24 0.00 0.07 0.06 0.00 0.13 2 1 0.04 0.09 0.07 0.40 0.01 0.21 0.18 0.00 0.23 3 6 -0.01 0.07 -0.03 0.24 0.00 0.07 0.06 0.00 0.13 4 1 -0.04 0.09 -0.07 0.40 -0.01 0.21 0.18 0.00 0.23 5 6 0.01 0.04 -0.02 0.09 0.01 -0.09 -0.11 0.02 -0.05 6 1 0.04 0.04 0.00 0.11 0.01 -0.12 -0.26 0.05 -0.14 7 6 -0.01 0.04 0.02 0.09 -0.01 -0.09 -0.11 -0.02 -0.05 8 1 -0.04 0.04 0.00 0.11 -0.01 -0.12 -0.26 -0.05 -0.14 9 6 -0.07 -0.16 0.01 -0.05 0.00 0.12 -0.11 0.01 -0.13 10 1 -0.11 -0.22 0.06 -0.02 0.00 0.13 -0.13 0.00 -0.13 11 6 0.07 -0.16 -0.01 -0.05 0.00 0.12 -0.11 -0.01 -0.13 12 1 0.11 -0.22 -0.06 -0.02 0.00 0.13 -0.13 0.00 -0.13 13 6 -0.12 0.04 -0.02 -0.01 0.00 -0.11 0.11 0.00 0.02 14 1 -0.31 0.18 0.09 -0.06 0.00 -0.06 0.30 -0.01 -0.15 15 1 -0.22 -0.09 -0.19 -0.02 0.01 -0.17 0.19 0.00 0.24 16 6 0.11 0.04 0.02 -0.01 0.00 -0.11 0.11 0.00 0.02 17 1 0.30 0.18 -0.09 -0.05 0.00 -0.06 0.30 0.01 -0.15 18 1 0.22 -0.09 0.18 -0.02 -0.01 -0.17 0.19 0.00 0.24 19 8 0.26 -0.02 0.13 -0.19 -0.01 -0.04 0.02 0.01 0.03 20 8 -0.25 -0.02 -0.13 -0.19 0.01 -0.04 0.02 -0.01 0.03 21 6 0.00 0.06 0.00 -0.10 0.00 0.09 -0.01 0.00 -0.02 22 1 0.00 -0.08 0.00 0.09 0.00 0.07 -0.08 0.00 -0.01 23 1 0.00 0.31 0.00 -0.16 0.00 0.28 0.01 0.00 -0.09 10 11 12 A A A Frequencies -- 452.5170 517.8491 558.1575 Red. masses -- 2.6290 4.4163 4.9159 Frc consts -- 0.3172 0.6978 0.9023 IR Inten -- 1.7739 0.6702 0.0530 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.00 0.15 -0.16 -0.13 0.04 -0.03 -0.11 0.16 2 1 0.42 0.06 0.43 -0.37 -0.06 -0.10 0.07 0.00 0.30 3 6 -0.14 0.00 -0.15 0.16 -0.13 -0.04 0.03 -0.11 -0.15 4 1 -0.42 0.06 -0.43 0.37 -0.06 0.10 -0.07 0.00 -0.30 5 6 0.08 -0.02 0.04 0.04 -0.03 -0.13 0.08 -0.05 -0.05 6 1 0.03 -0.01 0.07 -0.09 -0.01 -0.01 0.11 -0.07 0.11 7 6 -0.08 -0.02 -0.04 -0.04 -0.03 0.13 -0.08 -0.04 0.05 8 1 -0.03 -0.01 -0.07 0.09 -0.01 0.01 -0.11 -0.07 -0.11 9 6 -0.10 -0.01 -0.08 -0.12 -0.01 -0.13 0.23 0.00 0.22 10 1 -0.04 -0.02 -0.03 -0.16 0.03 -0.16 0.25 -0.05 0.24 11 6 0.10 -0.01 0.08 0.12 -0.01 0.13 -0.23 0.00 -0.22 12 1 0.04 -0.03 0.03 0.16 0.03 0.16 -0.25 -0.05 -0.24 13 6 0.00 0.05 0.01 -0.05 0.17 0.17 -0.02 0.09 0.09 14 1 0.12 0.05 -0.10 -0.11 0.14 0.23 0.10 0.05 0.01 15 1 0.06 0.08 0.13 -0.06 0.12 0.17 0.04 0.10 0.24 16 6 0.00 0.05 -0.01 0.04 0.17 -0.17 0.02 0.09 -0.09 17 1 -0.12 0.05 0.10 0.10 0.14 -0.23 -0.10 0.05 -0.01 18 1 -0.06 0.08 -0.13 0.06 0.12 -0.17 -0.04 0.10 -0.24 19 8 -0.02 -0.02 -0.03 -0.01 -0.01 -0.04 0.02 0.04 0.08 20 8 0.02 -0.02 0.03 0.01 -0.01 0.04 -0.02 0.04 -0.08 21 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 23 1 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 -0.02 0.00 13 14 15 A A A Frequencies -- 571.8417 696.3215 770.5273 Red. masses -- 5.9358 6.8904 5.6641 Frc consts -- 1.1436 1.9684 1.9813 IR Inten -- 1.9419 0.6820 4.7925 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 -0.03 -0.16 0.01 0.00 -0.01 -0.06 -0.04 0.03 2 1 0.00 0.19 -0.10 0.01 0.01 0.00 0.00 -0.03 0.08 3 6 0.15 0.02 -0.16 0.01 0.00 -0.01 0.06 -0.04 -0.03 4 1 0.00 -0.19 -0.11 0.01 -0.01 0.00 0.00 -0.03 -0.08 5 6 0.03 0.35 0.03 0.00 0.02 -0.01 0.04 0.07 0.02 6 1 -0.02 0.33 0.04 -0.05 0.03 -0.04 -0.31 0.13 -0.18 7 6 0.03 -0.35 0.03 0.00 -0.02 -0.01 -0.04 0.07 -0.02 8 1 -0.02 -0.33 0.04 -0.05 -0.03 -0.04 0.31 0.13 0.18 9 6 -0.07 0.00 -0.09 -0.14 -0.02 0.14 -0.12 0.25 0.17 10 1 -0.11 -0.03 -0.08 0.17 0.31 -0.08 -0.15 0.27 0.14 11 6 -0.07 0.00 -0.09 -0.14 0.02 0.14 0.12 0.25 -0.17 12 1 -0.11 0.03 -0.08 0.17 -0.31 -0.08 0.14 0.26 -0.15 13 6 -0.05 -0.04 0.19 -0.02 0.00 -0.01 -0.01 -0.02 -0.03 14 1 -0.16 0.12 0.20 0.03 -0.03 -0.03 0.08 -0.04 -0.11 15 1 -0.09 0.05 -0.02 0.02 0.05 0.04 0.02 -0.04 0.07 16 6 -0.05 0.04 0.19 -0.02 0.00 -0.01 0.02 -0.02 0.03 17 1 -0.17 -0.12 0.21 0.03 0.03 -0.03 -0.10 -0.05 0.12 18 1 -0.09 -0.05 -0.02 0.02 -0.05 0.04 -0.03 -0.03 -0.08 19 8 -0.01 0.00 0.01 -0.01 0.37 0.00 0.16 -0.15 -0.10 20 8 -0.01 0.01 0.01 -0.01 -0.37 0.00 -0.16 -0.15 0.10 21 6 -0.01 0.00 0.01 0.22 0.00 -0.18 0.00 -0.17 0.00 22 1 -0.02 0.00 0.01 0.36 0.00 -0.21 0.00 0.09 0.00 23 1 -0.02 0.00 0.01 0.24 0.00 -0.19 0.00 0.13 0.00 16 17 18 A A A Frequencies -- 772.0619 792.4612 829.4529 Red. masses -- 1.2639 1.1544 2.3450 Frc consts -- 0.4439 0.4271 0.9506 IR Inten -- 8.7486 63.8754 11.0543 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.01 -0.03 -0.01 -0.05 -0.10 -0.07 0.06 2 1 0.07 -0.01 0.07 0.33 0.05 0.30 0.02 -0.03 0.16 3 6 -0.01 0.01 0.01 -0.03 0.01 -0.05 0.10 -0.07 -0.06 4 1 0.07 0.01 0.07 0.33 -0.05 0.30 -0.02 -0.03 -0.16 5 6 0.00 -0.04 0.01 0.02 -0.02 0.02 0.03 0.12 0.02 6 1 0.06 -0.05 0.04 0.39 -0.09 0.24 -0.30 0.17 -0.13 7 6 0.00 0.04 0.01 0.02 0.02 0.02 -0.03 0.12 -0.02 8 1 0.06 0.05 0.04 0.39 0.09 0.24 0.30 0.17 0.13 9 6 -0.02 -0.02 -0.03 -0.02 -0.02 -0.03 0.07 -0.07 -0.05 10 1 -0.22 0.08 -0.20 -0.11 0.01 -0.08 -0.25 0.10 -0.32 11 6 -0.02 0.02 -0.03 -0.02 0.02 -0.03 -0.07 -0.07 0.05 12 1 -0.22 -0.09 -0.20 -0.11 -0.01 -0.08 0.25 0.10 0.32 13 6 0.09 0.00 0.02 -0.02 -0.01 0.01 -0.03 -0.04 -0.10 14 1 -0.30 0.25 0.23 0.11 -0.09 -0.06 0.16 -0.05 -0.24 15 1 -0.15 -0.24 -0.31 0.06 0.09 0.12 0.04 -0.05 0.09 16 6 0.09 0.00 0.02 -0.02 0.01 0.01 0.03 -0.04 0.10 17 1 -0.30 -0.25 0.22 0.11 0.09 -0.06 -0.16 -0.05 0.24 18 1 -0.15 0.24 -0.31 0.06 -0.09 0.12 -0.04 -0.05 -0.09 19 8 -0.01 0.02 0.01 0.00 0.00 0.00 -0.01 0.02 0.01 20 8 -0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.02 -0.01 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 22 1 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 23 1 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 0.05 0.00 19 20 21 A A A Frequencies -- 858.9001 860.6534 933.3252 Red. masses -- 1.3213 1.1752 1.7242 Frc consts -- 0.5743 0.5129 0.8849 IR Inten -- 20.4709 19.4970 3.0824 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 0.01 -0.05 0.01 -0.04 0.01 -0.04 0.12 2 1 0.04 -0.03 0.07 0.27 0.06 0.27 -0.31 -0.08 -0.19 3 6 0.03 -0.03 -0.02 -0.05 -0.01 -0.03 -0.01 -0.04 -0.12 4 1 0.01 -0.04 -0.02 0.28 -0.05 0.28 0.30 -0.08 0.18 5 6 -0.01 0.07 -0.01 -0.03 0.02 -0.01 -0.01 0.08 -0.01 6 1 -0.21 0.10 -0.09 -0.15 0.04 -0.02 0.43 -0.02 0.30 7 6 0.01 0.07 0.00 -0.03 -0.03 -0.02 0.01 0.08 0.00 8 1 0.18 0.09 0.08 -0.17 -0.05 -0.03 -0.43 -0.02 -0.30 9 6 -0.06 0.00 -0.02 0.00 0.02 0.02 -0.02 0.02 -0.01 10 1 0.45 -0.29 0.43 0.33 -0.14 0.29 -0.05 -0.01 0.01 11 6 0.06 -0.01 0.02 -0.01 -0.02 0.01 0.02 0.02 0.01 12 1 -0.39 -0.26 -0.38 0.39 0.18 0.35 0.05 -0.01 -0.01 13 6 0.01 -0.02 -0.01 0.03 -0.01 0.00 0.06 -0.03 -0.05 14 1 0.00 -0.05 0.01 -0.08 0.14 0.02 -0.07 -0.04 0.07 15 1 -0.01 -0.05 -0.01 -0.05 -0.12 -0.08 -0.01 -0.06 -0.20 16 6 0.00 -0.02 0.01 0.03 0.02 0.00 -0.06 -0.03 0.04 17 1 -0.01 -0.07 -0.01 -0.08 -0.13 0.02 0.07 -0.04 -0.07 18 1 0.00 -0.03 0.00 -0.05 0.12 -0.09 0.01 -0.06 0.20 19 8 -0.03 0.01 0.02 0.01 0.00 0.00 0.00 0.01 0.00 20 8 0.03 0.01 -0.02 0.01 0.00 0.00 0.00 0.01 0.00 21 6 0.00 0.02 0.00 0.01 0.00 0.00 0.00 -0.03 0.00 22 1 0.00 -0.04 0.00 0.02 0.00 0.00 0.00 -0.02 0.00 23 1 0.00 -0.08 0.00 0.01 0.01 0.00 0.00 -0.03 0.00 22 23 24 A A A Frequencies -- 945.8596 957.8830 978.2004 Red. masses -- 1.4045 1.4636 2.1219 Frc consts -- 0.7403 0.7912 1.1963 IR Inten -- 0.1637 1.4293 45.9886 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.06 0.10 0.03 0.07 0.01 0.00 0.01 2 1 -0.24 -0.01 -0.16 -0.40 -0.01 -0.38 -0.03 -0.02 -0.04 3 6 0.02 0.01 0.06 -0.10 0.03 -0.07 -0.01 0.00 -0.01 4 1 -0.25 0.01 -0.16 0.40 -0.01 0.38 0.03 -0.02 0.04 5 6 -0.06 0.05 -0.01 0.01 -0.04 0.00 0.00 0.01 0.00 6 1 0.41 -0.05 0.32 -0.26 0.02 -0.14 0.05 0.00 0.05 7 6 -0.06 -0.05 -0.01 -0.01 -0.04 0.00 0.00 0.01 0.00 8 1 0.41 0.05 0.32 0.26 0.02 0.14 -0.05 0.00 -0.05 9 6 -0.01 -0.01 -0.02 0.00 -0.01 0.01 0.03 0.01 -0.03 10 1 0.13 -0.18 0.19 0.02 -0.03 0.03 0.43 0.29 -0.14 11 6 -0.01 0.01 -0.02 0.00 -0.01 -0.01 -0.03 0.01 0.03 12 1 0.13 0.18 0.19 -0.02 -0.03 -0.03 -0.43 0.29 0.14 13 6 0.03 -0.05 -0.05 -0.06 0.01 -0.02 0.00 0.00 0.01 14 1 -0.01 0.08 -0.08 0.13 0.03 -0.18 -0.03 -0.02 0.03 15 1 -0.02 -0.15 -0.05 0.03 0.04 0.18 0.00 -0.02 0.00 16 6 0.03 0.05 -0.05 0.06 0.01 0.02 0.00 -0.01 -0.01 17 1 -0.01 -0.08 -0.07 -0.13 0.03 0.18 0.03 -0.02 -0.03 18 1 -0.02 0.15 -0.05 -0.03 0.04 -0.18 0.00 -0.02 0.00 19 8 -0.01 0.01 0.01 -0.01 0.00 0.01 -0.01 -0.13 -0.01 20 8 -0.01 -0.01 0.01 0.01 0.00 -0.01 0.01 -0.13 0.01 21 6 0.02 0.00 -0.01 0.00 0.01 0.00 0.00 0.23 0.00 22 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.06 0.00 23 1 0.02 0.00 -0.01 0.00 -0.01 0.00 0.00 0.56 0.00 25 26 27 A A A Frequencies -- 986.9229 1001.0004 1008.2490 Red. masses -- 1.4889 2.3658 1.6366 Frc consts -- 0.8545 1.3967 0.9802 IR Inten -- 1.2131 10.6444 2.0285 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.04 -0.02 -0.01 -0.02 0.02 0.05 2 1 0.00 0.00 0.00 -0.01 -0.13 -0.15 -0.15 0.20 0.07 3 6 0.00 0.00 0.00 0.04 0.02 -0.01 0.02 0.02 -0.05 4 1 0.00 0.00 0.00 -0.01 0.13 -0.14 0.15 0.20 -0.07 5 6 0.00 0.00 0.00 -0.02 -0.07 -0.09 0.06 -0.07 0.01 6 1 0.00 0.00 0.01 0.33 -0.11 -0.25 -0.28 0.02 -0.25 7 6 0.00 0.00 0.00 -0.02 0.07 -0.09 -0.06 -0.07 -0.01 8 1 0.00 0.00 0.01 0.33 0.11 -0.25 0.28 0.02 0.25 9 6 0.01 0.00 0.00 -0.01 -0.01 -0.03 0.01 -0.01 0.00 10 1 -0.01 -0.01 0.00 0.09 -0.26 0.24 0.01 0.01 -0.02 11 6 0.01 0.00 0.00 -0.01 0.01 -0.03 -0.01 -0.01 0.00 12 1 -0.01 0.01 0.00 0.09 0.26 0.24 -0.01 0.02 0.02 13 6 0.00 0.00 0.00 -0.03 0.16 0.13 0.13 0.01 -0.04 14 1 0.01 -0.01 -0.01 -0.04 0.24 0.05 -0.15 0.12 0.14 15 1 0.00 -0.01 0.00 -0.03 0.13 0.09 0.00 0.13 -0.43 16 6 0.00 0.00 0.00 -0.03 -0.16 0.13 -0.13 0.01 0.04 17 1 0.01 0.01 -0.01 -0.04 -0.24 0.05 0.15 0.12 -0.14 18 1 0.00 0.01 0.00 -0.03 -0.13 0.08 -0.01 0.13 0.43 19 8 0.03 0.00 0.04 -0.01 0.01 0.02 0.00 0.00 0.00 20 8 0.03 0.00 0.04 -0.01 -0.01 0.02 0.00 0.00 0.00 21 6 -0.13 0.00 -0.14 0.03 0.00 -0.03 0.00 0.01 0.00 22 1 0.66 0.00 -0.18 0.06 0.00 -0.03 0.00 0.01 0.00 23 1 -0.32 0.00 0.62 0.02 0.00 0.00 0.00 0.01 0.00 28 29 30 A A A Frequencies -- 1029.7699 1045.1222 1052.9835 Red. masses -- 1.0702 1.8259 2.1232 Frc consts -- 0.6686 1.1751 1.3870 IR Inten -- 0.3739 41.1995 14.0651 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 0.06 0.00 0.00 2 1 0.00 -0.02 -0.01 -0.02 -0.02 -0.03 0.08 -0.30 -0.21 3 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 4 1 0.00 -0.02 0.01 -0.02 0.02 -0.03 -0.08 -0.30 0.21 5 6 0.00 0.01 0.01 -0.02 0.00 -0.03 0.08 0.08 0.11 6 1 -0.01 0.01 0.01 0.16 -0.03 0.01 -0.23 0.12 -0.05 7 6 0.00 0.01 -0.01 -0.02 0.00 -0.03 -0.08 0.08 -0.11 8 1 0.01 0.01 -0.01 0.16 0.03 0.01 0.23 0.12 0.05 9 6 0.01 0.00 -0.02 0.00 0.03 -0.01 0.05 -0.01 -0.01 10 1 0.07 0.06 -0.05 0.41 0.40 -0.21 -0.05 0.01 -0.06 11 6 -0.01 0.00 0.02 0.00 -0.03 -0.01 -0.05 -0.02 0.01 12 1 -0.07 0.06 0.05 0.41 -0.40 -0.22 0.05 0.01 0.06 13 6 0.00 0.00 0.01 0.00 0.02 0.02 0.04 -0.01 0.13 14 1 -0.01 0.00 0.02 0.01 0.14 -0.06 -0.18 -0.13 0.32 15 1 -0.01 -0.02 0.00 -0.02 -0.03 0.03 -0.08 -0.26 0.04 16 6 0.00 0.00 -0.01 0.00 -0.02 0.02 -0.04 -0.01 -0.13 17 1 0.01 0.00 -0.02 0.01 -0.14 -0.06 0.18 -0.13 -0.32 18 1 0.01 -0.02 0.00 -0.02 0.03 0.03 0.08 -0.25 -0.04 19 8 0.02 -0.02 0.02 0.06 0.05 -0.04 0.02 0.02 -0.02 20 8 -0.02 -0.02 -0.02 0.06 -0.05 -0.04 -0.02 0.02 0.02 21 6 0.00 0.03 0.00 -0.17 0.00 0.14 0.00 -0.04 0.00 22 1 0.00 0.77 0.00 -0.16 0.00 0.11 0.00 -0.05 0.00 23 1 0.00 -0.61 0.00 -0.14 0.00 0.13 0.00 0.09 0.00 31 32 33 A A A Frequencies -- 1068.6695 1086.3585 1108.8232 Red. masses -- 4.2523 3.3629 1.4944 Frc consts -- 2.8613 2.3383 1.0825 IR Inten -- 1.8303 30.9726 2.3784 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.01 -0.01 -0.01 -0.06 -0.06 0.04 2 1 0.03 -0.08 -0.03 0.01 0.01 0.00 -0.04 -0.01 0.09 3 6 0.00 -0.01 0.00 0.01 0.01 -0.01 -0.06 0.06 0.04 4 1 -0.03 -0.08 0.03 0.01 -0.01 0.00 -0.04 0.01 0.09 5 6 0.02 0.03 0.02 0.00 -0.03 0.03 -0.01 0.07 0.02 6 1 -0.04 0.04 -0.04 -0.16 0.00 0.02 0.22 0.05 -0.27 7 6 -0.02 0.03 -0.02 0.00 0.03 0.03 -0.01 -0.07 0.02 8 1 0.04 0.04 0.04 -0.17 0.00 0.02 0.22 -0.05 -0.27 9 6 -0.16 -0.03 0.21 0.15 -0.04 -0.15 -0.03 0.00 0.01 10 1 -0.48 0.09 -0.10 -0.02 -0.38 0.12 0.06 0.04 0.01 11 6 0.16 -0.03 -0.21 0.15 0.04 -0.14 -0.03 0.00 0.01 12 1 0.48 0.09 0.10 -0.02 0.38 0.12 0.06 -0.04 0.01 13 6 0.02 0.00 0.03 0.01 -0.01 -0.01 0.05 0.05 -0.04 14 1 -0.04 -0.03 0.08 -0.02 -0.31 0.18 -0.03 -0.28 0.19 15 1 -0.02 -0.06 -0.01 0.04 0.16 -0.11 0.07 0.35 -0.31 16 6 -0.02 0.00 -0.03 0.01 0.01 -0.01 0.05 -0.05 -0.04 17 1 0.04 -0.03 -0.08 -0.02 0.31 0.18 -0.03 0.28 0.19 18 1 0.02 -0.06 0.01 0.04 -0.16 -0.11 0.07 -0.35 -0.31 19 8 -0.14 -0.05 0.12 -0.07 0.17 0.04 0.02 -0.02 -0.01 20 8 0.14 -0.05 -0.12 -0.07 -0.17 0.04 0.02 0.02 -0.01 21 6 0.00 0.22 0.00 -0.12 0.00 0.11 0.00 0.00 0.00 22 1 0.00 -0.22 0.00 -0.21 0.00 0.10 0.03 0.00 -0.01 23 1 0.00 -0.36 0.00 -0.12 0.00 0.16 0.01 0.00 -0.02 34 35 36 A A A Frequencies -- 1142.5750 1143.5694 1168.6137 Red. masses -- 1.1135 1.4773 2.0578 Frc consts -- 0.8565 1.1383 1.6558 IR Inten -- 1.0358 15.3030 118.6286 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.05 -0.04 0.02 -0.02 -0.01 0.01 2 1 0.01 -0.02 -0.01 -0.06 0.11 0.12 0.13 -0.30 -0.08 3 6 0.00 0.00 0.00 -0.05 0.04 0.02 -0.02 0.01 0.01 4 1 -0.01 -0.02 0.01 -0.06 -0.11 0.12 0.13 0.30 -0.08 5 6 -0.01 0.00 -0.02 0.05 0.06 0.06 0.01 0.01 -0.02 6 1 0.05 0.00 -0.09 0.13 0.07 -0.35 -0.03 0.02 0.02 7 6 0.01 0.00 0.02 0.05 -0.06 0.06 0.01 -0.01 -0.02 8 1 -0.04 0.00 0.08 0.13 -0.07 -0.36 -0.03 -0.02 0.02 9 6 0.00 0.00 0.00 0.05 0.00 -0.01 -0.05 0.00 0.06 10 1 0.00 -0.02 0.02 -0.16 -0.06 -0.02 -0.44 -0.33 0.20 11 6 0.00 0.00 0.00 0.05 0.00 -0.01 -0.05 0.00 0.06 12 1 -0.01 -0.02 -0.02 -0.16 0.06 -0.02 -0.44 0.33 0.20 13 6 0.06 0.00 0.01 -0.01 0.04 -0.05 -0.01 -0.03 0.01 14 1 0.01 0.51 -0.20 0.11 0.32 -0.28 0.01 0.04 -0.03 15 1 -0.07 -0.41 0.13 -0.05 -0.22 0.13 0.01 0.02 -0.02 16 6 -0.07 0.00 -0.01 -0.01 -0.04 -0.05 -0.01 0.03 0.01 17 1 -0.01 0.50 0.19 0.11 -0.33 -0.29 0.01 -0.04 -0.03 18 1 0.07 -0.41 -0.13 -0.05 0.22 0.13 0.01 -0.02 -0.02 19 8 0.00 0.00 0.00 -0.02 0.03 0.01 0.11 0.04 -0.09 20 8 0.00 0.00 0.00 -0.02 -0.03 0.01 0.11 -0.04 -0.09 21 6 0.00 0.00 0.00 -0.01 0.00 0.01 -0.11 0.00 0.09 22 1 0.00 0.00 0.00 -0.04 0.00 0.01 0.04 0.00 0.03 23 1 0.00 0.01 0.00 -0.01 0.00 0.03 -0.03 0.00 -0.05 37 38 39 A A A Frequencies -- 1173.5816 1189.6790 1192.1820 Red. masses -- 1.3214 1.0305 1.3217 Frc consts -- 1.0723 0.8593 1.1068 IR Inten -- 54.9689 0.2390 0.7275 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.04 -0.02 0.00 -0.01 0.01 0.00 0.00 0.00 2 1 -0.25 0.60 0.17 0.13 -0.31 -0.11 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 1 -0.25 -0.60 0.17 -0.13 -0.31 0.11 0.00 0.00 0.00 5 6 -0.02 -0.03 0.01 0.02 0.01 -0.01 0.00 0.00 0.00 6 1 0.00 -0.04 0.04 0.30 0.01 -0.49 -0.01 0.00 0.02 7 6 -0.02 0.03 0.01 -0.02 0.01 0.01 0.00 0.00 0.00 8 1 0.00 0.04 0.04 -0.30 0.01 0.49 0.01 0.00 -0.02 9 6 -0.03 -0.01 0.02 0.00 0.00 0.00 0.05 0.06 -0.04 10 1 -0.10 -0.10 0.08 0.01 -0.01 0.01 -0.38 -0.39 0.22 11 6 -0.03 0.01 0.02 0.00 0.00 0.00 -0.05 0.06 0.04 12 1 -0.10 0.10 0.08 -0.01 -0.01 -0.01 0.38 -0.39 -0.22 13 6 0.01 0.05 -0.01 -0.01 0.01 -0.01 0.00 0.00 0.00 14 1 -0.03 -0.06 0.07 0.00 0.05 -0.03 -0.02 -0.01 0.01 15 1 0.00 -0.01 0.02 0.04 0.18 -0.06 0.01 0.01 0.00 16 6 0.01 -0.05 -0.01 0.01 0.01 0.01 0.00 0.00 0.00 17 1 -0.03 0.06 0.07 0.00 0.05 0.03 0.02 -0.01 -0.01 18 1 0.00 0.01 0.02 -0.04 0.18 0.06 -0.01 0.01 0.00 19 8 0.04 0.01 -0.03 0.00 0.00 0.00 -0.03 -0.05 0.03 20 8 0.04 -0.01 -0.03 0.00 0.00 0.00 0.03 -0.05 -0.03 21 6 -0.03 0.00 0.03 0.00 0.00 0.00 0.00 0.03 0.00 22 1 0.02 0.00 0.01 0.00 0.02 0.00 0.00 0.38 0.00 23 1 -0.01 0.00 -0.03 0.00 0.01 0.00 0.00 0.38 0.00 40 41 42 A A A Frequencies -- 1201.3438 1271.8222 1282.0530 Red. masses -- 1.0819 1.1163 1.3987 Frc consts -- 0.9200 1.0638 1.3545 IR Inten -- 8.0445 15.4838 2.8943 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.02 0.00 0.00 0.00 0.01 0.00 -0.01 2 1 -0.02 0.05 0.03 0.00 0.00 0.00 0.06 -0.11 -0.04 3 6 -0.01 -0.03 0.02 0.00 0.00 0.00 0.01 0.00 -0.01 4 1 -0.02 -0.05 0.03 0.00 0.00 0.00 0.06 0.11 -0.04 5 6 0.01 0.01 -0.01 0.00 0.00 0.00 -0.01 0.03 0.02 6 1 -0.14 0.00 0.28 -0.02 0.00 0.04 -0.08 0.01 0.20 7 6 0.01 -0.01 -0.01 0.00 0.00 0.00 -0.01 -0.03 0.02 8 1 -0.14 0.00 0.28 0.02 0.01 -0.04 -0.08 -0.01 0.20 9 6 0.02 0.01 0.00 0.00 0.00 0.00 -0.02 -0.01 0.01 10 1 -0.06 0.01 -0.02 0.00 0.00 0.00 -0.01 -0.01 0.01 11 6 0.02 -0.01 0.00 0.00 0.00 0.00 -0.02 0.01 0.01 12 1 -0.06 -0.01 -0.02 0.00 0.00 0.00 -0.01 0.01 0.01 13 6 0.00 0.04 0.01 0.02 -0.03 -0.06 0.00 0.12 -0.01 14 1 0.11 0.32 -0.23 -0.38 0.18 0.23 0.23 -0.24 -0.08 15 1 0.04 0.37 -0.29 0.24 0.19 0.41 -0.19 -0.29 -0.17 16 6 0.00 -0.04 0.01 -0.02 -0.03 0.06 0.00 -0.12 -0.01 17 1 0.11 -0.32 -0.23 0.38 0.18 -0.23 0.23 0.24 -0.07 18 1 0.04 -0.37 -0.29 -0.24 0.19 -0.41 -0.19 0.29 -0.17 19 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 20 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 21 6 0.00 0.00 0.00 0.00 0.01 0.00 0.04 0.00 -0.03 22 1 0.01 0.00 0.00 0.00 -0.06 0.00 -0.39 0.00 0.03 23 1 0.00 0.00 -0.01 0.00 -0.06 0.00 -0.10 0.00 0.38 43 44 45 A A A Frequencies -- 1284.7534 1287.6736 1301.6289 Red. masses -- 1.5348 1.1843 1.5576 Frc consts -- 1.4926 1.1570 1.5549 IR Inten -- 5.0942 36.5672 5.4413 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 0.02 0.01 2 1 -0.07 0.14 0.05 0.03 -0.07 -0.02 0.06 -0.13 -0.05 3 6 -0.01 -0.01 0.01 0.00 0.00 0.00 0.01 0.02 -0.01 4 1 -0.07 -0.14 0.05 0.03 0.06 -0.02 -0.06 -0.13 0.05 5 6 0.01 -0.03 -0.04 0.00 0.02 0.02 0.01 -0.01 -0.02 6 1 0.11 -0.02 -0.23 -0.05 0.01 0.12 -0.05 -0.01 0.09 7 6 0.01 0.03 -0.04 0.00 -0.02 0.02 -0.01 -0.01 0.02 8 1 0.11 0.02 -0.23 -0.05 -0.01 0.12 0.05 -0.01 -0.09 9 6 -0.01 0.01 0.01 -0.01 0.00 0.01 0.06 0.05 -0.05 10 1 -0.03 -0.01 0.02 -0.02 -0.01 0.01 -0.11 -0.15 0.09 11 6 -0.01 -0.01 0.01 -0.01 0.00 0.01 -0.06 0.05 0.05 12 1 -0.03 0.01 0.02 -0.02 0.01 0.01 0.11 -0.15 -0.09 13 6 -0.01 -0.12 0.06 0.02 0.04 -0.07 0.00 -0.01 0.00 14 1 0.07 0.03 -0.08 -0.30 0.18 0.18 0.05 0.02 -0.05 15 1 -0.01 0.09 -0.16 0.19 0.18 0.34 -0.02 0.02 -0.09 16 6 -0.01 0.12 0.06 0.02 -0.04 -0.07 0.00 -0.01 0.00 17 1 0.07 -0.03 -0.08 -0.30 -0.18 0.18 -0.05 0.02 0.05 18 1 0.00 -0.09 -0.15 0.19 -0.18 0.34 0.02 0.03 0.09 19 8 0.01 0.01 -0.01 0.01 0.00 -0.01 0.05 -0.04 -0.03 20 8 0.01 -0.01 -0.01 0.01 0.00 -0.01 -0.05 -0.04 0.03 21 6 0.06 0.00 -0.05 0.03 0.00 -0.03 0.00 0.14 0.00 22 1 -0.58 0.00 0.04 -0.36 0.00 0.02 0.00 -0.61 0.00 23 1 -0.15 0.00 0.56 -0.10 0.00 0.35 0.00 -0.64 0.00 46 47 48 A A A Frequencies -- 1305.0211 1346.7274 1384.8077 Red. masses -- 1.3364 1.8657 4.6636 Frc consts -- 1.3410 1.9936 5.2692 IR Inten -- 0.2863 20.1891 28.2774 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.06 -0.02 0.01 -0.03 0.00 -0.07 0.16 0.06 2 1 -0.20 0.41 0.15 -0.10 0.20 0.07 0.02 0.06 0.07 3 6 -0.03 -0.06 0.02 -0.01 -0.03 0.00 -0.07 -0.16 0.06 4 1 0.19 0.41 -0.15 0.10 0.20 -0.07 0.02 -0.06 0.07 5 6 -0.04 0.02 0.07 -0.03 0.05 0.07 0.01 0.08 -0.15 6 1 0.21 0.01 -0.33 0.02 0.03 0.01 0.19 0.02 0.08 7 6 0.04 0.02 -0.07 0.03 0.05 -0.07 0.01 -0.08 -0.15 8 1 -0.21 0.01 0.33 -0.02 0.03 -0.01 0.19 -0.02 0.08 9 6 0.02 0.01 -0.01 0.00 0.00 0.00 0.10 0.30 0.02 10 1 -0.04 -0.04 0.02 -0.01 0.00 -0.01 -0.38 0.11 0.02 11 6 -0.02 0.01 0.01 0.00 0.00 0.00 0.10 -0.30 0.02 12 1 0.04 -0.04 -0.02 0.01 0.00 0.01 -0.38 -0.11 0.02 13 6 -0.01 0.04 0.00 -0.04 -0.11 0.13 0.01 0.03 0.03 14 1 -0.03 -0.16 0.10 0.01 0.39 -0.19 -0.09 -0.22 0.21 15 1 -0.03 -0.16 0.13 0.09 0.42 -0.17 -0.01 -0.13 0.12 16 6 0.01 0.04 0.00 0.04 -0.11 -0.13 0.01 -0.03 0.03 17 1 0.03 -0.16 -0.10 -0.01 0.39 0.19 -0.09 0.22 0.21 18 1 0.03 -0.16 -0.13 -0.09 0.42 0.17 -0.01 0.13 0.12 19 8 0.01 -0.01 -0.01 0.00 0.00 0.00 -0.03 0.03 0.01 20 8 -0.01 -0.01 0.01 0.00 0.00 0.00 -0.03 -0.03 0.01 21 6 0.00 0.03 0.00 0.00 0.00 0.00 0.02 0.00 -0.02 22 1 0.00 -0.15 0.00 0.00 0.00 0.00 0.03 0.00 -0.02 23 1 0.00 -0.16 0.00 0.00 -0.01 0.00 0.03 0.00 -0.03 49 50 51 A A A Frequencies -- 1443.8039 1549.3970 1598.3552 Red. masses -- 3.5458 8.6809 7.9385 Frc consts -- 4.3549 12.2784 11.9492 IR Inten -- 2.2750 20.7864 6.8965 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.23 -0.07 0.14 -0.35 -0.12 -0.26 0.19 0.23 2 1 0.23 -0.19 -0.20 -0.02 -0.04 -0.06 0.06 -0.32 0.00 3 6 0.07 -0.23 -0.07 0.14 0.35 -0.11 0.26 0.19 -0.23 4 1 0.23 0.19 -0.20 -0.02 0.04 -0.06 -0.06 -0.32 0.00 5 6 -0.14 -0.01 0.18 -0.12 -0.13 0.16 -0.24 -0.15 0.28 6 1 0.27 -0.06 -0.35 -0.07 -0.09 0.09 0.03 -0.15 -0.10 7 6 -0.14 0.01 0.18 -0.12 0.13 0.16 0.24 -0.15 -0.28 8 1 0.27 0.06 -0.35 -0.07 0.09 0.09 -0.03 -0.15 0.10 9 6 0.00 0.03 0.00 -0.01 0.37 -0.02 -0.01 0.01 -0.01 10 1 -0.04 0.00 0.01 -0.16 0.09 0.22 0.00 -0.01 0.02 11 6 0.00 -0.03 0.00 -0.01 -0.37 -0.02 0.01 0.01 0.01 12 1 -0.04 0.00 0.01 -0.16 -0.09 0.22 0.00 -0.01 -0.02 13 6 0.02 -0.01 -0.04 0.00 -0.02 -0.02 -0.02 0.01 0.05 14 1 0.03 0.08 -0.07 0.04 0.10 -0.09 -0.04 -0.05 0.05 15 1 0.01 0.13 -0.15 -0.01 0.10 -0.11 0.02 -0.10 0.16 16 6 0.02 0.01 -0.04 0.00 0.02 -0.02 0.02 0.01 -0.05 17 1 0.03 -0.08 -0.07 0.04 -0.10 -0.09 0.04 -0.05 -0.05 18 1 0.01 -0.13 -0.15 -0.01 -0.10 -0.11 -0.02 -0.10 -0.16 19 8 0.00 0.00 0.00 0.00 0.02 0.00 -0.01 0.00 0.00 20 8 0.00 0.00 0.00 0.00 -0.02 0.00 0.01 0.00 0.00 21 6 0.00 0.00 0.00 0.02 0.00 -0.02 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.01 0.00 23 1 0.00 0.00 0.00 0.02 0.00 0.01 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2651.0607 2657.0553 2673.2230 Red. masses -- 1.0787 1.0953 1.0897 Frc consts -- 4.4668 4.5559 4.5880 IR Inten -- 0.1845 25.8904 76.3339 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 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 6 0.05 0.00 0.01 0.00 0.00 0.00 -0.06 0.00 -0.02 14 1 -0.31 -0.17 -0.36 0.01 0.00 0.01 0.30 0.18 0.36 15 1 -0.43 0.18 0.16 0.02 -0.01 -0.01 0.43 -0.18 -0.16 16 6 -0.05 0.00 -0.01 0.00 0.00 0.00 -0.06 0.00 -0.02 17 1 0.31 -0.17 0.36 0.01 0.00 0.01 0.30 -0.18 0.36 18 1 0.43 0.18 -0.16 0.02 0.01 -0.01 0.43 0.18 -0.16 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.05 0.00 0.07 0.00 0.00 0.00 22 1 0.00 0.00 0.00 -0.06 0.00 -0.74 0.00 0.00 0.00 23 1 0.00 0.00 0.00 -0.64 0.00 -0.17 0.05 0.00 0.01 55 56 57 A A A Frequencies -- 2697.1539 2732.6467 2733.9068 Red. masses -- 1.0403 1.0531 1.0457 Frc consts -- 4.4588 4.6334 4.6051 IR Inten -- 30.3692 9.0564 43.2508 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 0.00 0.00 -0.01 -0.01 0.01 -0.01 0.00 0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.01 -0.01 -0.01 -0.01 0.00 0.01 5 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 -0.01 6 1 0.00 0.00 0.00 0.02 0.13 0.01 0.02 0.12 0.01 7 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.01 -0.01 8 1 0.00 0.00 0.00 -0.02 0.13 -0.01 0.02 -0.12 0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.01 0.01 0.02 0.01 -0.01 -0.01 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 -0.01 -0.01 0.02 -0.01 -0.01 0.01 0.00 0.00 0.00 13 6 0.00 0.00 0.00 -0.01 0.03 0.03 0.01 -0.02 -0.03 14 1 0.02 0.01 0.02 -0.32 -0.16 -0.33 0.32 0.15 0.33 15 1 0.01 0.00 0.00 0.45 -0.17 -0.13 -0.45 0.16 0.13 16 6 0.00 0.00 0.00 0.01 0.03 -0.03 0.01 0.02 -0.03 17 1 0.02 -0.01 0.02 0.32 -0.15 0.33 0.32 -0.16 0.33 18 1 0.01 0.00 0.00 -0.45 -0.17 0.13 -0.45 -0.17 0.13 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.04 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.09 0.00 0.66 0.00 0.00 0.00 0.00 0.00 -0.02 23 1 -0.71 0.00 -0.23 0.00 0.00 0.00 0.01 0.00 0.00 58 59 60 A A A Frequencies -- 2737.3265 2741.4523 2747.5239 Red. masses -- 1.0702 1.0715 1.0746 Frc consts -- 4.7246 4.7445 4.7795 IR Inten -- 32.2122 38.6377 176.2957 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 2 1 -0.08 -0.07 0.09 0.07 0.06 -0.08 0.04 0.03 -0.04 3 6 -0.01 0.00 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 4 1 0.08 -0.07 -0.09 0.07 -0.07 -0.09 -0.04 0.03 0.04 5 6 -0.01 -0.05 0.00 -0.01 -0.05 0.00 0.00 0.02 0.00 6 1 0.10 0.62 0.05 0.11 0.65 0.06 -0.04 -0.23 -0.02 7 6 0.01 -0.05 0.00 -0.01 0.05 0.00 -0.01 0.02 0.00 8 1 -0.10 0.63 -0.05 0.10 -0.64 0.06 0.04 -0.23 0.02 9 6 0.00 0.01 0.01 0.00 0.01 0.01 -0.01 0.04 0.03 10 1 0.06 -0.16 -0.17 0.05 -0.13 -0.13 