Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5864. 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 03-Mar-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\exercise 2\TS 1 pm6 freq opt mo endo.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine pop=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.40404 -0.00042 0.32816 H 2.23771 -0.00089 1.41334 H 3.44959 -0.00046 -0.00435 C 0.62255 -0.6993 -0.95619 H 0.2949 -1.41377 -1.6869 C 0.62255 0.70004 -0.95543 H 0.29565 1.415 -1.68608 O 1.74906 -1.16435 -0.24433 O 1.74946 1.16416 -0.24335 C -0.60017 0.70331 1.45279 C -0.60077 -0.70466 1.45227 C -0.99125 -1.35678 0.29054 C -2.0813 -0.77063 -0.57464 C -2.08078 0.77194 -0.57393 C -0.98987 1.35655 0.29131 H -0.13825 1.24825 2.27076 H -0.13918 -1.25054 2.26983 H -0.83705 -2.43013 0.18789 H -2.0187 -1.15594 -1.60912 H -2.01841 1.15815 -1.60809 H -0.83517 2.42995 0.18971 H -3.05409 1.13766 -0.18167 H -3.05507 -1.13605 -0.18321 Add virtual bond connecting atoms C12 and C4 Dist= 4.05D+00. Add virtual bond connecting atoms C15 and C6 Dist= 4.05D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0979 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0972 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.4531 calculate D2E/DX2 analytically ! ! R4 R(1,9) 1.453 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.0732 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.3993 calculate D2E/DX2 analytically ! ! R7 R(4,8) 1.4114 calculate D2E/DX2 analytically ! ! R8 R(4,12) 2.1426 calculate D2E/DX2 analytically ! ! R9 R(6,7) 1.0733 calculate D2E/DX2 analytically ! ! R10 R(6,9) 1.4115 calculate D2E/DX2 analytically ! ! R11 R(6,15) 2.1413 calculate D2E/DX2 analytically ! ! R12 R(10,11) 1.408 calculate D2E/DX2 analytically ! ! R13 R(10,15) 1.3884 calculate D2E/DX2 analytically ! ! R14 R(10,16) 1.086 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.3883 calculate D2E/DX2 analytically ! ! R16 R(11,17) 1.086 calculate D2E/DX2 analytically ! ! R17 R(12,13) 1.5101 calculate D2E/DX2 analytically ! ! R18 R(12,18) 1.0892 calculate D2E/DX2 analytically ! ! R19 R(13,14) 1.5426 calculate D2E/DX2 analytically ! ! R20 R(13,19) 1.1057 calculate D2E/DX2 analytically ! ! R21 R(13,23) 1.1113 calculate D2E/DX2 analytically ! ! R22 R(14,15) 1.5101 calculate D2E/DX2 analytically ! ! R23 R(14,20) 1.1057 calculate D2E/DX2 analytically ! ! R24 R(14,22) 1.1113 calculate D2E/DX2 analytically ! ! R25 R(15,21) 1.0892 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 116.3555 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 108.7108 calculate D2E/DX2 analytically ! ! A3 A(2,1,9) 108.7159 calculate D2E/DX2 analytically ! ! A4 A(3,1,8) 108.0665 calculate D2E/DX2 analytically ! ! A5 A(3,1,9) 108.0673 calculate D2E/DX2 analytically ! ! A6 A(8,1,9) 106.4973 calculate D2E/DX2 analytically ! ! A7 A(5,4,6) 131.7673 calculate D2E/DX2 analytically ! ! A8 A(5,4,8) 111.5757 calculate D2E/DX2 analytically ! ! A9 A(5,4,12) 87.8191 calculate D2E/DX2 analytically ! ! A10 A(6,4,8) 109.2212 calculate D2E/DX2 analytically ! ! A11 A(6,4,12) 107.851 calculate D2E/DX2 analytically ! ! A12 A(8,4,12) 101.9216 calculate D2E/DX2 analytically ! ! A13 A(4,6,7) 131.7428 calculate D2E/DX2 analytically ! ! A14 A(4,6,9) 109.2132 calculate D2E/DX2 analytically ! ! A15 A(4,6,15) 107.8727 calculate D2E/DX2 analytically ! ! A16 A(7,6,9) 111.566 calculate D2E/DX2 analytically ! ! A17 A(7,6,15) 87.8668 calculate D2E/DX2 analytically ! ! A18 A(9,6,15) 101.9255 calculate D2E/DX2 analytically ! ! A19 A(1,8,4) 107.1306 calculate D2E/DX2 analytically ! ! A20 A(1,9,6) 107.1302 calculate D2E/DX2 analytically ! ! A21 A(11,10,15) 118.0394 calculate D2E/DX2 analytically ! ! A22 A(11,10,16) 120.1481 calculate D2E/DX2 analytically ! ! A23 A(15,10,16) 120.8901 calculate D2E/DX2 analytically ! ! A24 A(10,11,12) 118.0443 calculate D2E/DX2 analytically ! ! A25 A(10,11,17) 120.1447 calculate D2E/DX2 analytically ! ! A26 A(12,11,17) 120.8896 calculate D2E/DX2 analytically ! ! A27 A(4,12,11) 97.5229 calculate D2E/DX2 analytically ! ! A28 A(4,12,13) 95.2331 calculate D2E/DX2 analytically ! ! A29 A(4,12,18) 98.1014 calculate D2E/DX2 analytically ! ! A30 A(11,12,13) 120.0089 calculate D2E/DX2 analytically ! ! A31 A(11,12,18) 120.1279 calculate D2E/DX2 analytically ! ! A32 A(13,12,18) 115.5123 calculate D2E/DX2 analytically ! ! A33 A(12,13,14) 112.8087 calculate D2E/DX2 analytically ! ! A34 A(12,13,19) 111.094 calculate D2E/DX2 analytically ! ! A35 A(12,13,23) 107.6429 calculate D2E/DX2 analytically ! ! A36 A(14,13,19) 110.4195 calculate D2E/DX2 analytically ! ! A37 A(14,13,23) 109.206 calculate D2E/DX2 analytically ! ! A38 A(19,13,23) 105.341 calculate D2E/DX2 analytically ! ! A39 A(13,14,15) 112.8073 calculate D2E/DX2 analytically ! ! A40 A(13,14,20) 110.4194 calculate D2E/DX2 analytically ! ! A41 A(13,14,22) 109.2056 calculate D2E/DX2 analytically ! ! A42 A(15,14,20) 111.0959 calculate D2E/DX2 analytically ! ! A43 A(15,14,22) 107.6413 calculate D2E/DX2 analytically ! ! A44 A(20,14,22) 105.3429 calculate D2E/DX2 analytically ! ! A45 A(6,15,10) 97.5541 calculate D2E/DX2 analytically ! ! A46 A(6,15,14) 95.2603 calculate D2E/DX2 analytically ! ! A47 A(6,15,21) 98.0983 calculate D2E/DX2 analytically ! ! A48 A(10,15,14) 119.9962 calculate D2E/DX2 analytically ! ! A49 A(10,15,21) 120.1209 calculate D2E/DX2 analytically ! ! A50 A(14,15,21) 115.5091 calculate D2E/DX2 analytically ! ! D1 D(2,1,8,4) 108.2382 calculate D2E/DX2 analytically ! ! D2 D(3,1,8,4) -124.6407 calculate D2E/DX2 analytically ! ! D3 D(9,1,8,4) -8.7388 calculate D2E/DX2 analytically ! ! D4 D(2,1,9,6) -108.2235 calculate D2E/DX2 analytically ! ! D5 D(3,1,9,6) 124.6516 calculate D2E/DX2 analytically ! ! D6 D(8,1,9,6) 8.7502 calculate D2E/DX2 analytically ! ! D7 D(5,4,6,7) -0.0693 calculate D2E/DX2 analytically ! ! D8 D(5,4,6,9) -146.4416 calculate D2E/DX2 analytically ! ! D9 D(5,4,6,15) 103.5413 calculate D2E/DX2 analytically ! ! D10 D(8,4,6,7) 146.3916 calculate D2E/DX2 analytically ! ! D11 D(8,4,6,9) 0.0193 calculate D2E/DX2 analytically ! ! D12 D(8,4,6,15) -109.9979 calculate D2E/DX2 analytically ! ! D13 D(12,4,6,7) -103.6026 calculate D2E/DX2 analytically ! ! D14 D(12,4,6,9) 110.0251 calculate D2E/DX2 analytically ! ! D15 D(12,4,6,15) 0.008 calculate D2E/DX2 analytically ! ! D16 D(5,4,8,1) 159.2082 calculate D2E/DX2 analytically ! ! D17 D(6,4,8,1) 5.5126 calculate D2E/DX2 analytically ! ! D18 D(12,4,8,1) -108.404 calculate D2E/DX2 analytically ! ! D19 D(5,4,12,11) 169.2619 calculate D2E/DX2 analytically ! ! D20 D(5,4,12,13) -69.4941 calculate D2E/DX2 analytically ! ! D21 D(5,4,12,18) 47.2435 calculate D2E/DX2 analytically ! ! D22 D(6,4,12,11) -57.263 calculate D2E/DX2 analytically ! ! D23 D(6,4,12,13) 63.981 calculate D2E/DX2 analytically ! ! D24 D(6,4,12,18) -179.2814 calculate D2E/DX2 analytically ! ! D25 D(8,4,12,11) 57.6654 calculate D2E/DX2 analytically ! ! D26 D(8,4,12,13) 178.9093 calculate D2E/DX2 analytically ! ! D27 D(8,4,12,18) -64.353 calculate D2E/DX2 analytically ! ! D28 D(4,6,9,1) -5.5434 calculate D2E/DX2 analytically ! ! D29 D(7,6,9,1) -159.164 calculate D2E/DX2 analytically ! ! D30 D(15,6,9,1) 108.3964 calculate D2E/DX2 analytically ! ! D31 D(4,6,15,10) 57.2504 calculate D2E/DX2 analytically ! ! D32 D(4,6,15,14) -63.9921 calculate D2E/DX2 analytically ! ! D33 D(4,6,15,21) 179.2686 calculate D2E/DX2 analytically ! ! D34 D(7,6,15,10) -169.276 calculate D2E/DX2 analytically ! ! D35 D(7,6,15,14) 69.4815 calculate D2E/DX2 analytically ! ! D36 D(7,6,15,21) -47.2578 calculate D2E/DX2 analytically ! ! D37 D(9,6,15,10) -57.6791 calculate D2E/DX2 analytically ! ! D38 D(9,6,15,14) -178.9216 calculate D2E/DX2 analytically ! ! D39 D(9,6,15,21) 64.3391 calculate D2E/DX2 analytically ! ! D40 D(15,10,11,12) -0.0132 calculate D2E/DX2 analytically ! ! D41 D(15,10,11,17) 169.1012 calculate D2E/DX2 analytically ! ! D42 D(16,10,11,12) -169.1222 calculate D2E/DX2 analytically ! ! D43 D(16,10,11,17) -0.0078 calculate D2E/DX2 analytically ! ! D44 D(11,10,15,6) -65.1079 calculate D2E/DX2 analytically ! ! D45 D(11,10,15,14) 35.4564 calculate D2E/DX2 analytically ! ! D46 D(11,10,15,21) -169.0669 calculate D2E/DX2 analytically ! ! D47 D(16,10,15,6) 103.9166 calculate D2E/DX2 analytically ! ! D48 D(16,10,15,14) -155.5191 calculate D2E/DX2 analytically ! ! D49 D(16,10,15,21) -0.0424 calculate D2E/DX2 analytically ! ! D50 D(10,11,12,4) 65.0917 calculate D2E/DX2 analytically ! ! D51 D(10,11,12,13) -35.4245 calculate D2E/DX2 analytically ! ! D52 D(10,11,12,18) 169.0367 calculate D2E/DX2 analytically ! ! D53 D(17,11,12,4) -103.938 calculate D2E/DX2 analytically ! ! D54 D(17,11,12,13) 155.5458 calculate D2E/DX2 analytically ! ! D55 D(17,11,12,18) 0.007 calculate D2E/DX2 analytically ! ! D56 D(4,12,13,14) -68.1124 calculate D2E/DX2 analytically ! ! D57 D(4,12,13,19) 56.4912 calculate D2E/DX2 analytically ! ! D58 D(4,12,13,23) 171.3412 calculate D2E/DX2 analytically ! ! D59 D(11,12,13,14) 33.7008 calculate D2E/DX2 analytically ! ! D60 D(11,12,13,19) 158.3044 calculate D2E/DX2 analytically ! ! D61 D(11,12,13,23) -86.8456 calculate D2E/DX2 analytically ! ! D62 D(18,12,13,14) -169.6795 calculate D2E/DX2 analytically ! ! D63 D(18,12,13,19) -45.0759 calculate D2E/DX2 analytically ! ! D64 D(18,12,13,23) 69.7741 calculate D2E/DX2 analytically ! ! D65 D(12,13,14,15) 0.0264 calculate D2E/DX2 analytically ! ! D66 D(12,13,14,20) 124.9991 calculate D2E/DX2 analytically ! ! D67 D(12,13,14,22) -119.6184 calculate D2E/DX2 analytically ! ! D68 D(19,13,14,15) -124.9452 calculate D2E/DX2 analytically ! ! D69 D(19,13,14,20) 0.0275 calculate D2E/DX2 analytically ! ! D70 D(19,13,14,22) 115.4101 calculate D2E/DX2 analytically ! ! D71 D(23,13,14,15) 119.6744 calculate D2E/DX2 analytically ! ! D72 D(23,13,14,20) -115.3529 calculate D2E/DX2 analytically ! ! D73 D(23,13,14,22) 0.0296 calculate D2E/DX2 analytically ! ! D74 D(13,14,15,6) 68.1161 calculate D2E/DX2 analytically ! ! D75 D(13,14,15,10) -33.7475 calculate D2E/DX2 analytically ! ! D76 D(13,14,15,21) 169.6928 calculate D2E/DX2 analytically ! ! D77 D(20,14,15,6) -56.4875 calculate D2E/DX2 analytically ! ! D78 D(20,14,15,10) -158.3511 calculate D2E/DX2 analytically ! ! D79 D(20,14,15,21) 45.0892 calculate D2E/DX2 analytically ! ! D80 D(22,14,15,6) -171.3399 calculate D2E/DX2 analytically ! ! D81 D(22,14,15,10) 86.7964 calculate D2E/DX2 analytically ! ! D82 D(22,14,15,21) -69.7632 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.404035 -0.000416 0.328156 2 1 0 2.237709 -0.000893 1.413341 3 1 0 3.449590 -0.000458 -0.004349 4 6 0 0.622545 -0.699301 -0.956188 5 1 0 0.294897 -1.413772 -1.686904 6 6 0 0.622551 0.700037 -0.955429 7 1 0 0.295651 1.414998 -1.686082 8 8 0 1.749056 -1.164346 -0.244327 9 8 0 1.749460 1.164155 -0.243346 10 6 0 -0.600171 0.703310 1.452786 11 6 0 -0.600767 -0.704658 1.452273 12 6 0 -0.991248 -1.356784 0.290536 13 6 0 -2.081304 -0.770627 -0.574635 14 6 0 -2.080777 0.771941 -0.573931 15 6 0 -0.989873 1.356548 0.291312 16 1 0 -0.138253 1.248249 2.270760 17 1 0 -0.139177 -1.250536 2.269828 18 1 0 -0.837054 -2.430125 0.187887 19 1 0 -2.018704 -1.155942 -1.609121 20 1 0 -2.018411 1.158152 -1.608089 21 1 0 -0.835165 2.429946 0.189710 22 1 0 -3.054092 1.137664 -0.181668 23 1 0 -3.055073 -1.136051 -0.183208 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097857 0.000000 3 H 1.097153 1.865074 0.000000 4 C 2.304710 2.951474 3.063750 0.000000 5 H 3.241374 3.922023 3.844546 1.073204 0.000000 6 C 2.304758 2.951459 3.063886 1.399338 2.260664 7 H 3.241271 3.922086 3.844356 2.260501 2.828770 8 O 1.453089 2.083331 2.074618 1.411396 2.063449 9 O 1.453034 2.083347 2.074581 2.291408 3.293223 10 C 3.284094 2.924213 4.361089 3.043930 3.891123 11 C 3.284575 2.924679 4.361541 2.701334 3.340582 12 C 3.656377 3.677675 4.652700 2.142646 2.359594 13 C 4.639668 4.816473 5.613303 2.731569 2.701316 14 C 4.639379 4.816206 5.613019 3.101391 3.414656 15 C 3.655314 3.676803 4.651635 2.895283 3.638495 16 H 3.434546 2.817928 4.428093 3.845121 4.789267 17 H 3.435232 2.818646 4.428750 3.360247 3.983817 18 H 4.053125 4.105737 4.931080 2.536748 2.414359 19 H 4.964766 5.346631 5.814867 2.758811 2.329222 20 H 4.964811 5.346680 5.814929 3.293897 3.460115 21 H 4.051943 4.104730 4.929873 3.637332 4.424126 22 H 5.598776 5.643007 6.604895 4.182342 4.471162 23 H 5.599377 5.643677 6.605468 3.783269 3.682462 6 7 8 9 10 6 C 0.000000 7 H 1.073260 0.000000 8 O 2.291420 3.293032 0.000000 9 O 1.411521 2.063485 2.328501 0.000000 10 C 2.700844 3.340881 3.447782 2.934281 0.000000 11 C 3.044126 3.891758 2.934524 3.448355 1.407968 12 C 2.896082 3.639492 2.798638 3.761867 2.397447 13 C 3.101401 3.414994 3.864683 4.304403 2.911474 14 C 2.731061 2.701446 4.304122 3.864432 2.510874 15 C 2.141327 2.359253 3.760791 2.797645 1.388384 16 H 3.359710 3.984053 3.963359 3.145038 1.086006 17 H 3.845419 4.789924 3.145446 3.964054 2.167392 18 H 3.638067 4.424901 2.911524 4.449142 3.387403 19 H 3.293660 3.460043 4.007337 4.631118 3.852834 20 H 2.758716 2.329578 4.631161 4.007420 3.404004 21 H 2.535521 2.414013 4.448092 2.910335 2.152174 22 H 3.782582 3.682520 5.326669 4.804021 2.980240 23 H 4.182399 4.471446 4.804601 5.327110 3.476531 11 12 13 14 15 11 C 0.000000 12 C 1.388300 0.000000 13 C 2.510916 1.510074 0.000000 14 C 2.911405 2.542803 1.542568 0.000000 15 C 2.397458 2.713332 2.542825 1.510127 0.000000 16 H 2.167415 3.381580 3.993442 3.477432 2.157591 17 H 1.086022 2.157524 3.477519 3.993393 3.381582 18 H 2.152148 1.089208 2.209871 3.518585 3.791166 19 H 3.403871 2.169032 1.105689 2.189110 3.314022 20 H 3.852998 3.314324 2.189103 1.105681 2.169096 21 H 3.387440 3.791286 3.518629 2.209904 1.089239 22 H 3.476020 3.271173 2.177685 1.111290 2.128995 23 H 2.980691 2.128974 1.111295 2.177694 3.271585 16 17 18 19 20 16 H 0.000000 17 H 2.498785 0.000000 18 H 4.284521 2.492577 0.000000 19 H 4.936568 4.311359 2.499815 0.000000 20 H 4.311448 4.936754 4.182926 2.314094 0.000000 21 H 2.492562 4.284535 4.860072 4.182720 2.499922 22 H 3.811660 4.495560 4.216746 2.893143 1.762876 23 H 4.496074 3.812210 2.594600 1.762863 2.892805 21 22 23 21 H 0.000000 22 H 2.594523 0.000000 23 H 4.217036 2.273716 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.404035 -0.000416 0.328156 2 1 0 2.237709 -0.000893 1.413341 3 1 0 3.449590 -0.000458 -0.004349 4 6 0 0.622545 -0.699301 -0.956188 5 1 0 0.294897 -1.413772 -1.686904 6 6 0 0.622551 0.700037 -0.955429 7 1 0 0.295651 1.414998 -1.686082 8 8 0 1.749056 -1.164346 -0.244327 9 8 0 1.749460 1.164155 -0.243346 10 6 0 -0.600171 0.703310 1.452786 11 6 0 -0.600767 -0.704658 1.452273 12 6 0 -0.991248 -1.356784 0.290536 13 6 0 -2.081304 -0.770627 -0.574635 14 6 0 -2.080777 0.771941 -0.573931 15 6 0 -0.989873 1.356548 0.291312 16 1 0 -0.138253 1.248249 2.270760 17 1 0 -0.139177 -1.250536 2.269828 18 1 0 -0.837054 -2.430125 0.187887 19 1 0 -2.018704 -1.155942 -1.609121 20 1 0 -2.018411 1.158152 -1.608089 21 1 0 -0.835165 2.429946 0.189710 22 1 0 -3.054092 1.137664 -0.181668 23 1 0 -3.055073 -1.136051 -0.183208 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533708 1.0814058 0.9942671 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 4.542967948283 -0.000785944684 0.620124945818 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H2 Shell 2 S 6 bf 5 - 5 4.228657359559 -0.001687362976 2.670827399333 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H3 Shell 3 S 6 bf 6 - 6 6.518780555157 -0.000865194202 -0.008218441997 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C4 Shell 4 SP 6 bf 7 - 10 1.176439819338 -1.321487395792 -1.806933474597 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 11 - 11 0.557274912654 -2.671641952966 -3.187786595515 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C6 Shell 6 SP 6 bf 12 - 15 1.176450998456 1.322878191549 -1.805499172462 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 16 - 16 0.558699444256 2.673958640043 -3.186233240634 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom O8 Shell 8 SP 6 bf 17 - 20 3.305237147942 -2.200294957067 -0.461711139915 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O9 Shell 9 SP 6 bf 21 - 24 3.306000332326 2.199934233129 -0.459857318579 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom C10 Shell 10 SP 6 bf 25 - 28 -1.134158718570 1.329063126041 2.745367646645 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 29 - 32 -1.135284835125 -1.331610797893 2.744398217139 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C12 Shell 12 