Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3704. 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 18-Dec-2017 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\EXERCUSE 2\exo3.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/14=-1,18=20,19=15,26=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=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=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; 1/14=-1,18=20,19=15,26=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 -1.23144 -0.39773 0. C -1.33081 -0.92806 1.45377 C -0.0032 -1.02909 -0.62963 C -1.33072 -2.47221 1.45375 C -0.00319 -2.37112 -0.62966 C -1.23142 -3.00251 -0.00003 C -2.44214 -0.92137 -0.82117 C -2.44213 -2.47888 -0.82118 O -3.69988 -2.85786 -0.22201 O -3.6999 -0.54242 -0.22202 C -4.31899 -1.70014 0.36618 H 0.77712 -3.00847 -1.01351 H 0.77711 -0.39171 -1.01346 H -1.20586 -4.10927 -0.01114 H -1.2059 0.70903 -0.01109 H -2.48014 -0.46906 -1.83061 H -2.48013 -2.93118 -1.83062 H -4.14279 -1.70014 1.45105 H -5.37409 -1.70015 0.05726 H -0.48399 -2.85933 2.04632 H -2.24933 -2.86699 1.92377 H -0.48421 -0.54084 2.04645 H -2.24953 -0.5334 1.92367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5507 estimate D2E/DX2 ! ! R2 R(1,3) 1.5178 estimate D2E/DX2 ! ! R3 R(1,7) 1.5538 estimate D2E/DX2 ! ! R4 R(1,15) 1.1071 estimate D2E/DX2 ! ! R5 R(2,4) 1.5442 estimate D2E/DX2 ! ! R6 R(2,22) 1.1036 estimate D2E/DX2 ! ! R7 R(2,23) 1.1048 estimate D2E/DX2 ! ! R8 R(3,5) 1.342 estimate D2E/DX2 ! ! R9 R(3,13) 1.0782 estimate D2E/DX2 ! ! R10 R(4,6) 1.5507 estimate D2E/DX2 ! ! R11 R(4,20) 1.1036 estimate D2E/DX2 ! ! R12 R(4,21) 1.1048 estimate D2E/DX2 ! ! R13 R(5,6) 1.5178 estimate D2E/DX2 ! ! R14 R(5,12) 1.0782 estimate D2E/DX2 ! ! R15 R(6,8) 1.5538 estimate D2E/DX2 ! ! R16 R(6,14) 1.1071 estimate D2E/DX2 ! ! R17 R(7,8) 1.5575 estimate D2E/DX2 ! ! R18 R(7,10) 1.4438 estimate D2E/DX2 ! ! R19 R(7,16) 1.1068 estimate D2E/DX2 ! ! R20 R(8,9) 1.4438 estimate D2E/DX2 ! ! R21 R(8,17) 1.1068 estimate D2E/DX2 ! ! R22 R(9,11) 1.4386 estimate D2E/DX2 ! ! R23 R(10,11) 1.4386 estimate D2E/DX2 ! ! R24 R(11,18) 1.0991 estimate D2E/DX2 ! ! R25 R(11,19) 1.0994 estimate D2E/DX2 ! ! A1 A(2,1,3) 107.3684 estimate D2E/DX2 ! ! A2 A(2,1,7) 109.2858 estimate D2E/DX2 ! ! A3 A(2,1,15) 110.656 estimate D2E/DX2 ! ! A4 A(3,1,7) 105.7312 estimate D2E/DX2 ! ! A5 A(3,1,15) 113.1428 estimate D2E/DX2 ! ! A6 A(7,1,15) 110.4614 estimate D2E/DX2 ! ! A7 A(1,2,4) 109.998 estimate D2E/DX2 ! ! A8 A(1,2,22) 109.5318 estimate D2E/DX2 ! ! A9 A(1,2,23) 109.2608 estimate D2E/DX2 ! ! A10 A(4,2,22) 110.5377 estimate D2E/DX2 ! ! A11 A(4,2,23) 110.9326 estimate D2E/DX2 ! ! A12 A(22,2,23) 106.5086 estimate D2E/DX2 ! ! A13 A(1,3,5) 114.5817 estimate D2E/DX2 ! ! A14 A(1,3,13) 119.1731 estimate D2E/DX2 ! ! A15 A(5,3,13) 126.2386 estimate D2E/DX2 ! ! A16 A(2,4,6) 109.9981 estimate D2E/DX2 ! ! A17 A(2,4,20) 110.537 estimate D2E/DX2 ! ! A18 A(2,4,21) 110.933 estimate D2E/DX2 ! ! A19 A(6,4,20) 109.5298 estimate D2E/DX2 ! ! A20 A(6,4,21) 109.2627 estimate D2E/DX2 ! ! A21 A(20,4,21) 106.5088 estimate D2E/DX2 ! ! A22 A(3,5,6) 114.5814 estimate D2E/DX2 ! ! A23 A(3,5,12) 126.2388 estimate D2E/DX2 ! ! A24 A(6,5,12) 119.1732 estimate D2E/DX2 ! ! A25 A(4,6,5) 107.3665 estimate D2E/DX2 ! ! A26 A(4,6,8) 109.2878 estimate D2E/DX2 ! ! A27 A(4,6,14) 110.6559 estimate D2E/DX2 ! ! A28 A(5,6,8) 105.7313 estimate D2E/DX2 ! ! A29 A(5,6,14) 113.143 estimate D2E/DX2 ! ! A30 A(8,6,14) 110.4612 estimate D2E/DX2 ! ! A31 A(1,7,8) 109.6939 estimate D2E/DX2 ! ! A32 A(1,7,10) 111.7783 estimate D2E/DX2 ! ! A33 A(1,7,16) 111.7794 estimate D2E/DX2 ! ! A34 A(8,7,10) 105.217 estimate D2E/DX2 ! ! A35 A(8,7,16) 114.1206 estimate D2E/DX2 ! ! A36 A(10,7,16) 103.9645 estimate D2E/DX2 ! ! A37 A(6,8,7) 109.6942 estimate D2E/DX2 ! ! A38 A(6,8,9) 111.7783 estimate D2E/DX2 ! ! A39 A(6,8,17) 111.7791 estimate D2E/DX2 ! ! A40 A(7,8,9) 105.2172 estimate D2E/DX2 ! ! A41 A(7,8,17) 114.1203 estimate D2E/DX2 ! ! A42 A(9,8,17) 103.9644 estimate D2E/DX2 ! ! A43 A(8,9,11) 109.4715 estimate D2E/DX2 ! ! A44 A(7,10,11) 109.4716 estimate D2E/DX2 ! ! A45 A(9,11,10) 107.1733 estimate D2E/DX2 ! ! A46 A(9,11,18) 109.5474 estimate D2E/DX2 ! ! A47 A(9,11,19) 107.3449 estimate D2E/DX2 ! ! A48 A(10,11,18) 109.5474 estimate D2E/DX2 ! ! A49 A(10,11,19) 107.3448 estimate D2E/DX2 ! ! A50 A(18,11,19) 115.5442 estimate D2E/DX2 ! ! D1 D(3,1,2,4) -54.7111 estimate D2E/DX2 ! ! D2 D(3,1,2,22) 66.9726 estimate D2E/DX2 ! ! D3 D(3,1,2,23) -176.71 estimate D2E/DX2 ! ! D4 D(7,1,2,4) 59.5196 estimate D2E/DX2 ! ! D5 D(7,1,2,22) -178.7967 estimate D2E/DX2 ! ! D6 D(7,1,2,23) -62.4793 estimate D2E/DX2 ! ! D7 D(15,1,2,4) -178.6289 estimate D2E/DX2 ! ! D8 D(15,1,2,22) -56.9452 estimate D2E/DX2 ! ! D9 D(15,1,2,23) 59.3722 estimate D2E/DX2 ! ! D10 D(2,1,3,5) 57.513 estimate D2E/DX2 ! ! D11 D(2,1,3,13) -121.6115 estimate D2E/DX2 ! ! D12 D(7,1,3,5) -59.0785 estimate D2E/DX2 ! ! D13 D(7,1,3,13) 121.797 estimate D2E/DX2 ! ! D14 D(15,1,3,5) 179.9004 estimate D2E/DX2 ! ! D15 D(15,1,3,13) 0.7758 estimate D2E/DX2 ! ! D16 D(2,1,7,8) -59.3305 estimate D2E/DX2 ! ! D17 D(2,1,7,10) 56.9787 estimate D2E/DX2 ! ! D18 D(2,1,7,16) 173.0493 estimate D2E/DX2 ! ! D19 D(3,1,7,8) 55.9552 estimate D2E/DX2 ! ! D20 D(3,1,7,10) 172.2644 estimate D2E/DX2 ! ! D21 D(3,1,7,16) -71.6651 estimate D2E/DX2 ! ! D22 D(15,1,7,8) 178.7009 estimate D2E/DX2 ! ! D23 D(15,1,7,10) -64.99 estimate D2E/DX2 ! ! D24 D(15,1,7,16) 51.0806 estimate D2E/DX2 ! ! D25 D(1,2,4,6) -0.005 estimate D2E/DX2 ! ! D26 D(1,2,4,20) 121.0746 estimate D2E/DX2 ! ! D27 D(1,2,4,21) -121.0084 estimate D2E/DX2 ! ! D28 D(22,2,4,6) -121.0874 estimate D2E/DX2 ! ! D29 D(22,2,4,20) -0.0078 estimate D2E/DX2 ! ! D30 D(22,2,4,21) 117.9092 estimate D2E/DX2 ! ! D31 D(23,2,4,6) 120.9956 estimate D2E/DX2 ! ! D32 D(23,2,4,20) -117.9247 estimate D2E/DX2 ! ! D33 D(23,2,4,21) -0.0077 estimate D2E/DX2 ! ! D34 D(1,3,5,6) -0.0009 estimate D2E/DX2 ! ! D35 D(1,3,5,12) -179.0523 estimate D2E/DX2 ! ! D36 D(13,3,5,6) 179.0514 estimate D2E/DX2 ! ! D37 D(13,3,5,12) -0.0001 estimate D2E/DX2 ! ! D38 D(2,4,6,5) 54.7184 estimate D2E/DX2 ! ! D39 D(2,4,6,8) -59.5123 estimate D2E/DX2 ! ! D40 D(2,4,6,14) 178.6352 estimate D2E/DX2 ! ! D41 D(20,4,6,5) -66.9633 estimate D2E/DX2 ! ! D42 D(20,4,6,8) 178.8059 estimate D2E/DX2 ! ! D43 D(20,4,6,14) 56.9535 estimate D2E/DX2 ! ! D44 D(21,4,6,5) 176.7191 estimate D2E/DX2 ! ! D45 D(21,4,6,8) 62.4883 estimate D2E/DX2 ! ! D46 D(21,4,6,14) -59.3642 estimate D2E/DX2 ! ! D47 D(3,5,6,4) -57.5134 estimate D2E/DX2 ! ! D48 D(3,5,6,8) 59.0795 estimate D2E/DX2 ! ! D49 D(3,5,6,14) -179.8994 estimate D2E/DX2 ! ! D50 D(12,5,6,4) 121.6104 estimate D2E/DX2 ! ! D51 D(12,5,6,8) -121.7967 estimate D2E/DX2 ! ! D52 D(12,5,6,14) -0.7756 estimate D2E/DX2 ! ! D53 D(4,6,8,7) 59.3301 estimate D2E/DX2 ! ! D54 D(4,6,8,9) -56.9796 estimate D2E/DX2 ! ! D55 D(4,6,8,17) -173.0499 estimate D2E/DX2 ! ! D56 D(5,6,8,7) -55.9543 estimate D2E/DX2 ! ! D57 D(5,6,8,9) -172.264 estimate D2E/DX2 ! ! D58 D(5,6,8,17) 71.6657 estimate D2E/DX2 ! ! D59 D(14,6,8,7) -178.7002 estimate D2E/DX2 ! ! D60 D(14,6,8,9) 64.9902 estimate D2E/DX2 ! ! D61 D(14,6,8,17) -51.0802 estimate D2E/DX2 ! ! D62 D(1,7,8,6) -0.0008 estimate D2E/DX2 ! ! D63 D(1,7,8,9) 120.3805 estimate D2E/DX2 ! ! D64 D(1,7,8,17) -126.3032 estimate D2E/DX2 ! ! D65 D(10,7,8,6) -120.3817 estimate D2E/DX2 ! ! D66 D(10,7,8,9) -0.0004 estimate D2E/DX2 ! ! D67 D(10,7,8,17) 113.3159 estimate D2E/DX2 ! ! D68 D(16,7,8,6) 126.3019 estimate D2E/DX2 ! ! D69 D(16,7,8,9) -113.3168 estimate D2E/DX2 ! ! D70 D(16,7,8,17) -0.0005 estimate D2E/DX2 ! ! D71 D(1,7,10,11) -107.7397 estimate D2E/DX2 ! ! D72 D(8,7,10,11) 11.2571 estimate D2E/DX2 ! ! D73 D(16,7,10,11) 131.5251 estimate D2E/DX2 ! ! D74 D(6,8,9,11) 107.7409 estimate D2E/DX2 ! ! D75 D(7,8,9,11) -11.2564 estimate D2E/DX2 ! ! D76 D(17,8,9,11) -131.5242 estimate D2E/DX2 ! ! D77 D(8,9,11,10) 18.5005 estimate D2E/DX2 ! ! D78 D(8,9,11,18) -100.2727 estimate D2E/DX2 ! ! D79 D(8,9,11,19) 133.5512 estimate D2E/DX2 ! ! D80 D(7,10,11,9) -18.5009 estimate D2E/DX2 ! ! D81 D(7,10,11,18) 100.2724 estimate D2E/DX2 ! ! D82 D(7,10,11,19) -133.5515 estimate D2E/DX2 ! -------------------------------------------------------------------------------- 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.231440 -0.397733 0.000000 2 6 0 -1.330812 -0.928056 1.453765 3 6 0 -0.003204 -1.029087 -0.629630 4 6 0 -1.330722 -2.472214 1.453754 5 6 0 -0.003194 -2.371118 -0.629655 6 6 0 -1.231416 -3.002507 -0.000027 7 6 0 -2.442141 -0.921365 -0.821171 8 6 0 -2.442130 -2.478882 -0.821175 9 8 0 -3.699875 -2.857858 -0.222012 10 8 0 -3.699897 -0.542415 -0.222015 11 6 0 -4.318985 -1.700143 0.366177 12 1 0 0.777125 -3.008471 -1.013511 13 1 0 0.777108 -0.391711 -1.013462 14 1 0 -1.205862 -4.109270 -0.011135 15 1 0 -1.205901 0.709030 -0.011086 16 1 0 -2.480135 -0.469062 -1.830613 17 1 0 -2.480126 -2.931177 -1.830622 18 1 0 -4.142792 -1.700140 1.451054 19 1 0 -5.374087 -1.700153 0.057255 20 1 0 -0.483985 -2.859330 2.046322 21 1 0 -2.249328 -2.866992 1.923773 22 1 0 -0.484208 -0.540840 2.046449 23 1 0 -2.249533 -0.533397 1.923669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550661 0.000000 3 C 1.517763 2.472506 0.000000 4 C 2.535099 1.544158 2.861015 0.000000 5 C 2.408174 2.861055 1.342031 2.472477 0.000000 6 C 2.604774 2.535101 2.408172 1.550662 1.517766 7 C 1.553805 2.531883 2.448817 2.969119 2.843752 8 C 2.543871 2.969081 2.843757 2.531911 2.448816 9 O 3.492088 3.484942 4.144386 2.927422 3.750805 10 O 2.482640 2.927374 3.750805 3.485013 4.144386 11 C 3.370948 3.272330 4.479722 3.272405 4.479726 12 H 3.446374 3.854734 2.161999 3.289071 1.078175 13 H 2.249757 3.289103 1.078175 3.854685 2.161997 14 H 3.711642 3.504521 3.363993 2.200328 2.202306 15 H 1.107113 2.200328 2.202300 3.504518 3.363992 16 H 2.217086 3.509809 2.809124 4.015076 3.345946 17 H 3.365818 4.015048 3.345963 3.509829 2.809124 18 H 3.503968 2.916051 4.681426 2.916135 4.681435 19 H 4.342937 4.346774 5.456054 4.346848 5.456055 20 H 3.287185 2.190447 3.277447 1.103612 2.762311 21 H 3.291540 2.196372 3.865596 1.104810 3.436714 22 H 2.183298 1.103607 2.762453 2.190452 3.277625 23 H 2.180693 1.104814 3.436719 2.196371 3.865582 6 7 8 9 10 6 C 0.000000 7 C 2.543872 0.000000 8 C 1.553800 1.557517 0.000000 9 O 2.482638 2.385559 1.443794 0.000000 10 O 3.492095 1.443794 2.385555 2.315443 0.000000 11 C 3.370955 2.353473 2.353471 1.438599 1.438601 12 H 2.249761 3.841442 3.268189 4.548921 5.172197 13 H 3.446371 3.268191 3.841452 5.172200 4.548920 14 H 1.107114 3.513870 2.200611 2.798321 4.357423 15 H 3.711641 2.200617 3.513871 4.357417 2.798325 16 H 3.365812 1.106795 2.249397 3.127572 2.020096 17 H 2.217080 2.249395 1.106796 2.020096 3.127562 18 H 3.503984 2.943078 2.943079 2.082219 2.082221 19 H 4.342940 3.158235 3.158232 2.054570 2.054571 20 H 2.183277 3.976506 3.493081 3.935389 4.566786 21 H 2.180714 3.370068 2.778946 2.590089 3.480261 22 H 3.287277 3.493071 3.976523 4.566728 3.935300 23 H 3.291454 2.778806 3.369892 3.480023 2.589903 11 12 13 14 15 11 C 0.000000 12 H 5.439264 0.000000 13 H 5.439261 2.616760 0.000000 14 H 3.954465 2.479668 4.330944 0.000000 15 H 3.954457 4.330942 2.479660 4.818300 0.000000 16 H 3.118143 4.210225 3.359070 4.264433 2.514409 17 H 3.118136 3.359067 4.210251 2.514396 4.264442 18 H 1.099091 5.656094 5.656080 4.070315 4.070293 19 H 1.099397 6.379314 6.379315 4.814833 4.814832 20 H 4.344402 3.312887 4.128169 2.513282 4.181780 21 H 2.840972 4.219843 4.890162 2.525063 4.197660 22 H 4.344285 4.128380 3.313037 4.181881 2.513258 23 H 2.840723 4.890161 4.219878 4.197569 2.525088 16 17 18 19 20 16 H 0.000000 17 H 2.462115 0.000000 18 H 3.879345 3.879344 0.000000 19 H 3.668050 3.668039 1.859775 0.000000 20 H 4.972788 4.361242 3.883933 5.404921 0.000000 21 H 4.460802 3.762030 2.273810 3.822240 1.769608 22 H 4.361248 4.972834 3.883775 5.404796 2.318490 23 H 3.761908 4.460630 2.273562 3.821997 2.922699 21 22 23 21 H 0.000000 22 H 2.922615 0.000000 23 H 2.333595 1.769605 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 0.793001 1.302393 -0.029489 2 6 0 0.693629 0.772070 1.424276 3 6 0 2.021237 0.671039 -0.659119 4 6 0 0.693719 -0.772088 1.424265 5 6 0 2.021247 -0.670992 -0.659144 6 6 0 0.793025 -1.302381 -0.029516 7 6 0 -0.417700 0.778761 -0.850660 8 6 0 -0.417689 -0.778756 -0.850664 9 8 0 -1.675434 -1.157732 -0.251501 10 8 0 -1.675456 1.157711 -0.251504 11 6 0 -2.294544 -0.000017 0.336688 12 1 0 2.801566 -1.308345 -1.043000 13 1 0 2.801549 1.308415 -1.042951 14 1 0 0.818579 -2.409144 -0.040624 15 1 0 0.818540 2.409156 -0.040575 16 1 0 -0.455694 1.231064 -1.860102 17 1 0 -0.455685 -1.231051 -1.860111 18 1 0 -2.118351 -0.000014 1.421565 19 1 0 -3.349646 -0.000027 0.027766 20 1 0 1.540456 -1.159204 2.016833 21 1 0 -0.224887 -1.166866 1.894284 22 1 0 1.540233 1.159286 2.016960 23 1 0 -0.225092 1.166729 1.894180 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9948383 1.1848556 1.0821589 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 389.1768243615 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) = -0.113671599845 A.U. after 14 cycles NFock= 13 Conv=0.29D-08 -V/T= 0.9970 ********************************************************************** 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 -- -1.16228 -1.10534 -1.04689 -0.97066 -0.95942 Alpha occ. eigenvalues -- -0.94986 -0.85910 -0.80711 -0.77377 -0.76133 Alpha occ. eigenvalues -- -0.66503 -0.64970 -0.63611 -0.61520 -0.56586 Alpha occ. eigenvalues -- -0.56241 -0.55611 -0.51825 -0.51800 -0.50281 Alpha occ. eigenvalues -- -0.49214 -0.48782 -0.47040 -0.46949 -0.43645 Alpha occ. eigenvalues -- -0.41418 -0.41379 -0.38132 -0.38061 -0.35623 Alpha virt. eigenvalues -- 0.02852 0.05997 0.08033 0.11105 0.12194 Alpha virt. eigenvalues -- 0.12542 0.13407 0.13938 0.14476 0.14674 Alpha virt. eigenvalues -- 0.15436 0.16557 0.17454 0.18614 0.19248 Alpha virt. eigenvalues -- 0.19606 0.20204 0.20289 0.20507 0.20908 Alpha virt. eigenvalues -- 0.22151 0.22222 0.22338 0.22459 0.23382 Alpha virt. eigenvalues -- 0.23426 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.122134 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.256662 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.172509 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.256659 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.172512 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.122134 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 3.897376 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 3.897374 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.486809 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 6.486811 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 3.770483 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.853451 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.853451 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.860113 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.860113 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.862232 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.862233 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.888603 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.867802 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.866127 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.859144 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.866128 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.859141 Mulliken charges: 1 1 C -0.122134 2 C -0.256662 3 C -0.172509 4 C -0.256659 5 C -0.172512 6 C -0.122134 7 C 0.102624 8 C 0.102626 9 O -0.486809 10 O -0.486811 11 C 0.229517 12 H 0.146549 13 H 0.146549 14 H 0.139887 15 H 0.139887 16 H 0.137768 17 H 0.137767 18 H 0.111397 19 H 0.132198 20 H 0.133873 21 H 0.140856 22 H 0.133872 23 H 0.140859 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.017754 2 C 0.018069 3 C -0.025960 4 C 0.018070 5 C -0.025962 6 C 0.017753 7 C 0.240392 8 C 0.240393 9 O -0.486809 10 O -0.486811 11 C 0.473112 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6029 Y= 0.0000 Z= 0.4178 Tot= 1.6565 N-N= 3.891768243615D+02 E-N=-7.019065461475D+02 KE=-3.769905583127D+01 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 -0.000011002 -0.000017703 -0.000026729 2 6 -0.000007599 -0.000000240 0.000029319 3 6 0.000002223 0.000014166 0.000011800 4 6 -0.000005856 0.000000100 0.000029795 5 6 0.000001960 -0.000014353 0.000011794 6 6 -0.000009200 0.000017420 -0.000026448 7 6 0.000018645 0.000005192 0.000001929 8 6 0.000018281 -0.000005333 0.000001767 9 8 -0.000008529 0.000002034 0.000009606 10 8 -0.000009043 -0.000002248 0.000009987 11 6 0.000013463 0.000000323 -0.000007255 12 1 -0.000000658 0.000006193 -0.000005054 13 1 -0.000000517 -0.000005998 -0.000005159 14 1 -0.000000736 -0.000010249 0.000000008 15 1 -0.000000875 0.000010442 -0.000000016 16 1 -0.000002596 -0.000003393 -0.000002412 17 1 -0.000002705 0.000003510 -0.000002198 18 1 -0.000002320 0.000000011 -0.000001620 19 1 -0.000005801 0.000000051 -0.000000360 20 1 -0.000000168 0.000000859 -0.000006430 21 1 0.000005132 0.000001380 -0.000008186 22 1 0.000001569 -0.000000775 -0.000007702 23 1 0.000006331 -0.000001392 -0.000006434 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029795 RMS 0.000009942 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000015002 RMS 0.000003470 Search for a local minimum. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00363 0.00609 0.01171 0.01259 0.01617 Eigenvalues --- 0.01886 0.01898 0.02726 0.03110 0.03629 Eigenvalues --- 0.03937 0.04346 0.04367 0.04909 0.04954 Eigenvalues --- 0.05168 0.05229 0.05501 0.06857 0.07171 Eigenvalues --- 0.07701 0.07766 0.07851 0.07851 0.08373 Eigenvalues --- 0.08432 0.08736 0.09520 0.10108 0.10364 Eigenvalues --- 0.11509 0.11977 0.12057 0.15986 0.15998 Eigenvalues --- 0.16293 0.18921 0.20782 0.23748 0.24147 Eigenvalues --- 0.25431 0.25789 0.27142 0.27716 0.27806 Eigenvalues --- 0.29932 0.32908 0.32908 0.32942 0.32942 Eigenvalues --- 0.33155 0.33156 0.33286 0.33286 0.33749 Eigenvalues --- 0.33783 0.36134 0.36216 0.36216 0.36259 Eigenvalues --- 0.39150 0.39353 0.50945 RFO step: Lambda=-1.39577018D-08 EMin= 3.62582100D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00004492 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93032 0.00002 0.00000 0.00006 0.00006 2.93038 R2 2.86816 0.00000 0.00000 -0.00001 -0.00001 2.86814 R3 2.93627 -0.00001 0.00000 -0.00005 -0.00005 2.93622 R4 2.09214 0.00001 0.00000 0.00003 0.00003 2.09217 R5 2.91804 0.00000 0.00000 0.00001 0.00001 2.91805 R6 2.08552 0.00000 0.00000 -0.00001 -0.00001 2.08551 R7 2.08780 -0.00001 0.00000 -0.00003 -0.00003 2.08777 R8 2.53607 0.00000 0.00000 0.00001 0.00001 2.53608 R9 2.03746 0.00000 0.00000 -0.00001 -0.00001 2.03745 R10 2.93033 0.00001 0.00000 0.00006 0.00006 2.93038 R11 2.08552 0.00000 0.00000 -0.00001 -0.00001 2.08551 R12 2.08779 -0.00001 0.00000 -0.00002 -0.00002 2.08776 R13 2.86816 0.00000 0.00000 -0.00001 -0.00001 2.86815 R14 2.03746 0.00000 0.00000 -0.00001 -0.00001 2.03745 R15 2.93626 -0.00001 0.00000 -0.00005 -0.00005 2.93621 R16 2.09214 0.00001 0.00000 0.00003 0.00003 2.09217 R17 2.94328 0.00000 0.00000 -0.00001 -0.00001 2.94327 R18 2.72838 0.00001 0.00000 0.00002 0.00002 2.72840 R19 2.09154 0.00000 0.00000 0.00000 0.00000 2.09154 R20 2.72838 0.00001 0.00000 0.00002 0.00002 2.72840 R21 2.09154 0.00000 0.00000 0.00000 0.00000 2.09154 R22 2.71856 0.00000 0.00000 -0.00002 -0.00002 2.71854 R23 2.71856 -0.00001 0.00000 -0.00002 -0.00002 2.71854 R24 2.07698 0.00000 0.00000 -0.00001 -0.00001 2.07698 R25 2.07756 0.00001 0.00000 0.00002 0.00002 2.07758 A1 1.87393 0.00000 0.00000 -0.00003 -0.00003 1.87390 A2 1.90740 0.00000 0.00000 0.00003 0.00003 1.90742 A3 1.93131 0.00000 0.00000 -0.00001 -0.00001 1.93130 A4 1.84536 0.00000 0.00000 0.00003 0.00003 1.84539 A5 1.97471 0.00000 0.00000 0.00000 0.00000 1.97471 A6 1.92791 0.00000 0.00000 -0.00002 -0.00002 1.92790 A7 1.91983 0.00000 0.00000 -0.00002 -0.00002 1.91981 A8 1.91169 0.00000 0.00000 -0.00006 -0.00006 1.91163 A9 1.90696 0.00000 0.00000 -0.00001 -0.00001 1.90695 A10 1.92925 0.00000 0.00000 0.00000 0.00000 1.92925 A11 1.93614 0.00000 0.00000 0.00004 0.00004 1.93618 A12 1.85893 0.00000 0.00000 0.00004 0.00004 1.85897 A13 1.99983 0.00000 0.00000 -0.00001 -0.00001 1.99982 A14 2.07996 0.00001 0.00000 0.00004 0.00004 2.08001 A15 2.20328 -0.00001 0.00000 -0.00003 -0.00003 2.20325 A16 1.91983 0.00000 0.00000 -0.00002 -0.00002 1.91981 A17 1.92924 0.00000 0.00000 0.00001 0.00001 1.92924 A18 1.93615 0.00000 0.00000 0.00003 0.00003 1.93618 A19 1.91166 0.00000 0.00000 -0.00004 -0.00004 1.91162 A20 1.90699 0.00000 0.00000 -0.00003 -0.00003 1.90697 A21 1.85893 0.00000 0.00000 0.00004 0.00004 1.85897 A22 1.99982 0.00000 0.00000 -0.00001 -0.00001 1.99982 A23 2.20328 -0.00001 0.00000 -0.00003 -0.00003 2.20325 A24 2.07996 0.00001 0.00000 0.00004 0.00004 2.08001 A25 1.87390 0.00000 0.00000 -0.00001 -0.00001 1.87389 A26 1.90743 0.00000 0.00000 0.00000 0.00000 1.90744 A27 1.93131 0.00000 0.00000 -0.00001 -0.00001 1.93130 A28 1.84536 0.00000 0.00000 0.00003 0.00003 1.84539 A29 1.97472 0.00000 0.00000 0.00000 0.00000 1.97472 A30 1.92791 0.00000 0.00000 -0.00002 -0.00002 1.92789 A31 1.91452 0.00000 0.00000 0.00000 0.00000 1.91452 A32 1.95090 0.00000 0.00000 -0.00001 -0.00001 1.95089 A33 1.95092 0.00000 0.00000 0.00003 0.00003 1.95095 A34 1.83638 0.00000 0.00000 0.00000 0.00000 1.83638 A35 1.99178 0.00000 0.00000 -0.00003 -0.00003 1.99175 A36 1.81452 0.00000 0.00000 0.00000 0.00000 1.81452 A37 1.91453 0.00000 0.00000 0.00000 0.00000 1.91452 A38 1.95090 0.00000 0.00000 -0.00002 -0.00002 1.95088 A39 1.95091 0.00000 0.00000 0.00004 0.00004 1.95095 A40 1.83639 0.00000 0.00000 0.00000 0.00000 1.83639 A41 1.99178 0.00000 0.00000 -0.00003 -0.00003 1.99175 A42 1.81452 0.00000 0.00000 0.00000 0.00000 1.81452 A43 1.91064 0.00000 0.00000 0.00000 0.00000 1.91064 A44 1.91064 0.00000 0.00000 0.00000 0.00000 1.91064 A45 1.87053 0.00000 0.00000 0.00002 0.00002 1.87054 A46 1.91196 0.00000 0.00000 0.00000 0.00000 1.91196 A47 1.87352 0.00000 0.00000 0.00000 0.00000 1.87353 A48 1.91196 0.00000 0.00000 0.00000 0.00000 1.91196 A49 1.87352 0.00000 0.00000 0.00000 0.00000 1.87352 A50 2.01663 0.00000 0.00000 -0.00002 -0.00002 2.01661 D1 -0.95489 0.00000 0.00000 -0.00009 -0.00009 -0.95498 D2 1.16889 0.00000 0.00000 -0.00013 -0.00013 1.16876 D3 -3.08417 0.00000 0.00000 -0.00012 -0.00012 -3.08429 D4 1.03881 0.00000 0.00000 -0.00005 -0.00005 1.03876 D5 -3.12059 0.00000 0.00000 -0.00010 -0.00010 -3.12069 D6 -1.09047 0.00000 0.00000 -0.00008 -0.00008 -1.09055 D7 -3.11766 0.00000 0.00000 -0.00006 -0.00006 -3.11772 D8 -0.99388 0.00000 0.00000 -0.00011 -0.00011 -0.99399 D9 1.03624 0.00000 0.00000 -0.00009 -0.00009 1.03615 D10 1.00379 0.00000 0.00000 0.00004 0.00004 1.00383 D11 -2.12252 0.00000 0.00000 -0.00013 -0.00013 -2.12265 D12 -1.03111 0.00000 0.00000 0.00000 0.00000 -1.03111 D13 2.12576 0.00000 0.00000 -0.00016 -0.00016 2.12560 D14 3.13985 0.00000 0.00000 0.00000 0.00000 3.13986 D15 0.01354 0.00000 0.00000 -0.00016 -0.00016 0.01338 D16 -1.03551 0.00000 0.00000 -0.00002 -0.00002 -1.03553 D17 0.99447 0.00000 0.00000 -0.00002 -0.00002 0.99444 D18 3.02028 0.00000 0.00000 -0.00001 -0.00001 3.02027 D19 0.97660 0.00000 0.00000 -0.00002 -0.00002 0.97658 D20 3.00658 0.00000 0.00000 -0.00003 -0.00003 3.00655 D21 -1.25079 0.00000 0.00000 -0.00001 -0.00001 -1.25080 D22 3.11892 0.00000 0.00000 -0.00001 -0.00001 3.11890 D23 -1.13429 0.00000 0.00000 -0.00002 -0.00002 -1.13431 D24 0.89152 0.00000 0.00000 0.00000 0.00000 0.89152 D25 -0.00009 0.00000 0.00000 0.00007 0.00007 -0.00001 D26 2.11315 0.00000 0.00000 0.00002 0.00002 2.11317 D27 -2.11199 0.00000 0.00000 0.00010 0.00010 -2.11190 D28 -2.11337 0.00000 0.00000 0.00015 0.00015 -2.11322 D29 -0.00014 0.00000 0.00000 0.00010 0.00010 -0.00004 D30 2.05790 0.00001 0.00000 0.00018 0.00018 2.05808 D31 2.11177 0.00000 0.00000 0.00008 0.00008 2.11185 D32 -2.05818 0.00000 0.00000 0.00002 0.00002 -2.05815 D33 -0.00013 0.00000 0.00000 0.00010 0.00010 -0.00003 D34 -0.00002 0.00000 0.00000 0.00003 0.00003 0.00001 D35 -3.12505 0.00000 0.00000 -0.00019 -0.00019 -3.12524 D36 3.12504 0.00000 0.00000 0.00021 0.00021 3.12524 D37 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D38 0.95502 0.00000 0.00000 -0.00002 -0.00002 0.95500 D39 -1.03869 0.00000 0.00000 -0.00005 -0.00005 -1.03874 D40 3.11777 0.00000 0.00000 -0.00003 -0.00003 3.11774 D41 -1.16873 0.00000 0.00000 0.00001 0.00001 -1.16872 D42 3.12075 0.00000 0.00000 -0.00003 -0.00003 3.12072 D43 0.99403 0.00000 0.00000 0.00000 0.00000 0.99402 D44 3.08433 0.00000 0.00000 -0.00001 -0.00001 3.08432 D45 1.09063 0.00000 0.00000 -0.00004 -0.00004 1.09058 D46 -1.03610 0.00000 0.00000 -0.00002 -0.00002 -1.03612 D47 -1.00380 0.00000 0.00000 -0.00005 -0.00005 -1.00385 D48 1.03113 0.00000 0.00000 -0.00003 -0.00003 1.03110 D49 -3.13984 0.00000 0.00000 -0.00003 -0.00003 -3.13987 D50 2.12250 0.00000 0.00000 0.00015 0.00015 2.12265 D51 -2.12575 0.00000 0.00000 0.00016 0.00016 -2.12559 D52 -0.01354 0.00000 0.00000 0.00016 0.00016 -0.01337 D53 1.03551 0.00000 0.00000 0.00001 0.00001 1.03551 D54 -0.99448 0.00000 0.00000 0.00002 0.00002 -0.99446 D55 -3.02029 0.00000 0.00000 0.00000 0.00000 -3.02029 D56 -0.97659 0.00000 0.00000 0.00000 0.00000 -0.97659 D57 -3.00657 0.00000 0.00000 0.00001 0.00001 -3.00656 D58 1.25080 0.00000 0.00000 -0.00001 -0.00001 1.25079 D59 -3.11891 0.00000 0.00000 -0.00001 -0.00001 -3.11892 D60 1.13429 0.00000 0.00000 0.00000 0.00000 1.13429 D61 -0.89152 0.00000 0.00000 -0.00002 -0.00002 -0.89153 D62 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 D63 2.10104 0.00000 0.00000 0.00000 0.00000 2.10104 D64 -2.20441 0.00000 0.00000 -0.00001 -0.00001 -2.20442 D65 -2.10106 0.00000 0.00000 0.00003 0.00003 -2.10102 D66 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D67 1.97774 0.00000 0.00000 0.00000 0.00000 1.97773 D68 2.20438 0.00000 0.00000 0.00005 0.00005 2.20443 D69 -1.97775 0.00000 0.00000 0.00003 0.00003 -1.97772 D70 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 D71 -1.88041 0.00000 0.00000 -0.00005 -0.00005 -1.88046 D72 0.19647 0.00000 0.00000 -0.00005 -0.00005 0.19642 D73 2.29555 0.00000 0.00000 -0.00008 -0.00008 2.29546 D74 1.88043 0.00000 0.00000 0.00002 0.00002 1.88045 D75 -0.19646 0.00000 0.00000 0.00003 0.00003 -0.19643 D76 -2.29553 0.00000 0.00000 0.00006 0.00006 -2.29547 D77 0.32290 0.00000 0.00000 -0.00006 -0.00006 0.32284 D78 -1.75009 0.00000 0.00000 -0.00006 -0.00006 -1.75015 D79 2.33091 0.00000 0.00000 -0.00004 -0.00004 2.33086 D80 -0.32290 0.00000 0.00000 0.00007 0.00007 -0.32283 D81 1.75008 0.00000 0.00000 0.00007 0.00007 1.75016 D82 -2.33091 0.00000 0.00000 0.00005 0.00005 -2.33086 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000197 0.001800 YES RMS Displacement 0.000045 0.001200 YES Predicted change in Energy=-6.978857D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5507 -DE/DX = 0.0 ! ! R2 R(1,3) 1.5178 -DE/DX = 0.0 ! ! R3 R(1,7) 1.5538 -DE/DX = 0.0 ! ! R4 R(1,15) 1.1071 -DE/DX = 0.0 ! ! R5 R(2,4) 1.5442 -DE/DX = 0.0 ! ! R6 R(2,22) 1.1036 -DE/DX = 0.0 ! ! R7 R(2,23) 1.1048 -DE/DX = 0.0 ! ! R8 R(3,5) 1.342 -DE/DX = 0.0 ! ! R9 R(3,13) 1.0782 -DE/DX = 0.0 ! ! R10 R(4,6) 1.5507 -DE/DX = 0.0 ! ! R11 R(4,20) 1.1036 -DE/DX = 0.0 ! ! R12 R(4,21) 1.1048 -DE/DX = 0.0 ! ! R13 R(5,6) 1.5178 -DE/DX = 0.0 ! ! R14 R(5,12) 1.0782 -DE/DX = 0.0 ! ! R15 R(6,8) 1.5538 -DE/DX = 0.0 ! ! R16 R(6,14) 1.1071 -DE/DX = 0.0 ! ! R17 R(7,8) 1.5575 -DE/DX = 0.0 ! ! R18 R(7,10) 1.4438 -DE/DX = 0.0 ! ! R19 R(7,16) 1.1068 -DE/DX = 0.0 ! ! R20 R(8,9) 1.4438 -DE/DX = 0.0 ! ! R21 R(8,17) 1.1068 -DE/DX = 0.0 ! ! R22 R(9,11) 1.4386 -DE/DX = 0.0 ! ! R23 R(10,11) 1.4386 -DE/DX = 0.0 ! ! R24 R(11,18) 1.0991 -DE/DX = 0.0 ! ! R25 R(11,19) 1.0994 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.3684 -DE/DX = 0.0 ! ! A2 A(2,1,7) 109.2858 -DE/DX = 0.0 ! ! A3 A(2,1,15) 110.656 -DE/DX = 0.0 ! ! A4 A(3,1,7) 105.7312 -DE/DX = 0.0 ! ! A5 A(3,1,15) 113.1428 -DE/DX = 0.0 ! ! A6 A(7,1,15) 110.4614 -DE/DX = 0.0 ! ! A7 A(1,2,4) 109.998 -DE/DX = 0.0 ! ! A8 A(1,2,22) 109.5318 -DE/DX = 0.0 ! ! A9 A(1,2,23) 109.2608 -DE/DX = 0.0 ! ! A10 A(4,2,22) 110.5377 -DE/DX = 0.0 ! ! A11 A(4,2,23) 110.9326 -DE/DX = 0.0 ! ! A12 A(22,2,23) 106.5086 -DE/DX = 0.0 ! ! A13 A(1,3,5) 114.5817 -DE/DX = 0.0 ! ! A14 A(1,3,13) 119.1731 -DE/DX = 0.0 ! ! A15 A(5,3,13) 126.2386 -DE/DX = 0.0 ! ! A16 A(2,4,6) 109.9981 -DE/DX = 0.0 ! ! A17 A(2,4,20) 110.537 -DE/DX = 0.0 ! ! A18 A(2,4,21) 110.933 -DE/DX = 0.0 ! ! A19 A(6,4,20) 109.5298 -DE/DX = 0.0 ! ! A20 A(6,4,21) 109.2627 -DE/DX = 0.0 ! ! A21 A(20,4,21) 106.5088 -DE/DX = 0.0 ! ! A22 A(3,5,6) 114.5814 -DE/DX = 0.0 ! ! A23 A(3,5,12) 126.2388 -DE/DX = 0.0 ! ! A24 A(6,5,12) 119.1732 -DE/DX = 0.0 ! ! A25 A(4,6,5) 107.3665 -DE/DX = 0.0 ! ! A26 A(4,6,8) 109.2878 -DE/DX = 0.0 ! ! A27 A(4,6,14) 110.6559 -DE/DX = 0.0 ! ! A28 A(5,6,8) 105.7313 -DE/DX = 0.0 ! ! A29 A(5,6,14) 113.143 -DE/DX = 0.0 ! ! A30 A(8,6,14) 110.4612 -DE/DX = 0.0 ! ! A31 A(1,7,8) 109.6939 -DE/DX = 0.0 ! ! A32 A(1,7,10) 111.7783 -DE/DX = 0.0 ! ! A33 A(1,7,16) 111.7794 -DE/DX = 0.0 ! ! A34 A(8,7,10) 105.217 -DE/DX = 0.0 ! ! A35 A(8,7,16) 114.1206 -DE/DX = 0.0 ! ! A36 A(10,7,16) 103.9645 -DE/DX = 0.0 ! ! A37 A(6,8,7) 109.6942 -DE/DX = 0.0 ! ! A38 A(6,8,9) 111.7783 -DE/DX = 0.0 ! ! A39 A(6,8,17) 111.7791 -DE/DX = 0.0 ! ! A40 A(7,8,9) 105.2172 -DE/DX = 0.0 ! ! A41 A(7,8,17) 114.1203 -DE/DX = 0.0 ! ! A42 A(9,8,17) 103.9644 -DE/DX = 0.0 ! ! A43 A(8,9,11) 109.4715 -DE/DX = 0.0 ! ! A44 A(7,10,11) 109.4716 -DE/DX = 0.0 ! ! A45 A(9,11,10) 107.1733 -DE/DX = 0.0 ! ! A46 A(9,11,18) 109.5474 -DE/DX = 0.0 ! ! A47 A(9,11,19) 107.3449 -DE/DX = 0.0 ! ! A48 A(10,11,18) 109.5474 -DE/DX = 0.0 ! ! A49 A(10,11,19) 107.3448 -DE/DX = 0.0 ! ! A50 A(18,11,19) 115.5442 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) -54.7111 -DE/DX = 0.0 ! ! D2 D(3,1,2,22) 66.9726 -DE/DX = 0.0 ! ! D3 D(3,1,2,23) -176.71 -DE/DX = 0.0 ! ! D4 D(7,1,2,4) 59.5196 -DE/DX = 0.0 ! ! D5 D(7,1,2,22) -178.7967 -DE/DX = 0.0 ! ! D6 D(7,1,2,23) -62.4793 -DE/DX = 0.0 ! ! D7 D(15,1,2,4) -178.6289 -DE/DX = 0.0 ! ! D8 D(15,1,2,22) -56.9452 -DE/DX = 0.0 ! ! D9 D(15,1,2,23) 59.3722 -DE/DX = 0.0 ! ! D10 D(2,1,3,5) 57.513 -DE/DX = 0.0 ! ! D11 D(2,1,3,13) -121.6115 -DE/DX = 0.0 ! ! D12 D(7,1,3,5) -59.0785 -DE/DX = 0.0 ! ! D13 D(7,1,3,13) 121.797 -DE/DX = 0.0 ! ! D14 D(15,1,3,5) 179.9004 -DE/DX = 0.0 ! ! D15 D(15,1,3,13) 0.7758 -DE/DX = 0.0 ! ! D16 D(2,1,7,8) -59.3305 -DE/DX = 0.0 ! ! D17 D(2,1,7,10) 56.9787 -DE/DX = 0.0 ! ! D18 D(2,1,7,16) 173.0493 -DE/DX = 0.0 ! ! D19 D(3,1,7,8) 55.9552 -DE/DX = 0.0 ! ! D20 D(3,1,7,10) 172.2644 -DE/DX = 0.0 ! ! D21 D(3,1,7,16) -71.6651 -DE/DX = 0.0 ! ! D22 D(15,1,7,8) 178.7009 -DE/DX = 0.0 ! ! D23 D(15,1,7,10) -64.99 -DE/DX = 0.0 ! ! D24 D(15,1,7,16) 51.0806 -DE/DX = 0.0 ! ! D25 D(1,2,4,6) -0.005 -DE/DX = 0.0 ! ! D26 D(1,2,4,20) 121.0746 -DE/DX = 0.0 ! ! D27 D(1,2,4,21) -121.0084 -DE/DX = 0.0 ! ! D28 D(22,2,4,6) -121.0874 -DE/DX = 0.0 ! ! D29 D(22,2,4,20) -0.0078 -DE/DX = 0.0 ! ! D30 D(22,2,4,21) 117.9092 -DE/DX = 0.0 ! ! D31 D(23,2,4,6) 120.9956 -DE/DX = 0.0 ! ! D32 D(23,2,4,20) -117.9247 -DE/DX = 0.0 ! ! D33 D(23,2,4,21) -0.0077 -DE/DX = 0.0 ! ! D34 D(1,3,5,6) -0.0009 -DE/DX = 0.0 ! ! D35 D(1,3,5,12) -179.0523 -DE/DX = 0.0 ! ! D36 D(13,3,5,6) 179.0514 -DE/DX = 0.0 ! ! D37 D(13,3,5,12) -0.0001 -DE/DX = 0.0 ! ! D38 D(2,4,6,5) 54.7184 -DE/DX = 0.0 ! ! D39 D(2,4,6,8) -59.5123 -DE/DX = 0.0 ! ! D40 D(2,4,6,14) 178.6352 -DE/DX = 0.0 ! ! D41 D(20,4,6,5) -66.9633 -DE/DX = 0.0 ! ! D42 D(20,4,6,8) 178.8059 -DE/DX = 0.0 ! ! D43 D(20,4,6,14) 56.9535 -DE/DX = 0.0 ! ! D44 D(21,4,6,5) 176.7191 -DE/DX = 0.0 ! ! D45 D(21,4,6,8) 62.4883 -DE/DX = 0.0 ! ! D46 D(21,4,6,14) -59.3642 -DE/DX = 0.0 ! ! D47 D(3,5,6,4) -57.5134 -DE/DX = 0.0 ! ! D48 D(3,5,6,8) 59.0795 -DE/DX = 0.0 ! ! D49 D(3,5,6,14) -179.8994 -DE/DX = 0.0 ! ! D50 D(12,5,6,4) 121.6104 -DE/DX = 0.0 ! ! D51 D(12,5,6,8) -121.7967 -DE/DX = 0.0 ! ! D52 D(12,5,6,14) -0.7756 -DE/DX = 0.0 ! ! D53 D(4,6,8,7) 59.3301 -DE/DX = 0.0 ! ! D54 D(4,6,8,9) -56.9796 -DE/DX = 0.0 ! ! D55 D(4,6,8,17) -173.0499 -DE/DX = 0.0 ! ! D56 D(5,6,8,7) -55.9543 -DE/DX = 0.0 ! ! D57 D(5,6,8,9) -172.264 -DE/DX = 0.0 ! ! D58 D(5,6,8,17) 71.6657 -DE/DX = 0.0 ! ! D59 D(14,6,8,7) -178.7002 -DE/DX = 0.0 ! ! D60 D(14,6,8,9) 64.9902 -DE/DX = 0.0 ! ! D61 D(14,6,8,17) -51.0802 -DE/DX = 0.0 ! ! D62 D(1,7,8,6) -0.0008 -DE/DX = 0.0 ! ! D63 D(1,7,8,9) 120.3805 -DE/DX = 0.0 ! ! D64 D(1,7,8,17) -126.3032 -DE/DX = 0.0 ! ! D65 D(10,7,8,6) -120.3817 -DE/DX = 0.0 ! ! D66 D(10,7,8,9) -0.0004 -DE/DX = 0.0 ! ! D67 D(10,7,8,17) 113.3159 -DE/DX = 0.0 ! ! D68 D(16,7,8,6) 126.3019 -DE/DX = 0.0 ! ! D69 D(16,7,8,9) -113.3168 -DE/DX = 0.0 ! ! D70 D(16,7,8,17) -0.0005 -DE/DX = 0.0 ! ! D71 D(1,7,10,11) -107.7397 -DE/DX = 0.0 ! ! D72 D(8,7,10,11) 11.2571 -DE/DX = 0.0 ! ! D73 D(16,7,10,11) 131.5251 -DE/DX = 0.0 ! ! D74 D(6,8,9,11) 107.7409 -DE/DX = 0.0 ! ! D75 D(7,8,9,11) -11.2564 -DE/DX = 0.0 ! ! D76 D(17,8,9,11) -131.5242 -DE/DX = 0.0 ! ! D77 D(8,9,11,10) 18.5005 -DE/DX = 0.0 ! ! D78 D(8,9,11,18) -100.2727 -DE/DX = 0.0 ! ! D79 D(8,9,11,19) 133.5512 -DE/DX = 0.0 ! ! D80 D(7,10,11,9) -18.5009 -DE/DX = 0.0 ! ! D81 D(7,10,11,18) 100.2724 -DE/DX = 0.0 ! ! D82 D(7,10,11,19) -133.5515 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.231440 -0.397733 0.000000 2 6 0 -1.330812 -0.928056 1.453765 3 6 0 -0.003204 -1.029087 -0.629630 4 6 0 -1.330722 -2.472214 1.453754 5 6 0 -0.003194 -2.371118 -0.629655 6 6 0 -1.231416 -3.002507 -0.000027 7 6 0 -2.442141 -0.921365 -0.821171 8 6 0 -2.442130 -2.478882 -0.821175 9 8 0 -3.699875 -2.857858 -0.222012 10 8 0 -3.699897 -0.542415 -0.222015 11 6 0 -4.318985 -1.700143 0.366177 12 1 0 0.777125 -3.008471 -1.013511 13 1 0 0.777108 -0.391711 -1.013462 14 1 0 -1.205862 -4.109270 -0.011135 15 1 0 -1.205901 0.709030 -0.011086 16 1 0 -2.480135 -0.469062 -1.830613 17 1 0 -2.480126 -2.931177 -1.830622 18 1 0 -4.142792 -1.700140 1.451054 19 1 0 -5.374087 -1.700153 0.057255 20 1 0 -0.483985 -2.859330 2.046322 21 1 0 -2.249328 -2.866992 1.923773 22 1 0 -0.484208 -0.540840 2.046449 23 1 0 -2.249533 -0.533397 1.923669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550661 0.000000 3 C 1.517763 2.472506 0.000000 4 C 2.535099 1.544158 2.861015 0.000000 5 C 2.408174 2.861055 1.342031 2.472477 0.000000 6 C 2.604774 2.535101 2.408172 1.550662 1.517766 7 C 1.553805 2.531883 2.448817 2.969119 2.843752 8 C 2.543871 2.969081 2.843757 2.531911 2.448816 9 O 3.492088 3.484942 4.144386 2.927422 3.750805 10 O 2.482640 2.927374 3.750805 3.485013 4.144386 11 C 3.370948 3.272330 4.479722 3.272405 4.479726 12 H 3.446374 3.854734 2.161999 3.289071 1.078175 13 H 2.249757 3.289103 1.078175 3.854685 2.161997 14 H 3.711642 3.504521 3.363993 2.200328 2.202306 15 H 1.107113 2.200328 2.202300 3.504518 3.363992 16 H 2.217086 3.509809 2.809124 4.015076 3.345946 17 H 3.365818 4.015048 3.345963 3.509829 2.809124 18 H 3.503968 2.916051 4.681426 2.916135 4.681435 19 H 4.342937 4.346774 5.456054 4.346848 5.456055 20 H 3.287185 2.190447 3.277447 1.103612 2.762311 21 H 3.291540 2.196372 3.865596 1.104810 3.436714 22 H 2.183298 1.103607 2.762453 2.190452 3.277625 23 H 2.180693 1.104814 3.436719 2.196371 3.865582 6 7 8 9 10 6 C 0.000000 7 C 