0.17 -0.43 -0.46 11 6 0.00 0.01 -0.01 0.00 -0.01 0.01 0.01 0.04 -0.03 12 1 -0.06 -0.16 0.17 0.05 0.12 -0.13 -0.18 -0.44 0.47 13 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 14 1 0.06 0.03 0.06 -0.05 -0.02 -0.05 -0.01 0.00 -0.01 15 1 -0.09 0.03 0.03 0.09 -0.03 -0.03 0.02 -0.01 -0.01 16 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 17 1 -0.06 0.03 -0.06 -0.05 0.02 -0.05 0.01 0.00 0.01 18 1 0.09 0.03 -0.03 0.09 0.03 -0.03 -0.02 -0.01 0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 2752.6320 2759.1082 2770.1360 Red. masses -- 1.0806 1.0699 1.0777 Frc consts -- 4.8239 4.7988 4.8727 IR Inten -- 80.6007 75.1791 144.5087 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 0.03 0.03 -0.03 0.03 0.02 -0.04 2 1 0.10 0.09 -0.12 -0.38 -0.34 0.46 -0.37 -0.34 0.44 3 6 -0.01 0.00 0.01 -0.03 0.03 0.03 0.03 -0.02 -0.04 4 1 0.10 -0.09 -0.12 0.38 -0.34 -0.46 -0.37 0.34 0.44 5 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 6 1 0.02 0.15 0.01 -0.03 -0.15 -0.01 0.03 0.16 0.01 7 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 8 1 0.02 -0.15 0.01 0.03 -0.15 0.01 0.03 -0.16 0.01 9 6 0.01 -0.04 -0.04 0.00 0.00 0.00 0.00 -0.01 -0.01 10 1 -0.17 0.44 0.47 0.00 -0.01 -0.01 -0.04 0.09 0.10 11 6 0.01 0.04 -0.04 0.00 0.00 0.00 0.00 0.01 -0.01 12 1 -0.17 -0.43 0.46 0.00 -0.01 0.01 -0.04 -0.09 0.10 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.01 -0.01 -0.01 0.00 0.00 0.00 -0.02 -0.01 -0.02 15 1 0.02 -0.01 -0.01 0.01 0.00 0.00 0.03 -0.01 -0.01 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.01 0.01 -0.01 0.00 0.00 0.00 -0.02 0.01 -0.02 18 1 0.02 0.01 -0.01 -0.01 0.00 0.00 0.03 0.01 -0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 -0.01 23 1 0.02 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 949.871111643.894451763.75465 X 0.99984 0.00000 -0.01798 Y -0.00001 1.00000 -0.00016 Z 0.01798 0.00016 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): 1.89999 1.09784 1.02324 1 imaginary frequencies ignored. Zero-point vibrational energy 469170.7 (Joules/Mol) 112.13449 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 130.56 160.91 239.58 299.03 308.61 (Kelvin) 326.33 371.84 514.81 651.07 745.07 803.06 822.75 1001.85 1108.62 1110.82 1140.17 1193.40 1235.76 1238.29 1342.85 1360.88 1378.18 1407.41 1419.96 1440.21 1450.64 1481.61 1503.70 1515.01 1537.58 1563.03 1595.35 1643.91 1645.34 1681.37 1688.52 1711.68 1715.28 1728.46 1829.87 1844.59 1848.47 1852.67 1872.75 1877.63 1937.64 1992.43 2077.31 2229.23 2299.67 3814.28 3822.91 3846.17 3880.60 3931.66 3933.48 3938.40 3944.33 3953.07 3960.42 3969.74 3985.60 Zero-point correction= 0.178698 (Hartree/Particle) Thermal correction to Energy= 0.188135 Thermal correction to Enthalpy= 0.189079 Thermal correction to Gibbs Free Energy= 0.144337 Sum of electronic and zero-point Energies= 0.173265 Sum of electronic and thermal Energies= 0.182702 Sum of electronic and thermal Enthalpies= 0.183646 Sum of electronic and thermal Free Energies= 0.138904 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 118.056 37.563 94.168 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.400 Vibrational 116.279 31.602 23.800 Vibration 1 0.602 1.956 3.644 Vibration 2 0.607 1.940 3.237 Vibration 3 0.624 1.884 2.474 Vibration 4 0.641 1.829 2.063 Vibration 5 0.644 1.819 2.005 Vibration 6 0.650 1.800 1.904 Vibration 7 0.667 1.748 1.672 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 0.407260D-66 -66.390128 -152.868918 Total V=0 0.638153D+16 15.804925 36.392185 Vib (Bot) 0.929947D-80 -80.031542 -184.279435 Vib (Bot) 1 0.226552D+01 0.355168 0.817805 Vib (Bot) 2 0.183055D+01 0.262581 0.604616 Vib (Bot) 3 0.121160D+01 0.083358 0.191939 Vib (Bot) 4 0.956471D+00 -0.019328 -0.044505 Vib (Bot) 5 0.924295D+00 -0.034189 -0.078724 Vib (Bot) 6 0.869597D+00 -0.060682 -0.139726 Vib (Bot) 7 0.752129D+00 -0.123708 -0.284848 Vib (Bot) 8 0.512996D+00 -0.289886 -0.667487 Vib (Bot) 9 0.378188D+00 -0.422292 -0.972363 Vib (Bot) 10 0.312315D+00 -0.505407 -1.163743 Vib (Bot) 11 0.278956D+00 -0.554465 -1.276702 Vib (Bot) 12 0.268650D+00 -0.570813 -1.314346 Vib (V=0) 0.145717D+03 2.163511 4.981668 Vib (V=0) 1 0.282004D+01 0.450255 1.036751 Vib (V=0) 2 0.239761D+01 0.379778 0.874471 Vib (V=0) 3 0.181071D+01 0.257849 0.593720 Vib (V=0) 4 0.157928D+01 0.198458 0.456966 Vib (V=0) 5 0.155087D+01 0.190575 0.438814 Vib (V=0) 6 0.150309D+01 0.176986 0.407526 Vib (V=0) 7 0.140316D+01 0.147107 0.338727 Vib (V=0) 8 0.121636D+01 0.085060 0.195859 Vib (V=0) 9 0.112692D+01 0.051892 0.119487 Vib (V=0) 10 0.108953D+01 0.037237 0.085742 Vib (V=0) 11 0.107255D+01 0.030419 0.070041 Vib (V=0) 12 0.106760D+01 0.028410 0.065416 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.594066D+06 5.773835 13.294746 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000192 -0.000010031 -0.000005837 2 1 0.000001390 0.000000347 0.000000711 3 6 0.000008148 0.000019991 -0.000018663 4 1 0.000002670 -0.000000513 0.000002081 5 6 -0.000020901 -0.000007694 0.000002979 6 1 0.000005156 -0.000003378 0.000003206 7 6 0.000004450 0.000004327 0.000006936 8 1 0.000000345 -0.000001252 -0.000000180 9 6 0.000005942 -0.000016842 0.000015702 10 1 0.000008599 0.000001334 -0.000003754 11 6 -0.000004937 0.000018170 -0.000000842 12 1 -0.000002688 -0.000001079 0.000000995 13 6 0.000001287 -0.000003419 -0.000001321 14 1 -0.000000278 0.000001333 -0.000000132 15 1 0.000003846 -0.000000332 -0.000001535 16 6 0.000000669 0.000003582 0.000000846 17 1 -0.000004056 -0.000002708 0.000001992 18 1 -0.000002138 0.000002931 -0.000003751 19 8 0.000004026 -0.000001045 -0.000002412 20 8 -0.000008262 -0.000001395 0.000003376 21 6 0.000001607 -0.000000351 -0.000003043 22 1 -0.000004731 -0.000001560 0.000002742 23 1 0.000000049 -0.000000415 -0.000000098 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020901 RMS 0.000006458 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000021121 RMS 0.000002663 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 --- -0.09067 0.00099 0.00188 0.00239 0.00328 Eigenvalues --- 