SP 6 bf 33 - 36 -1.873186911011 -2.563950386463 0.549033448699 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C13 Shell 13 SP 6 bf 37 - 40 -3.933094287222 -1.456274309633 -1.085902799416 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C14 Shell 14 SP 6 bf 41 - 44 -3.932098577088 1.458756751780 -1.084572432219 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C15 Shell 15 SP 6 bf 45 - 48 -1.870588846344 2.563504001289 0.550499876178 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H16 Shell 16 S 6 bf 49 - 49 -0.261260264732 2.358848647734 4.291114490466 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H17 Shell 17 S 6 bf 50 - 50 -0.263006087327 -2.363170667334 4.289353265710 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H18 Shell 18 S 6 bf 51 - 51 -1.581802357535 -4.592270906114 0.355054950884 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 52 - 52 -3.814797387456 -2.184414127402 -3.040798027721 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H20 Shell 20 S 6 bf 53 - 53 -3.814243961033 2.188589778385 -3.038847830351 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H21 Shell 21 S 6 bf 54 - 54 -1.578233217926 4.591932270481 0.358499921624 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H22 Shell 22 S 6 bf 55 - 55 -5.771397409735 2.149872951519 -0.343302790155 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H23 Shell 23 S 6 bf 56 - 56 -5.773250972332 -2.146825702827 -0.346212968399 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 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 382.1406433078 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) = -0.615375915004E-02 A.U. after 18 cycles NFock= 17 Conv=0.58D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.20D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.13D-03 Max=3.56D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.07D-04 Max=8.36D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.80D-04 Max=2.43D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.80D-05 Max=5.54D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=8.13D-06 Max=8.32D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.91D-06 Max=2.19D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 68 RMS=4.85D-07 Max=6.14D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 45 RMS=1.24D-07 Max=1.19D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 8 RMS=1.72D-08 Max=1.42D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.03D-09 Max=1.74D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16556 -1.08677 -1.05742 -0.96427 -0.95368 Alpha occ. eigenvalues -- -0.94493 -0.86781 -0.80107 -0.78771 -0.76550 Alpha occ. eigenvalues -- -0.65827 -0.63424 -0.62155 -0.60249 -0.58367 Alpha occ. eigenvalues -- -0.56780 -0.55264 -0.52880 -0.50294 -0.49928 Alpha occ. eigenvalues -- -0.49385 -0.48621 -0.46379 -0.46173 -0.44394 Alpha occ. eigenvalues -- -0.42939 -0.42391 -0.38879 -0.30845 -0.29896 Alpha virt. eigenvalues -- 0.01633 0.01788 0.06114 0.08346 0.08934 Alpha virt. eigenvalues -- 0.11346 0.14396 0.14881 0.16243 0.16811 Alpha virt. eigenvalues -- 0.17374 0.18489 0.18558 0.18863 0.19229 Alpha virt. eigenvalues -- 0.19976 0.20750 0.20836 0.21216 0.21798 Alpha virt. eigenvalues -- 0.21914 0.22708 0.23003 0.23603 0.23953 Alpha virt. eigenvalues -- 0.24107 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16556 -1.08677 -1.05742 -0.96427 -0.95368 1 1 C 1S 0.32743 -0.12254 0.00018 0.32598 0.30479 2 1PX -0.15188 0.02442 0.00000 0.02604 0.03259 3 1PY 0.00005 0.00004 0.24857 0.00002 0.00007 4 1PZ -0.11809 0.03798 0.00007 0.03215 0.00048 5 2 H 1S 0.10655 -0.03310 0.00006 0.16318 0.12528 6 3 H 1S 0.09841 -0.04772 0.00006 0.15059 0.14902 7 4 C 1S 0.29776 0.08219 -0.15944 -0.34019 -0.26010 8 1PX 0.13712 -0.09796 -0.12173 0.00281 -0.00104 9 1PY 0.07167 0.01749 0.11276 -0.07185 -0.05846 10 1PZ 0.09581 -0.00360 -0.07634 0.05877 0.00774 11 5 H 1S 0.07466 0.05559 -0.06661 -0.15761 -0.09774 12 6 C 1S 0.29770 0.08237 0.15948 -0.34033 -0.26030 13 1PX 0.13705 -0.09792 0.12183 0.00287 -0.00095 14 1PY -0.07183 -0.01735 0.11259 0.07169 0.05831 15 1PZ 0.09567 -0.00353 0.07642 0.05887 0.00780 16 7 H 1S 0.07465 0.05564 0.06660 -0.15775 -0.09792 17 8 O 1S 0.46991 -0.14672 -0.62333 0.04736 0.07240 18 1PX -0.06622 -0.03275 0.06258 0.16032 0.15748 19 1PY 0.21026 -0.05236 -0.08794 0.04654 0.05129 20 1PZ -0.02409 -0.00931 0.02666 0.13817 0.10531 21 9 O 1S 0.46968 -0.14636 0.62352 0.04744 0.07260 22 1PX -0.06625 -0.03280 -0.06255 0.16039 0.15760 23 1PY -0.21018 0.05234 -0.08806 -0.04675 -0.05149 24 1PZ -0.02421 -0.00929 -0.02664 0.13815 0.10531 25 10 C 1S 0.07833 0.31890 0.02248 0.34693 -0.26142 26 1PX 0.00693 -0.04182 0.00279 0.00623 -0.03267 27 1PY -0.01516 -0.05621 0.01639 -0.08258 0.06020 28 1PZ -0.03271 -0.10654 -0.01274 0.00632 -0.00098 29 11 C 1S 0.07830 0.31890 -0.02264 0.34739 -0.26093 30 1PX 0.00693 -0.04179 -0.00274 0.00623 -0.03279 31 1PY 0.01520 0.05633 0.01634 0.08225 -0.06053 32 1PZ -0.03267 -0.10648 0.01280 0.00619 -0.00126 33 12 C 1S 0.07843 0.34274 -0.04746 0.07239 -0.02252 34 1PX 0.01941 -0.03419 -0.01565 0.03915 -0.12767 35 1PY 0.02805 0.10656 0.00216 0.03772 -0.01313 36 1PZ -0.00056 0.01499 0.00396 0.14886 -0.11351 37 13 C 1S 0.05195 0.35852 -0.01649 -0.16186 0.36176 38 1PX 0.01962 0.06177 -0.00807 0.01091 -0.05255 39 1PY 0.00818 0.05598 0.01024 -0.02757 0.06873 40 1PZ 0.00953 0.05338 -0.00313 0.05529 -0.03073 41 14 C 1S 0.05197 0.35855 0.01624 -0.16228 0.36114 42 1PX 0.01963 0.06176 0.00806 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0.11986 0.00101 -0.00077 0.27483 36 1PZ 0.23138 0.02712 -0.04097 -0.06902 0.05606 37 13 C 1S -0.06470 -0.10247 -0.05738 0.07712 -0.17733 38 1PX 0.03237 0.05467 -0.05740 0.19834 0.10778 39 1PY 0.03041 0.04879 0.01442 -0.02270 0.07128 40 1PZ -0.19370 -0.05677 0.12571 -0.30427 0.01422 41 14 C 1S -0.06470 -0.10315 0.05580 -0.07722 -0.17626 42 1PX 0.03217 0.05398 0.05819 -0.19814 0.10624 43 1PY -0.03035 -0.04894 0.01373 -0.02290 -0.07118 44 1PZ -0.19369 -0.05544 -0.12652 0.30433 0.01585 45 15 C 1S 0.31193 0.02385 0.01010 0.18434 -0.16879 46 1PX 0.00151 -0.01494 -0.00142 0.07841 -0.06463 47 1PY -0.18278 -0.11987 -0.00077 -0.00076 -0.27514 48 1PZ 0.23130 0.02634 0.04139 0.06892 0.05436 49 16 H 1S -0.18085 0.01222 0.00950 0.08157 0.23689 50 17 H 1S -0.18088 0.01247 -0.00935 -0.08142 0.23838 51 18 H 1S -0.04442 0.08738 -0.00910 0.14772 0.38058 52 19 H 1S -0.11471 0.00048 0.14011 -0.35362 0.13512 53 20 H 1S -0.11462 0.00202 -0.14003 0.35364 0.13591 54 21 H 1S -0.04472 0.08734 0.01033 -0.14772 0.38254 55 22 H 1S 0.15585 0.14820 0.05235 -0.21453 0.20050 56 23 H 1S 0.15590 0.14872 -0.05009 0.21466 0.20308 51 52 53 54 55 V V V V V Eigenvalues -- 0.21914 0.22708 0.23003 0.23603 0.23953 1 1 C 1S -0.00005 -0.00031 0.00000 -0.00002 0.01391 2 1PX 0.00000 0.00087 0.00000 0.00000 -0.00217 3 1PY 0.00871 -0.00001 -0.00804 -0.00700 -0.00002 4 1PZ 0.00013 -0.00203 -0.00001 -0.00002 0.01399 5 2 H 1S -0.00010 0.00439 0.00001 0.00004 -0.02794 6 3 H 1S 0.00005 -0.00031 0.00000 0.00001 -0.00188 7 4 C 1S 0.02128 -0.01838 -0.02278 -0.00302 -0.01989 8 1PX -0.02981 -0.00653 0.00791 0.01244 -0.00020 9 1PY -0.04340 0.01637 0.03880 0.02329 0.01871 10 1PZ -0.03100 0.00902 0.02849 0.00087 0.00414 11 5 H 1S -0.07117 0.03494 0.07036 0.02584 0.03615 12 6 C 1S -0.02056 -0.01839 0.02269 0.00309 -0.01988 13 1PX 0.02967 -0.00661 -0.00787 -0.01242 -0.00024 14 1PY -0.04270 -0.01625 0.03874 0.02337 -0.01857 15 1PZ 0.03056 0.00898 -0.02841 -0.00087 0.00404 16 7 H 1S 0.06990 0.03484 -0.07020 -0.02597 0.03599 17 8 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1.85723 18 1PX 1.45281 19 1PY 1.40158 20 1PZ 1.71419 21 9 O 1S 1.85725 22 1PX 1.45278 23 1PY 1.40143 24 1PZ 1.71449 25 10 C 1S 1.10353 26 1PX 1.05093 27 1PY 1.00038 28 1PZ 1.01977 29 11 C 1S 1.10352 30 1PX 1.05070 31 1PY 1.00041 32 1PZ 1.01969 33 12 C 1S 1.12078 34 1PX 0.95958 35 1PY 1.04873 36 1PZ 0.96773 37 13 C 1S 1.08630 38 1PX 1.07753 39 1PY 1.00089 40 1PZ 1.09979 41 14 C 1S 1.08632 42 1PX 1.07747 43 1PY 1.00097 44 1PZ 1.09983 45 15 C 1S 1.12079 46 1PX 0.95939 47 1PY 1.04873 48 1PZ 0.96761 49 16 H 1S 0.85668 50 17 H 1S 0.85670 51 18 H 1S 0.86793 52 19 H 1S 0.87074 53 20 H 1S 0.87073 54 21 H 1S 0.86795 55 22 H 1S 0.85782 56 23 H 1S 0.85783 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.786554 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.873672 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.871903 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.993879 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.825314 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.993828 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 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 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0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.264513 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.264595 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.096513 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.856678 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.856699 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.867934 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 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 0.870739 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.870732 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.867946 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.857816 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.857825 Mulliken charges: 1 1 C 0.213446 2 H 0.126328 3 H 0.128097 4 C 0.006121 5 H 0.174686 6 C 0.006172 7 H 0.174656 8 O -0.425812 9 O -0.425949 10 C -0.174611 11 C -0.174321 12 C -0.096823 13 C -0.264513 14 C -0.264595 15 C -0.096513 16 H 0.143322 17 H 0.143301 18 H 0.132066 19 H 0.129261 20 H 0.129268 21 H 0.132054 22 H 0.142184 23 H 0.142175 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.467871 4 C 0.180807 6 C 0.180828 8 O -0.425812 9 O -0.425949 10 C -0.031289 11 C -0.031019 12 C 0.035243 13 C 0.006923 14 C 0.006857 15 C 0.035541 APT charges: 1 1 C 0.213446 2 H 0.126328 3 H 0.128097 4 C 0.006121 5 H 0.174686 6 C 0.006172 7 H 0.174656 8 O -0.425812 9 O -0.425949 10 C -0.174611 11 C -0.174321 12 C -0.096823 13 C -0.264513 14 C -0.264595 15 C -0.096513 16 H 0.143322 17 H 0.143301 18 H 0.132066 19 H 0.129261 20 H 0.129268 21 H 0.132054 22 H 0.142184 23 H 0.142175 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.467871 4 C 0.180807 6 C 0.180828 8 O -0.425812 9 O -0.425949 10 C -0.031289 11 C -0.031019 12 C 0.035243 13 C 0.006923 14 C 0.006857 15 C 0.035541 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1531 Y= 0.0002 Z= -0.8205 Tot= 1.4152 N-N= 3.821406433078D+02 E-N=-6.880738369387D+02 KE=-3.752890527249D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.165562 -1.023684 2 O -1.086774 -1.118413 3 O -1.057416 -0.868342 4 O -0.964273 -0.969557 5 O -0.953677 -0.967530 6 O -0.944927 -0.984038 7 O -0.867811 -0.803183 8 O -0.801068 -0.735989 9 O -0.787713 -0.817666 10 O -0.765502 -0.794921 11 O -0.658269 -0.633348 12 O -0.634237 -0.606766 13 O -0.621555 -0.602758 14 O -0.602486 -0.640954 15 O -0.583671 -0.555582 16 O -0.567803 -0.543472 17 O -0.552642 -0.507345 18 O -0.528802 -0.499503 19 O -0.502937 -0.527589 20 O -0.499281 -0.493958 21 O -0.493851 -0.487838 22 O -0.486208 -0.342739 23 O -0.463794 -0.415794 24 O -0.461727 -0.470806 25 O -0.443940 -0.403965 26 O -0.429388 -0.448085 27 O -0.423915 -0.445386 28 O -0.388790 -0.382052 29 O -0.308450 -0.370854 30 O -0.298958 -0.302335 31 V 0.016328 -0.300390 32 V 0.017879 -0.285213 33 V 0.061142 -0.190745 34 V 0.083463 -0.151130 35 V 0.089342 -0.257392 36 V 0.113456 -0.133734 37 V 0.143964 -0.214546 38 V 0.148814 -0.227469 39 V 0.162428 -0.159823 40 V 0.168107 -0.154132 41 V 0.173744 -0.219008 42 V 0.184887 -0.270747 43 V 0.185579 -0.196649 44 V 0.188630 -0.267240 45 V 0.192292 -0.245690 46 V 0.199764 -0.226003 47 V 0.207498 -0.259819 48 V 0.208363 -0.240234 49 V 0.212162 -0.257049 50 V 0.217985 -0.270275 51 V 0.219140 -0.261648 52 V 0.227082 -0.263245 53 V 0.230032 -0.261824 54 V 0.236028 -0.243490 55 V 0.239532 -0.246724 56 V 0.241072 -0.215543 Total kinetic energy from orbitals=-3.752890527249D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 57.132 0.006 83.071 -0.867 0.020 68.596 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001910 -0.000002481 0.000003795 2 1 0.000000310 0.000000134 0.000000508 3 1 -0.000000399 -0.000000050 -0.000000427 4 6 -0.000011046 -0.000023979 0.000012641 5 1 -0.000003460 -0.000000364 -0.000007812 6 6 -0.000000951 0.000024484 -0.000000587 7 1 -0.000002630 0.000000422 -0.000000985 8 8 0.000005676 -0.000001438 0.000004427 9 8 -0.000004072 0.000000440 -0.000002222 10 6 0.000013463 -0.000030640 0.000002629 11 6 0.000018557 0.000036395 0.000015546 12 6 0.000003972 -0.000010747 -0.000023586 13 6 -0.000004132 0.000002832 -0.000000155 14 6 0.000002276 -0.000003331 0.000001983 15 6 -0.000008489 0.000009133 -0.000005046 16 1 -0.000001776 -0.000000012 0.000000839 17 1 -0.000003328 0.000000435 0.000001420 18 1 -0.000004003 -0.000003256 0.000002806 19 1 0.000001962 0.000003350 -0.000000954 20 1 0.000002512 -0.000002556 -0.000000604 21 1 -0.000001848 -0.000000155 0.000001388 22 1 -0.000000448 0.000003160 -0.000003051 23 1 -0.000000237 -0.000001777 -0.000002555 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036395 RMS 0.000009094 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000024578 RMS 0.000003827 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.09661 0.00107 0.00229 0.00400 0.00497 Eigenvalues --- 0.01068 0.01195 0.01348 0.01716 0.01949 Eigenvalues --- 0.02242 0.02360 0.02470 0.02950 0.02993 Eigenvalues --- 0.03078 0.03240 0.03297 0.03745 0.04072 Eigenvalues --- 0.04608 0.04632 0.05592 0.05695 0.05785 Eigenvalues --- 0.06609 0.06666 0.06881 0.07120 0.07185 Eigenvalues --- 0.07811 0.08532 0.08906 0.09336 0.10302 Eigenvalues --- 0.10382 0.10587 0.11471 0.14466 0.20080 Eigenvalues --- 0.23766 0.24411 0.24599 0.25138 0.25210 Eigenvalues --- 0.25210 0.26363 0.26374 0.26775 0.26809 Eigenvalues --- 0.26986 0.27618 0.28278 0.31242 0.32360 Eigenvalues --- 0.32603 0.34189 0.34695 0.38082 0.42072 Eigenvalues --- 0.49368 0.51819 0.57762 Eigenvectors required to have negative eigenvalues: R11 R8 R6 R12 R13 1 -0.59128 -0.59070 0.15914 -0.15656 0.14137 R15 D10 D8 D29 D16 1 0.14122 -0.13940 0.13936 0.11100 -0.11085 RFO step: Lambda0=4.909904837D-09 Lambda=-3.98782221D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00022422 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07465 0.00000 0.00000 0.00000 0.00000 2.07465 R2 2.07332 0.00000 0.00000 0.00000 0.00000 2.07332 R3 2.74594 0.00000 0.00000 -0.00005 -0.00005 2.74589 R4 2.74584 0.00001 0.00000 0.00006 0.00006 2.74589 R5 2.02806 0.00001 0.00000 0.00006 0.00006 2.02812 R6 2.64437 0.00002 0.00000 0.00003 0.00003 2.64440 R7 2.66715 0.00001 0.00000 0.00011 0.00011 2.66726 R8 4.04901 -0.00001 0.00000 -0.00116 -0.00116 4.04785 R9 2.02817 0.00000 0.00000 -0.00005 -0.00005 2.02812 R10 2.66739 0.00000 0.00000 -0.00013 -0.00013 2.66726 R11 4.04652 -0.00001 0.00000 0.00133 0.00133 4.04785 R12 2.66067 -0.00002 0.00000 -0.00004 -0.00004 2.66063 R13 2.62367 0.00001 0.00000 -0.00006 -0.00006 2.62360 R14 2.05225 0.00000 0.00000 0.00002 0.00002 2.05227 R15 2.62351 0.00002 0.00000 0.00009 0.00009 2.62360 R16 2.05228 0.00000 0.00000 -0.00001 -0.00001 2.05227 R17 2.85363 0.00000 0.00000 0.00005 0.00005 2.85367 R18 2.05830 0.00000 0.00000 0.00003 0.00003 2.05833 R19 2.91503 0.00000 0.00000 -0.00001 -0.00001 2.91502 R20 2.08945 0.00000 0.00000 0.00001 0.00001 2.08945 R21 2.10004 0.00000 0.00000 -0.00001 -0.00001 2.10003 R22 2.85373 0.00000 0.00000 -0.00005 -0.00005 2.85367 R23 2.08943 0.00000 0.00000 0.00002 0.00002 2.08945 R24 2.10003 0.00000 0.00000 0.00000 0.00000 2.10003 R25 2.05836 0.00000 0.00000 -0.00003 -0.00003 2.05833 A1 2.03079 0.00000 0.00000 0.00000 0.00000 2.03079 A2 1.89736 0.00000 0.00000 0.00005 0.00005 1.89741 A3 1.89745 0.00000 0.00000 -0.00004 -0.00004 1.89741 A4 1.88612 0.00000 0.00000 0.00000 0.00000 1.88611 A5 1.88613 0.00000 0.00000 -0.00002 -0.00002 1.88611 A6 1.85873 0.00000 0.00000 0.00000 0.00000 1.85873 A7 2.29977 0.00000 0.00000 -0.00024 -0.00024 2.29954 A8 1.94736 0.00000 0.00000 -0.00004 -0.00004 1.94733 A9 1.53273 0.00000 0.00000 0.00041 0.00041 1.53314 A10 1.90627 0.00000 0.00000 -0.00007 -0.00007 1.90620 A11 1.88236 0.00000 0.00000 0.00019 0.00019 1.88255 A12 1.77887 