Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8980. 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 10-Nov-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\diels alder 2\da_ts_endo_freq. chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq am1 geom=connectivity pop=full gfprint integral=grid=ultrafine ---------------------------------------------------------------------- 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=700000,71=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=700000,71=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 -0.84741 -0.69884 1.4364 C -0.84707 0.69842 1.43629 C -1.30356 1.35705 0.29677 C -1.30398 -1.35746 0.29692 H -0.35104 -1.25467 2.24636 H -0.35037 1.25418 2.24609 C 1.46689 1.13981 -0.24306 C 0.2773 0.70396 -1.02582 C 0.27766 -0.70456 -1.0256 C 1.46771 -1.13942 -0.24296 O 2.15526 0.00048 0.21868 O 1.95092 -2.21918 0.05772 O 1.94916 2.21996 0.05773 C -2.40163 0.76138 -0.51637 C -2.40154 -0.76161 -0.51666 H -2.3523 1.14444 -1.57025 H -3.3763 1.12934 -0.08886 H -3.37646 -1.12986 -0.08997 H -2.35144 -1.1443 -1.57064 H -1.15334 2.44405 0.19155 H -0.14156 -1.34963 -1.80189 H -0.14227 1.34839 -1.80249 H -1.15386 -2.44447 0.19167 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3973 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3931 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.1006 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3931 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.1006 calculate D2E/DX2 analytically ! ! R6 R(3,8) 2.1621 calculate D2E/DX2 analytically ! ! R7 R(3,14) 1.4906 calculate D2E/DX2 analytically ! ! R8 R(3,20) 1.1024 calculate D2E/DX2 analytically ! ! R9 R(4,9) 2.1626 calculate D2E/DX2 analytically ! ! R10 R(4,15) 1.4905 calculate D2E/DX2 analytically ! ! R11 R(4,23) 1.1024 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.4892 calculate D2E/DX2 analytically ! ! R13 R(7,11) 1.4089 calculate D2E/DX2 analytically ! ! R14 R(7,13) 1.2206 calculate D2E/DX2 analytically ! ! R15 R(8,9) 1.4085 calculate D2E/DX2 analytically ! ! R16 R(8,22) 1.0929 calculate D2E/DX2 analytically ! ! R17 R(9,10) 1.4892 calculate D2E/DX2 analytically ! ! R18 R(9,21) 1.0929 calculate D2E/DX2 analytically ! ! R19 R(10,11) 1.409 calculate D2E/DX2 analytically ! ! R20 R(10,12) 1.2206 calculate D2E/DX2 analytically ! ! R21 R(14,15) 1.523 calculate D2E/DX2 analytically ! ! R22 R(14,16) 1.1224 calculate D2E/DX2 analytically ! ! R23 R(14,17) 1.1261 calculate D2E/DX2 analytically ! ! R24 R(15,18) 1.1261 calculate D2E/DX2 analytically ! ! R25 R(15,19) 1.1224 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.2163 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.3289 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 120.7298 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 118.2142 calculate D2E/DX2 analytically ! ! A5 A(1,2,6) 120.3317 calculate D2E/DX2 analytically ! ! A6 A(3,2,6) 120.7301 calculate D2E/DX2 analytically ! ! A7 A(2,3,8) 96.7751 calculate D2E/DX2 analytically ! ! A8 A(2,3,14) 119.9135 calculate D2E/DX2 analytically ! ! A9 A(2,3,20) 119.9748 calculate D2E/DX2 analytically ! ! A10 A(8,3,14) 94.8313 calculate D2E/DX2 analytically ! ! A11 A(8,3,20) 98.0375 calculate D2E/DX2 analytically ! ! A12 A(14,3,20) 116.2553 calculate D2E/DX2 analytically ! ! A13 A(1,4,9) 96.7641 calculate D2E/DX2 analytically ! ! A14 A(1,4,15) 119.9215 calculate D2E/DX2 analytically ! ! A15 A(1,4,23) 119.9781 calculate D2E/DX2 analytically ! ! A16 A(9,4,15) 94.8214 calculate D2E/DX2 analytically ! ! A17 A(9,4,23) 98.0313 calculate D2E/DX2 analytically ! ! A18 A(15,4,23) 116.2547 calculate D2E/DX2 analytically ! ! A19 A(8,7,11) 109.0177 calculate D2E/DX2 analytically ! ! A20 A(8,7,13) 134.7607 calculate D2E/DX2 analytically ! ! A21 A(11,7,13) 116.2192 calculate D2E/DX2 analytically ! ! A22 A(3,8,7) 100.0275 calculate D2E/DX2 analytically ! ! A23 A(3,8,9) 107.5864 calculate D2E/DX2 analytically ! ! A24 A(3,8,22) 88.6194 calculate D2E/DX2 analytically ! ! A25 A(7,8,9) 107.0002 calculate D2E/DX2 analytically ! ! A26 A(7,8,22) 120.504 calculate D2E/DX2 analytically ! ! A27 A(9,8,22) 126.1453 calculate D2E/DX2 analytically ! ! A28 A(4,9,8) 107.5666 calculate D2E/DX2 analytically ! ! A29 A(4,9,10) 100.0721 calculate D2E/DX2 analytically ! ! A30 A(4,9,21) 88.6046 calculate D2E/DX2 analytically ! ! A31 A(8,9,10) 106.9953 calculate D2E/DX2 analytically ! ! A32 A(8,9,21) 126.1576 calculate D2E/DX2 analytically ! ! A33 A(10,9,21) 120.4936 calculate D2E/DX2 analytically ! ! A34 A(9,10,11) 109.0194 calculate D2E/DX2 analytically ! ! A35 A(9,10,12) 134.7594 calculate D2E/DX2 analytically ! ! A36 A(11,10,12) 116.2189 calculate D2E/DX2 analytically ! ! A37 A(7,11,10) 107.9645 calculate D2E/DX2 analytically ! ! A38 A(3,14,15) 113.5584 calculate D2E/DX2 analytically ! ! A39 A(3,14,16) 110.087 calculate D2E/DX2 analytically ! ! A40 A(3,14,17) 107.454 calculate D2E/DX2 analytically ! ! A41 A(15,14,16) 109.9436 calculate D2E/DX2 analytically ! ! A42 A(15,14,17) 109.0793 calculate D2E/DX2 analytically ! ! A43 A(16,14,17) 106.4379 calculate D2E/DX2 analytically ! ! A44 A(4,15,14) 113.56 calculate D2E/DX2 analytically ! ! A45 A(4,15,18) 107.4544 calculate D2E/DX2 analytically ! ! A46 A(4,15,19) 110.0835 calculate D2E/DX2 analytically ! ! A47 A(14,15,18) 109.0797 calculate D2E/DX2 analytically ! ! A48 A(14,15,19) 109.9461 calculate D2E/DX2 analytically ! ! A49 A(18,15,19) 106.4361 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,3) 0.0114 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,6) -170.3123 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,3) 170.3288 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,6) 0.0051 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,9) 65.8632 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,15) -33.6873 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,23) 169.2098 calculate D2E/DX2 analytically ! ! D8 D(5,1,4,9) -104.4138 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,15) 156.0357 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,23) -1.0672 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,8) -65.8785 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,14) 33.6886 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,20) -169.2383 calculate D2E/DX2 analytically ! ! D14 D(6,2,3,8) 104.4051 calculate D2E/DX2 analytically ! ! D15 D(6,2,3,14) -156.0279 calculate D2E/DX2 analytically ! ! D16 D(6,2,3,20) 1.0452 calculate D2E/DX2 analytically ! ! D17 D(2,3,8,7) -54.0648 calculate D2E/DX2 analytically ! ! D18 D(2,3,8,9) 57.4975 calculate D2E/DX2 analytically ! ! D19 D(2,3,8,22) -174.8193 calculate D2E/DX2 analytically ! ! D20 D(14,3,8,7) -174.9975 calculate D2E/DX2 analytically ! ! D21 D(14,3,8,9) -63.4352 calculate D2E/DX2 analytically ! ! D22 D(14,3,8,22) 64.248 calculate D2E/DX2 analytically ! ! D23 D(20,3,8,7) 67.5967 calculate D2E/DX2 analytically ! ! D24 D(20,3,8,9) 179.159 calculate D2E/DX2 analytically ! ! D25 D(20,3,8,22) -53.1578 calculate D2E/DX2 analytically ! ! D26 D(2,3,14,15) -32.2493 calculate D2E/DX2 analytically ! ! D27 D(2,3,14,16) -156.0055 calculate D2E/DX2 analytically ! ! D28 D(2,3,14,17) 88.4746 calculate D2E/DX2 analytically ! ! D29 D(8,3,14,15) 68.4246 calculate D2E/DX2 analytically ! ! D30 D(8,3,14,16) -55.3316 calculate D2E/DX2 analytically ! ! D31 D(8,3,14,17) -170.8515 calculate D2E/DX2 analytically ! ! D32 D(20,3,14,15) 169.8536 calculate D2E/DX2 analytically ! ! D33 D(20,3,14,16) 46.0974 calculate D2E/DX2 analytically ! ! D34 D(20,3,14,17) -69.4225 calculate D2E/DX2 analytically ! ! D35 D(1,4,9,8) -57.5402 calculate D2E/DX2 analytically ! ! D36 D(1,4,9,10) 54.0289 calculate D2E/DX2 analytically ! ! D37 D(1,4,9,21) 174.7734 calculate D2E/DX2 analytically ! ! D38 D(15,4,9,8) 63.3969 calculate D2E/DX2 analytically ! ! D39 D(15,4,9,10) 174.966 calculate D2E/DX2 analytically ! ! D40 D(15,4,9,21) -64.2895 calculate D2E/DX2 analytically ! ! D41 D(23,4,9,8) -179.201 calculate D2E/DX2 analytically ! ! D42 D(23,4,9,10) -67.632 calculate D2E/DX2 analytically ! ! D43 D(23,4,9,21) 53.1125 calculate D2E/DX2 analytically ! ! D44 D(1,4,15,14) 32.1953 calculate D2E/DX2 analytically ! ! D45 D(1,4,15,18) -88.5304 calculate D2E/DX2 analytically ! ! D46 D(1,4,15,19) 155.9534 calculate D2E/DX2 analytically ! ! D47 D(9,4,15,14) -68.4613 calculate D2E/DX2 analytically ! ! D48 D(9,4,15,18) 170.813 calculate D2E/DX2 analytically ! ! D49 D(9,4,15,19) 55.2968 calculate D2E/DX2 analytically ! ! D50 D(23,4,15,14) -169.878 calculate D2E/DX2 analytically ! ! D51 D(23,4,15,18) 69.3963 calculate D2E/DX2 analytically ! ! D52 D(23,4,15,19) -46.12 calculate D2E/DX2 analytically ! ! D53 D(11,7,8,3) 111.7025 calculate D2E/DX2 analytically ! ! D54 D(11,7,8,9) -0.3163 calculate D2E/DX2 analytically ! ! D55 D(11,7,8,22) -153.9518 calculate D2E/DX2 analytically ! ! D56 D(13,7,8,3) -68.8955 calculate D2E/DX2 analytically ! ! D57 D(13,7,8,9) 179.0857 calculate D2E/DX2 analytically ! ! D58 D(13,7,8,22) 25.4502 calculate D2E/DX2 analytically ! ! D59 D(8,7,11,10) 0.5295 calculate D2E/DX2 analytically ! ! D60 D(13,7,11,10) -178.9973 calculate D2E/DX2 analytically ! ! D61 D(3,8,9,4) 0.0259 calculate D2E/DX2 analytically ! ! D62 D(3,8,9,10) -106.747 calculate D2E/DX2 analytically ! ! D63 D(3,8,9,21) 101.5454 calculate D2E/DX2 analytically ! ! D64 D(7,8,9,4) 106.7587 calculate D2E/DX2 analytically ! ! D65 D(7,8,9,10) -0.0142 calculate D2E/DX2 analytically ! ! D66 D(7,8,9,21) -151.7218 calculate D2E/DX2 analytically ! ! D67 D(22,8,9,4) -101.5235 calculate D2E/DX2 analytically ! ! D68 D(22,8,9,10) 151.7036 calculate D2E/DX2 analytically ! ! D69 D(22,8,9,21) -0.004 calculate D2E/DX2 analytically ! ! D70 D(4,9,10,11) -111.6733 calculate D2E/DX2 analytically ! ! D71 D(4,9,10,12) 68.9306 calculate D2E/DX2 analytically ! ! D72 D(8,9,10,11) 0.3403 calculate D2E/DX2 analytically ! ! D73 D(8,9,10,12) -179.0559 calculate D2E/DX2 analytically ! ! D74 D(21,9,10,11) 153.9739 calculate D2E/DX2 analytically ! ! D75 D(21,9,10,12) -25.4223 calculate D2E/DX2 analytically ! ! D76 D(9,10,11,7) -0.5383 calculate D2E/DX2 analytically ! ! D77 D(12,10,11,7) 178.9837 calculate D2E/DX2 analytically ! ! D78 D(3,14,15,4) 0.0375 calculate D2E/DX2 analytically ! ! D79 D(3,14,15,18) 119.8439 calculate D2E/DX2 analytically ! ! D80 D(3,14,15,19) -123.7953 calculate D2E/DX2 analytically ! ! D81 D(16,14,15,4) 123.8717 calculate D2E/DX2 analytically ! ! D82 D(16,14,15,18) -116.3219 calculate D2E/DX2 analytically ! ! D83 D(16,14,15,19) 0.0389 calculate D2E/DX2 analytically ! ! D84 D(17,14,15,4) -119.767 calculate D2E/DX2 analytically ! ! D85 D(17,14,15,18) 0.0394 calculate D2E/DX2 analytically ! ! D86 D(17,14,15,19) 116.4002 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.847412 -0.698842 1.436395 2 6 0 -0.847075 0.698421 1.436286 3 6 0 -1.303561 1.357048 0.296768 4 6 0 -1.303976 -1.357463 0.296923 5 1 0 -0.351036 -1.254674 2.246357 6 1 0 -0.350374 1.254185 2.246092 7 6 0 1.466890 1.139813 -0.243061 8 6 0 0.277298 0.703965 -1.025824 9 6 0 0.277662 -0.704558 -1.025598 10 6 0 1.467712 -1.139421 -0.242964 11 8 0 2.155258 0.000481 0.218681 12 8 0 1.950921 -2.219184 0.057717 13 8 0 1.949160 2.219964 0.057731 14 6 0 -2.401632 0.761385 -0.516367 15 6 0 -2.401536 -0.761607 -0.516660 16 1 0 -2.352296 1.144444 -1.570248 17 1 0 -3.376303 1.129342 -0.088862 18 1 0 -3.376459 -1.129861 -0.089966 19 1 0 -2.351437 -1.144301 -1.570642 20 1 0 -1.153341 2.444050 0.191547 21 1 0 -0.141558 -1.349627 -1.801890 22 1 0 -0.142274 1.348389 -1.802488 23 1 0 -1.153857 -2.444471 0.191669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397262 0.000000 3 C 2.394473 1.393080 0.000000 4 C 1.393065 2.394487 2.714511 0.000000 5 H 1.100625 2.171831 3.395481 2.172315 0.000000 6 H 2.171858 1.100623 2.172329 3.395486 2.508859 7 C 3.399591 2.893003 2.830902 3.769041 3.903284 8 C 3.048829 2.706701 2.162148 2.915402 3.865002 9 C 2.706886 3.048648 2.915328 2.162620 3.376918 10 C 2.893813 3.399379 3.768769 2.832185 3.085101 11 O 3.314801 3.314164 3.716154 3.717047 3.459537 12 O 3.470282 4.271025 4.841305 3.375520 3.319553 13 O 4.270943 3.469068 3.373716 4.841290 4.706814 14 C 2.891564 2.496691 1.490558 2.521072 3.987741 15 C 2.496732 2.891718 2.521093 1.490504 3.475907 16 H 3.834356 3.391737 2.151929 3.293151 4.932270 17 H 3.473320 2.984756 2.120570 3.259995 4.504333 18 H 2.985237 3.474168 3.260549 2.120536 3.824548 19 H 3.391578 3.834104 3.292721 2.151840 4.310832 20 H 3.394261 2.165732 1.102366 3.805955 4.306564 21 H 3.377609 3.895901 3.616726 2.399228 4.054775 22 H 3.895990 3.377700 2.399070 3.616450 4.817952 23 H 2.165750 3.394253 3.805916 1.102361 2.506368 6 7 8 9 10 6 H 0.000000 7 C 3.084058 0.000000 8 C 3.376707 1.489231 0.000000 9 C 3.864590 2.329878 1.408523 0.000000 10 C 3.902587 2.279234 2.329813 1.489242 0.000000 11 O 3.458375 1.408947 2.360173 2.360228 1.408976 12 O 4.706297 3.406995 3.538343 2.503489 1.220569 13 O 3.318058 1.220568 2.503491 3.538409 3.407004 14 C 3.475873 3.896584 2.727547 3.096275 4.319680 15 C 3.987917 4.319141 3.095690 2.727705 3.897273 16 H 4.310939 4.043221 2.721247 3.260695 4.644372 17 H 3.824114 4.845658 3.795740 4.194296 5.351216 18 H 4.505334 5.350971 4.193887 3.795904 4.846596 19 H 4.931983 4.643196 3.259319 2.720774 4.043347 20 H 2.506331 2.958975 2.560589 3.666462 4.460940 21 H 4.817635 3.348785 2.234941 1.092927 2.250375 22 H 4.055019 2.250495 1.092946 2.234837 3.348637 23 H 4.306541 4.461434 3.666488 2.560914 2.960521 11 12 13 14 15 11 O 0.000000 12 O 2.234855 0.000000 13 O 2.234834 4.439148 0.000000 14 C 4.678089 5.306419 4.624547 0.000000 15 C 4.678235 4.625832 5.305492 1.522991 0.000000 16 H 4.982667 5.699293 4.723303 1.122424 2.178417 17 H 5.653943 6.293919 5.437968 1.126115 2.169992 18 H 5.654452 5.439615 6.293279 2.170003 1.126123 19 H 4.982219 4.724110 5.697808 2.178452 1.122427 20 H 4.113222 5.603580 3.113460 2.211500 3.512233 21 H 3.343780 2.931337 4.535556 3.349161 2.665537 22 H 3.343746 4.535351 2.931579 2.665217 3.348089 23 H 4.114458 3.115821 5.603892 3.512231 2.211440 16 17 18 19 20 16 H 0.000000 17 H 1.800922 0.000000 18 H 2.900449 2.259203 0.000000 19 H 2.288745 2.900943 1.800911 0.000000 20 H 2.496075 2.597815 4.218334 4.173368 0.000000 21 H 3.340870 4.420783 3.666547 2.231413 4.403349 22 H 2.231530 3.666529 4.419774 3.338811 2.489759 23 H 4.173837 4.217831 2.597591 2.496073 4.888520 21 22 23 21 H 0.000000 22 H 2.698017 0.000000 23 H 2.489520 4.402925 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.847412 -0.698841 1.436395 2 6 0 -0.847075 0.698421 1.436286 3 6 0 -1.303561 1.357048 0.296768 4 6 0 -1.303976 -1.357463 0.296923 5 1 0 -0.351036 -1.254674 2.246357 6 1 0 -0.350374 1.254185 2.246092 7 6 0 1.466890 1.139813 -0.243061 8 6 0 0.277298 0.703965 -1.025824 9 6 0 0.277662 -0.704558 -1.025598 10 6 0 1.467712 -1.139421 -0.242964 11 8 0 2.155258 0.000481 0.218681 12 8 0 1.950921 -2.219184 0.057717 13 8 0 1.949160 2.219964 0.057731 14 6 0 -2.401632 0.761385 -0.516367 15 6 0 -2.401536 -0.761607 -0.516660 16 1 0 -2.352296 1.144444 -1.570248 17 1 0 -3.376303 1.129342 -0.088862 18 1 0 -3.376459 -1.129861 -0.089966 19 1 0 -2.351437 -1.144301 -1.570642 20 1 0 -1.153341 2.444050 0.191547 21 1 0 -0.141558 -1.349627 -1.801890 22 1 0 -0.142274 1.348389 -1.802488 23 1 0 -1.153857 -2.444471 0.191669 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577367 0.8578311 0.6508131 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.601375998970 -1.320619044221 2.714393736167 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -1.600739084566 1.319823868509 2.714188020580 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -2.463373684685 2.564448125753 0.560810944806 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -2.464157431853 -2.565233757624 0.561102888596 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 17 - 17 -0.663362472103 -2.370990566625 4.244999508396 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 18 - 18 -0.662110129709 2.370065603735 4.244499449067 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom C7 Shell 7 SP 6 bf 19 - 22 2.772021009072 2.153933637154 -0.459318911955 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom C8 Shell 8 SP 6 bf 23 - 26 0.524017314142 1.330300717168 -1.938525701842 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom C9 Shell 9 SP 6 bf 27 - 30 0.524704984365 -1.331421948011 -1.938098831606 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom C10 Shell 10 SP 6 bf 31 - 34 2.773573908612 -2.153193659717 -0.459134644760 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom O11 Shell 11 SP 6 bf 35 - 38 4.072847893427 0.000908919169 0.413247579014 0.2637632524D+02 -0.9737395526D-02 -0.8104943356D-02 0.7595038780D+01 -0.7265876782D-01 -0.1715478915D-01 0.2987318908D+01 -0.1716155198D+00 0.7369785762D-01 0.1365306273D+01 0.1289776243D+00 0.3965149986D+00 0.6794665242D+00 0.7288614510D+00 0.4978084880D+00 0.3489482278D+00 0.3013317422D+00 0.1174825823D+00 Atom O12 Shell 12 SP 6 bf 39 - 42 3.686705751222 -4.193650320880 0.109068738000 0.2637632524D+02 -0.9737395526D-02 -0.8104943356D-02 0.7595038780D+01 -0.7265876782D-01 -0.1715478915D-01 0.2987318908D+01 -0.1716155198D+00 0.7369785762D-01 0.1365306273D+01 0.1289776243D+00 0.3965149986D+00 0.6794665242D+00 0.7288614510D+00 0.4978084880D+00 0.3489482278D+00 0.3013317422D+00 0.1174825823D+00 Atom O13 Shell 13 SP 6 bf 43 - 46 3.683378646220 4.195123435702 0.109096044542 0.2637632524D+02 -0.9737395526D-02 -0.8104943356D-02 0.7595038780D+01 -0.7265876782D-01 -0.1715478915D-01 0.2987318908D+01 -0.1716155198D+00 0.7369785762D-01 0.1365306273D+01 0.1289776243D+00 0.3965149986D+00 0.6794665242D+00 0.7288614510D+00 0.4978084880D+00 0.3489482278D+00 0.3013317422D+00 0.1174825823D+00 Atom C14 Shell 14 SP 6 bf 47 - 50 -4.538426922853 1.438808642664 -0.975791495361 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom C15 Shell 15 SP 6 bf 51 - 54 -4.538245567044 -1.439227836001 -0.976346678001 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom H16 Shell 16 S 6 bf 55 - 55 -4.445196093256 2.162685944561 -2.967338869081 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom H17 Shell 17 S 6 bf 56 - 56 -6.380287464132 2.134146809985 -0.167925013093 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom H18 Shell 18 S 6 bf 57 - 57 -6.380582811220 -2.135127552794 -0.170011289641 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 58 - 58 -4.443572877014 -2.162414877711 -2.968083912506 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom H20 Shell 20 S 6 bf 59 - 59 -2.179499232011 4.618584721758 0.361970918645 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom H21 Shell 21 S 6 bf 60 - 60 -0.267505665424 -2.550425505520 -3.405079112311 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom H22 Shell 22 S 6 bf 61 - 61 -0.268859406395 2.548086819282 -3.406207807936 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom H23 Shell 23 S 6 bf 62 - 62 -2.180473333016 -4.619380142649 0.362201276260 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6006677597 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.515047093585E-01 A.U. after 16 cycles NFock= 15 Conv=0.64D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 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=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=9.78D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.80D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.14D-04 Max=7.02D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.18D-04 Max=1.93D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.84D-05 Max=4.25D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=6.45D-06 Max=8.76D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.45D-06 Max=2.18D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=3.11D-07 Max=4.13D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 46 RMS=7.88D-08 Max=1.32D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 8 RMS=2.10D-08 Max=2.69D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=3.84D-09 Max=3.63D-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) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55273 -1.45887 -1.44114 -1.36646 -1.22985 Alpha occ. eigenvalues -- -1.19318 -1.18302 -0.97000 -0.89294 -0.87034 Alpha occ. eigenvalues -- -0.83219 -0.81048 -0.68080 -0.66068 -0.64853 Alpha occ. eigenvalues -- -0.64366 -0.62922 -0.60027 -0.58562 -0.57162 Alpha occ. eigenvalues -- -0.55237 -0.54616 -0.54053 -0.52976 -0.52506 Alpha occ. eigenvalues -- -0.48002 -0.47291 -0.45832 -0.45296 -0.44566 Alpha occ. eigenvalues -- -0.42901 -0.42334 -0.36843 -0.34505 Alpha virt. eigenvalues -- -0.03572 -0.02014 0.02872 0.05602 0.06849 Alpha virt. eigenvalues -- 0.06914 0.09392 0.10660 0.11413 0.11629 Alpha virt. eigenvalues -- 0.11754 0.12817 0.13412 0.13821 0.14164 Alpha virt. eigenvalues -- 0.14322 0.14626 0.15075 0.15205 0.15540 Alpha virt. eigenvalues -- 0.15826 0.16197 0.17501 0.18342 0.19150 Alpha virt. eigenvalues -- 0.19772 0.22912 0.23248 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.55273 -1.45887 -1.44114 -1.36646 -1.22985 1 1 C 1S 0.15954 0.31990 -0.01540 0.04305 -0.13579 2 1PX -0.00400 -0.03960 -0.00253 -0.00819 0.02621 3 1PY 0.02422 0.05080 0.00937 0.00439 -0.02793 4 1PZ -0.04878 -0.08111 0.00692 -0.00718 0.00030 5 2 C 1S 0.15958 0.31990 0.01504 0.04306 -0.13560 6 1PX -0.00400 -0.03963 0.00259 -0.00820 0.02620 7 1PY -0.02420 -0.05079 0.00944 -0.00438 0.02803 8 1PZ -0.04879 -0.08110 -0.00684 -0.00718 0.00021 9 3 C 1S 0.16406 0.32437 0.02845 0.04227 -0.06672 10 1PX 0.01291 -0.02513 0.00934 -0.00834 0.04827 11 1PY -0.04560 -0.09020 0.00096 -0.00722 0.02181 12 1PZ 0.00172 0.01981 -0.00138 0.00709 -0.04779 13 4 C 1S 0.16400 0.32437 -0.02881 0.04225 -0.06711 14 1PX 0.01289 -0.02511 -0.00929 -0.00834 0.04824 15 1PY 0.04560 0.09021 0.00085 0.00724 -0.02183 16 1PZ 0.00172 0.01979 0.00136 0.00708 -0.04778 17 5 H 1S 0.04274 0.07929 -0.00772 0.01247 -0.04103 18 6 H 1S 0.04276 0.07929 0.00764 0.01248 -0.04096 19 7 C 1S 0.36859 -0.16706 0.33434 0.06016 0.08397 20 1PX 0.02047 -0.07758 0.07758 0.04088 -0.17734 21 1PY -0.06968 0.00014 0.17622 0.29546 0.00649 22 1PZ 0.02057 -0.03349 0.04932 0.02619 -0.12621 23 8 C 1S 0.27779 0.05461 0.06796 -0.09185 0.49038 24 1PX 0.05582 -0.06934 0.03333 -0.02353 0.04161 25 1PY -0.05358 -0.01290 0.04525 0.05776 -0.11863 26 1PZ 0.05677 0.00643 0.02262 -0.00700 -0.00507 27 9 C 1S 0.27774 0.05450 -0.06810 -0.09185 0.49030 28 1PX 0.05580 -0.06937 -0.03331 -0.02348 0.04158 29 1PY 0.05366 0.01293 0.04518 -0.05778 0.11869 30 1PZ 0.05673 0.00639 -0.02263 -0.00698 -0.00514 31 10 C 1S 0.36850 -0.16744 -0.33423 0.06019 0.08396 32 1PX 0.02043 -0.07764 -0.07765 0.04113 -0.17731 33 1PY 0.06972 -0.00001 0.17612 -0.29543 -0.00663 34 1PZ 0.02054 -0.03353 -0.04927 0.02619 -0.12619 35 11 O 1S 0.47900 -0.30196 0.00010 -0.45842 -0.47561 36 1PX -0.12403 0.04805 -0.00006 0.09050 -0.01489 37 1PY -0.00003 0.00008 0.12203 0.00003 -0.00001 38 1PZ -0.08049 0.03866 -0.00001 0.06067 -0.01316 39 12 O 1S 0.21636 -0.18778 -0.54575 0.51078 -0.06534 40 1PX -0.03656 0.01665 0.07307 -0.06209 -0.02904 41 1PY 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0.15278 61 22 H 1S 0.07383 0.03189 0.02614 -0.01334 0.15282 62 23 H 1S 0.04763 0.08510 -0.01464 0.01423 -0.00941 6 7 8 9 10 O O O O O Eigenvalues -- -1.19318 -1.18302 -0.97000 -0.89294 -0.87034 1 1 C 1S -0.42149 0.24288 -0.04287 0.32080 -0.20718 2 1PX -0.02545 -0.03653 0.02530 0.01042 -0.07512 3 1PY -0.09738 -0.14489 0.02606 -0.18553 -0.21848 4 1PZ -0.00617 -0.09304 0.00686 -0.02512 -0.19212 5 2 C 1S -0.42187 -0.24228 0.04299 -0.32075 -0.20730 6 1PX -0.02534 0.03656 -0.02530 -0.01050 -0.07506 7 1PY 0.09716 -0.14503 0.02596 -0.18559 0.21842 8 1PZ -0.00604 0.09306 -0.00679 0.02520 -0.19214 9 3 C 1S -0.02501 -0.48245 0.07951 -0.05923 0.39290 10 1PX -0.12505 0.01813 -0.06529 -0.18024 0.01948 11 1PY 0.01754 0.00554 -0.00331 0.00664 0.10805 12 1PZ -0.16059 -0.02109 0.02536 -0.24538 -0.02044 13 4 C 1S -0.02423 0.48245 -0.07967 0.05908 0.39289 14 1PX -0.12508 -0.01788 0.06521 0.18018 0.01953 15 1PY -0.01752 0.00556 -0.00327 0.00666 -0.10806 16 1PZ -0.16060 0.02129 -0.02529 0.24546 -0.02034 17 5 H 1S -0.14680 0.08771 -0.01450 0.17201 -0.12011 18 6 H 1S -0.14693 -0.08750 0.01454 -0.17199 -0.12017 19 7 C 1S -0.00580 -0.03543 -0.37207 0.01308 -0.06608 20 1PX 0.02313 0.05262 0.10145 -0.00108 0.01355 21 1PY 0.00073 0.02061 0.11146 -0.00031 0.02233 22 1PZ -0.00334 0.01633 0.07077 -0.02320 0.02952 23 8 C 1S 0.00549 -0.10836 -0.32487 0.04763 -0.00363 24 1PX -0.01820 0.02363 -0.09823 -0.00510 -0.09298 25 1PY -0.00017 -0.06045 -0.17007 0.02696 0.03549 26 1PZ -0.02759 -0.02659 -0.04121 -0.02338 0.00841 27 9 C 1S 0.00564 0.10876 0.32490 -0.04755 -0.00369 28 1PX -0.01822 -0.02353 0.09836 0.00512 -0.09291 29 1PY 0.00008 -0.06032 -0.16996 0.02699 -0.03549 30 1PZ -0.02754 0.02659 0.04122 0.02332 0.00843 31 10 C 1S -0.00575 0.03552 0.37208 -0.01308 -0.06581 32 1PX 0.02303 -0.05276 -0.10156 0.00111 0.01375 33 1PY -0.00067 0.02057 0.11139 -0.00030 -0.02216 34 1PZ -0.00336 -0.01643 -0.07074 0.02313 0.02961 35 11 O 1S 0.04849 -0.00018 0.00001 0.00000 0.08953 36 1PX 0.00680 -0.00001 0.00009 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-0.00025 0.16586 -0.06818 -0.03380 -0.00682 28 1PX -0.13818 -0.04570 -0.06251 0.11596 -0.03606 29 1PY 0.01379 -0.07298 -0.01672 -0.31050 0.06628 30 1PZ 0.18070 -0.08897 0.01396 0.10230 0.02838 31 10 C 1S 0.00720 -0.09148 0.03718 -0.02476 -0.00816 32 1PX -0.19280 0.05250 0.14528 -0.24659 0.08619 33 1PY -0.03747 0.28062 0.11579 -0.01838 -0.00331 34 1PZ 0.32744 0.01769 -0.04132 -0.21104 -0.03143 35 11 O 1S 0.01143 0.00002 -0.14791 0.17888 -0.01859 36 1PX -0.24373 0.00031 -0.13060 0.18889 0.08470 37 1PY -0.00053 -0.27528 -0.00008 0.00010 0.00006 38 1PZ 0.44119 -0.00034 -0.32105 0.04293 -0.13285 39 12 O 1S -0.02878 0.19558 0.01737 0.08855 -0.01313 40 1PX -0.17664 0.26411 0.17256 -0.16773 0.07543 41 1PY 0.03926 -0.22820 0.04552 -0.34382 0.05679 42 1PZ 0.23578 0.15230 -0.01497 -0.16383 -0.03727 43 13 O 1S -0.02933 -0.19547 0.01736 0.08863 -0.01303 44 1PX -0.17744 -0.26364 0.17258 -0.16789 0.07528 45 1PY -0.03996 -0.22821 -0.04539 0.34386 -0.05649 46 1PZ 0.23530 -0.15277 -0.01501 -0.16392 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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 0.909899 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.861273 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.826742 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.826743 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.861294 Mulliken charges: 1 1 C -0.150333 2 C -0.150292 3 C -0.083483 4 C -0.083371 5 H 0.152684 6 H 0.152704 7 C 0.321109 8 C -0.206801 9 C -0.206962 10 C 0.321099 11 O -0.258667 12 O -0.265233 13 O -0.265256 14 C -0.140032 15 C -0.140051 16 H 0.090101 17 H 0.099363 18 H 0.099374 19 H 0.090101 20 H 0.138727 21 H 0.173258 22 H 0.173257 23 H 0.138706 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002351 2 C 0.002412 3 C 0.055244 4 C 0.055335 7 C 0.321109 8 C -0.033544 9 C -0.033705 10 C 0.321099 11 O -0.258667 12 O -0.265233 13 O -0.265256 14 C 0.049431 15 C 0.049424 APT charges: 1 1 C -0.150333 2 C -0.150292 3 C -0.083483 4 C -0.083371 5 H 0.152684 6 H 0.152704 7 C 0.321109 8 C -0.206801 9 C -0.206962 10 C 0.321099 11 O -0.258667 12 O -0.265233 13 O -0.265256 14 C -0.140032 15 C -0.140051 16 H 0.090101 17 H 0.099363 18 H 0.099374 19 H 0.090101 20 H 0.138727 21 H 0.173258 22 H 0.173257 23 H 0.138706 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.002351 2 C 0.002412 3 C 0.055244 4 C 0.055335 7 C 0.321109 8 C -0.033544 9 C -0.033705 10 C 0.321099 11 O -0.258667 12 O -0.265233 13 O -0.265256 14 C 0.049431 15 C 0.049424 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.8578 Y= -0.0017 Z= -1.9271 Tot= 6.1666 N-N= 4.686006677597D+02 E-N=-8.394053531024D+02 KE=-4.711656809275D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.552726 -1.375275 2 O -1.458872 -1.329388 3 O -1.441144 -1.216346 4 O -1.366464 -1.144865 5 O -1.229854 -1.107345 6 O -1.193185 -1.116095 7 O -1.183023 -1.103144 8 O -0.969999 -0.881479 9 O -0.892941 -0.838909 10 O -0.870344 -0.818078 11 O -0.832186 -0.756417 12 O -0.810475 -0.750094 13 O -0.680805 -0.643559 14 O -0.660681 -0.628242 15 O -0.648531 -0.642007 16 O -0.643656 -0.595267 17 O -0.629221 -0.596515 18 O -0.600267 -0.573465 19 O -0.585622 -0.525002 20 O -0.571621 -0.501760 21 O -0.552372 -0.517268 22 O -0.546164 -0.515941 23 O -0.540527 -0.510723 24 O -0.529757 -0.515293 25 O -0.525063 -0.510241 26 O -0.480020 -0.467951 27 O -0.472907 -0.496336 28 O -0.458322 -0.447344 29 O -0.452964 -0.426338 30 O -0.445664 -0.441758 31 O -0.429011 -0.393949 32 O -0.423339 -0.394592 33 O -0.368432 -0.388060 34 O -0.345054 -0.389240 35 V -0.035717 -0.295910 36 V -0.020139 -0.298236 37 V 0.028723 -0.261572 38 V 0.056022 -0.225887 39 V 0.068488 -0.247506 40 V 0.069142 -0.244399 41 V 0.093920 -0.254569 42 V 0.106596 -0.209073 43 V 0.114134 -0.243369 44 V 0.116291 -0.246622 45 V 0.117535 -0.282024 46 V 0.128170 -0.301959 47 V 0.134123 -0.287885 48 V 0.138214 -0.203876 49 V 0.141644 -0.218986 50 V 0.143223 -0.266461 51 V 0.146259 -0.265031 52 V 0.150752 -0.270548 53 V 0.152053 -0.239442 54 V 0.155403 -0.249335 55 V 0.158258 -0.245563 56 V 0.161966 -0.216404 57 V 0.175011 -0.214896 58 V 0.183422 -0.170992 59 V 0.191503 -0.191126 60 V 0.197716 -0.109573 61 V 0.229118 -0.078735 62 V 0.232479 -0.087472 Total kinetic energy from orbitals=-4.711656809275D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 66.338 -0.011 116.034 -0.839 0.007 72.225 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 0.000030225 0.000026010 -0.000029680 2 6 0.000004492 -0.000035993 -0.000021923 3 6 -0.000014341 -0.000013167 -0.000012584 4 6 0.000041296 0.000012280 -0.000001424 5 1 -0.000001154 0.000001638 0.000003864 6 1 -0.000001145 -0.000003419 0.000005751 7 6 0.000012076 -0.000008706 -0.000017156 8 6 -0.000023144 -0.000010640 0.000008566 9 6 0.000012842 0.000015790 0.000024604 10 6 -0.000011460 0.000002145 0.000005950 11 8 -0.000005456 -0.000014108 0.000004799 12 8 -0.000009745 0.000011541 0.000011657 13 8 -0.000006970 -0.000001046 0.000008890 14 6 -0.000003426 -0.000014640 0.000008066 15 6 -0.000024138 0.000019308 -0.000000901 16 1 0.000003461 0.000001586 0.000000612 17 1 -0.000002109 -0.000003431 -0.000000002 18 1 -0.000000774 0.000007301 -0.000001049 19 1 -0.000000154 0.000002711 -0.000003438 20 1 0.000004765 -0.000001227 0.000002545 21 1 -0.000008098 0.000012156 -0.000008345 22 1 0.000003044 -0.000004936 0.000000166 23 1 -0.000000090 -0.000001154 0.000011032 ------------------------------------------------------------------- Cartesian Forces: Max 0.000041296 RMS 0.000013035 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000042116 RMS 0.000009413 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 --- -0.06639 0.00127 0.00420 0.00818 0.00874 Eigenvalues --- 0.01083 0.01171 0.01252 0.01808 0.01833 Eigenvalues --- 0.02287 0.02373 0.02496 0.03111 0.03415 Eigenvalues --- 0.03425 0.03521 0.03707 0.03751 0.03843 Eigenvalues --- 0.03868 0.04382 0.04922 0.04969 0.05164 Eigenvalues --- 0.05804 0.07204 0.07236 0.07874 0.07963 Eigenvalues --- 0.08726 0.10413 0.11071 0.11131 0.11741 Eigenvalues --- 0.13288 0.14513 0.16723 0.17270 0.25168 Eigenvalues --- 0.30782 0.31500 0.31748 0.32145 0.33623 Eigenvalues --- 0.34560 0.35181 0.35263 0.35500 0.36199 Eigenvalues --- 0.37231 0.37824 0.38936 0.39518 0.40344 Eigenvalues --- 0.40586 0.44244 0.49741 0.53864 0.60798 Eigenvalues --- 0.67280 1.17462 1.18355 Eigenvectors required to have negative eigenvalues: R6 R9 R15 D66 D68 1 -0.57058 -0.57034 0.14526 0.13511 -0.13506 R1 R4 R2 D12 D6 1 -0.12686 0.12599 0.12594 0.11270 -0.11265 RFO step: Lambda0=8.717564774D-09 Lambda=-1.95130990D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00053773 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64044 -0.00004 0.00000 -0.00004 -0.00004 2.64040 R2 2.63251 -0.00002 0.00000 -0.00002 -0.00002 2.63249 R3 2.07988 0.00000 0.00000 0.00001 0.00001 2.07989 R4 2.63254 -0.00001 0.00000 -0.00005 -0.00005 2.63249 R5 2.07988 0.00000 0.00000 0.00002 0.00002 2.07989 R6 4.08587 -0.00002 0.00000 0.00045 0.00045 4.08632 R7 2.81675 -0.00001 0.00000 -0.00005 -0.00005 2.81670 R8 2.08317 0.00000 0.00000 0.00000 0.00000 2.08317 R9 4.08676 -0.00004 0.00000 -0.00044 -0.00044 4.08632 R10 2.81664 0.00003 0.00000 0.00005 0.00005 2.81670 R11 2.08316 0.00000 0.00000 0.00001 0.00001 2.08317 R12 2.81424 0.00000 0.00000 0.00000 0.00000 2.81424 R13 2.66252 0.00000 0.00000 0.00003 0.00003 2.66255 R14 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 R15 2.66172 -0.00003 0.00000 -0.00006 -0.00006 2.66166 R16 2.06537 0.00000 0.00000 -0.00003 -0.00003 2.06534 R17 2.81426 -0.00001 0.00000 -0.00002 -0.00002 2.81424 R18 2.06533 0.00000 0.00000 0.00000 0.00000 2.06534 R19 2.66258 -0.00001 0.00000 -0.00003 -0.00003 2.66255 R20 2.30654 -0.00001 0.00000 0.00000 0.00000 2.30654 R21 2.87804 -0.00002 0.00000 -0.00005 -0.00005 2.87799 R22 2.12107 0.00000 0.00000 0.00001 0.00001 2.12109 R23 2.12805 0.00000 0.00000 0.00000 0.00000 2.12805 R24 2.12806 0.00000 0.00000 -0.00001 -0.00001 2.12805 R25 2.12108 0.00000 0.00000 0.00001 0.00001 2.12108 A1 2.06326 0.00000 0.00000 0.00000 0.00000 2.06326 A2 2.10014 0.00000 0.00000 -0.00001 -0.00001 2.10013 A3 2.10713 0.00000 0.00000 0.00003 0.00003 2.10716 A4 2.06323 0.00001 0.00000 0.00004 0.00004 2.06326 A5 2.10018 -0.00001 0.00000 -0.00006 -0.00006 2.10013 A6 2.10714 0.00000 0.00000 0.00003 0.00003 2.10716 A7 1.68904 -0.00003 0.00000 -0.00043 -0.00043 1.68861 A8 2.09289 0.00000 0.00000 0.00014 0.00014 2.09303 A9 2.09396 0.00000 0.00000 -0.00004 -0.00004 2.09392 A10 1.65512 0.00002 0.00000 0.00008 0.00008 1.65520 A11 1.71108 0.00000 0.00000 0.00002 0.00002 1.71110 A12 2.02904 0.00000 0.00000 0.00003 0.00003 2.02907 A13 1.68885 -0.00002 0.00000 -0.00024 -0.00024 1.68861 A14 2.09302 0.00000 0.00000 0.00000 0.00000 2.09302 A15 2.09401 0.00000 0.00000 -0.00009 -0.00009 2.09392 A16 1.65495 0.00002 0.00000 0.00026 0.00026 1.65520 A17 1.71097 0.00000 0.00000 0.00013 0.00013 1.71110 A18 2.02903 0.00000 0.00000 0.00004 0.00004 2.02907 A19 1.90272 0.00000 0.00000 0.00000 0.00000 1.90272 A20 2.35202 0.00000 0.00000 0.00001 0.00001 2.35203 A21 2.02841 0.00000 0.00000 -0.00002 -0.00002 2.02839 A22 1.74581 -0.00001 0.00000 -0.00009 -0.00009 1.74572 A23 1.87774 0.00000 0.00000 -0.00016 -0.00016 1.87757 A24 1.54670 0.00001 0.00000 0.00001 0.00001 1.54671 A25 1.86751 0.00000 0.00000 -0.00003 -0.00003 1.86748 A26 2.10319 0.00001 0.00000 0.00010 0.00010 2.10329 A27 2.20165 0.00000 0.00000 0.00005 0.00005 2.20170 A28 1.87739 0.00001 0.00000 0.00018 0.00018 1.87757 A29 1.74659 -0.00003 0.00000 -0.00087 -0.00087 1.74572 A30 1.54644 0.00001 0.00000 0.00027 0.00027 1.54671 A31 1.86742 0.00001 0.00000 0.00006 0.00006 1.86748 A32 2.20187 -0.00001 0.00000 -0.00016 -0.00016 2.20170 A33 2.10301 0.00001 0.00000 0.00028 0.00028 2.10329 A34 1.90275 0.00000 0.00000 -0.00003 -0.00003 1.90272 A35 2.35199 0.00000 0.00000 0.00004 0.00004 2.35203 A36 2.02840 0.00000 0.00000 -0.00001 -0.00001 2.02839 A37 1.88434 -0.00001 0.00000 0.00000 0.00000 1.88433 A38 1.98197 -0.00001 0.00000 0.00003 0.00003 1.98199 A39 1.92138 0.00000 0.00000 -0.00008 -0.00008 1.92130 A40 1.87543 0.00000 0.00000 0.00004 0.00004 1.87546 A41 1.91888 0.00000 0.00000 0.00002 0.00002 1.91890 A42 1.90379 0.00000 0.00000 -0.00002 -0.00002 1.90377 A43 1.85769 0.00000 0.00000 0.00001 0.00001 1.85771 A44 1.98200 0.00000 0.00000 0.00000 0.00000 1.98199 A45 1.87543 0.00001 0.00000 0.00003 0.00003 1.87546 A46 1.92132 0.00000 0.00000 -0.00002 -0.00002 1.92130 A47 1.90380 0.00000 0.00000 -0.00003 -0.00003 1.90377 A48 1.91892 0.00000 0.00000 -0.00002 -0.00002 1.91890 A49 1.85766 0.00000 0.00000 0.00005 0.00005 1.85771 D1 0.00020 0.00000 0.00000 -0.00020 -0.00020 0.00000 D2 -2.97251 -0.00001 0.00000 -0.00022 -0.00022 -2.97273 D3 2.97280 0.00001 0.00000 -0.00007 -0.00007 2.97273 D4 0.00009 0.00000 0.00000 -0.00009 -0.00009 0.00000 D5 1.14953 0.00002 0.00000 0.00033 0.00033 1.14986 D6 -0.58795 0.00001 0.00000 0.00018 0.00018 -0.58778 D7 2.95327 0.00000 0.00000 0.00031 0.00031 2.95357 D8 -1.82236 0.00001 0.00000 0.00020 0.00020 -1.82216 D9 2.72334 0.00000 0.00000 0.00005 0.00005 2.72339 D10 -0.01863 0.00000 0.00000 0.00018 0.00018 -0.01845 D11 -1.14980 -0.00001 0.00000 -0.00007 -0.00007 -1.14986 D12 0.58798 0.00000 0.00000 -0.00020 -0.00020 0.58778 D13 -2.95377 0.00001 0.00000 0.00019 0.00019 -2.95357 D14 1.82221 -0.00001 0.00000 -0.00005 -0.00005 1.82216 D15 -2.72320 0.00000 0.00000 -0.00019 -0.00019 -2.72339 D16 0.01824 0.00001 0.00000 0.00021 0.00021 0.01845 D17 -0.94361 0.00001 0.00000 0.00062 0.00062 -0.94299 D18 1.00352 0.00000 0.00000 0.00050 0.00050 1.00402 D19 -3.05117 0.00000 0.00000 0.00053 0.00053 -3.05064 D20 -3.05428 0.00001 0.00000 0.00054 0.00054 -3.05374 D21 -1.10715 0.00000 0.00000 0.00042 0.00042 -1.10674 D22 1.12134 0.00000 0.00000 0.00044 0.00044 1.12178 D23 1.17979 0.00000 0.00000 0.00049 0.00049 1.18027 D24 3.12692 0.00000 0.00000 0.00036 0.00036 3.12728 D25 -0.92778 0.00000 0.00000 0.00039 0.00039 -0.92739 D26 -0.56286 0.00001 0.00000 0.00065 0.00065 -0.56220 D27 -2.72281 0.00001 0.00000 0.00067 0.00067 -2.72214 D28 1.54417 0.00000 0.00000 0.00067 0.00067 1.54484 D29 1.19423 -0.00001 0.00000 0.00022 0.00022 1.19446 D30 -0.96572 -0.00001 0.00000 0.00024 0.00024 -0.96548 D31 -2.98192 -0.00001 0.00000 0.00024 0.00024 -2.98168 D32 2.96450 0.00000 0.00000 0.00029 0.00029 2.96480 D33 0.80455 0.00000 0.00000 0.00031 0.00031 0.80486 D34 -1.21165 0.00000 0.00000 0.00031 0.00031 -1.21134 D35 -1.00427 -0.00001 0.00000 0.00024 0.00024 -1.00402 D36 0.94298 -0.00001 0.00000 0.00000 0.00000 0.94299 D37 3.05037 0.00000 0.00000 0.00027 0.00027 3.05064 D38 1.10649 0.00000 0.00000 0.00025 0.00025 1.10674 D39 3.05373 0.00000 0.00000 0.00001 0.00001 3.05374 D40 -1.12206 0.00000 0.00000 0.00028 0.00028 -1.12178 D41 -3.12765 0.00000 0.00000 0.00037 0.00037 -3.12728 D42 -1.18040 0.00000 0.00000 0.00013 0.00013 -1.18027 D43 0.92699 0.00001 0.00000 0.00040 0.00040 0.92739 D44 0.56191 0.00000 0.00000 0.00029 0.00029 0.56220 D45 -1.54515 0.00000 0.00000 0.00030 0.00030 -1.54484 D46 2.72190 -0.00001 0.00000 0.00024 0.00024 2.72214 D47 -1.19487 0.00001 0.00000 0.00042 0.00042 -1.19446 D48 2.98125 0.00001 0.00000 0.00043 0.00043 2.98168 D49 0.96511 0.00001 0.00000 0.00037 0.00037 0.96548 D50 -2.96493 0.00000 0.00000 0.00013 0.00013 -2.96480 D51 1.21119 0.00000 0.00000 0.00015 0.00015 1.21134 D52 -0.80495 -0.00001 0.00000 0.00009 0.00009 -0.80486 D53 1.94958 -0.00002 0.00000 -0.00037 -0.00037 1.94921 D54 -0.00552 -0.00001 0.00000 -0.00014 -0.00014 -0.00566 D55 -2.68697 -0.00001 0.00000 -0.00039 -0.00039 -2.68735 D56 -1.20245 0.00000 0.00000 -0.00009 -0.00009 -1.20254 D57 3.12564 0.00001 0.00000 0.00014 0.00014 3.12578 D58 0.44419 0.00001 0.00000 -0.00011 -0.00011 0.44409 D59 0.00924 0.00000 0.00000 -0.00003 -0.00003 0.00921 D60 -3.12409 -0.00001 0.00000 -0.00026 -0.00026 -3.12435 D61 0.00045 0.00000 0.00000 -0.00045 -0.00045 0.00000 D62 -1.86309 0.00002 0.00000 0.00043 0.00043 -1.86265 D63 1.77230 0.00000 0.00000 -0.00002 -0.00002 1.77228 D64 1.86329 -0.00002 0.00000 -0.00064 -0.00064 1.86265 D65 -0.00025 0.00001 0.00000 0.00025 0.00025 0.00000 D66 -2.64804 -0.00001 0.00000 -0.00020 -0.00020 -2.64825 D67 -1.77192 -0.00001 0.00000 -0.00036 -0.00036 -1.77228 D68 2.64773 0.00001 0.00000 0.00052 0.00052 2.64825 D69 -0.00007 0.00000 0.00000 0.00007 0.00007 0.00000 D70 -1.94907 0.00000 0.00000 -0.00014 -0.00014 -1.94921 D71 1.20307 -0.00001 0.00000 -0.00053 -0.00053 1.20254 D72 0.00594 -0.00001 0.00000 -0.00028 -0.00028 0.00566 D73 -3.12511 -0.00001 0.00000 -0.00066 -0.00066 -3.12578 D74 2.68735 0.00000 0.00000 0.00000 0.00000 2.68735 D75 -0.44370 0.00000 0.00000 -0.00038 -0.00038 -0.44409 D76 -0.00940 0.00000 0.00000 0.00019 0.00019 -0.00921 D77 3.12385 0.00000 0.00000 0.00049 0.00049 3.12435 D78 0.00065 0.00000 0.00000 -0.00065 -0.00065 0.00000 D79 2.09167 0.00000 0.00000 -0.00064 -0.00064 2.09103 D80 -2.16064 0.00000 0.00000 -0.00061 -0.00061 -2.16125 D81 2.16197 0.00000 0.00000 -0.00072 -0.00072 2.16125 D82 -2.03020 0.00000 0.00000 -0.00071 -0.00071 -2.03091 D83 0.00068 0.00000 0.00000 -0.00068 -0.00068 0.00000 D84 -2.09033 0.00000 0.00000 -0.00070 -0.00070 -2.09103 D85 0.00069 0.00000 0.00000 -0.00069 -0.00069 0.00000 D86 2.03157 0.00000 0.00000 -0.00066 -0.00066 2.03091 Item Value Threshold Converged? Maximum Force 0.000042 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.002609 0.001800 NO RMS Displacement 0.000538 0.001200 YES Predicted change in Energy=-9.320671D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.846622 -0.698742 1.435917 2 6 0 -0.846745 0.698500 1.435909 3 6 0 -1.303805 1.357092 0.296634 4 6 0 -1.303566 -1.357426 0.296649 5 1 0 -0.349739 -1.254462 2.245652 6 1 0 -0.349959 1.254317 