0.00884 0.00914 0.01034 0.01193 0.01383 Eigenvalues --- 0.01610 0.01695 0.01838 0.01973 0.02025 Eigenvalues --- 0.02211 0.02480 0.02729 0.03059 0.03204 Eigenvalues --- 0.03459 0.03891 0.04441 0.04831 0.04983 Eigenvalues --- 0.05105 0.05367 0.05531 0.05627 0.06029 Eigenvalues --- 0.06408 0.06480 0.07415 0.07722 0.10182 Eigenvalues --- 0.10264 0.10319 0.10956 0.13389 0.16588 Eigenvalues --- 0.21896 0.22366 0.22642 0.23223 0.23454 Eigenvalues --- 0.23829 0.24688 0.25125 0.25477 0.26315 Eigenvalues --- 0.26461 0.26856 0.27666 0.29019 0.30517 Eigenvalues --- 0.31850 0.33014 0.33340 0.34824 0.40593 Eigenvalues --- 0.48523 0.48870 0.58072 Eigenvectors required to have negative eigenvalues: R7 R11 D62 D64 D58 1 0.51184 0.49378 0.20528 -0.20293 -0.18309 D67 D71 D60 R15 R8 1 -0.18257 0.17907 0.17588 -0.16416 0.15575 Angle between quadratic step and forces= 71.76 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00025743 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 2.05100 0.00000 0.00000 0.00001 0.00001 2.05101 R2 2.65760 -0.00001 0.00000 -0.00002 -0.00002 2.65757 R3 2.62803 0.00001 0.00000 -0.00006 -0.00006 2.62797 R4 2.05102 0.00000 0.00000 -0.00001 -0.00001 2.05101 R5 2.62788 0.00002 0.00000 0.00009 0.00009 2.62797 R6 2.05897 0.00000 0.00000 0.00003 0.00003 2.05901 R7 4.05354 -0.00001 0.00000 -0.00104 -0.00104 4.05249 R8 4.46300 0.00000 0.00000 -0.00045 -0.00045 4.46256 R9 2.84860 0.00000 0.00000 0.00004 0.00004 2.84863 R10 2.05903 0.00000 0.00000 -0.00003 -0.00003 2.05901 R11 4.05138 0.00000 0.00000 0.00111 0.00111 4.05249 R12 4.46233 0.00000 0.00000 0.00023 0.00023 4.46256 R13 2.84868 0.00000 0.00000 -0.00005 -0.00005 2.84863 R14 2.02843 0.00001 0.00000 0.00005 0.00005 2.02848 R15 2.64721 0.00001 0.00000 0.00003 0.00003 2.64724 R16 2.66892 0.00001 0.00000 0.00009 0.00009 2.66901 R17 2.02853 0.00000 0.00000 -0.00005 -0.00005 2.02848 R18 2.66911 -0.00001 0.00000 -0.00010 -0.00010 2.66901 R19 2.09784 0.00000 0.00000 0.00000 0.00000 2.09784 R20 2.09494 0.00000 0.00000 0.00000 0.00000 2.09494 R21 2.91202 0.00000 0.00000 -0.00002 -0.00002 2.91200 R22 4.28966 0.00000 0.00000 0.00228 0.00228 4.29193 R23 2.09785 0.00000 0.00000 -0.00002 -0.00002 2.09784 R24 2.09493 0.00000 0.00000 0.00001 0.00001 2.09494 R25 2.74456 0.00000 0.00000 0.00003 0.00003 2.74458 R26 2.74461 0.00000 0.00000 -0.00003 -0.00003 2.74458 R27 2.07410 0.00000 0.00000 0.00000 0.00000 2.07410 R28 2.07527 0.00000 0.00000 0.00001 0.00001 2.07528 A1 2.09699 0.00000 0.00000 -0.00001 -0.00001 2.09698 A2 2.11455 0.00000 0.00000 0.00000 0.00000 2.11454 A3 2.05846 0.00000 0.00000 0.00004 0.00004 2.05849 A4 2.09695 0.00000 0.00000 0.00004 0.00004 2.09698 A5 2.05851 0.00000 0.00000 -0.00001 -0.00001 2.05849 A6 2.11456 0.00000 0.00000 -0.00001 -0.00001 2.11454 A7 2.10644 0.00000 0.00000 -0.00008 -0.00008 2.10636 A8 1.66885 0.00000 0.00000 0.00017 0.00017 1.66902 A9 1.54328 0.00000 0.00000 0.00002 0.00002 1.54331 A10 2.09766 0.00000 0.00000 -0.00001 -0.00001 2.09765 A11 1.71078 0.00000 0.00000 0.00012 0.00012 1.71090 A12 1.38637 0.00000 0.00000 0.00015 0.00015 1.38652 A13 2.00374 0.00000 0.00000 -0.00006 -0.00006 2.00368 A14 1.69702 0.00000 0.00000 0.00008 0.00008 1.69711 A15 2.14552 0.00000 0.00000 0.00018 0.00018 2.14570 A16 2.10633 0.00000 0.00000 0.00003 0.00003 2.10636 A17 1.66921 0.00000 0.00000 -0.00020 -0.00020 1.66902 A18 1.54340 0.00000 0.00000 -0.00010 -0.00010 1.54331 A19 2.09755 0.00000 0.00000 0.00010 0.00010 2.09765 A20 1.71083 0.00000 0.00000 0.00007 0.00007 1.71090 A21 1.38648 0.00000 0.00000 0.00004 0.00004 1.38652 A22 2.00364 0.00000 0.00000 0.00004 0.00004 2.00368 A23 1.69739 0.00000 0.00000 -0.00028 -0.00028 1.69711 A24 2.14605 0.00000 0.00000 -0.00034 -0.00035 2.14570 A25 1.88075 0.00000 0.00000 0.00015 0.00015 1.88089 A26 1.79116 0.00000 0.00000 0.00009 0.00009 1.79125 A27 2.30139 -0.00001 0.00000 -0.00021 -0.00021 2.30118 A28 1.94096 0.00001 0.00000 -0.00001 -0.00001 1.94096 A29 1.90604 0.00000 0.00000 -0.00006 -0.00006 1.90598 A30 1.88104 0.00000 0.00000 -0.00015 -0.00015 1.88089 A31 1.79120 0.00000 0.00000 0.00006 0.00006 1.79125 A32 2.30101 0.00000 0.00000 0.00016 0.00016 2.30118 A33 1.90593 0.00000 0.00000 0.00006 0.00006 1.90598 A34 1.94088 0.00000 0.00000 0.00008 0.00008 1.94096 A35 1.88374 0.00000 0.00000 0.00001 0.00001 1.88375 A36 1.91824 0.00000 0.00000 -0.00004 -0.00004 1.91820 A37 1.96884 0.00000 0.00000 0.00002 0.00002 1.96886 A38 1.84594 0.00000 0.00000 0.00001 0.00001 1.84595 A39 1.91225 0.00000 0.00000 0.00003 0.00003 1.91228 A40 1.93019 0.00000 0.00000 -0.00003 -0.00003 1.93016 A41 2.14684 0.00000 0.00000 -0.00025 -0.00025 2.14660 A42 1.96886 0.00000 0.00000 0.00000 0.00000 1.96886 A43 1.88371 0.00000 0.00000 0.00005 0.00005 1.88375 A44 1.91824 0.00000 0.00000 -0.00004 -0.00004 1.91820 A45 1.91222 0.00000 0.00000 0.00006 0.00006 1.91228 A46 1.93019 0.00000 0.00000 -0.00004 -0.00004 1.93016 A47 1.84597 0.00000 0.00000 -0.00003 -0.00003 1.84595 A48 1.87452 0.00000 0.00000 0.00001 0.00001 1.87452 A49 1.87452 0.00000 0.00000 0.00000 0.00000 1.87452 A50 1.86178 0.00000 0.00000 0.00001 0.00001 1.86179 A51 1.89786 0.00000 0.00000 0.00001 0.00001 1.89787 A52 1.88855 0.00000 0.00000 -0.00001 -0.00001 1.88855 A53 1.89784 0.00000 0.00000 0.00004 0.00004 1.89787 A54 1.88855 0.00000 0.00000 -0.00001 -0.00001 1.88855 A55 2.02288 0.00000 0.00000 -0.00004 -0.00004 2.02283 A56 1.81253 0.00000 0.00000 -0.00041 -0.00041 1.81213 D1 -0.00020 0.00000 0.00000 0.00020 0.00020 0.00000 D2 -2.97011 0.00000 0.00000 0.00014 0.00014 -2.96997 D3 2.96963 0.00000 0.00000 0.00034 0.00034 2.96997 D4 -0.00028 0.00000 0.00000 0.00028 0.00028 0.00000 D5 0.01359 0.00000 0.00000 0.00029 0.00029 0.01389 D6 1.80793 0.00000 0.00000 0.00026 0.00026 1.80818 D7 1.35287 0.00000 0.00000 0.00028 0.00028 1.35315 D8 -2.69883 0.00000 0.00000 -0.00017 -0.00017 -2.69900 D9 -2.95443 0.00000 0.00000 0.00015 0.00015 -2.95427 D10 -1.16009 0.00000 0.00000 0.00012 0.00012 -1.15998 D11 -1.61515 0.00000 0.00000 0.00014 0.00014 -1.61501 D12 