2.543872 0.000000 8 C 1.553800 1.557517 0.000000 9 O 2.482638 2.385559 1.443794 0.000000 10 O 3.492095 1.443794 2.385555 2.315443 0.000000 11 C 3.370955 2.353473 2.353471 1.438599 1.438601 12 H 2.249761 3.841442 3.268189 4.548921 5.172197 13 H 3.446371 3.268191 3.841452 5.172200 4.548920 14 H 1.107114 3.513870 2.200611 2.798321 4.357423 15 H 3.711641 2.200617 3.513871 4.357417 2.798325 16 H 3.365812 1.106795 2.249397 3.127572 2.020096 17 H 2.217080 2.249395 1.106796 2.020096 3.127562 18 H 3.503984 2.943078 2.943079 2.082219 2.082221 19 H 4.342940 3.158235 3.158232 2.054570 2.054571 20 H 2.183277 3.976506 3.493081 3.935389 4.566786 21 H 2.180714 3.370068 2.778946 2.590089 3.480261 22 H 3.287277 3.493071 3.976523 4.566728 3.935300 23 H 3.291454 2.778806 3.369892 3.480023 2.589903 11 12 13 14 15 11 C 0.000000 12 H 5.439264 0.000000 13 H 5.439261 2.616760 0.000000 14 H 3.954465 2.479668 4.330944 0.000000 15 H 3.954457 4.330942 2.479660 4.818300 0.000000 16 H 3.118143 4.210225 3.359070 4.264433 2.514409 17 H 3.118136 3.359067 4.210251 2.514396 4.264442 18 H 1.099091 5.656094 5.656080 4.070315 4.070293 19 H 1.099397 6.379314 6.379315 4.814833 4.814832 20 H 4.344402 3.312887 4.128169 2.513282 4.181780 21 H 2.840972 4.219843 4.890162 2.525063 4.197660 22 H 4.344285 4.128380 3.313037 4.181881 2.513258 23 H 2.840723 4.890161 4.219878 4.197569 2.525088 16 17 18 19 20 16 H 0.000000 17 H 2.462115 0.000000 18 H 3.879345 3.879344 0.000000 19 H 3.668050 3.668039 1.859775 0.000000 20 H 4.972788 4.361242 3.883933 5.404921 0.000000 21 H 4.460802 3.762030 2.273810 3.822240 1.769608 22 H 4.361248 4.972834 3.883775 5.404796 2.318490 23 H 3.761908 4.460630 2.273562 3.821997 2.922699 21 22 23 21 H 0.000000 22 H 2.922615 0.000000 23 H 2.333595 1.769605 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 0.793001 1.302393 -0.029489 2 6 0 0.693629 0.772070 1.424276 3 6 0 2.021237 0.671039 -0.659119 4 6 0 0.693719 -0.772088 1.424265 5 6 0 2.021247 -0.670992 -0.659144 6 6 0 0.793025 -1.302381 -0.029516 7 6 0 -0.417700 0.778761 -0.850660 8 6 0 -0.417689 -0.778756 -0.850664 9 8 0 -1.675434 -1.157732 -0.251501 10 8 0 -1.675456 1.157711 -0.251504 11 6 0 -2.294544 -0.000017 0.336688 12 1 0 2.801566 -1.308345 -1.043000 13 1 0 2.801549 1.308415 -1.042951 14 1 0 0.818579 -2.409144 -0.040624 15 1 0 0.818540 2.409156 -0.040575 16 1 0 -0.455694 1.231064 -1.860102 17 1 0 -0.455685 -1.231051 -1.860111 18 1 0 -2.118351 -0.000014 1.421565 19 1 0 -3.349646 -0.000027 0.027766 20 1 0 1.540456 -1.159204 2.016833 21 1 0 -0.224887 -1.166866 1.894284 22 1 0 1.540233 1.159286 2.016960 23 1 0 -0.225092 1.166729 1.894180 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9948383 1.1848556 1.0821589 1|1| IMPERIAL COLLEGE-CHWS-135|FOpt|RPM6|ZDO|C9H12O2|YF2715|18-Dec-201 7|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title C ard Required||0,1|C,-1.23144041,-0.39773347,0.|C,-1.33081241,-0.928056 47,1.453765|C,-0.00320441,-1.02908747,-0.62963|C,-1.33072241,-2.472214 47,1.453754|C,-0.00319441,-2.37111847,-0.629655|C,-1.23141641,-3.00250 747,-0.000027|C,-2.44214141,-0.92136547,-0.821171|C,-2.44213041,-2.478 88247,-0.821175|O,-3.69987541,-2.85785847,-0.222012|O,-3.69989741,-0.5 4241547,-0.222015|C,-4.31898541,-1.70014347,0.366177|H,0.77712459,-3.0 0847147,-1.013511|H,0.77710759,-0.39171147,-1.013462|H,-1.20586241,-4. 10927047,-0.011135|H,-1.20590141,0.70902953,-0.011086|H,-2.48013541,-0 .46906247,-1.830613|H,-2.48012641,-2.93117747,-1.830622|H,-4.14279241, -1.70014047,1.451054|H,-5.37408741,-1.70015347,0.057255|H,-0.48398541, -2.85933047,2.046322|H,-2.24932841,-2.86699247,1.923773|H,-0.48420841, -0.54084047,2.046449|H,-2.24953341,-0.53339747,1.923669||Version=EM64W -G09RevD.01|State=1-A|HF=-0.1136716|RMSD=2.871e-009|RMSF=9.942e-006|Di pole=0.6306341,0.0000025,0.1643744|PG=C01 [X(C9H12O2)]||@ CHEMISTRY BEGAN BY SAYING IT WOULD CHANGE THE BASER METALS INTO GOLD. BY NOT DOING THAT IT HAS DONE MUCH GREATER THINGS. -- RALPH WALDO EMERSON Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 18 15:58:27 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 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; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\EXERCUSE 2\exo3.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.23144041,-0.39773347,0. C,0,-1.33081241,-0.92805647,1.453765 C,0,-0.00320441,-1.02908747,-0.62963 C,0,-1.33072241,-2.47221447,1.453754 C,0,-0.00319441,-2.37111847,-0.629655 C,0,-1.23141641,-3.00250747,-0.000027 C,0,-2.44214141,-0.92136547,-0.821171 C,0,-2.44213041,-2.47888247,-0.821175 O,0,-3.69987541,-2.85785847,-0.222012 O,0,-3.69989741,-0.54241547,-0.222015 C,0,-4.31898541,-1.70014347,0.366177 H,0,0.77712459,-3.00847147,-1.013511 H,0,0.77710759,-0.39171147,-1.013462 H,0,-1.20586241,-4.10927047,-0.011135 H,0,-1.20590141,0.70902953,-0.011086 H,0,-2.48013541,-0.46906247,-1.830613 H,0,-2.48012641,-2.93117747,-1.830622 H,0,-4.14279241,-1.70014047,1.451054 H,0,-5.37408741,-1.70015347,0.057255 H,0,-0.48398541,-2.85933047,2.046322 H,0,-2.24932841,-2.86699247,1.923773 H,0,-0.48420841,-0.54084047,2.046449 H,0,-2.24953341,-0.53339747,1.923669 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5507 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.5178 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.5538 calculate D2E/DX2 analytically ! ! R4 R(1,15) 1.1071 calculate D2E/DX2 analytically ! ! R5 R(2,4) 1.5442 calculate D2E/DX2 analytically ! ! R6 R(2,22) 1.1036 calculate D2E/DX2 analytically ! ! R7 R(2,23) 1.1048 calculate D2E/DX2 analytically ! ! R8 R(3,5) 1.342 calculate D2E/DX2 analytically ! ! R9 R(3,13) 1.0782 calculate D2E/DX2 analytically ! ! R10 R(4,6) 1.5507 calculate D2E/DX2 analytically ! ! R11 R(4,20) 1.1036 calculate D2E/DX2 analytically ! ! R12 R(4,21) 1.1048 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.5178 calculate D2E/DX2 analytically ! ! R14 R(5,12) 1.0782 calculate D2E/DX2 analytically ! ! R15 R(6,8) 1.5538 calculate D2E/DX2 analytically ! ! R16 R(6,14) 1.1071 calculate D2E/DX2 analytically ! ! R17 R(7,8) 1.5575 calculate D2E/DX2 analytically ! ! R18 R(7,10) 1.4438 calculate D2E/DX2 analytically ! ! R19 R(7,16) 1.1068 calculate D2E/DX2 analytically ! ! R20 R(8,9) 1.4438 calculate D2E/DX2 analytically ! ! R21 R(8,17) 1.1068 calculate D2E/DX2 analytically ! ! R22 R(9,11) 1.4386 calculate D2E/DX2 analytically ! ! R23 R(10,11) 1.4386 calculate D2E/DX2 analytically ! ! R24 R(11,18) 1.0991 calculate D2E/DX2 analytically ! ! R25 R(11,19) 1.0994 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 107.3684 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 109.2858 calculate D2E/DX2 analytically ! ! A3 A(2,1,15) 110.656 calculate D2E/DX2 analytically ! ! A4 A(3,1,7) 105.7312 calculate D2E/DX2 analytically ! ! A5 A(3,1,15) 113.1428 calculate D2E/DX2 analytically ! ! A6 A(7,1,15) 110.4614 calculate D2E/DX2 analytically ! ! A7 A(1,2,4) 109.998 calculate D2E/DX2 analytically ! ! A8 A(1,2,22) 109.5318 calculate D2E/DX2 analytically ! ! A9 A(1,2,23) 109.2608 calculate D2E/DX2 analytically ! ! A10 A(4,2,22) 110.5377 calculate D2E/DX2 analytically ! ! A11 A(4,2,23) 110.9326 calculate D2E/DX2 analytically ! ! A12 A(22,2,23) 106.5086 calculate D2E/DX2 analytically ! ! A13 A(1,3,5) 114.5817 calculate D2E/DX2 analytically ! ! A14 A(1,3,13) 119.1731 calculate D2E/DX2 analytically ! ! A15 A(5,3,13) 126.2386 calculate D2E/DX2 analytically ! ! A16 A(2,4,6) 109.9981 calculate D2E/DX2 analytically ! ! A17 A(2,4,20) 110.537 calculate D2E/DX2 analytically ! ! A18 A(2,4,21) 110.933 calculate D2E/DX2 analytically ! ! A19 A(6,4,20) 109.5298 calculate D2E/DX2 analytically ! ! A20 A(6,4,21) 109.2627 calculate D2E/DX2 analytically ! ! A21 A(20,4,21) 106.5088 calculate D2E/DX2 analytically ! ! A22 A(3,5,6) 114.5814 calculate D2E/DX2 analytically ! ! A23 A(3,5,12) 126.2388 calculate D2E/DX2 analytically ! ! A24 A(6,5,12) 119.1732 calculate D2E/DX2 analytically ! ! A25 A(4,6,5) 107.3665 calculate D2E/DX2 analytically ! ! A26 A(4,6,8) 109.2878 calculate D2E/DX2 analytically ! ! A27 A(4,6,14) 110.6559 calculate D2E/DX2 analytically ! ! A28 A(5,6,8) 105.7313 calculate D2E/DX2 analytically ! ! A29 A(5,6,14) 113.143 calculate D2E/DX2 analytically ! ! A30 A(8,6,14) 110.4612 calculate D2E/DX2 analytically ! ! A31 A(1,7,8) 109.6939 calculate D2E/DX2 analytically ! ! A32 A(1,7,10) 111.7783 calculate D2E/DX2 analytically ! ! A33 A(1,7,16) 111.7794 calculate D2E/DX2 analytically ! ! A34 A(8,7,10) 105.217 calculate D2E/DX2 analytically ! ! A35 A(8,7,16) 114.1206 calculate D2E/DX2 analytically ! ! A36 A(10,7,16) 103.9645 calculate D2E/DX2 analytically ! ! A37 A(6,8,7) 109.6942 calculate D2E/DX2 analytically ! ! A38 A(6,8,9) 111.7783 calculate D2E/DX2 analytically ! ! A39 A(6,8,17) 111.7791 calculate D2E/DX2 analytically ! ! A40 A(7,8,9) 105.2172 calculate D2E/DX2 analytically ! ! A41 A(7,8,17) 114.1203 calculate D2E/DX2 analytically ! ! A42 A(9,8,17) 103.9644 calculate D2E/DX2 analytically ! ! A43 A(8,9,11) 109.4715 calculate D2E/DX2 analytically ! ! A44 A(7,10,11) 109.4716 calculate D2E/DX2 analytically ! ! A45 A(9,11,10) 107.1733 calculate D2E/DX2 analytically ! ! A46 A(9,11,18) 109.5474 calculate D2E/DX2 analytically ! ! A47 A(9,11,19) 107.3449 calculate D2E/DX2 analytically ! ! A48 A(10,11,18) 109.5474 calculate D2E/DX2 analytically ! ! A49 A(10,11,19) 107.3448 calculate D2E/DX2 analytically ! ! A50 A(18,11,19) 115.5442 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,4) -54.7111 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,22) 66.9726 calculate D2E/DX2 analytically ! ! D3 D(3,1,2,23) -176.71 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,4) 59.5196 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,22) -178.7967 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,23) -62.4793 calculate D2E/DX2 analytically ! ! D7 D(15,1,2,4) -178.6289 calculate D2E/DX2 analytically ! ! D8 D(15,1,2,22) -56.9452 calculate D2E/DX2 analytically ! ! D9 D(15,1,2,23) 59.3722 calculate D2E/DX2 analytically ! ! D10 D(2,1,3,5) 57.513 calculate D2E/DX2 analytically ! ! D11 D(2,1,3,13) -121.6115 calculate D2E/DX2 analytically ! ! D12 D(7,1,3,5) -59.0785 calculate D2E/DX2 analytically ! ! D13 D(7,1,3,13) 121.797 calculate D2E/DX2 analytically ! ! D14 D(15,1,3,5) 179.9004 calculate D2E/DX2 analytically ! ! D15 D(15,1,3,13) 0.7758 calculate D2E/DX2 analytically ! ! D16 D(2,1,7,8) -59.3305 calculate D2E/DX2 analytically ! ! D17 D(2,1,7,10) 56.9787 calculate D2E/DX2 analytically ! ! D18 D(2,1,7,16) 173.0493 calculate D2E/DX2 analytically ! ! D19 D(3,1,7,8) 55.9552 calculate D2E/DX2 analytically ! ! D20 D(3,1,7,10) 172.2644 calculate D2E/DX2 analytically ! ! D21 D(3,1,7,16) -71.6651 calculate D2E/DX2 analytically ! ! D22 D(15,1,7,8) 178.7009 calculate D2E/DX2 analytically ! ! D23 D(15,1,7,10) -64.99 calculate D2E/DX2 analytically ! ! D24 D(15,1,7,16) 51.0806 calculate D2E/DX2 analytically ! ! D25 D(1,2,4,6) -0.005 calculate D2E/DX2 analytically ! ! D26 D(1,2,4,20) 121.0746 calculate D2E/DX2 analytically ! ! D27 D(1,2,4,21) -121.0084 calculate D2E/DX2 analytically ! ! D28 D(22,2,4,6) -121.0874 calculate D2E/DX2 analytically ! ! D29 D(22,2,4,20) -0.0078 calculate D2E/DX2 analytically ! ! D30 D(22,2,4,21) 117.9092 calculate D2E/DX2 analytically ! ! D31 D(23,2,4,6) 120.9956 calculate D2E/DX2 analytically ! ! D32 D(23,2,4,20) -117.9247 calculate D2E/DX2 analytically ! ! D33 D(23,2,4,21) -0.0077 calculate D2E/DX2 analytically ! ! D34 D(1,3,5,6) -0.0009 calculate D2E/DX2 analytically ! ! D35 D(1,3,5,12) -179.0523 calculate D2E/DX2 analytically ! ! D36 D(13,3,5,6) 179.0514 calculate D2E/DX2 analytically ! ! D37 D(13,3,5,12) -0.0001 calculate D2E/DX2 analytically ! ! D38 D(2,4,6,5) 54.7184 calculate D2E/DX2 analytically ! ! D39 D(2,4,6,8) -59.5123 calculate D2E/DX2 analytically ! ! D40 D(2,4,6,14) 178.6352 calculate D2E/DX2 analytically ! ! D41 D(20,4,6,5) -66.9633 calculate D2E/DX2 analytically ! ! D42 D(20,4,6,8) 178.8059 calculate D2E/DX2 analytically ! ! D43 D(20,4,6,14) 56.9535 calculate D2E/DX2 analytically ! ! D44 D(21,4,6,5) 176.7191 calculate D2E/DX2 analytically ! ! D45 D(21,4,6,8) 62.4883 calculate D2E/DX2 analytically ! ! D46 D(21,4,6,14) -59.3642 calculate D2E/DX2 analytically ! ! D47 D(3,5,6,4) -57.5134 calculate D2E/DX2 analytically ! ! D48 D(3,5,6,8) 59.0795 calculate D2E/DX2 analytically ! ! D49 D(3,5,6,14) -179.8994 calculate D2E/DX2 analytically ! ! D50 D(12,5,6,4) 121.6104 calculate D2E/DX2 analytically ! ! D51 D(12,5,6,8) -121.7967 calculate D2E/DX2 analytically ! ! D52 D(12,5,6,14) -0.7756 calculate D2E/DX2 analytically ! ! D53 D(4,6,8,7) 59.3301 calculate D2E/DX2 analytically ! ! D54 D(4,6,8,9) -56.9796 calculate D2E/DX2 analytically ! ! D55 D(4,6,8,17) -173.0499 calculate D2E/DX2 analytically ! ! D56 D(5,6,8,7) -55.9543 calculate D2E/DX2 analytically ! ! D57 D(5,6,8,9) -172.264 calculate D2E/DX2 analytically ! ! D58 D(5,6,8,17) 71.6657 calculate D2E/DX2 analytically ! ! D59 D(14,6,8,7) -178.7002 calculate D2E/DX2 analytically ! ! D60 D(14,6,8,9) 64.9902 calculate D2E/DX2 analytically ! ! D61 D(14,6,8,17) -51.0802 calculate D2E/DX2 analytically ! ! D62 D(1,7,8,6) -0.0008 calculate D2E/DX2 analytically ! ! D63 D(1,7,8,9) 120.3805 calculate D2E/DX2 analytically ! ! D64 D(1,7,8,17) -126.3032 calculate D2E/DX2 analytically ! ! D65 D(10,7,8,6) -120.3817 calculate D2E/DX2 analytically ! ! D66 D(10,7,8,9) -0.0004 calculate D2E/DX2 analytically ! ! D67 D(10,7,8,17) 113.3159 calculate D2E/DX2 analytically ! ! D68 D(16,7,8,6) 126.3019 calculate D2E/DX2 analytically ! ! D69 D(16,7,8,9) -113.3168 calculate D2E/DX2 analytically ! ! D70 D(16,7,8,17) -0.0005 calculate D2E/DX2 analytically ! ! D71 D(1,7,10,11) -107.7397 calculate D2E/DX2 analytically ! ! D72 D(8,7,10,11) 11.2571 calculate D2E/DX2 analytically ! ! D73 D(16,7,10,11) 131.5251 calculate D2E/DX2 analytically ! ! D74 D(6,8,9,11) 107.7409 calculate D2E/DX2 analytically ! ! D75 D(7,8,9,11) -11.2564 calculate D2E/DX2 analytically ! ! D76 D(17,8,9,11) -131.5242 calculate D2E/DX2 analytically ! ! D77 D(8,9,11,10) 18.5005 calculate D2E/DX2 analytically ! ! D78 D(8,9,11,18) -100.2727 calculate D2E/DX2 analytically ! ! D79 D(8,9,11,19) 133.5512 calculate D2E/DX2 analytically ! ! D80 D(7,10,11,9) -18.5009 calculate D2E/DX2 analytically ! ! D81 D(7,10,11,18) 100.2724 calculate D2E/DX2 analytically ! ! D82 D(7,10,11,19) -133.5515 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.231440 -0.397733 0.000000 2 6 0 -1.330812 -0.928056 1.453765 3 6 0 -0.003204 -1.029087 -0.629630 4 6 0 -1.330722 -2.472214 1.453754 5 6 0 -0.003194 -2.371118 -0.629655 6 6 0 -1.231416 -3.002507 -0.000027 7 6 0 -2.442141 -0.921365 -0.821171 8 6 0 -2.442130 -2.478882 -0.821175 9 8 0 -3.699875 -2.857858 -0.222012 10 8 0 -3.699897 -0.542415 -0.222015 11 6 0 -4.318985 -1.700143 0.366177 12 1 0 0.777125 -3.008471 -1.013511 13 1 0 0.777108 -0.391711 -1.013462 14 1 0 -1.205862 -4.109270 -0.011135 15 1 0 -1.205901 0.709030 -0.011086 16 1 0 -2.480135 -0.469062 -1.830613 17 1 0 -2.480126 -2.931177 -1.830622 18 1 0 -4.142792 -1.700140 1.451054 19 1 0 -5.374087 -1.700153 0.057255 20 1 0 -0.483985 -2.859330 2.046322 21 1 0 -2.249328 -2.866992 1.923773 22 1 0 -0.484208 -0.540840 2.046449 23 1 0 -2.249533 -0.533397 1.923669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550661 0.000000 3 C 1.517763 2.472506 0.000000 4 C 2.535099 1.544158 2.861015 0.000000 5 C 2.408174 2.861055 1.342031 2.472477 0.000000 6 C 2.604774 2.535101 2.408172 1.550662 1.517766 7 C 1.553805 2.531883 2.448817 2.969119 2.843752 8 C 2.543871 2.969081 2.843757 2.531911 2.448816 9 O 3.492088 3.484942 4.144386 2.927422 3.750805 10 O 2.482640 2.927374 3.750805 3.485013 4.144386 11 C 3.370948 3.272330 4.479722 3.272405 4.479726 12 H 3.446374 3.854734 2.161999 3.289071 1.078175 13 H 2.249757 3.289103 1.078175 3.854685 2.161997 14 H 3.711642 3.504521 3.363993 2.200328 2.202306 15 H 1.107113 2.200328 2.202300 3.504518 3.363992 16 H 2.217086 3.509809 2.809124 4.015076 3.345946 17 H 3.365818 4.015048 3.345963 3.509829 2.809124 18 H 3.503968 2.916051 4.681426 2.916135 4.681435 19 H 4.342937 4.346774 5.456054 4.346848 5.456055 20 H 3.287185 2.190447 3.277447 1.103612 2.762311 21 H 3.291540 2.196372 3.865596 1.104810 3.436714 22 H 2.183298 1.103607 2.762453 2.190452 3.277625 23 H 2.180693 1.104814 3.436719 2.196371 3.865582 6 7 8 9 10 6 C 0.000000 7 C 2.543872 0.000000 8 C 1.553800 1.557517 0.000000 9 O 2.482638 2.385559 1.443794 0.000000 10 O 3.492095 1.443794 2.385555 2.315443 0.000000 11 C 3.370955 2.353473 2.353471 1.438599 1.438601 12 H 2.249761 3.841442 3.268189 4.548921 5.172197 13 H 3.446371 3.268191 3.841452 5.172200 4.548920 14 H 1.107114 3.513870 2.200611 2.798321 4.357423 15 H 3.711641 2.200617 3.513871 4.357417 2.798325 16 H 3.365812 1.106795 2.249397 3.127572 2.020096 17 H 2.217080 2.249395 1.106796 2.020096 3.127562 18 H 3.503984 2.943078 2.943079 2.082219 2.082221 19 H 4.342940 3.158235 3.158232 2.054570 2.054571 20 H 2.183277 3.976506 3.493081 3.935389 4.566786 21 H 2.180714 3.370068 2.778946 2.590089 3.480261 22 H 3.287277 3.493071 3.976523 4.566728 3.935300 23 H 3.291454 2.778806 3.369892 3.480023 2.589903 11 12 13 14 15 11 C 0.000000 12 H 5.439264 0.000000 13 H 5.439261 2.616760 0.000000 14 H 3.954465 2.479668 4.330944 0.000000 15 H 3.954457 4.330942 2.479660 4.818300 0.000000 16 H 3.118143 4.210225 3.359070 4.264433 2.514409 17 H 3.118136 3.359067 4.210251 2.514396 4.264442 18 H 1.099091 5.656094 5.656080 4.070315 4.070293 19 H 1.099397 6.379314 6.379315 4.814833 4.814832 20 H 4.344402 3.312887 4.128169 2.513282 4.181780 21 H 2.840972 4.219843 4.890162 2.525063 4.197660 22 