0.00000 0.00000 0.00000 0.00000 1.77887 A13 2.29935 0.00000 0.00000 0.00019 0.00019 2.29954 A14 1.90613 0.00000 0.00000 0.00007 0.00007 1.90620 A15 1.88273 0.00000 0.00000 -0.00019 -0.00019 1.88255 A16 1.94719 0.00000 0.00000 0.00013 0.00013 1.94733 A17 1.53356 0.00000 0.00000 -0.00042 -0.00042 1.53314 A18 1.77894 0.00000 0.00000 -0.00007 -0.00007 1.77887 A19 1.86978 0.00000 0.00000 -0.00001 -0.00001 1.86977 A20 1.86977 0.00000 0.00000 0.00000 0.00000 1.86977 A21 2.06018 0.00000 0.00000 0.00007 0.00007 2.06025 A22 2.09698 0.00000 0.00000 -0.00002 -0.00002 2.09696 A23 2.10993 0.00000 0.00000 -0.00002 -0.00002 2.10991 A24 2.06026 0.00000 0.00000 -0.00002 -0.00002 2.06025 A25 2.09692 0.00000 0.00000 0.00004 0.00004 2.09696 A26 2.10992 0.00000 0.00000 -0.00001 -0.00001 2.10991 A27 1.70210 0.00000 0.00000 0.00017 0.00017 1.70227 A28 1.66213 0.00000 0.00000 0.00016 0.00016 1.66230 A29 1.71219 0.00000 0.00000 0.00008 0.00008 1.71228 A30 2.09455 0.00000 0.00000 -0.00005 -0.00005 2.09450 A31 2.09663 0.00000 0.00000 -0.00007 -0.00007 2.09655 A32 2.01607 0.00000 0.00000 -0.00004 -0.00004 2.01603 A33 1.96888 0.00000 0.00000 0.00001 0.00001 1.96889 A34 1.93896 0.00000 0.00000 -0.00001 -0.00001 1.93894 A35 1.87872 0.00000 0.00000 0.00002 0.00002 1.87874 A36 1.92718 0.00000 0.00000 -0.00006 -0.00006 1.92713 A37 1.90600 0.00000 0.00000 0.00005 0.00005 1.90605 A38 1.83855 0.00000 0.00000 0.00000 0.00000 1.83855 A39 1.96886 0.00000 0.00000 0.00003 0.00003 1.96889 A40 1.92718 0.00000 0.00000 -0.00005 -0.00005 1.92713 A41 1.90600 0.00000 0.00000 0.00005 0.00005 1.90605 A42 1.93899 0.00000 0.00000 -0.00005 -0.00005 1.93894 A43 1.87869 0.00000 0.00000 0.00004 0.00004 1.87874 A44 1.83858 0.00000 0.00000 -0.00003 -0.00003 1.83855 A45 1.70264 0.00000 0.00000 -0.00037 -0.00037 1.70227 A46 1.66261 0.00000 0.00000 -0.00031 -0.00031 1.66230 A47 1.71214 0.00000 0.00000 0.00014 0.00014 1.71227 A48 2.09433 0.00000 0.00000 0.00017 0.00017 2.09449 A49 2.09651 0.00000 0.00000 0.00005 0.00005 2.09655 A50 2.01601 0.00000 0.00000 0.00001 0.00001 2.01603 D1 1.88911 0.00000 0.00000 -0.00015 -0.00015 1.88896 D2 -2.17539 0.00000 0.00000 -0.00012 -0.00012 -2.17551 D3 -0.15252 0.00000 0.00000 -0.00014 -0.00014 -0.15266 D4 -1.88886 0.00000 0.00000 -0.00010 -0.00010 -1.88896 D5 2.17558 0.00000 0.00000 -0.00007 -0.00007 2.17551 D6 0.15272 0.00000 0.00000 -0.00006 -0.00006 0.15266 D7 -0.00121 0.00000 0.00000 0.00121 0.00121 0.00000 D8 -2.55589 0.00000 0.00000 0.00037 0.00037 -2.55551 D9 1.80714 0.00000 0.00000 0.00051 0.00051 1.80765 D10 2.55502 0.00000 0.00000 0.00050 0.00050 2.55551 D11 0.00034 0.00000 0.00000 -0.00034 -0.00034 0.00000 D12 -1.91982 0.00000 0.00000 -0.00020 -0.00020 -1.92002 D13 -1.80821 0.00000 0.00000 0.00056 0.00056 -1.80765 D14 1.92030 0.00000 0.00000 -0.00028 -0.00028 1.92002 D15 0.00014 0.00000 0.00000 -0.00014 -0.00014 0.00000 D16 2.77871 0.00000 0.00000 -0.00033 -0.00033 2.77837 D17 0.09621 0.00000 0.00000 0.00029 0.00029 0.09651 D18 -1.89201 0.00000 0.00000 0.00011 0.00011 -1.89190 D19 2.95418 0.00000 0.00000 0.00013 0.00013 2.95431 D20 -1.21290 0.00000 0.00000 0.00015 0.00015 -1.21276 D21 0.82455 0.00000 0.00000 0.00015 0.00015 0.82470 D22 -0.99943 0.00000 0.00000 0.00009 0.00009 -0.99933 D23 1.11668 0.00000 0.00000 0.00010 0.00010 1.11678 D24 -3.12905 0.00000 0.00000 0.00011 0.00011 -3.12894 D25 1.00645 0.00000 0.00000 0.00008 0.00008 1.00654 D26 3.12256 0.00000 0.00000 0.00010 0.00010 3.12265 D27 -1.12317 0.00000 0.00000 0.00010 0.00010 -1.12307 D28 -0.09675 0.00000 0.00000 0.00024 0.00024 -0.09651 D29 -2.77794 0.00000 0.00000 -0.00044 -0.00044 -2.77837 D30 1.89187 0.00000 0.00000 0.00002 0.00002 1.89190 D31 0.99921 0.00000 0.00000 0.00013 0.00013 0.99933 D32 -1.11687 0.00000 0.00000 0.00009 0.00009 -1.11678 D33 3.12883 0.00000 0.00000 0.00012 0.00012 3.12894 D34 -2.95442 0.00000 0.00000 0.00011 0.00011 -2.95431 D35 1.21268 0.00000 0.00000 0.00007 0.00007 1.21276 D36 -0.82480 0.00000 0.00000 0.00010 0.00010 -0.82470 D37 -1.00669 0.00000 0.00000 0.00015 0.00015 -1.00654 D38 -3.12277 0.00000 0.00000 0.00012 0.00012 -3.12265 D39 1.12293 0.00000 0.00000 0.00014 0.00014 1.12307 D40 -0.00023 0.00000 0.00000 0.00023 0.00023 0.00000 D41 2.95137 0.00000 0.00000 0.00030 0.00030 2.95167 D42 -2.95174 0.00000 0.00000 0.00007 0.00007 -2.95167 D43 -0.00014 0.00000 0.00000 0.00014 0.00014 0.00000 D44 -1.13635 0.00000 0.00000 0.00009 0.00009 -1.13626 D45 0.61883 0.00000 0.00000 -0.00046 -0.00046 0.61837 D46 -2.95077 0.00000 0.00000 0.00015 0.00015 -2.95063 D47 1.81369 0.00000 0.00000 0.00026 0.00026 1.81394 D48 -2.71432 0.00000 0.00000 -0.00030 -0.00030 -2.71462 D49 -0.00074 0.00000 0.00000 0.00031 0.00031 -0.00043 D50 1.13606 0.00000 0.00000 0.00019 0.00019 1.13626 D51 -0.61827 0.00000 0.00000 -0.00009 -0.00009 -0.61837 D52 2.95025 0.00000 0.00000 0.00038 0.00038 2.95063 D53 -1.81406 0.00000 0.00000 0.00012 0.00012 -1.81394 D54 2.71479 0.00000 0.00000 -0.00017 -0.00017 2.71462 D55 0.00012 0.00000 0.00000 0.00030 0.00030 0.00043 D56 -1.18879 0.00000 0.00000 -0.00006 -0.00006 -1.18885 D57 0.98596 0.00000 0.00000 -0.00014 -0.00014 0.98582 D58 2.99047 0.00000 0.00000 -0.00013 -0.00013 2.99033 D59 0.58819 0.00000 0.00000 0.00023 0.00023 0.58842 D60 2.76293 0.00000 0.00000 0.00015 0.00015 2.76308 D61 -1.51574 0.00000 0.00000 0.00016 0.00016 -1.51558 D62 -2.96147 0.00000 0.00000 -0.00023 -0.00023 -2.96169 D63 -0.78672 0.00000 0.00000 -0.00031 -0.00031 -0.78703 D64 1.21779 0.00000 0.00000 -0.00030 -0.00030 1.21749 D65 0.00046 0.00000 0.00000 -0.00046 -0.00046 0.00000 D66 2.18165 0.00000 0.00000 -0.00054 -0.00054 2.18111 D67 -2.08773 0.00000 0.00000 -0.00057 -0.00057 -2.08831 D68 -2.18070 0.00000 0.00000 -0.00040 -0.00040 -2.18111 D69 0.00048 0.00000 0.00000 -0.00048 -0.00048 0.00000 D70 2.01429 0.00000 0.00000 -0.00051 -0.00051 2.01377 D71 2.08871 0.00000 0.00000 -0.00040 -0.00040 2.08831 D72 -2.01329 0.00000 0.00000 -0.00048 -0.00048 -2.01377 D73 0.00052 0.00000 0.00000 -0.00052 -0.00052 0.00000 D74 1.18885 0.00000 0.00000 0.00000 0.00000 1.18885 D75 -0.58900 0.00000 0.00000 0.00058 0.00058 -0.58842 D76 2.96170 0.00000 0.00000 0.00000 0.00000 2.96169 D77 -0.98589 0.00000 0.00000 0.00008 0.00008 -0.98582 D78 -2.76375 0.00000 0.00000 0.00066 0.00066 -2.76309 D79 0.78696 0.00000 0.00000 0.00008 0.00008 0.78703 D80 -2.99045 0.00000 0.00000 0.00011 0.00011 -2.99033 D81 1.51488 0.00000 0.00000 0.00070 0.00070 1.51558 D82 -1.21760 0.00000 0.00000 0.00011 0.00011 -1.21749 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000997 0.001800 YES RMS Displacement 0.000224 0.001200 YES Predicted change in Energy=-1.748416D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0979 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0972 -DE/DX = 0.0 ! ! R3 R(1,8) 1.4531 -DE/DX = 0.0 ! ! R4 R(1,9) 1.453 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0732 -DE/DX = 0.0 ! ! R6 R(4,6) 1.3993 -DE/DX = 0.0 ! ! R7 R(4,8) 1.4114 -DE/DX = 0.0 ! ! R8 R(4,12) 2.1426 -DE/DX = 0.0 ! ! R9 R(6,7) 1.0733 -DE/DX = 0.0 ! ! R10 R(6,9) 1.4115 -DE/DX = 0.0 ! ! R11 R(6,15) 2.1413 -DE/DX = 0.0 ! ! R12 R(10,11) 1.408 -DE/DX = 0.0 ! ! R13 R(10,15) 1.3884 -DE/DX = 0.0 ! ! R14 R(10,16) 1.086 -DE/DX = 0.0 ! ! R15 R(11,12) 1.3883 -DE/DX = 0.0 ! ! R16 R(11,17) 1.086 -DE/DX = 0.0 ! ! R17 R(12,13) 1.5101 -DE/DX = 0.0 ! ! R18 R(12,18) 1.0892 -DE/DX = 0.0 ! ! R19 R(13,14) 1.5426 -DE/DX = 0.0 ! ! R20 R(13,19) 1.1057 -DE/DX = 0.0 ! ! R21 R(13,23) 1.1113 -DE/DX = 0.0 ! ! R22 R(14,15) 1.5101 -DE/DX = 0.0 ! ! R23 R(14,20) 1.1057 -DE/DX = 0.0 ! ! R24 R(14,22) 1.1113 -DE/DX = 0.0 ! ! R25 R(15,21) 1.0892 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.3555 -DE/DX = 0.0 ! ! A2 A(2,1,8) 108.7108 -DE/DX = 0.0 ! ! A3 A(2,1,9) 108.7159 -DE/DX = 0.0 ! ! A4 A(3,1,8) 108.0665 -DE/DX = 0.0 ! ! A5 A(3,1,9) 108.0673 -DE/DX = 0.0 ! ! A6 A(8,1,9) 106.4973 -DE/DX = 0.0 ! ! A7 A(5,4,6) 131.7673 -DE/DX = 0.0 ! ! A8 A(5,4,8) 111.5757 -DE/DX = 0.0 ! ! A9 A(5,4,12) 87.8191 -DE/DX = 0.0 ! ! A10 A(6,4,8) 109.2212 -DE/DX = 0.0 ! ! A11 A(6,4,12) 107.851 -DE/DX = 0.0 ! ! A12 A(8,4,12) 101.9216 -DE/DX = 0.0 ! ! A13 A(4,6,7) 131.7428 -DE/DX = 0.0 ! ! A14 A(4,6,9) 109.2132 -DE/DX = 0.0 ! ! A15 A(4,6,15) 107.8727 -DE/DX = 0.0 ! ! A16 A(7,6,9) 111.566 -DE/DX = 0.0 ! ! A17 A(7,6,15) 87.8668 -DE/DX = 0.0 ! ! A18 A(9,6,15) 101.9255 -DE/DX = 0.0 ! ! A19 A(1,8,4) 107.1306 -DE/DX = 0.0 ! ! A20 A(1,9,6) 107.1302 -DE/DX = 0.0 ! ! A21 A(11,10,15) 118.0394 -DE/DX = 0.0 ! ! A22 A(11,10,16) 120.1481 -DE/DX = 0.0 ! ! A23 A(15,10,16) 120.8901 -DE/DX = 0.0 ! ! A24 A(10,11,12) 118.0443 -DE/DX = 0.0 ! ! A25 A(10,11,17) 120.1447 -DE/DX = 0.0 ! ! A26 A(12,11,17) 120.8896 -DE/DX = 0.0 ! ! A27 A(4,12,11) 97.5229 -DE/DX = 0.0 ! ! A28 A(4,12,13) 95.2331 -DE/DX = 0.0 ! ! A29 A(4,12,18) 98.1014 -DE/DX = 0.0 ! ! A30 A(11,12,13) 120.0089 -DE/DX = 0.0 ! ! A31 A(11,12,18) 120.1279 -DE/DX = 0.0 ! ! A32 A(13,12,18) 115.5123 -DE/DX = 0.0 ! ! A33 A(12,13,14) 112.8087 -DE/DX = 0.0 ! ! A34 A(12,13,19) 111.094 -DE/DX = 0.0 ! ! A35 A(12,13,23) 107.6429 -DE/DX = 0.0 ! ! A36 A(14,13,19) 110.4195 -DE/DX = 0.0 ! ! A37 A(14,13,23) 109.206 -DE/DX = 0.0 ! ! A38 A(19,13,23) 105.341 -DE/DX = 0.0 ! ! A39 A(13,14,15) 112.8073 -DE/DX = 0.0 ! ! A40 A(13,14,20) 110.4194 -DE/DX = 0.0 ! ! A41 A(13,14,22) 109.2056 -DE/DX = 0.0 ! ! A42 A(15,14,20) 111.0959 -DE/DX = 0.0 ! ! A43 A(15,14,22) 107.6413 -DE/DX = 0.0 ! ! A44 A(20,14,22) 105.3429 -DE/DX = 0.0 ! ! A45 A(6,15,10) 97.5541 -DE/DX = 0.0 ! ! A46 A(6,15,14) 95.2603 -DE/DX = 0.0 ! ! A47 A(6,15,21) 98.0983 -DE/DX = 0.0 ! ! A48 A(10,15,14) 119.9962 -DE/DX = 0.0 ! ! A49 A(10,15,21) 120.1209 -DE/DX = 0.0 ! ! A50 A(14,15,21) 115.5091 -DE/DX = 0.0 ! ! D1 D(2,1,8,4) 108.2382 -DE/DX = 0.0 ! ! D2 D(3,1,8,4) -124.6407 -DE/DX = 0.0 ! ! D3 D(9,1,8,4) -8.7388 -DE/DX = 0.0 ! ! D4 D(2,1,9,6) -108.2235 -DE/DX = 0.0 ! ! D5 D(3,1,9,6) 124.6516 -DE/DX = 0.0 ! ! D6 D(8,1,9,6) 8.7502 -DE/DX = 0.0 ! ! D7 D(5,4,6,7) -0.0693 -DE/DX = 0.0 ! ! D8 D(5,4,6,9) -146.4416 -DE/DX = 0.0 ! ! D9 D(5,4,6,15) 103.5413 -DE/DX = 0.0 ! ! D10 D(8,4,6,7) 146.3916 -DE/DX = 0.0 ! ! D11 D(8,4,6,9) 0.0193 -DE/DX = 0.0 ! ! D12 D(8,4,6,15) -109.9979 -DE/DX = 0.0 ! ! D13 D(12,4,6,7) -103.6026 -DE/DX = 0.0 ! ! D14 D(12,4,6,9) 110.0251 -DE/DX = 0.0 ! ! D15 D(12,4,6,15) 0.008 -DE/DX = 0.0 ! ! D16 D(5,4,8,1) 159.2082 -DE/DX = 0.0 ! ! D17 D(6,4,8,1) 5.5126 -DE/DX = 0.0 ! ! D18 D(12,4,8,1) -108.404 -DE/DX = 0.0 ! ! D19 D(5,4,12,11) 169.2619 -DE/DX = 0.0 ! ! D20 D(5,4,12,13) -69.4941 -DE/DX = 0.0 ! ! D21 D(5,4,12,18) 47.2435 -DE/DX = 0.0 ! ! D22 D(6,4,12,11) -57.263 -DE/DX = 0.0 ! ! D23 D(6,4,12,13) 63.981 -DE/DX = 0.0 ! ! D24 D(6,4,12,18) -179.2814 -DE/DX = 0.0 ! ! D25 D(8,4,12,11) 57.6654 -DE/DX = 0.0 ! ! D26 D(8,4,12,13) 178.9093 -DE/DX = 0.0 ! ! D27 D(8,4,12,18) -64.353 -DE/DX = 0.0 ! ! D28 D(4,6,9,1) -5.5434 -DE/DX = 0.0 ! ! D29 D(7,6,9,1) -159.164 -DE/DX = 0.0 ! ! D30 D(15,6,9,1) 108.3964 -DE/DX = 0.0 ! ! D31 D(4,6,15,10) 57.2504 -DE/DX = 0.0 ! ! D32 D(4,6,15,14) -63.9921 -DE/DX = 0.0 ! ! D33 D(4,6,15,21) 179.2686 -DE/DX = 0.0 ! ! D34 D(7,6,15,10) -169.276 -DE/DX = 0.0 ! ! D35 D(7,6,15,14) 69.4815 -DE/DX = 0.0 ! ! D36 D(7,6,15,21) -47.2578 -DE/DX = 0.0 ! ! D37 D(9,6,15,10) -57.6791 -DE/DX = 0.0 ! ! D38 D(9,6,15,14) -178.9216 -DE/DX = 0.0 ! ! D39 D(9,6,15,21) 64.3391 -DE/DX = 0.0 ! ! D40 D(15,10,11,12) -0.0132 -DE/DX = 0.0 ! ! D41 D(15,10,11,17) 169.1012 -DE/DX = 0.0 ! ! D42 D(16,10,11,12) -169.1222 -DE/DX = 0.0 ! ! D43 D(16,10,11,17) -0.0078 -DE/DX = 0.0 ! ! D44 D(11,10,15,6) -65.1079 -DE/DX = 0.0 ! ! D45 D(11,10,15,14) 35.4564 -DE/DX = 0.0 ! ! D46 D(11,10,15,21) -169.0669 -DE/DX = 0.0 ! ! D47 D(16,10,15,6) 103.9166 -DE/DX = 0.0 ! ! D48 D(16,10,15,14) -155.5191 -DE/DX = 0.0 ! ! D49 D(16,10,15,21) -0.0424 -DE/DX = 0.0 ! ! D50 D(10,11,12,4) 65.0917 -DE/DX = 0.0 ! ! D51 D(10,11,12,13) -35.4245 -DE/DX = 0.0 ! ! D52 D(10,11,12,18) 169.0367 -DE/DX = 0.0 ! ! D53 D(17,11,12,4) -103.938 -DE/DX = 0.0 ! ! D54 D(17,11,12,13) 155.5458 -DE/DX = 0.0 ! ! D55 D(17,11,12,18) 0.007 -DE/DX = 0.0 ! ! D56 D(4,12,13,14) -68.1124 -DE/DX = 0.0 ! ! D57 D(4,12,13,19) 56.4912 -DE/DX = 0.0 ! ! D58 D(4,12,13,23) 171.3412 -DE/DX = 0.0 ! ! D59 D(11,12,13,14) 33.7008 -DE/DX = 0.0 ! ! D60 D(11,12,13,19) 158.3044 -DE/DX = 0.0 ! ! D61 D(11,12,13,23) -86.8456 -DE/DX = 0.0 ! ! D62 D(18,12,13,14) -169.6795 -DE/DX = 0.0 ! ! D63 D(18,12,13,19) -45.0759 -DE/DX = 0.0 ! ! D64 D(18,12,13,23) 69.7741 -DE/DX = 0.0 ! ! D65 D(12,13,14,15) 0.0264 -DE/DX = 0.0 ! ! D66 D(12,13,14,20) 124.9991 -DE/DX = 0.0 ! ! D67 D(12,13,14,22) -119.6184 -DE/DX = 0.0 ! ! D68 D(19,13,14,15) -124.9452 -DE/DX = 0.0 ! ! D69 D(19,13,14,20) 0.0275 -DE/DX = 0.0 ! ! D70 D(19,13,14,22) 115.4101 -DE/DX = 0.0 ! ! D71 D(23,13,14,15) 119.6744 -DE/DX = 0.0 ! ! D72 D(23,13,14,20) -115.3529 -DE/DX = 0.0 ! ! D73 D(23,13,14,22) 0.0296 -DE/DX = 0.0 ! ! D74 D(13,14,15,6) 68.1161 -DE/DX = 0.0 ! ! D75 D(13,14,15,10) -33.7475 -DE/DX = 0.0 ! ! D76 D(13,14,15,21) 169.6928 -DE/DX = 0.0 ! ! D77 D(20,14,15,6) -56.4875 -DE/DX = 0.0 ! ! D78 D(20,14,15,10) -158.3511 -DE/DX = 0.0 ! ! D79 D(20,14,15,21) 45.0892 -DE/DX = 0.0 ! ! D80 D(22,14,15,6) -171.3399 -DE/DX = 0.0 ! ! D81 D(22,14,15,10) 86.7964 -DE/DX = 0.0 ! ! D82 D(22,14,15,21) -69.7632 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.404035 -0.000416 0.328156 2 1 0 2.237709 -0.000893 1.413341 3 1 0 3.449590 -0.000458 -0.004349 4 6 0 0.622545 -0.699301 -0.956188 5 1 0 0.294897 -1.413772 -1.686904 6 6 0 0.622551 0.700037 -0.955429 7 1 0 0.295651 1.414998 -1.686082 8 8 0 1.749056 -1.164346 -0.244327 9 8 0 1.749460 1.164155 -0.243346 10 6 0 -0.600171 0.703310 1.452786 11 6 0 -0.600767 -0.704658 1.452273 12 6 0 -0.991248 -1.356784 0.290536 13 6 0 -2.081304 -0.770627 -0.574635 14 6 0 -2.080777 0.771941 -0.573931 15 6 0 -0.989873 1.356548 0.291312 16 1 0 -0.138253 1.248249 2.270760 17 1 0 -0.139177 -1.250536 2.269828 18 1 0 -0.837054 -2.430125 0.187887 19 1 0 -2.018704 -1.155942 -1.609121 20 1 0 -2.018411 1.158152 -1.608089 21 1 0 -0.835165 2.429946 0.189710 22 1 0 -3.054092 1.137664 -0.181668 23 1 0 -3.055073 -1.136051 -0.183208 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097857 0.000000 3 H 1.097153 1.865074 0.000000 4 C 2.304710 2.951474 3.063750 0.000000 5 H 3.241374 3.922023 3.844546 1.073204 0.000000 6 C 2.304758 2.951459 3.063886 1.399338 2.260664 7 H 3.241271 3.922086 3.844356 2.260501 2.828770 8 O 1.453089 2.083331 2.074618 1.411396 2.063449 9 O 1.453034 2.083347 2.074581 2.291408 3.293223 10 C 3.284094 2.924213 4.361089 3.043930 3.891123 11 C 3.284575 2.924679 4.361541 2.701334 3.340582 12 C 3.656377 3.677675 4.652700 2.142646 2.359594 13 C 4.639668 4.816473 5.613303 2.731569 2.701316 14 C 4.639379 4.816206 5.613019 3.101391 3.414656 15 C 3.655314 3.676803 4.651635 2.895283 3.638495 16 H 3.434546 2.817928 4.428093 3.845121 4.789267 17 H 3.435232 2.818646 4.428750 3.360247 3.983817 18 H 4.053125 4.105737 4.931080 2.536748 2.414359 19 H 4.964766 5.346631 5.814867 2.758811 2.329222 20 H 4.964811 5.346680 5.814929 3.293897 3.460115 21 H 4.051943 4.104730 4.929873 3.637332 4.424126 22 H 5.598776 5.643007 6.604895 4.182342 4.471162 23 H 5.599377 5.643677 6.605468 3.783269 3.682462 6 7 8 9 10 6 C 0.000000 7 H 1.073260 0.000000 8 O 2.291420 3.293032 0.000000 9 O 1.411521 2.063485 2.328501 0.000000 10 C 2.700844 3.340881 3.447782 2.934281 0.000000 11 C 3.044126 3.891758 2.934524 3.448355 1.407968 12 C 2.896082 3.639492 2.798638 3.761867 2.397447 13 C 3.101401 3.414994 3.864683 4.304403 2.911474 14 C 2.731061 2.701446 4.304122 3.864432 2.510874 15 C 2.141327 2.359253 3.760791 2.797645 1.388384 16 H 3.359710 3.984053 3.963359 3.145038 1.086006 17 H 3.845419 4.789924 3.145446 3.964054 2.167392 18 H 3.638067 4.424901 2.911524 4.449142 3.387403 19 H 3.293660 3.460043 4.007337 4.631118 3.852834 20 H 2.758716 2.329578 4.631161 4.007420 3.404004 21 H 2.535521 2.414013 4.448092 2.910335 2.152174 22 H 3.782582 3.682520 5.326669 4.804021 2.980240 23 H 4.182399 4.471446 4.804601 5.327110 3.476531 11 12 13 14 15 11 C 0.000000 12 C 1.388300 0.000000 13 C 2.510916 1.510074 0.000000 14 C 2.911405 2.542803 1.542568 0.000000 15 C 2.397458 2.713332 2.542825 1.510127 0.000000 16 H 2.167415 3.381580 3.993442 3.477432 2.157591 17 H 1.086022 2.157524 3.477519 3.993393 3.381582 18 H 2.152148 1.089208 2.209871 3.518585 3.791166 19 H 3.403871 2.169032 1.105689 2.189110 3.314022 20 H 3.852998 3.314324 2.189103 1.105681 2.169096 21 H 3.387440 3.791286 3.518629 2.209904 1.089239 22 H 3.476020 3.271173 2.177685 1.111290 2.128995 23 H 2.980691 2.128974 1.111295 2.177694 3.271585 16 17 18 19 20 16 H 0.000000 17 H 2.498785 0.000000 18 H 4.284521 2.492577 0.000000 19 H 4.936568 4.311359 2.499815 0.000000 20 H 4.311448 4.936754 4.182926 2.314094 0.000000 21 H 2.492562 4.284535 4.860072 4.182720 2.499922 22 H 3.811660 4.495560 4.216746 2.893143 1.762876 23 H 4.496074 3.812210 2.594600 1.762863 2.892805 21 22 23 21 H 0.000000 22 H 2.594523 0.000000 23 H 4.217036 2.273716 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.404035 -0.000416 0.328156 2 1 0 2.237709 -0.000893 1.413341 3 1 0 3.449590 -0.000458 -0.004349 4 6 0 0.622545 -0.699301 -0.956188 5 1 0 0.294897 -1.413772 -1.686904 6 6 0 0.622551 0.700037 -0.955429 7 1 0 0.295651 1.414998 -1.686082 8 8 0 1.749056 -1.164346 -0.244327 9 8 0 1.749460 1.164155 -0.243346 10 6 0 -0.600171 0.703310 1.452786 11 6 0 -0.600767 -0.704658 1.452273 12 6 0 -0.991248 -1.356784 0.290536 13 6 0 -2.081304 -0.770627 -0.574635 14 6 0 -2.080777 0.771941 -0.573931 15 6 0 -0.989873 1.356548 0.291312 16 1 0 -0.138253 1.248249 2.270760 17 1 0 -0.139177 -1.250536 2.269828 18 1 0 -0.837054 -2.430125 0.187887 19 1 0 -2.018704 -1.155942 -1.609121 20 1 0 -2.018411 1.158152 -1.608089 21 1 0 -0.835165 2.429946 0.189710 22 1 0 -3.054092 1.137664 -0.181668 23 1 0 -3.055073 -1.136051 -0.183208 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533708 1.0814058 0.9942671 1|1| IMPERIAL COLLEGE-CHWS-271|FTS|RPM6|ZDO|C9H12O2|YTL14|03-Mar-2017| 0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid= ultrafine pop=full gfprint||Title Card Required||0,1|C,2.404035,-0.000 416,0.328156|H,2.237709,-0.000893,1.413341|H,3.44959,-0.000458,-0.0043 49|C,0.622545,-0.699301,-0.956188|H,0.294897,-1.413772,-1.686904|C,0.6 22551,0.700037,-0.955429|H,0.295651,1.414998,-1.686082|O,1.749056,-1.1 64346,-0.244327|O,1.74946,1.164155,-0.243346|C,-0.600171,0.70331,1.452 786|C,-0.600767,-0.704658,1.452273|C,-0.991248,-1.356784,0.290536|C,-2 .081304,-0.770627,-0.574635|C,-2.080777,0.771941,-0.573931|C,-0.989873 ,1.356548,0.291312|H,-0.138253,1.248249,2.27076|H,-0.139177,-1.250536, 2.269828|H,-0.837054,-2.430125,0.187887|H,-2.018704,-1.155942,-1.60912 1|H,-2.018411,1.158152,-1.608089|H,-0.835165,2.429946,0.18971|H,-3.054 092,1.137664,-0.181668|H,-3.055073,-1.136051,-0.183208||Version=EM64W- G09RevD.01|State=1-A|HF=-0.0061538|RMSD=5.793e-009|RMSF=9.094e-006|Dip ole=-0.4536788,0.0000804,-0.3227991|Polar=0.,0.,0.,0.,0.,0.