2.245638 7 6 0 1.466842 1.139688 -0.242656 8 6 0 0.277469 0.704208 -1.025953 9 6 0 0.277592 -0.704281 -1.025945 10 6 0 1.467041 -1.139544 -0.242642 11 8 0 2.154714 0.000135 0.219321 12 8 0 1.949540 -2.219455 0.058645 13 8 0 1.949153 2.219686 0.058618 14 6 0 -2.401751 0.761215 -0.516464 15 6 0 -2.401617 -0.761751 -0.516455 16 1 0 -2.352252 1.144089 -1.570411 17 1 0 -3.376501 1.129213 -0.089171 18 1 0 -3.376303 -1.129915 -0.089157 19 1 0 -2.352053 -1.144628 -1.570398 20 1 0 -1.153782 2.444123 0.191433 21 1 0 -0.141646 -1.349017 -1.802507 22 1 0 -0.141882 1.348863 -1.802522 23 1 0 -1.153354 -2.444432 0.191460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397242 0.000000 3 C 2.394459 1.393052 0.000000 4 C 1.393052 2.394459 2.714518 0.000000 5 H 1.100631 2.171811 3.395457 2.172326 0.000000 6 H 2.171811 1.100631 2.172326 3.395457 2.508779 7 C 3.398462 2.892216 2.831003 3.768500 3.901743 8 C 3.048386 2.706411 2.162388 2.915354 3.864347 9 C 2.706410 3.048386 2.915354 2.162387 3.376328 10 C 2.892214 3.398462 3.768500 2.831002 3.083099 11 O 3.313088 3.313089 3.716001 3.716000 3.457212 12 O 3.468136 4.269722 4.840720 3.373787 3.316759 13 O 4.269723 3.468138 3.373789 4.840720 4.705075 14 C 2.891658 2.496745 1.490531 2.521071 3.987855 15 C 2.496745 2.891658 2.521071 1.490531 3.475947 16 H 3.834183 3.391617 2.151853 3.292907 4.932084 17 H 3.473845 2.985138 2.120576 3.260259 4.504952 18 H 2.985137 3.473844 3.260259 2.120576 3.824517 19 H 3.391617 3.834183 3.292907 2.151853 4.310866 20 H 3.394213 2.165685 1.102366 3.805953 4.306487 21 H 3.377461 3.895746 3.616633 2.399289 4.054607 22 H 3.895745 3.377461 2.399289 3.616632 4.817491 23 H 2.165685 3.394213 3.805953 1.102366 2.506298 6 7 8 9 10 6 H 0.000000 7 C 3.083101 0.000000 8 C 3.376329 1.489229 0.000000 9 C 3.864348 2.329823 1.408489 0.000000 10 C 3.901743 2.279232 2.329823 1.489229 0.000000 11 O 3.457213 1.408961 2.360185 2.360185 1.408961 12 O 4.705074 3.406995 3.538358 2.503497 1.220568 13 O 3.316762 1.220568 2.503497 3.538358 3.406995 14 C 3.475947 3.896694 2.727829 3.096147 4.319191 15 C 3.987855 4.319191 3.096148 2.727828 3.896693 16 H 4.310866 4.043320 2.721280 3.260215 4.643808 17 H 3.824518 4.845785 3.796010 4.194239 5.350767 18 H 4.504951 5.350767 4.194239 3.796009 4.845784 19 H 4.932084 4.643808 3.260215 2.721281 4.043320 20 H 2.506298 2.959333 2.560823 3.666509 4.460919 21 H 4.817492 3.348734 2.234822 1.092929 2.250540 22 H 4.054607 2.250540 1.092929 2.234822 3.348735 23 H 4.306487 4.460919 3.666509 2.560822 2.959332 11 12 13 14 15 11 O 0.000000 12 O 2.234835 0.000000 13 O 2.234835 4.439141 0.000000 14 C 4.677819 5.305551 4.624740 0.000000 15 C 4.677819 4.624739 5.305552 1.522966 0.000000 16 H 4.982421 5.698480 4.723636 1.122430 2.178414 17 H 5.653700 6.293023 5.438158 1.126117 2.169957 18 H 5.653699 5.438156 6.293023 2.169957 1.126117 19 H 4.982421 4.723635 5.698480 2.178414 1.122430 20 H 4.113393 5.603320 3.113875 2.211498 3.512239 21 H 3.343840 2.931656 4.535512 3.348890 2.665761 22 H 3.343841 4.535513 2.931656 2.665761 3.348890 23 H 4.113392 3.113873 5.603320 3.512239 2.211498 16 17 18 19 20 16 H 0.000000 17 H 1.800939 0.000000 18 H 2.900670 2.259128 0.000000 19 H 2.288718 2.900670 1.800939 0.000000 20 H 2.496100 2.597730 4.218065 4.173612 0.000000 21 H 3.340094 4.420570 3.666958 2.231938 4.403195 22 H 2.231938 3.666957 4.420569 3.340095 2.489858 23 H 4.173612 4.218065 2.597730 2.496100 4.888555 21 22 23 21 H 0.000000 22 H 2.697880 0.000000 23 H 2.489858 4.403195 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.846098 -0.698621 1.436053 2 6 0 -0.846098 0.698621 1.436054 3 6 0 -1.303470 1.357259 0.296931 4 6 0 -1.303470 -1.357259 0.296930 5 1 0 -0.349000 -1.254390 2.245623 6 1 0 -0.349000 1.254389 2.245625 7 6 0 1.466982 1.139616 -0.243261 8 6 0 0.277317 0.704245 -1.026174 9 6 0 0.277316 -0.704244 -1.026174 10 6 0 1.466981 -1.139616 -0.243261 11 8 0 2.154904 0.000000 0.218486 12 8 0 1.949484 -2.219571 0.057863 13 8 0 1.949485 2.219570 0.057863 14 6 0 -2.401733 0.761483 -0.515813 15 6 0 -2.401733 -0.761483 -0.515813 16 1 0 -2.352544 1.144359 -1.569775 17 1 0 -3.376312 1.129564 -0.088201 18 1 0 -3.376311 -1.129564 -0.088201 19 1 0 -2.352544 -1.144358 -1.569775 20 1 0 -1.153387 2.444278 0.191688 21 1 0 -0.142231 -1.348939 -1.802604 22 1 0 -0.142231 1.348941 -1.802603 23 1 0 -1.153387 -2.444277 0.191686 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578007 0.8580963 0.6509525 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6221297013 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\diels alder 2\da_ts_endo_freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000007 -0.000107 0.000081 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.515048024844E-01 A.U. after 11 cycles NFock= 10 Conv=0.85D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000028 0.000000039 0.000000033 2 6 0.000000001 -0.000000038 0.000000014 3 6 0.000000030 0.000000015 -0.000000022 4 6 -0.000000037 -0.000000016 -0.000000004 5 1 0.000000000 -0.000000003 0.000000000 6 1 -0.000000002 0.000000000 0.000000002 7 6 0.000000011 -0.000000009 0.000000003 8 6 -0.000000020 0.000000018 0.000000017 9 6 0.000000017 -0.000000011 -0.000000021 10 6 0.000000005 0.000000005 -0.000000016 11 8 0.000000016 0.000000016 -0.000000004 12 8 0.000000023 -0.000000022 -0.000000002 13 8 0.000000005 0.000000014 0.000000002 14 6 -0.000000021 0.000000005 -0.000000001 15 6 -0.000000008 -0.000000004 0.000000000 16 1 0.000000001 0.000000000 -0.000000001 17 1 -0.000000002 -0.000000003 -0.000000002 18 1 0.000000000 0.000000000 0.000000001 19 1 -0.000000002 0.000000001 -0.000000001 20 1 -0.000000005 0.000000004 0.000000003 21 1 0.000000002 -0.000000005 0.000000004 22 1 0.000000008 0.000000000 -0.000000010 23 1 0.000000005 -0.000000006 0.000000005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000039 RMS 0.000000014 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000058 RMS 0.000000010 Search for a saddle point. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.06639 0.00127 0.00420 0.00818 0.00874 Eigenvalues --- 0.01083 0.01171 0.01252 0.01808 0.01833 Eigenvalues --- 0.02287 0.02374 0.02496 0.03111 0.03415 Eigenvalues --- 0.03425 0.03521 0.03707 0.03751 0.03843 Eigenvalues --- 0.03868 0.04382 0.04922 0.04969 0.05165 Eigenvalues --- 0.05805 0.07204 0.07236 0.07874 0.07963 Eigenvalues --- 0.08726 0.10413 0.11071 0.11131 0.11741 Eigenvalues --- 0.13288 0.14513 0.16723 0.17270 0.25168 Eigenvalues --- 0.30782 0.31500 0.31748 0.32145 0.33623 Eigenvalues --- 0.34560 0.35181 0.35263 0.35500 0.36199 Eigenvalues --- 0.37231 0.37824 0.38936 0.39518 0.40344 Eigenvalues --- 0.40586 0.44244 0.49741 0.53864 0.60798 Eigenvalues --- 0.67280 1.17462 1.18355 Eigenvectors required to have negative eigenvalues: R6 R9 R15 D66 D68 1 -0.57058 -0.57034 0.14526 0.13510 -0.13507 R1 R4 R2 D12 D6 1 -0.12687 0.12597 0.12594 0.11272 -0.11265 RFO step: Lambda0=2.338407246D-15 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64040 0.00000 0.00000 0.00000 0.00000 2.64040 R2 2.63249 0.00000 0.00000 0.00000 0.00000 2.63249 R3 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R4 2.63249 0.00000 0.00000 0.00000 0.00000 2.63249 R5 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R6 4.08632 0.00000 0.00000 0.00000 0.00000 4.08632 R7 2.81670 0.00000 0.00000 0.00000 0.00000 2.81670 R8 2.08317 0.00000 0.00000 0.00000 0.00000 2.08317 R9 4.08632 0.00000 0.00000 0.00000 0.00000 4.08632 R10 2.81670 0.00000 0.00000 0.00000 0.00000 2.81670 R11 2.08317 0.00000 0.00000 0.00000 0.00000 2.08317 R12 2.81424 0.00000 0.00000 0.00000 0.00000 2.81424 R13 2.66255 0.00000 0.00000 0.00000 0.00000 2.66255 R14 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 R15 2.66166 0.00000 0.00000 0.00000 0.00000 2.66166 R16 2.06534 0.00000 0.00000 0.00000 0.00000 2.06534 R17 2.81424 0.00000 0.00000 0.00000 0.00000 2.81424 R18 2.06534 0.00000 0.00000 0.00000 0.00000 2.06534 R19 2.66255 0.00000 0.00000 0.00000 0.00000 2.66255 R20 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 R21 2.87799 0.00000 0.00000 0.00000 0.00000 2.87799 R22 2.12109 0.00000 0.00000 0.00000 0.00000 2.12108 R23 2.12805 0.00000 0.00000 0.00000 0.00000 2.12805 R24 2.12805 0.00000 0.00000 0.00000 0.00000 2.12805 R25 2.12108 0.00000 0.00000 0.00000 0.00000 2.12108 A1 2.06326 0.00000 0.00000 0.00000 0.00000 2.06326 A2 2.10013 0.00000 0.00000 0.00000 0.00000 2.10013 A3 2.10716 0.00000 0.00000 0.00000 0.00000 2.10716 A4 2.06326 0.00000 0.00000 0.00000 0.00000 2.06326 A5 2.10013 0.00000 0.00000 0.00000 0.00000 2.10013 A6 2.10716 0.00000 0.00000 0.00000 0.00000 2.10716 A7 1.68861 0.00000 0.00000 0.00000 0.00000 1.68861 A8 2.09303 0.00000 0.00000 0.00000 0.00000 2.09302 A9 2.09392 0.00000 0.00000 0.00000 0.00000 2.09392 A10 1.65520 0.00000 0.00000 0.00000 0.00000 1.65520 A11 1.71110 0.00000 0.00000 0.00000 0.00000 1.71110 A12 2.02907 0.00000 0.00000 0.00000 0.00000 2.02907 A13 1.68861 0.00000 0.00000 0.00000 0.00000 1.68861 A14 2.09302 0.00000 0.00000 0.00000 0.00000 2.09302 A15 2.09392 0.00000 0.00000 0.00000 0.00000 2.09392 A16 1.65520 0.00000 0.00000 0.00000 0.00000 1.65520 A17 1.71110 0.00000 0.00000 0.00000 0.00000 1.71110 A18 2.02907 0.00000 0.00000 0.00000 0.00000 2.02907 A19 1.90272 0.00000 0.00000 0.00000 0.00000 1.90272 A20 2.35203 0.00000 0.00000 0.00000 0.00000 2.35203 A21 2.02839 0.00000 0.00000 0.00000 0.00000 2.02839 A22 1.74572 0.00000 0.00000 0.00000 0.00000 1.74572 A23 1.87757 0.00000 0.00000 0.00000 0.00000 1.87757 A24 1.54671 0.00000 0.00000 0.00000 0.00000 1.54671 A25 1.86748 0.00000 0.00000 0.00000 0.00000 1.86748 A26 2.10329 0.00000 0.00000 0.00000 0.00000 2.10329 A27 2.20170 0.00000 0.00000 0.00000 0.00000 2.20170 A28 1.87757 0.00000 0.00000 0.00000 0.00000 1.87757 A29 1.74572 0.00000 0.00000 0.00000 0.00000 1.74572 A30 1.54671 0.00000 0.00000 0.00000 0.00000 1.54671 A31 1.86748 0.00000 0.00000 0.00000 0.00000 1.86748 A32 2.20170 0.00000 0.00000 0.00000 0.00000 2.20170 A33 2.10329 0.00000 0.00000 0.00000 0.00000 2.10329 A34 1.90272 0.00000 0.00000 0.00000 0.00000 1.90272 A35 2.35203 0.00000 0.00000 0.00000 0.00000 2.35203 A36 2.02839 0.00000 0.00000 0.00000 0.00000 2.02839 A37 1.88433 0.00000 0.00000 0.00000 0.00000 1.88433 A38 1.98199 0.00000 0.00000 0.00000 0.00000 1.98199 A39 1.92130 0.00000 0.00000 0.00000 0.00000 1.92130 A40 1.87546 0.00000 0.00000 0.00000 0.00000 1.87546 A41 1.91890 0.00000 0.00000 0.00000 0.00000 1.91890 A42 1.90377 0.00000 0.00000 0.00000 0.00000 1.90377 A43 1.85771 0.00000 0.00000 0.00000 0.00000 1.85771 A44 1.98199 0.00000 0.00000 0.00000 0.00000 1.98199 A45 1.87546 0.00000 0.00000 0.00000 0.00000 1.87546 A46 1.92130 0.00000 0.00000 0.00000 0.00000 1.92130 A47 1.90377 0.00000 0.00000 0.00000 0.00000 1.90377 A48 1.91890 0.00000 0.00000 0.00000 0.00000 1.91890 A49 1.85771 0.00000 0.00000 0.00000 0.00000 1.85771 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -2.97273 0.00000 0.00000 0.00000 0.00000 -2.97273 D3 2.97273 0.00000 0.00000 0.00000 0.00000 2.97273 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 1.14986 0.00000 0.00000 0.00000 0.00000 1.14986 D6 -0.58778 0.00000 0.00000 0.00000 0.00000 -0.58778 D7 2.95357 0.00000 0.00000 0.00000 0.00000 2.95357 D8 -1.82216 0.00000 0.00000 0.00000 0.00000 -1.82216 D9 2.72339 0.00000 0.00000 0.00000 0.00000 2.72339 D10 -0.01845 0.00000 0.00000 0.00000 0.00000 -0.01845 D11 -1.14986 0.00000 0.00000 0.00000 0.00000 -1.14986 D12 0.58778 0.00000 0.00000 0.00000 0.00000 0.58778 D13 -2.95357 0.00000 0.00000 0.00000 0.00000 -2.95357 D14 1.82216 0.00000 0.00000 0.00000 0.00000 1.82216 D15 -2.72339 0.00000 0.00000 0.00000 0.00000 -2.72339 D16 0.01845 0.00000 0.00000 0.00000 0.00000 0.01845 D17 -0.94299 0.00000 0.00000 0.00000 0.00000 -0.94299 D18 1.00402 0.00000 0.00000 0.00000 0.00000 1.00402 D19 -3.05064 0.00000 0.00000 0.00000 0.00000 -3.05064 D20 -3.05374 0.00000 0.00000 0.00000 0.00000 -3.05374 D21 -1.10674 0.00000 0.00000 0.00000 0.00000 -1.10674 D22 1.12178 0.00000 0.00000 0.00000 0.00000 1.12178 D23 1.18027 0.00000 0.00000 0.00000 0.00000 1.18027 D24 3.12728 0.00000 0.00000 0.00000 0.00000 3.12728 D25 -0.92739 0.00000 0.00000 0.00000 0.00000 -0.92739 D26 -0.56220 0.00000 0.00000 0.00000 0.00000 -0.56220 D27 -2.72214 0.00000 0.00000 0.00000 0.00000 -2.72214 D28 1.54484 0.00000 0.00000 0.00000 0.00000 1.54484 D29 1.19446 0.00000 0.00000 0.00000 0.00000 1.19446 D30 -0.96548 0.00000 0.00000 0.00000 0.00000 -0.96548 D31 -2.98168 0.00000 0.00000 0.00000 0.00000 -2.98168 D32 2.96480 0.00000 0.00000 0.00000 0.00000 2.96480 D33 0.80486 0.00000 0.00000 0.00000 0.00000 0.80486 D34 -1.21134 0.00000 0.00000 0.00000 0.00000 -1.21134 D35 -1.00402 0.00000 0.00000 0.00000 0.00000 -1.00402 D36 0.94299 0.00000 0.00000 0.00000 0.00000 0.94299 D37 3.05064 0.00000 0.00000 0.00000 0.00000 3.05064 D38 1.10674 0.00000 0.00000 0.00000 0.00000 1.10674 D39 3.05374 0.00000 0.00000 0.00000 0.00000 3.05374 D40 -1.12178 0.00000 0.00000 0.00000 0.00000 -1.12178 D41 -3.12728 0.00000 0.00000 0.00000 0.00000 -3.12728 D42 -1.18027 0.00000 0.00000 0.00000 0.00000 -1.18027 D43 0.92739 0.00000 0.00000 0.00000 0.00000 0.92739 D44 0.56220 0.00000 0.00000 0.00000 0.00000 0.56220 D45 -1.54484 0.00000 0.00000 0.00000 0.00000 -1.54484 D46 2.72214 0.00000 0.00000 0.00000 0.00000 2.72214 D47 -1.19446 0.00000 0.00000 0.00000 0.00000 -1.19446 D48 2.98168 0.00000 0.00000 0.00000 0.00000 2.98168 D49 0.96548 0.00000 0.00000 0.00000 0.00000 0.96548 D50 -2.96480 0.00000 0.00000 0.00000 0.00000 -2.96480 D51 1.21134 0.00000 0.00000 0.00000 0.00000 1.21134 D52 -0.80486 0.00000 0.00000 0.00000 0.00000 -0.80486 D53 1.94921 0.00000 0.00000 0.00000 0.00000 1.94921 D54 -0.00566 0.00000 0.00000 0.00000 0.00000 -0.00566 D55 -2.68735 0.00000 0.00000 0.00000 0.00000 -2.68735 D56 -1.20254 0.00000 0.00000 0.00000 0.00000 -1.20254 D57 3.12578 0.00000 0.00000 0.00000 0.00000 3.12578 D58 0.44409 0.00000 0.00000 0.00000 0.00000 0.44409 D59 0.00921 0.00000 0.00000 0.00000 0.00000 0.00921 D60 -3.12435 0.00000 0.00000 0.00000 0.00000 -3.12435 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 -1.86265 0.00000 0.00000 0.00000 0.00000 -1.86265 D63 1.77228 0.00000 0.00000 0.00000 0.00000 1.77228 D64 1.86265 0.00000 0.00000 0.00000 0.00000 1.86265 D65 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D66 -2.64825 0.00000 0.00000 0.00000 0.00000 -2.64825 D67 -1.77228 0.00000 0.00000 0.00000 0.00000 -1.77228 D68 2.64825 0.00000 0.00000 0.00000 0.00000 2.64825 D69 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D70 -1.94921 0.00000 0.00000 0.00000 0.00000 -1.94921 D71 1.20254 0.00000 0.00000 0.00000 0.00000 1.20254 D72 0.00566 0.00000 0.00000 0.00000 0.00000 0.00566 D73 -3.12578 0.00000 0.00000 0.00000 0.00000 -3.12578 D74 2.68735 0.00000 0.00000 0.00000 0.00000 2.68735 D75 -0.44409 0.00000 0.00000 0.00000 0.00000 -0.44409 D76 -0.00921 0.00000 0.00000 0.00000 0.00000 -0.00921 D77 3.12435 0.00000 0.00000 0.00000 0.00000 3.12435 D78 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D79 2.09103 0.00000 0.00000 0.00000 0.00000 2.09103 D80 -2.16125 0.00000 0.00000 0.00000 0.00000 -2.16125 D81 2.16125 0.00000 0.00000 0.00000 0.00000 2.16125 D82 -2.03091 0.00000 0.00000 0.00000 0.00000 -2.03091 D83 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D84 -2.09103 0.00000 0.00000 0.00000 0.00000 -2.09103 D85 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D86 2.03091 0.00000 0.00000 0.00000 0.00000 2.03091 Item Value Threshold Converged? Maximum Force 0.000000 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000003 0.001800 YES RMS Displacement 0.000001 0.001200 YES Predicted change in Energy=-1.572485D-13 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3972 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3931 -DE/DX = 0.0 ! ! R3 R(1,5) 1.1006 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3931 -DE/DX = 0.0 ! ! R5 R(2,6) 1.1006 -DE/DX = 0.0 ! ! R6 R(3,8) 2.1624 -DE/DX = 0.0 ! ! R7 R(3,14) 1.4905 -DE/DX = 0.0 ! ! R8 R(3,20) 1.1024 -DE/DX = 0.0 ! ! R9 R(4,9) 2.1624 -DE/DX = 0.0 ! ! R10 R(4,15) 1.4905 -DE/DX = 0.0 ! ! R11 R(4,23) 1.1024 -DE/DX = 0.0 ! ! R12 R(7,8) 1.4892 -DE/DX = 0.0 ! ! R13 R(7,11) 1.409 -DE/DX = 0.0 ! ! R14 R(7,13) 1.2206 -DE/DX = 0.0 ! ! R15 R(8,9) 1.4085 -DE/DX = 0.0 ! ! R16 R(8,22) 1.0929 -DE/DX = 0.0 ! ! R17 R(9,10) 1.4892 -DE/DX = 0.0 ! ! R18 R(9,21) 1.0929 -DE/DX = 0.0 ! ! R19 R(10,11) 1.409 -DE/DX = 0.0 ! ! R20 R(10,12) 1.2206 -DE/DX = 0.0 ! ! R21 R(14,15) 1.523 -DE/DX = 0.0 ! ! R22 R(14,16) 1.1224 -DE/DX = 0.0 ! ! R23 R(14,17) 1.1261 -DE/DX = 0.0 ! ! R24 R(15,18) 1.1261 -DE/DX = 0.0 ! ! R25 R(15,19) 1.1224 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.2163 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.3283 -DE/DX = 0.0 ! ! A3 A(4,1,5) 120.7315 -DE/DX = 0.0 ! ! A4 A(1,2,3) 118.2163 -DE/DX = 0.0 ! ! A5 A(1,2,6) 120.3283 -DE/DX = 0.0 ! ! A6 A(3,2,6) 120.7315 -DE/DX = 0.0 ! ! A7 A(2,3,8) 96.7502 -DE/DX = 0.0 ! ! A8 A(2,3,14) 119.9215 -DE/DX = 0.0 ! ! A9 A(2,3,20) 119.9727 -DE/DX = 0.0 ! ! A10 A(8,3,14) 94.836 -DE/DX = 0.0 ! ! A11 A(8,3,20) 98.0385 -DE/DX = 0.0 ! ! A12 A(14,3,20) 116.2572 -DE/DX = 0.0 ! ! A13 A(1,4,9) 96.7502 -DE/DX = 0.0 ! ! A14 A(1,4,15) 119.9215 -DE/DX = 0.0 ! ! A15 A(1,4,23) 119.9727 -DE/DX = 0.0 ! ! A16 A(9,4,15) 94.8361 -DE/DX = 0.0 ! ! A17 A(9,4,23) 98.0385 -DE/DX = 0.0 ! ! A18 A(15,4,23) 116.2572 -DE/DX = 0.0 ! ! A19 A(8,7,11) 109.0179 -DE/DX = 0.0 ! ! A20 A(8,7,13) 134.7616 -DE/DX = 0.0 ! ! A21 A(11,7,13) 116.2183 -DE/DX = 0.0 ! ! A22 A(3,8,7) 100.0222 -DE/DX = 0.0 ! ! A23 A(3,8,9) 107.577 -DE/DX = 0.0 ! ! A24 A(3,8,22) 88.6201 -DE/DX = 0.0 ! ! A25 A(7,8,9) 106.9985 -DE/DX = 0.0 ! ! A26 A(7,8,22) 120.5096 -DE/DX = 0.0 ! ! A27 A(9,8,22) 126.1484 -DE/DX = 0.0 ! ! A28 A(4,9,8) 107.577 -DE/DX = 0.0 ! ! A29 A(4,9,10) 100.0222 -DE/DX = 0.0 ! ! A30 A(4,9,21) 88.6201 -DE/DX = 0.0 ! ! A31 A(8,9,10) 106.9985 -DE/DX = 0.0 ! ! A32 A(8,9,21) 126.1484 -DE/DX = 0.0 ! ! A33 A(10,9,21) 120.5096 -DE/DX = 0.0 ! ! A34 A(9,10,11) 109.0179 -DE/DX = 0.0 ! ! A35 A(9,10,12) 134.7616 -DE/DX = 0.0 ! ! A36 A(11,10,12) 116.2183 -DE/DX = 0.0 ! ! A37 A(7,11,10) 107.9643 -DE/DX = 0.0 ! ! A38 A(3,14,15) 113.5599 -DE/DX = 0.0 ! ! A39 A(3,14,16) 110.0826 -DE/DX = 0.0 ! ! A40 A(3,14,17) 107.456 -DE/DX = 0.0 ! ! A41 A(15,14,16) 109.9447 -DE/DX = 0.0 ! ! A42 A(15,14,17) 109.0782 -DE/DX = 0.0 ! ! A43 A(16,14,17) 106.4387 -DE/DX = 0.0 ! ! A44 A(4,15,14) 113.5599 -DE/DX = 0.0 ! ! A45 A(4,15,18) 107.456 -DE/DX = 0.0 ! ! A46 A(4,15,19) 110.0826 -DE/DX = 0.0 ! ! A47 A(14,15,18) 109.0782 -DE/DX = 0.0 ! ! A48 A(14,15,19) 109.9447 -DE/DX = 0.0 ! ! A49 A(18,15,19) 106.4387 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(4,1,2,6) -170.325 -DE/DX = 0.0 ! ! D3 D(5,1,2,3) 170.325 -DE/DX = 0.0 ! ! D4 D(5,1,2,6) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,4,9) 65.8823 -DE/DX = 0.0 ! ! D6 D(2,1,4,15) -33.6771 -DE/DX = 0.0 ! ! D7 D(2,1,4,23) 169.2274 -DE/DX = 0.0 ! ! D8 D(5,1,4,9) -104.4022 -DE/DX = 0.0 ! ! D9 D(5,1,4,15) 156.0385 -DE/DX = 0.0 ! ! D10 D(5,1,4,23) -1.057 -DE/DX = 0.0 ! ! D11 D(1,2,3,8) -65.8822 -DE/DX = 0.0 ! ! D12 D(1,2,3,14) 33.6771 -DE/DX = 0.0 ! ! D13 D(1,2,3,20) -169.2273 -DE/DX = 0.0 ! ! D14 D(6,2,3,8) 104.4022 -DE/DX = 0.0 ! ! D15 D(6,2,3,14) -156.0385 -DE/DX = 0.0 ! ! D16 D(6,2,3,20) 1.0571 -DE/DX = 0.0 ! ! D17 D(2,3,8,7) -54.0291 -DE/DX = 0.0 ! ! D18 D(2,3,8,9) 57.5262 -DE/DX = 0.0 ! ! D19 D(2,3,8,22) -174.789 -DE/DX = 0.0 ! ! D20 D(14,3,8,7) -174.9667 -DE/DX = 0.0 ! ! D21 D(14,3,8,9) -63.4113 -DE/DX = 0.0 ! ! D22 D(14,3,8,22) 64.2734 -DE/DX = 0.0 ! ! D23 D(20,3,8,7) 67.6245 -DE/DX = 0.0 ! ! D24 D(20,3,8,9) 179.1798 -DE/DX = 0.0 ! ! D25 D(20,3,8,22) -53.1354 -DE/DX = 0.0 ! ! D26 D(2,3,14,15) -32.2119 -DE/DX = 0.0 ! ! D27 D(2,3,14,16) -155.9672 -DE/DX = 0.0 ! ! D28 D(2,3,14,17) 88.513 -DE/DX = 0.0 ! ! D29 D(8,3,14,15) 68.4373 -DE/DX = 0.0 ! ! D30 D(8,3,14,16) -55.3181 -DE/DX = 0.0 ! ! D31 D(8,3,14,17) -170.8378 -DE/DX = 0.0 ! ! D32 D(20,3,14,15) 169.8703 -DE/DX = 0.0 ! ! D33 D(20,3,14,16) 46.1149 -DE/DX = 0.0 ! ! D34 D(20,3,14,17) -69.4048 -DE/DX = 0.0 ! ! D35 D(1,4,9,8) -57.5262 -DE/DX = 0.0 ! ! D36 D(1,4,9,10) 54.0291 -DE/DX = 0.0 ! ! D37 D(1,4,9,21) 174.789 -DE/DX = 0.0 ! ! D38 D(15,4,9,8) 63.4113 -DE/DX = 0.0 ! ! D39 D(15,4,9,10) 174.9667 -DE/DX = 0.0 ! ! D40 D(15,4,9,21) -64.2734 -DE/DX = 0.0 ! ! D41 D(23,4,9,8) -179.1798 -DE/DX = 0.0 ! ! D42 D(23,4,9,10) -67.6245 -DE/DX = 0.0 ! ! D43 D(23,4,9,21) 53.1354 -DE/DX = 0.0 ! ! D44 D(1,4,15,14) 32.2119 -DE/DX = 0.0 ! ! D45 D(1,4,15,18) -88.513 -DE/DX = 