H 4.344285 4.128380 3.313037 4.181881 2.513258 23 H 2.840723 4.890161 4.219878 4.197569 2.525088 16 17 18 19 20 16 H 0.000000 17 H 2.462115 0.000000 18 H 3.879345 3.879344 0.000000 19 H 3.668050 3.668039 1.859775 0.000000 20 H 4.972788 4.361242 3.883933 5.404921 0.000000 21 H 4.460802 3.762030 2.273810 3.822240 1.769608 22 H 4.361248 4.972834 3.883775 5.404796 2.318490 23 H 3.761908 4.460630 2.273562 3.821997 2.922699 21 22 23 21 H 0.000000 22 H 2.922615 0.000000 23 H 2.333595 1.769605 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 0.793001 1.302393 -0.029489 2 6 0 0.693629 0.772070 1.424276 3 6 0 2.021237 0.671039 -0.659119 4 6 0 0.693719 -0.772088 1.424265 5 6 0 2.021247 -0.670992 -0.659144 6 6 0 0.793025 -1.302381 -0.029516 7 6 0 -0.417700 0.778761 -0.850660 8 6 0 -0.417689 -0.778756 -0.850664 9 8 0 -1.675434 -1.157732 -0.251501 10 8 0 -1.675456 1.157711 -0.251504 11 6 0 -2.294544 -0.000017 0.336688 12 1 0 2.801566 -1.308345 -1.043000 13 1 0 2.801549 1.308415 -1.042951 14 1 0 0.818579 -2.409144 -0.040624 15 1 0 0.818540 2.409156 -0.040575 16 1 0 -0.455694 1.231064 -1.860102 17 1 0 -0.455685 -1.231051 -1.860111 18 1 0 -2.118351 -0.000014 1.421565 19 1 0 -3.349646 -0.000027 0.027766 20 1 0 1.540456 -1.159204 2.016833 21 1 0 -0.224887 -1.166866 1.894284 22 1 0 1.540233 1.159286 2.016960 23 1 0 -0.225092 1.166729 1.894180 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9948383 1.1848556 1.0821589 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 389.1768243615 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\EXERCUSE 2\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) = -0.113671599841 A.U. after 2 cycles NFock= 1 Conv=0.38D-09 -V/T= 0.9970 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=1.90D-01 Max=2.47D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=2.79D-02 Max=1.39D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=4.53D-03 Max=5.05D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=6.55D-04 Max=3.92D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=1.22D-04 Max=9.62D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=2.09D-05 Max=1.19D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.28D-06 Max=1.89D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 30 RMS=4.04D-07 Max=2.32D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 3 RMS=4.46D-08 Max=2.58D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=6.05D-09 Max=4.24D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 66.80 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 -- -1.16228 -1.10534 -1.04689 -0.97066 -0.95942 Alpha occ. eigenvalues -- -0.94986 -0.85910 -0.80711 -0.77377 -0.76133 Alpha occ. eigenvalues -- -0.66503 -0.64970 -0.63611 -0.61520 -0.56586 Alpha occ. eigenvalues -- -0.56241 -0.55611 -0.51825 -0.51800 -0.50281 Alpha occ. eigenvalues -- -0.49214 -0.48782 -0.47040 -0.46949 -0.43645 Alpha occ. eigenvalues -- -0.41418 -0.41379 -0.38132 -0.38061 -0.35623 Alpha virt. eigenvalues -- 0.02852 0.05997 0.08033 0.11105 0.12194 Alpha virt. eigenvalues -- 0.12542 0.13407 0.13938 0.14476 0.14674 Alpha virt. eigenvalues -- 0.15436 0.16557 0.17454 0.18614 0.19248 Alpha virt. eigenvalues -- 0.19606 0.20204 0.20289 0.20507 0.20908 Alpha virt. eigenvalues -- 0.22151 0.22222 0.22338 0.22459 0.23382 Alpha virt. eigenvalues -- 0.23426 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.122134 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.256662 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.172509 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.256659 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.172512 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.122134 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 3.897376 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 3.897374 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.486809 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 6.486811 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 3.770483 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.853451 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.853451 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.860113 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.860113 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.862232 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.862233 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.888603 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.867802 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.866127 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.859144 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.866128 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.859141 Mulliken charges: 1 1 C -0.122134 2 C -0.256662 3 C -0.172509 4 C -0.256659 5 C -0.172512 6 C -0.122134 7 C 0.102624 8 C 0.102626 9 O -0.486809 10 O -0.486811 11 C 0.229517 12 H 0.146549 13 H 0.146549 14 H 0.139887 15 H 0.139887 16 H 0.137768 17 H 0.137767 18 H 0.111397 19 H 0.132198 20 H 0.133873 21 H 0.140856 22 H 0.133872 23 H 0.140859 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.017754 2 C 0.018069 3 C -0.025960 4 C 0.018070 5 C -0.025962 6 C 0.017753 7 C 0.240392 8 C 0.240393 9 O -0.486809 10 O -0.486811 11 C 0.473112 APT charges: 1 1 C -0.125192 2 C -0.254595 3 C -0.194434 4 C -0.254591 5 C -0.194436 6 C -0.125192 7 C 0.263408 8 C 0.263410 9 O -0.647388 10 O -0.647390 11 C 0.477949 12 H 0.168843 13 H 0.168842 14 H 0.124167 15 H 0.124167 16 H 0.093378 17 H 0.093378 18 H 0.041635 19 H 0.104531 20 H 0.127460 21 H 0.132278 22 H 0.127462 23 H 0.132279 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.001025 2 C 0.005146 3 C -0.025591 4 C 0.005147 5 C -0.025594 6 C -0.001025 7 C 0.356786 8 C 0.356788 9 O -0.647388 10 O -0.647390 11 C 0.624116 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6029 Y= 0.0000 Z= 0.4178 Tot= 1.6565 N-N= 3.891768243615D+02 E-N=-7.019065461540D+02 KE=-3.769905583186D+01 Exact polarizability: 71.191 0.000 75.885 -6.265 0.000 53.327 Approx polarizability: 51.222 0.000 61.838 -7.416 0.000 38.402 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 --- -2.0974 -1.6529 -0.8319 -0.0025 0.2278 0.2833 Low frequencies --- 103.9846 156.2026 226.4212 Diagonal vibrational polarizability: 13.9626777 5.5533884 18.8125803 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 -- 103.9846 156.2026 226.4212 Red. masses -- 5.0755 2.3786 4.3514 Frc consts -- 0.0323 0.0342 0.1314 IR Inten -- 0.1658 15.2242 7.4949 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.03 0.08 0.02 0.00 0.00 -0.01 0.00 0.11 2 6 -0.08 -0.14 0.04 0.05 0.00 0.00 0.21 0.00 0.12 3 6 -0.02 0.07 0.06 0.00 0.00 -0.04 -0.08 0.00 -0.05 4 6 0.08 -0.14 -0.04 0.05 0.00 0.00 0.21 0.00 0.12 5 6 0.02 0.07 -0.06 0.00 0.00 -0.04 -0.08 0.00 -0.05 6 6 0.06 -0.03 -0.08 0.02 0.00 0.00 -0.01 0.00 0.11 7 6 0.02 -0.03 -0.05 0.00 0.00 0.04 0.00 0.00 0.08 8 6 -0.02 -0.03 0.05 0.00 0.00 0.04 0.00 0.00 0.08 9 8 0.06 0.04 0.29 0.03 -0.03 0.10 -0.12 0.02 -0.18 10 8 -0.06 0.04 -0.29 0.03 0.03 0.10 -0.12 -0.02 -0.18 11 6 0.00 0.16 0.00 -0.20 0.00 -0.21 -0.05 0.00 -0.07 12 1 0.04 0.14 -0.12 -0.01 0.00 -0.07 -0.14 0.00 -0.17 13 1 -0.04 0.14 0.12 -0.01 0.00 -0.07 -0.14 0.00 -0.17 14 1 0.12 -0.03 -0.17 0.02 0.00 0.00 -0.02 0.00 0.12 15 1 -0.12 -0.03 0.17 0.02 0.00 0.00 -0.02 0.00 0.12 16 1 0.19 -0.09 -0.08 -0.02 -0.01 0.04 0.14 -0.02 0.06 17 1 -0.19 -0.09 0.08 -0.02 0.01 0.04 0.14 0.02 0.06 18 1 0.00 0.42 0.00 -0.65 0.00 -0.13 0.11 0.00 -0.10 19 1 0.00 0.05 0.00 -0.07 0.00 -0.64 -0.08 0.00 0.06 20 1 0.14 -0.10 -0.10 0.05 0.00 -0.01 0.32 0.01 -0.03 21 1 0.13 -0.26 -0.03 0.05 0.01 0.01 0.30 0.00 0.28 22 1 -0.14 -0.10 0.10 0.05 0.00 -0.01 0.31 0.00 -0.02 23 1 -0.13 -0.26 0.03 0.05 -0.01 0.01 0.29 -0.01 0.27 4 5 6 A A A Frequencies -- 230.7064 332.7002 349.4333 Red. masses -- 1.8277 4.4804 2.8150 Frc consts -- 0.0573 0.2922 0.2025 IR Inten -- 0.2272 0.6251 2.4481 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.01 -0.08 -0.02 -0.02 -0.03 0.00 -0.09 2 6 -0.17 0.01 -0.02 0.02 -0.05 -0.01 0.12 0.00 -0.07 3 6 0.01 -0.03 0.02 -0.02 0.17 -0.01 0.10 0.00 0.16 4 6 0.17 0.01 0.02 -0.02 -0.05 0.01 0.12 0.00 -0.07 5 6 -0.01 -0.03 -0.02 0.02 0.17 0.01 0.10 0.00 0.16 6 6 0.00 -0.01 0.01 0.08 -0.02 0.02 -0.03 0.00 -0.09 7 6 0.00 0.00 -0.01 0.04 -0.20 -0.06 -0.08 -0.01 -0.02 8 6 0.00 0.00 0.01 -0.04 -0.20 0.06 -0.08 0.01 -0.02 9 8 -0.04 0.02 -0.05 -0.20 0.03 -0.09 -0.08 0.01 0.01 10 8 0.04 0.02 0.05 0.20 0.03 0.09 -0.08 -0.01 0.01 11 6 0.00 0.02 0.00 0.00 0.11 0.00 -0.08 0.00 0.02 12 1 -0.03 -0.04 -0.05 0.08 0.22 0.02 0.25 0.00 0.45 13 1 0.03 -0.04 0.05 -0.08 0.22 -0.02 0.25 0.00 0.45 14 1 -0.03 -0.01 0.03 0.31 -0.01 0.00 -0.06 0.00 -0.14 15 1 0.03 -0.01 -0.03 -0.31 -0.01 0.00 -0.06 0.00 -0.14 16 1 -0.02 -0.01 -0.02 0.03 -0.33 -0.12 -0.12 0.00 -0.02 17 1 0.02 -0.02 0.02 -0.03 -0.33 0.12 -0.12 0.00 -0.02 18 1 0.00 -0.03 0.00 0.00 0.02 0.00 -0.06 0.00 0.02 19 1 0.00 0.06 0.00 0.00 0.30 0.00 -0.09 0.00 0.04 20 1 0.40 0.22 -0.16 -0.10 -0.07 0.11 0.20 0.00 -0.19 21 1 0.37 -0.18 0.24 -0.09 -0.01 -0.08 0.18 0.00 0.05 22 1 -0.40 0.22 0.16 0.10 -0.07 -0.11 0.20 0.00 -0.19 23 1 -0.37 -0.18 -0.24 0.09 -0.01 0.08 0.18 0.00 0.05 7 8 9 A A A Frequencies -- 371.7531 457.1759 534.4638 Red. masses -- 3.4002 4.1082 3.2034 Frc consts -- 0.2769 0.5059 0.5391 IR Inten -- 0.6521 2.3348 0.0189 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.03 0.06 0.17 -0.03 -0.01 -0.14 -0.06 -0.06 2 6 0.02 0.13 0.06 -0.07 0.00 -0.03 0.00 0.00 -0.03 3 6 0.12 0.01 0.20 0.17 0.00 -0.09 -0.02 -0.07 0.15 4 6 -0.02 0.13 -0.06 -0.07 0.00 -0.03 0.00 0.00 0.03 5 6 -0.12 0.01 -0.20 0.17 0.00 -0.09 0.02 -0.07 -0.15 6 6 -0.07 0.03 -0.06 0.17 0.03 -0.01 0.14 -0.06 0.06 7 6 0.08 -0.06 0.03 0.00 0.00 0.16 -0.12 -0.01 -0.05 8 6 -0.08 -0.06 -0.03 0.00 0.00 0.16 0.12 -0.01 0.05 9 8 -0.05 -0.08 0.04 -0.15 0.04 -0.04 0.08 0.10 -0.05 10 8 0.05 -0.08 -0.04 -0.15 -0.04 -0.04 -0.08 0.10 0.05 11 6 0.00 -0.03 0.00 -0.13 0.00 0.06 0.00 0.04 0.00 12 1 -0.29 -0.02 -0.49 0.13 -0.02 -0.13 -0.07 0.01 -0.46 13 1 0.29 -0.02 0.49 0.13 0.02 -0.13 0.07 0.01 0.46 14 1 -0.02 0.03 0.05 0.25 0.03 -0.04 0.14 -0.06 0.11 15 1 0.02 0.03 -0.05 0.25 -0.03 -0.04 -0.14 -0.06 -0.11 16 1 0.14 -0.05 0.03 0.00 -0.03 0.14 -0.21 -0.07 -0.07 17 1 -0.14 -0.05 -0.03 0.00 0.03 0.14 0.21 -0.07 0.07 18 1 0.00 -0.02 0.00 -0.04 0.00 0.04 0.00 0.01 0.00 19 1 0.00 0.03 0.00 -0.16 0.00 0.16 0.00 -0.09 0.00 20 1 -0.01 0.09 -0.10 -0.25 -0.02 0.19 -0.13 0.01 0.22 21 1 -0.02 0.14 -0.05 -0.21 0.02 -0.28 -0.11 0.05 -0.13 22 1 0.01 0.09 0.10 -0.25 0.02 0.19 0.13 0.01 -0.22 23 1 0.02 0.14 0.05 -0.21 -0.02 -0.28 0.11 0.05 0.13 10 11 12 A A A Frequencies -- 570.4830 622.2458 691.0656 Red. masses -- 4.4278 6.3787 7.2644 Frc consts -- 0.8490 1.4552 2.0440 IR Inten -- 0.1530 3.0280 0.0223 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.05 0.15 0.02 0.35 -0.02 0.00 0.04 0.02 2 6 -0.03 0.17 0.18 0.01 0.04 -0.20 0.01 0.00 0.00 3 6 -0.18 -0.12 -0.02 -0.16 0.01 0.08 -0.04 0.00 0.02 4 6 0.03 0.17 -0.18 0.01 -0.04 -0.20 0.01 0.00 0.00 5 6 0.18 -0.12 0.02 -0.16 -0.01 0.08 -0.04 0.00 0.02 6 6 0.09 -0.05 -0.15 0.02 -0.35 -0.02 0.00 -0.04 0.02 7 6 0.00 -0.07 0.09 0.10 0.04 0.19 0.13 -0.07 -0.12 8 6 0.00 -0.07 -0.09 0.10 -0.04 0.19 0.13 0.07 -0.12 9 8 -0.01 0.03 -0.01 0.00 0.00 -0.02 0.05 0.38 -0.02 10 8 0.01 0.03 0.01 0.00 0.00 -0.02 0.05 -0.38 -0.02 11 6 0.00 0.06 0.00 0.02 0.00 -0.02 -0.23 0.00 0.20 12 1 0.37 0.00 0.21 0.01 0.17 0.09 -0.07 0.03 -0.10 13 1 -0.37 0.00 -0.21 0.01 -0.17 0.09 -0.07 -0.03 -0.10 14 1 0.04 -0.05 0.00 0.08 -0.33 -0.06 -0.06 -0.04 0.03 15 1 -0.04 -0.05 0.00 0.08 0.33 -0.06 -0.06 0.04 0.03 16 1 0.11 -0.02 0.10 0.09 -0.20 0.07 -0.06 0.17 0.00 17 1 -0.11 -0.02 -0.10 0.09 0.20 0.07 -0.06 -0.17 0.00 18 1 0.00 0.04 0.00 0.04 0.00 -0.02 -0.57 0.00 0.24 19 1 0.00 0.06 0.00 0.02 0.00 -0.01 -0.18 0.00 -0.04 20 1 0.01 0.14 -0.17 -0.03 0.07 -0.07 0.03 0.01 -0.02 21 1 -0.01 0.11 -0.28 -0.03 0.09 -0.16 0.02 0.01 0.03 22 1 -0.01 0.14 0.17 -0.03 -0.07 -0.07 0.03 -0.01 -0.02 23 1 0.01 0.11 0.28 -0.03 -0.09 -0.16 0.02 -0.01 0.03 13 14 15 A A A Frequencies -- 748.8626 793.6974 826.8774 Red. masses -- 5.6981 1.2884 1.5251 Frc consts -- 1.8827 0.4782 0.6144 IR Inten -- 0.9730 19.1032 58.5717 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.11 0.00 0.00 0.00 0.00 0.02 0.03 0.02 2 6 -0.04 -0.02 -0.01 0.09 0.00 0.02 0.03 0.01 -0.03 3 6 -0.14 -0.11 0.07 -0.04 0.00 -0.01 0.04 0.00 0.11 4 6 0.04 -0.02 0.01 0.09 0.00 0.02 0.03 -0.01 -0.03 5 6 0.14 -0.11 -0.07 -0.04 0.00 -0.01 0.04 0.00 0.11 6 6 0.09 0.11 0.00 0.00 0.00 0.00 0.02 -0.03 0.02 7 6 0.04 0.21 -0.20 -0.01 0.00 -0.03 -0.03 0.02 -0.06 8 6 -0.04 0.21 0.20 -0.01 0.00 -0.03 -0.03 -0.02 -0.06 9 8 -0.17 -0.13 0.04 0.00 0.00 0.00 -0.02 -0.03 0.01 10 8 0.17 -0.13 -0.04 0.00 0.00 0.00 -0.02 0.03 0.01 11 6 0.00 -0.08 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 12 1 0.18 -0.02 -0.11 0.07 0.02 0.18 -0.29 0.02 -0.60 13 1 -0.18 -0.02 0.11 0.07 -0.02 0.18 -0.29 -0.02 -0.60 14 1 -0.12 0.10 -0.12 -0.04 0.00 0.01 0.00 -0.02 -0.01 15 1 0.12 0.10 0.12 -0.04 0.00 0.01 0.00 0.03 -0.01 16 1 0.05 0.18 -0.21 -0.02 0.04 -0.02 -0.05 0.08 -0.02 17 1 -0.05 0.18 0.21 -0.02 -0.04 -0.02 -0.05 -0.08 -0.02 18 1 0.00 0.01 0.00 0.01 0.00 0.00 0.02 0.00 0.00 19 1 0.00 0.29 0.00 0.00 0.00 0.02 -0.02 0.00 0.04 20 1 -0.12 -0.05 0.19 -0.26 -0.30 0.28 -0.04 -0.05 0.05 21 1 -0.08 -0.05 -0.20 -0.22 0.28 -0.28 -0.04 0.09 -0.07 22 1 0.12 -0.05 -0.19 -0.26 0.30 0.28 -0.04 0.05 0.05 23 1 0.08 -0.05 0.20 -0.22 -0.28 -0.28 -0.04 -0.09 -0.07 16 17 18 A A A Frequencies -- 895.0037 907.2244 924.2567 Red. masses -- 3.4140 2.5116 2.9654 Frc consts -- 1.6112 1.2180 1.4925 IR Inten -- 22.4466 19.2295 13.4866 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.06 -0.02 -0.09 -0.11 -0.02 0.03 0.25 0.00 2 6 0.00 -0.03 -0.18 0.02 -0.01 -0.07 0.03 -0.05 0.02 3 6 -0.11 -0.03 0.03 0.01 0.00 0.04 -0.06 -0.08 0.03 4 6 0.00 -0.03 0.18 0.02 0.01 -0.07 -0.03 -0.05 -0.02 5 6 0.11 -0.03 -0.03 0.01 0.00 0.04 0.06 -0.08 -0.03 6 6 0.03 0.06 0.02 -0.09 0.11 -0.02 -0.03 0.25 0.00 7 6 0.04 -0.03 0.22 0.01 -0.12 0.14 0.00 -0.09 0.00 8 6 -0.04 -0.03 -0.22 0.01 0.12 0.14 0.00 -0.09 0.00 9 8 -0.02 -0.05 0.02 0.05 0.02 -0.03 0.04 0.04 -0.02 10 8 0.02 -0.05 -0.02 0.05 -0.02 -0.03 -0.04 0.04 0.02 11 6 0.00 0.10 0.00 0.03 0.00 0.00 0.00 -0.01 0.00 12 1 0.09 0.09 -0.26 -0.20 -0.12 -0.17 -0.02 -0.20 0.04 13 1 -0.09 0.09 0.26 -0.20 0.12 -0.17 0.02 -0.20 -0.04 14 1 0.01 0.07 0.07 -0.32 0.09 -0.18 -0.03 0.21 0.06 15 1 -0.01 0.07 -0.07 -0.32 -0.09 -0.18 0.03 0.21 -0.06 16 1 0.10 0.23 0.29 0.13 -0.33 0.01 -0.04 -0.41 -0.13 17 1 -0.10 0.23 -0.29 0.13 0.33 0.01 0.04 -0.41 0.13 18 1 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.03 0.00 19 1 0.00 0.31 0.00 0.05 0.00 -0.07 0.00 -0.24 0.00 20 1 -0.02 0.06 0.25 -0.06 -0.17 -0.08 0.03 -0.20 -0.18 21 1 0.01 0.01 0.20 -0.07 0.15 -0.09 0.04 -0.17 0.03 22 1 0.02 0.06 -0.25 -0.06 0.17 -0.08 -0.03 -0.20 0.18 23 1 -0.01 0.01 -0.20 -0.07 -0.15 -0.09 -0.04 -0.17 -0.03 19 20 21 A A A Frequencies -- 955.5086 965.2632 969.2115 Red. masses -- 1.5817 1.8182 2.3840 Frc consts -- 0.8508 0.9981 1.3195 IR Inten -- 0.1884 0.6674 8.4548 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.00 -0.03 0.04 -0.02 0.01 0.08 -0.09 2 6 -0.08 -0.01 -0.03 -0.10 0.00 0.06 -0.01 0.14 0.15 3 6 0.09 -0.01 0.10 0.04 -0.01 -0.11 0.02 0.00 -0.01 4 6 0.08 -0.01 0.03 0.10 0.00 -0.06 -0.01 -0.14 0.15 5 6 -0.09 -0.01 -0.10 -0.04 -0.01 0.11 0.02 0.00 -0.01 6 6 0.01 0.02 0.00 0.03 0.04 0.02 0.01 -0.08 -0.09 7 6 0.02 -0.01 0.02 -0.01 -0.01 0.03 -0.01 -0.07 -0.01 8 6 -0.02 -0.01 -0.02 0.01 -0.01 -0.03 -0.01 0.07 -0.01 9 8 0.01 0.00 0.00 0.01 -0.04 0.00 0.01 -0.01 0.00 10 8 -0.01 0.00 0.00 -0.01 -0.04 0.00 0.01 0.01 0.00 11 6 0.00 0.02 0.00 0.00 0.08 0.00 -0.03 0.00 -0.01 12 1 0.19 -0.06 0.54 -0.34 -0.18 -0.22 0.06 0.10 -0.11 13 1 -0.19 -0.06 -0.54 0.34 -0.18 0.22 0.06 -0.10 -0.11 14 1 0.00 0.02 0.02 0.00 0.03 0.03 -0.08 -0.07 -0.46 15 1 0.00 0.02 -0.02 0.00 0.03 -0.03 -0.08 0.07 -0.46 16 1 0.01 0.01 0.03 -0.11 0.02 0.04 -0.10 -0.29 -0.12 17 1 -0.01 0.01 -0.03 0.11 0.02 -0.04 -0.10 0.29 -0.12 18 1 0.00 -0.04 0.00 0.00 -0.06 0.00 0.09 0.00 -0.02 19 1 0.00 0.01 0.00 0.00 0.22 0.00 -0.05 0.00 0.10 20 1 -0.11 0.01 0.27 -0.10 -0.03 0.18 -0.01 -0.15 0.09 21 1 -0.07 -0.02 -0.23 -0.07 -0.11 -0.40 0.00 -0.17 0.09 22 1 0.11 0.01 -0.27 0.10 -0.03 -0.18 -0.01 0.15 0.09 23 1 0.07 -0.02 0.23 0.07 -0.11 0.40 0.00 0.17 0.09 22 23 24 A A A Frequencies -- 991.9821 994.6372 1035.7085 Red. masses -- 1.5930 1.8498 2.0485 Frc consts -- 0.9236 1.0782 1.2947 IR Inten -- 3.7428 44.8047 5.7749 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 0.00 -0.01 0.02 -0.04 0.09 0.04 2 6 0.00 -0.02 -0.02 -0.06 0.01 -0.05 -0.01 -0.04 0.01 3 6 0.00 0.00 -0.01 -0.02 0.00 -0.05 0.09 0.03 -0.06 4 6 0.00 0.02 -0.02 0.06 0.01 0.05 -0.01 0.04 0.01 5 6 0.00 0.00 -0.01 0.02 0.00 0.05 0.09 -0.03 -0.06 6 6 0.00 0.00 0.02 0.00 -0.01 -0.02 -0.04 -0.09 0.04 7 6 0.05 -0.05 -0.02 0.08 0.00 0.01 0.05 -0.04 -0.06 8 6 0.05 0.05 -0.02 -0.08 0.00 -0.01 0.05 0.04 -0.06 9 8 0.02 -0.01 0.04 -0.02 0.08 0.00 -0.03 -0.07 0.00 10 8 0.02 0.01 0.04 0.02 0.08 0.00 -0.03 0.07 0.00 11 6 -0.15 0.00 -0.11 0.00 -0.16 0.00 -0.04 0.00 0.11 12 1 0.01 -0.01 0.04 -0.07 0.01 -0.16 0.08 -0.08 0.00 13 1 0.01 0.01 0.04 0.07 0.01 0.16 0.08 0.08 0.00 14 1 -0.11 0.00 0.07 -0.02 0.00 -0.08 -0.38 -0.09 0.26 15 1 -0.11 0.00 0.07 0.02 0.00 0.08 -0.38 0.09 0.26 16 1 0.06 0.00 0.00 0.36 -0.09 -0.03 0.12 -0.23 -0.14 17 1 0.06 0.00 0.00 -0.36 -0.09 0.03 0.12 0.23 -0.14 18 1 0.58 0.00 -0.17 0.00 0.18 0.00 -0.28 0.00 0.12 19 1 -0.31 0.00 0.66 