|PG=C01 [X( C9H12O2)]||@ THE REASON MAN'S BEST FRIEND IS A DOG IS BECAUSE HE WAGS HIS TAIL INSTEAD OF HIS TONGUE. Job cpu time: 0 days 0 hours 0 minutes 10.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 03 16:14:36 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\exercise 2\TS 1 pm6 freq opt mo endo.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.404035,-0.000416,0.328156 H,0,2.237709,-0.000893,1.413341 H,0,3.44959,-0.000458,-0.004349 C,0,0.622545,-0.699301,-0.956188 H,0,0.294897,-1.413772,-1.686904 C,0,0.622551,0.700037,-0.955429 H,0,0.295651,1.414998,-1.686082 O,0,1.749056,-1.164346,-0.244327 O,0,1.74946,1.164155,-0.243346 C,0,-0.600171,0.70331,1.452786 C,0,-0.600767,-0.704658,1.452273 C,0,-0.991248,-1.356784,0.290536 C,0,-2.081304,-0.770627,-0.574635 C,0,-2.080777,0.771941,-0.573931 C,0,-0.989873,1.356548,0.291312 H,0,-0.138253,1.248249,2.27076 H,0,-0.139177,-1.250536,2.269828 H,0,-0.837054,-2.430125,0.187887 H,0,-2.018704,-1.155942,-1.609121 H,0,-2.018411,1.158152,-1.608089 H,0,-0.835165,2.429946,0.18971 H,0,-3.054092,1.137664,-0.181668 H,0,-3.055073,-1.136051,-0.183208 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0979 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0972 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.4531 calculate D2E/DX2 analytically ! ! R4 R(1,9) 1.453 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.0732 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.3993 calculate D2E/DX2 analytically ! ! R7 R(4,8) 1.4114 calculate D2E/DX2 analytically ! ! R8 R(4,12) 2.1426 calculate D2E/DX2 analytically ! ! R9 R(6,7) 1.0733 calculate D2E/DX2 analytically ! ! R10 R(6,9) 1.4115 calculate D2E/DX2 analytically ! ! R11 R(6,15) 2.1413 calculate D2E/DX2 analytically ! ! R12 R(10,11) 1.408 calculate D2E/DX2 analytically ! ! R13 R(10,15) 1.3884 calculate D2E/DX2 analytically ! ! R14 R(10,16) 1.086 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.3883 calculate D2E/DX2 analytically ! ! R16 R(11,17) 1.086 calculate D2E/DX2 analytically ! ! R17 R(12,13) 1.5101 calculate D2E/DX2 analytically ! ! R18 R(12,18) 1.0892 calculate D2E/DX2 analytically ! ! R19 R(13,14) 1.5426 calculate D2E/DX2 analytically ! ! R20 R(13,19) 1.1057 calculate D2E/DX2 analytically ! ! R21 R(13,23) 1.1113 calculate D2E/DX2 analytically ! ! R22 R(14,15) 1.5101 calculate D2E/DX2 analytically ! ! R23 R(14,20) 1.1057 calculate D2E/DX2 analytically ! ! R24 R(14,22) 1.1113 calculate D2E/DX2 analytically ! ! R25 R(15,21) 1.0892 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 116.3555 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 108.7108 calculate D2E/DX2 analytically ! ! A3 A(2,1,9) 108.7159 calculate D2E/DX2 analytically ! ! A4 A(3,1,8) 108.0665 calculate D2E/DX2 analytically ! ! A5 A(3,1,9) 108.0673 calculate D2E/DX2 analytically ! ! A6 A(8,1,9) 106.4973 calculate D2E/DX2 analytically ! ! A7 A(5,4,6) 131.7673 calculate D2E/DX2 analytically ! ! A8 A(5,4,8) 111.5757 calculate D2E/DX2 analytically ! ! A9 A(5,4,12) 87.8191 calculate D2E/DX2 analytically ! ! A10 A(6,4,8) 109.2212 calculate D2E/DX2 analytically ! ! A11 A(6,4,12) 107.851 calculate D2E/DX2 analytically ! ! A12 A(8,4,12) 101.9216 calculate D2E/DX2 analytically ! ! A13 A(4,6,7) 131.7428 calculate D2E/DX2 analytically ! ! A14 A(4,6,9) 109.2132 calculate D2E/DX2 analytically ! ! A15 A(4,6,15) 107.8727 calculate D2E/DX2 analytically ! ! A16 A(7,6,9) 111.566 calculate D2E/DX2 analytically ! ! A17 A(7,6,15) 87.8668 calculate D2E/DX2 analytically ! ! A18 A(9,6,15) 101.9255 calculate D2E/DX2 analytically ! ! A19 A(1,8,4) 107.1306 calculate D2E/DX2 analytically ! ! A20 A(1,9,6) 107.1302 calculate D2E/DX2 analytically ! ! A21 A(11,10,15) 118.0394 calculate D2E/DX2 analytically ! ! A22 A(11,10,16) 120.1481 calculate D2E/DX2 analytically ! ! A23 A(15,10,16) 120.8901 calculate D2E/DX2 analytically ! ! A24 A(10,11,12) 118.0443 calculate D2E/DX2 analytically ! ! A25 A(10,11,17) 120.1447 calculate D2E/DX2 analytically ! ! A26 A(12,11,17) 120.8896 calculate D2E/DX2 analytically ! ! A27 A(4,12,11) 97.5229 calculate D2E/DX2 analytically ! ! A28 A(4,12,13) 95.2331 calculate D2E/DX2 analytically ! ! A29 A(4,12,18) 98.1014 calculate D2E/DX2 analytically ! ! A30 A(11,12,13) 120.0089 calculate D2E/DX2 analytically ! ! A31 A(11,12,18) 120.1279 calculate D2E/DX2 analytically ! ! A32 A(13,12,18) 115.5123 calculate D2E/DX2 analytically ! ! A33 A(12,13,14) 112.8087 calculate D2E/DX2 analytically ! ! A34 A(12,13,19) 111.094 calculate D2E/DX2 analytically ! ! A35 A(12,13,23) 107.6429 calculate D2E/DX2 analytically ! ! A36 A(14,13,19) 110.4195 calculate D2E/DX2 analytically ! ! A37 A(14,13,23) 109.206 calculate D2E/DX2 analytically ! ! A38 A(19,13,23) 105.341 calculate D2E/DX2 analytically ! ! A39 A(13,14,15) 112.8073 calculate D2E/DX2 analytically ! ! A40 A(13,14,20) 110.4194 calculate D2E/DX2 analytically ! ! A41 A(13,14,22) 109.2056 calculate D2E/DX2 analytically ! ! A42 A(15,14,20) 111.0959 calculate D2E/DX2 analytically ! ! A43 A(15,14,22) 107.6413 calculate D2E/DX2 analytically ! ! A44 A(20,14,22) 105.3429 calculate D2E/DX2 analytically ! ! A45 A(6,15,10) 97.5541 calculate D2E/DX2 analytically ! ! A46 A(6,15,14) 95.2603 calculate D2E/DX2 analytically ! ! A47 A(6,15,21) 98.0983 calculate D2E/DX2 analytically ! ! A48 A(10,15,14) 119.9962 calculate D2E/DX2 analytically ! ! A49 A(10,15,21) 120.1209 calculate D2E/DX2 analytically ! ! A50 A(14,15,21) 115.5091 calculate D2E/DX2 analytically ! ! D1 D(2,1,8,4) 108.2382 calculate D2E/DX2 analytically ! ! D2 D(3,1,8,4) -124.6407 calculate D2E/DX2 analytically ! ! D3 D(9,1,8,4) -8.7388 calculate D2E/DX2 analytically ! ! D4 D(2,1,9,6) -108.2235 calculate D2E/DX2 analytically ! ! D5 D(3,1,9,6) 124.6516 calculate D2E/DX2 analytically ! ! D6 D(8,1,9,6) 8.7502 calculate D2E/DX2 analytically ! ! D7 D(5,4,6,7) -0.0693 calculate D2E/DX2 analytically ! ! D8 D(5,4,6,9) -146.4416 calculate D2E/DX2 analytically ! ! D9 D(5,4,6,15) 103.5413 calculate D2E/DX2 analytically ! ! D10 D(8,4,6,7) 146.3916 calculate D2E/DX2 analytically ! ! D11 D(8,4,6,9) 0.0193 calculate D2E/DX2 analytically ! ! D12 D(8,4,6,15) -109.9979 calculate D2E/DX2 analytically ! ! D13 D(12,4,6,7) -103.6026 calculate D2E/DX2 analytically ! ! D14 D(12,4,6,9) 110.0251 calculate D2E/DX2 analytically ! ! D15 D(12,4,6,15) 0.008 calculate D2E/DX2 analytically ! ! D16 D(5,4,8,1) 159.2082 calculate D2E/DX2 analytically ! ! D17 D(6,4,8,1) 5.5126 calculate D2E/DX2 analytically ! ! D18 D(12,4,8,1) -108.404 calculate D2E/DX2 analytically ! ! D19 D(5,4,12,11) 169.2619 calculate D2E/DX2 analytically ! ! D20 D(5,4,12,13) -69.4941 calculate D2E/DX2 analytically ! ! D21 D(5,4,12,18) 47.2435 calculate D2E/DX2 analytically ! ! D22 D(6,4,12,11) -57.263 calculate D2E/DX2 analytically ! ! D23 D(6,4,12,13) 63.981 calculate D2E/DX2 analytically ! ! D24 D(6,4,12,18) -179.2814 calculate D2E/DX2 analytically ! ! D25 D(8,4,12,11) 57.6654 calculate D2E/DX2 analytically ! ! D26 D(8,4,12,13) 178.9093 calculate D2E/DX2 analytically ! ! D27 D(8,4,12,18) -64.353 calculate D2E/DX2 analytically ! ! D28 D(4,6,9,1) -5.5434 calculate D2E/DX2 analytically ! ! D29 D(7,6,9,1) -159.164 calculate D2E/DX2 analytically ! ! D30 D(15,6,9,1) 108.3964 calculate D2E/DX2 analytically ! ! D31 D(4,6,15,10) 57.2504 calculate D2E/DX2 analytically ! ! D32 D(4,6,15,14) -63.9921 calculate D2E/DX2 analytically ! ! D33 D(4,6,15,21) 179.2686 calculate D2E/DX2 analytically ! ! D34 D(7,6,15,10) -169.276 calculate D2E/DX2 analytically ! ! D35 D(7,6,15,14) 69.4815 calculate D2E/DX2 analytically ! ! D36 D(7,6,15,21) -47.2578 calculate D2E/DX2 analytically ! ! D37 D(9,6,15,10) -57.6791 calculate D2E/DX2 analytically ! ! D38 D(9,6,15,14) -178.9216 calculate D2E/DX2 analytically ! ! D39 D(9,6,15,21) 64.3391 calculate D2E/DX2 analytically ! ! D40 D(15,10,11,12) -0.0132 calculate D2E/DX2 analytically ! ! D41 D(15,10,11,17) 169.1012 calculate D2E/DX2 analytically ! ! D42 D(16,10,11,12) -169.1222 calculate D2E/DX2 analytically ! ! D43 D(16,10,11,17) -0.0078 calculate D2E/DX2 analytically ! ! D44 D(11,10,15,6) -65.1079 calculate D2E/DX2 analytically ! ! D45 D(11,10,15,14) 35.4564 calculate D2E/DX2 analytically ! ! D46 D(11,10,15,21) -169.0669 calculate D2E/DX2 analytically ! ! D47 D(16,10,15,6) 103.9166 calculate D2E/DX2 analytically ! ! D48 D(16,10,15,14) -155.5191 calculate D2E/DX2 analytically ! ! D49 D(16,10,15,21) -0.0424 calculate D2E/DX2 analytically ! ! D50 D(10,11,12,4) 65.0917 calculate D2E/DX2 analytically ! ! D51 D(10,11,12,13) -35.4245 calculate D2E/DX2 analytically ! ! D52 D(10,11,12,18) 169.0367 calculate D2E/DX2 analytically ! ! D53 D(17,11,12,4) -103.938 calculate D2E/DX2 analytically ! ! D54 D(17,11,12,13) 155.5458 calculate D2E/DX2 analytically ! ! D55 D(17,11,12,18) 0.007 calculate D2E/DX2 analytically ! ! D56 D(4,12,13,14) -68.1124 calculate D2E/DX2 analytically ! ! D57 D(4,12,13,19) 56.4912 calculate D2E/DX2 analytically ! ! D58 D(4,12,13,23) 171.3412 calculate D2E/DX2 analytically ! ! D59 D(11,12,13,14) 33.7008 calculate D2E/DX2 analytically ! ! D60 D(11,12,13,19) 158.3044 calculate D2E/DX2 analytically ! ! D61 D(11,12,13,23) -86.8456 calculate D2E/DX2 analytically ! ! D62 D(18,12,13,14) -169.6795 calculate D2E/DX2 analytically ! ! D63 D(18,12,13,19) -45.0759 calculate D2E/DX2 analytically ! ! D64 D(18,12,13,23) 69.7741 calculate D2E/DX2 analytically ! ! D65 D(12,13,14,15) 0.0264 calculate D2E/DX2 analytically ! ! D66 D(12,13,14,20) 124.9991 calculate D2E/DX2 analytically ! ! D67 D(12,13,14,22) -119.6184 calculate D2E/DX2 analytically ! ! D68 D(19,13,14,15) -124.9452 calculate D2E/DX2 analytically ! ! D69 D(19,13,14,20) 0.0275 calculate D2E/DX2 analytically ! ! D70 D(19,13,14,22) 115.4101 calculate D2E/DX2 analytically ! ! D71 D(23,13,14,15) 119.6744 calculate D2E/DX2 analytically ! ! D72 D(23,13,14,20) -115.3529 calculate D2E/DX2 analytically ! ! D73 D(23,13,14,22) 0.0296 calculate D2E/DX2 analytically ! ! D74 D(13,14,15,6) 68.1161 calculate D2E/DX2 analytically ! ! D75 D(13,14,15,10) -33.7475 calculate D2E/DX2 analytically ! ! D76 D(13,14,15,21) 169.6928 calculate D2E/DX2 analytically ! ! D77 D(20,14,15,6) -56.4875 calculate D2E/DX2 analytically ! ! D78 D(20,14,15,10) -158.3511 calculate D2E/DX2 analytically ! ! D79 D(20,14,15,21) 45.0892 calculate D2E/DX2 analytically ! ! D80 D(22,14,15,6) -171.3399 calculate D2E/DX2 analytically ! ! D81 D(22,14,15,10) 86.7964 calculate D2E/DX2 analytically ! ! D82 D(22,14,15,21) -69.7632 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.404035 -0.000416 0.328156 2 1 0 2.237709 -0.000893 1.413341 3 1 0 3.449590 -0.000458 -0.004349 4 6 0 0.622545 -0.699301 -0.956188 5 1 0 0.294897 -1.413772 -1.686904 6 6 0 0.622551 0.700037 -0.955429 7 1 0 0.295651 1.414998 -1.686082 8 8 0 1.749056 -1.164346 -0.244327 9 8 0 1.749460 1.164155 -0.243346 10 6 0 -0.600171 0.703310 1.452786 11 6 0 -0.600767 -0.704658 1.452273 12 6 0 -0.991248 -1.356784 0.290536 13 6 0 -2.081304 -0.770627 -0.574635 14 6 0 -2.080777 0.771941 -0.573931 15 6 0 -0.989873 1.356548 0.291312 16 1 0 -0.138253 1.248249 2.270760 17 1 0 -0.139177 -1.250536 2.269828 18 1 0 -0.837054 -2.430125 0.187887 19 1 0 -2.018704 -1.155942 -1.609121 20 1 0 -2.018411 1.158152 -1.608089 21 1 0 -0.835165 2.429946 0.189710 22 1 0 -3.054092 1.137664 -0.181668 23 1 0 -3.055073 -1.136051 -0.183208 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097857 0.000000 3 H 1.097153 1.865074 0.000000 4 C 2.304710 2.951474 3.063750 0.000000 5 H 3.241374 3.922023 3.844546 1.073204 0.000000 6 C 2.304758 2.951459 3.063886 1.399338 2.260664 7 H 3.241271 3.922086 3.844356 2.260501 2.828770 8 O 1.453089 2.083331 2.074618 1.411396 2.063449 9 O 1.453034 2.083347 2.074581 2.291408 3.293223 10 C 3.284094 2.924213 4.361089 3.043930 3.891123 11 C 3.284575 2.924679 4.361541 2.701334 3.340582 12 C 3.656377 3.677675 4.652700 2.142646 2.359594 13 C 4.639668 4.816473 5.613303 2.731569 2.701316 14 C 4.639379 4.816206 5.613019 3.101391 3.414656 15 C 3.655314 3.676803 4.651635 2.895283 3.638495 16 H 3.434546 2.817928 4.428093 3.845121 4.789267 17 H 3.435232 2.818646 4.428750 3.360247 3.983817 18 H 4.053125 4.105737 4.931080 2.536748 2.414359 19 H 4.964766 5.346631 5.814867 2.758811 2.329222 20 H 4.964811 5.346680 5.814929 3.293897 3.460115 21 H 4.051943 4.104730 4.929873 3.637332 4.424126 22 H 5.598776 5.643007 6.604895 4.182342 4.471162 23 H 5.599377 5.643677 6.605468 3.783269 3.682462 6 7 8 9 10 6 C 0.000000 7 H 1.073260 0.000000 8 O 2.291420 3.293032 0.000000 9 O 1.411521 2.063485 2.328501 0.000000 10 C 2.700844 3.340881 3.447782 2.934281 0.000000 11 C 3.044126 3.891758 2.934524 3.448355 1.407968 12 C 2.896082 3.639492 2.798638 3.761867 2.397447 13 C 3.101401 3.414994 3.864683 4.304403 2.911474 14 C 2.731061 2.701446 4.304122 3.864432 2.510874 15 C 2.141327 2.359253 3.760791 2.797645 1.388384 16 H 3.359710 3.984053 3.963359 3.145038 1.086006 17 H 3.845419 4.789924 3.145446 3.964054 2.167392 18 H 3.638067 4.424901 2.911524 4.449142 3.387403 19 H 3.293660 3.460043 4.007337 4.631118 3.852834 20 H 2.758716 2.329578 4.631161 4.007420 3.404004 21 H 2.535521 2.414013 4.448092 2.910335 2.152174 22 H 3.782582 3.682520 5.326669 4.804021 2.980240 23 H 4.182399 4.471446 4.804601 5.327110 3.476531 11 12 13 14 15 11 C 0.000000 12 C 1.388300 0.000000 13 C 2.510916 1.510074 0.000000 14 C 2.911405 2.542803 1.542568 0.000000 15 C 2.397458 2.713332 2.542825 1.510127 0.000000 16 H 2.167415 3.381580 3.993442 3.477432 2.157591 17 H 1.086022 2.157524 3.477519 3.993393 3.381582 18 H 2.152148 1.089208 2.209871 3.518585 3.791166 19 H 3.403871 2.169032 1.105689 2.189110 3.314022 20 H 3.852998 3.314324 2.189103 1.105681 2.169096 21 H 3.387440 3.791286 3.518629 2.209904 1.089239 22 H 3.476020 3.271173 2.177685 1.111290 2.128995 23 H 2.980691 2.128974 1.111295 2.177694 3.271585 16 17 18 19 20 16 H 0.000000 17 H 2.498785 0.000000 18 H 4.284521 2.492577 0.000000 19 H 4.936568 4.311359 2.499815 0.000000 20 H 4.311448 4.936754 4.182926 2.314094 0.000000 21 H 2.492562 4.284535 4.860072 4.182720 2.499922 22 H 3.811660 4.495560 4.216746 2.893143 1.762876 