0.0 ! ! D46 D(1,4,15,19) 155.9673 -DE/DX = 0.0 ! ! D47 D(9,4,15,14) -68.4373 -DE/DX = 0.0 ! ! D48 D(9,4,15,18) 170.8378 -DE/DX = 0.0 ! ! D49 D(9,4,15,19) 55.3181 -DE/DX = 0.0 ! ! D50 D(23,4,15,14) -169.8703 -DE/DX = 0.0 ! ! D51 D(23,4,15,18) 69.4048 -DE/DX = 0.0 ! ! D52 D(23,4,15,19) -46.1149 -DE/DX = 0.0 ! ! D53 D(11,7,8,3) 111.6815 -DE/DX = 0.0 ! ! D54 D(11,7,8,9) -0.3244 -DE/DX = 0.0 ! ! D55 D(11,7,8,22) -153.9739 -DE/DX = 0.0 ! ! D56 D(13,7,8,3) -68.9004 -DE/DX = 0.0 ! ! D57 D(13,7,8,9) 179.0937 -DE/DX = 0.0 ! ! D58 D(13,7,8,22) 25.4442 -DE/DX = 0.0 ! ! D59 D(8,7,11,10) 0.5275 -DE/DX = 0.0 ! ! D60 D(13,7,11,10) -179.0119 -DE/DX = 0.0 ! ! D61 D(3,8,9,4) 0.0 -DE/DX = 0.0 ! ! D62 D(3,8,9,10) -106.7222 -DE/DX = 0.0 ! ! D63 D(3,8,9,21) 101.5443 -DE/DX = 0.0 ! ! D64 D(7,8,9,4) 106.7222 -DE/DX = 0.0 ! ! D65 D(7,8,9,10) 0.0 -DE/DX = 0.0 ! ! D66 D(7,8,9,21) -151.7335 -DE/DX = 0.0 ! ! D67 D(22,8,9,4) -101.5442 -DE/DX = 0.0 ! ! D68 D(22,8,9,10) 151.7336 -DE/DX = 0.0 ! ! D69 D(22,8,9,21) 0.0001 -DE/DX = 0.0 ! ! D70 D(4,9,10,11) -111.6816 -DE/DX = 0.0 ! ! D71 D(4,9,10,12) 68.9003 -DE/DX = 0.0 ! ! D72 D(8,9,10,11) 0.3243 -DE/DX = 0.0 ! ! D73 D(8,9,10,12) -179.0938 -DE/DX = 0.0 ! ! D74 D(21,9,10,11) 153.9738 -DE/DX = 0.0 ! ! D75 D(21,9,10,12) -25.4443 -DE/DX = 0.0 ! ! D76 D(9,10,11,7) -0.5275 -DE/DX = 0.0 ! ! D77 D(12,10,11,7) 179.012 -DE/DX = 0.0 ! ! D78 D(3,14,15,4) 0.0 -DE/DX = 0.0 ! ! D79 D(3,14,15,18) 119.8073 -DE/DX = 0.0 ! ! D80 D(3,14,15,19) -123.8304 -DE/DX = 0.0 ! ! D81 D(16,14,15,4) 123.8303 -DE/DX = 0.0 ! ! D82 D(16,14,15,18) -116.3624 -DE/DX = 0.0 ! ! D83 D(16,14,15,19) 0.0 -DE/DX = 0.0 ! ! D84 D(17,14,15,4) -119.8074 -DE/DX = 0.0 ! ! D85 D(17,14,15,18) 0.0 -DE/DX = 0.0 ! ! D86 D(17,14,15,19) 116.3623 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.846622 -0.698742 1.435917 2 6 0 -0.846745 0.698500 1.435909 3 6 0 -1.303805 1.357092 0.296634 4 6 0 -1.303566 -1.357426 0.296649 5 1 0 -0.349739 -1.254462 2.245652 6 1 0 -0.349959 1.254317 2.245638 7 6 0 1.466842 1.139688 -0.242656 8 6 0 0.277469 0.704208 -1.025953 9 6 0 0.277592 -0.704281 -1.025945 10 6 0 1.467041 -1.139544 -0.242642 11 8 0 2.154714 0.000135 0.219321 12 8 0 1.949540 -2.219455 0.058645 13 8 0 1.949153 2.219686 0.058618 14 6 0 -2.401751 0.761215 -0.516464 15 6 0 -2.401617 -0.761751 -0.516455 16 1 0 -2.352252 1.144089 -1.570411 17 1 0 -3.376501 1.129213 -0.089171 18 1 0 -3.376303 -1.129915 -0.089157 19 1 0 -2.352053 -1.144628 -1.570398 20 1 0 -1.153782 2.444123 0.191433 21 1 0 -0.141646 -1.349017 -1.802507 22 1 0 -0.141882 1.348863 -1.802522 23 1 0 -1.153354 -2.444432 0.191460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397242 0.000000 3 C 2.394459 1.393052 0.000000 4 C 1.393052 2.394459 2.714518 0.000000 5 H 1.100631 2.171811 3.395457 2.172326 0.000000 6 H 2.171811 1.100631 2.172326 3.395457 2.508779 7 C 3.398462 2.892216 2.831003 3.768500 3.901743 8 C 3.048386 2.706411 2.162388 2.915354 3.864347 9 C 2.706410 3.048386 2.915354 2.162387 3.376328 10 C 2.892214 3.398462 3.768500 2.831002 3.083099 11 O 3.313088 3.313089 3.716001 3.716000 3.457212 12 O 3.468136 4.269722 4.840720 3.373787 3.316759 13 O 4.269723 3.468138 3.373789 4.840720 4.705075 14 C 2.891658 2.496745 1.490531 2.521071 3.987855 15 C 2.496745 2.891658 2.521071 1.490531 3.475947 16 H 3.834183 3.391617 2.151853 3.292907 4.932084 17 H 3.473845 2.985138 2.120576 3.260259 4.504952 18 H 2.985137 3.473844 3.260259 2.120576 3.824517 19 H 3.391617 3.834183 3.292907 2.151853 4.310866 20 H 3.394213 2.165685 1.102366 3.805953 4.306487 21 H 3.377461 3.895746 3.616633 2.399289 4.054607 22 H 3.895745 3.377461 2.399289 3.616632 4.817491 23 H 2.165685 3.394213 3.805953 1.102366 2.506298 6 7 8 9 10 6 H 0.000000 7 C 3.083101 0.000000 8 C 3.376329 1.489229 0.000000 9 C 3.864348 2.329823 1.408489 0.000000 10 C 3.901743 2.279232 2.329823 1.489229 0.000000 11 O 3.457213 1.408961 2.360185 2.360185 1.408961 12 O 4.705074 3.406995 3.538358 2.503497 1.220568 13 O 3.316762 1.220568 2.503497 3.538358 3.406995 14 C 3.475947 3.896694 2.727829 3.096147 4.319191 15 C 3.987855 4.319191 3.096148 2.727828 3.896693 16 H 4.310866 4.043320 2.721280 3.260215 4.643808 17 H 3.824518 4.845785 3.796010 4.194239 5.350767 18 H 4.504951 5.350767 4.194239 3.796009 4.845784 19 H 4.932084 4.643808 3.260215 2.721281 4.043320 20 H 2.506298 2.959333 2.560823 3.666509 4.460919 21 H 4.817492 3.348734 2.234822 1.092929 2.250540 22 H 4.054607 2.250540 1.092929 2.234822 3.348735 23 H 4.306487 4.460919 3.666509 2.560822 2.959332 11 12 13 14 15 11 O 0.000000 12 O 2.234835 0.000000 13 O 2.234835 4.439141 0.000000 14 C 4.677819 5.305551 4.624740 0.000000 15 C 4.677819 4.624739 5.305552 1.522966 0.000000 16 H 4.982421 5.698480 4.723636 1.122430 2.178414 17 H 5.653700 6.293023 5.438158 1.126117 2.169957 18 H 5.653699 5.438156 6.293023 2.169957 1.126117 19 H 4.982421 4.723635 5.698480 2.178414 1.122430 20 H 4.113393 5.603320 3.113875 2.211498 3.512239 21 H 3.343840 2.931656 4.535512 3.348890 2.665761 22 H 3.343841 4.535513 2.931656 2.665761 3.348890 23 H 4.113392 3.113873 5.603320 3.512239 2.211498 16 17 18 19 20 16 H 0.000000 17 H 1.800939 0.000000 18 H 2.900670 2.259128 0.000000 19 H 2.288718 2.900670 1.800939 0.000000 20 H 2.496100 2.597730 4.218065 4.173612 0.000000 21 H 3.340094 4.420570 3.666958 2.231938 4.403195 22 H 2.231938 3.666957 4.420569 3.340095 2.489858 23 H 4.173612 4.218065 2.597730 2.496100 4.888555 21 22 23 21 H 0.000000 22 H 2.697880 0.000000 23 H 2.489858 4.403195 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.846098 -0.698621 1.436053 2 6 0 -0.846098 0.698621 1.436054 3 6 0 -1.303470 1.357259 0.296931 4 6 0 -1.303470 -1.357259 0.296930 5 1 0 -0.349000 -1.254390 2.245623 6 1 0 -0.349000 1.254389 2.245625 7 6 0 1.466982 1.139616 -0.243261 8 6 0 0.277317 0.704245 -1.026174 9 6 0 0.277316 -0.704244 -1.026174 10 6 0 1.466981 -1.139616 -0.243261 11 8 0 2.154904 0.000000 0.218486 12 8 0 1.949484 -2.219571 0.057863 13 8 0 1.949485 2.219570 0.057863 14 6 0 -2.401733 0.761483 -0.515813 15 6 0 -2.401733 -0.761483 -0.515813 16 1 0 -2.352544 1.144359 -1.569775 17 1 0 -3.376312 1.129564 -0.088201 18 1 0 -3.376311 -1.129564 -0.088201 19 1 0 -2.352544 -1.144358 -1.569775 20 1 0 -1.153387 2.444278 0.191688 21 1 0 -0.142231 -1.348939 -1.802604 22 1 0 -0.142231 1.348941 -1.802603 23 1 0 -1.153387 -2.444277 0.191686 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578007 0.8580963 0.6509525 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55276 -1.45886 -1.44114 -1.36646 -1.22986 Alpha occ. eigenvalues -- -1.19320 -1.18303 -0.96999 -0.89294 -0.87034 Alpha occ. eigenvalues -- -0.83218 -0.81049 -0.68080 -0.66068 -0.64852 Alpha occ. eigenvalues -- -0.64367 -0.62922 -0.60027 -0.58563 -0.57162 Alpha occ. eigenvalues -- -0.55237 -0.54617 -0.54053 -0.52975 -0.52506 Alpha occ. eigenvalues -- -0.48001 -0.47292 -0.45832 -0.45296 -0.44566 Alpha occ. eigenvalues -- -0.42901 -0.42334 -0.36843 -0.34505 Alpha virt. eigenvalues -- -0.03570 -0.02014 0.02872 0.05602 0.06850 Alpha virt. eigenvalues -- 0.06914 0.09391 0.10660 0.11413 0.11629 Alpha virt. eigenvalues -- 0.11753 0.12817 0.13413 0.13822 0.14165 Alpha virt. eigenvalues -- 0.14322 0.14626 0.15075 0.15205 0.15540 Alpha virt. eigenvalues -- 0.15826 0.16197 0.17502 0.18343 0.19151 Alpha virt. eigenvalues -- 0.19772 0.22912 0.23248 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.55276 -1.45886 -1.44114 -1.36646 -1.22986 1 1 C 1S 0.15970 0.31984 0.01525 0.04305 -0.13542 2 1PX -0.00402 -0.03968 0.00257 -0.00820 0.02624 3 1PY 0.02423 0.05079 -0.00943 0.00437 -0.02792 4 1PZ -0.04882 -0.08107 -0.00689 -0.00718 0.00023 5 2 C 1S 0.15970 0.31984 -0.01525 0.04305 -0.13542 6 1PX -0.00402 -0.03968 -0.00257 -0.00820 0.02624 7 1PY -0.02423 -0.05079 -0.00943 -0.00437 0.02792 8 1PZ -0.04882 -0.08107 0.00689 -0.00718 0.00023 9 3 C 1S 0.16411 0.32432 -0.02866 0.04227 -0.06691 10 1PX 0.01292 -0.02511 -0.00933 -0.00834 0.04831 11 1PY -0.04563 -0.09020 -0.00090 -0.00723 0.02182 12 1PZ 0.00173 0.01981 0.00137 0.00709 -0.04770 13 4 C 1S 0.16411 0.32432 0.02866 0.04227 -0.06691 14 1PX 0.01292 -0.02511 0.00933 -0.00834 0.04831 15 1PY 0.04563 0.09020 -0.00090 0.00723 -0.02181 16 1PZ 0.00173 0.01981 -0.00137 0.00709 -0.04770 17 5 H 1S 0.04279 0.07927 0.00770 0.01248 -0.04090 18 6 H 1S 0.04279 0.07927 -0.00770 0.01248 -0.04090 19 7 C 1S 0.36851 -0.16733 -0.33429 0.06017 0.08397 20 1PX 0.02040 -0.07763 -0.07758 0.04097 -0.17730 21 1PY -0.06970 0.00008 -0.17617 0.29544 0.00657 22 1PZ 0.02057 -0.03353 -0.04936 0.02626 -0.12623 23 8 C 1S 0.27778 0.05449 -0.06803 -0.09187 0.49034 24 1PX 0.05579 -0.06935 -0.03331 -0.02351 0.04159 25 1PY -0.05363 -0.01291 -0.04522 0.05777 -0.11867 26 1PZ 0.05678 0.00641 -0.02264 -0.00698 -0.00509 27 9 C 1S 0.27778 0.05449 0.06803 -0.09187 0.49034 28 1PX 0.05579 -0.06935 0.03331 -0.02351 0.04159 29 1PY 0.05363 0.01290 -0.04522 -0.05777 0.11867 30 1PZ 0.05678 0.00641 0.02264 -0.00698 -0.00509 31 10 C 1S 0.36851 -0.16733 0.33429 0.06017 0.08397 32 1PX 0.02040 -0.07763 0.07758 0.04097 -0.17730 33 1PY 0.06970 -0.00008 -0.17617 -0.29544 -0.00657 34 1PZ 0.02057 -0.03353 0.04936 0.02626 -0.12623 35 11 O 1S 0.47890 -0.30212 0.00000 -0.45841 -0.47563 36 1PX -0.12402 0.04808 0.00000 0.09048 -0.01488 37 1PY 0.00000 0.00000 -0.12204 0.00000 0.00000 38 1PZ -0.08048 0.03869 0.00000 0.06069 -0.01316 39 12 O 1S 0.21635 -0.18757 0.54584 0.51076 -0.06533 40 1PX -0.03652 0.01657 -0.07297 -0.06202 -0.02905 41 1PY 0.09321 -0.06583 0.15915 0.10020 -0.01950 42 1PZ -0.02105 0.01400 -0.04516 -0.03821 -0.02206 43 13 O 1S 0.21635 -0.18757 -0.54584 0.51076 -0.06533 44 1PX -0.03652 0.01657 0.07297 -0.06202 -0.02905 45 1PY -0.09321 0.06583 0.15915 -0.10020 0.01950 46 1PZ -0.02105 0.01400 0.04516 -0.03821 -0.02206 47 14 C 1S 0.13037 0.31737 -0.00884 0.04588 -0.10832 48 1PX 0.03398 0.05781 -0.00423 0.00406 0.00983 49 1PY -0.01793 -0.04587 -0.00463 -0.00617 0.01943 50 1PZ 0.01922 0.04784 -0.00166 0.00799 -0.02794 51 15 C 1S 0.13037 0.31737 0.00884 0.04588 -0.10832 52 1PX 0.03398 0.05781 0.00423 0.00406 0.00983 53 1PY 0.01793 0.04587 -0.00463 0.00617 -0.01943 54 1PZ 0.01922 0.04784 0.00166 0.00799 -0.02794 55 16 H 1S 0.04217 0.09584 -0.00402 0.01255 -0.01956 56 17 H 1S 0.03755 0.09895 -0.00272 0.01603 -0.04617 57 18 H 1S 0.03755 0.09895 0.00272 0.01603 -0.04617 58 19 H 1S 0.04217 0.09584 0.00402 0.01255 -0.01956 59 20 H 1S 0.04767 0.08509 -0.01462 0.01425 -0.00934 60 21 H 1S 0.07382 0.03185 0.02617 -0.01335 0.15279 61 22 H 1S 0.07382 0.03185 -0.02617 -0.01335 0.15279 62 23 H 1S 0.04767 0.08509 0.01462 0.01425 -0.00934 6 7 8 9 10 O O O O O Eigenvalues -- -1.19320 -1.18303 -0.96999 -0.89294 -0.87034 1 1 C 1S -0.42176 -0.24259 0.04284 0.32077 -0.20724 2 1PX -0.02538 0.03661 -0.02533 0.01043 -0.07525 3 1PY -0.09728 0.14497 -0.02596 -0.18556 -0.21847 4 1PZ -0.00609 0.09303 -0.00679 -0.02516 -0.19208 5 2 C 1S -0.42176 0.24259 -0.04284 -0.32077 -0.20724 6 1PX -0.02538 -0.03661 0.02533 -0.01043 -0.07525 7 1PY 0.09728 0.14497 -0.02596 -0.18556 0.21847 8 1PZ -0.00609 -0.09303 0.00679 0.02516 -0.19208 9 3 C 1S -0.02466 0.48245 -0.07961 -0.05915 0.39290 10 1PX -0.12514 -0.01797 0.06530 -0.18036 0.01948 11 1PY 0.01754 -0.00556 0.00328 0.00665 0.10805 12 1PZ -0.16055 0.02121 -0.02528 -0.24532 -0.02039 13 4 C 1S -0.02466 -0.48245 0.07961 0.05915 0.39290 14 1PX -0.12514 0.01797 -0.06530 0.18036 0.01948 15 1PY -0.01754 -0.00556 0.00328 0.00665 -0.10805 16 1PZ -0.16055 -0.02121 0.02528 0.24532 -0.02039 17 5 H 1S -0.14688 -0.08760 0.01447 0.17199 -0.12015 18 6 H 1S -0.14688 0.08760 -0.01447 -0.17199 -0.12015 19 7 C 1S -0.00568 0.03549 0.37207 0.01324 -0.06593 20 1PX 0.02298 -0.05272 -0.10147 -0.00106 0.01364 21 1PY 0.00069 -0.02061 -0.11142 -0.00035 0.02225 22 1PZ -0.00346 -0.01639 -0.07079 -0.02320 0.02954 23 8 C 1S 0.00594 0.10857 0.32486 0.04767 -0.00367 24 1PX -0.01816 -0.02356 0.09828 -0.00506 -0.09292 25 1PY -0.00022 0.06039 0.17001 0.02702 0.03551 26 1PZ -0.02758 0.02661 0.04124 -0.02333 0.00842 27 9 C 1S 0.00594 -0.10856 -0.32486 -0.04767 -0.00367 28 1PX -0.01816 0.02356 -0.09828 0.00506 -0.09292 29 1PY 0.00022 0.06039 0.17001 0.02702 -0.03551 30 1PZ -0.02758 -0.02661 -0.04124 0.02334 0.00842 31 10 C 1S -0.00568 -0.03549 -0.37207 -0.01324 -0.06593 32 1PX 0.02298 0.05272 0.10147 0.00106 0.01364 33 1PY -0.00069 -0.02061 -0.11142 -0.00035 -0.02225 34 1PZ -0.00346 0.01639 0.07079 0.02320 0.02954 35 11 O 1S 0.04824 0.00000 0.00000 0.00000 0.08953 36 1PX 0.00679 0.00000 0.00000 0.00000 0.04822 37 1PY 0.00000 0.00359 0.25374 -0.00010 0.00000 38 1PZ -0.00552 0.00000 0.00000 0.00000 0.04021 39 12 O 1S 0.01458 0.07545 0.30069 0.00464 0.02516 40 1PX 0.00501 0.00995 0.05930 -0.00084 0.00561 41 1PY 0.00225 0.00675 -0.09766 -0.00154 -0.01801 42 1PZ -0.00273 0.00046 0.04011 0.01115 0.01306 43 13 O 1S 0.01458 -0.07545 -0.30069 -0.00464 0.02516 44 1PX 0.00501 -0.00996 -0.05930 0.00084 0.00561 45 1PY -0.00225 0.00675 -0.09766 -0.00154 0.01801 46 1PZ -0.00273 -0.00046 -0.04011 -0.01115 0.01306 47 14 C 1S 0.43054 0.25083 -0.09326 0.36452 -0.17864 48 1PX -0.02292 0.07079 -0.00284 -0.00802 0.16329 49 1PY -0.08282 0.12603 -0.04525 0.17109 0.16087 50 1PZ -0.03282 0.05421 -0.02078 -0.02558 0.09820 51 15 C 1S 0.43054 -0.25083 0.09326 -0.36452 -0.17864 52 1PX -0.02292 -0.07079 0.00284 0.00802 0.16329 53 1PY 0.08282 0.12603 -0.04525 0.17109 -0.16087 54 1PZ -0.03282 -0.05421 0.02078 0.02558 0.09820 55 16 H 1S 0.16478 0.09441 -0.03007 0.19093 -0.08803 56 17 H 1S 0.15308 0.09460 -0.04621 0.17206 -0.10045 57 18 H 1S 0.15308 -0.09460 0.04621 -0.17206 -0.10045 58 19 H 1S 0.16478 -0.09441 0.03007 -0.19093 -0.08803 59 20 H 1S -0.00245 0.18220 -0.02049 -0.01985 0.22290 60 21 H 1S 0.02201 -0.06188 -0.14651 -0.04843 0.02920 61 22 H 1S 0.02201 0.06188 0.14651 0.04843 0.02920 62 23 H 1S -0.00245 -0.18220 0.02049 0.01985 0.22290 11 12 13 14 15 O O O O O Eigenvalues -- -0.83218 -0.81049 -0.68080 -0.66068 -0.64852 1 1 C 1S -0.03180 -0.04140 0.04316 0.02453 0.22413 2 1PX 0.01393 -0.01506 0.11635 0.13298 0.04529 3 1PY 0.01778 -0.06413 -0.06523 -0.17252 -0.10876 4 1PZ -0.00491 -0.03590 0.17733 0.19754 0.12106 5 2 C 1S 0.03180 -0.04140 0.04316 0.02453 -0.22413 6 1PX -0.01393 -0.01506 0.11635 0.13298 -0.04529 7 1PY 0.01778 0.06413 0.06523 0.17252 -0.10876 8 1PZ 0.00491 -0.03590 0.17733 0.19754 -0.12106 9 3 C 1S 0.01595 0.07111 -0.00367 0.02988 0.22682 10 1PX -0.06137 -0.02007 0.05235 0.03928 0.03973 11 1PY -0.01126 0.04168 0.19059 0.27462 0.14604 12 1PZ 0.03394 0.03261 -0.05925 0.00181 -0.11940 13 4 C 1S -0.01595 0.07111 -0.00367 0.02988 -0.22682 14 1PX 0.06137 -0.02007 0.05235 0.03928 -0.03973 15 1PY -0.01126 -0.04168 -0.19059 -0.27462 0.14604 16 1PZ -0.03394 0.03261 -0.05925 0.00181 0.11940 17 5 H 1S -0.01790 -0.01668 0.15653 0.20033 0.21729 18 6 H 1S 0.01790 -0.01668 0.15653 0.20033 -0.21729 19 7 C 1S 0.16031 0.34142 0.05975 -0.05937 -0.07528 20 1PX 0.26351 -0.08385 0.04792 -0.10297 0.08379 21 1PY -0.15029 -0.01901 0.22544 -0.18189 -0.14238 22 1PZ 0.18140 -0.04128 0.00937 0.02017 0.06485 23 8 C 1S -0.27163 -0.20033 0.02893 -0.01951 0.05069 24 1PX 0.01414 0.22899 -0.09538 0.07581 -0.08967 25 1PY -0.15790 0.15600 0.19406 -0.04274 0.02622 26 1PZ 0.03573 0.19898 -0.14138 0.07471 -0.03353 27 9 C 1S 0.27163 -0.20033 0.02893 -0.01951 -0.05069 28 1PX -0.01414 0.22899 -0.09538 0.07581 0.08967 29 1PY -0.15790 -0.15600 -0.19406 0.04274 0.02622 30 1PZ -0.03573 0.19898 -0.14138 0.07471 0.03353 31 10 C 1S -0.16031 0.34142 0.05975 -0.05937 0.07528 32 1PX -0.26351 -0.08385 0.04792 -0.10297 -0.08379 33 1PY -0.15029 0.01901 -0.22544 0.18189 -0.14238 34 1PZ -0.18140 -0.04128 0.00937 0.02017 -0.06485 35 11 O 1S 0.00000 -0.29244 0.12318 -0.06604 0.00000 36 1PX 0.00000 -0.21578 0.22644 -0.21237 0.00000 37 1PY 0.52127 0.00000 0.00000 0.00000 0.19365 38 1PZ 0.00000 -0.13504 0.12967 -0.03151 0.00000 39 12 O 1S 0.14899 -0.22450 -0.19974 0.16908 -0.09410 40 1PX -0.07329 -0.10760 -0.13740 0.07258 -0.15244 41 1PY -0.17974 0.16082 0.21424 -0.22454 0.07864 42 1PZ -0.05376 -0.06146 -0.09677 0.11343 -0.10484 43 13 O 1S -0.14899 -0.22450 -0.19974 0.16908 0.09410 44 1PX 0.07329 -0.10760 -0.13740 0.07258 0.15244 45 1PY -0.17974 -0.16082 -0.21424 0.22454 0.07863 46 1PZ 0.05376 -0.06146 -0.09677 0.11343 0.10484 47 14 C 1S 0.07174 0.01727 0.00271 0.01916 -0.18661 48 1PX -0.01578 -0.02820 -0.03341 -0.14173 0.15535 49 1PY 0.03304 0.02088 0.08749 0.12471 -0.06108 50 1PZ 0.01638 0.04814 -0.15787 -0.11497 0.05917 51 15 C 1S -0.07174 0.01727 0.00271 0.01916 0.18661 52 1PX 0.01578 -0.02820 -0.03341 -0.14173 -0.15535 53 1PY 0.03304 -0.02088 -0.08749 -0.12471 -0.06108 54 1PZ -0.01638 0.04814 -0.15787 -0.11497 -0.05917 55 16 H 1S 0.02033 -0.02542 0.12981 0.10583 -0.13091 56 17 H 1S 0.04608 0.03559 0.00220 0.09340 -0.17436 57 18 H 1S -0.04608 0.03559 0.00220 0.09340 0.17436 58 19 H 1S -0.02033 -0.02542 0.12981 0.10583 0.13091 59 20 H 1S -0.01109 0.05068 0.13219 0.19345 0.21883 60 21 H 1S 0.18430 -0.16388 0.18370 -0.06961 -0.07861 61 22 H 1S -0.18430 -0.16388 0.18370 -0.06961 0.07861 62 23 H 1S 0.01109 0.05068 0.13219 0.19345 -0.21883 16 17 18 19 20 O O O O O Eigenvalues -- -0.64367 -0.62922 -0.60027 -0.58563 -0.57162 1 1 C 1S -0.02555 0.12996 0.00718 -0.00112 0.00490 2 1PX 0.10121 0.04352 0.08325 -0.02038 0.02628 3 1PY 0.04299 -0.06059 0.15395 -0.06912 -0.28488 4 1PZ -0.06565 0.07365 0.03905 0.07256 -0.23517 5 2 C 1S -0.02555 -0.12996 0.00718 -0.00112 0.00490 6 1PX 0.10121 -0.04352 0.08325 -0.02038 0.02628 7 1PY -0.04299 -0.06059 -0.15395 0.06912 0.28488 8 1PZ -0.06565 -0.07365 0.03905 0.07256 -0.23517 9 3 C 1S -0.02767 0.13368 0.02528 0.01020 -0.00771 10 1PX 0.10985 -0.02369 0.00601 -0.06977 0.29251 11 1PY -0.06568 0.09278 -0.02132 0.04457 -0.03107 12 1PZ -0.08229 -0.03291 -0.20573 0.03357 0.24916 13 4 C 1S -0.02767 -0.13368 0.02528 0.01020 -0.00771 14 1PX 0.10985 0.02369 0.00601 -0.06977 0.29251 15 1PY 0.06568 0.09278 0.02132 -0.04457 0.03107 16 1PZ -0.08229 0.03291 -0.20573 0.03357 0.24916 17 5 H 1S -0.02394 0.13435 -0.00548 0.05721 -0.01291 18 6 H 1S -0.02394 -0.13435 -0.00548 0.05721 -0.01291 19 7 C 1S 0.00733 0.09146 0.03716 0.02479 -0.00813 20 1PX -0.19294 -0.05250 0.14522 0.24659 0.08626 21 1PY 0.03777 0.28052 -0.11564 -0.01833 0.00322 22 1PZ 0.32730 -0.01796 -0.04150 0.21119 -0.03119 23 8 C 1S -0.00046 -0.16586 -0.06818 0.03374 -0.00684 24 1PX -0.13815 0.04582 -0.06238 -0.11591 -0.03608 25 1PY -0.01394 -0.07291 0.01686 -0.31042 -0.06647 26 1PZ 0.18078 0.08892 0.01397 -0.10237 0.02836 27 9 C 1S -0.00046 0.16586 -0.06818 0.03374 -0.00684 28 1PX -0.13815 -0.04582 -0.06238 -0.11591 -0.03608 29 1PY 0.01394 -0.07291 -0.01686 0.31042 0.06647 30 1PZ 0.18078 -0.08892 0.01397 -0.10237 0.02836 31 10 C 1S 0.00733 -0.09146 0.03716 0.02479 -0.00813 32 1PX -0.19294 0.05250 0.14522 0.24659 0.08626 33 1PY -0.03777 0.28052 0.11564 0.01833 -0.00322 34 1PZ 0.32730 0.01796 -0.04150 0.21119 -0.03119 35 11 O 1S 0.01142 0.00000 -0.14775 -0.17900 -0.01874 36 1PX -0.24370 0.00000 -0.13030 -0.18915 0.08461 37 1PY 0.00000 -0.27523 0.00000 0.00000 0.00000 38 1PZ 0.44106 0.00000 -0.32103 -0.04309 -0.13303 39 12 O 1S -0.02913 0.19551 0.01741 -0.08857 -0.01311 40 1PX -0.17705 0.26374 0.17249 0.16790 0.07557 41 1PY 0.03982 -0.22818 0.04523 0.34383 0.05682 42 1PZ 0.23541 0.15268 -0.01511 0.16385 -0.03697 43 13 O 1S -0.02913 -0.19551 0.01741 -0.08857 -0.01311 44 1PX -0.17704 -0.26374 0.17249 0.16790 0.07558 45 1PY -0.03982 -0.22818 -0.04523 -0.34383 -0.05683 46 1PZ 0.23541 -0.15268 -0.01511 0.16385 -0.03697 47 14 C 1S 0.00606 -0.07665 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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 0.909897 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.861276 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.826732 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.826732 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.861276 Mulliken charges: 1 1 C -0.150354 2 C -0.150354 3 C -0.083420 4 C -0.083420 5 H 0.152715 6 H 0.152715 7 C 0.321116 8 C -0.206895 9 C -0.206894 10 C 0.321116 11 O -0.258664 12 O -0.265265 13 O -0.265265 14 C -0.140039 15 C -0.140039 16 H 0.090103 17 H 0.099378 18 H 0.099378 19 H 0.090103 20 H 0.138724 21 H 0.173268 22 H 0.173268 23 H 0.138724 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002361 2 C 0.002361 3 C 0.055304 4 C 0.055304 7 C 0.321116 8 C -0.033627 9 C -0.033626 10 C 0.321116 11 O -0.258664 12 O -0.265265 13 O -0.265265 14 C 0.049443 15 C 0.049443 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.8572 Y= 0.0000 Z= -1.9278 Tot= 6.1663 N-N= 4.686221297013D+02 E-N=-8.394476641589D+02 KE=-4.711706060905D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.552762 -1.375346 2 O -1.458859 -1.329350 3 O -1.441144 -1.216359 4 O -1.366463 -1.144875 5 O -1.229859 -1.107351 6 O -1.193201 -1.116119 7 O -1.183028 -1.103150 8 O -0.969995 -0.881480 9 O -0.892941 -0.838912 10 O -0.870345 -0.818084 11 O -0.832184 -0.756422 12 O -0.810487 -0.750106 13 O -0.680802 -0.643566 14 O -0.660682 -0.628242 15 O -0.648516 -0.641990 16 O -0.643669 -0.595300 17 O -0.629220 -0.596535 18 O -0.600269 -0.573476 19 O -0.585630 -0.525010 20 O -0.571620 -0.501759 21 O -0.552367 -0.517265 22 O -0.546171 -0.515958 23 O -0.540530 -0.510719 24 O -0.529753 -0.515294 25 O -0.525063 -0.510250 26 O -0.480014 -0.467949 27 O -0.472916 -0.496352 28 O -0.458319 -0.447348 29 O -0.452964 -0.426350 30 O -0.445665 -0.441760 31 O -0.429011 -0.393958 32 O -0.423339 -0.394598 33 O -0.368432 -0.388058 34 O -0.345052 -0.389240 35 V -0.035699 -0.295900 36 V -0.020144 -0.298246 37 V 0.028718 -0.261585 38 V 0.056023 -0.225882 39 V 0.068499 -0.247486 40 V 0.069144 -0.244416 41 V 0.093909 -0.254603 42 V 0.106600 -0.209067 43 V 0.114132 -0.243349 44 V 0.116290 -0.246623 45 V 0.117534 -0.282053 46 V 0.128173 -0.301963 47 V 0.134128 -0.287898 48 V 0.138220 -0.203860 49 V 0.141648 -0.218980 50 V 0.143222 -0.266464 51 V 0.146257 -0.265038 52 V 0.150754 -0.270578 53 V 0.152054 -0.239432 54 V 0.155404 -0.249329 55 V 0.158260 -0.245567 56 V 0.161968 -0.216415 57 V 0.175016 -0.214906 58 V 0.183429 -0.171003 59 V 0.191506 -0.191138 60 V 0.197715 -0.109579 61 V 0.229120 -0.078743 62 V 0.232482 -0.087478 Total kinetic energy from orbitals=-4.711706060905D+01 1|1| IMPERIAL COLLEGE-CHWS-273|FTS|RAM1|ZDO|C10H10O3|MKN112|10-Nov-201 5|0||# opt=(calcfc,ts,noeigen) freq am1 geom=connectivity pop=full gfp rint integral=grid=ultrafine||Title Card Required||0,1|C,-0.8466224051 ,-0.6987416604,1.4359170705|C,-0.8467450554,0.6985002652,1.4359094138| C,-1.3038046272,1.3570919463,0.2966342872|C,-1.3035664122,-1.357426067 8,0.2966491235|H,-0.349739017,-1.2544623534,2.2456520322|H,-0.34995916 28,1.2543170498,2.2456382472|C,1.4668417756,1.1396878345,-0.2426557355 |C,0.2774694452,0.7042082123,-1.0259531134|C,0.2775923259,-0.704280911 8,-1.0259449807|C,1.4670405163,-1.1395438876,-0.2426422123|O,2.1547139 331,0.000134638,0.2193211781|O,1.9495398219,-2.2194545801,0.0586449854 |O,1.9491531235,2.2196861561,0.0586183164|C,-2.4017507521,0.7612150268 ,-0.5164635893|C,-2.4016174047,-0.7617506907,-0.5164549221|H,-2.352252 4633,1.1440892876,-1.5704113898|H,-3.3765006637,1.1292133494,-0.089170 5554|H,-3.3763026204,-1.1299148113,-0.0891571542|H,-2.3520526079,-1.14 46282606,-1.5703983918|H,-1.1537822333,2.4441228534,0.1914332538|H,-0. 