0.00 -0.61 0.00 0.02 0.00 -0.10 20 1 0.01 0.05 -0.01 -0.08 0.06 0.24 -0.02 -0.03 -0.02 21 1 0.00 0.02 0.00 -0.05 0.03 -0.12 -0.02 0.23 0.17 22 1 0.01 -0.05 -0.01 0.08 0.06 -0.24 -0.02 0.03 -0.02 23 1 0.00 -0.02 0.00 0.05 0.03 0.12 -0.02 -0.23 0.17 25 26 27 A A A Frequencies -- 1048.9330 1056.3598 1075.1049 Red. masses -- 2.2643 1.2774 2.3534 Frc consts -- 1.4678 0.8398 1.6027 IR Inten -- 5.2620 0.0107 19.9134 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.05 0.01 -0.01 0.01 -0.02 -0.06 0.01 -0.03 2 6 0.02 -0.02 -0.02 0.01 0.00 0.02 0.05 -0.01 0.02 3 6 -0.10 -0.01 0.04 0.02 0.00 0.01 0.04 -0.01 0.00 4 6 0.02 0.02 -0.02 -0.01 0.00 -0.02 -0.05 -0.01 -0.02 5 6 -0.10 0.01 0.04 -0.02 0.00 -0.01 -0.04 -0.01 0.00 6 6 0.08 0.05 0.01 0.01 0.01 0.02 0.06 0.01 0.03 7 6 0.02 -0.09 -0.05 -0.06 0.01 0.04 -0.09 0.03 0.08 8 6 0.02 0.09 -0.05 0.06 0.01 -0.04 0.09 0.03 -0.08 9 8 0.01 -0.09 -0.03 -0.06 -0.03 0.00 -0.07 0.07 0.07 10 8 0.01 0.09 -0.03 0.06 -0.03 0.00 0.07 0.07 -0.07 11 6 -0.10 0.00 0.14 0.00 0.01 0.00 0.00 -0.19 0.00 12 1 0.04 0.18 0.03 -0.03 -0.05 0.05 -0.12 -0.19 0.12 13 1 0.04 -0.18 0.03 0.03 -0.05 -0.05 0.12 -0.19 -0.12 14 1 0.02 0.05 -0.06 0.07 0.00 0.09 0.38 0.02 0.17 15 1 0.02 -0.05 -0.06 -0.07 0.00 -0.09 -0.38 0.02 -0.17 16 1 0.25 -0.16 -0.09 -0.13 0.16 0.09 0.17 0.00 0.03 17 1 0.25 0.16 -0.09 0.13 0.16 -0.09 -0.17 0.00 -0.03 18 1 -0.23 0.00 0.12 0.00 0.78 0.00 0.00 -0.31 0.00 19 1 -0.04 0.00 -0.01 0.00 -0.46 0.00 0.00 0.42 0.00 20 1 0.03 0.29 0.15 0.02 0.00 -0.05 0.05 0.06 -0.08 21 1 0.04 -0.32 -0.26 0.02 -0.06 -0.01 0.05 -0.16 0.01 22 1 0.03 -0.29 0.15 -0.02 0.00 0.05 -0.05 0.06 0.08 23 1 0.04 0.32 -0.26 -0.02 -0.06 0.01 -0.05 -0.16 -0.01 28 29 30 A A A Frequencies -- 1085.2831 1089.9425 1093.2208 Red. masses -- 1.5623 1.2778 1.5860 Frc consts -- 1.0842 0.8944 1.1168 IR Inten -- 6.2870 1.9466 10.3311 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 0.04 -0.01 -0.03 -0.03 0.05 -0.01 -0.03 2 6 -0.01 0.11 -0.03 -0.01 -0.02 0.01 -0.06 -0.01 0.02 3 6 0.00 -0.01 -0.01 -0.02 -0.02 0.02 -0.02 0.03 0.01 4 6 -0.01 -0.11 -0.03 -0.01 0.02 0.01 0.06 -0.01 -0.02 5 6 0.00 0.01 -0.01 -0.02 0.02 0.02 0.02 0.03 -0.01 6 6 -0.02 0.02 0.04 -0.01 0.03 -0.03 -0.05 -0.01 0.03 7 6 0.07 0.00 -0.01 0.03 0.05 0.00 -0.08 0.00 0.05 8 6 0.07 0.00 -0.01 0.03 -0.05 0.00 0.08 0.00 -0.05 9 8 -0.02 -0.05 0.00 0.02 -0.02 -0.01 -0.04 0.02 0.03 10 8 -0.02 0.05 0.00 0.02 0.02 -0.01 0.04 0.02 -0.03 11 6 -0.04 0.00 0.05 -0.08 0.00 0.05 0.00 -0.07 0.00 12 1 -0.09 -0.15 0.09 -0.06 -0.03 0.00 0.13 0.20 -0.07 13 1 -0.09 0.15 0.09 -0.06 0.03 0.00 -0.13 0.20 0.07 14 1 0.00 0.01 -0.30 0.47 0.03 0.05 -0.50 -0.03 0.19 15 1 0.00 -0.01 -0.30 0.47 -0.03 0.05 0.50 -0.03 -0.19 16 1 0.27 0.43 0.17 0.04 -0.27 -0.15 -0.11 -0.20 -0.05 17 1 0.27 -0.43 0.17 0.04 0.27 -0.15 0.11 -0.20 0.05 18 1 -0.11 0.00 0.05 -0.04 0.00 0.04 0.00 0.02 0.00 19 1 -0.03 0.00 0.02 -0.08 0.00 0.11 0.00 0.16 0.00 20 1 0.01 -0.18 -0.12 0.01 -0.25 -0.19 -0.06 -0.20 0.00 21 1 -0.01 0.05 0.07 -0.02 0.18 0.13 -0.04 0.12 -0.07 22 1 0.01 0.18 -0.12 0.01 0.25 -0.19 0.06 -0.20 0.00 23 1 -0.01 -0.05 0.07 -0.02 -0.18 0.13 0.04 0.12 0.07 31 32 33 A A A Frequencies -- 1116.8043 1130.2680 1136.2790 Red. masses -- 1.5755 1.3617 1.1388 Frc consts -- 1.1578 1.0249 0.8663 IR Inten -- 0.9439 25.9425 0.1266 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.09 0.03 -0.03 -0.05 -0.01 0.01 -0.01 2 6 -0.01 0.02 -0.07 -0.02 -0.05 0.02 -0.07 0.00 0.00 3 6 0.02 -0.01 -0.02 -0.04 0.00 0.02 0.00 -0.01 0.00 4 6 0.01 0.02 0.07 -0.02 0.05 0.02 0.07 0.00 0.00 5 6 -0.02 -0.01 0.02 -0.04 0.00 0.02 0.00 -0.01 0.00 6 6 0.00 0.01 -0.09 0.03 0.03 -0.05 0.01 0.01 0.01 7 6 -0.10 -0.01 0.01 0.06 -0.03 0.01 0.01 0.00 -0.01 8 6 0.10 -0.01 -0.01 0.06 0.03 0.01 -0.01 0.00 0.01 9 8 -0.02 -0.01 0.01 -0.03 -0.01 0.01 0.00 0.00 0.00 10 8 0.02 -0.01 -0.01 -0.03 0.01 0.01 0.00 0.00 0.00 11 6 0.00 -0.01 0.00 0.03 0.00 -0.01 0.00 0.00 0.00 12 1 -0.12 -0.16 0.03 0.26 0.46 -0.15 -0.04 -0.07 0.02 13 1 0.12 -0.16 -0.03 0.26 -0.46 -0.15 0.04 -0.07 -0.02 14 1 -0.01 0.01 -0.55 -0.13 0.02 0.05 0.24 0.01 0.06 15 1 0.01 0.01 0.55 -0.13 -0.02 0.05 -0.24 0.01 -0.06 16 1 -0.10 -0.19 -0.07 -0.04 0.18 0.11 0.04 0.14 0.05 17 1 0.10 -0.19 0.07 -0.04 -0.18 0.11 -0.04 0.14 -0.05 18 1 0.00 0.13 0.00 -0.03 0.00 0.00 0.00 -0.03 0.00 19 1 0.00 0.15 0.00 0.02 0.00 -0.02 0.00 -0.03 0.00 20 1 0.00 0.05 0.08 0.03 -0.22 -0.22 -0.03 -0.44 -0.15 21 1 -0.04 0.21 0.10 -0.01 0.11 0.09 -0.05 0.41 0.14 22 1 0.00 0.05 -0.08 0.03 0.22 -0.22 0.03 -0.44 0.15 23 1 0.04 0.21 -0.10 -0.01 -0.11 0.09 0.05 0.41 -0.14 34 35 36 A A A Frequencies -- 1145.3078 1161.6904 1194.8179 Red. masses -- 2.7313 2.0771 1.7135 Frc consts -- 2.1109 1.6515 1.4412 IR Inten -- 116.1674 63.8543 4.3693 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 -0.07 0.04 -0.01 0.10 0.00 -0.03 0.07 2 6 0.02 -0.01 0.03 -0.01 0.01 -0.05 0.00 0.13 -0.05 3 6 -0.03 0.00 0.02 -0.02 -0.02 -0.01 0.01 0.00 -0.01 4 6 0.02 0.01 0.03 -0.01 -0.01 -0.05 0.00 -0.13 -0.05 5 6 -0.03 0.00 0.02 -0.02 0.02 -0.01 0.01 0.00 -0.01 6 6 -0.02 0.03 -0.07 0.04 0.01 0.10 0.00 0.03 0.07 7 6 0.19 0.00 -0.02 0.01 -0.11 -0.05 -0.04 0.02 -0.02 8 6 0.19 0.00 -0.02 0.01 0.11 -0.05 -0.04 -0.02 -0.02 9 8 -0.13 0.00 0.06 -0.07 0.03 0.05 -0.02 0.04 0.03 10 8 -0.13 0.00 0.06 -0.07 -0.03 0.05 -0.02 -0.04 0.03 11 6 0.10 0.00 -0.06 0.11 0.00 -0.07 0.04 0.00 -0.03 12 1 -0.27 -0.32 0.08 0.06 0.07 0.06 0.16 0.21 -0.05 13 1 -0.27 0.32 0.08 0.06 -0.07 0.06 0.16 -0.21 -0.05 14 1 0.02 0.01 0.14 0.25 0.03 -0.31 -0.04 0.01 0.32 15 1 0.02 -0.01 0.14 0.25 -0.03 -0.31 -0.04 -0.01 0.32 16 1 -0.19 -0.14 -0.06 -0.02 -0.21 -0.09 0.26 -0.23 -0.12 17 1 -0.19 0.14 -0.06 -0.02 0.21 -0.09 0.26 0.23 -0.12 18 1 -0.11 0.00 -0.01 -0.02 0.00 -0.03 0.02 0.00 -0.02 19 1 0.05 0.00 -0.02 0.08 0.00 -0.08 0.02 0.00 -0.02 20 1 0.03 -0.05 -0.03 -0.01 0.16 0.07 0.02 -0.25 -0.16 21 1 -0.01 -0.29 -0.27 0.00 0.35 0.27 0.00 -0.23 -0.14 22 1 0.03 0.05 -0.03 -0.01 -0.16 0.07 0.02 0.25 -0.16 23 1 -0.01 0.29 -0.27 0.00 -0.35 0.27 0.00 0.23 -0.14 37 38 39 A A A Frequencies -- 1210.5100 1213.0384 1218.2921 Red. masses -- 2.2042 1.4857 1.6188 Frc consts -- 1.9030 1.2880 1.4156 IR Inten -- 0.1434 1.8740 9.7351 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 -0.14 0.07 0.02 -0.03 -0.09 -0.01 -0.04 2 6 0.00 0.00 0.08 -0.01 0.00 0.02 0.02 -0.05 0.02 3 6 0.01 -0.02 0.02 -0.04 0.00 0.01 0.02 -0.01 0.00 4 6 0.00 0.00 -0.08 0.01 0.00 -0.02 0.02 0.05 0.02 5 6 -0.01 -0.02 -0.02 0.04 0.00 -0.01 0.02 0.01 0.00 6 6 0.04 -0.02 0.14 -0.07 0.02 0.03 -0.09 0.01 -0.04 7 6 0.10 0.07 0.10 0.01 -0.06 -0.02 0.03 0.10 0.00 8 6 -0.10 0.07 -0.10 -0.01 -0.06 0.02 0.03 -0.10 0.00 9 8 0.00 -0.01 0.01 -0.03 0.05 0.04 -0.03 0.03 0.03 10 8 0.00 -0.01 -0.01 0.03 0.05 -0.04 -0.03 -0.03 0.03 11 6 0.00 -0.01 0.00 0.00 -0.05 0.00 0.02 0.00 -0.02 12 1 0.08 0.09 0.00 0.05 0.04 -0.03 0.11 0.18 -0.12 13 1 -0.08 0.09 0.00 -0.05 0.04 0.03 0.11 -0.18 -0.12 14 1 0.12 -0.01 -0.41 0.08 0.02 -0.24 0.01 0.01 -0.24 15 1 -0.12 -0.01 0.41 -0.08 0.02 0.24 0.01 -0.01 -0.24 16 1 -0.25 -0.38 -0.12 -0.42 0.34 0.17 0.50 -0.06 -0.07 17 1 0.25 -0.38 0.12 0.42 0.34 -0.17 0.50 0.06 -0.07 18 1 0.00 0.10 0.00 0.00 -0.32 0.00 -0.06 0.00 0.00 19 1 0.00 -0.02 0.00 0.00 -0.20 0.00 -0.02 0.00 0.08 20 1 -0.01 0.00 -0.03 -0.03 0.07 0.08 -0.03 0.22 0.19 21 1 0.03 0.12 0.11 0.00 -0.05 -0.06 -0.01 0.02 -0.03 22 1 0.01 0.00 0.03 0.03 0.07 -0.08 -0.03 -0.22 0.19 23 1 -0.03 0.12 -0.11 0.00 -0.05 0.06 -0.01 -0.02 -0.03 40 41 42 A A A Frequencies -- 1230.7464 1241.2913 1262.7282 Red. masses -- 1.4892 1.7885 1.6017 Frc consts -- 1.3290 1.6236 1.5048 IR Inten -- 0.6268 3.0090 0.0052 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.01 -0.06 0.07 0.06 -0.05 0.08 0.01 -0.09 2 6 0.02 0.00 0.03 -0.02 -0.08 0.05 -0.02 0.01 0.05 3 6 0.02 0.02 0.01 -0.01 0.01 0.01 -0.02 -0.01 0.02 4 6 -0.02 0.00 -0.03 -0.02 0.08 0.05 0.02 0.01 -0.05 5 6 -0.02 0.02 -0.01 -0.01 -0.01 0.01 0.02 -0.01 -0.02 6 6 0.12 0.01 0.06 0.07 -0.06 -0.05 -0.08 0.01 0.09 7 6 0.00 -0.05 0.00 -0.08 -0.08 -0.01 -0.06 -0.03 -0.02 8 6 0.00 -0.05 0.00 -0.08 0.08 -0.01 0.06 -0.03 0.02 9 8 -0.01 0.01 0.00 -0.02 0.03 0.02 0.03 -0.01 -0.03 10 8 0.01 0.01 0.00 -0.02 -0.03 0.02 -0.03 -0.01 0.03 11 6 0.00 0.01 0.00 0.04 0.00 -0.03 0.00 -0.02 0.00 12 1 -0.12 -0.18 0.09 -0.16 -0.24 0.07 0.10 0.12 -0.04 13 1 0.12 -0.18 -0.09 -0.16 0.24 0.07 -0.10 0.12 0.04 14 1 -0.47 0.00 -0.22 0.07 -0.04 0.04 0.12 0.01 -0.26 15 1 0.47 0.00 0.22 0.07 0.04 0.04 -0.12 0.01 0.26 16 1 0.20 0.23 0.11 0.51 0.08 0.04 0.45 0.12 0.04 17 1 -0.20 0.23 -0.11 0.51 -0.08 0.04 -0.45 0.12 -0.04 18 1 0.00 -0.16 0.00 0.08 0.00 -0.02 0.00 0.32 0.00 19 1 0.00 -0.12 0.00 0.05 0.00 -0.09 0.00 0.34 0.00 20 1 0.02 -0.05 -0.09 0.03 -0.21 -0.20 -0.10 -0.01 0.12 21 1 0.03 0.04 0.11 0.01 -0.07 -0.03 0.06 -0.09 0.00 22 1 -0.02 -0.05 0.09 0.03 0.21 -0.20 0.10 -0.01 -0.12 23 1 -0.03 0.04 -0.11 0.01 0.07 -0.03 -0.06 -0.09 0.00 43 44 45 A A A Frequencies -- 1265.7147 1283.8590 1287.7167 Red. masses -- 1.9364 1.1919 1.1448 Frc consts -- 1.8278 1.1575 1.1184 IR Inten -- 3.3420 10.5392 2.1222 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 -0.04 0.03 0.01 -0.02 0.03 0.00 -0.01 0.01 2 6 -0.02 -0.02 0.00 0.00 0.01 0.05 0.00 -0.02 -0.02 3 6 -0.05 0.01 0.01 -0.05 0.04 0.02 0.00 0.00 0.00 4 6 -0.02 0.02 0.00 0.00 0.01 -0.05 0.00 0.02 -0.02 5 6 -0.05 -0.01 0.01 0.05 0.04 -0.02 0.00 0.00 0.00 6 6 0.14 0.04 0.03 -0.01 -0.02 -0.03 0.00 0.01 0.01 7 6 -0.01 0.13 -0.01 0.01 0.01 0.00 0.03 0.02 -0.01 8 6 -0.01 -0.13 -0.01 -0.01 0.01 0.00 0.03 -0.02 -0.01 9 8 0.00 0.02 0.00 0.00 0.00 0.00 -0.02 0.01 0.01 10 8 0.00 -0.02 0.00 0.00 0.00 0.00 -0.02 -0.01 0.01 11 6 0.00 0.00 -0.01 0.00 0.00 0.00 -0.07 0.00 0.05 12 1 -0.10 -0.12 0.10 -0.14 -0.23 0.07 0.00 0.01 0.00 13 1 -0.10 0.12 0.10 0.14 -0.23 -0.07 0.00 -0.01 0.00 14 1 -0.47 0.01 -0.27 -0.02 -0.02 0.11 -0.04 0.00 -0.07 15 1 -0.47 -0.01 -0.27 0.02 -0.02 -0.11 -0.04 0.00 -0.07 16 1 -0.02 -0.21 -0.13 -0.08 -0.04 -0.02 0.00 -0.04 -0.03 17 1 -0.02 0.21 -0.13 0.08 -0.04 0.02 0.00 0.04 -0.03 18 1 -0.12 0.00 0.01 0.00 0.03 0.00 0.67 0.00 -0.07 19 1 -0.05 0.00 0.15 0.00 0.03 0.00 0.14 0.00 -0.64 20 1 0.05 -0.09 -0.15 -0.29 -0.06 0.34 -0.10 -0.09 0.07 21 1 0.00 0.09 0.08 0.25 -0.09 0.35 0.09 -0.09 0.08 22 1 0.05 0.08 -0.15 0.29 -0.06 -0.34 -0.10 0.09 0.07 23 1 0.00 -0.09 0.08 -0.25 -0.09 -0.35 0.09 0.09 0.08 46 47 48 A A A Frequencies -- 1290.3772 1295.4249 1298.4626 Red. masses -- 1.4996 1.1759 1.5954 Frc consts -- 1.4712 1.1627 1.5848 IR Inten -- 4.2431 14.7067 11.3656 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.02 0.03 0.01 -0.01 -0.03 0.04 -0.01 -0.03 2 6 0.01 0.06 -0.02 -0.01 0.06 0.04 -0.01 -0.02 0.03 3 6 0.09 -0.06 -0.05 -0.01 0.00 0.01 -0.02 0.01 0.01 4 6 -0.01 0.06 0.02 -0.01 -0.06 0.04 0.01 -0.02 -0.03 5 6 -0.09 -0.06 0.05 -0.01 0.00 0.01 0.02 0.01 -0.01 6 6 0.04 0.02 -0.03 0.01 0.01 -0.03 -0.04 -0.01 0.03 7 6 -0.02 0.00 0.00 0.00 0.00 0.00 -0.08 0.04 0.03 8 6 0.02 0.00 0.00 0.00 0.00 0.00 0.08 0.04 -0.03 9 8 -0.02 0.00 0.01 -0.01 0.00 0.00 -0.04 -0.03 0.01 10 8 0.02 0.00 -0.01 -0.01 0.00 0.00 0.04 -0.03 -0.01 11 6 0.00 0.02 0.00 -0.02 0.00 0.02 0.00 0.14 0.00 12 1 0.19 0.34 -0.10 -0.02 -0.02 0.00 -0.01 -0.02 0.01 13 1 -0.19 0.34 0.10 -0.02 0.02 0.00 0.01 -0.02 -0.01 14 1 0.01 0.01 -0.08 -0.03 0.01 0.11 0.10 -0.01 -0.01 15 1 -0.01 0.01 0.08 -0.03 -0.01 0.11 -0.10 -0.01 0.01 16 1 -0.01 0.01 0.00 0.06 0.00 0.00 0.25 -0.12 -0.06 17 1 0.01 0.01 0.00 0.06 0.00 0.00 -0.25 -0.12 0.06 18 1 0.00 -0.15 0.00 0.24 0.00 -0.02 0.00 -0.58 0.00 19 1 0.00 -0.14 0.00 0.05 0.00 -0.23 0.00 -0.63 0.00 20 1 -0.20 -0.33 0.04 0.28 0.31 -0.17 -0.01 0.08 0.06 21 1 0.21 -0.28 0.13 -0.27 0.33 -0.18 -0.01 0.05 0.01 22 1 0.20 -0.33 -0.04 0.28 -0.31 -0.17 0.01 0.08 -0.06 23 1 -0.21 -0.29 -0.13 -0.27 -0.33 -0.18 0.01 0.05 -0.01 49 50 51 A A A Frequencies -- 1300.1877 1327.6558 1740.6948 Red. masses -- 1.4982 1.6350 8.4055 Frc consts -- 1.4922 1.6980 15.0058 IR Inten -- 25.0433 14.6226 0.0880 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.03 0.11 0.03 -0.06 -0.03 0.00 -0.04 0.00 2 6 0.00 -0.08 0.02 0.00 0.09 -0.08 0.00 0.01 0.00 3 6 0.03 0.00 -0.02 -0.07 0.05 0.04 -0.04 0.58 0.02 4 6 0.00 0.08 0.02 0.00 0.09 0.08 0.00 -0.01 0.00 5 6 0.03 0.00 -0.02 0.07 0.05 -0.04 -0.04 -0.58 0.02 6 6 -0.05 -0.03 0.10 -0.03 -0.06 0.03 0.00 0.04 0.00 7 6 0.00 0.00 -0.01 0.01 0.02 0.02 0.00 0.01 0.00 8 6 0.00 0.00 -0.01 -0.01 0.02 -0.02 0.00 -0.01 0.00 9 8 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 12 1 0.08 0.06 -0.01 -0.13 -0.23 0.07 0.26 -0.15 -0.13 13 1 0.08 -0.06 -0.01 0.13 -0.23 -0.07 0.26 0.15 -0.13 14 1 0.07 -0.02 -0.32 0.02 -0.03 -0.13 0.21 -0.01 -0.11 15 1 0.07 0.02 -0.32 -0.02 -0.03 0.13 0.21 0.01 -0.11 16 1 -0.14 -0.02 -0.02 0.00 -0.07 -0.03 0.00 -0.01 0.00 17 1 -0.14 0.02 -0.02 0.00 -0.07 0.03 0.00 0.01 0.00 18 1 0.03 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 19 1 0.01 0.00 -0.03 0.00 -0.04 0.00 0.00 0.00 0.00 20 1 0.18 -0.09 -0.32 0.00 -0.36 -0.23 0.00 0.01 0.01 21 1 -0.14 -0.12 -0.40 0.02 -0.36 -0.25 0.00 0.01 0.01 22 1 0.18 0.09 -0.32 0.00 -0.36 0.23 0.00 -0.01 0.01 23 1 -0.14 0.12 -0.40 -0.02 -0.36 0.25 0.00 -0.01 0.01 52 53 54 A A A Frequencies -- 2655.8660 2665.6506 2687.6210 Red. masses -- 1.0904 1.0812 1.0920 Frc consts -- 4.5315 4.5266 4.6476 IR Inten -- 19.9814 0.1382 85.0434 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.06 0.00 0.00 -0.06 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 -0.06 0.00 0.00 -0.06 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.05 0.00 -0.07 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.02 17 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.02 18 1 0.10 0.00 0.84 0.00 0.00 0.00 0.00 0.00 -0.01 19 1 0.51 0.00 0.11 0.00 0.00 0.00 0.06 0.00 0.02 20 1 0.00 0.00 0.00 0.35 -0.18 0.27 0.34 -0.18 0.27 21 1 -0.02 -0.01 0.01 0.42 0.19 -0.24 0.42 0.20 -0.24 22 1 0.00 0.00 0.00 -0.35 -0.18 -0.27 0.34 0.18 0.27 23 1 -0.02 0.01 0.01 -0.42 0.19 0.24 0.42 -0.20 -0.24 55 56 57 A A A Frequencies -- 2693.2008 2699.5281 2701.9584 Red. masses -- 1.0671 1.0564 1.0532 Frc consts -- 4.5604 4.5358 4.5303 IR Inten -- 17.4803 54.8672 36.2859 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 -0.01 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 7 6 0.00 0.02 -0.04 0.00 -0.01 0.04 0.00 0.01 -0.03 8 6 0.00 0.02 0.04 0.00 0.01 0.04 0.00 -0.01 -0.03 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 -0.03 0.00 0.01 -0.04 0.00 0.01 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.05 0.00 0.00 0.06 0.00 0.00 -0.08 0.00 15 1 0.00 0.05 0.00 0.00 -0.06 0.00 0.00 0.08 0.00 16 1 0.01 -0.28 0.64 -0.01 0.22 -0.50 0.01 -0.17 0.39 17 1 -0.01 -0.28 -0.64 -0.01 -0.22 -0.50 0.01 0.17 0.39 18 1 0.00 0.00 0.00 -0.06 0.00 -0.34 -0.07 0.00 -0.40 19 1 0.00 0.00 0.00 0.50 0.00 0.14 0.64 0.00 0.18 20 1 0.01 0.00 0.00 -0.01 0.00 -0.01 -0.03 0.01 -0.02 21 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 0.01 22 1 -0.01 0.00 0.00 -0.01 0.00 -0.01 -0.03 -0.01 -0.02 23 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.01 58 59 60 A A A Frequencies -- 2717.2427 2718.6816 2745.6713 Red. masses -- 1.0676 1.0683 1.0519 Frc consts -- 4.6441 4.6521 4.6720 IR Inten -- 94.9878 2.9307 28.1512 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 0.00 0.00 0.05 0.00 0.00 0.00 -0.01 2 6 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 -0.03 -0.03 3 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.03 0.03 5 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.05 0.00 0.00 -0.05 0.00 0.00 0.00 0.01 7 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.03 -0.02 -0.01 0.05 -0.04 -0.02 0.00 0.00 0.00 13 1 -0.03 -0.02 0.01 0.05 0.04 -0.02 0.00 0.00 0.00 14 1 -0.02 0.70 0.01 -0.02 0.69 0.01 0.00 0.05 0.00 15 1 0.02 0.70 -0.01 -0.02 -0.69 0.01 0.00 0.05 0.00 16 1 0.00 0.02 -0.05 0.00 -0.04 0.09 0.00 0.00 0.00 17 1 0.00 0.02 0.05 0.00 0.04 0.09 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.03 0.00 0.01 0.00 0.00 0.00 20 1 0.03 -0.01 0.02 0.04 -0.02 0.03 -0.40 0.18 -0.28 21 1 -0.03 -0.01 0.01 -0.04 -0.02 0.02 0.40 0.16 -0.20 22 1 -0.03 -0.01 -0.02 0.04 0.02 0.03 0.40 0.18 0.28 23 1 0.03 -0.01 -0.01 -0.04 0.02 0.02 -0.40 0.16 0.20 61 62 63 A A A Frequencies -- 2746.0640 2764.8577 2777.5138 Red. masses -- 1.0451 1.0716 1.0845 Frc consts -- 4.6432 4.8266 4.9294 IR Inten -- 41.9067 96.0879 89.2513 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 2 6 0.00 -0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.04 0.04 -0.02 -0.04 -0.04 0.02 4 6 0.00 0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 -0.04 0.04 0.02 -0.04 0.04 0.02 6 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.03 0.02 0.01 0.51 -0.42 -0.25 0.50 -0.42 -0.25 13 1 -0.03 -0.02 0.01 -0.51 -0.42 0.25 0.50 0.42 -0.25 14 1 0.00 -0.07 0.00 0.00 -0.04 0.00 0.00 -0.07 0.00 15 1 0.00 0.07 0.00 0.00 -0.04 0.00 0.00 0.07 0.00 16 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 17 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 18 1 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 20 1 0.40 -0.18 0.28 0.00 0.00 0.00 0.02 -0.01 0.01 21 1 -0.39 -0.16 0.20 0.00 0.00 0.00 -0.02 -0.01 0.01 22 1 0.41 0.18 0.28 0.00 0.00 0.00 0.02 0.01 0.01 23 1 -0.39 0.16 0.20 0.00 0.00 0.00 -0.02 0.01 0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 8 and mass 15.99491 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 904.705491523.173911667.72287 X 0.99996 0.00000 -0.00872 Y 0.00000 1.00000 0.00000 Z 0.00872 0.00000 0.99996 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09574 0.05686 0.05194 Rotational constants (GHZ): 1.99484 1.18486 1.08216 Zero-point vibrational energy 484663.7 (Joules/Mol) 115.83739 