23 H 4.496074 3.812210 2.594600 1.762863 2.892805 21 22 23 21 H 0.000000 22 H 2.594523 0.000000 23 H 4.217036 2.273716 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.404035 -0.000416 0.328156 2 1 0 2.237709 -0.000893 1.413341 3 1 0 3.449590 -0.000458 -0.004349 4 6 0 0.622545 -0.699301 -0.956188 5 1 0 0.294897 -1.413772 -1.686904 6 6 0 0.622551 0.700037 -0.955429 7 1 0 0.295651 1.414998 -1.686082 8 8 0 1.749056 -1.164346 -0.244327 9 8 0 1.749460 1.164155 -0.243346 10 6 0 -0.600171 0.703310 1.452786 11 6 0 -0.600767 -0.704658 1.452273 12 6 0 -0.991248 -1.356784 0.290536 13 6 0 -2.081304 -0.770627 -0.574635 14 6 0 -2.080777 0.771941 -0.573931 15 6 0 -0.989873 1.356548 0.291312 16 1 0 -0.138253 1.248249 2.270760 17 1 0 -0.139177 -1.250536 2.269828 18 1 0 -0.837054 -2.430125 0.187887 19 1 0 -2.018704 -1.155942 -1.609121 20 1 0 -2.018411 1.158152 -1.608089 21 1 0 -0.835165 2.429946 0.189710 22 1 0 -3.054092 1.137664 -0.181668 23 1 0 -3.055073 -1.136051 -0.183208 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533708 1.0814058 0.9942671 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 4.542967948283 -0.000785944684 0.620124945818 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H2 Shell 2 S 6 bf 5 - 5 4.228657359559 -0.001687362976 2.670827399333 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H3 Shell 3 S 6 bf 6 - 6 6.518780555157 -0.000865194202 -0.008218441997 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C4 Shell 4 SP 6 bf 7 - 10 1.176439819338 -1.321487395792 -1.806933474597 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 11 - 11 0.557274912654 -2.671641952966 -3.187786595515 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C6 Shell 6 SP 6 bf 12 - 15 1.176450998456 1.322878191549 -1.805499172462 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 16 - 16 0.558699444256 2.673958640043 -3.186233240634 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom O8 Shell 8 SP 6 bf 17 - 20 3.305237147942 -2.200294957067 -0.461711139915 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O9 Shell 9 SP 6 bf 21 - 24 3.306000332326 2.199934233129 -0.459857318579 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom C10 Shell 10 SP 6 bf 25 - 28 -1.134158718570 1.329063126041 2.745367646645 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 29 - 32 -1.135284835125 -1.331610797893 2.744398217139 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C12 Shell 12 SP 6 bf 33 - 36 -1.873186911011 -2.563950386463 0.549033448699 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C13 Shell 13 SP 6 bf 37 - 40 -3.933094287222 -1.456274309633 -1.085902799416 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C14 Shell 14 SP 6 bf 41 - 44 -3.932098577088 1.458756751780 -1.084572432219 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C15 Shell 15 SP 6 bf 45 - 48 -1.870588846344 2.563504001289 0.550499876178 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H16 Shell 16 S 6 bf 49 - 49 -0.261260264732 2.358848647734 4.291114490466 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H17 Shell 17 S 6 bf 50 - 50 -0.263006087327 -2.363170667334 4.289353265710 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H18 Shell 18 S 6 bf 51 - 51 -1.581802357535 -4.592270906114 0.355054950884 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 52 - 52 -3.814797387456 -2.184414127402 -3.040798027721 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H20 Shell 20 S 6 bf 53 - 53 -3.814243961033 2.188589778385 -3.038847830351 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H21 Shell 21 S 6 bf 54 - 54 -1.578233217926 4.591932270481 0.358499921624 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H22 Shell 22 S 6 bf 55 - 55 -5.771397409735 2.149872951519 -0.343302790155 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H23 Shell 23 S 6 bf 56 - 56 -5.773250972332 -2.146825702827 -0.346212968399 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 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 382.1406433078 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: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\exercise 2\TS 1 pm6 freq opt mo endo.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) = -0.615375915078E-02 A.U. after 2 cycles NFock= 1 Conv=0.53D-09 -V/T= 0.9998 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=2.48D-01 Max=4.08D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.13D-02 Max=2.30D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=5.18D-03 Max=5.54D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=8.35D-04 Max=9.98D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=1.74D-04 Max=3.01D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=3.09D-05 Max=4.60D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=6.25D-06 Max=5.95D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 71 RMS=8.89D-07 Max=6.57D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 48 RMS=1.30D-07 Max=1.80D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 11 RMS=2.49D-08 Max=3.27D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 1 RMS=6.36D-09 Max=1.31D-07 NDo= 72 LinEq1: Iter= 11 NonCon= 0 RMS=2.03D-09 Max=3.21D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 82.26 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 -- -1.16556 -1.08677 -1.05742 -0.96427 -0.95368 Alpha occ. eigenvalues -- -0.94493 -0.86781 -0.80107 -0.78771 -0.76550 Alpha occ. eigenvalues -- -0.65827 -0.63424 -0.62155 -0.60249 -0.58367 Alpha occ. eigenvalues -- -0.56780 -0.55264 -0.52880 -0.50294 -0.49928 Alpha occ. eigenvalues -- -0.49385 -0.48621 -0.46379 -0.46173 -0.44394 Alpha occ. eigenvalues -- -0.42939 -0.42391 -0.38879 -0.30845 -0.29896 Alpha virt. eigenvalues -- 0.01633 0.01788 0.06114 0.08346 0.08934 Alpha virt. eigenvalues -- 0.11346 0.14396 0.14881 0.16243 0.16811 Alpha virt. eigenvalues -- 0.17374 0.18489 0.18558 0.18863 0.19229 Alpha virt. eigenvalues -- 0.19976 0.20750 0.20836 0.21216 0.21798 Alpha virt. eigenvalues -- 0.21914 0.22708 0.23003 0.23603 0.23953 Alpha virt. eigenvalues -- 0.24107 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16556 -1.08677 -1.05742 -0.96427 -0.95368 1 1 C 1S 0.32743 -0.12254 0.00018 0.32598 0.30479 2 1PX -0.15188 0.02442 0.00000 0.02604 0.03259 3 1PY 0.00005 0.00004 0.24857 0.00002 0.00007 4 1PZ -0.11809 0.03798 0.00007 0.03215 0.00048 5 2 H 1S 0.10655 -0.03310 0.00006 0.16318 0.12528 6 3 H 1S 0.09841 -0.04772 0.00006 0.15059 0.14902 7 4 C 1S 0.29776 0.08219 -0.15944 -0.34019 -0.26010 8 1PX 0.13712 -0.09796 -0.12173 0.00281 -0.00104 9 1PY 0.07167 0.01749 0.11276 -0.07185 -0.05846 10 1PZ 0.09581 -0.00360 -0.07634 0.05877 0.00774 11 5 H 1S 0.07466 0.05559 -0.06661 -0.15761 -0.09774 12 6 C 1S 0.29770 0.08237 0.15948 -0.34033 -0.26030 13 1PX 0.13705 -0.09792 0.12183 0.00287 -0.00095 14 1PY -0.07183 -0.01735 0.11259 0.07169 0.05831 15 1PZ 0.09567 -0.00353 0.07642 0.05887 0.00780 16 7 H 1S 0.07465 0.05564 0.06660 -0.15775 -0.09792 17 8 O 1S 0.46991 -0.14672 -0.62333 0.04736 0.07240 18 1PX -0.06622 -0.03275 0.06258 0.16032 0.15748 19 1PY 0.21026 -0.05236 -0.08794 0.04654 0.05129 20 1PZ -0.02409 -0.00931 0.02666 0.13817 0.10531 21 9 O 1S 0.46968 -0.14636 0.62352 0.04744 0.07260 22 1PX -0.06625 -0.03280 -0.06255 0.16039 0.15760 23 1PY -0.21018 0.05234 -0.08806 -0.04675 -0.05149 24 1PZ -0.02421 -0.00929 -0.02664 0.13815 0.10531 25 10 C 1S 0.07833 0.31890 0.02248 0.34693 -0.26142 26 1PX 0.00693 -0.04182 0.00279 0.00623 -0.03267 27 1PY -0.01516 -0.05621 0.01639 -0.08258 0.06020 28 1PZ -0.03271 -0.10654 -0.01274 0.00632 -0.00098 29 11 C 1S 0.07830 0.31890 -0.02264 0.34739 -0.26093 30 1PX 0.00693 -0.04179 -0.00274 0.00623 -0.03279 31 1PY 0.01520 0.05633 0.01634 0.08225 -0.06053 32 1PZ -0.03267 -0.10648 0.01280 0.00619 -0.00126 33 12 C 1S 0.07843 0.34274 -0.04746 0.07239 -0.02252 34 1PX 0.01941 -0.03419 -0.01565 0.03915 -0.12767 35 1PY 0.02805 0.10656 0.00216 0.03772 -0.01313 36 1PZ -0.00056 0.01499 0.00396 0.14886 -0.11351 37 13 C 1S 0.05195 0.35852 -0.01649 -0.16186 0.36176 38 1PX 0.01962 0.06177 -0.00807 0.01091 -0.05255 39 1PY 0.00818 0.05598 0.01024 -0.02757 0.06873 40 1PZ 0.00953 0.05338 -0.00313 0.05529 -0.03073 41 14 C 1S 0.05197 0.35855 0.01624 -0.16228 0.36114 42 1PX 0.01963 0.06176 0.00806 0.01080 -0.05277 43 1PY -0.00819 -0.05605 0.01027 0.02726 -0.06903 44 1PZ 0.00952 0.05333 0.00311 0.05522 -0.03091 45 15 C 1S 0.07850 0.34281 0.04732 0.07148 -0.02365 46 1PX 0.01942 -0.03430 0.01572 0.03907 -0.12764 47 1PY -0.02806 -0.10653 0.00223 -0.03788 0.01327 48 1PZ -0.00059 0.01491 -0.00398 0.14881 -0.11345 49 16 H 1S 0.02534 0.09111 0.01097 0.14462 -0.11133 50 17 H 1S 0.02533 0.09111 -0.01101 0.14482 -0.11111 51 18 H 1S 0.02762 0.10991 -0.02651 0.00921 -0.00905 52 19 H 1S 0.02106 0.13600 -0.00921 -0.09964 0.16278 53 20 H 1S 0.02106 0.13600 0.00912 -0.09984 0.16249 54 21 H 1S 0.02765 0.10995 0.02648 0.00878 -0.00959 55 22 H 1S 0.01688 0.13862 0.00623 -0.06362 0.16923 56 23 H 1S 0.01688 0.13860 -0.00633 -0.06345 0.16953 6 7 8 9 10 O O O O O Eigenvalues -- -0.94493 -0.86781 -0.80107 -0.78771 -0.76550 1 1 C 1S 0.00073 0.44579 0.00006 0.00002 0.03930 2 1PX 0.00007 0.09704 0.00008 0.00004 0.02292 3 1PY -0.06682 -0.00013 0.28200 0.06816 0.00022 4 1PZ 0.00004 0.08246 0.00014 -0.00001 0.01777 5 2 H 1S 0.00035 0.23521 0.00004 -0.00002 0.01924 6 3 H 1S 0.00035 0.23734 0.00004 0.00003 0.02862 7 4 C 1S -0.08385 0.24789 0.34482 0.06163 -0.04191 8 1PX 0.05069 -0.12911 0.02462 0.01350 -0.06115 9 1PY 0.05940 0.21371 -0.23457 -0.04143 -0.08097 10 1PZ -0.00320 -0.09948 -0.04251 0.01741 0.03653 11 5 H 1S -0.07513 0.10065 0.25995 0.02602 0.01424 12 6 C 1S 0.08264 0.24793 -0.34469 -0.06157 -0.04236 13 1PX -0.05082 -0.12912 -0.02473 -0.01349 -0.06128 14 1PY 0.05968 -0.21356 -0.23468 -0.04145 0.08063 15 1PZ 0.00344 -0.09970 0.04228 -0.01757 0.03671 16 7 H 1S 0.07459 0.10069 -0.25988 -0.02597 0.01384 17 8 O 1S 0.09234 -0.36996 -0.11805 -0.03474 0.03684 18 1PX 0.05407 0.09861 -0.30259 -0.08115 0.01412 19 1PY 0.02206 0.16915 -0.06426 -0.01485 -0.03697 20 1PZ 0.02422 0.08008 -0.23243 -0.04219 0.03652 21 9 O 1S -0.09223 -0.37012 0.11785 0.03475 0.03695 22 1PX -0.05335 0.09851 0.30256 0.08121 0.01461 23 1PY 0.02188 -0.16920 -0.06461 -0.01493 0.03683 24 1PZ -0.02360 0.07987 0.23231 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0.00000 1.04873 48 1PZ 0.00000 0.00000 0.96761 49 16 H 1S 0.00000 0.00000 0.00000 0.85668 50 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.85670 51 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 18 H 1S 0.86793 52 19 H 1S 0.00000 0.87074 53 20 H 1S 0.00000 0.00000 0.87073 54 21 H 1S 0.00000 0.00000 0.00000 0.86795 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.85782 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 56 23 H 1S 0.85783 Gross orbital populations: 1 1 1 C 1S 1.12671 2 1PX 0.96819 3 1PY 0.68783 4 1PZ 1.00383 5 2 H 1S 0.87367 6 3 H 1S 0.87190 7 4 C 1S 1.12964 8 1PX 0.88920 9 1PY 0.97595 10 1PZ 0.99909 11 5 H 1S 0.82531 12 6 C 1S 1.12966 13 1PX 0.88914 14 1PY 0.97601 15 1PZ 0.99902 16 7 H 1S 0.82534 17 8 O 1S 1.85723 18 1PX 1.45281 19 1PY 1.40158 20 1PZ 1.71419 21 9 O 1S 1.85725 22 1PX 1.45278 23 1PY 1.40143 24 1PZ 1.71449 25 10 C 1S 1.10353 26 1PX 1.05093 27 1PY 1.00038 28 1PZ 1.01977 29 11 C 1S 1.10352 30 1PX 1.05070 31 1PY 1.00041 32 1PZ 1.01969 33 12 C 1S 1.12078 34 1PX 0.95958 35 1PY 1.04873 36 1PZ 0.96773 37 13 C 1S 1.08630 38 1PX 1.07753 39 1PY 1.00089 40 1PZ 1.09979 41 14 C 1S 1.08632 42 1PX 1.07747 43 1PY 1.00097 44 1PZ 1.09983 45 15 C 1S 1.12079 46 1PX 0.95939 47 1PY 1.04873 48 1PZ 0.96761 49 16 H 1S 0.85668 50 17 H 1S 0.85670 51 18 H 1S 0.86793 52 19 H 1S 0.87074 53 20 H 1S 0.87073 54 21 H 1S 0.86795 55 22 H 1S 0.85782 56 23 H 1S 0.85783 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.786554 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.873672 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.871903 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.993879 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.825314 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.993828 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.825344 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 6.425812 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.425949 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.174611 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.174320 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.096823 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.264513 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.264595 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.096513 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.856678 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.856699 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.867934 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 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 0.870739 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.870732 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.867946 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.857816 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.857825 Mulliken charges: 1 1 C 0.213446 2 H 0.126328 3 H 0.128097 4 C 0.006121 5 H 0.174686 6 C 0.006172 7 H 0.174656 8 O -0.425812 9 O -0.425949 10 C -0.174611 11 C -0.174320 12 C -0.096823 13 C -0.264513 14 C -0.264595 15 C -0.096513 16 H 0.143322 17 H 0.143301 18 H 0.132066 19 H 0.129261 20 H 0.129268 21 H 0.132054 22 H 0.142184 23 H 0.142175 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.467871 4 C 0.180807 6 C 0.180828 8 O -0.425812 9 O -0.425949 10 C -0.031289 11 C -0.031019 12 C 0.035243 13 C 0.006923 14 C 0.006857 15 C 0.035541 APT charges: 1 1 C 0.387588 2 H 0.060214 3 H 0.104251 4 C 0.147979 5 H 0.159864 6 C 0.147226 7 H 0.160034 8 O -0.592613 9 O -0.592307 10 C -0.220922 11 C -0.220173 12 C -0.034046 13 C -0.275266 14 C -0.275304 15 C -0.033586 16 H 0.156543 17 H 0.156476 18 H 0.123939 19 H 0.120274 20 H 0.120277 21 H 0.124025 22 H 0.137786 23 H 0.137796 Sum of APT charges = 0.00005 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.552052 4 C 0.307843 6 C 0.307260 8 O -0.592613 9 O -0.592307 10 C -0.064379 11 C -0.063697 12 C 0.089894 13 C -0.017196 14 C -0.017241 15 C 0.090439 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1531 Y= 0.0002 Z= -0.8205 Tot= 1.4152 N-N= 3.821406433078D+02 E-N=-6.880738369491D+02 KE=-3.752890527171D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.165562 -1.023684 2 O -1.086774 -1.118413 3 O -1.057416 -0.868342 4 O -0.964273 -0.969557 5 O -0.953677 -0.967530 6 O -0.944927 -0.984038 7 O -0.867811 -0.803183 8 O -0.801068 -0.735989 9 O -0.787713 -0.817666 10 O -0.765502 -0.794921 11 O -0.658269 -0.633348 12 O -0.634237 -0.606766 13 O -0.621555 -0.602758 14 O -0.602486 -0.640954 15 O -0.583671 -0.555582 16 O -0.567803 -0.543472 17 O -0.552642 -0.507345 18 O -0.528802 -0.499503 19 O -0.502937 -0.527589 20 O -0.499281 -0.493958 21 O -0.493851 -0.487838 22 O -0.486208 -0.342739 23 O -0.463794 -0.415794 24 O -0.461727 -0.470806 25 O -0.443940 -0.403965 26 O -0.429388 -0.448085 27 O -0.423915 -0.445386 28 O -0.388790 -0.382052 29 O -0.308450 -0.370854 30 O -0.298958 -0.302335 31 V 0.016328 -0.300390 32 V 0.017879 -0.285213 33 V 0.061142 -0.190745 34 V 0.083463 -0.151130 35 V 0.089342 -0.257392 36 V 0.113456 -0.133734 37 V 0.143964 -0.214546 38 V 0.148814 -0.227469 39 V 0.162428 -0.159823 40 V 0.168107 -0.154132 41 V 0.173744 -0.219008 42 V 0.184887 -0.270747 43 V 0.185579 -0.196649 44 V 0.188630 -0.267240 45 V 0.192292 -0.245690 46 V 0.199764 -0.226003 47 V 0.207498 -0.259819 48 V 0.208363 -0.240234 49 V 0.212162 -0.257049 50 V 0.217985 -0.270275 51 V 0.219140 -0.261648 52 V 0.227082 -0.263245 53 V 0.230032 -0.261824 54 V 0.236028 -0.243490 55 V 0.239532 -0.246724 56 V 0.241072 -0.215543 Total kinetic energy from orbitals=-3.752890527171D+01 Exact polarizability: 83.333 0.005 86.558 -2.902 0.014 76.886 Approx polarizability: 57.132 0.006 83.071 -0.867 0.020 68.596 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 --- -936.0773 -2.1402 -1.4633 -0.0196 0.0837 0.6590 Low frequencies --- 2.5824 77.0658 127.1908 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 14.3989805 6.6543034 9.7278065 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 -- -936.0773 77.0657 127.1908 Red. masses -- 6.6525 3.9373 4.6137 Frc consts -- 3.4345 0.0138 0.0440 IR Inten -- 0.6454 0.0855 0.2473 