1416458338,-1.3490173268,-1.8025070349|H,-0.1418819556,1.3488627393,-1 .8025219494|H,-1.1533538968,-2.4444319182,0.1914603806||Version=EM64W- G09RevD.01|State=1-A|HF=-0.0515048|RMSD=8.457e-009|RMSF=1.398e-008|Dip ole=-2.3041371,-0.0002057,-0.7592016|PG=C01 [X(C10H10O3)]||@ SUCCESS IS NEVER CERTAIN, FAILURE IS NEVER FINAL. Job cpu time: 0 days 0 hours 0 minutes 10.0 seconds. File lengths (MBytes): RWF= 39 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 10 18:25:21 2015. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/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=700000,70=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: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\diels alder 2\da_ts_endo_freq.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.8466224051,-0.6987416604,1.4359170705 C,0,-0.8467450554,0.6985002652,1.4359094138 C,0,-1.3038046272,1.3570919463,0.2966342872 C,0,-1.3035664122,-1.3574260678,0.2966491235 H,0,-0.349739017,-1.2544623534,2.2456520322 H,0,-0.3499591628,1.2543170498,2.2456382472 C,0,1.4668417756,1.1396878345,-0.2426557355 C,0,0.2774694452,0.7042082123,-1.0259531134 C,0,0.2775923259,-0.7042809118,-1.0259449807 C,0,1.4670405163,-1.1395438876,-0.2426422123 O,0,2.1547139331,0.000134638,0.2193211781 O,0,1.9495398219,-2.2194545801,0.0586449854 O,0,1.9491531235,2.2196861561,0.0586183164 C,0,-2.4017507521,0.7612150268,-0.5164635893 C,0,-2.4016174047,-0.7617506907,-0.5164549221 H,0,-2.3522524633,1.1440892876,-1.5704113898 H,0,-3.3765006637,1.1292133494,-0.0891705554 H,0,-3.3763026204,-1.1299148113,-0.0891571542 H,0,-2.3520526079,-1.1446282606,-1.5703983918 H,0,-1.1537822333,2.4441228534,0.1914332538 H,0,-0.1416458338,-1.3490173268,-1.8025070349 H,0,-0.1418819556,1.3488627393,-1.8025219494 H,0,-1.1533538968,-2.4444319182,0.1914603806 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3972 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3931 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.1006 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3931 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.1006 calculate D2E/DX2 analytically ! ! R6 R(3,8) 2.1624 calculate D2E/DX2 analytically ! ! R7 R(3,14) 1.4905 calculate D2E/DX2 analytically ! ! R8 R(3,20) 1.1024 calculate D2E/DX2 analytically ! ! R9 R(4,9) 2.1624 calculate D2E/DX2 analytically ! ! R10 R(4,15) 1.4905 calculate D2E/DX2 analytically ! ! R11 R(4,23) 1.1024 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.4892 calculate D2E/DX2 analytically ! ! R13 R(7,11) 1.409 calculate D2E/DX2 analytically ! ! R14 R(7,13) 1.2206 calculate D2E/DX2 analytically ! ! R15 R(8,9) 1.4085 calculate D2E/DX2 analytically ! ! R16 R(8,22) 1.0929 calculate D2E/DX2 analytically ! ! R17 R(9,10) 1.4892 calculate D2E/DX2 analytically ! ! R18 R(9,21) 1.0929 calculate D2E/DX2 analytically ! ! R19 R(10,11) 1.409 calculate D2E/DX2 analytically ! ! R20 R(10,12) 1.2206 calculate D2E/DX2 analytically ! ! R21 R(14,15) 1.523 calculate D2E/DX2 analytically ! ! R22 R(14,16) 1.1224 calculate D2E/DX2 analytically ! ! R23 R(14,17) 1.1261 calculate D2E/DX2 analytically ! ! R24 R(15,18) 1.1261 calculate D2E/DX2 analytically ! ! R25 R(15,19) 1.1224 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.2163 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.3283 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 120.7315 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 118.2163 calculate D2E/DX2 analytically ! ! A5 A(1,2,6) 120.3283 calculate D2E/DX2 analytically ! ! A6 A(3,2,6) 120.7315 calculate D2E/DX2 analytically ! ! A7 A(2,3,8) 96.7502 calculate D2E/DX2 analytically ! ! A8 A(2,3,14) 119.9215 calculate D2E/DX2 analytically ! ! A9 A(2,3,20) 119.9727 calculate D2E/DX2 analytically ! ! A10 A(8,3,14) 94.836 calculate D2E/DX2 analytically ! ! A11 A(8,3,20) 98.0385 calculate D2E/DX2 analytically ! ! A12 A(14,3,20) 116.2572 calculate D2E/DX2 analytically ! ! A13 A(1,4,9) 96.7502 calculate D2E/DX2 analytically ! ! A14 A(1,4,15) 119.9215 calculate D2E/DX2 analytically ! ! A15 A(1,4,23) 119.9727 calculate D2E/DX2 analytically ! ! A16 A(9,4,15) 94.8361 calculate D2E/DX2 analytically ! ! A17 A(9,4,23) 98.0385 calculate D2E/DX2 analytically ! ! A18 A(15,4,23) 116.2572 calculate D2E/DX2 analytically ! ! A19 A(8,7,11) 109.0179 calculate D2E/DX2 analytically ! ! A20 A(8,7,13) 134.7616 calculate D2E/DX2 analytically ! ! A21 A(11,7,13) 116.2183 calculate D2E/DX2 analytically ! ! A22 A(3,8,7) 100.0222 calculate D2E/DX2 analytically ! ! A23 A(3,8,9) 107.577 calculate D2E/DX2 analytically ! ! A24 A(3,8,22) 88.6201 calculate D2E/DX2 analytically ! ! A25 A(7,8,9) 106.9985 calculate D2E/DX2 analytically ! ! A26 A(7,8,22) 120.5096 calculate D2E/DX2 analytically ! ! A27 A(9,8,22) 126.1484 calculate D2E/DX2 analytically ! ! A28 A(4,9,8) 107.577 calculate D2E/DX2 analytically ! ! A29 A(4,9,10) 100.0222 calculate D2E/DX2 analytically ! ! A30 A(4,9,21) 88.6201 calculate D2E/DX2 analytically ! ! A31 A(8,9,10) 106.9985 calculate D2E/DX2 analytically ! ! A32 A(8,9,21) 126.1484 calculate D2E/DX2 analytically ! ! A33 A(10,9,21) 120.5096 calculate D2E/DX2 analytically ! ! A34 A(9,10,11) 109.0179 calculate D2E/DX2 analytically ! ! A35 A(9,10,12) 134.7616 calculate D2E/DX2 analytically ! ! A36 A(11,10,12) 116.2183 calculate D2E/DX2 analytically ! ! A37 A(7,11,10) 107.9643 calculate D2E/DX2 analytically ! ! A38 A(3,14,15) 113.5599 calculate D2E/DX2 analytically ! ! A39 A(3,14,16) 110.0826 calculate D2E/DX2 analytically ! ! A40 A(3,14,17) 107.456 calculate D2E/DX2 analytically ! ! A41 A(15,14,16) 109.9447 calculate D2E/DX2 analytically ! ! A42 A(15,14,17) 109.0782 calculate D2E/DX2 analytically ! ! A43 A(16,14,17) 106.4387 calculate D2E/DX2 analytically ! ! A44 A(4,15,14) 113.5599 calculate D2E/DX2 analytically ! ! A45 A(4,15,18) 107.456 calculate D2E/DX2 analytically ! ! A46 A(4,15,19) 110.0826 calculate D2E/DX2 analytically ! ! A47 A(14,15,18) 109.0782 calculate D2E/DX2 analytically ! ! A48 A(14,15,19) 109.9447 calculate D2E/DX2 analytically ! ! A49 A(18,15,19) 106.4387 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,6) -170.325 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,3) 170.325 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,6) 0.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,9) 65.8823 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,15) -33.6771 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,23) 169.2274 calculate D2E/DX2 analytically ! ! D8 D(5,1,4,9) -104.4022 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,15) 156.0385 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,23) -1.057 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,8) -65.8822 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,14) 33.6771 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,20) -169.2273 calculate D2E/DX2 analytically ! ! D14 D(6,2,3,8) 104.4022 calculate D2E/DX2 analytically ! ! D15 D(6,2,3,14) -156.0385 calculate D2E/DX2 analytically ! ! D16 D(6,2,3,20) 1.0571 calculate D2E/DX2 analytically ! ! D17 D(2,3,8,7) -54.0291 calculate D2E/DX2 analytically ! ! D18 D(2,3,8,9) 57.5262 calculate D2E/DX2 analytically ! ! D19 D(2,3,8,22) -174.789 calculate D2E/DX2 analytically ! ! D20 D(14,3,8,7) -174.9667 calculate D2E/DX2 analytically ! ! D21 D(14,3,8,9) -63.4113 calculate D2E/DX2 analytically ! ! D22 D(14,3,8,22) 64.2734 calculate D2E/DX2 analytically ! ! D23 D(20,3,8,7) 67.6245 calculate D2E/DX2 analytically ! ! D24 D(20,3,8,9) 179.1798 calculate D2E/DX2 analytically ! ! D25 D(20,3,8,22) -53.1354 calculate D2E/DX2 analytically ! ! D26 D(2,3,14,15) -32.2119 calculate D2E/DX2 analytically ! ! D27 D(2,3,14,16) -155.9672 calculate D2E/DX2 analytically ! ! D28 D(2,3,14,17) 88.513 calculate D2E/DX2 analytically ! ! D29 D(8,3,14,15) 68.4373 calculate D2E/DX2 analytically ! ! D30 D(8,3,14,16) -55.3181 calculate D2E/DX2 analytically ! ! D31 D(8,3,14,17) -170.8378 calculate D2E/DX2 analytically ! ! D32 D(20,3,14,15) 169.8703 calculate D2E/DX2 analytically ! ! D33 D(20,3,14,16) 46.1149 calculate D2E/DX2 analytically ! ! D34 D(20,3,14,17) -69.4048 calculate D2E/DX2 analytically ! ! D35 D(1,4,9,8) -57.5262 calculate D2E/DX2 analytically ! ! D36 D(1,4,9,10) 54.0291 calculate D2E/DX2 analytically ! ! D37 D(1,4,9,21) 174.789 calculate D2E/DX2 analytically ! ! D38 D(15,4,9,8) 63.4113 calculate D2E/DX2 analytically ! ! D39 D(15,4,9,10) 174.9667 calculate D2E/DX2 analytically ! ! D40 D(15,4,9,21) -64.2734 calculate D2E/DX2 analytically ! ! D41 D(23,4,9,8) -179.1798 calculate D2E/DX2 analytically ! ! D42 D(23,4,9,10) -67.6245 calculate D2E/DX2 analytically ! ! D43 D(23,4,9,21) 53.1354 calculate D2E/DX2 analytically ! ! D44 D(1,4,15,14) 32.2119 calculate D2E/DX2 analytically ! ! D45 D(1,4,15,18) -88.513 calculate D2E/DX2 analytically ! ! D46 D(1,4,15,19) 155.9673 calculate D2E/DX2 analytically ! ! D47 D(9,4,15,14) -68.4373 calculate D2E/DX2 analytically ! ! D48 D(9,4,15,18) 170.8378 calculate D2E/DX2 analytically ! ! D49 D(9,4,15,19) 55.3181 calculate D2E/DX2 analytically ! ! D50 D(23,4,15,14) -169.8703 calculate D2E/DX2 analytically ! ! D51 D(23,4,15,18) 69.4048 calculate D2E/DX2 analytically ! ! D52 D(23,4,15,19) -46.1149 calculate D2E/DX2 analytically ! ! D53 D(11,7,8,3) 111.6815 calculate D2E/DX2 analytically ! ! D54 D(11,7,8,9) -0.3244 calculate D2E/DX2 analytically ! ! D55 D(11,7,8,22) -153.9739 calculate D2E/DX2 analytically ! ! D56 D(13,7,8,3) -68.9004 calculate D2E/DX2 analytically ! ! D57 D(13,7,8,9) 179.0937 calculate D2E/DX2 analytically ! ! D58 D(13,7,8,22) 25.4442 calculate D2E/DX2 analytically ! ! D59 D(8,7,11,10) 0.5275 calculate D2E/DX2 analytically ! ! D60 D(13,7,11,10) -179.0119 calculate D2E/DX2 analytically ! ! D61 D(3,8,9,4) 0.0 calculate D2E/DX2 analytically ! ! D62 D(3,8,9,10) -106.7222 calculate D2E/DX2 analytically ! ! D63 D(3,8,9,21) 101.5443 calculate D2E/DX2 analytically ! ! D64 D(7,8,9,4) 106.7222 calculate D2E/DX2 analytically ! ! D65 D(7,8,9,10) 0.0 calculate D2E/DX2 analytically ! ! D66 D(7,8,9,21) -151.7335 calculate D2E/DX2 analytically ! ! D67 D(22,8,9,4) -101.5442 calculate D2E/DX2 analytically ! ! D68 D(22,8,9,10) 151.7336 calculate D2E/DX2 analytically ! ! D69 D(22,8,9,21) 0.0001 calculate D2E/DX2 analytically ! ! D70 D(4,9,10,11) -111.6816 calculate D2E/DX2 analytically ! ! D71 D(4,9,10,12) 68.9003 calculate D2E/DX2 analytically ! ! D72 D(8,9,10,11) 0.3243 calculate D2E/DX2 analytically ! ! D73 D(8,9,10,12) -179.0938 calculate D2E/DX2 analytically ! ! D74 D(21,9,10,11) 153.9738 calculate D2E/DX2 analytically ! ! D75 D(21,9,10,12) -25.4443 calculate D2E/DX2 analytically ! ! D76 D(9,10,11,7) -0.5275 calculate D2E/DX2 analytically ! ! D77 D(12,10,11,7) 179.012 calculate D2E/DX2 analytically ! ! D78 D(3,14,15,4) 0.0 calculate D2E/DX2 analytically ! ! D79 D(3,14,15,18) 119.8073 calculate D2E/DX2 analytically ! ! D80 D(3,14,15,19) -123.8304 calculate D2E/DX2 analytically ! ! D81 D(16,14,15,4) 123.8303 calculate D2E/DX2 analytically ! ! D82 D(16,14,15,18) -116.3624 calculate D2E/DX2 analytically ! ! D83 D(16,14,15,19) 0.0 calculate D2E/DX2 analytically ! ! D84 D(17,14,15,4) -119.8074 calculate D2E/DX2 analytically ! ! D85 D(17,14,15,18) 0.0 calculate D2E/DX2 analytically ! ! D86 D(17,14,15,19) 116.3623 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.846622 -0.698742 1.435917 2 6 0 -0.846745 0.698500 1.435909 3 6 0 -1.303805 1.357092 0.296634 4 6 0 -1.303566 -1.357426 0.296649 5 1 0 -0.349739 -1.254462 2.245652 6 1 0 -0.349959 1.254317 2.245638 7 6 0 1.466842 1.139688 -0.242656 8 6 0 0.277469 0.704208 -1.025953 9 6 0 0.277592 -0.704281 -1.025945 10 6 0 1.467041 -1.139544 -0.242642 11 8 0 2.154714 0.000135 0.219321 12 8 0 1.949540 -2.219455 0.058645 13 8 0 1.949153 2.219686 0.058618 14 6 0 -2.401751 0.761215 -0.516464 15 6 0 -2.401617 -0.761751 -0.516455 16 1 0 -2.352252 1.144089 -1.570411 17 1 0 -3.376501 1.129213 -0.089171 18 1 0 -3.376303 -1.129915 -0.089157 19 1 0 -2.352053 -1.144628 -1.570398 20 1 0 -1.153782 2.444123 0.191433 21 1 0 -0.141646 -1.349017 -1.802507 22 1 0 -0.141882 1.348863 -1.802522 23 1 0 -1.153354 -2.444432 0.191460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397242 0.000000 3 C 2.394459 1.393052 0.000000 4 C 1.393052 2.394459 2.714518 0.000000 5 H 1.100631 2.171811 3.395457 2.172326 0.000000 6 H 2.171811 1.100631 2.172326 3.395457 2.508779 7 C 3.398462 2.892216 2.831003 3.768500 3.901743 8 C 3.048386 2.706411 2.162388 2.915354 3.864347 9 C 2.706410 3.048386 2.915354 2.162387 3.376328 10 C 2.892214 3.398462 3.768500 2.831002 3.083099 11 O 3.313088 3.313089 3.716001 3.716000 3.457212 12 O 3.468136 4.269722 4.840720 3.373787 3.316759 13 O 4.269723 3.468138 3.373789 4.840720 4.705075 14 C 2.891658 2.496745 1.490531 2.521071 3.987855 15 C 2.496745 2.891658 2.521071 1.490531 3.475947 16 H 3.834183 3.391617 2.151853 3.292907 4.932084 17 H 3.473845 2.985138 2.120576 3.260259 4.504952 18 H 2.985137 3.473844 3.260259 2.120576 3.824517 19 H 3.391617 3.834183 3.292907 2.151853 4.310866 20 H 3.394213 2.165685 1.102366 3.805953 4.306487 21 H 3.377461 3.895746 3.616633 2.399289 4.054607 22 H 3.895745 3.377461 2.399289 3.616632 4.817491 23 H 2.165685 3.394213 3.805953 1.102366 2.506298 6 7 8 9 10 6 H 0.000000 7 C 3.083101 0.000000 8 C 3.376329 1.489229 0.000000 9 C 3.864348 2.329823 1.408489 0.000000 10 C 3.901743 2.279232 2.329823 1.489229 0.000000 11 O 3.457213 1.408961 2.360185 2.360185 1.408961 12 O 4.705074 3.406995 3.538358 2.503497 1.220568 13 O 3.316762 1.220568 2.503497 3.538358 3.406995 14 C 3.475947 3.896694 2.727829 3.096147 4.319191 15 C 3.987855 4.319191 3.096148 2.727828 3.896693 16 H 4.310866 4.043320 2.721280 3.260215 4.643808 17 H 3.824518 4.845785 3.796010 4.194239 5.350767 18 H 4.504951 5.350767 4.194239 3.796009 4.845784 19 H 4.932084 4.643808 3.260215 2.721281 4.043320 20 H 2.506298 2.959333 2.560823 3.666509 4.460919 21 H 4.817492 3.348734 2.234822 1.092929 2.250540 22 H 4.054607 2.250540 1.092929 2.234822 3.348735 23 H 4.306487 4.460919 3.666509 2.560822 2.959332 11 12 13 14 15 11 O 0.000000 12 O 2.234835 0.000000 13 O 2.234835 4.439141 0.000000 14 C 4.677819 5.305551 4.624740 0.000000 15 C 4.677819 4.624739 5.305552 1.522966 0.000000 16 H 4.982421 5.698480 4.723636 1.122430 2.178414 17 H 5.653700 6.293023 5.438158 1.126117 2.169957 18 H 5.653699 5.438156 6.293023 2.169957 1.126117 19 H 4.982421 4.723635 5.698480 2.178414 1.122430 20 H 4.113393 5.603320 3.113875 2.211498 3.512239 21 H 3.343840 2.931656 4.535512 3.348890 2.665761 22 H 3.343841 4.535513 2.931656 2.665761 3.348890 23 H 4.113392 3.113873 5.603320 3.512239 2.211498 16 17 18 19 20 16 H 0.000000 17 H 1.800939 0.000000 18 H 2.900670 2.259128 0.000000 19 H 2.288718 2.900670 1.800939 0.000000 20 H 2.496100 2.597730 4.218065 4.173612 0.000000 21 H 3.340094 4.420570 3.666958 2.231938 4.403195 22 H 2.231938 3.666957 4.420569 3.340095 2.489858 23 H 4.173612 4.218065 2.597730 2.496100 4.888555 21 22 23 21 H 0.000000 22 H 2.697880 0.000000 23 H 2.489858 4.403195 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.846098 -0.698621 1.436053 2 6 0 -0.846098 0.698621 1.436054 3 6 0 -1.303470 1.357259 0.296931 4 6 0 -1.303470 -1.357259 0.296930 5 1 0 -0.349000 -1.254390 2.245623 6 1 0 -0.349000 1.254389 2.245625 7 6 0 1.466982 1.139616 -0.243261 8 6 0 0.277317 0.704245 -1.026174 9 6 0 0.277316 -0.704244 -1.026174 10 6 0 1.466981 -1.139616 -0.243261 11 8 0 2.154904 0.000000 0.218486 12 8 0 1.949484 -2.219571 0.057863 13 8 0 1.949485 2.219570 0.057863 14 6 0 -2.401733 0.761483 -0.515813 15 6 0 -2.401733 -0.761483 -0.515813 16 1 0 -2.352544 1.144359 -1.569775 17 1 0 -3.376312 1.129564 -0.088201 18 1 0 -3.376311 -1.129564 -0.088201 19 1 0 -2.352544 -1.144358 -1.569775 20 1 0 -1.153387 2.444278 0.191688 21 1 0 -0.142231 -1.348939 -1.802604 22 1 0 -0.142231 1.348941 -1.802603 23 1 0 -1.153387 -2.444277 0.191686 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578007 0.8580963 0.6509525 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.598892882012 -1.320202686790 2.713747546162 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -1.598893535675 1.320201904248 2.713748704201 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -2.463201902991 2.564848155258 0.561118975032 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -2.463200758340 -2.564847494056 0.561116651770 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 17 - 17 -0.659513856909 -2.370453845862 4.243613325154 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 18 - 18 -0.659514887767 2.370452172378 4.243615333957 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom C7 Shell 7 SP 6 bf 19 - 22 2.772193424583 2.153561656685 -0.459696055809 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom C8 Shell 8 SP 6 bf 23 - 26 0.524052304496 1.330829935259 -1.939187628791 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom C9 Shell 9 SP 6 bf 27 - 30 0.524051533341 -1.330828780752 -1.939188012504 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom C10 Shell 10 SP 6 bf 31 - 34 2.772191976252 -2.153562107766 -0.459695991268 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom O11 Shell 11 SP 6 bf 35 - 38 4.072178668972 -0.000000739755 0.412878449482 0.2637632524D+02 -0.9737395526D-02 -0.8104943356D-02 0.7595038780D+01 -0.7265876782D-01 -0.1715478915D-01 0.2987318908D+01 -0.1716155198D+00 0.7369785762D-01 0.1365306273D+01 0.1289776243D+00 0.3965149986D+00 0.6794665242D+00 0.7288614510D+00 0.4978084880D+00 0.3489482278D+00 0.3013317422D+00 0.1174825823D+00 Atom O12 Shell 12 SP 6 bf 39 - 42 3.683989939726 -4.194380737916 0.109345814516 0.2637632524D+02 -0.9737395526D-02 -0.8104943356D-02 0.7595038780D+01 -0.7265876782D-01 -0.1715478915D-01 0.2987318908D+01 -0.1716155198D+00 0.7369785762D-01 0.1365306273D+01 0.1289776243D+00 0.3965149986D+00 0.6794665242D+00 0.7288614510D+00 0.4978084880D+00 0.3489482278D+00 0.3013317422D+00 0.1174825823D+00 Atom O13 Shell 13 SP 6 bf 43 - 46 3.683993475515 4.194379550777 0.109345063769 0.2637632524D+02 -0.9737395526D-02 -0.8104943356D-02 0.7595038780D+01 -0.7265876782D-01 -0.1715478915D-01 0.2987318908D+01 -0.1716155198D+00 0.7369785762D-01 0.1365306273D+01 0.1289776243D+00 0.3965149986D+00 0.6794665242D+00 0.7288614510D+00 0.4978084880D+00 0.3489482278D+00 0.3013317422D+00 0.1174825823D+00 Atom C14 Shell 14 SP 6 bf 47 - 50 -4.538617384051 1.438994680754 -0.974745331300 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom C15 Shell 15 SP 6 bf 51 - 54 -4.538617312138 -1.438993446187 -0.974745985661 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom H16 Shell 16 S 6 bf 55 - 55 -4.445663364053 2.162525773888 -2.966444076331 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom H17 Shell 17 S 6 bf 56 - 56 -6.380304269996 2.134567182150 -0.166675603448 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom H18 Shell 18 S 6 bf 57 - 57 -6.380303710882 -2.134566357102 -0.166675545299 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 58 - 58 -4.445664275273 -2.162523604175 -2.966445110372 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom H20 Shell 20 S 6 bf 59 - 59 -2.179585501042 4.619015220680 0.362237772436 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom H21 Shell 21 S 6 bf 60 - 60 -0.268777477424 -2.549125995772 -3.406427149255 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom H22 Shell 22 S 6 bf 61 - 61 -0.268777418832 2.549128488006 -3.406425160474 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom H23 Shell 23 S 6 bf 62 - 62 -2.179584692310 -4.619014518954 0.362234360516 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6221297013 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\diels alder 2\da_ts_endo_freq.