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 149.61 224.74 325.77 331.93 478.68 (Kelvin) 502.76 534.87 657.77 768.97 820.80 895.27 994.29 1077.44 1141.95 1189.69 1287.71 1305.29 1329.80 1374.76 1388.80 1394.48 1427.24 1431.06 1490.15 1509.18 1519.86 1546.83 1561.48 1568.18 1572.90 1606.83 1626.20 1634.85 1647.84 1671.41 1719.07 1741.65 1745.29 1752.85 1770.77 1785.94 1816.78 1821.08 1847.18 1852.73 1856.56 1863.83 1868.20 1870.68 1910.20 2504.47 3821.19 3835.27 3866.88 3874.91 3884.01 3887.51 3909.50 3911.57 3950.40 3950.97 3978.01 3996.22 Zero-point correction= 0.184599 (Hartree/Particle) Thermal correction to Energy= 0.192916 Thermal correction to Enthalpy= 0.193861 Thermal correction to Gibbs Free Energy= 0.151647 Sum of electronic and zero-point Energies= 0.070927 Sum of electronic and thermal Energies= 0.079245 Sum of electronic and thermal Enthalpies= 0.080189 Sum of electronic and thermal Free Energies= 0.037976 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 121.057 35.040 88.846 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.220 Vibrational 119.279 29.078 18.658 Vibration 1 0.605 1.946 3.378 Vibration 2 0.620 1.896 2.595 Vibration 3 0.650 1.801 1.907 Vibration 4 0.652 1.794 1.873 Vibration 5 0.715 1.610 1.247 Vibration 6 0.727 1.576 1.169 Vibration 7 0.743 1.530 1.073 Vibration 8 0.815 1.345 0.774 Vibration 9 0.889 1.174 0.577 Vibration 10 0.927 1.095 0.503 Q Log10(Q) Ln(Q) Total Bot 0.176735D-69 -69.752677 -160.611474 Total V=0 0.143424D+16 15.156621 34.899410 Vib (Bot) 0.441781D-83 -83.354793 -191.931504 Vib (Bot) 1 0.197209D+01 0.294926 0.679092 Vib (Bot) 2 0.129575D+01 0.112520 0.259087 Vib (Bot) 3 0.871229D+00 -0.059868 -0.137850 Vib (Bot) 4 0.853455D+00 -0.068819 -0.158462 Vib (Bot) 5 0.560670D+00 -0.251292 -0.578622 Vib (Bot) 6 0.528191D+00 -0.277209 -0.638298 Vib (Bot) 7 0.489144D+00 -0.310563 -0.715098 Vib (Bot) 8 0.372908D+00 -0.428398 -0.986422 Vib (Bot) 9 0.297987D+00 -0.525803 -1.210706 Vib (Bot) 10 0.269652D+00 -0.569196 -1.310622 Vib (V=0) 0.358513D+02 1.554505 3.579380 Vib (V=0) 1 0.253448D+01 0.403890 0.929990 Vib (V=0) 2 0.188887D+01 0.276202 0.635979 Vib (V=0) 3 0.150451D+01 0.177395 0.408467 Vib (V=0) 4 0.148913D+01 0.172934 0.398195 Vib (V=0) 5 0.125123D+01 0.097338 0.224130 Vib (V=0) 6 0.122731D+01 0.088956 0.204828 Vib (V=0) 7 0.119947D+01 0.078990 0.181882 Vib (V=0) 8 0.112375D+01 0.050669 0.116669 Vib (V=0) 9 0.108206D+01 0.034252 0.078868 Vib (V=0) 10 0.106808D+01 0.028603 0.065861 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.542671D+06 5.734537 13.204259 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000011002 -0.000017703 -0.000026729 2 6 -0.000007599 -0.000000240 0.000029319 3 6 0.000002222 0.000014166 0.000011800 4 6 -0.000005856 0.000000100 0.000029795 5 6 0.000001961 -0.000014353 0.000011794 6 6 -0.000009200 0.000017420 -0.000026449 7 6 0.000018644 0.000005192 0.000001928 8 6 0.000018281 -0.000005333 0.000001767 9 8 -0.000008529 0.000002034 0.000009607 10 8 -0.000009042 -0.000002248 0.000009987 11 6 0.000013463 0.000000323 -0.000007256 12 1 -0.000000657 0.000006193 -0.000005054 13 1 -0.000000517 -0.000005997 -0.000005158 14 1 -0.000000736 -0.000010249 0.000000008 15 1 -0.000000875 0.000010442 -0.000000016 16 1 -0.000002596 -0.000003393 -0.000002412 17 1 -0.000002705 0.000003511 -0.000002198 18 1 -0.000002319 0.000000011 -0.000001620 19 1 -0.000005801 0.000000051 -0.000000360 20 1 -0.000000168 0.000000859 -0.000006430 21 1 0.000005132 0.000001380 -0.000008186 22 1 0.000001569 -0.000000775 -0.000007702 23 1 0.000006331 -0.000001392 -0.000006434 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029795 RMS 0.000009942 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000015002 RMS 0.000003470 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00304 0.00344 0.00345 0.01023 0.01400 Eigenvalues --- 0.01801 0.02106 0.02270 0.02288 0.03035 Eigenvalues --- 0.03079 0.03178 0.03335 0.03682 0.03890 Eigenvalues --- 0.04049 0.04118 0.04837 0.05031 0.05661 Eigenvalues --- 0.05791 0.06188 0.06268 0.06547 0.06943 Eigenvalues --- 0.07119 0.07349 0.07768 0.07934 0.08604 Eigenvalues --- 0.09080 0.09305 0.09597 0.09654 0.10126 Eigenvalues --- 0.14224 0.16039 0.18333 0.22460 0.23195 Eigenvalues --- 0.23603 0.24378 0.25006 0.25119 0.25240 Eigenvalues --- 0.25359 0.25400 0.25567 0.25907 0.26704 Eigenvalues --- 0.27437 0.28126 0.29565 0.29835 0.30201 Eigenvalues --- 0.30690 0.31716 0.33276 0.33299 0.34921 Eigenvalues --- 0.41820 0.46289 0.64359 Angle between quadratic step and forces= 64.46 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00007830 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93032 0.00002 0.00000 0.00009 0.00009 2.93041 R2 2.86816 0.00000 0.00000 -0.00003 -0.00003 2.86813 R3 2.93627 -0.00001 0.00000 -0.00007 -0.00007 2.93619 R4 2.09214 0.00001 0.00000 0.00004 0.00004 2.09218 R5 2.91804 0.00000 0.00000 0.00000 0.00000 2.91803 R6 2.08552 0.00000 0.00000 -0.00001 -0.00001 2.08550 R7 2.08780 -0.00001 0.00000 -0.00005 -0.00005 2.08775 R8 2.53607 0.00000 0.00000 0.00002 0.00002 2.53609 R9 2.03746 0.00000 0.00000 -0.00001 -0.00001 2.03745 R10 2.93033 0.00001 0.00000 0.00009 0.00009 2.93041 R11 2.08552 0.00000 0.00000 -0.00002 -0.00002 2.08550 R12 2.08779 -0.00001 0.00000 -0.00004 -0.00004 2.08775 R13 2.86816 0.00000 0.00000 -0.00003 -0.00003 2.86813 R14 2.03746 0.00000 0.00000 -0.00001 -0.00001 2.03745 R15 2.93626 -0.00001 0.00000 -0.00007 -0.00007 2.93619 R16 2.09214 0.00001 0.00000 0.00004 0.00004 2.09218 R17 2.94328 0.00000 0.00000 0.00000 0.00000 2.94328 R18 2.72838 0.00001 0.00000 0.00004 0.00004 2.72841 R19 2.09154 0.00000 0.00000 0.00000 0.00000 2.09154 R20 2.72838 0.00001 0.00000 0.00004 0.00004 2.72841 R21 2.09154 0.00000 0.00000 0.00000 0.00000 2.09154 R22 2.71856 0.00000 0.00000 -0.00003 -0.00003 2.71853 R23 2.71856 -0.00001 0.00000 -0.00003 -0.00003 2.71853 R24 2.07698 0.00000 0.00000 0.00000 0.00000 2.07698 R25 2.07756 0.00001 0.00000 0.00003 0.00003 2.07759 A1 1.87393 0.00000 0.00000 -0.00005 -0.00005 1.87389 A2 1.90740 0.00000 0.00000 0.00002 0.00002 1.90742 A3 1.93131 0.00000 0.00000 -0.00004 -0.00004 1.93128 A4 1.84536 0.00000 0.00000 0.00006 0.00006 1.84541 A5 1.97471 0.00000 0.00000 0.00001 0.00001 1.97472 A6 1.92791 0.00000 0.00000 0.00000 0.00000 1.92791 A7 1.91983 0.00000 0.00000 -0.00002 -0.00002 1.91981 A8 1.91169 0.00000 0.00000 -0.00009 -0.00009 1.91160 A9 1.90696 0.00000 0.00000 -0.00002 -0.00002 1.90694 A10 1.92925 0.00000 0.00000 0.00000 0.00000 1.92925 A11 1.93614 0.00000 0.00000 0.00004 0.00004 1.93618 A12 1.85893 0.00000 0.00000 0.00009 0.00009 1.85901 A13 1.99983 0.00000 0.00000 -0.00001 -0.00001 1.99982 A14 2.07996 0.00001 0.00000 0.00007 0.00007 2.08004 A15 2.20328 -0.00001 0.00000 -0.00006 -0.00006 2.20322 A16 1.91983 0.00000 0.00000 -0.00002 -0.00002 1.91981 A17 1.92924 0.00000 0.00000 0.00001 0.00001 1.92925 A18 1.93615 0.00000 0.00000 0.00003 0.00003 1.93618 A19 1.91166 0.00000 0.00000 -0.00005 -0.00005 1.91160 A20 1.90699 0.00000 0.00000 -0.00006 -0.00006 1.90694 A21 1.85893 0.00000 0.00000 0.00008 0.00008 1.85901 A22 1.99982 0.00000 0.00000 -0.00001 -0.00001 1.99982 A23 2.20328 -0.00001 0.00000 -0.00006 -0.00006 2.20322 A24 2.07996 0.00001 0.00000 0.00007 0.00007 2.08004 A25 1.87390 0.00000 0.00000 -0.00001 -0.00001 1.87389 A26 1.90743 0.00000 0.00000 -0.00001 -0.00001 1.90742 A27 1.93131 0.00000 0.00000 -0.00003 -0.00003 1.93128 A28 1.84536 0.00000 0.00000 0.00006 0.00006 1.84541 A29 1.97472 0.00000 0.00000 0.00001 0.00001 1.97472 A30 1.92791 0.00000 0.00000 0.00000 0.00000 1.92791 A31 1.91452 0.00000 0.00000 0.00000 0.00000 1.91452 A32 1.95090 0.00000 0.00000 -0.00004 -0.00004 1.95086 A33 1.95092 0.00000 0.00000 0.00007 0.00007 1.95099 A34 1.83638 0.00000 0.00000 0.00001 0.00001 1.83639 A35 1.99178 0.00000 0.00000 -0.00005 -0.00005 1.99173 A36 1.81452 0.00000 0.00000 0.00000 0.00000 1.81452 A37 1.91453 0.00000 0.00000 0.00000 0.00000 1.91452 A38 1.95090 0.00000 0.00000 -0.00004 -0.00004 1.95086 A39 1.95091 0.00000 0.00000 0.00008 0.00008 1.95099 A40 1.83639 0.00000 0.00000 0.00000 0.00000 1.83639 A41 1.99178 0.00000 0.00000 -0.00004 -0.00004 1.99173 A42 1.81452 0.00000 0.00000 0.00000 0.00000 1.81452 A43 1.91064 0.00000 0.00000 0.00002 0.00002 1.91066 A44 1.91064 0.00000 0.00000 0.00002 0.00002 1.91066 A45 1.87053 0.00000 0.00000 0.00006 0.00006 1.87058 A46 1.91196 0.00000 0.00000 -0.00001 -0.00001 1.91196 A47 1.87352 0.00000 0.00000 0.00001 0.00001 1.87353 A48 1.91196 0.00000 0.00000 -0.00001 -0.00001 1.91196 A49 1.87352 0.00000 0.00000 0.00001 0.00001 1.87353 A50 2.01663 0.00000 0.00000 -0.00005 -0.00005 2.01658 D1 -0.95489 0.00000 0.00000 -0.00011 -0.00011 -0.95500 D2 1.16889 0.00000 0.00000 -0.00017 -0.00017 1.16872 D3 -3.08417 0.00000 0.00000 -0.00013 -0.00013 -3.08430 D4 1.03881 0.00000 0.00000 -0.00005 -0.00005 1.03876 D5 -3.12059 0.00000 0.00000 -0.00012 -0.00012 -3.12071 D6 -1.09047 0.00000 0.00000 -0.00008 -0.00008 -1.09055 D7 -3.11766 0.00000 0.00000 -0.00007 -0.00007 -3.11773 D8 -0.99388 0.00000 0.00000 -0.00013 -0.00013 -0.99401 D9 1.03624 0.00000 0.00000 -0.00009 -0.00009 1.03615 D10 1.00379 0.00000 0.00000 0.00006 0.00006 1.00385 D11 -2.12252 0.00000 0.00000 -0.00006 -0.00006 -2.12258 D12 -1.03111 0.00000 0.00000 0.00003 0.00003 -1.03109 D13 2.12576 0.00000 0.00000 -0.00009 -0.00009 2.12567 D14 3.13985 0.00000 0.00000 -0.00001 -0.00001 3.13984 D15 0.01354 0.00000 0.00000 -0.00013 -0.00013 0.01341 D16 -1.03551 0.00000 0.00000 -0.00002 -0.00002 -1.03553 D17 0.99447 0.00000 0.00000 -0.00003 -0.00003 0.99443 D18 3.02028 0.00000 0.00000 -0.00001 -0.00001 3.02026 D19 0.97660 0.00000 0.00000 -0.00003 -0.00003 0.97657 D20 3.00658 0.00000 0.00000 -0.00005 -0.00005 3.00653 D21 -1.25079 0.00000 0.00000 -0.00003 -0.00003 -1.25082 D22 3.11892 0.00000 0.00000 0.00001 0.00001 3.11893 D23 -1.13429 0.00000 0.00000 0.00000 0.00000 -1.13429 D24 0.89152 0.00000 0.00000 0.00002 0.00002 0.89154 D25 -0.00009 0.00000 0.00000 0.00009 0.00009 0.00000 D26 2.11315 0.00000 0.00000 0.00002 0.00002 2.11317 D27 -2.11199 0.00000 0.00000 0.00015 0.00015 -2.11184 D28 -2.11337 0.00000 0.00000 0.00021 0.00021 -2.11317 D29 -0.00014 0.00000 0.00000 0.00014 0.00014 0.00000 D30 2.05790 0.00001 0.00000 0.00027 0.00027 2.05817 D31 2.11177 0.00000 0.00000 0.00007 0.00007 2.11184 D32 -2.05818 0.00000 0.00000 0.00000 0.00000 -2.05817 D33 -0.00013 0.00000 0.00000 0.00013 0.00013 0.00000 D34 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D35 -3.12505 0.00000 0.00000 -0.00012 -0.00012 -3.12518 D36 3.12504 0.00000 0.00000 0.00014 0.00014 3.12518 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 0.95502 0.00000 0.00000 -0.00002 -0.00002 0.95500 D39 -1.03869 0.00000 0.00000 -0.00007 -0.00007 -1.03876 D40 3.11777 0.00000 0.00000 -0.00004 -0.00004 3.11773 D41 -1.16873 0.00000 0.00000 0.00001 0.00001 -1.16872 D42 3.12075 0.00000 0.00000 -0.00004 -0.00004 3.12071 D43 0.99403 0.00000 0.00000 -0.00001 -0.00001 0.99401 D44 3.08433 0.00000 0.00000 -0.00003 -0.00003 3.08430 D45 1.09063 0.00000 0.00000 -0.00008 -0.00008 1.09055 D46 -1.03610 0.00000 0.00000 -0.00005 -0.00005 -1.03615 D47 -1.00380 0.00000 0.00000 -0.00005 -0.00005 -1.00385 D48 1.03113 0.00000 0.00000 -0.00004 -0.00004 1.03109 D49 -3.13984 0.00000 0.00000 0.00000 0.00000 -3.13984 D50 2.12250 0.00000 0.00000 0.00008 0.00008 2.12258 D51 -2.12575 0.00000 0.00000 0.00008 0.00008 -2.12567 D52 -0.01354 0.00000 0.00000 0.00012 0.00012 -0.01341 D53 1.03551 0.00000 0.00000 0.00003 0.00003 1.03553 D54 -0.99448 0.00000 0.00000 0.00005 0.00005 -0.99443 D55 -3.02029 0.00000 0.00000 0.00003 0.00003 -3.02026 D56 -0.97659 0.00000 0.00000 0.00002 0.00002 -0.97657 D57 -3.00657 0.00000 0.00000 0.00004 0.00004 -3.00653 D58 1.25080 0.00000 0.00000 0.00002 0.00002 1.25082 D59 -3.11891 0.00000 0.00000 -0.00003 -0.00003 -3.11893 D60 1.13429 0.00000 0.00000 0.00000 0.00000 1.13429 D61 -0.89152 0.00000 0.00000 -0.00003 -0.00003 -0.89154 D62 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D63 2.10104 0.00000 0.00000 -0.00004 -0.00004 2.10100 D64 -2.20441 0.00000 0.00000 -0.00005 -0.00005 -2.20446 D65 -2.10106 0.00000 0.00000 0.00006 0.00006 -2.10100 D66 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D67 1.97774 0.00000 0.00000 -0.00001 -0.00001 1.97773 D68 2.20438 0.00000 0.00000 0.00008 0.00008 2.20446 D69 -1.97775 0.00000 0.00000 0.00003 0.00003 -1.97773 D70 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D71 -1.88041 0.00000 0.00000 -0.00016 -0.00016 -1.88057 D72 0.19647 0.00000 0.00000 -0.00017 -0.00017 0.19630 D73 2.29555 0.00000 0.00000 -0.00022 -0.00022 2.29532 D74 1.88043 0.00000 0.00000 0.00014 0.00014 1.88057 D75 -0.19646 0.00000 0.00000 0.00016 0.00016 -0.19630 D76 -2.29553 0.00000 0.00000 0.00021 0.00021 -2.29532 D77 0.32290 0.00000 0.00000 -0.00027 -0.00027 0.32263 D78 -1.75009 0.00000 0.00000 -0.00029 -0.00029 -1.75037 D79 2.33091 0.00000 0.00000 -0.00023 -0.00023 2.33068 D80 -0.32290 0.00000 0.00000 0.00027 0.00027 -0.32263 D81 1.75008 0.00000 0.00000 0.00029 0.00029 1.75037 D82 -2.33091 0.00000 0.00000 0.00023 0.00023 -2.33068 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000513 0.001800 YES RMS Displacement 0.000078 0.001200 YES Predicted change in Energy=-1.019489D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5507 -DE/DX = 0.0 ! ! R2 R(1,3) 1.5178 -DE/DX = 0.0 ! ! R3 R(1,7) 1.5538 -DE/DX = 0.0 ! ! R4 R(1,15) 1.1071 -DE/DX = 0.0 ! ! R5 R(2,4) 1.5442 -DE/DX = 0.0 ! ! R6 R(2,22) 1.1036 -DE/DX = 0.0 ! ! R7 R(2,23) 1.1048 -DE/DX = 0.0 ! ! R8 R(3,5) 1.342 -DE/DX = 0.0 ! ! R9 R(3,13) 1.0782 -DE/DX = 0.0 ! ! R10 R(4,6) 1.5507 -DE/DX = 0.0 ! ! R11 R(4,20) 1.1036 -DE/DX = 0.0 ! ! R12 R(4,21) 1.1048 -DE/DX = 0.0 ! ! R13 R(5,6) 1.5178 -DE/DX = 0.0 ! ! R14 R(5,12) 1.0782 -DE/DX = 0.0 ! ! R15 R(6,8) 1.5538 -DE/DX = 0.0 ! ! R16 R(6,14) 1.1071 -DE/DX = 0.0 ! ! R17 R(7,8) 1.5575 -DE/DX = 0.0 ! ! R18 R(7,10) 1.4438 -DE/DX = 0.0 ! ! R19 R(7,16) 1.1068 -DE/DX = 0.0 ! ! R20 R(8,9) 1.4438 -DE/DX = 0.0 ! ! R21 R(8,17) 1.1068 -DE/DX = 0.0 ! ! R22 R(9,11) 1.4386 -DE/DX = 0.0 ! ! R23 R(10,11) 1.4386 -DE/DX = 0.0 ! ! R24 R(11,18) 1.0991 -DE/DX = 0.0 ! ! R25 R(11,19) 1.0994 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.3684 -DE/DX = 0.0 ! ! A2 A(2,1,7) 109.2858 -DE/DX = 0.0 ! ! A3 A(2,1,15) 110.656 -DE/DX = 0.0 ! ! A4 A(3,1,7) 105.7312 -DE/DX = 0.0 ! ! A5 A(3,1,15) 113.1428 -DE/DX = 0.0 ! ! A6 A(7,1,15) 110.4614 -DE/DX = 0.0 ! ! A7 A(1,2,4) 109.998 -DE/DX = 0.0 ! ! A8 A(1,2,22) 109.5318 -DE/DX = 0.0 ! ! A9 A(1,2,23) 109.2608 -DE/DX = 0.0 ! ! A10 A(4,2,22) 110.5377 -DE/DX = 0.0 ! ! A11 A(4,2,23) 110.9326 -DE/DX = 0.0 ! ! A12 A(22,2,23) 106.5086 -DE/DX = 0.0 ! ! A13 A(1,3,5) 114.5817 -DE/DX = 0.0 ! ! A14 A(1,3,13) 119.1731 -DE/DX = 0.0 ! ! A15 A(5,3,13) 126.2386 -DE/DX = 0.0 ! ! A16 A(2,4,6) 109.9981 -DE/DX = 0.0 ! ! A17 A(2,4,20) 110.537 -DE/DX = 0.0 ! ! A18 A(2,4,21) 110.933 -DE/DX = 0.0 ! ! A19 A(6,4,20) 109.5298 -DE/DX = 0.0 ! ! A20 A(6,4,21) 109.2627 -DE/DX = 0.0 ! ! A21 A(20,4,21) 106.5088 -DE/DX = 0.0 ! ! A22 A(3,5,6) 114.5814 -DE/DX = 0.0 ! ! A23 A(3,5,12) 126.2388 -DE/DX = 0.0 ! ! A24 A(6,5,12) 119.1732 -DE/DX = 0.0 ! ! A25 A(4,6,5) 107.3665 -DE/DX = 0.0 ! ! A26 A(4,6,8) 109.2878 -DE/DX = 0.0 ! ! A27 A(4,6,14) 110.6559 -DE/DX = 0.0 ! ! A28 A(5,6,8) 105.7313 -DE/DX = 0.0 ! ! A29 A(5,6,14) 113.143 -DE/DX = 0.0 ! ! A30 A(8,6,14) 110.4612 -DE/DX = 0.0 ! ! A31 A(1,7,8) 109.6939 -DE/DX = 0.0 ! ! A32 A(1,7,10) 111.7783 -DE/DX = 0.0 ! ! A33 A(1,7,16) 111.7794 -DE/DX = 0.0 ! ! A34 A(8,7,10) 105.217 -DE/DX = 0.0 ! ! A35 A(8,7,16) 114.1206 -DE/DX = 0.0 ! ! A36 A(10,7,16) 103.9645 -DE/DX = 0.0 ! ! A37 A(6,8,7) 109.6942 -DE/DX = 0.0 ! ! A38 A(6,8,9) 111.7783 -DE/DX = 0.0 ! ! A39 A(6,8,17) 111.7791 -DE/DX = 0.0 ! ! A40 A(7,8,9) 105.2172 -DE/DX = 0.0 ! ! A41 A(7,8,17) 114.1203 -DE/DX = 0.0 ! ! A42 A(9,8,17) 103.9644 -DE/DX = 0.0 ! ! A43 A(8,9,11) 109.4715 -DE/DX = 0.0 ! ! A44 A(7,10,11) 109.4716 -DE/DX = 0.0 ! ! A45 A(9,11,10) 107.1733 -DE/DX = 0.0 ! ! A46 A(9,11,18) 109.5474 -DE/DX = 0.0 ! ! A47 A(9,11,19) 107.3449 -DE/DX = 0.0 ! ! A48 A(10,11,18) 109.5474 -DE/DX = 0.0 ! ! A49 A(10,11,19) 107.3448 -DE/DX = 0.0 ! ! A50 A(18,11,19) 115.5442 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) -54.7111 -DE/DX = 0.0 ! ! D2 D(3,1,2,22) 66.9726 -DE/DX = 0.0 ! ! D3 D(3,1,2,23) -176.71 -DE/DX = 0.0 ! ! D4 D(7,1,2,4) 59.5196 -DE/DX = 0.0 ! ! D5 D(7,1,2,22) -178.7967 -DE/DX = 0.0 ! ! D6 D(7,1,2,23) -62.4793 -DE/DX = 0.0 ! ! D7 D(15,1,2,4) -178.6289 -DE/DX = 0.0 ! ! D8 D(15,1,2,22) -56.9452 -DE/DX = 0.0 ! ! D9 D(15,1,2,23) 59.3722 -DE/DX = 0.0 ! ! D10 D(2,1,3,5) 57.513 -DE/DX = 0.0 ! ! D11 D(2,1,3,13) -121.6115 -DE/DX = 0.0 ! ! D12 D(7,1,3,5) -59.0785 -DE/DX = 0.0 ! ! D13 D(7,1,3,13) 121.797 -DE/DX = 0.0 ! ! D14 D(15,1,3,5) 179.9004 -DE/DX = 0.0 ! ! D15 D(15,1,3,13) 0.7758 -DE/DX = 0.0 ! ! D16 D(2,1,7,8) -59.3305 -DE/DX = 0.0 ! ! D17 D(2,1,7,10) 56.9787 -DE/DX = 0.0 ! ! D18 D(2,1,7,16) 173.0493 -DE/DX = 0.0 ! ! D19 D(3,1,7,8) 55.9552 -DE/DX = 0.0 ! ! D20 D(3,1,7,10) 172.2644 -DE/DX = 0.0 ! ! D21 D(3,1,7,16) -71.6651 -DE/DX = 0.0 ! ! D22 D(15,1,7,8) 178.7009 -DE/DX = 0.0 ! ! D23 D(15,1,7,10) -64.99 -DE/DX = 0.0 ! ! D24 D(15,1,7,16) 51.0806 -DE/DX = 0.0 ! ! D25 D(1,2,4,6) -0.005 -DE/DX = 0.0 ! ! D26 D(1,2,4,20) 121.0746 -DE/DX = 0.0 ! ! D27 D(1,2,4,21) -121.0084 -DE/DX = 0.0 ! ! D28 D(22,2,4,6) -121.0874 -DE/DX = 0.0 ! ! D29 D(22,2,4,20) -0.0078 -DE/DX = 0.0 ! ! D30 D(22,2,4,21) 117.9092 -DE/DX = 0.0 ! ! D31 D(23,2,4,6) 120.9956 -DE/DX = 0.0 ! ! D32 D(23,2,4,20) -117.9247 -DE/DX = 0.0 ! ! D33 D(23,2,4,21) -0.0077 -DE/DX = 0.0 ! ! D34 D(1,3,5,6) -0.0009 -DE/DX = 0.0 ! ! D35 D(1,3,5,12) -179.0523 -DE/DX = 0.0 ! ! D36 D(13,3,5,6) 179.0514 -DE/DX = 0.0 ! ! D37 D(13,3,5,12) -0.0001 -DE/DX = 0.0 ! ! D38 D(2,4,6,5) 54.7184 -DE/DX = 0.0 ! ! D39 D(2,4,6,8) -59.5123 -DE/DX = 0.0 ! ! D40 D(2,4,6,14) 178.6352 -DE/DX = 0.0 ! ! D41 D(20,4,6,5) -66.9633 -DE/DX = 0.0 ! ! D42 D(20,4,6,8) 178.8059 -DE/DX = 0.0 ! ! D43 D(20,4,6,14) 56.9535 -DE/DX = 0.0 ! ! D44 D(21,4,6,5) 176.7191 -DE/DX = 0.0 ! ! D45 D(21,4,6,8) 62.4883 -DE/DX = 0.0 ! ! D46 D(21,4,6,14) -59.3642 -DE/DX = 0.0 ! ! D47 D(3,5,6,4) -57.5134 -DE/DX = 0.0 ! ! D48 D(3,5,6,8) 59.0795 -DE/DX = 0.0 ! ! D49 D(3,5,6,14) -179.8994 -DE/DX = 0.0 ! ! D50 D(12,5,6,4) 121.6104 -DE/DX = 0.0 ! ! D51 D(12,5,6,8) -121.7967 -DE/DX = 0.0 ! ! D52 D(12,5,6,14) -0.7756 -DE/DX = 0.0 ! ! D53 D(4,6,8,7) 59.3301 -DE/DX = 0.0 ! ! D54 D(4,6,8,9) -56.9796 -DE/DX = 0.0 ! ! D55 D(4,6,8,17) -173.0499 -DE/DX = 0.0 ! ! D56 D(5,6,8,7) -55.9543 -DE/DX = 0.0 ! ! D57 D(5,6,8,9) -172.264 -DE/DX = 0.0 ! ! D58 D(5,6,8,17) 71.6657 -DE/DX = 0.0 ! ! D59 D(14,6,8,7) -178.7002 -DE/DX = 0.0 ! ! D60 D(14,6,8,9) 64.9902 -DE/DX = 0.0 ! ! D61 D(14,6,8,17) -51.0802 -DE/DX = 0.0 ! ! D62 D(1,7,8,6) -0.0008 -DE/DX = 0.0 ! ! D63 D(1,7,8,9) 120.3805 -DE/DX = 0.0 ! ! D64 D(1,7,8,17) -126.3032 -DE/DX = 0.0 ! ! D65 D(10,7,8,6) -120.3817 -DE/DX = 0.0 ! ! D66 D(10,7,8,9) -0.0004 -DE/DX = 0.0 ! ! D67 D(10,7,8,17) 113.3159 -DE/DX = 0.0 ! ! D68 D(16,7,8,6) 126.3019 -DE/DX = 0.0 ! ! D69 D(16,7,8,9) -113.3168 -DE/DX = 0.0 ! ! D70 D(16,7,8,17) -0.0005 -DE/DX = 0.0 ! ! D71 D(1,7,10,11) -107.7397 -DE/DX = 0.0 ! ! D72 D(8,7,10,11) 11.2571 -DE/DX = 0.0 ! ! D73 D(16,7,10,11) 131.5251 -DE/DX = 0.0 ! ! D74 D(6,8,9,11) 107.7409 -DE/DX = 0.0 ! ! D75 D(7,8,9,11) -11.2564 -DE/DX = 0.0 ! ! D76 D(17,8,9,11) -131.5242 -DE/DX = 0.0 ! ! D77 D(8,9,11,10) 18.5005 -DE/DX = 0.0 ! ! D78 D(8,9,11,18) -100.2727 -DE/DX = 0.0 ! ! D79 D(8,9,11,19) 133.5512 -DE/DX = 0.0 ! ! D80 D(7,10,11,9) -18.5009 -DE/DX = 0.0 ! ! D81 D(7,10,11,18) 100.2724 -DE/DX = 0.0 ! ! D82 D(7,10,11,19) -133.5515 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-135|Freq|RPM6|ZDO|C9H12O2|YF2715|18-Dec-201 7|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Ti tle Card Required||0,1|C,-1.23144041,-0.39773347,0.