0.61634 0.00000 0.00000 -0.00031 -0.00031 0.61602 D13 2.95391 0.00000 0.00000 0.00036 0.00036 2.95427 D14 1.15985 0.00000 0.00000 0.00013 0.00013 1.15998 D15 1.61485 0.00000 0.00000 0.00016 0.00016 1.61501 D16 -0.61595 0.00000 0.00000 -0.00007 -0.00007 -0.61602 D17 -0.01418 0.00000 0.00000 0.00029 0.00029 -0.01389 D18 -1.80824 0.00000 0.00000 0.00006 0.00006 -1.80818 D19 -1.35325 0.00000 0.00000 0.00009 0.00009 -1.35315 D20 2.69914 0.00000 0.00000 -0.00014 -0.00014 2.69900 D21 -1.01672 0.00000 0.00000 -0.00016 -0.00016 -1.01688 D22 -3.02732 0.00000 0.00000 -0.00020 -0.00020 -3.02752 D23 3.13496 0.00000 0.00000 -0.00014 -0.00014 3.13482 D24 1.12436 0.00000 0.00000 -0.00018 -0.00018 1.12418 D25 1.10302 0.00000 0.00000 -0.00012 -0.00012 1.10290 D26 -0.90758 0.00000 0.00000 -0.00016 -0.00016 -0.90774 D27 0.58691 0.00000 0.00000 -0.00008 -0.00008 0.58683 D28 -1.52819 0.00000 0.00000 -0.00019 -0.00019 -1.52838 D29 2.74977 0.00000 0.00000 -0.00016 -0.00016 2.74961 D30 -2.95904 0.00000 0.00000 -0.00049 -0.00049 -2.95954 D31 1.20904 0.00000 0.00000 -0.00060 -0.00060 1.20844 D32 -0.79619 0.00000 0.00000 -0.00057 -0.00057 -0.79676 D33 -1.17299 0.00000 0.00000 -0.00033 -0.00033 -1.17332 D34 2.99509 0.00000 0.00000 -0.00043 -0.00043 2.99466 D35 0.98986 0.00000 0.00000 -0.00041 -0.00041 0.98945 D36 -1.32956 0.00000 0.00000 -0.00026 -0.00026 -1.32982 D37 2.83853 0.00000 0.00000 -0.00036 -0.00036 2.83816 D38 0.83330 0.00000 0.00000 -0.00034 -0.00034 0.83296 D39 1.01706 0.00000 0.00000 -0.00017 -0.00017 1.01688 D40 3.02767 0.00000 0.00000 -0.00014 -0.00014 3.02752 D41 -3.13464 0.00000 0.00000 -0.00018 -0.00018 -3.13482 D42 -1.12403 0.00000 0.00000 -0.00015 -0.00015 -1.12418 D43 -1.10272 0.00000 0.00000 -0.00018 -0.00018 -1.10290 D44 0.90789 0.00000 0.00000 -0.00015 -0.00015 0.90774 D45 1.52817 0.00000 0.00000 0.00021 0.00021 1.52837 D46 -2.74981 0.00000 0.00000 0.00020 0.00020 -2.74961 D47 -0.58698 0.00000 0.00000 0.00015 0.00015 -0.58683 D48 -1.20821 0.00000 0.00000 -0.00023 -0.00023 -1.20844 D49 0.79699 0.00000 0.00000 -0.00023 -0.00023 0.79676 D50 2.95983 0.00000 0.00000 -0.00029 -0.00029 2.95954 D51 -2.99448 0.00000 0.00000 -0.00018 -0.00018 -2.99466 D52 -0.98927 0.00000 0.00000 -0.00018 -0.00018 -0.98945 D53 1.17356 0.00000 0.00000 -0.00023 -0.00023 1.17332 D54 -2.83802 0.00000 0.00000 -0.00014 -0.00014 -2.83816 D55 -0.83281 0.00000 0.00000 -0.00015 -0.00015 -0.83296 D56 1.33002 0.00000 0.00000 -0.00020 -0.00020 1.32982 D57 -0.00020 0.00000 0.00000 0.00020 0.00020 0.00000 D58 1.80697 0.00000 0.00000 -0.00043 -0.00043 1.80654 D59 -1.93365 0.00000 0.00000 0.00018 0.00018 -1.93347 D60 -1.80634 0.00000 0.00000 -0.00019 -0.00019 -1.80654 D61 0.00083 0.00000 0.00000 -0.00083 -0.00083 0.00000 D62 2.54339 0.00000 0.00000 -0.00021 -0.00021 2.54318 D63 1.93312 0.00000 0.00000 0.00035 0.00035 1.93347 D64 -2.54289 0.00000 0.00000 -0.00029 -0.00029 -2.54317 D65 -0.00033 0.00000 0.00000 0.00033 0.00033 0.00000 D66 1.95609 0.00000 0.00000 0.00012 0.00012 1.95621 D67 -2.71129 0.00000 0.00000 0.00043 0.00043 -2.71085 D68 -0.03610 0.00000 0.00000 -0.00006 -0.00006 -0.03617 D69 -1.95587 0.00000 0.00000 -0.00034 -0.00034 -1.95621 D70 0.03663 0.00000 0.00000 -0.00046 -0.00046 0.03617 D71 2.71080 0.00000 0.00000 0.00005 0.00005 2.71085 D72 1.72145 0.00000 0.00000 0.00033 0.00033 1.72178 D73 -2.53261 0.00000 0.00000 0.00033 0.00033 -2.53228 D74 -0.46371 0.00000 0.00000 0.00035 0.00035 -0.46336 D75 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D76 2.09879 0.00000 0.00000 0.00012 0.00012 2.09891 D77 -2.15627 0.00000 0.00000 0.00010 0.00010 -2.15617 D78 -2.09888 0.00000 0.00000 -0.00003 -0.00003 -2.09891 D79 -0.00007 0.00000 0.00000 0.00007 0.00007 0.00000 D80 2.02805 0.00000 0.00000 0.00005 0.00005 2.02810 D81 2.15621 0.00000 0.00000 -0.00004 -0.00004 2.15617 D82 -2.02816 0.00000 0.00000 0.00006 0.00006 -2.02810 D83 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D84 -1.20920 0.00000 0.00000 -0.00007 -0.00007 -1.20927 D85 -0.05763 0.00000 0.00000 0.00041 0.00041 -0.05722 D86 1.98634 0.00000 0.00000 0.00046 0.00046 1.98680 D87 -2.08607 0.00000 0.00000 0.00041 0.00041 -2.08566 D88 0.05743 0.00000 0.00000 -0.00021 -0.00021 0.05722 D89 -1.98655 0.00000 0.00000 -0.00025 -0.00025 -1.98680 D90 2.08588 0.00000 0.00000 -0.00022 -0.00022 2.08566 D91 -0.45634 0.00000 0.00000 -0.00003 -0.00003 -0.45637 D92 1.56448 0.00000 0.00000 0.00001 0.00001 1.56449 D93 -2.58753 0.00000 0.00000 0.00000 0.00000 -2.58753 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001043 0.001800 YES RMS Displacement 0.000257 0.001200 YES Predicted change in Energy=-2.155072D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0853 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4063 -DE/DX = 0.0 ! ! R3 R(1,7) 1.3907 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0854 -DE/DX = 0.0 ! ! R5 R(3,5) 1.3906 -DE/DX = 0.0 ! ! R6 R(5,6) 1.0896 -DE/DX = 0.0 ! ! R7 R(5,9) 2.145 -DE/DX = 0.0 ! ! R8 R(5,10) 2.3617 -DE/DX = 0.0 ! ! R9 R(5,16) 1.5074 -DE/DX = 0.0 ! ! R10 R(7,8) 1.0896 -DE/DX = 0.0 ! ! R11 R(7,11) 2.1439 -DE/DX = 0.0 ! ! R12 R(7,12) 2.3614 -DE/DX = 0.0 ! ! R13 R(7,13) 1.5075 -DE/DX = 0.0 ! ! R14 R(9,10) 1.0734 -DE/DX = 0.0 ! ! R15 R(9,11) 1.4008 -DE/DX = 0.0 ! ! R16 R(9,20) 1.4123 -DE/DX = 0.0 ! ! R17 R(11,12) 1.0735 -DE/DX = 0.0 ! ! R18 R(11,19) 1.4124 -DE/DX = 0.0 ! ! R19 R(13,14) 1.1101 -DE/DX = 0.0 ! ! R20 R(13,15) 1.1086 -DE/DX = 0.0 ! ! R21 R(13,16) 1.541 -DE/DX = 0.0 ! ! R22 R(15,22) 2.27 -DE/DX = 0.0 ! ! R23 R(16,17) 1.1101 -DE/DX = 0.0 ! ! R24 R(16,18) 1.1086 -DE/DX = 0.0 ! ! R25 R(19,21) 1.4524 -DE/DX = 0.0 ! ! R26 R(20,21) 1.4524 -DE/DX = 0.0 ! ! R27 R(21,22) 1.0976 -DE/DX = 0.0 ! ! R28 R(21,23) 1.0982 -DE/DX = 0.0 ! ! A1 A(2,1,3) 120.1489 -DE/DX = 0.0 ! ! A2 A(2,1,7) 121.1546 -DE/DX = 0.0 ! ! A3 A(3,1,7) 117.9409 -DE/DX = 0.0 ! ! A4 A(1,3,4) 120.1462 -DE/DX = 0.0 ! ! A5 A(1,3,5) 117.9438 -DE/DX = 0.0 ! ! A6 A(4,3,5) 121.1551 -DE/DX = 0.0 ! ! A7 A(3,5,6) 120.6903 -DE/DX = 0.0 ! ! A8 A(3,5,9) 95.618 -DE/DX = 0.0 ! ! A9 A(3,5,10) 88.4237 -DE/DX = 0.0 ! ! A10 A(3,5,16) 120.187 -DE/DX = 0.0 ! ! A11 A(6,5,9) 98.0204 -DE/DX = 0.0 ! ! A12 A(6,5,10) 79.4333 -DE/DX = 0.0 ! ! A13 A(6,5,16) 114.8061 -DE/DX = 0.0 ! ! A14 A(9,5,16) 97.2323 -DE/DX = 0.0 ! ! A15 A(10,5,16) 122.9292 -DE/DX = 0.0 ! ! A16 A(1,7,8) 120.6839 -DE/DX = 0.0 ! ! A17 A(1,7,11) 95.6389 -DE/DX = 0.0 ! ! A18 A(1,7,12) 88.4306 -DE/DX = 0.0 ! ! A19 A(1,7,13) 120.181 -DE/DX = 0.0 ! ! A20 A(8,7,11) 98.0235 -DE/DX = 0.0 ! ! A21 A(8,7,12) 79.4392 -DE/DX = 0.0 ! ! A22 A(8,7,13) 114.7999 -DE/DX = 0.0 ! ! A23 A(11,7,13) 97.2533 -DE/DX = 0.0 ! ! A24 A(12,7,13) 122.9593 -DE/DX = 0.0 ! ! A25 A(5,9,11) 107.7588 -DE/DX = 0.0 ! ! A26 A(5,9,20) 102.6262 -DE/DX = 0.0 ! ! A27 A(10,9,11) 131.8598 -DE/DX = 0.0 ! ! A28 A(10,9,20) 111.2091 -DE/DX = 0.0 ! ! A29 A(11,9,20) 109.208 -DE/DX = 0.0 ! ! A30 A(7,11,9) 107.7755 -DE/DX = 0.0 ! ! A31 A(7,11,19) 102.628 -DE/DX = 0.0 ! ! A32 A(9,11,12) 131.8384 -DE/DX = 0.0 ! ! A33 A(9,11,19) 109.2016 -DE/DX = 0.0 ! ! A34 A(12,11,19) 111.2041 -DE/DX = 0.0 ! ! A35 A(7,13,14) 107.9304 -DE/DX = 0.0 ! ! A36 A(7,13,15) 109.9068 -DE/DX = 0.0 ! ! A37 A(7,13,16) 112.8063 -DE/DX = 0.0 ! ! A38 A(14,13,15) 105.7645 -DE/DX = 0.0 ! ! A39 A(14,13,16) 109.5639 -DE/DX = 0.0 ! ! A40 A(15,13,16) 110.5916 -DE/DX = 0.0 ! ! A41 A(13,15,22) 123.0051 -DE/DX = 0.0 ! ! A42 A(5,16,13) 112.8073 -DE/DX = 0.0 ! ! A43 A(5,16,17) 107.9284 -DE/DX = 0.0 ! ! A44 A(5,16,18) 109.907 -DE/DX = 0.0 ! ! A45 A(13,16,17) 109.5624 -DE/DX = 0.0 ! ! A46 A(13,16,18) 110.592 -DE/DX = 0.0 ! ! A47 A(17,16,18) 105.7664 -DE/DX = 0.0 ! ! A48 A(11,19,21) 107.4018 -DE/DX = 0.0 ! ! A49 A(9,20,21) 107.4022 -DE/DX = 0.0 ! ! A50 A(19,21,20) 106.6719 -DE/DX = 0.0 ! ! A51 A(19,21,22) 108.7395 -DE/DX = 0.0 ! ! A52 A(19,21,23) 108.2062 -DE/DX = 0.0 ! ! A53 A(20,21,22) 108.7381 -DE/DX = 0.0 ! ! A54 A(20,21,23) 108.2062 -DE/DX = 0.0 ! ! A55 A(22,21,23) 115.9022 -DE/DX = 0.0 ! ! A56 A(15,22,21) 103.8506 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -0.0117 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -170.175 -DE/DX = 0.0 ! ! D3 D(7,1,3,4) 170.1473 -DE/DX = 0.0 ! ! D4 D(7,1,3,5) -0.016 -DE/DX = 0.0 ! ! D5 D(2,1,7,8) 0.7788 -DE/DX = 0.0 ! ! D6 D(2,1,7,11) 103.5866 -DE/DX = 0.0 ! ! D7 D(2,1,7,12) 77.5139 -DE/DX = 0.0 ! ! D8 D(2,1,7,13) -154.6315 -DE/DX = 0.0 ! ! D9 D(3,1,7,8) -169.2763 -DE/DX = 0.0 ! ! D10 D(3,1,7,11) -66.4685 -DE/DX = 0.0 ! ! D11 D(3,1,7,12) -92.5412 -DE/DX = 0.0 ! ! D12 D(3,1,7,13) 35.3134 -DE/DX = 0.0 ! ! D13 D(1,3,5,6) 169.2466 -DE/DX = 0.0 ! ! D14 D(1,3,5,9) 66.4544 -DE/DX = 0.0 ! ! D15 D(1,3,5,10) 92.5238 -DE/DX = 0.0 ! ! D16 D(1,3,5,16) -35.2914 -DE/DX = 0.0 ! ! D17 D(4,3,5,6) -0.8124 -DE/DX = 0.0 ! ! D18 D(4,3,5,9) -103.6047 -DE/DX = 0.0 ! ! D19 D(4,3,5,10) -77.5352 -DE/DX = 0.0 ! ! D20 D(4,3,5,16) 154.6496 -DE/DX = 0.0 ! ! D21 D(3,5,9,11) -58.2538 -DE/DX = 0.0 ! ! D22 D(3,5,9,20) -173.4528 -DE/DX = 0.0 ! ! D23 D(6,5,9,11) 179.62 -DE/DX = 0.0 ! ! D24 D(6,5,9,20) 64.4209 -DE/DX = 0.0 ! ! D25 D(16,5,9,11) 63.1984 -DE/DX = 0.0 ! ! D26 D(16,5,9,20) -52.0007 -DE/DX = 0.0 ! ! D27 D(3,5,16,13) 33.6275 -DE/DX = 0.0 ! ! D28 D(3,5,16,17) -87.5588 -DE/DX = 0.0 ! ! D29 D(3,5,16,18) 157.55 -DE/DX = 0.0 ! ! D30 D(6,5,16,13) -169.5406 -DE/DX = 0.0 ! ! D31 D(6,5,16,17) 69.2731 -DE/DX = 0.0 ! ! D32 D(6,5,16,18) -45.6181 -DE/DX = 0.0 ! ! D33 D(9,5,16,13) -67.2076 -DE/DX = 0.0 ! ! D34 D(9,5,16,17) 171.6061 -DE/DX = 0.0 ! ! D35 D(9,5,16,18) 56.7149 -DE/DX = 0.0 ! ! D36 D(10,5,16,13) -76.1781 -DE/DX = 0.0 ! ! D37 D(10,5,16,17) 162.6356 -DE/DX = 0.0 ! ! D38 D(10,5,16,18) 47.7444 -DE/DX = 0.0 ! ! D39 D(1,7,11,9) 58.2731 -DE/DX = 0.0 ! ! D40 D(1,7,11,19) 173.4725 -DE/DX = 0.0 ! ! D41 D(8,7,11,9) -179.6017 -DE/DX = 0.0 ! ! D42 D(8,7,11,19) -64.4024 -DE/DX = 0.0 ! ! D43 D(13,7,11,9) -63.1813 -DE/DX = 0.0 ! ! D44 D(13,7,11,19) 52.0181 -DE/DX = 0.0 ! ! D45 D(1,7,13,14) 87.5575 -DE/DX = 0.0 ! ! D46 D(1,7,13,15) -157.5526 -DE/DX = 0.0 ! ! D47 D(1,7,13,16) -33.6315 -DE/DX = 0.0 ! ! D48 D(8,7,13,14) -69.2255 -DE/DX = 0.0 ! ! D49 D(8,7,13,15) 45.6644 -DE/DX = 0.0 ! ! D50 D(8,7,13,16) 169.5855 -DE/DX = 0.0 ! ! D51 D(11,7,13,14) -171.5712 -DE/DX = 0.0 ! ! D52 D(11,7,13,15) -56.6813 -DE/DX = 0.0 ! ! D53 D(11,7,13,16) 67.2398 -DE/DX = 0.0 ! ! D54 D(12,7,13,14) -162.6065 -DE/DX = 0.0 ! ! D55 D(12,7,13,15) -47.7166 -DE/DX = 0.0 ! ! D56 D(12,7,13,16) 76.2045 -DE/DX = 0.0 ! ! D57 D(5,9,11,7) -0.0116 -DE/DX = 0.0 ! ! D58 D(5,9,11,12) 103.5319 -DE/DX = 0.0 ! ! D59 D(5,9,11,19) -110.7901 -DE/DX = 0.0 ! ! D60 D(10,9,11,7) -103.4959 -DE/DX = 0.0 ! ! D61 D(10,9,11,12) 0.0476 -DE/DX = 0.0 ! ! D62 D(10,9,11,19) 145.7255 -DE/DX = 0.0 ! ! D63 D(20,9,11,7) 110.7597 -DE/DX = 0.0 ! ! D64 D(20,9,11,12) -145.6968 -DE/DX = 0.0 ! ! D65 D(20,9,11,19) -0.0189 -DE/DX = 0.0 ! ! D66 D(5,9,20,21) 112.0758 -DE/DX = 0.0 ! ! D67 D(10,9,20,21) -155.3452 -DE/DX = 0.0 ! ! D68 D(11,9,20,21) -2.0686 -DE/DX = 0.0 ! ! D69 D(7,11,19,21) -112.063 -DE/DX = 0.0 ! ! D70 D(9,11,19,21) 2.0987 -DE/DX = 0.0 ! ! D71 D(12,11,19,21) 155.3174 -DE/DX = 0.0 ! ! D72 D(7,13,15,22) 98.6319 -DE/DX = 0.0 ! ! D73 D(14,13,15,22) -145.1076 -DE/DX = 0.0 ! ! D74 D(16,13,15,22) -26.5686 -DE/DX = 0.0 ! ! D75 D(7,13,16,5) -0.001 -DE/DX = 0.0 ! ! D76 D(7,13,16,17) 120.252 -DE/DX = 0.0 ! ! D77 D(7,13,16,18) -123.5451 -DE/DX = 0.0 ! ! D78 D(14,13,16,5) -120.257 -DE/DX = 0.0 ! ! D79 D(14,13,16,17) -0.004 -DE/DX = 0.0 ! ! D80 D(14,13,16,18) 116.1989 -DE/DX = 0.0 ! ! D81 D(15,13,16,5) 123.5417 -DE/DX = 0.0 ! ! D82 D(15,13,16,17) -116.2052 -DE/DX = 0.0 ! ! D83 D(15,13,16,18) -0.0023 -DE/DX = 0.0 ! ! D84 D(13,15,22,21) -69.2821 -DE/DX = 0.0 ! ! D85 D(11,19,21,20) -3.302 -DE/DX = 0.0 ! ! D86 D(11,19,21,22) 113.8086 -DE/DX = 0.0 ! ! D87 D(11,19,21,23) -119.5231 -DE/DX = 0.0 ! ! D88 D(9,20,21,19) 3.2908 -DE/DX = 0.0 ! ! D89 D(9,20,21,22) -113.8208 -DE/DX = 0.0 ! ! D90 D(9,20,21,23) 119.5119 -DE/DX = 0.0 ! ! D91 D(19,21,22,15) -26.1464 -DE/DX = 0.0 ! ! D92 D(20,21,22,15) 89.6382 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 16 19:03:41 2017.