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=915788. 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(RAM1) = -0.515048024855E-01 A.U. after 2 cycles NFock= 1 Conv=0.11D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 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=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=2.59D-01 Max=4.15D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.17D-02 Max=2.94D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=7.87D-03 Max=8.30D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=1.87D-03 Max=2.89D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=4.71D-04 Max=4.62D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=7.26D-05 Max=6.35D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=1.34D-05 Max=1.60D-04 NDo= 72 LinEq1: Iter= 7 NonCon= 72 RMS=2.71D-06 Max=2.57D-05 NDo= 72 LinEq1: Iter= 8 NonCon= 49 RMS=3.70D-07 Max=2.45D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 10 RMS=5.92D-08 Max=7.50D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 1 RMS=9.89D-09 Max=1.04D-07 NDo= 72 LinEq1: Iter= 11 NonCon= 0 RMS=1.29D-09 Max=6.50D-09 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 100.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55276 -1.45886 -1.44114 -1.36646 -1.22986 Alpha occ. eigenvalues -- -1.19320 -1.18303 -0.96999 -0.89294 -0.87034 Alpha occ. eigenvalues -- -0.83218 -0.81049 -0.68080 -0.66068 -0.64852 Alpha occ. eigenvalues -- -0.64367 -0.62922 -0.60027 -0.58563 -0.57162 Alpha occ. eigenvalues -- -0.55237 -0.54617 -0.54053 -0.52975 -0.52506 Alpha occ. eigenvalues -- -0.48001 -0.47292 -0.45832 -0.45296 -0.44566 Alpha occ. eigenvalues -- -0.42901 -0.42334 -0.36843 -0.34505 Alpha virt. eigenvalues -- -0.03570 -0.02014 0.02872 0.05602 0.06850 Alpha virt. eigenvalues -- 0.06914 0.09391 0.10660 0.11413 0.11629 Alpha virt. eigenvalues -- 0.11753 0.12817 0.13413 0.13822 0.14165 Alpha virt. eigenvalues -- 0.14322 0.14626 0.15075 0.15205 0.15540 Alpha virt. eigenvalues -- 0.15826 0.16197 0.17502 0.18343 0.19151 Alpha virt. eigenvalues -- 0.19772 0.22912 0.23248 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.55276 -1.45886 -1.44114 -1.36646 -1.22986 1 1 C 1S 0.15970 0.31984 0.01525 0.04305 -0.13542 2 1PX -0.00402 -0.03968 0.00257 -0.00820 0.02624 3 1PY 0.02423 0.05079 -0.00943 0.00437 -0.02792 4 1PZ -0.04882 -0.08107 -0.00689 -0.00718 0.00023 5 2 C 1S 0.15970 0.31984 -0.01525 0.04305 -0.13542 6 1PX -0.00402 -0.03968 -0.00257 -0.00820 0.02624 7 1PY -0.02423 -0.05079 -0.00943 -0.00437 0.02792 8 1PZ -0.04882 -0.08107 0.00689 -0.00718 0.00023 9 3 C 1S 0.16411 0.32432 -0.02866 0.04227 -0.06691 10 1PX 0.01292 -0.02511 -0.00933 -0.00834 0.04831 11 1PY -0.04563 -0.09020 -0.00090 -0.00723 0.02182 12 1PZ 0.00173 0.01981 0.00137 0.00709 -0.04770 13 4 C 1S 0.16411 0.32432 0.02866 0.04227 -0.06691 14 1PX 0.01292 -0.02511 0.00933 -0.00834 0.04831 15 1PY 0.04563 0.09020 -0.00090 0.00723 -0.02181 16 1PZ 0.00173 0.01981 -0.00137 0.00709 -0.04770 17 5 H 1S 0.04279 0.07927 0.00770 0.01248 -0.04090 18 6 H 1S 0.04279 0.07927 -0.00770 0.01248 -0.04090 19 7 C 1S 0.36851 -0.16733 -0.33429 0.06017 0.08397 20 1PX 0.02040 -0.07763 -0.07758 0.04097 -0.17730 21 1PY -0.06970 0.00008 -0.17617 0.29544 0.00657 22 1PZ 0.02057 -0.03353 -0.04936 0.02626 -0.12623 23 8 C 1S 0.27778 0.05449 -0.06803 -0.09187 0.49034 24 1PX 0.05579 -0.06935 -0.03331 -0.02351 0.04159 25 1PY -0.05363 -0.01291 -0.04522 0.05777 -0.11867 26 1PZ 0.05678 0.00641 -0.02264 -0.00698 -0.00509 27 9 C 1S 0.27778 0.05449 0.06803 -0.09187 0.49034 28 1PX 0.05579 -0.06935 0.03331 -0.02351 0.04159 29 1PY 0.05363 0.01290 -0.04522 -0.05777 0.11867 30 1PZ 0.05678 0.00641 0.02264 -0.00698 -0.00509 31 10 C 1S 0.36851 -0.16733 0.33429 0.06017 0.08397 32 1PX 0.02040 -0.07763 0.07758 0.04097 -0.17730 33 1PY 0.06970 -0.00008 -0.17617 -0.29544 -0.00657 34 1PZ 0.02057 -0.03353 0.04936 0.02626 -0.12623 35 11 O 1S 0.47890 -0.30212 0.00000 -0.45841 -0.47563 36 1PX -0.12402 0.04808 0.00000 0.09048 -0.01488 37 1PY 0.00000 0.00000 -0.12204 0.00000 0.00000 38 1PZ -0.08048 0.03869 0.00000 0.06069 -0.01316 39 12 O 1S 0.21635 -0.18757 0.54584 0.51076 -0.06533 40 1PX -0.03652 0.01657 -0.07297 -0.06202 -0.02905 41 1PY 0.09321 -0.06583 0.15915 0.10020 -0.01950 42 1PZ -0.02105 0.01400 -0.04516 -0.03821 -0.02206 43 13 O 1S 0.21635 -0.18757 -0.54584 0.51076 -0.06533 44 1PX -0.03652 0.01657 0.07297 -0.06202 -0.02905 45 1PY -0.09321 0.06583 0.15915 -0.10020 0.01950 46 1PZ -0.02105 0.01400 0.04516 -0.03821 -0.02206 47 14 C 1S 0.13037 0.31737 -0.00884 0.04588 -0.10832 48 1PX 0.03398 0.05781 -0.00423 0.00406 0.00983 49 1PY -0.01793 -0.04587 -0.00463 -0.00617 0.01943 50 1PZ 0.01922 0.04784 -0.00166 0.00799 -0.02794 51 15 C 1S 0.13037 0.31737 0.00884 0.04588 -0.10832 52 1PX 0.03398 0.05781 0.00423 0.00406 0.00983 53 1PY 0.01793 0.04587 -0.00463 0.00617 -0.01943 54 1PZ 0.01922 0.04784 0.00166 0.00799 -0.02794 55 16 H 1S 0.04217 0.09584 -0.00402 0.01255 -0.01956 56 17 H 1S 0.03755 0.09895 -0.00272 0.01603 -0.04617 57 18 H 1S 0.03755 0.09895 0.00272 0.01603 -0.04617 58 19 H 1S 0.04217 0.09584 0.00402 0.01255 -0.01956 59 20 H 1S 0.04767 0.08509 -0.01462 0.01425 -0.00934 60 21 H 1S 0.07382 0.03185 0.02617 -0.01335 0.15279 61 22 H 1S 0.07382 0.03185 -0.02617 -0.01335 0.15279 62 23 H 1S 0.04767 0.08509 0.01462 0.01425 -0.00934 6 7 8 9 10 O O O O O Eigenvalues -- -1.19320 -1.18303 -0.96999 -0.89294 -0.87034 1 1 C 1S -0.42176 -0.24259 0.04284 0.32077 -0.20724 2 1PX -0.02538 0.03661 -0.02533 0.01043 -0.07525 3 1PY -0.09728 0.14497 -0.02596 -0.18556 -0.21847 4 1PZ -0.00609 0.09303 -0.00679 -0.02516 -0.19208 5 2 C 1S -0.42176 0.24259 -0.04284 -0.32077 -0.20724 6 1PX -0.02538 -0.03661 0.02533 -0.01043 -0.07525 7 1PY 0.09728 0.14497 -0.02596 -0.18556 0.21847 8 1PZ -0.00609 -0.09303 0.00679 0.02516 -0.19208 9 3 C 1S -0.02466 0.48245 -0.07961 -0.05915 0.39290 10 1PX -0.12514 -0.01797 0.06530 -0.18036 0.01948 11 1PY 0.01754 -0.00556 0.00328 0.00665 0.10805 12 1PZ -0.16055 0.02121 -0.02528 -0.24532 -0.02039 13 4 C 1S -0.02466 -0.48245 0.07961 0.05915 0.39290 14 1PX -0.12514 0.01797 -0.06530 0.18036 0.01948 15 1PY -0.01754 -0.00556 0.00328 0.00665 -0.10805 16 1PZ -0.16055 -0.02121 0.02528 0.24532 -0.02039 17 5 H 1S -0.14688 -0.08760 0.01447 0.17199 -0.12015 18 6 H 1S -0.14688 0.08760 -0.01447 -0.17199 -0.12015 19 7 C 1S -0.00568 0.03549 0.37207 0.01324 -0.06593 20 1PX 0.02298 -0.05272 -0.10147 -0.00106 0.01364 21 1PY 0.00069 -0.02061 -0.11142 -0.00035 0.02225 22 1PZ -0.00346 -0.01639 -0.07079 -0.02320 0.02954 23 8 C 1S 0.00594 0.10857 0.32486 0.04767 -0.00367 24 1PX -0.01816 -0.02356 0.09828 -0.00506 -0.09292 25 1PY -0.00022 0.06039 0.17001 0.02702 0.03551 26 1PZ -0.02758 0.02661 0.04124 -0.02333 0.00842 27 9 C 1S 0.00594 -0.10856 -0.32486 -0.04767 -0.00367 28 1PX -0.01816 0.02356 -0.09828 0.00506 -0.09292 29 1PY 0.00022 0.06039 0.17001 0.02702 -0.03551 30 1PZ -0.02758 -0.02661 -0.04124 0.02334 0.00842 31 10 C 1S -0.00568 -0.03549 -0.37207 -0.01324 -0.06593 32 1PX 0.02298 0.05272 0.10147 0.00106 0.01364 33 1PY -0.00069 -0.02061 -0.11142 -0.00035 -0.02225 34 1PZ -0.00346 0.01639 0.07079 0.02320 0.02954 35 11 O 1S 0.04824 0.00000 0.00000 0.00000 0.08953 36 1PX 0.00679 0.00000 0.00000 0.00000 0.04822 37 1PY 0.00000 0.00359 0.25374 -0.00010 0.00000 38 1PZ -0.00552 0.00000 0.00000 0.00000 0.04021 39 12 O 1S 0.01458 0.07545 0.30069 0.00464 0.02516 40 1PX 0.00501 0.00995 0.05930 -0.00084 0.00561 41 1PY 0.00225 0.00675 -0.09766 -0.00154 -0.01801 42 1PZ -0.00273 0.00046 0.04011 0.01115 0.01306 43 13 O 1S 0.01458 -0.07545 -0.30069 -0.00464 0.02516 44 1PX 0.00501 -0.00996 -0.05930 0.00084 0.00561 45 1PY -0.00225 0.00675 -0.09766 -0.00154 0.01801 46 1PZ -0.00273 -0.00046 -0.04011 -0.01115 0.01306 47 14 C 1S 0.43054 0.25083 -0.09326 0.36452 -0.17864 48 1PX -0.02292 0.07079 -0.00284 -0.00802 0.16329 49 1PY -0.08282 0.12603 -0.04525 0.17109 0.16087 50 1PZ -0.03282 0.05421 -0.02078 -0.02558 0.09820 51 15 C 1S 0.43054 -0.25083 0.09326 -0.36452 -0.17864 52 1PX -0.02292 -0.07079 0.00284 0.00802 0.16329 53 1PY 0.08282 0.12603 -0.04525 0.17109 -0.16087 54 1PZ -0.03282 -0.05421 0.02078 0.02558 0.09820 55 16 H 1S 0.16478 0.09441 -0.03007 0.19093 -0.08803 56 17 H 1S 0.15308 0.09460 -0.04621 0.17206 -0.10045 57 18 H 1S 0.15308 -0.09460 0.04621 -0.17206 -0.10045 58 19 H 1S 0.16478 -0.09441 0.03007 -0.19093 -0.08803 59 20 H 1S -0.00245 0.18220 -0.02049 -0.01985 0.22290 60 21 H 1S 0.02201 -0.06188 -0.14651 -0.04843 0.02920 61 22 H 1S 0.02201 0.06188 0.14651 0.04843 0.02920 62 23 H 1S -0.00245 -0.18220 0.02049 0.01985 0.22290 11 12 13 14 15 O O O O O Eigenvalues -- -0.83218 -0.81049 -0.68080 -0.66068 -0.64852 1 1 C 1S -0.03180 -0.04140 0.04316 0.02453 0.22413 2 1PX 0.01393 -0.01506 0.11635 0.13298 0.04529 3 1PY 0.01778 -0.06413 -0.06523 -0.17252 -0.10876 4 1PZ -0.00491 -0.03590 0.17733 0.19754 0.12106 5 2 C 1S 0.03180 -0.04140 0.04316 0.02453 -0.22413 6 1PX -0.01393 -0.01506 0.11635 0.13298 -0.04529 7 1PY 0.01778 0.06413 0.06523 0.17252 -0.10876 8 1PZ 0.00491 -0.03590 0.17733 0.19754 -0.12106 9 3 C 1S 0.01595 0.07111 -0.00367 0.02988 0.22682 10 1PX -0.06137 -0.02007 0.05235 0.03928 0.03973 11 1PY -0.01126 0.04168 0.19059 0.27462 0.14604 12 1PZ 0.03394 0.03261 -0.05925 0.00181 -0.11940 13 4 C 1S -0.01595 0.07111 -0.00367 0.02988 -0.22682 14 1PX 0.06137 -0.02007 0.05235 0.03928 -0.03973 15 1PY -0.01126 -0.04168 -0.19059 -0.27462 0.14604 16 1PZ -0.03394 0.03261 -0.05925 0.00181 0.11940 17 5 H 1S -0.01790 -0.01668 0.15653 0.20033 0.21729 18 6 H 1S 0.01790 -0.01668 0.15653 0.20033 -0.21729 19 7 C 1S 0.16031 0.34142 0.05975 -0.05937 -0.07528 20 1PX 0.26351 -0.08385 0.04792 -0.10297 0.08379 21 1PY -0.15029 -0.01901 0.22544 -0.18189 -0.14238 22 1PZ 0.18140 -0.04128 0.00937 0.02017 0.06485 23 8 C 1S -0.27163 -0.20033 0.02893 -0.01951 0.05069 24 1PX 0.01414 0.22899 -0.09538 0.07581 -0.08967 25 1PY -0.15790 0.15600 0.19406 -0.04274 0.02622 26 1PZ 0.03573 0.19898 -0.14138 0.07471 -0.03353 27 9 C 1S 0.27163 -0.20033 0.02893 -0.01951 -0.05069 28 1PX -0.01414 0.22899 -0.09538 0.07581 0.08967 29 1PY -0.15790 -0.15600 -0.19406 0.04274 0.02622 30 1PZ -0.03573 0.19898 -0.14138 0.07471 0.03353 31 10 C 1S -0.16031 0.34142 0.05975 -0.05937 0.07528 32 1PX -0.26351 -0.08385 0.04792 -0.10297 -0.08379 33 1PY -0.15029 0.01901 -0.22544 0.18189 -0.14238 34 1PZ -0.18140 -0.04128 0.00937 0.02017 -0.06485 35 11 O 1S 0.00000 -0.29244 0.12318 -0.06604 0.00000 36 1PX 0.00000 -0.21578 0.22644 -0.21237 0.00000 37 1PY 0.52127 0.00000 0.00000 0.00000 0.19365 38 1PZ 0.00000 -0.13504 0.12967 -0.03151 0.00000 39 12 O 1S 0.14899 -0.22450 -0.19974 0.16908 -0.09410 40 1PX -0.07329 -0.10760 -0.13740 0.07258 -0.15244 41 1PY -0.17974 0.16082 0.21424 -0.22454 0.07864 42 1PZ -0.05376 -0.06146 -0.09677 0.11343 -0.10484 43 13 O 1S -0.14899 -0.22450 -0.19974 0.16908 0.09410 44 1PX 0.07329 -0.10760 -0.13740 0.07258 0.15244 45 1PY -0.17974 -0.16082 -0.21424 0.22454 0.07863 46 1PZ 0.05376 -0.06146 -0.09677 0.11343 0.10484 47 14 C 1S 0.07174 0.01727 0.00271 0.01916 -0.18661 48 1PX -0.01578 -0.02820 -0.03341 -0.14173 0.15535 49 1PY 0.03304 0.02088 0.08749 0.12471 -0.06108 50 1PZ 0.01638 0.04814 -0.15787 -0.11497 0.05917 51 15 C 1S -0.07174 0.01727 0.00271 0.01916 0.18661 52 1PX 0.01578 -0.02820 -0.03341 -0.14173 -0.15535 53 1PY 0.03304 -0.02088 -0.08749 -0.12471 -0.06108 54 1PZ -0.01638 0.04814 -0.15787 -0.11497 -0.05917 55 16 H 1S 0.02033 -0.02542 0.12981 0.10583 -0.13091 56 17 H 1S 0.04608 0.03559 0.00220 0.09340 -0.17436 57 18 H 1S -0.04608 0.03559 0.00220 0.09340 0.17436 58 19 H 1S -0.02033 -0.02542 0.12981 0.10583 0.13091 59 20 H 1S -0.01109 0.05068 0.13219 0.19345 0.21883 60 21 H 1S 0.18430 -0.16388 0.18370 -0.06961 -0.07861 61 22 H 1S -0.18430 -0.16388 0.18370 -0.06961 0.07861 62 23 H 1S 0.01109 0.05068 0.13219 0.19345 -0.21883 16 17 18 19 20 O O O O O Eigenvalues -- -0.64367 -0.62922 -0.60027 -0.58563 -0.57162 1 1 C 1S -0.02555 0.12996 0.00718 -0.00112 0.00490 2 1PX 0.10121 0.04352 0.08325 -0.02038 0.02628 3 1PY 0.04299 -0.06059 0.15395 -0.06912 -0.28488 4 1PZ -0.06565 0.07365 0.03905 0.07256 -0.23517 5 2 C 1S -0.02555 -0.12996 0.00718 -0.00112 0.00490 6 1PX 0.10121 -0.04352 0.08325 -0.02038 0.02628 7 1PY -0.04299 -0.06059 -0.15395 0.06912 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0.03374 -0.00684 28 1PX -0.13815 -0.04582 -0.06238 -0.11591 -0.03608 29 1PY 0.01394 -0.07291 -0.01686 0.31042 0.06647 30 1PZ 0.18078 -0.08892 0.01397 -0.10237 0.02836 31 10 C 1S 0.00733 -0.09146 0.03716 0.02479 -0.00813 32 1PX -0.19294 0.05250 0.14522 0.24659 0.08626 33 1PY -0.03777 0.28052 0.11564 0.01833 -0.00322 34 1PZ 0.32730 0.01796 -0.04150 0.21119 -0.03119 35 11 O 1S 0.01142 0.00000 -0.14775 -0.17900 -0.01874 36 1PX -0.24370 0.00000 -0.13030 -0.18915 0.08461 37 1PY 0.00000 -0.27523 0.00000 0.00000 0.00000 38 1PZ 0.44106 0.00000 -0.32103 -0.04309 -0.13303 39 12 O 1S -0.02913 0.19551 0.01741 -0.08857 -0.01311 40 1PX -0.17705 0.26374 0.17249 0.16790 0.07557 41 1PY 0.03982 -0.22818 0.04523 0.34383 0.05682 42 1PZ 0.23541 0.15268 -0.01511 0.16385 -0.03697 43 13 O 1S -0.02913 -0.19551 0.01741 -0.08857 -0.01311 44 1PX -0.17704 -0.26374 0.17249 0.16790 0.07558 45 1PY -0.03982 -0.22818 -0.04523 -0.34383 -0.05683 46 1PZ 0.23541 -0.15268 -0.01511 0.16385 -0.03697 47 14 C 1S 0.00606 -0.07665 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0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.265265 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.140039 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.140039 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.909897 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.900622 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.900622 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 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 0.909897 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.861276 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.826732 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.826732 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.861276 Mulliken charges: 1 1 C -0.150354 2 C -0.150354 3 C -0.083420 4 C -0.083420 5 H 0.152715 6 H 0.152715 7 C 0.321116 8 C -0.206895 9 C -0.206894 10 C 0.321116 11 O -0.258664 12 O -0.265265 13 O -0.265265 14 C -0.140039 15 C -0.140039 16 H 0.090103 17 H 0.099378 18 H 0.099378 19 H 0.090103 20 H 0.138724 21 H 0.173268 22 H 0.173268 23 H 0.138724 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002361 2 C 0.002361 3 C 0.055304 4 C 0.055304 7 C 0.321116 8 C -0.033627 9 C -0.033626 10 C 0.321116 11 O -0.258664 12 O -0.265265 13 O -0.265265 14 C 0.049443 15 C 0.049443 APT charges: 1 1 C -0.188995 2 C -0.188996 3 C -0.066517 4 C -0.066518 5 H 0.147449 6 H 0.147449 7 C 1.115001 8 C -0.150692 9 C -0.150690 10 C 1.115000 11 O -0.809748 12 O -0.711024 13 O -0.711024 14 C -0.041900 15 C -0.041900 16 H 0.036084 17 H 0.050500 18 H 0.050500 19 H 0.036084 20 H 0.098173 21 H 0.116794 22 H 0.116794 23 H 0.098173 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.041546 2 C -0.041547 3 C 0.031656 4 C 0.031655 7 C 1.115001 8 C -0.033897 9 C -0.033896 10 C 1.115000 11 O -0.809748 12 O -0.711024 13 O -0.711024 14 C 0.044684 15 C 0.044684 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.8572 Y= 0.0000 Z= -1.9278 Tot= 6.1663 N-N= 4.686221297013D+02 E-N=-8.394476641502D+02 KE=-4.711706060921D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.552762 -1.375346 2 O -1.458859 -1.329350 3 O -1.441144 -1.216359 4 O -1.366463 -1.144875 5 O -1.229859 -1.107351 6 O -1.193201 -1.116119 7 O -1.183028 -1.103150 8 O -0.969995 -0.881480 9 O -0.892941 -0.838912 10 O -0.870345 -0.818084 11 O -0.832184 -0.756422 12 O -0.810487 -0.750106 13 O -0.680802 -0.643566 14 O -0.660682 -0.628242 15 O -0.648516 -0.641990 16 O -0.643669 -0.595300 17 O -0.629220 -0.596535 18 O -0.600269 -0.573476 19 O -0.585630 -0.525010 20 O -0.571620 -0.501759 21 O -0.552367 -0.517265 22 O -0.546171 -0.515958 23 O -0.540530 -0.510719 24 O -0.529753 -0.515294 25 O -0.525063 -0.510250 26 O -0.480014 -0.467949 27 O -0.472916 -0.496352 28 O -0.458319 -0.447348 29 O -0.452964 -0.426350 30 O -0.445665 -0.441760 31 O -0.429011 -0.393958 32 O -0.423339 -0.394598 33 O -0.368432 -0.388058 34 O -0.345052 -0.389240 35 V -0.035699 -0.295900 36 V -0.020144 -0.298246 37 V 0.028718 -0.261585 38 V 0.056023 -0.225882 39 V 0.068499 -0.247486 40 V 0.069144 -0.244416 41 V 0.093909 -0.254603 42 V 0.106600 -0.209067 43 V 0.114132 -0.243349 44 V 0.116290 -0.246623 45 V 0.117534 -0.282053 46 V 0.128173 -0.301963 47 V 0.134128 -0.287898 48 V 0.138220 -0.203860 49 V 0.141648 -0.218980 50 V 0.143222 -0.266464 51 V 0.146257 -0.265038 52 V 0.150754 -0.270578 53 V 0.152054 -0.239432 54 V 0.155404 -0.249329 55 V 0.158260 -0.245567 56 V 0.161968 -0.216415 57 V 0.175016 -0.214906 58 V 0.183429 -0.171003 59 V 0.191506 -0.191138 60 V 0.197715 -0.109579 61 V 0.229120 -0.078743 62 V 0.232482 -0.087478 Total kinetic energy from orbitals=-4.711706060921D+01 Exact polarizability: 98.589 0.000 121.594 -0.849 0.000 82.627 Approx polarizability: 66.325 0.000 116.029 -0.815 0.000 72.225 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 --- -806.3855 -1.5428 -1.3446 -0.3823 -0.0104 0.5224 Low frequencies --- 1.5210 62.4318 111.7386 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 18.5149981 23.5738259 8.9854202 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 -- -806.3855 62.4318 111.7386 Red. masses -- 6.7021 4.3327 6.8013 Frc consts -- 2.5677 0.0099 0.0500 IR Inten -- 71.5723 1.5333 3.4382 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.09 -0.06 -0.06 -0.16 -0.06 0.27 0.00 -0.11 2 6 -0.02 0.09 -0.06 0.06 -0.16 0.06 0.27 0.00 -0.11 3 6 -0.24 0.07 0.25 0.09 -0.03 0.12 0.13 0.00 -0.05 4 6 -0.24 -0.07 0.25 -0.09 -0.03 -0.12 0.13 0.00 -0.05 5 1 0.22 0.05 -0.10 -0.11 -0.27 -0.09 0.38 0.00 -0.17 6 1 0.22 -0.05 -0.10 0.11 -0.27 0.09 0.38 0.00 -0.17 7 6 0.02 0.00 0.01 -0.02 0.02 -0.08 -0.11 0.00 0.01 8 6 0.23 -0.12 -0.23 -0.02 -0.06 -0.03 0.01 0.00 -0.17 9 6 0.23 0.12 -0.23 0.02 -0.06 0.03 0.01 0.00 -0.17 10 6 0.02 0.00 0.01 0.02 0.02 0.08 -0.11 0.00 0.01 11 8 0.02 0.00 0.03 0.00 0.07 0.00 -0.17 0.00 0.10 12 8 -0.01 0.00 0.00 0.03 0.05 0.19 -0.20 -0.01 0.15 13 8 -0.01 0.00 0.00 -0.03 0.05 -0.19 -0.20 0.01 0.15 14 6 0.01 0.00 0.00 0.01 0.11 0.11 0.04 0.00 0.07 15 6 0.01 0.00 0.00 -0.01 0.11 -0.11 0.04 0.00 0.07 16 1 0.08 0.01 0.01 -0.07 0.27 0.17 -0.06 0.00 0.06 17 1 -0.04 -0.02 -0.08 0.06 0.07 0.25 0.09 0.00 0.17 18 1 -0.04 0.02 -0.08 -0.06 0.07 -0.25 0.09 0.00 0.17 19 1 0.08 -0.01 0.01 0.07 0.27 -0.17 -0.06 0.00 0.06 20 1 -0.06 0.02 0.03 0.18 -0.04 0.19 0.12 0.00 -0.07 21 1 -0.28 -0.12 0.26 0.09 -0.10 0.03 0.04 -0.01 -0.17 22 1 -0.28 0.12 0.26 -0.09 -0.10 -0.03 0.04 0.01 -0.17 23 1 -0.06 -0.02 0.03 -0.18 -0.04 -0.19 0.12 0.00 -0.07 4 5 6 A A A Frequencies -- 113.6032 166.3793 188.0487 Red. masses -- 7.1834 15.5206 2.2253 Frc consts -- 0.0546 0.2531 0.0464 IR Inten -- 0.2325 0.9929 0.4173 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.08 0.04 0.05 0.00 -0.01 0.02 0.08 0.00 2 6 0.07 0.08 -0.04 0.05 0.00 -0.01 -0.02 0.08 0.00 3 6 0.11 0.07 -0.06 0.02 0.00 -0.01 -0.09 0.05 0.03 4 6 -0.11 0.07 0.06 0.02 0.00 -0.01 0.09 0.05 -0.03 5 1 -0.15 0.07 0.08 0.07 0.00 -0.03 0.00 0.09 0.02 6 1 0.15 0.07 -0.08 0.07 0.00 -0.03 0.00 0.09 -0.02 7 6 -0.11 -0.08 0.02 -0.07 0.00 0.08 -0.01 -0.03 0.00 8 6 -0.02 -0.18 -0.05 0.00 0.00 -0.02 -0.01 -0.02 0.00 9 6 0.02 -0.18 0.05 0.00 0.00 -0.02 0.01 -0.02 0.00 10 6 0.11 -0.08 -0.02 -0.07 0.00 0.08 0.01 -0.03 0.00 11 8 0.00 -0.01 0.00 -0.44 0.00 0.64 0.00 -0.03 0.00 12 8 0.32 -0.02 -0.15 0.21 0.01 -0.36 -0.01 -0.04 0.01 13 8 -0.32 -0.02 0.15 0.21 -0.01 -0.36 0.01 -0.04 -0.01 14 6 0.02 0.14 0.02 0.01 0.00 0.02 -0.13 -0.01 0.12 15 6 -0.02 0.14 -0.02 0.01 0.00 0.02 0.13 -0.01 -0.12 16 1 -0.06 0.16 0.02 -0.01 0.00 0.02 -0.38 0.17 0.18 17 1 0.07 0.16 0.12 0.01 0.00 0.04 -0.11 -0.24 0.37 18 1 -0.07 0.16 -0.12 0.01 0.00 0.04 0.11 -0.24 -0.37 19 1 0.06 0.16 -0.02 -0.01 0.00 0.02 0.38 0.17 -0.18 20 1 0.24 0.05 -0.13 0.01 0.00 -0.01 -0.11 0.05 -0.03 21 1 0.02 -0.26 0.12 0.04 0.00 -0.04 0.06 -0.02 -0.04 22 1 -0.02 -0.26 -0.12 0.04 0.00 -0.04 -0.06 -0.02 0.04 23 1 -0.24 0.05 0.13 0.01 0.00 -0.01 0.11 0.05 0.03 7 8 9 A A A Frequencies -- 221.7805 241.4432 340.3415 Red. masses -- 4.0734 3.2214 3.0427 Frc consts -- 0.1180 0.1106 0.2077 IR Inten -- 4.6957 0.6168 0.4191 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.00 -0.17 -0.12 -0.02 0.08 0.15 0.00 -0.05 2 6 0.09 0.00 -0.17 0.12 -0.02 -0.08 0.15 0.00 -0.05 3 6 -0.10 0.00 -0.09 0.16 -0.08 -0.15 -0.08 0.03 0.07 4 6 -0.10 0.00 -0.09 -0.16 -0.08 0.15 -0.08 -0.03 0.07 5 1 0.24 0.00 -0.26 -0.24 0.00 0.17 0.31 0.00 -0.14 6 1 0.24 0.00 -0.26 0.24 0.00 -0.17 0.31 0.00 -0.14 7 6 0.05 0.00 0.05 0.03 0.05 0.02 -0.04 0.00 0.06 8 6 0.02 0.00 0.07 0.00 0.07 0.01 -0.09 0.00 0.14 9 6 0.02 0.00 0.07 0.00 0.07 -0.01 -0.09 0.00 0.14 10 6 0.05 0.00 0.05 -0.03 0.05 -0.02 -0.04 0.00 0.06 11 8 0.07 0.00 0.02 0.00 0.03 0.00 0.03 0.00 -0.03 12 8 0.10 0.02 0.05 -0.05 0.03 -0.04 -0.03 -0.02 -0.04 13 8 0.10 -0.02 0.05 0.05 0.03 0.04 -0.03 0.02 -0.04 14 6 -0.22 0.00 0.07 -0.02 -0.07 0.06 0.07 0.00 -0.11 15 6 -0.22 0.00 0.07 0.02 -0.07 -0.06 0.07 0.00 -0.11 16 1 -0.36 0.00 0.06 -0.28 0.01 0.08 0.28 -0.01 -0.11 17 1 -0.15 0.01 0.22 0.09 -0.13 0.35 -0.03 0.00 -0.33 18 1 -0.15 -0.01 0.22 -0.09 -0.13 -0.35 -0.03 0.00 -0.33 19 1 -0.36 0.00 0.06 0.28 0.01 -0.08 0.28 0.01 -0.11 20 1 -0.14 0.00 -0.11 0.16 -0.08 -0.20 -0.21 0.06 0.15 21 1 0.04 0.01 0.05 -0.08 0.06 0.05 -0.07 0.00 0.13 22 1 0.04 -0.01 0.05 0.08 0.06 -0.05 -0.07 0.00 0.13 23 1 -0.14 0.00 -0.11 -0.16 -0.08 0.20 -0.21 -0.06 0.15 10 11 12 A A A Frequencies -- 392.2924 447.5281 492.3748 Red. masses -- 10.8463 7.7056 2.1132 Frc consts -- 0.9834 0.9093 0.3018 IR Inten -- 18.4977 0.2209 0.3116 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 0.03 0.03 0.02 0.00 0.17 0.01 -0.08 2 6 0.04 0.00 0.03 -0.03 0.02 0.00 -0.17 0.01 0.08 3 6 -0.03 0.01 0.06 0.06 0.00 -0.07 0.09 -0.03 -0.06 4 6 -0.03 -0.01 0.06 -0.06 0.00 0.07 -0.09 -0.03 0.06 5 1 0.07 0.00 0.01 0.10 0.06 -0.02 0.53 0.06 -0.26 6 1 0.07 0.00 0.01 -0.10 0.06 0.02 -0.53 0.06 0.26 7 6 -0.14 0.01 -0.11 -0.13 -0.08 0.29 0.00 0.01 -0.02 8 6 -0.17 0.02 -0.10 -0.20 0.02 0.32 0.00 -0.01 -0.02 9 6 -0.17 -0.02 -0.10 0.20 0.02 -0.32 0.00 -0.01 0.02 10 6 -0.14 -0.01 -0.11 0.13 -0.08 -0.29 0.00 0.01 0.02 11 8 -0.25 0.00 -0.15 0.00 -0.07 0.00 0.00 0.01 0.00 12 8 0.32 0.28 0.22 0.03 0.01 0.16 -0.01 0.00 -0.02 13 8 0.32 -0.28 0.22 -0.03 0.01 -0.16 0.01 0.00 0.02 14 6 0.05 0.00 -0.05 0.00 0.04 -0.03 0.01 0.01 0.01 15 6 0.05 0.00 -0.05 0.00 0.04 0.03 -0.01 0.01 -0.01 16 1 0.17 -0.01 -0.05 -0.03 0.01 -0.04 -0.14 0.04 0.02 17 1 -0.01 0.00 -0.18 0.02 0.08 -0.01 0.09 0.01 0.19 18 1 -0.01 0.00 -0.18 -0.02 0.08 0.01 -0.09 0.01 -0.19 19 1 0.17 0.01 -0.05 0.03 0.01 0.04 0.14 0.04 -0.02 20 1 -0.10 0.02 0.12 0.02 0.02 -0.02 0.13 -0.03 -0.06 21 1 -0.20 0.01 -0.11 0.09 0.18 -0.37 -0.03 -0.05 0.07 22 1 -0.20 -0.01 -0.11 -0.09 0.18 0.37 0.03 -0.05 -0.07 23 1 -0.10 -0.02 0.12 -0.02 0.02 0.02 -0.13 -0.03 0.06 13 14 15 A A A Frequencies -- 549.6574 583.1998 600.5820 Red. masses -- 6.4142 5.5391 5.4332 Frc consts -- 1.1418 1.1100 1.1547 IR Inten -- 11.8653 0.8281 0.7992 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 0.06 -0.10 0.18 -0.17 -0.11 -0.02 -0.19 2 6 -0.01 -0.06 -0.06 0.10 0.18 0.17 -0.11 0.02 -0.19 3 6 -0.04 -0.02 -0.04 0.09 0.06 0.12 0.05 0.31 -0.02 4 6 0.04 -0.02 0.04 -0.09 0.06 -0.12 0.05 -0.31 -0.02 5 1 -0.05 -0.02 0.12 -0.09 0.04 -0.26 -0.15 0.19 -0.01 6 1 0.05 -0.02 -0.12 0.09 0.04 0.26 -0.15 -0.19 -0.01 7 6 -0.23 0.13 -0.04 -0.09 0.04 0.00 -0.07 0.00 0.08 8 6 -0.19 -0.13 -0.01 -0.06 -0.05 0.02 -0.04 -0.01 0.05 9 6 0.19 -0.13 0.01 0.06 -0.05 -0.02 -0.04 0.01 0.05 10 6 0.23 0.13 0.04 0.09 0.04 0.00 -0.07 0.00 0.08 11 8 0.00 0.20 0.00 0.00 0.06 0.00 0.01 0.00 -0.06 12 8 -0.19 -0.09 -0.09 -0.05 -0.03 -0.02 0.02 0.01 -0.02 13 8 0.19 -0.09 0.09 0.05 -0.03 0.02 0.02 -0.01 -0.02 14 6 -0.06 0.09 -0.06 0.18 -0.20 0.12 0.15 0.03 0.11 15 6 0.06 0.09 0.06 -0.18 -0.20 -0.12 0.15 -0.03 0.11 16 1 -0.05 0.05 -0.07 0.28 -0.17 0.12 -0.11 -0.03 0.08 17 1 -0.08 0.10 -0.12 0.19 -0.14 0.08 0.16 -0.13 0.28 18 1 0.08 0.10 0.12 -0.19 -0.14 -0.08 0.16 0.13 0.28 19 1 0.05 0.05 0.07 -0.28 -0.17 -0.12 -0.11 0.03 0.08 20 1 0.03 -0.02 0.02 -0.06 0.06 -0.06 0.07 0.30 0.00 21 1 0.32 -0.33 0.11 0.12 -0.09 -0.01 -0.06 0.00 0.06 22 1 -0.32 -0.33 -0.11 -0.12 -0.09 0.01 -0.06 0.00 0.06 23 1 -0.03 -0.02 -0.02 0.06 0.06 0.06 0.07 -0.30 0.00 16 17 18 A A A Frequencies -- 677.8534 698.3406 732.3191 Red. masses -- 7.2713 12.1320 5.9005 Frc consts -- 1.9685 3.4859 1.8644 IR Inten -- 6.6280 1.3980 5.9369 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.05 0.00 0.00 -0.01 0.01 0.00 -0.01 2 6 0.01 0.01 0.05 0.00 0.00 -0.01 -0.01 0.00 0.01 3 6 0.03 -0.11 -0.02 0.00 0.02 0.00 -0.03 -0.01 0.02 4 6 0.03 0.11 -0.02 0.00 -0.02 0.00 0.03 -0.01 -0.02 5 1 0.02 -0.06 0.00 -0.01 0.01 0.00 0.02 -0.01 -0.01 6 1 0.02 0.06 0.00 -0.01 -0.01 0.00 -0.02 -0.01 0.01 7 6 -0.26 -0.04 0.36 0.06 -0.39 -0.06 -0.09 0.05 0.31 8 6 0.05 -0.03 -0.11 -0.11 -0.03 -0.04 0.22 -0.17 -0.11 9 6 0.05 0.03 -0.11 -0.11 0.03 -0.04 -0.22 -0.17 0.11 10 6 -0.26 0.04 0.36 0.06 0.39 -0.06 0.09 0.05 -0.31 11 8 0.13 0.00 -0.18 0.33 0.00 0.26 0.00 0.02 0.00 12 8 0.05 0.06 -0.09 -0.13 0.37 -0.06 -0.09 0.10 0.03 13 8 0.05 -0.06 -0.09 -0.13 -0.37 -0.06 0.09 0.10 -0.03 14 6 -0.02 -0.01 -0.02 0.01 0.00 0.00 -0.01 0.00 0.02 15 6 -0.02 0.01 -0.02 0.01 0.00 0.00 0.01 0.00 -0.02 16 1 -0.03 0.04 0.00 0.01 0.00 0.00 0.02 0.03 0.03 17 1 0.02 0.01 0.04 0.00 0.00 0.00 -0.02 -0.02 0.01 18 1 0.02 -0.01 0.04 0.00 0.00 0.00 0.02 -0.02 -0.01 19 1 -0.03 -0.04 0.00 0.01 0.00 0.00 -0.02 0.03 -0.03 20 1 0.21 -0.15 -0.18 0.00 0.02 0.02 0.15 -0.05 -0.12 21 1 0.31 -0.09 -0.15 0.01 -0.25 0.13 -0.41 -0.19 0.20 22 1 0.31 0.09 -0.15 0.01 0.25 0.13 0.41 -0.19 -0.20 23 1 0.21 0.15 -0.18 0.00 -0.02 0.02 -0.15 -0.05 0.12 19 20 21 A A A Frequencies -- 773.3498 800.3255 801.8202 Red. masses -- 6.3595 1.2579 1.1393 Frc consts -- 2.2409 0.4747 0.4316 IR Inten -- 2.2953 0.9286 62.5592 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.02 0.01 0.01 -0.02 -0.06 -0.01 0.01 2 6 0.00 -0.03 -0.02 0.01 -0.01 -0.02 -0.06 0.01 0.01 3 6 0.02 0.02 -0.01 0.00 0.04 0.00 0.01 0.00 0.00 4 6 -0.02 0.02 0.01 0.00 -0.04 0.00 0.01 0.00 0.00 5 1 0.04 -0.03 -0.01 -0.12 0.02 0.07 0.40 0.06 -0.22 6 1 -0.04 -0.03 0.01 -0.12 -0.02 0.07 0.40 -0.06 -0.22 7 6 -0.25 -0.05 0.07 0.00 0.00 0.00 0.00 0.00 -0.01 8 6 -0.01 0.27 -0.24 0.01 0.02 -0.02 -0.01 -0.01 0.03 9 6 0.01 0.27 0.24 0.01 -0.02 -0.02 -0.01 0.01 0.03 10 6 0.25 -0.05 -0.07 0.00 0.00 0.00 0.00 0.00 -0.01 11 8 0.00 -0.02 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 12 8 0.05 -0.15 0.08 0.00 0.00 0.00 0.00 0.00 0.00 13 8 -0.05 -0.15 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.02 -0.01 0.00 -0.05 0.00 0.08 0.00 0.01 0.02 15 6 -0.02 -0.01 0.00 -0.05 0.00 0.08 0.00 -0.01 0.02 16 1 -0.03 0.00 0.01 0.35 -0.26 -0.02 0.12 -0.08 -0.01 17 1 0.04 -0.01 0.06 -0.11 0.24 -0.34 -0.03 0.07 -0.12 18 1 -0.04 -0.01 -0.06 -0.11 -0.24 -0.34 -0.03 -0.07 -0.12 19 1 0.03 0.00 -0.01 0.35 0.26 -0.02 0.12 0.08 -0.01 20 1 -0.13 0.05 0.12 -0.06 0.05 0.03 0.39 -0.08 -0.27 21 1 -0.19 0.26 0.34 0.23 0.03 -0.19 -0.08 0.01 0.06 22 1 0.19 0.26 -0.34 0.23 -0.03 -0.19 -0.08 -0.01 0.06 23 1 0.13 0.05 -0.12 -0.06 -0.05 0.03 0.39 0.08 -0.27 22 23 24 A A A Frequencies -- 879.6767 895.8290 974.0039 Red. masses -- 1.5251 1.1396 1.5957 Frc consts -- 0.6953 0.5388 0.8919 IR Inten -- 1.6594 15.7497 0.1912 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 0.08 -0.05 0.01 0.04 0.10 -0.04 0.03 2 6 0.01 -0.04 -0.08 -0.05 -0.01 0.04 -0.10 -0.04 -0.03 3 6 0.02 0.08 -0.02 -0.02 0.02 0.01 -0.01 0.08 0.01 4 6 -0.02 0.08 0.02 -0.02 -0.02 0.01 0.01 0.08 -0.01 5 1 0.17 -0.01 -0.01 0.35 0.05 -0.18 -0.22 -0.05 0.21 6 1 -0.17 -0.01 0.01 0.35 -0.05 -0.18 0.22 -0.05 -0.21 7 6 0.01 0.00 0.01 0.01 0.00 -0.01 -0.02 0.00 0.00 8 6 0.01 -0.04 0.00 0.00 0.02 -0.02 0.05 0.00 -0.01 9 6 -0.01 -0.04 0.00 0.00 -0.02 -0.02 -0.05 0.00 0.01 10 6 -0.01 0.00 -0.01 0.01 0.00 -0.01 0.02 0.00 0.00 11 8 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.02 0.00 12 8 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 13 8 0.01 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 14 6 0.07 -0.02 -0.01 0.02 0.00 -0.01 0.07 -0.03 -0.01 15 6 -0.07 -0.02 0.01 0.02 0.00 -0.01 -0.07 -0.03 0.01 16 1 -0.12 -0.02 -0.01 -0.06 0.09 0.03 -0.09 -0.07 -0.02 17 1 0.15 -0.02 0.19 0.01 -0.11 0.09 0.12 -0.03 0.14 18 1 -0.15 -0.02 -0.19 0.01 0.11 0.09 -0.12 -0.03 -0.14 19 1 0.12 -0.02 0.01 -0.06 -0.09 0.03 0.09 -0.07 0.02 20 1 -0.45 0.18 0.37 -0.21 0.06 0.19 0.32 0.01 -0.14 21 1 0.02 -0.06 0.00 0.35 0.09 -0.31 0.30 0.15 -0.31 22 1 -0.02 -0.06 0.00 0.35 -0.09 -0.31 -0.30 0.15 0.31 23 1 0.45 0.18 -0.37 -0.21 -0.06 0.19 -0.32 0.01 0.14 25 26 27 A A A Frequencies -- 980.7586 982.9024 995.1547 Red. masses -- 1.3121 1.4263 1.8998 Frc consts -- 0.7436 0.8119 1.1085 IR Inten -- 1.7849 6.1689 0.0641 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 0.00 -0.11 -0.02 0.07 0.04 -0.06 0.08 2 6 0.05 0.00 0.00 0.11 -0.02 -0.07 -0.04 -0.06 -0.08 3 6 -0.06 0.04 0.05 -0.02 0.02 0.01 0.00 0.12 0.00 4 6 -0.06 -0.04 0.05 0.02 0.02 -0.01 0.00 0.12 0.00 5 1 -0.19 -0.01 0.14 0.49 0.03 -0.26 0.10 -0.08 0.02 6 1 -0.19 0.01 0.14 -0.49 0.03 0.26 -0.10 -0.08 -0.02 7 6 0.01 0.00 -0.02 -0.01 0.00 0.00 0.02 0.00 -0.01 8 6 -0.01 0.00 0.03 0.03 0.00 -0.02 -0.06 0.01 0.04 9 6 -0.01 0.00 0.03 -0.03 0.00 0.02 0.06 0.01 -0.04 10 6 0.01 0.00 -0.02 0.01 0.00 0.00 -0.02 0.00 0.01 11 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 12 8 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 13 8 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 14 6 -0.01 0.03 -0.03 -0.02 -0.01 0.01 0.00 -0.04 0.08 15 6 -0.01 -0.03 -0.03 0.02 -0.01 -0.01 0.00 -0.04 -0.08 16 1 -0.05 0.18 0.03 0.02 -0.03 0.00 0.24 -0.06 0.08 17 1 -0.07 -0.16 0.01 -0.04 -0.01 -0.06 -0.11 -0.13 -0.14 18 1 -0.07 0.16 0.01 0.04 -0.01 0.06 0.11 -0.13 0.14 19 1 -0.05 -0.18 0.03 -0.02 -0.03 0.00 -0.24 -0.06 -0.08 20 1 0.38 -0.05 -0.23 0.20 -0.03 -0.14 0.26 0.06 -0.14 21 1 0.24 0.18 -0.27 0.22 0.11 -0.22 -0.33 -0.15 0.31 22 1 0.24 -0.18 -0.27 -0.22 0.11 0.22 0.33 -0.15 -0.31 23 1 0.38 0.05 -0.23 -0.20 -0.03 0.14 -0.26 0.06 0.14 28 29 30 A A A Frequencies -- 1058.7375 1060.3997 1071.3763 Red. masses -- 2.1779 1.6520 1.9842 Frc consts -- 1.4383 1.0944 1.3419 IR Inten -- 1.7683 2.3207 7.1400 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.02 0.05 0.00 0.04 -0.02 0.00 0.00 2 6 0.01 -0.02 0.02 -0.05 0.00 -0.04 0.02 0.00 0.00 3 6 0.07 0.07 0.02 0.04 -0.04 -0.04 -0.04 -0.01 0.02 4 6 0.07 -0.07 0.02 -0.04 -0.04 0.04 0.04 -0.01 -0.02 5 1 0.09 0.16 0.08 0.03 0.20 0.18 0.03 0.02 -0.02 6 1 0.09 -0.16 0.08 -0.03 0.20 -0.18 -0.03 0.02 0.02 7 6 0.01 0.01 0.02 -0.01 -0.01 -0.01 -0.03 -0.03 -0.05 8 6 -0.03 0.01 -0.05 0.04 -0.02 0.00 0.06 -0.03 0.09 9 6 -0.03 -0.01 -0.05 -0.04 -0.02 0.00 -0.06 -0.03 -0.09 10 6 0.01 -0.01 0.02 0.01 -0.01 0.01 0.03 -0.03 0.05 11 8 0.03 0.00 0.01 0.00 0.06 0.00 0.00 0.16 0.00 12 8 0.01 -0.03 0.01 0.00 -0.02 0.00 0.01 -0.06 0.00 13 8 0.01 0.03 0.01 0.00 -0.02 0.00 -0.01 -0.06 0.00 14 6 -0.10 0.14 -0.07 -0.01 0.01 0.12 0.03 0.00 -0.04 15 6 -0.10 -0.14 -0.07 0.01 0.01 -0.12 -0.03 0.00 0.04 16 1 -0.08 0.18 -0.04 0.40 0.13 0.16 -0.11 0.04 -0.02 17 1 -0.08 0.17 -0.08 -0.11 0.07 -0.20 0.09 0.00 0.15 18 1 -0.08 -0.17 -0.08 0.11 0.08 0.20 -0.09 0.00 -0.15 19 1 -0.08 -0.18 -0.04 -0.40 0.13 -0.16 0.11 0.04 0.02 20 1 0.25 0.09 0.45 -0.21 0.01 0.08 0.04 -0.03 -0.04 21 1 -0.05 -0.20 0.11 0.06 0.19 -0.22 -0.56 0.30 -0.08 22 1 -0.05 0.20 0.11 -0.06 0.19 0.22 0.56 0.30 0.08 23 1 0.25 -0.09 0.45 0.21 0.01 -0.08 -0.04 -0.03 0.04 31 32 33 A A A Frequencies -- 1094.0642 1099.5463 1099.6983 Red. masses -- 1.5995 2.3310 1.7799 Frc consts -- 1.1280 1.6604 1.2682 IR Inten -- 5.1847 7.7831 13.9640 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 -0.01 0.00 0.05 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.05 3 6 0.03 0.00 0.00 0.00 0.00 0.00 -0.10 -0.08 0.03 4 6 0.03 0.00 0.00 0.00 0.00 0.00 0.10 -0.08 -0.03 5 1 0.02 0.03 0.01 0.00 -0.01 -0.01 0.14 0.34 0.19 6 1 0.02 -0.03 0.01 0.00 0.01 -0.01 -0.14 0.34 -0.19 7 6 -0.03 -0.02 -0.01 0.00 0.04 0.03 0.00 0.01 0.00 8 6 0.11 -0.03 0.06 -0.12 -0.01 -0.10 -0.04 0.02 0.01 9 6 0.11 0.03 0.06 -0.12 0.01 -0.10 0.04 0.02 -0.01 10 6 -0.03 0.02 -0.01 0.00 -0.04 0.03 0.00 0.01 0.00 11 8 -0.03 0.00 -0.02 0.16 0.00 0.10 0.00 -0.06 0.00 12 8 -0.02 0.05 -0.02 0.04 -0.06 0.02 0.00 0.02 0.00 13 8 -0.02 -0.05 -0.02 0.04 0.06 0.02 0.00 0.02 0.00 14 6 -0.03 0.03 -0.02 0.01 -0.02 0.01 0.10 0.01 0.02 15 6 -0.03 -0.03 -0.02 0.01 0.02 0.00 -0.10 0.01 -0.02 16 1 -0.06 -0.05 -0.05 -0.01 -0.03 -0.01 0.08 0.25 0.10 17 1 0.05 0.19 0.01 -0.01 -0.03 -0.03 0.23 0.18 0.22 18 1 0.05 -0.19 0.01 -0.01 0.03 -0.03 -0.23 0.18 -0.22 19 1 -0.06 0.05 -0.05 -0.01 0.03 -0.01 -0.08 0.25 -0.10 20 1 -0.03 0.03 0.16 -0.03 0.00 -0.05 0.05 -0.11 -0.16 21 1 -0.27 0.55 -0.16 -0.43 0.42 -0.28 -0.01 -0.12 0.14 22 1 -0.27 -0.55 -0.16 -0.43 -0.42 -0.28 0.01 -0.12 -0.14 23 1 -0.03 -0.03 0.16 -0.03 0.00 -0.05 -0.05 -0.11 0.16 34 35 36 A A A Frequencies -- 1165.4637 1170.7370 1182.0129 Red. masses -- 1.2128 1.1503 1.2223 Frc consts -- 0.9706 0.9289 1.0062 IR Inten -- 1.6769 1.5630 0.7490 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 -0.04 0.00 -0.01 0.00 0.01 -0.02 0.04 2 6 -0.02 -0.03 -0.04 0.00 -0.01 0.00 0.01 0.02 0.04 3 6 0.01 -0.04 -0.02 -0.02 0.00 0.00 0.05 0.04 -0.01 4 6 0.01 0.04 -0.02 0.02 0.00 0.00 0.05 -0.04 -0.01 5 1 -0.03 0.01 -0.05 -0.01 -0.05 -0.02 0.13 0.38 0.25 6 1 -0.03 -0.01 -0.05 0.01 -0.05 0.02 0.13 -0.38 0.25 7 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.02 0.00 0.00 0.00 0.00 0.00 0.02 0.01 0.00 9 6 0.02 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 10 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.05 -0.04 0.00 0.07 -0.04 -0.02 -0.02 15 6 0.00 0.00 0.05 0.04 0.00 -0.07 -0.04 0.02 -0.02 16 1 0.26 0.35 0.19 -0.05 -0.41 -0.09 0.00 0.11 0.03 17 1 -0.22 -0.36 -0.16 0.16 0.51 0.07 -0.12 -0.14 -0.11 18 1 -0.22 0.36 -0.16 -0.16 0.51 -0.07 -0.12 0.14 -0.11 19 1 0.26 -0.35 0.19 0.05 -0.41 0.09 0.00 -0.11 0.03 20 1 0.05 -0.03 0.19 -0.09 0.00 -0.12 -0.28 0.05 -0.34 21 1 -0.12 0.06 0.03 -0.03 0.00 0.01 -0.06 0.00 0.04 22 1 -0.12 -0.06 0.03 0.03 0.00 -0.01 -0.06 0.00 0.04 23 1 0.05 0.03 0.19 0.09 0.00 0.12 -0.28 -0.05 -0.34 37 38 39 A A A Frequencies -- 1201.5384 1204.1035 1208.9260 Red. masses -- 1.4137 1.1495 3.0677 Frc consts -- 1.2025 0.9819 2.6416 IR Inten -- 1.1213 33.1065 234.0099 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.05 -0.07 -0.01 0.02 0.00 0.00 -0.01 0.00 2 6 -0.02 -0.05 -0.07 0.01 0.02 0.00 0.00 -0.01 0.00 3 6 -0.03 -0.08 0.02 0.01 -0.01 0.02 -0.02 0.00 0.00 4 6 -0.03 0.08 0.02 -0.01 -0.01 -0.02 0.02 0.00 0.00 5 1 0.04 0.56 0.24 0.06 0.30 0.15 -0.02 -0.14 -0.08 6 1 0.04 -0.56 0.24 -0.06 0.30 -0.15 0.02 -0.14 0.08 7 6 0.00 0.00 0.00 0.03 -0.03 0.02 0.12 -0.14 0.10 8 6 -0.02 -0.01 0.00 -0.01 0.01 -0.01 -0.01 0.05 -0.02 9 6 -0.02 0.01 0.00 0.01 0.01 0.01 0.01 0.05 0.02 10 6 0.00 0.00 0.00 -0.03 -0.03 -0.02 -0.12 -0.14 -0.10 11 8 0.00 0.00 0.00 0.00 0.06 0.00 0.00 0.25 0.00 12 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 -0.04 0.01 13 8 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.04 -0.01 14 6 0.02 -0.04 0.00 -0.02 -0.01 0.01 0.02 0.01 0.00 15 6 0.02 0.04 0.00 0.02 -0.01 -0.01 -0.02 0.01 0.00 16 1 0.02 -0.08 -0.01 -0.06 -0.21 -0.06 0.02 0.13 0.04 17 1 0.13 0.12 0.13 -0.01 0.01 0.00 0.03 0.04 0.01 18 1 0.13 -0.12 0.13 0.01 0.01 0.00 -0.03 0.04 -0.01 19 1 0.02 0.08 -0.01 0.06 -0.21 0.06 -0.02 0.13 -0.04 20 1 0.14 -0.09 0.15 0.33 -0.01 0.46 -0.18 0.00 -0.31 21 1 0.07 0.01 -0.04 0.04 -0.08 0.06 0.33 -0.33 0.16 22 1 0.07 -0.01 -0.04 -0.04 -0.08 -0.06 -0.33 -0.33 -0.16 23 1 0.14 0.09 0.15 -0.33 -0.01 -0.46 0.18 0.00 0.31 40 41 42 A A A Frequencies -- 1240.4245 1306.5490 1335.6765 Red. masses -- 1.1164 2.8470 1.3215 Frc consts -- 1.0121 2.8634 1.3891 IR Inten -- 2.6938 10.9640 0.0580 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.02 0.00 -0.01 -0.01 -0.01 -0.06 -0.04 2 6 -0.01 0.01 -0.02 0.00 -0.01 0.01 0.01 -0.06 0.04 3 6 0.00 -0.02 0.01 0.02 0.00 0.00 0.05 0.02 0.06 4 6 0.00 0.02 0.01 -0.02 0.00 0.00 -0.05 0.02 -0.06 5 1 -0.02 -0.04 -0.03 0.01 0.08 0.05 0.07 0.39 0.22 6 1 -0.02 0.04 -0.03 -0.01 0.08 -0.05 -0.07 0.39 -0.22 7 6 0.00 0.00 0.00 -0.08 0.04 -0.05 0.01 0.00 0.00 8 6 -0.02 -0.01 0.00 0.19 0.08 0.16 -0.01 -0.01 -0.01 9 6 -0.02 0.01 0.00 -0.19 0.08 -0.16 0.01 -0.01 0.01 10 6 0.00 0.00 0.00 0.08 0.04 0.05 -0.01 0.00 0.00 11 8 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.02 -0.05 0.01 0.00 0.00 0.00 13 8 0.00 0.00 0.00 -0.02 -0.05 -0.01 0.00 0.00 0.00 14 6 0.00 0.05 0.00 -0.01 0.00 0.00 0.01 0.04 0.00 15 6 0.00 -0.05 0.00 0.01 0.00 0.00 -0.01 0.04 0.00 16 1 0.25 0.39 0.14 -0.02 -0.01 -0.01 -0.15 -0.22 -0.10 17 1 0.19 0.35 0.16 -0.04 -0.03 -0.05 -0.11 -0.21 -0.07 18 1 0.19 -0.35 0.16 0.04 -0.03 0.05 0.11 -0.21 0.07 19 1 0.25 -0.39 0.14 0.02 -0.01 0.01 0.15 -0.22 0.10 20 1 -0.17 -0.01 -0.20 -0.05 0.01 -0.02 -0.21 0.02 -0.30 21 1 0.03 0.00 -0.02 0.23 -0.56 0.17 -0.03 0.04 -0.01 22 1 0.03 0.00 -0.02 -0.23 -0.56 -0.17 0.03 0.04 0.01 23 1 -0.17 0.01 -0.20 0.05 0.01 0.02 0.21 0.02 0.30 43 44 45 A A A Frequencies -- 1391.4345 1391.4887 1403.8565 Red. masses -- 1.1131 8.0482 1.4331 Frc consts -- 1.2697 9.1813 1.6640 IR Inten -- 2.6337 207.6054 10.5642 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 -0.01 0.00 -0.01 -0.01 0.02 -0.02 2 6 0.00 0.01 0.00 -0.01 0.00 -0.01 -0.01 -0.02 -0.02 3 6 -0.01 -0.02 -0.01 0.00 -0.01 0.01 -0.02 -0.04 0.00 4 6 0.01 -0.02 0.01 0.00 0.01 0.01 -0.02 0.04 0.00 5 1 -0.01 -0.04 -0.03 0.00 0.01 -0.01 -0.01 0.04 0.00 6 1 0.01 -0.04 0.03 0.00 -0.01 -0.01 -0.01 -0.04 0.00 7 6 0.00 0.00 0.00 0.34 -0.22 0.24 -0.02 0.01 -0.01 8 6 0.00 0.00 0.00 -0.12 -0.02 -0.08 0.00 0.00 0.01 9 6 0.00 0.00 0.00 -0.12 0.02 -0.08 0.00 0.00 0.01 10 6 0.00 0.00 0.00 0.34 0.22 0.24 -0.02 -0.01 -0.01 11 8 0.00 0.00 0.00 -0.28 0.00 -0.19 0.01 0.00 0.01 12 8 0.00 0.00 0.00 -0.02 -0.03 -0.01 0.00 0.00 0.00 13 8 0.00 0.00 0.00 -0.02 0.03 -0.01 0.00 0.00 0.00 14 6 -0.03 0.05 -0.02 0.02 0.00 0.01 0.08 0.08 0.05 15 6 0.03 0.05 0.02 0.02 0.00 0.01 0.08 -0.08 0.05 16 1 0.44 -0.24 -0.08 -0.15 0.06 0.02 -0.48 0.12 0.03 17 1 0.07 -0.25 0.41 -0.02 0.08 -0.14 -0.11 0.17 -0.42 18 1 -0.07 -0.25 -0.41 -0.02 -0.08 -0.14 -0.11 -0.17 -0.42 19 1 -0.44 -0.24 0.08 -0.15 -0.06 0.02 -0.48 -0.12 0.03 20 1 -0.02 -0.01 -0.01 -0.03 -0.01 -0.02 -0.10 -0.04 -0.10 21 1 0.03 -0.02 0.00 -0.23 0.24 -0.18 0.04 -0.02 0.00 22 1 -0.03 -0.02 0.00 -0.23 -0.24 -0.18 0.04 0.02 0.00 23 1 0.02 -0.01 0.01 -0.03 0.01 -0.02 -0.10 0.04 -0.10 46 47 48 A A A Frequencies -- 1408.2405 1441.4027 1480.0431 Red. masses -- 2.1025 2.3167 5.6590 Frc consts -- 2.4566 2.8359 7.3036 IR Inten -- 1.5202 3.1193 98.2172 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.01 0.05 