|C,-1.33081241,-0.9 2805647,1.453765|C,-0.00320441,-1.02908747,-0.62963|C,-1.33072241,-2.4 7221447,1.453754|C,-0.00319441,-2.37111847,-0.629655|C,-1.23141641,-3. 00250747,-0.000027|C,-2.44214141,-0.92136547,-0.821171|C,-2.44213041,- 2.47888247,-0.821175|O,-3.69987541,-2.85785847,-0.222012|O,-3.69989741 ,-0.54241547,-0.222015|C,-4.31898541,-1.70014347,0.366177|H,0.77712459 ,-3.00847147,-1.013511|H,0.77710759,-0.39171147,-1.013462|H,-1.2058624 1,-4.10927047,-0.011135|H,-1.20590141,0.70902953,-0.011086|H,-2.480135 41,-0.46906247,-1.830613|H,-2.48012641,-2.93117747,-1.830622|H,-4.1427 9241,-1.70014047,1.451054|H,-5.37408741,-1.70015347,0.057255|H,-0.4839 8541,-2.85933047,2.046322|H,-2.24932841,-2.86699247,1.923773|H,-0.4842 0841,-0.54084047,2.046449|H,-2.24953341,-0.53339747,1.923669||Version= EM64W-G09RevD.01|State=1-A|HF=-0.1136716|RMSD=3.777e-010|RMSF=9.942e-0 06|ZeroPoint=0.1845986|Thermal=0.1929164|Dipole=0.6306341,0.0000025,0. 1643744|DipoleDeriv=-0.1252845,-0.0440354,0.0458037,-0.0178749,-0.2192 868,0.0091888,0.0401987,0.0228687,-0.0310036,-0.3234084,0.0457462,-0.0 202672,0.0122967,-0.1793355,-0.1132475,-0.0213019,-0.118932,-0.2610422 ,-0.1838609,-0.0946214,-0.0225494,-0.1754455,-0.1969879,0.0810476,-0.0 512211,0.1260212,-0.2024522,-0.3234007,-0.045749,-0.0202638,-0.012309, -0.1793402,0.1132458,-0.0213069,0.1189353,-0.2610323,-0.1838711,0.0946 218,-0.0225468,0.1754491,-0.1969805,-0.0810484,-0.0512108,-0.1260233,- 0.2024579,-0.125286,0.0440338,0.0458042,0.0178766,-0.219286,-0.0091906 ,0.0402033,-0.022868,-0.0310047,0.6935136,-0.0499052,-0.0894204,-0.091 5658,0.0414686,0.1409884,-0.1631204,0.1528023,0.0552422,0.6935109,0.04 99157,-0.0894234,0.0915758,0.0414757,-0.1409908,-0.1631258,-0.152807,0 .0552444,-0.8773856,0.1195902,0.1488905,0.0780782,-0.5786521,-0.057760 5,0.295058,-0.0366349,-0.486125,-0.8773885,-0.1195944,0.1488863,-0.078 0834,-0.5786579,0.0577639,0.2950523,0.0366405,-0.486125,0.2673207,-0.0 000054,-0.1926325,-0.0000049,0.8222387,-0.0000019,-0.2993809,-0.000003 1,0.3442877,0.1832036,-0.1155856,-0.0096028,-0.0846576,0.1609942,0.040 0425,-0.0071589,0.0580666,0.1623299,0.1832007,0.115586,-0.0095986,0.08 46576,0.1609998,-0.0400415,-0.0071543,-0.0580663,0.1623262,0.071633,0. 0211124,-0.0026301,-0.0222394,0.22541,0.0050845,-0.0021491,-0.0139628, 0.0754586,0.0716329,-0.0211143,-0.0026307,0.0222386,0.2254096,-0.00508 09,-0.0021501,0.0139653,0.0754588,0.0040792,-0.0164515,0.0139286,-0.01 39801,0.1035988,-0.0726424,0.0069901,-0.069977,0.1724568,0.0040788,0.0 164502,0.0139291,0.0139783,0.1035971,0.0726413,0.0069912,0.0699759,0.1 724567,0.0342794,0.0000004,0.0206098,0.0000015,-0.0284379,-0.0000002,- 0.0131238,-0.0000002,0.1190644,0.2105855,0.0000016,0.018625,0.000002,0 .054484,0.0000003,0.0759814,0.0000008,0.0485245,0.1479228,-0.0130826,0 .0301875,-0.0204273,0.1038839,-0.035172,0.0133408,-0.0383432,0.1305738 ,0.1534819,0.021868,-0.0176224,0.0249166,0.1147313,-0.0414952,0.007609 8,-0.0204198,0.1286204,0.1479164,0.0130825,0.030184,0.0204313,0.103887 5,0.0351752,0.0133432,0.038347,0.1305825,0.1534928,-0.0218642,-0.01761 99,-0.0249142,0.1147269,0.0414936,0.0076162,0.020414,0.1286181|Polar=7 1.1912273,-0.000051,75.8854825,-6.2651235,0.0002666,53.3270246|HyperPo lar=52.2425505,-0.0003806,12.8533832,0.0007059,-5.0036194,0.0007413,-5 .6090731,6.1039123,0.0007514,-9.4368178|PG=C01 [X(C9H12O2)]|NImag=0||0 .43844713,-0.02034926,0.51394681,-0.01452626,0.01129160,0.43288126,-0. 05356986,-0.00387117,0.00846186,0.42867148,-0.00087155,-0.06949011,0.0 3216242,-0.00281996,0.44602470,0.00433430,0.04077015,-0.15610150,-0.00 101649,0.01731638,0.44524919,-0.15685802,0.05936496,0.04983766,-0.0079 8995,-0.00207218,0.02233465,0.43158368,0.03933748,-0.08277137,-0.02003 270,-0.00094235,0.00812659,-0.00346625,0.03311783,0.84422197,0.0491326 4,-0.03025507,-0.08151080,0.02596432,-0.00422306,-0.02952199,-0.137394 69,-0.01579722,0.22578050,0.00316684,-0.00168301,0.00124968,-0.0588606 3,0.00014166,-0.00007204,-0.00123078,-0.00204720,0.00346471,0.42867218 ,-0.00277662,-0.02426290,0.01989954,-0.00012582,-0.18241197,-0.0039470 8,-0.00080616,-0.00357561,0.00260230,0.00281668,0.44602555,-0.00015328 ,0.02757833,-0.00594566,-0.00007187,0.00394538,-0.05793761,0.00343379, 0.00105082,-0.00284348,-0.00102687,-0.01731663,0.44524684,-0.00595449, 0.03079837,0.00600305,-0.00123092,0.00080590,0.00343357,-0.06350790,0. 01173596,0.00270299,-0.00798891,0.00207133,0.02233538,0.43158049,0.031 54703,-0.03634029,-0.01734299,0.00204670,-0.00357522,-0.00105026,-0.01 172829,-0.57998268,0.00616642,0.00094161,0.00812665,0.00346765,-0.0331 2130,0.84421844,0.00620502,-0.01533624,0.00333682,0.00346454,-0.002601 72,-0.00284305,0.00270272,-0.00618599,-0.05906842,0.02596388,0.0042240 5,-0.02952478,-0.13739705,0.01581694,0.22578497,-0.00198216,0.00017516 ,-0.00008436,0.00316661,0.00277793,-0.00015076,-0.00595361,-0.03154652 ,0.00620399,-0.05356931,0.00087004,0.00432806,-0.15685389,-0.03933853, 0.04913197,0.43844708,-0.00017504,-0.01299033,0.00031157,0.00168289,-0 .02426177,-0.02757868,-0.03079812,-0.03634223,0.01533527,0.00386964,-0 .06948844,-0.04076836,-0.05936583,-0.08277354,0.03025636,0.02034863,0. 51394737,-0.00008416,-0.00031177,-0.00332635,0.00125030,-0.01989974,-0 .00594636,0.00600197,0.01734224,0.00333764,0.00845930,-0.03216058,-0.1 5610338,0.04983539,0.02003338,-0.08150890,-0.01451303,-0.01129050,0.43 288267,-0.10656131,-0.03557083,-0.04970868,-0.00310656,0.00197241,-0.0 1507482,-0.04394378,0.00347727,-0.00151777,-0.00100029,0.00075086,-0.0 0050263,-0.00476677,0.00205769,-0.00066019,-0.00346394,0.02064023,-0.0 0594364,0.45366759,-0.02638617,-0.06948197,-0.02216066,0.00330881,0.00 450437,0.00140567,0.00379368,0.00678970,0.00406822,0.00046896,-0.00048 625,0.00139884,0.00336433,-0.00277964,-0.00008422,0.01735923,-0.023273 50,0.00994910,0.02344554,0.44740339,-0.04767284,-0.02328000,-0.0897070 1,-0.02215044,-0.00314308,-0.03184076,-0.00057322,0.00230171,0.0060150 2,-0.00130653,0.00132532,-0.00186275,0.00043185,0.00005991,0.00068920, -0.00448631,0.01625913,0.00118876,-0.00511917,-0.04305493,0.44032021,- 0.00346335,-0.02063976,-0.00594374,-0.00100019,-0.00075097,-0.00050275 ,-0.00476654,-0.00205774,-0.00066022,-0.00310733,-0.00197238,-0.015074 44,-0.04394368,-0.00347799,-0.00151729,-0.10656658,0.03557284,-0.04971 076,-0.04113306,-0.00038158,-0.00379204,0.45367324,-0.01735880,-0.0232 7382,-0.00994972,-0.00046917,-0.00048634,-0.00139905,-0.00336433,-0.00 277967,0.00008415,-0.00330854,0.00450399,-0.00140534,-0.00379459,0.006 78969,-0.00406795,0.02638842,-0.06948215,0.02216115,0.00038306,-0.1564 8212,0.00153050,-0.02344788,0.44740394,-0.00448635,-0.01625963,0.00118 839,-0.00130654,-0.00132555,-0.00186298,0.00043178,-0.00006001,0.00068 920,-0.02215130,0.00314365,-0.03183780,-0.00057261,-0.00230184,0.00601 492,-0.04767415,0.02327981,-0.08970750,-0.00379195,-0.00153117,-0.0557 0585,-0.00511810,0.04305335,0.44031771,0.00027044,-0.00141314,0.000294 74,0.00082453,-0.00057914,-0.00073538,-0.00038747,-0.00038273,0.000666 74,-0.00115479,-0.00001940,-0.00077711,-0.00303320,0.00178648,-0.00304 979,-0.04313551,-0.00183100,0.00117847,-0.02239559,-0.02908416,0.01237 452,-0.15975382,-0.05323321,0.06780178,0.33669690,0.00056117,-0.001509 60,-0.00040315,-0.00081851,0.00003318,0.00000061,0.00027478,0.00006857 ,-0.00044811,-0.00016230,0.00067412,-0.00038282,0.00150519,0.00006053, 0.00120226,0.00412915,0.00590498,-0.00446259,-0.02120208,-0.03293709,0 .01261463,-0.05123826,-0.07624293,0.01337831,0.00054521,0.35301489,-0. 00037437,0.00059291,-0.00026057,-0.00087063,-0.00002184,0.00021953,-0. 00011375,0.00028619,-0.00002739,-0.00233333,-0.00098639,-0.00045813,-0 .00088338,-0.00059109,0.00115643,0.00017688,-0.00013911,0.00708053,0.0 1362874,0.01320370,-0.00190697,0.06113851,0.01653862,-0.06217993,-0.15 215311,0.06625515,0.15739302,-0.04313533,0.00183036,0.00117773,-0.0011 5528,0.00001946,-0.00077733,-0.00303306,-0.00178644,-0.00304993,0.0008 2444,0.00057912,-0.00073531,-0.00038748,0.00038274,0.00066676,0.000270 43,0.00141321,0.00029471,-0.15975678,0.05323154,0.06780141,-0.02239672 ,0.02908464,0.01237484,0.01285176,-0.01088213,-0.00682987,0.33669813,- 0.00412982,0.00590485,0.00446241,0.00016225,0.00067419,0.00038289,-0.0 0150518,0.00006053,-0.00120234,0.00081844,0.00003324,-0.00000068,-0.00 027479,0.00006858,0.00044812,-0.00056116,-0.00150965,0.00040317,0.0512 3685,-0.07624098,-0.01337659,0.02120257,-0.03293639,-0.01261444,0.0108 8376,-0.07809653,-0.00655462,-0.00054755,0.35301315,0.00017627,0.00013 917,0.00708035,-0.00233401,0.00098646,-0.00045830,-0.00088340,0.000591 05,0.00115643,-0.00087055,0.00002173,0.00021955,-0.00011376,-0.0002861 9,-0.00002740,-0.00037438,-0.00059295,-0.00026054,0.06113816,-0.016536 84,-0.06217922,0.01362922,-0.01320356,-0.00190698,-0.00682997,0.006554 66,0.01003110,-0.15214927,-0.06625798,0.15739255,-0.00294386,0.0006906 3,0.00159458,-0.00119637,-0.00020205,-0.00013165,-0.00045097,-0.000055 10,-0.00028772,-0.00119570,0.00020183,-0.00013152,-0.00045097,0.000055 12,-0.00028772,-0.00294389,-0.00069068,0.00159467,-0.03488219,-0.02845 357,0.02361722,-0.03488359,0.02845265,0.02361746,-0.08206694,0.0448046 6,0.03949342,-0.08206477,-0.04480184,0.03949160,0.48164893,0.00134888, -0.00188210,-0.00044150,0.00070583,-0.00018006,-0.00026470,0.00034927, 0.00002868,0.00133519,-0.00070591,-0.00018005,0.00026467,-0.00034933,0 .00002870,-0.00133518,-0.00134892,-0.00188216,0.00044163,-0.03769741,0 .01411200,0.01032559,0.03769644,0.01411318,-0.01032534,0.03888903,-0.1 6101909,-0.06063337,-0.03888594,-0.16101873,0.06063346,0.00000032,0.36 715691,-0.00226930,0.00056894,0.00079156,0.00017163,-0.00029406,-0.000 14371,-0.00026383,-0.00047139,-0.00048491,0.00017180,0.00029402,-0.000 14367,-0.00026385,0.00047141,-0.00048487,-0.00226925,-0.00056898,0.000 79154,0.02228328,0.01047207,-0.01888907,0.02228352,-0.01047192,-0.0188 8923,0.04221452,-0.06731892,-0.06947465,0.04221244,0.06731899,-0.06947 445,-0.04145397,0.00000115,0.43168833,0.00169219,-0.00016399,0.0029843 1,-0.00014324,0.00004500,-0.00011464,0.00033803,0.00969028,0.00293548, -0.00133682,-0.00077115,0.00023594,-0.13536638,0.08225400,0.04614794,- 0.02454788,0.00647689,0.01606946,-0.00032403,-0.00024503,-0.00009803,- 0.00104500,-0.00051808,0.00061961,-0.00009379,0.00021777,-0.00020744,0 .00063342,0.00018850,-0.00026294,-0.00003928,-0.00031196,0.00013153,0. 16002791,0.00007633,-0.00272610,0.00013389,-0.00019946,0.00011739,0.00 013830,0.02318593,-0.03256434,-0.01165583,-0.00061624,-0.00045398,0.00 048475,0.08144391,-0.10035094,-0.03974508,-0.00563701,0.00572701,0.002 22188,0.00006574,-0.00004012,-0.00005178,-0.00007313,-0.00052035,0.000 50621,-0.00059228,0.00015094,0.00006776,-0.00018970,0.00000756,0.00007 657,-0.00003087,-0.00012410,-0.00011196,-0.09709618,0.13079031,0.00337 574,0.00009315,0.00638819,-0.00091884,0.00052948,0.00024405,0.00246222 ,-0.00484581,0.00426419,-0.00028927,-0.00035504,-0.00054326,0.04636898 ,-0.04042322,-0.06391934,0.01661959,-0.00311927,-0.00013867,0.00050181 ,-0.00017617,-0.00033830,0.00006326,0.00083048,-0.00085346,0.00045694, -0.00027936,-0.00019251,0.00000432,-0.00001271,-0.00004456,0.00007368, 0.00025078,0.00011385,-0.06786264,0.04764567,0.05601552,-0.02454831,-0 .00647779,0.01606929,-0.00133687,0.00077114,0.00023588,-0.13536447,-0. 08225620,0.04614447,-0.00014321,-0.00004497,-0.00011464,0.00033841,-0. 00969000,0.00293501,0.00169222,0.00016394,0.00298420,-0.00104502,0.000 51804,0.00061959,-0.00032403,0.00024501,-0.00009802,0.00063341,-0.0001 8849,-0.00026294,-0.00009377,-0.00021776,-0.00020745,-0.00003928,0.000 31195,0.00013153,0.00034469,-0.00015795,-0.00110115,0.16002610,0.00563 604,0.00572700,-0.00222152,0.00061630,-0.00045396,-0.00048472,-0.08144 613,-0.10035571,0.03974419,0.00019950,0.00011742,-0.00013832,-0.023185 59,-0.03256552,0.01165460,-0.00007641,-0.00272610,-0.00013418,0.000073 13,-0.00052029,-0.00050615,-0.00006576,-0.00004013,0.00005179,0.000189 70,0.00000756,-0.00007658,0.00059225,0.00015093,-0.00006775,0.00003087 ,-0.00012408,0.00011195,0.00015800,-0.00055843,-0.00006483,0.09709902, 0.13079617,0.01661960,0.00311974,-0.00013836,-0.00028925,0.00035504,-0 .00054332,0.04636550,0.04042225,-0.06391635,-0.00091878,-0.00052946,0. 00024411,0.00246126,0.00484456,0.00426486,0.00337585,-0.00009341,0.006 38807,0.00006327,-0.00083049,-0.00085348,0.00050181,0.00017617,-0.0003 3831,0.00000433,0.00001272,-0.00004456,0.00045695,0.00027937,-0.000192 51,0.00007369,-0.00025079,0.00011385,-0.00110115,0.00006484,-0.0013325 2,-0.06785841,-0.04764371,0.05601166,-0.00000522,-0.00011389,0.0000135 5,0.00021446,0.00006233,0.00025358,-0.00224462,-0.00101759,0.00125376, 0.00319195,0.00228107,0.00115064,-0.00543260,-0.02476047,0.00486447,-0 .03474747,0.00545456,0.00021768,-0.00155258,0.00063834,-0.00164070,-0. 00636512,0.02354908,-0.00660551,0.00056586,-0.00083788,0.00017628,-0.0 0044790,0.00010166,0.00031461,0.00005476,0.00060233,-0.00006963,-0.000 10046,-0.00064942,0.00019688,0.00001140,-0.00044553,-0.00007587,0.0465 8688,0.00004291,0.00021527,-0.00003316,0.00001152,-0.00013200,-0.00070 209,-0.00072042,-0.00024699,0.00030301,0.00138176,-0.01773014,-0.01410 778,-0.01158914,-0.02023580,0.00594598,0.00357962,-0.21025090,-0.00125 401,0.00065768,-0.00034342,0.00031687,0.01358174,-0.01735283,0.0075141 0,-0.00105585,-0.00004515,0.00048173,-0.00022717,0.00000126,0.00009536 ,0.00001184,-0.00024907,-0.00023380,-0.00018220,0.00051102,0.00009539, -0.00011416,-0.00018824,0.00007406,-0.00549862,0.26575509,-0.00006217, 0.00006016,-0.00004217,0.00024592,-0.00118973,-0.00273350,0.00135358,0 .00051226,-0.00017231,0.00151947,-0.02655011,-0.01029963,0.00445803,0. 01250770,0.00075646,0.00048078,-0.00240172,-0.03363631,-0.00126531,0.0 0055517,-0.00087950,-0.00686088,0.01482352,-0.00050686,0.00019937,-0.0 0014835,-0.00028792,-0.00005117,0.00021857,0.00009633,0.00008974,0.000 04737,-0.00006471,0.00020326,0.00032972,0.00016841,-0.00002660,0.00022 993,-0.00003632,0.00007846,0.00200034,0.04851563,-0.03474729,-0.005452 13,0.00021736,0.00319191,-0.00228170,0.00115092,-0.00543334,0.02476088 ,0.00486511,0.00021443,-0.00006233,0.00025364,-0.00224465,0.00101755,0 .00125380,-0.00000523,0.00011389,0.00001357,-0.00636435,-0.02354841,-0 .00660574,-0.00155254,-0.00063833,-0.00164071,-0.00044788,-0.00010166, 0.00031460,0.00056584,0.00083790,0.00017631,0.00005477,-0.00060233,-0. 