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.01 0.00 0.17 0.00 0.00 0.02 0.00 2 1 0.00 0.00 0.01 0.00 0.30 0.00 0.00 -0.11 0.00 3 1 0.02 0.00 0.01 0.00 0.15 0.00 0.00 0.04 0.00 4 6 0.24 0.13 -0.22 0.05 -0.07 0.05 0.04 0.12 -0.08 5 1 -0.28 -0.13 0.30 0.08 -0.18 0.15 -0.16 0.12 0.03 6 6 0.24 -0.13 -0.22 -0.05 -0.07 -0.05 -0.04 0.12 0.08 7 1 -0.28 0.13 0.30 -0.08 -0.18 -0.15 0.16 0.12 -0.03 8 8 0.00 -0.01 0.01 0.03 0.06 0.16 -0.01 0.06 -0.11 9 8 0.00 0.01 0.01 -0.03 0.06 -0.16 0.01 0.06 0.11 10 6 -0.03 0.11 -0.06 0.09 -0.12 0.01 0.05 -0.04 -0.05 11 6 -0.03 -0.11 -0.06 -0.09 -0.12 -0.01 -0.05 -0.04 0.05 12 6 -0.23 -0.07 0.24 -0.16 -0.06 -0.01 -0.20 -0.10 0.16 13 6 0.01 0.00 0.00 -0.03 0.08 -0.08 -0.13 -0.06 0.12 14 6 0.01 0.00 0.00 0.03 0.08 0.08 0.13 -0.06 -0.12 15 6 -0.23 0.07 0.24 0.16 -0.06 0.01 0.20 -0.10 -0.16 16 1 0.20 -0.05 -0.08 0.16 -0.19 0.01 0.05 -0.01 -0.08 17 1 0.20 0.05 -0.08 -0.16 -0.19 -0.01 -0.05 -0.01 0.08 18 1 -0.03 -0.02 0.00 -0.26 -0.07 -0.04 -0.18 -0.09 0.14 19 1 0.07 -0.01 0.01 0.09 0.18 -0.11 -0.22 -0.23 0.17 20 1 0.07 0.01 0.01 -0.09 0.18 0.11 0.22 -0.23 -0.17 21 1 -0.03 0.02 0.00 0.26 -0.07 0.04 0.18 -0.09 -0.14 22 1 -0.03 -0.02 -0.06 0.09 0.07 0.24 0.17 0.16 -0.20 23 1 -0.03 0.02 -0.06 -0.09 0.07 -0.24 -0.17 0.16 0.20 4 5 6 A A A Frequencies -- 158.5947 182.4381 203.9597 Red. masses -- 2.9485 2.2861 3.5201 Frc consts -- 0.0437 0.0448 0.0863 IR Inten -- 3.2265 0.0947 7.7990 Atom AN X Y Z X Y Z X Y Z 1 6 -0.22 0.00 0.21 0.00 0.03 0.00 0.11 0.00 -0.08 2 1 -0.56 0.00 0.16 0.00 0.13 0.00 0.52 0.00 -0.02 3 1 -0.12 0.00 0.54 0.00 -0.06 0.00 -0.01 0.00 -0.47 4 6 0.01 0.00 -0.09 -0.04 0.02 0.03 0.02 0.00 0.00 5 1 0.04 0.00 -0.10 0.02 0.04 -0.01 0.08 0.00 -0.02 6 6 0.01 0.00 -0.09 0.04 0.02 -0.03 0.02 0.00 0.00 7 1 0.04 0.00 -0.10 -0.02 0.04 0.01 0.08 0.00 -0.02 8 8 -0.05 0.01 0.00 -0.07 0.02 0.10 -0.10 -0.01 0.19 9 8 -0.05 -0.01 0.00 0.07 0.02 -0.10 -0.10 0.01 0.19 10 6 0.14 0.00 -0.06 -0.05 -0.07 0.04 0.13 0.00 -0.12 11 6 0.14 0.00 -0.06 0.05 -0.07 -0.04 0.13 0.00 -0.12 12 6 0.05 0.00 -0.03 0.05 -0.01 -0.08 -0.01 0.00 -0.07 13 6 -0.01 0.00 0.05 -0.09 0.01 0.10 -0.08 0.00 0.02 14 6 -0.01 0.00 0.05 0.09 0.01 -0.10 -0.08 0.00 0.02 15 6 0.05 0.00 -0.03 -0.05 -0.01 0.08 -0.01 0.00 -0.07 16 1 0.20 0.00 -0.10 -0.12 -0.09 0.09 0.25 0.00 -0.19 17 1 0.20 0.00 -0.10 0.12 -0.09 -0.09 0.25 0.00 -0.19 18 1 0.05 0.00 -0.05 0.07 0.00 -0.15 -0.04 -0.01 -0.09 19 1 -0.09 0.00 0.05 -0.39 -0.13 0.14 -0.17 0.00 0.02 20 1 -0.09 0.00 0.05 0.39 -0.13 -0.14 -0.17 0.00 0.02 21 1 0.05 0.00 -0.05 -0.07 0.00 0.15 -0.04 0.01 -0.09 22 1 0.02 0.00 0.13 0.03 0.17 -0.40 -0.05 0.00 0.10 23 1 0.02 0.00 0.13 -0.03 0.17 0.40 -0.05 0.00 0.10 7 8 9 A A A Frequencies -- 224.7415 256.3748 359.3527 Red. masses -- 4.4984 4.4625 2.9003 Frc consts -- 0.1339 0.1728 0.2207 IR Inten -- 0.0085 6.4271 2.7743 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.06 0.00 0.10 0.00 0.09 -0.01 0.00 0.02 2 1 0.00 -0.07 0.00 -0.11 0.00 0.06 -0.08 0.00 0.01 3 1 0.00 0.30 0.00 0.16 0.00 0.29 0.02 0.00 0.10 4 6 0.07 -0.17 0.01 0.08 0.00 0.09 -0.10 -0.01 0.15 5 1 0.13 -0.24 0.05 0.06 0.01 0.09 -0.12 0.01 0.14 6 6 -0.07 -0.17 -0.01 0.08 0.00 0.09 -0.10 0.01 0.15 7 1 -0.13 -0.24 -0.05 0.06 -0.01 0.09 -0.12 -0.01 0.14 8 8 0.24 -0.02 -0.12 0.19 0.01 -0.06 0.03 0.01 -0.04 9 8 -0.24 -0.02 0.12 0.20 -0.01 -0.06 0.03 -0.01 -0.04 10 6 -0.02 0.00 0.02 -0.04 0.00 -0.09 0.15 0.00 -0.05 11 6 0.02 0.00 -0.02 -0.04 0.00 -0.09 0.15 0.00 -0.05 12 6 0.01 0.04 -0.04 -0.08 0.01 -0.08 -0.11 -0.02 0.06 13 6 -0.06 0.11 0.08 -0.22 0.00 0.08 0.01 0.00 -0.10 14 6 0.06 0.11 -0.08 -0.22 0.00 0.08 0.01 0.00 -0.10 15 6 -0.01 0.04 0.04 -0.08 -0.01 -0.08 -0.11 0.02 0.06 16 1 -0.05 -0.01 0.05 0.01 0.00 -0.12 0.32 0.00 -0.15 17 1 0.05 -0.01 -0.05 0.01 0.00 -0.12 0.32 0.00 -0.15 18 1 -0.06 0.04 -0.06 -0.08 0.01 -0.12 -0.27 -0.05 0.14 19 1 -0.28 0.01 0.10 -0.39 0.00 0.08 0.21 0.01 -0.09 20 1 0.28 0.01 -0.10 -0.39 0.00 0.08 0.21 -0.01 -0.09 21 1 0.06 0.04 0.06 -0.08 -0.01 -0.12 -0.27 0.05 0.14 22 1 0.03 0.24 -0.29 -0.15 0.00 0.26 -0.06 0.01 -0.30 23 1 -0.03 0.24 0.29 -0.15 0.00 0.26 -0.06 -0.01 -0.30 10 11 12 A A A Frequencies -- 456.2475 527.1978 535.0055 Red. masses -- 2.5009 5.0138 4.4472 Frc consts -- 0.3067 0.8210 0.7500 IR Inten -- 0.5443 1.2030 1.6769 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 2 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 3 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.04 0.00 4 6 -0.09 0.01 0.08 -0.12 -0.01 0.13 -0.21 0.01 0.23 5 1 -0.02 0.03 0.01 -0.14 -0.05 0.16 -0.28 -0.05 0.29 6 6 0.09 0.01 -0.08 0.12 -0.01 -0.13 0.21 0.01 -0.23 7 1 0.02 0.03 -0.01 0.14 -0.05 -0.16 0.28 -0.05 -0.29 8 8 0.02 0.02 -0.03 0.02 0.03 -0.05 0.01 0.05 -0.08 9 8 -0.02 0.02 0.03 -0.02 0.03 0.05 -0.01 0.05 0.08 10 6 0.19 -0.02 -0.08 0.02 0.14 0.17 -0.13 -0.11 -0.06 11 6 -0.19 -0.02 0.08 -0.02 0.14 -0.17 0.12 -0.11 0.06 12 6 0.07 0.02 -0.05 -0.11 0.03 -0.10 0.00 -0.05 0.08 13 6 0.00 -0.03 0.01 -0.16 -0.18 -0.12 0.06 0.09 0.04 14 6 0.00 -0.03 -0.01 0.16 -0.18 0.12 -0.06 0.09 -0.04 15 6 -0.07 0.02 0.05 0.11 0.03 0.10 0.00 -0.05 -0.08 16 1 0.56 -0.08 -0.25 -0.12 0.04 0.30 -0.28 -0.02 -0.01 17 1 -0.56 -0.08 0.25 0.12 0.04 -0.30 0.28 -0.02 0.01 18 1 0.07 0.01 -0.02 -0.06 0.01 0.08 -0.17 -0.07 0.05 19 1 -0.12 -0.05 0.01 -0.19 -0.13 -0.14 0.20 0.11 0.03 20 1 0.12 -0.05 -0.01 0.19 -0.13 0.14 -0.20 0.11 -0.03 21 1 -0.07 0.01 0.02 0.06 0.01 -0.08 0.17 -0.07 -0.05 22 1 -0.05 -0.02 -0.14 0.19 -0.14 0.17 -0.02 0.06 0.09 23 1 0.05 -0.02 0.14 -0.19 -0.14 -0.17 0.02 0.06 -0.09 13 14 15 A A A Frequencies -- 569.9096 695.6772 769.0928 Red. masses -- 5.8598 6.8212 1.2592 Frc consts -- 1.1214 1.9450 0.4388 IR Inten -- 3.3530 0.4107 16.3009 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 0.22 0.00 0.18 0.00 0.00 0.00 2 1 0.02 0.00 0.01 0.43 0.00 0.22 0.00 0.00 0.00 3 1 0.01 0.00 0.00 0.22 0.00 0.12 0.00 0.00 0.00 4 6 0.06 0.00 -0.09 -0.14 0.03 -0.13 0.01 -0.02 -0.02 5 1 0.12 -0.02 -0.10 0.16 -0.32 0.08 0.20 0.07 -0.20 6 6 0.06 0.00 -0.09 -0.14 -0.03 -0.13 0.01 0.02 -0.02 7 1 0.12 0.02 -0.10 0.16 0.32 0.08 0.20 -0.07 -0.20 8 8 0.01 0.00 0.01 0.00 0.37 0.00 0.01 -0.01 0.00 9 8 0.01 0.00 0.01 0.00 -0.37 0.00 0.01 0.01 0.00 10 6 0.10 -0.03 0.20 0.00 0.00 0.00 0.00 -0.01 -0.01 11 6 0.10 0.02 0.20 0.00 0.00 0.00 0.00 0.01 -0.01 12 6 -0.04 0.34 0.02 0.00 -0.02 0.01 0.00 -0.04 0.00 13 6 -0.15 0.04 -0.12 0.01 0.00 0.01 -0.05 0.00 0.08 14 6 -0.15 -0.04 -0.12 0.01 0.00 0.01 -0.05 0.00 0.08 15 6 -0.04 -0.34 0.02 0.00 0.02 0.01 0.00 0.04 0.00 16 1 0.10 0.19 0.05 -0.03 -0.01 0.02 -0.08 -0.02 0.04 17 1 0.10 -0.19 0.05 -0.03 0.01 0.02 -0.08 0.02 0.04 18 1 -0.03 0.33 -0.03 -0.04 -0.03 0.05 -0.05 -0.04 0.02 19 1 0.07 -0.04 -0.08 0.02 0.01 0.00 0.36 0.26 -0.02 20 1 0.07 0.04 -0.08 0.03 -0.01 0.00 0.36 -0.26 -0.02 21 1 -0.03 -0.33 -0.03 -0.04 0.03 0.05 -0.05 0.04 0.02 22 1 -0.13 0.12 -0.23 0.00 0.00 -0.02 -0.10 0.25 -0.35 23 1 -0.13 -0.12 -0.23 0.00 0.00 -0.02 -0.10 -0.25 -0.35 16 17 18 A A A Frequencies -- 778.1679 788.7140 824.0771 Red. masses -- 5.5395 1.1473 2.2542 Frc consts -- 1.9764 0.4205 0.9020 IR Inten -- 1.1542 50.1457 16.0485 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.17 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 2 1 0.00 0.05 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 3 1 0.00 0.17 0.00 0.00 0.00 -0.01 0.00 -0.02 0.00 4 6 0.11 0.25 0.17 0.02 -0.02 -0.03 0.08 0.07 0.04 5 1 0.16 0.26 0.13 0.11 0.01 -0.10 -0.26 -0.10 0.36 6 6 -0.11 0.25 -0.17 0.02 0.02 -0.03 -0.08 0.07 -0.04 7 1 -0.16 0.26 -0.13 0.11 -0.01 -0.10 0.26 -0.10 -0.36 8 8 0.16 -0.14 0.09 0.01 -0.01 0.01 0.01 -0.03 0.01 9 8 -0.16 -0.14 -0.09 0.00 0.01 0.01 -0.01 -0.03 -0.01 10 6 0.00 -0.04 -0.06 0.06 -0.01 -0.01 0.02 0.06 0.12 11 6 0.00 -0.04 0.06 0.06 0.01 -0.01 -0.02 0.06 -0.12 12 6 -0.04 0.07 0.02 -0.02 -0.02 0.01 0.03 -0.11 -0.03 13 6 -0.05 -0.03 0.00 0.00 0.01 -0.02 0.09 0.04 0.01 14 6 0.05 -0.03 0.00 0.00 -0.01 -0.02 -0.09 0.04 -0.01 15 6 0.04 0.07 -0.02 -0.02 0.02 0.01 -0.03 -0.11 0.03 16 1 -0.10 -0.04 0.01 -0.40 0.06 0.20 0.19 0.02 0.03 17 1 0.10 -0.04 -0.01 -0.40 -0.06 0.20 -0.19 0.02 -0.03 18 1 0.28 0.13 -0.24 -0.40 -0.09 0.25 -0.21 -0.16 0.19 19 1 0.05 -0.04 0.00 -0.11 -0.07 0.01 -0.10 0.05 0.00 20 1 -0.05 -0.04 0.00 -0.11 0.07 0.01 0.11 0.05 0.00 21 1 -0.27 0.13 0.23 -0.40 0.09 0.25 0.22 -0.16 -0.19 22 1 0.09 -0.03 0.11 0.01 -0.08 0.10 -0.15 0.05 -0.22 23 1 -0.09 -0.03 -0.11 0.01 0.08 0.10 0.15 0.05 0.22 19 20 21 A A A Frequencies -- 860.8047 862.1650 931.7799 Red. masses -- 1.3641 1.1638 1.6621 Frc consts -- 0.5955 0.5097 0.8502 IR Inten -- 18.4361 14.0407 1.7923 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.02 0.00 2 1 0.00 -0.04 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 3 1 0.00 -0.06 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 4 6 0.06 -0.01 -0.02 0.00 0.03 0.02 -0.01 -0.02 0.01 5 1 -0.43 -0.27 0.46 -0.32 -0.14 0.32 -0.04 -0.01 0.01 6 6 -0.06 -0.01 0.03 0.01 -0.02 0.01 0.01 -0.02 -0.01 7 1 0.36 -0.24 -0.39 -0.39 0.18 0.39 0.04 -0.01 -0.02 8 8 -0.03 0.01 -0.02 -0.01 0.00 0.00 -0.01 0.00 -0.01 9 8 0.03 0.01 0.02 -0.01 0.00 0.00 0.01 0.00 0.01 10 6 0.00 -0.04 -0.04 0.05 0.01 -0.03 0.11 0.04 0.03 11 6 0.01 -0.04 0.04 0.04 -0.01 -0.04 -0.11 0.04 -0.03 12 6 0.01 0.08 -0.01 0.03 0.02 -0.02 -0.01 -0.08 0.01 13 6 -0.02 -0.02 -0.01 -0.02 0.01 0.02 0.02 0.03 0.06 14 6 0.02 -0.02 0.02 -0.02 -0.01 0.01 -0.02 0.03 -0.06 15 6 -0.01 0.07 0.00 0.03 -0.03 -0.02 0.01 -0.08 -0.01 16 1 -0.05 -0.05 0.00 -0.35 0.06 0.15 -0.26 0.07 0.21 17 1 -0.02 -0.06 0.03 -0.35 -0.05 0.15 0.26 0.07 -0.21 18 1 0.19 0.11 -0.15 0.08 0.03 -0.09 0.49 0.03 -0.27 19 1 -0.01 -0.01 -0.02 0.08 0.12 -0.03 0.16 0.07 0.05 20 1 0.02 -0.03 0.01 0.08 -0.11 -0.03 -0.16 0.07 -0.05 21 1 -0.17 0.10 0.13 0.11 -0.05 -0.12 -0.48 0.03 0.26 22 1 0.01 -0.04 0.02 0.01 0.14 -0.08 0.04 0.06 0.08 23 1 -0.01 -0.07 -0.04 0.01 -0.13 -0.08 -0.04 0.06 -0.08 22 23 24 A A A Frequencies -- 945.5576 958.4802 970.0125 Red. masses -- 1.4368 1.4857 2.0521 Frc consts -- 0.7569 0.8041 1.1376 IR Inten -- 0.0785 0.0000 56.4878 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.01 0.00 0.02 0.00 0.00 0.22 0.00 2 1 0.01 0.00 0.01 0.00 0.01 0.00 0.00 -0.04 0.00 3 1 0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.63 0.00 4 6 -0.01 0.01 0.02 -0.01 -0.01 0.00 -0.04 0.01 -0.02 5 1 0.12 0.17 -0.20 -0.02 0.01 -0.01 -0.39 0.30 -0.14 6 6 -0.01 -0.01 0.02 0.01 -0.01 0.00 0.04 0.00 0.02 7 1 0.12 -0.17 -0.20 0.02 0.01 0.01 0.39 0.30 0.14 8 8 -0.01 0.01 -0.01 0.00 -0.01 0.00 -0.01 -0.12 0.00 9 8 -0.01 -0.01 -0.01 0.00 -0.01 0.00 0.01 -0.12 0.00 10 6 0.06 0.01 0.01 -0.10 0.02 0.06 0.00 0.00 -0.01 11 6 0.07 -0.01 0.01 0.10 0.02 -0.06 0.00 0.00 0.01 12 6 -0.03 -0.05 0.05 0.00 -0.04 0.01 0.00 0.00 0.00 13 6 -0.04 -0.06 -0.05 -0.05 0.01 0.05 0.00 0.00 -0.01 14 6 -0.04 0.06 -0.05 0.05 0.01 -0.05 0.00 0.00 0.01 15 6 -0.03 0.06 0.05 0.00 -0.04 -0.01 0.00 0.00 0.00 16 1 -0.24 0.01 0.18 0.50 -0.01 -0.25 -0.01 0.00 0.00 17 1 -0.24 -0.01 0.18 -0.50 -0.01 0.25 0.01 0.00 0.00 18 1 0.46 0.05 -0.22 0.22 0.02 -0.16 -0.03 -0.01 0.03 19 1 -0.05 -0.16 0.00 0.18 0.05 0.03 -0.04 0.01 -0.02 20 1 -0.05 0.16 0.00 -0.18 0.05 -0.03 0.04 0.01 0.02 21 1 0.46 -0.05 -0.22 -0.22 0.02 0.16 0.03 -0.01 -0.03 22 1 -0.08 -0.08 -0.03 0.14 0.04 0.20 -0.02 -0.01 -0.02 23 1 -0.08 0.08 -0.03 -0.14 0.04 -0.20 0.02 -0.01 0.02 25 26 27 A A A Frequencies -- 992.3985 997.4108 1006.3349 Red. masses -- 1.4932 2.3952 1.6743 Frc consts -- 0.8665 1.4039 0.9990 IR Inten -- 0.7629 4.0094 0.6895 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.00 0.14 0.05 0.00 -0.01 0.00 0.01 0.00 2 1 0.63 0.00 0.19 -0.12 0.00 -0.03 0.00 -0.05 0.00 3 1 -0.31 0.00 -0.64 0.08 0.00 0.14 0.00 0.04 0.00 4 6 0.02 0.00 0.01 -0.01 0.02 0.04 0.02 0.01 0.00 5 1 -0.02 0.07 -0.04 0.08 0.20 -0.18 -0.01 -0.01 0.03 6 6 0.02 0.00 0.01 -0.01 -0.02 0.04 -0.02 0.01 0.00 7 1 -0.02 -0.07 -0.04 0.08 -0.20 -0.18 0.01 -0.01 -0.03 8 8 0.02 0.00 -0.05 -0.03 0.02 -0.01 -0.01 -0.01 0.00 9 8 0.02 0.00 -0.05 -0.03 -0.02 -0.01 0.01 -0.01 0.00 10 6 0.00 0.00 0.00 0.01 0.02 -0.04 0.05 -0.01 0.03 11 6 0.00 0.00 0.00 0.01 -0.02 -0.04 -0.05 -0.02 -0.03 12 6 -0.01 0.01 0.00 -0.10 0.07 -0.02 0.03 0.06 -0.05 13 6 0.01 0.02 0.01 0.11 0.15 0.08 -0.01 -0.01 0.14 14 6 0.01 -0.02 0.01 0.11 -0.15 0.08 0.01 -0.01 -0.14 15 6 -0.01 -0.01 0.00 -0.10 -0.07 -0.02 -0.03 0.06 0.05 16 1 -0.02 0.01 -0.01 -0.17 0.13 -0.03 -0.02 -0.18 0.17 17 1 -0.02 -0.01 -0.01 -0.17 -0.13 -0.03 0.01 -0.18 -0.17 18 1 -0.01 0.01 -0.05 -0.03 0.13 -0.44 -0.33 -0.02 0.12 19 1 0.01 0.02 0.01 0.07 0.12 0.06 0.42 -0.12 0.16 20 1 0.01 -0.02 0.01 0.08 -0.12 0.06 -0.42 -0.12 -0.16 21 1 -0.01 -0.01 -0.05 -0.03 -0.13 -0.44 0.33 -0.02 -0.13 22 1 0.01 -0.02 0.01 0.04 -0.22 0.06 0.08 -0.12 0.20 23 1 0.01 0.02 0.01 0.04 0.22 0.06 -0.08 -0.12 -0.20 28 29 30 A A A Frequencies -- 1036.7796 1043.7067 1049.4084 Red. masses -- 1.1221 1.7904 2.1144 Frc consts -- 0.7107 1.1491 1.3719 IR Inten -- 4.8419 35.4822 12.8434 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 0.18 0.00 0.14 0.00 -0.05 0.00 2 1 0.00 0.77 0.00 0.13 0.00 0.11 0.00 -0.10 0.00 3 1 0.00 -0.56 0.00 0.15 0.00 0.15 0.00 0.14 0.00 4 6 -0.02 0.00 -0.03 0.00 0.03 -0.01 0.00 0.02 -0.04 5 1 -0.17 0.09 -0.04 -0.40 0.42 -0.21 -0.11 -0.04 0.08 6 6 0.02 0.00 0.03 0.00 -0.03 -0.01 0.00 0.02 0.04 7 1 0.17 0.09 0.04 -0.41 -0.42 -0.22 0.11 -0.04 -0.08 8 8 0.04 -0.02 -0.01 -0.05 -0.05 -0.03 0.02 0.01 0.03 9 8 -0.04 -0.02 0.01 -0.05 0.05 -0.03 -0.02 0.01 -0.03 10 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.03 0.01 -0.06 11 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.03 0.01 0.06 12 6 0.01 0.00 0.00 0.03 0.00 0.00 0.13 -0.08 -0.03 13 6 -0.01 0.00 0.00 -0.01 -0.01 -0.01 -0.13 0.01 -0.01 14 6 0.01 0.00 0.00 -0.01 0.01 -0.01 0.13 0.01 0.01 15 6 -0.01 0.00 0.00 0.03 0.00 0.00 -0.13 -0.08 0.03 16 1 -0.01 0.00 0.00 0.04 -0.02 -0.01 -0.19 0.29 -0.13 17 1 0.01 0.00 0.00 0.04 0.02 -0.01 0.19 0.29 0.13 18 1 -0.03 -0.01 0.03 -0.09 -0.03 0.11 -0.14 -0.12 0.19 19 1 0.01 0.01 0.00 -0.02 0.04 -0.03 -0.01 0.27 -0.10 20 1 -0.01 0.01 0.00 -0.02 -0.04 -0.03 0.01 0.27 0.10 21 1 0.03 -0.01 -0.03 -0.09 0.03 0.11 0.14 -0.12 -0.19 22 1 0.01 0.00 0.02 0.04 0.11 0.01 0.22 0.11 0.25 23 1 -0.01 0.00 -0.02 0.04 -0.11 0.01 -0.22 0.11 -0.25 31 32 33 A A A Frequencies -- 1064.7050 1091.6348 1111.7102 Red. masses -- 3.9902 2.7108 1.7738 Frc consts -- 2.6651 1.9033 1.2916 IR Inten -- 0.2482 21.4317 15.6212 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.21 0.00 -0.10 0.00 -0.10 0.02 0.00 0.02 2 1 0.00 0.03 0.00 -0.22 0.00 -0.10 0.07 0.00 0.03 3 1 0.00 -0.56 0.00 -0.09 0.00 -0.10 0.02 0.00 0.03 4 6 0.18 -0.02 0.18 0.13 0.03 0.11 -0.06 -0.01 -0.04 5 1 0.38 0.09 -0.09 -0.04 0.34 -0.11 0.09 -0.13 0.01 6 6 -0.18 -0.02 -0.18 0.13 -0.03 0.11 -0.06 0.01 -0.04 7 1 -0.38 0.09 0.09 -0.05 -0.33 -0.11 0.09 0.13 0.01 8 8 -0.13 -0.05 -0.11 -0.06 0.14 -0.02 0.03 -0.05 0.01 9 8 0.13 -0.05 0.11 -0.06 -0.14 -0.02 0.03 0.05 0.01 10 6 0.01 0.00 -0.03 0.00 0.03 0.02 0.02 0.07 0.08 11 6 -0.01 0.00 0.03 0.00 -0.03 0.02 0.02 -0.07 0.08 12 6 0.04 -0.02 -0.01 0.03 -0.01 0.01 0.01 -0.08 0.01 13 6 -0.05 0.00 -0.02 -0.02 0.00 -0.04 -0.02 0.06 -0.06 14 6 0.05 0.00 0.02 -0.02 0.00 -0.04 -0.02 -0.06 -0.06 15 6 -0.04 -0.02 0.01 0.03 0.01 0.01 0.01 0.08 0.01 16 1 -0.08 0.14 -0.08 0.04 -0.01 0.03 0.07 0.02 0.08 17 1 0.08 0.14 0.08 0.04 0.01 0.03 0.07 -0.02 0.08 18 1 -0.06 -0.03 0.02 -0.13 -0.03 -0.02 -0.15 -0.06 -0.37 19 1 -0.03 0.08 -0.04 -0.15 0.21 -0.12 -0.26 0.34 -0.17 20 1 0.03 0.08 0.04 -0.15 -0.21 -0.12 -0.26 -0.33 -0.17 21 1 0.06 -0.03 -0.02 -0.13 0.03 -0.02 -0.14 0.06 -0.37 22 1 0.08 0.07 0.07 0.18 0.34 0.13 0.12 0.20 0.07 23 1 -0.08 0.07 -0.07 0.18 -0.34 0.13 0.12 -0.20 0.07 34 35 36 A A A Frequencies -- 1140.7021 1141.6744 1167.4100 Red. masses -- 1.3701 1.1135 2.5704 Frc consts -- 1.0504 0.8551 2.0640 IR Inten -- 4.6105 1.6786 184.5389 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 0.00 0.00 0.00 0.13 0.00 0.10 2 1 0.03 0.00 0.01 0.00 -0.01 0.00 -0.07 0.00 0.04 3 1 0.01 0.00 0.01 0.00 -0.01 0.00 0.03 0.00 -0.07 4 6 -0.03 0.00 0.00 0.00 0.00 0.00 0.08 -0.01 0.07 5 1 0.15 -0.06 -0.03 0.01 0.01 -0.02 0.47 -0.38 0.22 6 6 -0.03 0.00 0.00 0.00 0.00 0.00 0.08 0.01 0.07 7 1 0.15 0.06 -0.03 -0.01 0.01 0.02 0.47 0.38 0.22 8 8 0.01 -0.02 0.00 0.00 0.00 0.00 -0.14 -0.04 -0.11 9 8 0.01 0.02 0.00 0.00 0.00 0.00 -0.14 0.04 -0.11 10 6 0.00 -0.04 -0.04 0.00 0.00 0.00 0.00 0.02 0.01 11 6 0.00 0.04 -0.04 0.00 0.00 0.00 0.00 -0.02 0.01 12 6 -0.07 0.05 0.02 -0.02 0.00 0.01 0.01 -0.01 -0.01 13 6 0.05 -0.04 0.00 -0.03 0.00 0.06 -0.01 -0.02 0.00 14 6 0.05 0.04 0.00 0.03 0.00 -0.06 -0.01 0.02 0.00 15 6 -0.07 -0.05 0.02 0.02 0.00 -0.01 0.01 0.01 -0.01 16 1 -0.08 0.11 -0.09 0.00 0.01 -0.01 0.01 0.06 -0.03 17 1 -0.08 -0.11 -0.09 0.00 0.01 0.01 0.01 -0.06 -0.03 18 1 0.25 0.06 0.26 -0.05 0.01 -0.08 -0.06 -0.01 -0.07 19 1 -0.13 0.26 -0.11 -0.09 0.42 -0.11 0.05 -0.06 0.02 20 1 -0.13 -0.26 -0.11 0.09 0.41 0.11 0.05 0.06 0.02 21 1 0.25 -0.06 0.26 0.05 0.01 0.08 -0.06 0.01 -0.07 22 1 0.23 0.33 0.21 -0.18 -0.50 -0.11 0.00 0.00 0.03 23 1 0.23 -0.33 0.21 0.18 -0.50 0.11 0.00 0.00 0.03 37 38 39 A A A Frequencies -- 1173.5284 1190.3266 1192.2725 Red. masses -- 1.2154 1.0330 1.3285 Frc consts -- 0.9862 0.8624 1.1127 IR Inten -- 4.0174 0.0071 3.4733 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 0.04 0.00 2 1 -0.01 0.00 0.00 0.00 -0.03 0.00 0.00 0.42 0.00 3 1 -0.01 0.00 -0.01 0.00 -0.02 0.00 0.00 0.35 0.00 4 6 0.01 0.00 0.00 0.00 -0.01 0.00 -0.05 0.06 -0.04 5 1 -0.07 0.03 0.00 -0.06 0.03 -0.01 0.37 -0.39 0.20 6 6 0.01 0.00 0.00 0.00 -0.01 0.00 0.05 0.06 0.04 7 1 -0.07 -0.03 0.00 0.06 0.03 0.01 -0.37 -0.39 -0.20 8 8 0.01 0.01 0.01 0.00 0.01 0.00 -0.03 -0.05 -0.03 9 8 0.01 -0.01 0.01 0.00 0.01 0.00 0.03 -0.05 0.03 10 6 0.00 0.04 0.05 0.01 0.01 0.00 0.00 0.00 0.00 11 6 0.00 -0.04 0.05 -0.01 0.01 0.00 0.00 0.00 0.00 12 6 0.00 -0.03 -0.03 -0.01 -0.01 -0.02 0.00 -0.01 0.00 13 6 0.01 -0.06 0.02 0.02 -0.01 0.00 0.00 0.00 0.00 14 6 0.01 0.06 0.02 -0.02 -0.01 0.00 0.00 0.00 0.00 15 6 0.00 0.03 -0.03 0.01 -0.01 0.02 0.00 -0.01 0.00 16 1 -0.07 0.61 -0.30 -0.05 0.31 -0.16 -0.01 0.06 -0.03 17 1 -0.07 -0.61 -0.30 0.05 0.31 0.16 0.01 0.06 0.03 18 1 -0.04 -0.04 -0.02 -0.30 0.00 -0.49 -0.03 -0.01 -0.05 19 1 0.00 -0.01 0.00 0.03 -0.18 0.06 0.01 0.00 0.00 20 1 0.00 0.01 0.00 -0.03 -0.18 -0.06 -0.01 0.00 0.00 21 1 -0.04 0.04 -0.02 0.30 0.00 0.49 0.03 -0.01 0.05 22 1 -0.05 -0.05 -0.05 -0.03 -0.06 0.01 -0.01 -0.01 -0.01 23 1 -0.05 0.05 -0.05 0.03 -0.06 -0.01 0.01 -0.01 0.01 40 41 42 A A A Frequencies -- 1201.4152 1269.9940 1276.9324 Red. masses -- 1.1078 1.1119 1.5428 Frc consts -- 0.9421 1.0567 1.4821 IR Inten -- 1.8943 15.8612 4.4011 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 2 1 0.03 0.00 0.00 0.00 0.00 0.00 -0.09 0.00 -0.01 3 1 0.00 0.00 0.02 0.00 0.00 0.00 -0.02 0.00 -0.09 4 6 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.04 0.00 -0.03 0.02 -0.01 0.00 0.04 -0.01 0.00 6 6 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.04 0.00 -0.03 -0.02 -0.01 0.00 0.04 0.01 0.00 8 8 0.02 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.02 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.01 0.02 -0.02 0.00 0.00 0.00 -0.01 0.00 -0.01 11 6 -0.01 -0.02 -0.02 0.00 0.00 0.00 -0.01 0.00 -0.01 12 6 0.00 0.02 0.01 0.00 -0.01 0.00 0.02 -0.03 0.02 13 6 0.00 -0.04 0.00 0.04 0.04 0.04 -0.01 0.15 0.00 14 6 0.00 0.04 0.00 -0.04 0.04 -0.04 -0.01 -0.15 0.00 15 6 0.00 -0.02 0.01 0.00 -0.01 0.00 0.02 0.03 0.02 16 1 -0.02 0.01 -0.01 0.00 0.00 0.00 -0.02 0.15 -0.10 17 1 -0.02 -0.01 -0.01 0.00 0.00 0.00 -0.02 -0.15 -0.10 18 1 -0.19 0.01 -0.24 0.04 -0.01 0.06 0.18 -0.02 0.20 19 1 0.23 -0.37 0.14 -0.46 -0.18 0.07 -0.24 -0.34 0.14 20 1 0.23 0.37 0.14 0.46 -0.18 -0.07 -0.24 0.34 0.14 21 1 -0.19 -0.01 -0.24 -0.04 -0.01 -0.06 0.18 0.02 0.20 22 1 0.19 0.34 0.17 0.07 -0.21 0.44 0.02 0.30 -0.27 23 1 0.19 -0.34 0.17 -0.07 -0.21 -0.44 0.02 -0.30 -0.27 43 44 45 A A A Frequencies -- 1285.3348 1287.3882 1301.8246 Red. masses -- 1.4474 1.1222 1.5248 Frc consts -- 1.4089 1.0958 1.5226 IR Inten -- 39.2534 2.5176 9.8424 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.07 0.00 -0.05 0.00 -0.13 0.00 2 1 0.01 0.00 0.00 0.71 0.00 0.07 0.00 0.58 0.00 3 1 0.00 0.00 0.01 0.17 0.00 0.67 0.00 0.60 0.00 4 6 0.00 0.00 0.00 0.02 0.00 0.01 0.06 -0.05 0.04 5 1 -0.01 0.00 0.01 0.04 -0.02 0.02 -0.10 0.13 -0.08 6 6 0.00 0.00 0.00 0.02 0.00 0.01 -0.06 -0.05 -0.04 7 1 -0.01 0.00 0.01 0.04 0.02 0.02 0.11 0.13 0.08 8 8 0.00 0.00 0.00 -0.02 -0.01 -0.02 -0.05 0.03 -0.03 9 8 0.00 0.00 0.00 -0.02 0.01 -0.02 0.05 0.03 0.03 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.01 12 6 -0.03 0.03 -0.02 0.00 0.00 0.00 0.03 -0.01 0.03 13 6 0.08 -0.09 0.05 0.00 0.01 0.00 0.00 -0.01 0.00 14 6 0.08 0.09 0.05 0.00 -0.01 0.00 0.00 -0.01 0.00 15 6 -0.03 -0.03 -0.02 0.00 0.00 0.00 -0.03 -0.01 -0.03 16 1 0.02 -0.13 0.08 -0.01 0.02 -0.01 0.03 -0.19 0.11 17 1 0.02 0.13 0.08 -0.01 -0.02 -0.01 -0.03 -0.19 -0.11 18 1 -0.15 0.02 -0.17 0.02 0.00 0.03 -0.08 0.00 -0.14 19 1 -0.45 -0.09 0.01 -0.02 -0.02 0.01 -0.06 0.06 -0.03 20 1 -0.45 0.09 0.02 -0.02 0.02 0.01 0.06 0.06 0.03 21 1 -0.15 -0.02 -0.17 0.02 0.00 0.03 0.08 0.00 0.14 22 1 -0.09 0.15 -0.40 0.00 0.02 -0.03 0.04 0.06 0.04 23 1 -0.09 -0.15 -0.40 0.00 -0.02 -0.03 -0.04 0.06 -0.04 46 47 48 A A A Frequencies -- 1305.4132 1345.4635 1394.4952 Red. masses -- 1.3635 1.8489 4.6165 Frc consts -- 1.3690 1.9720 5.2893 IR Inten -- 2.3088 17.2325 35.6988 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.05 0.00 0.00 0.00 0.00 -0.03 0.00 -0.01 2 1 0.00 -0.23 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 3 1 0.00 -0.24 0.00 0.00 -0.01 0.00 -0.03 0.00 -0.03 4 6 -0.03 0.02 -0.02 0.00 0.00 0.00 -0.09 0.30 0.03 5 1 0.06 -0.07 0.04 0.01 -0.01 0.01 0.42 0.10 -0.01 6 6 0.03 0.02 0.02 0.00 0.00 0.00 -0.09 -0.30 0.03 7 1 -0.06 -0.07 -0.04 -0.01 -0.01 -0.01 0.42 -0.10 -0.01 8 8 0.02 -0.02 0.01 0.00 0.00 0.00 0.02 -0.03 0.00 9 8 -0.02 -0.02 -0.01 0.00 0.00 0.00 0.02 0.03 0.00 10 6 -0.01 0.06 -0.03 0.00 0.03 -0.01 -0.03 0.18 -0.07 11 6 0.01 0.06 0.03 0.00 0.03 0.01 -0.03 -0.18 -0.07 12 6 0.05 -0.02 0.06 0.05 -0.05 0.05 0.12 0.08 0.04 13 6 0.00 -0.03 -0.01 -0.11 0.11 -0.09 -0.02 -0.02 0.00 14 6 0.00 -0.03 0.01 0.11 0.11 0.09 -0.02 0.02 0.00 15 6 -0.05 -0.02 -0.06 -0.05 -0.05 -0.05 0.12 -0.08 0.04 16 1 0.06 -0.40 0.23 0.02 -0.19 0.11 -0.06 0.03 0.03 17 1 -0.06 -0.40 -0.23 -0.02 -0.19 -0.11 -0.06 -0.03 0.03 18 1 -0.20 -0.01 -0.31 0.03 -0.03 0.00 -0.09 0.01 0.22 19 1 -0.12 0.14 -0.07 0.15 -0.42 0.15 -0.09 0.10 -0.04 20 1 0.12 0.14 0.07 -0.15 -0.42 -0.15 -0.09 -0.10 -0.04 21 1 0.20 -0.01 0.31 -0.03 -0.03 0.00 -0.09 -0.01 0.22 22 1 0.08 0.14 0.08 -0.17 -0.38 -0.10 -0.13 -0.18 -0.13 23 1 -0.08 0.14 -0.08 0.17 -0.38 0.10 -0.13 0.18 -0.13 49 50 51 A A A Frequencies -- 1441.5795 1557.3707 1607.2760 Red. masses -- 3.4396 8.7812 7.9800 Frc consts -- 4.2115 12.5485 12.1460 IR Inten -- 1.2784 17.1327 5.9537 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 0.00 0.02 0.00 0.00 0.00 2 1 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 3 1 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 4 6 0.01 -0.01 0.00 -0.01 -0.36 0.02 -0.02 -0.01 0.00 5 1 -0.04 0.00 0.01 -0.11 -0.09 -0.22 0.05 0.01 -0.04 6 6 0.01 0.01 0.00 -0.01 0.36 0.02 0.02 -0.01 0.00 7 1 -0.04 0.00 0.01 -0.11 0.09 -0.22 -0.05 0.01 0.03 8 8 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 10 6 0.04 0.21 0.09 -0.06 0.34 -0.18 0.12 -0.19 0.33 11 6 0.04 -0.21 0.09 -0.06 -0.34 -0.18 -0.12 -0.19 -0.33 12 6 -0.12 -0.02 -0.20 0.11 0.13 0.19 0.16 0.15 0.33 13 6 0.03 0.01 0.03 -0.02 -0.02 -0.01 -0.04 -0.01 -0.04 14 6 0.03 -0.01 0.03 -0.02 0.02 -0.01 0.04 -0.01 0.04 15 6 -0.12 0.02 -0.20 0.11 -0.13 0.19 -0.16 0.15 -0.33 16 1 0.11 -0.20 0.29 -0.07 0.05 -0.02 0.03 0.32 -0.05 17 1 0.11 0.20 0.29 -0.07 -0.05 -0.02 -0.03 0.32 0.05 18 1 0.23 -0.06 0.38 0.05 0.09 0.09 -0.09 0.14 -0.06 19 1 0.14 -0.13 0.07 -0.12 0.11 -0.04 -0.16 0.10 -0.04 20 1 0.14 0.13 0.07 -0.12 -0.11 -0.04 0.16 0.10 0.04 21 1 0.23 0.05 0.38 0.05 -0.09 0.09 0.09 0.14 0.06 22 1 0.06 0.09 0.06 -0.07 -0.10 -0.08 0.03 0.05 0.06 23 1 0.06 -0.09 0.06 -0.07 0.10 -0.08 -0.03 0.06 -0.06 52 53 54 A A A Frequencies -- 2653.2071 2661.2398 2675.5224 Red. masses -- 1.0785 1.0951 1.0894 Frc consts -- 4.4730 4.5697 4.5945 IR Inten -- 1.5041 25.0318 69.6898 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.05 0.00 -0.07 0.00 0.00 0.00 2 1 0.00 0.00 0.00 -0.08 0.00 0.77 0.00 0.00 0.00 3 1 0.00 0.00 0.00 -0.61 0.00 0.15 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 8 8 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 6 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.03 0.00 -0.04 0.00 0.00 0.00 -0.04 0.00 0.05 14 6 -0.03 0.00 0.04 0.00 0.00 0.00 -0.04 0.00 0.05 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 19 1 0.00 0.17 0.43 0.00 0.00 0.00 0.00 -0.17 -0.42 20 1 0.00 0.17 -0.43 0.00 0.00 0.00 0.00 0.17 -0.42 21 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 22 1 0.48 -0.18 -0.16 0.00 0.00 0.00 0.48 -0.19 -0.17 23 1 -0.48 -0.18 0.16 0.00 0.00 0.00 0.48 0.19 -0.16 55 56 57 A A A Frequencies -- 2699.4892 2737.0323 2738.5943 Red. masses -- 1.0403 1.0584 1.0650 Frc consts -- 4.4667 4.6714 4.7060 IR Inten -- 28.9537 1.0273 25.7900 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 2 1 -0.10 0.00 0.63 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.73 0.00 -0.23 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 -0.02 -0.01 5 1 0.01 0.01 0.02 -0.04 -0.08 -0.08 0.09 0.18 0.18 6 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 -0.02 0.01 7 1 0.01 -0.01 0.02 0.04 -0.08 0.08 -0.09 0.18 -0.18 8 8 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 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 11 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 12 6 0.00 0.00 0.00 0.01 -0.03 0.00 0.00 0.04 0.01 13 6 0.00 0.00 0.00 0.02 0.02 0.02 0.01 0.02 0.01 14 6 0.00 0.00 0.00 -0.02 0.02 -0.02 -0.01 0.02 -0.01 15 6 0.00 0.00 0.00 -0.01 -0.03 0.00 0.00 0.04 -0.01 16 1 0.00 0.00 -0.01 -0.04 -0.04 -0.06 0.06 0.07 0.11 17 1 0.00 0.00 -0.01 0.03 -0.04 0.06 -0.06 0.07 -0.11 18 1 0.00 0.00 0.00 -0.05 0.32 0.03 0.07 -0.50 -0.05 19 1 0.00 0.00 0.01 0.03 -0.16 -0.43 0.02 -0.11 -0.29 20 1 0.00 0.00 0.01 -0.03 -0.16 0.43 -0.02 -0.08 0.23 21 1 0.00 0.00 0.00 0.05 0.32 -0.04 -0.08 -0.53 0.06 22 1 0.00 0.00 0.00 0.35 -0.13 -0.15 0.17 -0.06 -0.07 23 1 0.00 0.00 0.00 -0.35 -0.13 0.15 -0.23 -0.08 0.10 58 59 60 A A A Frequencies -- 2738.7420 2742.8081 2748.2423 Red. masses -- 1.0473 1.0707 1.0742 Frc consts -- 4.6281 4.7458 4.7803 IR Inten -- 39.2266 9.7008 204.8555 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 3 1 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 0.01 0.01 0.02 0.04 0.03 5 1 0.00 0.01 0.01 -0.07 -0.13 -0.14 -0.20 -0.42 -0.43 6 6 0.00 0.00 0.00 0.00 -0.01 0.01 -0.02 0.04 -0.03 7 1 -0.01 0.02 -0.02 -0.06 0.13 -0.13 0.21 -0.43 0.44 8 8 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 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 12 6 -0.01 0.02 0.00 0.00 -0.05 -0.01 0.00 0.02 0.00 13 6 -0.03 -0.02 -0.02 0.00 -0.01 -0.01 0.00 0.00 0.00 14 6 -0.03 0.02 -0.03 0.00 0.01 -0.01 0.00 0.00 0.00 15 6 -0.01 -0.01 0.00 0.00 0.05 -0.01 0.00 0.02 0.00 16 1 0.00 0.00 0.01 0.06 0.07 0.11 0.02 0.02 0.03 17 1 -0.01 0.01 -0.01 0.06 -0.08 0.11 -0.02 0.02 -0.03 18 1 0.03 -0.20 -0.02 -0.09 0.63 0.07 0.04 -0.28 -0.03 19 1 -0.03 0.17 0.47 -0.01 0.04 0.12 0.00 -0.01 -0.03 20 1 -0.04 -0.18 0.51 -0.01 -0.04 0.12 0.00 -0.01 0.04 21 1 0.02 0.13 -0.01 -0.09 -0.62 0.07 -0.04 -0.29 0.03 22 1 0.40 -0.14 -0.17 0.08 -0.03 -0.04 0.02 -0.01 -0.01 23 1 0.37 0.13 -0.16 0.08 0.03 -0.04 -0.02 -0.01 0.01 61 62 63 A A A Frequencies -- 2754.8575 2758.5156 2769.1135 Red. masses -- 1.0811 1.0701 1.0780 Frc consts -- 4.8341 4.7975 4.8702 IR Inten -- 198.1649 65.8382 57.0816 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 3 1 -0.03 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 4 6 -0.02 -0.04 -0.04 0.00 0.00 0.00 0.00 0.01 0.01 5 1 0.21 0.44 0.45 -0.01 -0.02 -0.02 -0.04 -0.09 -0.09 6 6 -0.02 0.04 -0.04 0.00 0.00 0.00 0.00 -0.01 0.01 7 1 0.21 -0.43 0.45 0.01 -0.02 0.02 -0.04 0.09 -0.09 8 8 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 6 -0.01 0.00 -0.01 -0.02 -0.03 -0.04 -0.02 -0.02 -0.04 11 6 -0.01 0.00 -0.01 0.02 -0.03 0.04 -0.02 0.02 -0.04 12 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 16 1 0.08 0.09 0.14 0.28 0.34 0.52 0.28 0.33 0.51 17 1 0.08 -0.09 0.14 -0.28 0.34 -0.52 0.28 -0.33 0.50 18 1 -0.02 0.15 0.02 -0.02 0.17 0.02 0.03 -0.18 -0.02 19 1 0.00 0.02 0.04 0.00 0.00 0.00 0.00 -0.01 -0.04 20 1 0.00 -0.02 0.04 0.00 0.00 0.00 0.00 0.01 -0.04 21 1 -0.02 -0.15 0.02 0.02 0.17 -0.02 0.03 0.18 -0.02 22 1 0.02 -0.01 -0.01 0.00 0.00 0.00 -0.02 0.01 0.01 23 1 0.02 0.01 -0.01 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 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 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 -- 923.911221668.884331815.14727 X 0.99938 -0.00002 0.03514 Y 0.00002 1.00000 -0.00007 Z -0.03514 0.00007 0.99938 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09375 0.05190 0.04772 Rotational constants (GHZ): 1.95337 1.08141 0.99427 1 imaginary frequencies ignored. Zero-point vibrational energy 469022.6 (Joules/Mol) 112.09910 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 110.88 183.00 228.18 262.49 293.45 (Kelvin) 323.35 368.87 517.03 656.44 758.52 769.75 819.97 1000.92 1106.55 1119.61 1134.78 1185.66 1238.50 1240.46 1340.62 1360.44 1379.04 1395.63 1427.84 1435.05 1447.89 1491.69 1501.66 1509.86 1531.87 1570.62 1599.50 1641.21 1642.61 1679.64 1688.44 1712.61 1715.41 1728.57 1827.24 1837.22 1849.31 1852.26 1873.03 1878.20 1935.82 2006.37 2074.11 2240.71 2312.51 3817.37 3828.93 3849.48 3883.96 3937.97 3940.22 3940.43 3946.28 3954.10 3963.62 3968.88 3984.13 Zero-point correction= 0.178641 (Hartree/Particle) Thermal correction to Energy= 0.188159 Thermal correction to Enthalpy= 0.189104 Thermal correction to Gibbs Free Energy= 0.144095 Sum of electronic and zero-point Energies= 0.172488 Sum of electronic and thermal Energies= 0.182006 Sum of electronic and thermal Enthalpies= 0.182950 Sum of electronic and thermal Free Energies= 0.137941 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 118.072 37.657 94.729 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.416 Vibrational 116.294 31.695 24.345 Vibration 1 0.599 1.964 3.964 Vibration 2 0.611 1.926 2.988 Vibration 3 0.621 1.893 2.566 Vibration 4 0.630 1.864 2.303 Vibration 5 0.640 1.834 2.097 Vibration 6 0.649 1.803 1.921 Vibration 7 0.666 1.752 1.686 Vibration 8 0.734 1.556 1.125 Vibration 9 0.814 1.347 0.777 Vibration 10 0.882 1.190 0.593 Vibration 11 0.890 1.173 0.576 Vibration 12 0.926 1.096 0.504 Q Log10(Q) Ln(Q) Total Bot 0.526136D-66 -66.278902 -152.612812 Total V=0 0.776624D+16 15.890211 36.588563 Vib (Bot) 0.119176D-79 -79.923812 -184.031378 Vib (Bot) 1 0.267350D+01 0.427081 0.983390 Vib (Bot) 2 0.160395D+01 0.205190 0.472468 Vib (Bot) 3 0.127528D+01 0.105605 0.243165 Vib (Bot) 4 0.109999D+01 0.041390 0.095304 Vib (Bot) 5 0.976129D+00 -0.010493 -0.024161 Vib (Bot) 6 0.878374D+00 -0.056321 -0.129683 Vib (Bot) 7 0.758951D+00 -0.119786 -0.275818 Vib (Bot) 8 0.510277D+00 -0.292194 -0.672801 Vib (Bot) 9 0.373952D+00 -0.427184 -0.983627 Vib (Bot) 10 0.304148D+00 -0.516915 -1.190242 Vib (Bot) 11 0.297534D+00 -0.526464 -1.212227 Vib (Bot) 12 0.270076D+00 -0.568513 -1.309050 Vib (V=0) 0.175914D+03 2.245301 5.169997 Vib (V=0) 1 0.321986D+01 0.507837 1.169337 Vib (V=0) 2 0.218007D+01 0.338471 0.779359 Vib (V=0) 3 0.186979D+01 0.271794 0.625829 Vib (V=0) 4 0.170830D+01 0.232564 0.535498 Vib (V=0) 5 0.159673D+01 0.203233 0.467961 Vib (V=0) 6 0.151071D+01 0.179182 0.412582 Vib (V=0) 7 0.140885D+01 0.148865 0.342773 Vib (V=0) 8 0.121441D+01 0.084366 0.194259 Vib (V=0) 9 0.112437D+01 0.050910 0.117225 Vib (V=0) 10 0.108524D+01 0.035526 0.081801 Vib (V=0) 11 0.108183D+01 0.034159 0.078654 Vib (V=0) 12 0.106828D+01 0.028685 0.066049 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.598867D+06 5.777331 13.302795 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001910 -0.000002482 0.000003796 2 1 0.000000310 0.000000134 0.000000508 3 1 -0.000000399 -0.000000049 -0.000000427 4 6 -0.000011049 -0.000023979 0.000012643 5 1 -0.000003459 -0.000000364 -0.000007812 6 6 -0.000000948 0.000024484 -0.000000588 7 1 -0.000002631 0.000000422 -0.000000984 8 8 0.000005676 -0.000001438 0.000004427 9 8 -0.000004072 0.000000441 -0.000002223 10 6 0.000013463 -0.000030640 0.000002629 11 6 0.000018557 0.000036396 0.000015546 12 6 0.000003972 -0.000010747 -0.000023586 13 6 -0.000004132 0.000002832 -0.000000155 14 6 0.000002277 -0.000003331 0.000001982 15 6 -0.000008490 0.000009133 -0.000005045 16 1 -0.000001777 -0.000000012 0.000000840 17 1 -0.000003327 0.000000435 0.000001420 18 1 -0.000004003 -0.000003256 0.000002806 19 1 0.000001962 0.000003350 -0.000000954 20 1 0.000002512 -0.000002556 -0.000000605 21 1 -0.000001848 -0.000000155 0.000001388 22 1 -0.000000447 