00006964,0.00001140,0.00044554,-0.00007584,-0.00010049,0.00064943,0.00 019690,-0.00002445,0.00001604,-0.00000610,0.04658675,-0.00357725,-0.21 025141,0.00125051,-0.00138218,-0.01773099,0.01410758,0.01158955,-0.020 23521,-0.00594638,-0.00001160,-0.00013204,0.00070213,0.00072037,-0.000 24694,-0.00030299,-0.00004292,0.00021527,0.00003316,-0.01358110,-0.017 35261,-0.00751445,-0.00065766,-0.00034343,-0.00031687,0.00022716,0.000 00127,-0.00009536,0.00105587,-0.00004513,-0.00048171,-0.00001184,-0.00 024908,0.00023380,0.00011416,-0.00018822,-0.00007407,0.00018220,0.0005 1104,-0.00009537,-0.00001604,-0.00004475,0.00001483,0.00549581,0.26575 562,0.00048041,0.00239818,-0.03363617,0.00151963,0.02654995,-0.0102987 5,0.00445856,-0.01250773,0.00075622,0.00024615,0.00118978,-0.00273343, 0.00135356,-0.00051221,-0.00017231,-0.00006214,-0.00006015,-0.00004216 ,-0.00686082,-0.01482426,-0.00050743,-0.00126536,-0.00055518,-0.000879 56,-0.00005116,-0.00021858,0.00009632,0.00019941,0.00014838,-0.0002879 1,0.00008975,-0.00004738,-0.00006470,-0.00002660,-0.00022993,-0.000036 35,0.00020329,-0.00032972,0.00016840,-0.00000610,-0.00001483,-0.000044 63,0.00007787,-0.00199601,0.04851537,-0.00621539,0.00228500,-0.0217880 1,-0.00185646,-0.00082885,-0.00136361,-0.00066711,-0.00001363,-0.00064 572,0.00004252,-0.00008476,0.00002447,0.00001575,0.00006924,0.00003903 ,-0.00002145,-0.00006068,-0.00015753,-0.02848559,0.00529297,-0.0104750 5,0.00397909,0.00046937,-0.00058233,0.00038821,0.00116624,-0.00037950, -0.01618732,-0.01017190,0.02885491,-0.00212379,0.00401423,0.00350157,- 0.00002539,0.00001917,-0.00005468,-0.00005204,0.00002400,-0.00009602,0 .00002650,0.00000055,0.00003568,0.00002485,0.00002648,-0.00045192,0.05 121436,-0.00231905,0.00540219,-0.00479593,-0.00094543,-0.00023807,-0.0 0079149,0.00054740,-0.00045211,-0.00018461,0.00000040,0.00001467,-0.00 013463,-0.00003747,0.00020691,0.00001075,-0.00012115,-0.00200805,-0.00 017257,0.00258425,-0.06377543,0.06629377,0.00126202,-0.02244000,0.0221 3531,-0.00159037,-0.00140816,0.00043338,0.00082757,0.00773331,-0.00163 966,0.00089876,-0.00275117,-0.00067873,0.00008307,-0.00002311,-0.00000 092,0.00002115,0.00010828,0.00000762,0.00027843,-0.00008844,0.00020197 ,-0.00032171,0.00034783,-0.00060593,-0.00128326,0.07939776,-0.01474099 ,0.00300292,-0.02240279,-0.00109783,-0.00041714,-0.00063414,-0.0002419 9,-0.00007134,-0.00051567,0.00011019,-0.00011992,0.00011822,0.00019490 ,0.00017901,-0.00007274,-0.00020078,-0.00046125,-0.00002596,-0.0078935 1,0.06536606,-0.17619789,-0.00005287,0.00976114,-0.00217222,-0.0008771 2,-0.00116682,0.00054519,0.02032894,0.00551960,-0.02363379,0.00099001, -0.00134906,-0.00206142,-0.00001947,0.00002181,0.00005017,-0.00000737, -0.00010377,0.00007833,0.00008021,0.00007380,0.00007521,-0.00021733,-0 .00038029,-0.00030844,0.00340232,-0.08010063,0.22677413,-0.00002144,0. 00006070,-0.00015752,0.00004253,0.00008477,0.00002449,0.00001575,-0.00 006924,0.00003903,-0.00185658,0.00082886,-0.00136348,-0.00066710,0.000 01360,-0.00064569,-0.00621583,-0.00228496,-0.02178854,0.00397913,-0.00 046907,-0.00058204,-0.02848571,-0.00529288,-0.01047541,-0.01618717,0.0 1017114,0.02885486,0.00038821,-0.00116618,-0.00037950,-0.00212362,-0.0 0401422,0.00350158,-0.00005204,-0.00002400,-0.00009603,-0.00002539,-0. 00001917,-0.00005468,0.00002485,-0.00002647,-0.00045194,0.00002650,-0. 00000055,0.00003568,0.00029554,0.00008591,0.00008240,0.05121465,0.0001 2116,-0.00200808,0.00017255,-0.00000040,0.00001466,0.00013462,0.000037 47,0.00020691,-0.00001074,0.00094550,-0.00023807,0.00079143,-0.0005474 0,-0.00045212,0.00018458,0.00231904,0.00540222,0.00479592,-0.00126185, -0.02243992,-0.02213549,-0.00258421,-0.06377431,-0.06629259,-0.0008281 8,0.00773347,0.00164031,0.00159039,-0.00140811,-0.00043337,-0.00089870 ,-0.00275123,0.00067881,-0.00002115,0.00010827,-0.00000761,-0.00008307 ,-0.00002311,0.00000092,0.00032172,0.00034782,0.00060596,-0.00027843,- 0.00008843,-0.00020198,-0.00008591,-0.00055456,-0.00016907,0.00128351, 0.07939642,-0.00020078,0.00046123,-0.00002595,0.00011018,0.00011993,0. 00011825,0.00019490,-0.00017901,-0.00007273,-0.00109786,0.00041714,-0. 00063405,-0.00024198,0.00007132,-0.00051564,-0.01474132,-0.00300283,-0 .02240280,-0.00005278,-0.00976134,-0.00217249,-0.00789385,-0.06536481, -0.17619830,0.02032909,-0.00551902,-0.02363416,-0.00087713,0.00116679, 0.00054519,0.00098995,0.00134908,-0.00206147,-0.00000737,0.00010377,0. 00007834,-0.00001948,-0.00002181,0.00005016,-0.00021734,0.00038031,-0. 00030844,0.00008021,-0.00007380,0.00007521,0.00008239,0.00016906,0.000 76670,0.00340287,0.08009896,0.22677512,0.00016895,0.00002335,-0.000007 91,-0.00067439,-0.00011399,0.00005538,-0.00000591,0.00001959,-0.000063 84,-0.00067379,0.00011398,0.00005534,-0.00000590,-0.00001958,-0.000063 84,0.00016892,-0.00002336,-0.00000795,0.00066782,-0.00095668,0.0010060 4,0.00066788,0.00095675,0.00100607,0.00172598,0.00661607,0.01484935,0. 00172625,-0.00661578,0.01484876,-0.04286984,-0.00000008,-0.03656759,0. 00000525,0.00001004,0.00002649,0.00000525,-0.00001004,0.00002649,0.000 02197,0.00002651,0.00000293,0.00002197,-0.00002651,0.00000293,-0.00035 651,0.00007273,0.00009870,-0.00035652,-0.00007274,0.00009871,0.0454822 1,0.00035201,-0.00012669,-0.00023139,-0.00037747,0.00002586,0.00000332 ,0.00007478,0.00003534,-0.00001763,0.00037717,0.00002584,-0.00000328,- 0.00007478,0.00003534,0.00001762,-0.00035200,-0.00012669,0.00023140,0. 00300913,-0.00187837,0.00279352,-0.00300913,-0.00187844,-0.00279351,0. 00976730,-0.01146625,-0.02663606,-0.00976695,-0.01146646,0.02663626,-0 .00000007,-0.02778315,-0.00000029,0.00000159,-0.00000485,-0.00000946,- 0.00000159,-0.00000485,0.00000946,-0.00002968,-0.00000630,-0.00000962, 0.00002968,-0.00000631,0.00000962,-0.00079839,0.00030515,0.00035289,0. 00079838,0.00030517,-0.00035289,-0.00000040,0.04732877,-0.00010926,-0. 00004692,0.00012491,-0.00000480,-0.00002286,-0.00005222,-0.00010035,-0 .00004007,-0.00008800,-0.00000466,0.00002291,-0.00005225,-0.00010035,0 .00004007,-0.00008800,-0.00010930,0.00004691,0.00012490,0.00048015,0.0 0044368,-0.00106527,0.00048018,-0.00044368,-0.00106529,0.00574529,-0.0 1686105,-0.02169072,0.00574491,0.01686102,-0.02169068,-0.03113560,-0.0 0000045,-0.19835720,0.00002634,-0.00002326,0.00002246,0.00002634,0.000 02326,0.00002246,-0.00001176,-0.00003766,-0.00001358,-0.00001176,0.000 03766,-0.00001357,0.00004902,0.00003568,-0.00018520,0.00004902,-0.0000 3568,-0.00018520,0.02601028,0.00000028,0.25300297,-0.00021493,0.000133 47,0.00010387,0.00016562,0.00004830,0.00007823,-0.00002768,0.00007579, -0.00000455,0.00016559,-0.00004829,0.00007822,-0.00002767,-0.00007580, -0.00000456,-0.00021494,-0.00013348,0.00010387,-0.00114463,-0.00145578 ,-0.00071494,-0.00114468,0.00145585,-0.00071496,-0.02425550,0.01534399 ,0.00400402,-0.02425454,-0.01534423,0.00400392,-0.19038774,-0.00000152 ,-0.05036464,-0.00003455,0.00002822,0.00000397,-0.00003455,-0.00002822 ,0.00000396,0.00001236,0.00005111,0.00001159,0.00001236,-0.00005111,0. 00001160,0.00012235,-0.00004263,0.00012207,0.00012235,0.00004263,0.000 12207,-0.00585432,-0.00000012,-0.00767728,0.24722752,-0.00058407,0.000 31620,0.00045301,0.00008082,-0.00000107,0.00003981,-0.00014056,-0.0000 6111,-0.00017886,-0.00008080,-0.00000107,-0.00003981,0.00014057,-0.000 06112,0.00017886,0.00058407,0.00031621,-0.00045301,-0.00064104,-0.0046 9150,-0.00150886,0.00064114,-0.00469145,0.00150890,0.02811476,-0.00440 566,-0.00421756,-0.02811506,-0.00440645,0.00421756,-0.00000148,-0.0354 9694,-0.00000046,0.00003139,0.00002177,-0.00002090,-0.00003139,0.00002 177,0.00002091,-0.00003207,0.00004108,-0.00002170,0.00003206,0.0000410 8,0.00002171,-0.00021741,0.00010846,0.00002517,0.00021739,0.00010846,- 0.00002517,-0.00000014,0.00664581,-0.00000009,0.00000183,0.04617102,0. 00022376,-0.00006215,-0.00025091,-0.00016230,-0.00000745,0.00000282,0. 00014185,-0.00000234,0.00005813,-0.00016224,0.00000742,0.00000282,0.00 014185,0.00000233,0.00005813,0.00022376,0.00006217,-0.00025090,0.00041 097,0.00176677,0.00024734,0.00041102,-0.00176674,0.00024735,0.01235495 ,-0.00263667,0.00333141,0.01235491,0.00263689,0.00333136,-0.05659361,- 0.00000054,-0.05236828,-0.00001947,0.00002105,-0.00000355,-0.00001947, -0.00002105,-0.00000355,-0.00001522,0.00002669,0.00001004,-0.00001522, -0.00002669,0.00001004,0.00017295,-0.00010668,0.00006759,0.00017294,0. 00010668,0.00006759,-0.02077316,-0.00000022,-0.00922585,0.05101606,0.0 0000051,0.05469150,0.00000526,-0.00027711,0.00006258,-0.00119686,0.009 24935,-0.00311646,-0.00010094,-0.00007787,0.00002911,-0.14216722,0.048 93761,-0.07524471,0.00012092,0.00013539,0.00017359,0.00059825,-0.00070 859,-0.00823054,-0.00001046,0.00001822,0.00004790,-0.00016934,0.000220 19,0.00029086,0.00014998,-0.00010129,-0.00004604,0.00001222,-0.0000782 3,0.00003923,-0.00003122,0.00014879,0.00000758,0.00006645,-0.00004820, 0.00010235,0.00002910,-0.00000367,0.00004006,0.00014867,-0.00033699,-0 .00015980,0.00000931,0.00003880,0.00005327,0.00000432,0.00000785,-0.00 002562,0.00007505,-0.00005727,-0.00000706,-0.00003420,0.00000931,-0.00 003515,-0.00001913,-0.00000804,-0.00001260,0.16694129,0.00015428,-0.00 165125,-0.00013088,0.02107701,-0.02574016,0.01387386,-0.00005977,0.000 10221,-0.00007173,0.04725993,-0.05433576,0.03276910,-0.00024564,-0.000 13041,0.00059482,-0.00391207,0.00441804,-0.00415696,0.00006390,-0.0000 7314,-0.00009643,0.00021232,-0.00013287,-0.00129276,-0.00005713,-0.000 04773,0.00011681,-0.00006027,0.00003085,0.00003215,-0.00000494,-0.0000 2820,-0.00001366,-0.00005215,0.00006868,0.00002565,-0.00001972,-0.0000 1580,0.00003537,-0.00029147,0.00012504,-0.00067483,-0.00002584,-0.0000 9733,0.00024709,-0.00001033,-0.00001147,0.00001932,-0.00018917,0.00010 847,-0.00005358,0.00002521,0.00000475,-0.00000026,0.00002352,0.0000026 3,-0.00000529,-0.06064747,0.07517895,0.00015397,-0.00005919,-0.0002678 1,-0.00383066,0.00660774,0.00124571,-0.00015973,0.00012999,0.00007211, -0.07273401,0.03337121,-0.08389378,0.00006481,0.00022325,-0.00115481,- 0.02038386,0.00216313,-0.03087543,-0.00014122,-0.00016801,0.00008775,0 .00000401,-0.00092888,-0.00295793,0.00034404,-0.00001554,0.00018991,0. 00021139,0.00003253,-0.00005221,0.00000482,-0.00006591,0.00005643,-0.0 0005040,-0.00007635,-0.00011176,0.00006971,0.00005001,-0.00008825,-0.0 0034317,-0.00042248,-0.00034780,-0.00000726,0.00005802,0.00005248,0.00 002141,0.00001436,-0.00000229,-0.00038499,0.00017148,-0.00025147,-0.00 002945,0.00001875,0.00002549,-0.00001912,0.00000071,-0.00000236,0.0936 6496,-0.03989766,0.11175227,-0.00001027,0.00027163,-0.00005238,-0.0019 1630,-0.00992922,0.00258147,0.00000223,0.00012831,-0.00008145,-0.15887 981,-0.05342738,0.06383345,-0.00009429,-0.00004421,0.00013022,-0.00411 591,0.00032930,0.01242302,0.00053863,-0.00013869,-0.00013380,0.0012537 1,0.00010102,-0.00083962,-0.00043532,-0.00028905,0.00126388,-0.0007726 9,-0.00040705,0.00051471,-0.00051603,0.00110276,-0.00151265,-0.0000042 0,0.00001671,0.00006050,-0.00003593,-0.00001906,0.00004050,0.00003469, 0.00038167,0.00022791,0.00001631,-0.00004687,-0.00007595,-0.00006160,- 0.00001164,-0.00000486,-0.00013595,0.00005409,-0.00002276,0.00010103,- 0.00009913,0.00036170,-0.00009706,0.00005601,0.00008040,-0.02527927,-0 .00373219,0.00342745,0.18953483,-0.00005776,-0.00163165,-0.00014603,-0 .02257931,-0.02545626,0.01074279,0.00001254,0.00015729,-0.00012821,-0. 05211705,-0.05502936,0.02646076,-0.00004692,-0.00030033,-0.00107555,0. 00450079,0.00446782,-0.00359294,0.00008948,-0.00002484,0.00001519,0.00 034097,0.00014500,0.00046065,0.00005247,-0.00043065,0.00027724,-0.0001 5012,-0.00007267,-0.00009001,0.00034634,0.00015501,0.00059293,0.000077 09,0.00010444,0.00005944,-0.00000432,-0.00003712,0.00010514,0.00037439 ,0.00011790,-0.00061234,-0.00000289,-0.00010325,0.00025167,-0.00000543 ,-0.00001153,0.00001582,-0.00000402,0.00002876,0.00005197,0.00033103,0 .00001567,-0.00009804,0.00005272,0.00000939,-0.00005766,0.00378723,0.0 0473960,-0.00107349,0.06549437,0.07569896,0.00010519,-0.00014150,-0.00 045234,0.00335278,0.00492889,0.00204532,-0.00011270,0.00024148,-0.0000 5063,0.06225922,0.02698372,-0.06430808,0.00005964,-0.00100514,-0.00270 263,0.02424985,0.00216218,-0.02684900,0.00003030,0.00013556,-0.0000027 8,-0.00000742,0.00056559,-0.00148039,0.00033286,-0.00034609,0.00011174 ,-0.00003571,-0.00022136,0.00005520,-0.00085135,0.00085234,-0.00032490 ,0.00029584,0.00011013,0.00006809,0.00005042,-0.00001785,0.00018870,0. 00039791,-0.00040997,-0.00032904,-0.00000545,0.00003378,0.00002828,0.0 0001108,-0.00000696,-0.00005140,0.00018444,-0.00008830,0.00003959,-0.0 0027212,0.00010134,0.00021219,-0.00007218,0.00000390,-0.00000920,-0.00 776612,-0.00150979,0.00573640,-0.08210218,-0.03223785,0.08736678,0.000 60093,0.00070851,-0.00822669,-0.14213644,-0.04894467,-0.07525022,0.000 12084,-0.00013543,0.00017354,-0.00119226,-0.00924508,-0.00311523,-0.00 010091,0.00007785,0.00002905,0.00000524,0.00027734,0.00006271,-0.00016 932,-0.00022030,0.00029094,-0.00001043,-0.00001822,0.00004788,0.000012 18,0.00007824,0.00003925,0.00014994,0.00010131,-0.00004600,-0.00003124 ,-0.00014882,0.00000754,0.00002910,0.00000367,0.00004006,0.00006645,0. 00004820,0.00010234,0.00000931,-0.00003879,0.00005329,0.00014876,0.000 33694,-0.00015981,0.00007506,0.00005727,-0.00000704,0.00000431,-0.0000 0785,-0.00002562,-0.00003421,-0.00000932,-0.00003516,-0.00001913,0.000 00803,-0.00001261,0.00093973,0.00033820,0.00013216,-0.00009190,-0.0001 2931,0.00000047,0.16690281,0.00391141,0.00441837,0.00415696,-0.0472669 4,-0.05434738,-0.03278505,0.00024569,-0.00013057,-0.00059453,-0.021072 04,-0.02574327,-0.01387733,0.00005973,0.00010230,0.00007182,-0.0001541 3,-0.00165186,0.00013080,-0.00021234,-0.00013294,0.00129287,-0.0000638 5,-0.00007313,0.00009646,0.00006026,0.00003086,-0.00003212,0.00005713, -0.00004773,-0.00011681,0.00000496,-0.00002820,0.00001364,0.00001973,- 0.00001580,-0.00003537,0.00005213,0.00006868,-0.00002564,0.00002585,-0 .00009736,-0.00024720,0.00029143,0.00012514,0.00067489,0.00018919,0.00 010848,0.00005358,0.00001033,-0.00001147,-0.00001931,-0.00002523,0.000 00475,0.00000025,-0.00002353,0.00000263,0.00000530,-0.00033787,-0.0005 4947,-0.00025651,-0.00015372,-0.00196531,0.00006679,0.06065354,0.07519 358,-0.02037978,-0.00216546,-0.03087741,-0.07273855,-0.03338667,-0.083 91498,0.00006460,-0.00022288,-0.00115363,-0.00383026,-0.00660990,0.001 24463,-0.00015979,-0.00013002,0.00007219,0.00015401,0.00005923,-0.0002 6784,0.00000405,0.00092887,-0.00295781,-0.00014122,0.00016800,0.000087 77,0.00021138,-0.00003251,-0.00005220,0.00034407,0.00001556,0.00018992 ,0.00000482,0.00006588,0.00005644,0.00006971,-0.00004999,-0.00008823,- 0.00005038,0.00007634,-0.00011171,-0.00000726,-0.00005803,0.00005248,- 0.00034314,0.00042246,-0.00034776,-0.00038497,-0.00017146,-0.00025147, 0.00002141,-0.00001435,-0.00000230,-0.00002946,-0.00001875,0.00002549, -0.00001913,-0.00000071,-0.00000236,0.00013210,0.00025627,0.00072909,- 0.00001492,-0.00012277,0.00005822,0.09366930,0.03991754,0.11177555,-0. 00411964,-0.00033024,0.01242622,-0.15890720,0.05341605,0.06382393,-0.0 0009431,0.00004410,0.00013035,-0.00192093,0.00993295,0.00258237,0.0000 0223,-0.00012831,-0.00008152,-0.00001029,-0.00027140,-0.00005227,0.001 25403,-0.00010099,-0.00083975,0.00053874,0.00013875,-0.00013384,-0.000 77286,0.00040711,0.00051483,-0.00043562,0.00028915,0.00126380,-0.00051 676,-0.00110340,-0.00151376,-0.00003594,0.00001906,0.00004051,-0.00000 422,-0.00001671,0.00006051,0.00001631,0.00004688,-0.00007593,0.0000346 1,-0.00038173,0.00022787,-0.00013600,-0.00005410,-0.00002277,-0.000061 61,0.00001164,-0.00000486,0.00010191,0.00009966,0.00036234,-0.00009710 ,-0.00005602,0.00008042,-0.00009190,0.00015394,-0.00001488,0.00096516, -0.00036234,-0.00010475,-0.02527882,0.00372810,0.00342337,0.18957025,- 0.00450251,0.00446747,0.00359410,0.05210589,-0.05501531,-0.02644557,0. 00004690,-0.00030034,0.00107563,0.02258362,-0.02545229,-0.01073994,-0. 00001254,0.00015723,0.00012814,0.00005795,-0.00163106,0.00014609,-0.00 034083,0.00014525,-0.00046083,-0.00008948,-0.00002484,-0.00001528,0.00 015013,-0.00007269,0.00009008,-0.00005263,-0.00043077,-0.00027738,-0.0 0034681,0.00015499,-0.00059354,0.00000431,-0.00003712,-0.00010514,-0.0 0007709,0.00010443,-0.00005943,0.00000288,-0.00010322,-0.00025156,-0.0 0037444,0.00011777,0.00061229,0.00000399,0.00002875,-0.00005199,0.0000 0543,-0.00001153,-0.00001582,-0.00033073,0.00001589,0.00009831,-0.0000 5274,0.00000939,0.00005768,0.00012953,-0.00196575,0.00012273,0.0003626 5,-0.00057700,-0.00020096,-0.00379102,0.00473958,0.00107347,-0.0654824 1,0.07568104,0.02425287,-0.00215854,-0.02684602,0.06225105,-0.02696910 ,-0.06429147,0.00005969,0.00100518,-0.00270264,0.00335329,-0.00492732, 0.00204580,-0.00011267,-0.00024144,-0.00005061,0.00010510,0.00014145,- 0.00045234,-0.00000731,-0.00056583,-0.00148180,0.00003035,-0.00013561, -0.00000285,-0.00003579,0.00022142,0.00005523,0.00033250,0.00034626,0. 00011128,-0.00085208,-0.00085294,-0.00032533,0.00005042,0.00001784,0.0 0018871,0.00029584,-0.00011013,0.00006810,-0.00000545,-0.00003378,0.00 002827,0.00039791,0.00041001,-0.00032905,0.00018446,0.00008830,0.00003 960,0.00001107,0.00000697,-0.00005140,-0.00027215,-0.00010134,0.000212 29,-0.00007220,-0.00000391,-0.00000920,0.00000045,-0.00006680,0.000058 24,-0.00010478,0.00020117,0.00064990,-0.00777022,0.00150917,0.00573587 ,-0.08209234,0.03221903,0.08734947||0.00001100,0.00001770,0.00002673,0 .00000760,0.00000024,-0.00002932,-0.00000222,-0.00001417,-0.00001180,0 .00000586,-0.00000010,-0.00002980,-0.00000196,0.00001435,-0.00001179,0 .00000920,-0.00001742,0.00002645,-0.00001864,-0.00000519,-0.00000193,- 0.00001828,0.00000533,-0.00000177,0.00000853,-0.00000203,-0.00000961,0 .00000904,0.00000225,-0.00000999,-0.00001346,-0.00000032,0.00000726,0. 00000066,-0.00000619,0.00000505,0.00000052,0.00000600,0.00000516,0.000 00074,0.00001025,0.,0.00000087,-0.00001044,0.00000002,0.00000260,0.000 00339,0.00000241,0.00000271,-0.00000351,0.00000220,0.00000232,-0.00000 001,0.00000162,0.00000580,-0.00000005,0.00000036,0.00000017,-0.0000008 6,0.00000643,-0.00000513,-0.00000138,0.00000819,-0.00000157,0.00000077 ,0.00000770,-0.00000633,0.00000139,0.00000643|||@ PENOTUS DIED A HUNDRED YEARS OLD WANTING BUT TWO... AND HE USED TO SAY BEFORE HE DIED, HAVING SPENT HIS WHOLE LIFE IN VAINLY SEARCHING AFTER THE PHILOSOPHER'S STONE, THAT IF HE HAD A MORTAL ENEMY HE DID NOT DARE TO ENCOUNTER OPENLY, HE WOULD ADVISE HIM ABOVE ALL THINGS TO GIVE HIMSELF UP TO THE STUDY AND PRACTICE OF ALCHEMY. -- NICOLAS LEMERY, M.D. "A COURSE OF CHYMISTRY", WALTER KETTILBY, LONDON, 1686 Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 31 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 18 15:58:30 2017.