0.000003160 -0.000003051 23 1 -0.000000237 -0.000001777 -0.000002555 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036396 RMS 0.000009094 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000024578 RMS 0.000003827 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.09661 0.00107 0.00229 0.00400 0.00497 Eigenvalues --- 0.01068 0.01195 0.01348 0.01716 0.01949 Eigenvalues --- 0.02242 0.02360 0.02470 0.02950 0.02993 Eigenvalues --- 0.03078 0.03240 0.03297 0.03745 0.04072 Eigenvalues --- 0.04608 0.04632 0.05592 0.05695 0.05785 Eigenvalues --- 0.06609 0.06666 0.06881 0.07120 0.07185 Eigenvalues --- 0.07811 0.08532 0.08906 0.09336 0.10302 Eigenvalues --- 0.10382 0.10587 0.11471 0.14466 0.20080 Eigenvalues --- 0.23766 0.24411 0.24599 0.25138 0.25210 Eigenvalues --- 0.25210 0.26363 0.26374 0.26775 0.26809 Eigenvalues --- 0.26986 0.27618 0.28278 0.31242 0.32360 Eigenvalues --- 0.32603 0.34189 0.34695 0.38082 0.42072 Eigenvalues --- 0.49368 0.51819 0.57762 Eigenvectors required to have negative eigenvalues: R11 R8 R6 R12 R13 1 -0.59128 -0.59070 0.15914 -0.15656 0.14137 R15 D10 D8 D29 D16 1 0.14122 -0.13940 0.13936 0.11100 -0.11085 Angle between quadratic step and forces= 78.03 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00022427 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07465 0.00000 0.00000 0.00000 0.00000 2.07465 R2 2.07332 0.00000 0.00000 0.00000 0.00000 2.07332 R3 2.74594 0.00000 0.00000 -0.00005 -0.00005 2.74589 R4 2.74584 0.00001 0.00000 0.00006 0.00006 2.74589 R5 2.02806 0.00001 0.00000 0.00006 0.00006 2.02812 R6 2.64437 0.00002 0.00000 0.00003 0.00003 2.64440 R7 2.66715 0.00001 0.00000 0.00011 0.00011 2.66726 R8 4.04901 -0.00001 0.00000 -0.00116 -0.00116 4.04785 R9 2.02817 0.00000 0.00000 -0.00005 -0.00005 2.02812 R10 2.66739 0.00000 0.00000 -0.00013 -0.00013 2.66726 R11 4.04652 -0.00001 0.00000 0.00133 0.00133 4.04785 R12 2.66067 -0.00002 0.00000 -0.00004 -0.00004 2.66063 R13 2.62367 0.00001 0.00000 -0.00006 -0.00006 2.62360 R14 2.05225 0.00000 0.00000 0.00002 0.00002 2.05227 R15 2.62351 0.00002 0.00000 0.00009 0.00009 2.62360 R16 2.05228 0.00000 0.00000 -0.00001 -0.00001 2.05227 R17 2.85363 0.00000 0.00000 0.00005 0.00005 2.85367 R18 2.05830 0.00000 0.00000 0.00003 0.00003 2.05833 R19 2.91503 0.00000 0.00000 -0.00001 -0.00001 2.91502 R20 2.08945 0.00000 0.00000 0.00001 0.00001 2.08945 R21 2.10004 0.00000 0.00000 -0.00001 -0.00001 2.10003 R22 2.85373 0.00000 0.00000 -0.00005 -0.00005 2.85367 R23 2.08943 0.00000 0.00000 0.00002 0.00002 2.08945 R24 2.10003 0.00000 0.00000 0.00000 0.00000 2.10003 R25 2.05836 0.00000 0.00000 -0.00003 -0.00003 2.05833 A1 2.03079 0.00000 0.00000 0.00000 0.00000 2.03079 A2 1.89736 0.00000 0.00000 0.00005 0.00005 1.89741 A3 1.89745 0.00000 0.00000 -0.00004 -0.00004 1.89741 A4 1.88612 0.00000 0.00000 0.00000 0.00000 1.88611 A5 1.88613 0.00000 0.00000 -0.00002 -0.00002 1.88611 A6 1.85873 0.00000 0.00000 0.00000 0.00000 1.85873 A7 2.29977 0.00000 0.00000 -0.00024 -0.00024 2.29954 A8 1.94736 0.00000 0.00000 -0.00004 -0.00004 1.94733 A9 1.53273 0.00000 0.00000 0.00041 0.00041 1.53314 A10 1.90627 0.00000 0.00000 -0.00007 -0.00007 1.90620 A11 1.88236 0.00000 0.00000 0.00019 0.00019 1.88255 A12 1.77887 0.00000 0.00000 0.00000 0.00000 1.77887 A13 2.29935 0.00000 0.00000 0.00019 0.00019 2.29954 A14 1.90613 0.00000 0.00000 0.00007 0.00007 1.90620 A15 1.88273 0.00000 0.00000 -0.00019 -0.00019 1.88255 A16 1.94719 0.00000 0.00000 0.00013 0.00013 1.94733 A17 1.53356 0.00000 0.00000 -0.00042 -0.00042 1.53314 A18 1.77894 0.00000 0.00000 -0.00007 -0.00007 1.77887 A19 1.86978 0.00000 0.00000 -0.00001 -0.00001 1.86977 A20 1.86977 0.00000 0.00000 0.00000 0.00000 1.86977 A21 2.06018 0.00000 0.00000 0.00007 0.00007 2.06025 A22 2.09698 0.00000 0.00000 -0.00002 -0.00002 2.09696 A23 2.10993 0.00000 0.00000 -0.00002 -0.00002 2.10991 A24 2.06026 0.00000 0.00000 -0.00002 -0.00002 2.06025 A25 2.09692 0.00000 0.00000 0.00004 0.00004 2.09696 A26 2.10992 0.00000 0.00000 -0.00001 -0.00001 2.10991 A27 1.70210 0.00000 0.00000 0.00017 0.00017 1.70227 A28 1.66213 0.00000 0.00000 0.00016 0.00016 1.66230 A29 1.71219 0.00000 0.00000 0.00008 0.00008 1.71228 A30 2.09455 0.00000 0.00000 -0.00005 -0.00005 2.09450 A31 2.09663 0.00000 0.00000 -0.00007 -0.00007 2.09655 A32 2.01607 0.00000 0.00000 -0.00004 -0.00004 2.01603 A33 1.96888 0.00000 0.00000 0.00001 0.00001 1.96889 A34 1.93896 0.00000 0.00000 -0.00001 -0.00001 1.93894 A35 1.87872 0.00000 0.00000 0.00002 0.00002 1.87874 A36 1.92718 0.00000 0.00000 -0.00006 -0.00006 1.92713 A37 1.90600 0.00000 0.00000 0.00005 0.00005 1.90605 A38 1.83855 0.00000 0.00000 0.00000 0.00000 1.83855 A39 1.96886 0.00000 0.00000 0.00003 0.00003 1.96889 A40 1.92718 0.00000 0.00000 -0.00005 -0.00005 1.92713 A41 1.90600 0.00000 0.00000 0.00005 0.00005 1.90605 A42 1.93899 0.00000 0.00000 -0.00005 -0.00005 1.93894 A43 1.87869 0.00000 0.00000 0.00004 0.00004 1.87874 A44 1.83858 0.00000 0.00000 -0.00003 -0.00003 1.83855 A45 1.70264 0.00000 0.00000 -0.00037 -0.00037 1.70227 A46 1.66261 0.00000 0.00000 -0.00031 -0.00031 1.66230 A47 1.71214 0.00000 0.00000 0.00014 0.00014 1.71227 A48 2.09433 0.00000 0.00000 0.00017 0.00017 2.09449 A49 2.09651 0.00000 0.00000 0.00005 0.00005 2.09655 A50 2.01601 0.00000 0.00000 0.00001 0.00001 2.01603 D1 1.88911 0.00000 0.00000 -0.00015 -0.00015 1.88896 D2 -2.17539 0.00000 0.00000 -0.00012 -0.00012 -2.17551 D3 -0.15252 0.00000 0.00000 -0.00014 -0.00014 -0.15266 D4 -1.88886 0.00000 0.00000 -0.00010 -0.00010 -1.88896 D5 2.17558 0.00000 0.00000 -0.00007 -0.00007 2.17551 D6 0.15272 0.00000 0.00000 -0.00006 -0.00006 0.15266 D7 -0.00121 0.00000 0.00000 0.00121 0.00121 0.00000 D8 -2.55589 0.00000 0.00000 0.00037 0.00037 -2.55551 D9 1.80714 0.00000 0.00000 0.00051 0.00051 1.80765 D10 2.55502 0.00000 0.00000 0.00050 0.00050 2.55551 D11 0.00034 0.00000 0.00000 -0.00034 -0.00034 0.00000 D12 -1.91982 0.00000 0.00000 -0.00020 -0.00020 -1.92002 D13 -1.80821 0.00000 0.00000 0.00056 0.00056 -1.80765 D14 1.92030 0.00000 0.00000 -0.00028 -0.00028 1.92002 D15 0.00014 0.00000 0.00000 -0.00014 -0.00014 0.00000 D16 2.77871 0.00000 0.00000 -0.00033 -0.00033 2.77837 D17 0.09621 0.00000 0.00000 0.00029 0.00029 0.09651 D18 -1.89201 0.00000 0.00000 0.00011 0.00011 -1.89190 D19 2.95418 0.00000 0.00000 0.00013 0.00013 2.95431 D20 -1.21290 0.00000 0.00000 0.00015 0.00015 -1.21276 D21 0.82455 0.00000 0.00000 0.00015 0.00015 0.82470 D22 -0.99943 0.00000 0.00000 0.00009 0.00009 -0.99933 D23 1.11668 0.00000 0.00000 0.00010 0.00010 1.11678 D24 -3.12905 0.00000 0.00000 0.00011 0.00011 -3.12894 D25 1.00645 0.00000 0.00000 0.00008 0.00008 1.00654 D26 3.12256 0.00000 0.00000 0.00010 0.00010 3.12265 D27 -1.12317 0.00000 0.00000 0.00010 0.00010 -1.12307 D28 -0.09675 0.00000 0.00000 0.00024 0.00024 -0.09651 D29 -2.77794 0.00000 0.00000 -0.00044 -0.00044 -2.77837 D30 1.89187 0.00000 0.00000 0.00002 0.00002 1.89190 D31 0.99921 0.00000 0.00000 0.00013 0.00013 0.99933 D32 -1.11687 0.00000 0.00000 0.00009 0.00009 -1.11678 D33 3.12883 0.00000 0.00000 0.00012 0.00012 3.12894 D34 -2.95442 0.00000 0.00000 0.00011 0.00011 -2.95431 D35 1.21268 0.00000 0.00000 0.00007 0.00007 1.21276 D36 -0.82480 0.00000 0.00000 0.00010 0.00010 -0.82470 D37 -1.00669 0.00000 0.00000 0.00015 0.00015 -1.00654 D38 -3.12277 0.00000 0.00000 0.00012 0.00012 -3.12265 D39 1.12293 0.00000 0.00000 0.00014 0.00014 1.12307 D40 -0.00023 0.00000 0.00000 0.00023 0.00023 0.00000 D41 2.95137 0.00000 0.00000 0.00030 0.00030 2.95167 D42 -2.95174 0.00000 0.00000 0.00007 0.00007 -2.95167 D43 -0.00014 0.00000 0.00000 0.00014 0.00014 0.00000 D44 -1.13635 0.00000 0.00000 0.00009 0.00009 -1.13626 D45 0.61883 0.00000 0.00000 -0.00046 -0.00046 0.61837 D46 -2.95077 0.00000 0.00000 0.00015 0.00015 -2.95063 D47 1.81369 0.00000 0.00000 0.00026 0.00026 1.81394 D48 -2.71432 0.00000 0.00000 -0.00030 -0.00030 -2.71462 D49 -0.00074 0.00000 0.00000 0.00031 0.00031 -0.00043 D50 1.13606 0.00000 0.00000 0.00019 0.00019 1.13626 D51 -0.61827 0.00000 0.00000 -0.00009 -0.00009 -0.61837 D52 2.95025 0.00000 0.00000 0.00038 0.00038 2.95063 D53 -1.81406 0.00000 0.00000 0.00012 0.00012 -1.81394 D54 2.71479 0.00000 0.00000 -0.00017 -0.00017 2.71462 D55 0.00012 0.00000 0.00000 0.00030 0.00030 0.00043 D56 -1.18879 0.00000 0.00000 -0.00006 -0.00006 -1.18885 D57 0.98596 0.00000 0.00000 -0.00014 -0.00014 0.98582 D58 2.99047 0.00000 0.00000 -0.00013 -0.00013 2.99033 D59 0.58819 0.00000 0.00000 0.00023 0.00023 0.58842 D60 2.76293 0.00000 0.00000 0.00015 0.00015 2.76308 D61 -1.51574 0.00000 0.00000 0.00016 0.00016 -1.51558 D62 -2.96147 0.00000 0.00000 -0.00023 -0.00023 -2.96169 D63 -0.78672 0.00000 0.00000 -0.00031 -0.00031 -0.78703 D64 1.21779 0.00000 0.00000 -0.00030 -0.00030 1.21749 D65 0.00046 0.00000 0.00000 -0.00046 -0.00046 0.00000 D66 2.18165 0.00000 0.00000 -0.00054 -0.00054 2.18111 D67 -2.08773 0.00000 0.00000 -0.00057 -0.00057 -2.08831 D68 -2.18070 0.00000 0.00000 -0.00040 -0.00040 -2.18111 D69 0.00048 0.00000 0.00000 -0.00048 -0.00048 0.00000 D70 2.01429 0.00000 0.00000 -0.00052 -0.00052 2.01377 D71 2.08871 0.00000 0.00000 -0.00040 -0.00040 2.08831 D72 -2.01329 0.00000 0.00000 -0.00048 -0.00048 -2.01377 D73 0.00052 0.00000 0.00000 -0.00052 -0.00052 0.00000 D74 1.18885 0.00000 0.00000 0.00000 0.00000 1.18885 D75 -0.58900 0.00000 0.00000 0.00058 0.00058 -0.58842 D76 2.96170 0.00000 0.00000 0.00000 0.00000 2.96169 D77 -0.98589 0.00000 0.00000 0.00008 0.00008 -0.98582 D78 -2.76375 0.00000 0.00000 0.00066 0.00066 -2.76309 D79 0.78696 0.00000 0.00000 0.00008 0.00008 0.78703 D80 -2.99045 0.00000 0.00000 0.00011 0.00011 -2.99033 D81 1.51488 0.00000 0.00000 0.00070 0.00070 1.51558 D82 -1.21760 0.00000 0.00000 0.00011 0.00011 -1.21749 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000997 0.001800 YES RMS Displacement 0.000224 0.001200 YES Predicted change in Energy=-1.748732D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0979 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0972 -DE/DX = 0.0 ! ! R3 R(1,8) 1.4531 -DE/DX = 0.0 ! ! R4 R(1,9) 1.453 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0732 -DE/DX = 0.0 ! ! R6 R(4,6) 1.3993 -DE/DX = 0.0 ! ! R7 R(4,8) 1.4114 -DE/DX = 0.0 ! ! R8 R(4,12) 2.1426 -DE/DX = 0.0 ! ! R9 R(6,7) 1.0733 -DE/DX = 0.0 ! ! R10 R(6,9) 1.4115 -DE/DX = 0.0 ! ! R11 R(6,15) 2.1413 -DE/DX = 0.0 ! ! R12 R(10,11) 1.408 -DE/DX = 0.0 ! ! R13 R(10,15) 1.3884 -DE/DX = 0.0 ! ! R14 R(10,16) 1.086 -DE/DX = 0.0 ! ! R15 R(11,12) 1.3883 -DE/DX = 0.0 ! ! R16 R(11,17) 1.086 -DE/DX = 0.0 ! ! R17 R(12,13) 1.5101 -DE/DX = 0.0 ! ! R18 R(12,18) 1.0892 -DE/DX = 0.0 ! ! R19 R(13,14) 1.5426 -DE/DX = 0.0 ! ! R20 R(13,19) 1.1057 -DE/DX = 0.0 ! ! R21 R(13,23) 1.1113 -DE/DX = 0.0 ! ! R22 R(14,15) 1.5101 -DE/DX = 0.0 ! ! R23 R(14,20) 1.1057 -DE/DX = 0.0 ! ! R24 R(14,22) 1.1113 -DE/DX = 0.0 ! ! R25 R(15,21) 1.0892 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.3555 -DE/DX = 0.0 ! ! A2 A(2,1,8) 108.7108 -DE/DX = 0.0 ! ! A3 A(2,1,9) 108.7159 -DE/DX = 0.0 ! ! A4 A(3,1,8) 108.0665 -DE/DX = 0.0 ! ! A5 A(3,1,9) 108.0673 -DE/DX = 0.0 ! ! A6 A(8,1,9) 106.4973 -DE/DX = 0.0 ! ! A7 A(5,4,6) 131.7673 -DE/DX = 0.0 ! ! A8 A(5,4,8) 111.5757 -DE/DX = 0.0 ! ! A9 A(5,4,12) 87.8191 -DE/DX = 0.0 ! ! A10 A(6,4,8) 109.2212 -DE/DX = 0.0 ! ! A11 A(6,4,12) 107.851 -DE/DX = 0.0 ! ! A12 A(8,4,12) 101.9216 -DE/DX = 0.0 ! ! A13 A(4,6,7) 131.7428 -DE/DX = 0.0 ! ! A14 A(4,6,9) 109.2132 -DE/DX = 0.0 ! ! A15 A(4,6,15) 107.8727 -DE/DX = 0.0 ! ! A16 A(7,6,9) 111.566 -DE/DX = 0.0 ! ! A17 A(7,6,15) 87.8668 -DE/DX = 0.0 ! ! A18 A(9,6,15) 101.9255 -DE/DX = 0.0 ! ! A19 A(1,8,4) 107.1306 -DE/DX = 0.0 ! ! A20 A(1,9,6) 107.1302 -DE/DX = 0.0 ! ! A21 A(11,10,15) 118.0394 -DE/DX = 0.0 ! ! A22 A(11,10,16) 120.1481 -DE/DX = 0.0 ! ! A23 A(15,10,16) 120.8901 -DE/DX = 0.0 ! ! A24 A(10,11,12) 118.0443 -DE/DX = 0.0 ! ! A25 A(10,11,17) 120.1447 -DE/DX = 0.0 ! ! A26 A(12,11,17) 120.8896 -DE/DX = 0.0 ! ! A27 A(4,12,11) 97.5229 -DE/DX = 0.0 ! ! A28 A(4,12,13) 95.2331 -DE/DX = 0.0 ! ! A29 A(4,12,18) 98.1014 -DE/DX = 0.0 ! ! A30 A(11,12,13) 120.0089 -DE/DX = 0.0 ! ! A31 A(11,12,18) 120.1279 -DE/DX = 0.0 ! ! A32 A(13,12,18) 115.5123 -DE/DX = 0.0 ! ! A33 A(12,13,14) 112.8087 -DE/DX = 0.0 ! ! A34 A(12,13,19) 111.094 -DE/DX = 0.0 ! ! A35 A(12,13,23) 107.6429 -DE/DX = 0.0 ! ! A36 A(14,13,19) 110.4195 -DE/DX = 0.0 ! ! A37 A(14,13,23) 109.206 -DE/DX = 0.0 ! ! A38 A(19,13,23) 105.341 -DE/DX = 0.0 ! ! A39 A(13,14,15) 112.8073 -DE/DX = 0.0 ! ! A40 A(13,14,20) 110.4194 -DE/DX = 0.0 ! ! A41 A(13,14,22) 109.2056 -DE/DX = 0.0 ! ! A42 A(15,14,20) 111.0959 -DE/DX = 0.0 ! ! A43 A(15,14,22) 107.6413 -DE/DX = 0.0 ! ! A44 A(20,14,22) 105.3429 -DE/DX = 0.0 ! ! A45 A(6,15,10) 97.5541 -DE/DX = 0.0 ! ! A46 A(6,15,14) 95.2603 -DE/DX = 0.0 ! ! A47 A(6,15,21) 98.0983 -DE/DX = 0.0 ! ! A48 A(10,15,14) 119.9962 -DE/DX = 0.0 ! ! A49 A(10,15,21) 120.1209 -DE/DX = 0.0 ! ! A50 A(14,15,21) 115.5091 -DE/DX = 0.0 ! ! D1 D(2,1,8,4) 108.2382 -DE/DX = 0.0 ! ! D2 D(3,1,8,4) -124.6407 -DE/DX = 0.0 ! ! D3 D(9,1,8,4) -8.7388 -DE/DX = 0.0 ! ! D4 D(2,1,9,6) -108.2235 -DE/DX = 0.0 ! ! D5 D(3,1,9,6) 124.6516 -DE/DX = 0.0 ! ! D6 D(8,1,9,6) 8.7502 -DE/DX = 0.0 ! ! D7 D(5,4,6,7) -0.0693 -DE/DX = 0.0 ! ! D8 D(5,4,6,9) -146.4416 -DE/DX = 0.0 ! ! D9 D(5,4,6,15) 103.5413 -DE/DX = 0.0 ! ! D10 D(8,4,6,7) 146.3916 -DE/DX = 0.0 ! ! D11 D(8,4,6,9) 0.0193 -DE/DX = 0.0 ! ! D12 D(8,4,6,15) -109.9979 -DE/DX = 0.0 ! ! D13 D(12,4,6,7) -103.6026 -DE/DX = 0.0 ! ! D14 D(12,4,6,9) 110.0251 -DE/DX = 0.0 ! ! D15 D(12,4,6,15) 0.008 -DE/DX = 0.0 ! ! D16 D(5,4,8,1) 159.2082 -DE/DX = 0.0 ! ! D17 D(6,4,8,1) 5.5126 -DE/DX = 0.0 ! ! D18 D(12,4,8,1) -108.404 -DE/DX = 0.0 ! ! D19 D(5,4,12,11) 169.2619 -DE/DX = 0.0 ! ! D20 D(5,4,12,13) -69.4941 -DE/DX = 0.0 ! ! D21 D(5,4,12,18) 47.2435 -DE/DX = 0.0 ! ! D22 D(6,4,12,11) -57.263 -DE/DX = 0.0 ! ! D23 D(6,4,12,13) 63.981 -DE/DX = 0.0 ! ! D24 D(6,4,12,18) -179.2814 -DE/DX = 0.0 ! ! D25 D(8,4,12,11) 57.6654 -DE/DX = 0.0 ! ! D26 D(8,4,12,13) 178.9093 -DE/DX = 0.0 ! ! D27 D(8,4,12,18) -64.353 -DE/DX = 0.0 ! ! D28 D(4,6,9,1) -5.5434 -DE/DX = 0.0 ! ! D29 D(7,6,9,1) -159.164 -DE/DX = 0.0 ! ! D30 D(15,6,9,1) 108.3964 -DE/DX = 0.0 ! ! D31 D(4,6,15,10) 57.2504 -DE/DX = 0.0 ! ! D32 D(4,6,15,14) -63.9921 -DE/DX = 0.0 ! ! D33 D(4,6,15,21) 179.2686 -DE/DX = 0.0 ! ! D34 D(7,6,15,10) -169.276 -DE/DX = 0.0 ! ! D35 D(7,6,15,14) 69.4815 -DE/DX = 0.0 ! ! D36 D(7,6,15,21) -47.2578 -DE/DX = 0.0 ! ! D37 D(9,6,15,10) -57.6791 -DE/DX = 0.0 ! ! D38 D(9,6,15,14) -178.9216 -DE/DX = 0.0 ! ! D39 D(9,6,15,21) 64.3391 -DE/DX = 0.0 ! ! D40 D(15,10,11,12) -0.0132 -DE/DX = 0.0 ! ! D41 D(15,10,11,17) 169.1012 -DE/DX = 0.0 ! ! D42 D(16,10,11,12) -169.1222 -DE/DX = 0.0 ! ! D43 D(16,10,11,17) -0.0078 -DE/DX = 0.0 ! ! D44 D(11,10,15,6) -65.1079 -DE/DX = 0.0 ! ! D45 D(11,10,15,14) 35.4564 -DE/DX = 0.0 ! ! D46 D(11,10,15,21) -169.0669 -DE/DX = 0.0 ! ! D47 D(16,10,15,6) 103.9166 -DE/DX = 0.0 ! ! D48 D(16,10,15,14) -155.5191 -DE/DX = 0.0 ! ! D49 D(16,10,15,21) -0.0424 -DE/DX = 0.0 ! ! D50 D(10,11,12,4) 65.0917 -DE/DX = 0.0 ! ! D51 D(10,11,12,13) -35.4245 -DE/DX = 0.0 ! ! D52 D(10,11,12,18) 169.0367 -DE/DX = 0.0 ! ! D53 D(17,11,12,4) -103.938 -DE/DX = 0.0 ! ! D54 D(17,11,12,13) 155.5458 -DE/DX = 0.0 ! ! D55 D(17,11,12,18) 0.007 -DE/DX = 0.0 ! ! D56 D(4,12,13,14) -68.1124 -DE/DX = 0.0 ! ! D57 D(4,12,13,19) 56.4912 -DE/DX = 0.0 ! ! D58 D(4,12,13,23) 171.3412 -DE/DX = 0.0 ! ! D59 D(11,12,13,14) 33.7008 -DE/DX = 0.0 ! ! D60 D(11,12,13,19) 158.3044 -DE/DX = 0.0 ! ! D61 D(11,12,13,23) -86.8456 -DE/DX = 0.0 ! ! D62 D(18,12,13,14) -169.6795 -DE/DX = 0.0 ! ! D63 D(18,12,13,19) -45.0759 -DE/DX = 0.0 ! ! D64 D(18,12,13,23) 69.7741 -DE/DX = 0.0 ! ! D65 D(12,13,14,15) 0.0264 -DE/DX = 0.0 ! ! D66 D(12,13,14,20) 124.9991 -DE/DX = 0.0 ! ! D67 D(12,13,14,22) -119.6184 -DE/DX = 0.0 ! ! D68 D(19,13,14,15) -124.9452 -DE/DX = 0.0 ! ! D69 D(19,13,14,20) 0.0275 -DE/DX = 0.0 ! ! D70 D(19,13,14,22) 115.4101 -DE/DX = 0.0 ! ! D71 D(23,13,14,15) 119.6744 -DE/DX = 0.0 ! ! D72 D(23,13,14,20) -115.3529 -DE/DX = 0.0 ! ! D73 D(23,13,14,22) 0.0296 -DE/DX = 0.0 ! ! D74 D(13,14,15,6) 68.1161 -DE/DX = 0.0 ! ! D75 D(13,14,15,10) -33.7475 -DE/DX = 0.0 ! ! D76 D(13,14,15,21) 169.6928 -DE/DX = 0.0 ! ! D77 D(20,14,15,6) -56.4875 -DE/DX = 0.0 ! ! D78 D(20,14,15,10) -158.3511 -DE/DX = 0.0 ! ! D79 D(20,14,15,21) 45.0892 -DE/DX = 0.0 ! ! D80 D(22,14,15,6) -171.3399 -DE/DX = 0.0 ! ! D81 D(22,14,15,10) 86.7964 -DE/DX = 0.0 ! ! 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Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 03 16:14:41 2017.