0.04 0.04 0.14 0.08 2 6 0.00 -0.01 0.00 -0.01 0.05 -0.04 0.04 -0.14 0.08 3 6 -0.03 -0.05 -0.01 -0.07 -0.08 -0.04 -0.15 0.06 -0.07 4 6 -0.03 0.05 -0.01 0.07 -0.08 0.04 -0.15 -0.06 -0.07 5 1 0.00 0.07 0.03 -0.03 -0.24 -0.13 0.05 0.06 0.01 6 1 0.00 -0.07 0.03 0.03 -0.24 0.13 0.05 -0.06 0.01 7 6 0.01 0.00 0.01 0.00 0.00 0.00 0.00 -0.03 0.03 8 6 0.00 0.00 0.00 0.00 0.00 0.01 0.09 0.37 -0.04 9 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.09 -0.37 -0.04 10 6 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.03 0.03 11 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 13 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 14 6 0.03 0.21 0.02 0.14 0.11 0.11 0.05 0.00 0.02 15 6 0.03 -0.21 0.02 -0.14 0.11 -0.11 0.05 0.00 0.02 16 1 0.21 -0.37 -0.16 -0.26 -0.35 -0.10 0.08 0.10 0.05 17 1 -0.05 -0.34 0.25 -0.17 -0.30 -0.19 0.13 0.16 0.09 18 1 -0.05 0.34 0.25 0.17 -0.30 0.19 0.13 -0.16 0.09 19 1 0.21 0.37 -0.16 0.26 -0.35 0.10 0.08 -0.10 0.05 20 1 -0.18 -0.04 -0.16 0.01 -0.07 0.06 0.12 0.01 -0.11 21 1 -0.02 0.01 0.00 0.00 -0.01 0.01 -0.43 -0.07 -0.01 22 1 -0.02 -0.01 0.00 0.00 -0.01 -0.01 -0.43 0.07 -0.01 23 1 -0.18 0.04 -0.16 -0.01 -0.07 -0.06 0.12 -0.01 -0.11 49 50 51 A A A Frequencies -- 1544.9557 1672.4980 1695.3799 Red. masses -- 4.5390 9.5412 8.4343 Frc consts -- 6.3832 15.7248 14.2835 IR Inten -- 2.8013 13.5529 18.2360 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.24 -0.11 0.07 0.43 0.17 0.14 0.19 0.31 2 6 -0.05 -0.24 -0.11 0.07 -0.43 0.17 -0.14 0.19 -0.31 3 6 0.15 -0.01 0.23 -0.12 0.13 -0.17 0.21 -0.13 0.34 4 6 0.15 0.01 0.23 -0.12 -0.13 -0.17 -0.21 -0.13 -0.34 5 1 -0.13 -0.15 -0.32 0.02 0.02 -0.06 0.04 -0.30 0.00 6 1 -0.13 0.15 -0.32 0.02 -0.02 -0.06 -0.04 -0.30 0.00 7 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 8 6 0.01 0.06 0.00 0.01 -0.33 -0.03 -0.02 0.01 0.00 9 6 0.01 -0.06 0.00 0.01 0.33 -0.03 0.02 0.01 0.00 10 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 14 6 -0.06 -0.03 -0.06 0.03 -0.01 0.01 -0.07 -0.01 -0.06 15 6 -0.06 0.03 -0.06 0.03 0.01 0.01 0.07 -0.01 0.06 16 1 -0.10 -0.13 -0.07 0.10 0.08 0.03 -0.14 -0.05 -0.04 17 1 -0.05 -0.09 -0.01 0.07 0.09 0.06 -0.03 -0.01 -0.04 18 1 -0.05 0.09 -0.01 0.07 -0.09 0.06 0.03 -0.01 0.04 19 1 -0.10 0.13 -0.07 0.10 -0.08 0.03 0.14 -0.05 0.04 20 1 -0.19 -0.05 -0.34 -0.04 0.10 -0.12 -0.11 -0.15 -0.08 21 1 -0.01 -0.01 -0.04 0.04 0.05 0.21 -0.05 -0.01 0.04 22 1 -0.01 0.01 -0.04 0.04 -0.05 0.21 0.05 -0.01 -0.04 23 1 -0.19 0.05 -0.34 -0.04 -0.10 -0.12 0.11 -0.15 0.08 52 53 54 A A A Frequencies -- 2099.3514 2175.7811 2985.5539 Red. masses -- 13.1578 12.8776 1.0862 Frc consts -- 34.1667 35.9182 5.7043 IR Inten -- 616.7939 199.7996 0.5080 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.27 0.49 0.17 0.24 0.53 0.15 0.00 0.00 0.00 8 6 -0.03 -0.04 -0.03 -0.06 0.01 -0.04 0.00 0.00 0.00 9 6 0.03 -0.04 0.03 -0.06 -0.01 -0.04 0.00 0.00 0.00 10 6 -0.27 0.49 -0.17 0.24 -0.53 0.15 0.00 0.00 0.00 11 8 0.00 0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 12 8 0.15 -0.34 0.10 -0.14 0.31 -0.09 0.00 0.00 0.00 13 8 -0.15 -0.34 -0.10 -0.14 -0.31 -0.09 0.00 0.00 0.00 14 6 0.00 0.00 0.00 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 0.04 0.00 -0.05 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.15 -0.39 17 1 0.00 0.00 0.00 0.01 0.00 0.00 0.50 -0.19 -0.20 18 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.50 -0.19 0.20 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.15 0.39 20 1 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 21 1 0.00 0.02 -0.03 -0.02 -0.07 -0.03 0.00 0.00 0.00 22 1 0.00 0.02 0.03 -0.02 0.07 -0.03 0.00 0.00 0.00 23 1 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 55 56 57 A A A Frequencies -- 3008.0719 3078.3855 3079.2750 Red. masses -- 1.0926 1.0490 1.0520 Frc consts -- 5.8248 5.8568 5.8771 IR Inten -- 11.2902 6.3387 2.0285 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.04 0.00 0.05 -0.02 0.02 -0.03 -0.02 0.03 -0.03 15 6 -0.04 0.00 0.05 -0.02 -0.02 -0.03 0.02 0.03 0.03 16 1 0.00 0.14 -0.36 -0.04 -0.19 0.55 -0.04 -0.18 0.53 17 1 0.51 -0.20 -0.21 0.34 -0.12 -0.17 0.36 -0.13 -0.18 18 1 0.51 0.20 -0.21 0.34 0.12 -0.17 -0.36 -0.13 0.18 19 1 0.00 -0.14 -0.36 -0.04 0.19 0.55 0.04 -0.18 -0.53 20 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3164.4635 3165.4309 3179.5152 Red. masses -- 1.0786 1.0775 1.0779 Frc consts -- 6.3636 6.3609 6.4201 IR Inten -- 49.6863 10.5005 46.0261 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.01 0.01 0.00 0.01 -0.02 0.03 -0.04 2 6 -0.01 -0.01 -0.01 0.01 0.00 0.01 0.02 0.03 0.04 3 6 0.01 0.05 -0.01 -0.01 -0.05 0.01 0.00 0.01 0.00 4 6 -0.01 0.05 0.01 -0.01 0.05 0.01 0.00 0.01 0.00 5 1 -0.07 0.08 -0.12 -0.08 0.10 -0.14 0.31 -0.35 0.51 6 1 0.07 0.08 0.12 -0.08 -0.10 -0.14 -0.31 -0.35 -0.51 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 20 1 -0.09 -0.68 0.07 0.09 0.67 -0.07 -0.02 -0.16 0.02 21 1 0.01 0.01 0.01 0.01 0.01 0.01 0.00 0.00 0.00 22 1 -0.01 0.01 -0.01 0.01 -0.01 0.01 0.00 0.00 0.00 23 1 0.09 -0.68 -0.07 0.09 -0.67 -0.07 0.02 -0.16 -0.02 61 62 63 A A A Frequencies -- 3189.8853 3220.1755 3226.9860 Red. masses -- 1.0868 1.0806 1.0874 Frc consts -- 6.5156 6.6018 6.6719 IR Inten -- 73.8728 52.8120 86.2490 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.30 -0.34 0.50 0.00 0.00 0.00 0.01 -0.01 0.02 6 1 0.30 0.34 0.50 0.00 0.00 0.00 0.01 0.01 0.02 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.02 -0.04 0.04 0.02 -0.04 0.04 9 6 0.00 0.00 0.00 -0.02 -0.04 -0.04 0.02 0.04 0.04 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.03 0.18 -0.02 0.00 0.02 0.00 0.00 0.02 0.00 21 1 0.01 0.02 0.02 0.28 0.42 0.50 -0.27 -0.42 -0.50 22 1 0.01 -0.02 0.02 -0.28 0.42 -0.50 -0.27 0.42 -0.50 23 1 0.03 -0.18 -0.02 0.00 0.02 0.00 0.00 -0.02 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 8 and mass 15.99491 Atom 13 has atomic number 8 and mass 15.99491 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: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1434.838722103.191932772.46219 X 0.99984 0.00000 0.01763 Y 0.00000 1.00000 0.00000 Z -0.01763 0.00000 0.99984 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06036 0.04118 0.03124 Rotational constants (GHZ): 1.25780 0.85810 0.65095 1 imaginary frequencies ignored. Zero-point vibrational energy 485714.7 (Joules/Mol) 116.08861 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 89.83 160.77 163.45 239.38 270.56 (Kelvin) 319.09 347.38 489.67 564.42 643.89 708.42 790.83 839.09 864.10 975.28 1004.76 1053.64 1112.68 1151.49 1153.64 1265.66 1288.90 1401.37 1411.09 1414.18 1431.80 1523.29 1525.68 1541.47 1574.11 1582.00 1582.22 1676.84 1684.43 1700.65 1728.74 1732.43 1739.37 1784.69 1879.83 1921.74 2001.96 2002.04 2019.83 2026.14 2073.85 2129.45 2222.84 2406.35 2439.27 3020.49 3130.46 4295.54 4327.94 4429.10 4430.38 4552.95 4554.34 4574.61 4589.53 4633.11 4642.91 Zero-point correction= 0.184999 (Hartree/Particle) Thermal correction to Energy= 0.195188 Thermal correction to Enthalpy= 0.196132 Thermal correction to Gibbs Free Energy= 0.148855 Sum of electronic and zero-point Energies= 0.133494 Sum of electronic and thermal Energies= 0.143683 Sum of electronic and thermal Enthalpies= 0.144628 Sum of electronic and thermal Free Energies= 0.097350 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.482 39.445 99.503 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.504 Vibrational 120.705 33.484 27.561 Vibration 1 0.597 1.972 4.379 Vibration 2 0.607 1.940 3.238 Vibration 3 0.607 1.938 3.206 Vibration 4 0.624 1.884 2.476 Vibration 5 0.633 1.856 2.247 Vibration 6 0.648 1.808 1.945 Vibration 7 0.658 1.777 1.792 Vibration 8 0.720 1.595 1.211 Vibration 9 0.760 1.487 0.991 Vibration 10 0.807 1.366 0.803 Vibration 11 0.848 1.267 0.677 Vibration 12 0.905 1.140 0.545 Vibration 13 0.940 1.068 0.479 Vibration 14 0.959 1.031 0.449 Q Log10(Q) Ln(Q) Total Bot 0.340053D-68 -68.468453 -157.654440 Total V=0 0.421684D+17 16.624987 38.280447 Vib (Bot) 0.351650D-82 -82.453889 -189.857096 Vib (Bot) 1 0.330670D+01 0.519395 1.195950 Vib (Bot) 2 0.183227D+01 0.262990 0.605557 Vib (Bot) 3 0.180147D+01 0.255626 0.588602 Vib (Bot) 4 0.121266D+01 0.083739 0.192817 Vib (Bot) 5 0.106505D+01 0.027371 0.063024 Vib (Bot) 6 0.891222D+00 -0.050014 -0.115162 Vib (Bot) 7 0.811585D+00 -0.090666 -0.208767 Vib (Bot) 8 0.545467D+00 -0.263232 -0.606113 Vib (Bot) 9 0.456894D+00 -0.340184 -0.783304 Vib (Bot) 10 0.383955D+00 -0.415719 -0.957229 Vib (Bot) 11 0.336049D+00 -0.473597 -1.090498 Vib (Bot) 12 0.285604D+00 -0.544236 -1.253150 Vib (Bot) 13 0.260449D+00 -0.584278 -1.345350 Vib (Bot) 14 0.248476D+00 -0.604715 -1.392408 Vib (V=0) 0.436065D+03 2.639551 6.077790 Vib (V=0) 1 0.384429D+01 0.584816 1.346588 Vib (V=0) 2 0.239927D+01 0.380079 0.875164 Vib (V=0) 3 0.236957D+01 0.374669 0.862708 Vib (V=0) 4 0.181170D+01 0.258085 0.594263 Vib (V=0) 5 0.167658D+01 0.224424 0.516755 Vib (V=0) 6 0.152190D+01 0.182386 0.419958 Vib (V=0) 7 0.145324D+01 0.162338 0.373797 Vib (V=0) 8 0.123996D+01 0.093406 0.215075 Vib (V=0) 9 0.117731D+01 0.070892 0.163234 Vib (V=0) 10 0.113041D+01 0.053238 0.122584 Vib (V=0) 11 0.110244D+01 0.042353 0.097522 Vib (V=0) 12 0.107582D+01 0.031740 0.073084 Vib (V=0) 13 0.106377D+01 0.026847 0.061817 Vib (V=0) 14 0.105834D+01 0.024624 0.056699 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.103543D+07 6.015120 13.850326 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000029 0.000000032 0.000000030 2 6 -0.000000001 -0.000000031 0.000000010 3 6 0.000000027 0.000000015 -0.000000016 4 6 -0.000000041 -0.000000016 0.000000003 5 1 0.000000001 -0.000000003 -0.000000001 6 1 -0.000000001 0.000000000 0.000000001 7 6 0.000000010 -0.000000007 0.000000004 8 6 -0.000000017 0.000000012 0.000000014 9 6 0.000000020 -0.000000005 -0.000000024 10 6 0.000000005 0.000000005 -0.000000014 11 8 0.000000016 0.000000016 -0.000000004 12 8 0.000000023 -0.000000022 -0.000000004 13 8 0.000000007 0.000000013 0.000000002 14 6 -0.000000020 0.000000005 -0.000000001 15 6 -0.000000008 -0.000000004 0.000000000 16 1 0.000000001 0.000000000 -0.000000001 17 1 -0.000000002 -0.000000004 -0.000000001 18 1 0.000000000 -0.000000001 0.000000000 19 1 -0.000000001 0.000000001 -0.000000001 20 1 -0.000000005 0.000000004 0.000000003 21 1 0.000000002 -0.000000005 0.000000005 22 1 0.000000007 0.000000000 -0.000000010 23 1 0.000000006 -0.000000006 0.000000005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000041 RMS 0.000000013 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000062 RMS 0.000000010 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 --- -0.06635 0.00127 0.00420 0.00818 0.00874 Eigenvalues --- 0.01084 0.01171 0.01252 0.01808 0.01833 Eigenvalues --- 0.02287 0.02374 0.02496 0.03112 0.03415 Eigenvalues --- 0.03425 0.03521 0.03707 0.03752 0.03844 Eigenvalues --- 0.03868 0.04382 0.04923 0.04970 0.05169 Eigenvalues --- 0.05805 0.07199 0.07236 0.07874 0.07963 Eigenvalues --- 0.08726 0.10412 0.11071 0.11131 0.11741 Eigenvalues --- 0.13289 0.14511 0.16723 0.17271 0.25172 Eigenvalues --- 0.30784 0.31501 0.31748 0.32144 0.33624 Eigenvalues --- 0.34562 0.35180 0.35263 0.35500 0.36199 Eigenvalues --- 0.37232 0.37826 0.38937 0.39522 0.40345 Eigenvalues --- 0.40585 0.44244 0.49745 0.53870 0.60800 Eigenvalues --- 0.67286 1.17462 1.18356 Eigenvectors required to have negative eigenvalues: R9 R6 R15 D66 D68 1 -0.57041 -0.57041 0.14524 0.13514 -0.13514 R1 R2 R4 D6 D12 1 -0.12683 0.12595 0.12595 -0.11274 0.11274 Angle between quadratic step and forces= 90.00 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64040 0.00000 0.00000 0.00000 0.00000 2.64040 R2 2.63249 0.00000 0.00000 0.00000 0.00000 2.63249 R3 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R4 2.63249 0.00000 0.00000 0.00000 0.00000 2.63249 R5 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R6 4.08632 0.00000 0.00000 0.00000 0.00000 4.08632 R7 2.81670 0.00000 0.00000 0.00000 0.00000 2.81670 R8 2.08317 0.00000 0.00000 0.00000 0.00000 2.08317 R9 4.08632 0.00000 0.00000 0.00000 0.00000 4.08632 R10 2.81670 0.00000 0.00000 0.00000 0.00000 2.81670 R11 2.08317 0.00000 0.00000 0.00000 0.00000 2.08317 R12 2.81424 0.00000 0.00000 0.00000 0.00000 2.81424 R13 2.66255 0.00000 0.00000 0.00000 0.00000 2.66255 R14 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 R15 2.66166 0.00000 0.00000 0.00000 0.00000 2.66166 R16 2.06534 0.00000 0.00000 0.00000 0.00000 2.06534 R17 2.81424 0.00000 0.00000 0.00000 0.00000 2.81424 R18 2.06534 0.00000 0.00000 0.00000 0.00000 2.06534 R19 2.66255 0.00000 0.00000 0.00000 0.00000 2.66255 R20 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 R21 2.87799 0.00000 0.00000 0.00000 0.00000 2.87799 R22 2.12109 0.00000 0.00000 0.00000 0.00000 2.12108 R23 2.12805 0.00000 0.00000 0.00000 0.00000 2.12805 R24 2.12805 0.00000 0.00000 0.00000 0.00000 2.12805 R25 2.12108 0.00000 0.00000 0.00000 0.00000 2.12108 A1 2.06326 0.00000 0.00000 0.00000 0.00000 2.06326 A2 2.10013 0.00000 0.00000 0.00000 0.00000 2.10013 A3 2.10716 0.00000 0.00000 0.00000 0.00000 2.10716 A4 2.06326 0.00000 0.00000 0.00000 0.00000 2.06326 A5 2.10013 0.00000 0.00000 0.00000 0.00000 2.10013 A6 2.10716 0.00000 0.00000 0.00000 0.00000 2.10716 A7 1.68861 0.00000 0.00000 0.00000 0.00000 1.68861 A8 2.09303 0.00000 0.00000 0.00000 0.00000 2.09302 A9 2.09392 0.00000 0.00000 0.00000 0.00000 2.09392 A10 1.65520 0.00000 0.00000 0.00000 0.00000 1.65520 A11 1.71110 0.00000 0.00000 0.00000 0.00000 1.71110 A12 2.02907 0.00000 0.00000 0.00000 0.00000 2.02907 A13 1.68861 0.00000 0.00000 0.00000 0.00000 1.68861 A14 2.09302 0.00000 0.00000 0.00000 0.00000 2.09302 A15 2.09392 0.00000 0.00000 0.00000 0.00000 2.09392 A16 1.65520 0.00000 0.00000 0.00000 0.00000 1.65520 A17 1.71110 0.00000 0.00000 0.00000 0.00000 1.71110 A18 2.02907 0.00000 0.00000 0.00000 0.00000 2.02907 A19 1.90272 0.00000 0.00000 0.00000 0.00000 1.90272 A20 2.35203 0.00000 0.00000 0.00000 0.00000 2.35203 A21 2.02839 0.00000 0.00000 0.00000 0.00000 2.02839 A22 1.74572 0.00000 0.00000 0.00000 0.00000 1.74572 A23 1.87757 0.00000 0.00000 0.00000 0.00000 1.87757 A24 1.54671 0.00000 0.00000 0.00000 0.00000 1.54671 A25 1.86748 0.00000 0.00000 0.00000 0.00000 1.86748 A26 2.10329 0.00000 0.00000 0.00000 0.00000 2.10329 A27 2.20170 0.00000 0.00000 0.00000 0.00000 2.20170 A28 1.87757 0.00000 0.00000 0.00000 0.00000 1.87757 A29 1.74572 0.00000 0.00000 0.00000 0.00000 1.74572 A30 1.54671 0.00000 0.00000 0.00000 0.00000 1.54671 A31 1.86748 0.00000 0.00000 0.00000 0.00000 1.86748 A32 2.20170 0.00000 0.00000 0.00000 0.00000 2.20170 A33 2.10329 0.00000 0.00000 0.00000 0.00000 2.10329 A34 1.90272 0.00000 0.00000 0.00000 0.00000 1.90272 A35 2.35203 0.00000 0.00000 0.00000 0.00000 2.35203 A36 2.02839 0.00000 0.00000 0.00000 0.00000 2.02839 A37 1.88433 0.00000 0.00000 0.00000 0.00000 1.88433 A38 1.98199 0.00000 0.00000 0.00000 0.00000 1.98199 A39 1.92130 0.00000 0.00000 0.00000 0.00000 1.92130 A40 1.87546 0.00000 0.00000 0.00000 0.00000 1.87546 A41 1.91890 0.00000 0.00000 0.00000 0.00000 1.91890 A42 1.90377 0.00000 0.00000 0.00000 0.00000 1.90377 A43 1.85771 0.00000 0.00000 0.00000 0.00000 1.85771 A44 1.98199 0.00000 0.00000 0.00000 0.00000 1.98199 A45 1.87546 0.00000 0.00000 0.00000 0.00000 1.87546 A46 1.92130 0.00000 0.00000 0.00000 0.00000 1.92130 A47 1.90377 0.00000 0.00000 0.00000 0.00000 1.90377 A48 1.91890 0.00000 0.00000 0.00000 0.00000 1.91890 A49 1.85771 0.00000 0.00000 0.00000 0.00000 1.85771 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -2.97273 0.00000 0.00000 0.00000 0.00000 -2.97273 D3 2.97273 0.00000 0.00000 0.00000 0.00000 2.97273 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 1.14986 0.00000 0.00000 0.00000 0.00000 1.14986 D6 -0.58778 0.00000 0.00000 0.00000 0.00000 -0.58778 D7 2.95357 0.00000 0.00000 0.00000 0.00000 2.95357 D8 -1.82216 0.00000 0.00000 0.00000 0.00000 -1.82216 D9 2.72339 0.00000 0.00000 0.00000 0.00000 2.72339 D10 -0.01845 0.00000 0.00000 0.00000 0.00000 -0.01845 D11 -1.14986 0.00000 0.00000 0.00000 0.00000 -1.14986 D12 0.58778 0.00000 0.00000 0.00000 0.00000 0.58778 D13 -2.95357 0.00000 0.00000 0.00000 0.00000 -2.95357 D14 1.82216 0.00000 0.00000 0.00000 0.00000 1.82216 D15 -2.72339 0.00000 0.00000 0.00000 0.00000 -2.72339 D16 0.01845 0.00000 0.00000 0.00000 0.00000 0.01845 D17 -0.94299 0.00000 0.00000 0.00000 0.00000 -0.94299 D18 1.00402 0.00000 0.00000 0.00000 0.00000 1.00402 D19 -3.05064 0.00000 0.00000 0.00000 0.00000 -3.05064 D20 -3.05374 0.00000 0.00000 0.00000 0.00000 -3.05374 D21 -1.10674 0.00000 0.00000 0.00000 0.00000 -1.10674 D22 1.12178 0.00000 0.00000 0.00000 0.00000 1.12178 D23 1.18027 0.00000 0.00000 0.00000 0.00000 1.18027 D24 3.12728 0.00000 0.00000 0.00000 0.00000 3.12728 D25 -0.92739 0.00000 0.00000 0.00000 0.00000 -0.92739 D26 -0.56220 0.00000 0.00000 0.00000 0.00000 -0.56220 D27 -2.72214 0.00000 0.00000 0.00000 0.00000 -2.72214 D28 1.54484 0.00000 0.00000 0.00000 0.00000 1.54484 D29 1.19446 0.00000 0.00000 0.00000 0.00000 1.19446 D30 -0.96548 0.00000 0.00000 0.00000 0.00000 -0.96548 D31 -2.98168 0.00000 0.00000 0.00000 0.00000 -2.98168 D32 2.96480 0.00000 0.00000 0.00000 0.00000 2.96480 D33 0.80486 0.00000 0.00000 0.00000 0.00000 0.80486 D34 -1.21134 0.00000 0.00000 0.00000 0.00000 -1.21134 D35 -1.00402 0.00000 0.00000 0.00000 0.00000 -1.00402 D36 0.94299 0.00000 0.00000 0.00000 0.00000 0.94299 D37 3.05064 0.00000 0.00000 0.00000 0.00000 3.05064 D38 1.10674 0.00000 0.00000 0.00000 0.00000 1.10674 D39 3.05374 0.00000 0.00000 0.00000 0.00000 3.05374 D40 -1.12178 0.00000 0.00000 0.00000 0.00000 -1.12178 D41 -3.12728 0.00000 0.00000 0.00000 0.00000 -3.12728 D42 -1.18027 0.00000 0.00000 0.00000 0.00000 -1.18027 D43 0.92739 0.00000 0.00000 0.00000 0.00000 0.92739 D44 0.56220 0.00000 0.00000 0.00000 0.00000 0.56220 D45 -1.54484 0.00000 0.00000 0.00000 0.00000 -1.54484 D46 2.72214 0.00000 0.00000 0.00000 0.00000 2.72214 D47 -1.19446 0.00000 0.00000 0.00000 0.00000 -1.19446 D48 2.98168 0.00000 0.00000 0.00000 0.00000 2.98168 D49 0.96548 0.00000 0.00000 0.00000 0.00000 0.96548 D50 -2.96480 0.00000 0.00000 0.00000 0.00000 -2.96480 D51 1.21134 0.00000 0.00000 0.00000 0.00000 1.21134 D52 -0.80486 0.00000 0.00000 0.00000 0.00000 -0.80486 D53 1.94921 0.00000 0.00000 0.00000 0.00000 1.94921 D54 -0.00566 0.00000 0.00000 0.00000 0.00000 -0.00566 D55 -2.68735 0.00000 0.00000 0.00000 0.00000 -2.68735 D56 -1.20254 0.00000 0.00000 0.00000 0.00000 -1.20254 D57 3.12578 0.00000 0.00000 0.00000 0.00000 3.12578 D58 0.44409 0.00000 0.00000 0.00000 0.00000 0.44409 D59 0.00921 0.00000 0.00000 0.00000 0.00000 0.00921 D60 -3.12435 0.00000 0.00000 0.00000 0.00000 -3.12435 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 -1.86265 0.00000 0.00000 0.00000 0.00000 -1.86265 D63 1.77228 0.00000 0.00000 0.00000 0.00000 1.77228 D64 1.86265 0.00000 0.00000 0.00000 0.00000 1.86265 D65 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D66 -2.64825 0.00000 0.00000 0.00000 0.00000 -2.64825 D67 -1.77228 0.00000 0.00000 0.00000 0.00000 -1.77228 D68 2.64825 0.00000 0.00000 0.00000 0.00000 2.64825 D69 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D70 -1.94921 0.00000 0.00000 0.00000 0.00000 -1.94921 D71 1.20254 0.00000 0.00000 0.00000 0.00000 1.20254 D72 0.00566 0.00000 0.00000 0.00000 0.00000 0.00566 D73 -3.12578 0.00000 0.00000 0.00000 0.00000 -3.12578 D74 2.68735 0.00000 0.00000 0.00000 0.00000 2.68735 D75 -0.44409 0.00000 0.00000 0.00000 0.00000 -0.44409 D76 -0.00921 0.00000 0.00000 0.00000 0.00000 -0.00921 D77 3.12435 0.00000 0.00000 0.00000 0.00000 3.12435 D78 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D79 2.09103 0.00000 0.00000 0.00000 0.00000 2.09103 D80 -2.16125 0.00000 0.00000 0.00000 0.00000 -2.16125 D81 2.16125 0.00000 0.00000 0.00000 0.00000 2.16125 D82 -2.03091 0.00000 0.00000 0.00000 0.00000 -2.03091 D83 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D84 -2.09103 0.00000 0.00000 0.00000 0.00000 -2.09103 D85 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D86 2.03091 0.00000 0.00000 0.00000 0.00000 2.03091 Item Value Threshold Converged? Maximum Force 0.000000 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000003 0.001800 YES RMS Displacement 0.000001 0.001200 YES Predicted change in Energy=-1.594669D-13 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3972 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3931 -DE/DX = 0.0 ! ! R3 R(1,5) 1.1006 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3931 -DE/DX = 0.0 ! ! R5 R(2,6) 1.1006 -DE/DX = 0.0 ! ! R6 R(3,8) 2.1624 -DE/DX = 0.0 ! ! R7 R(3,14) 1.4905 -DE/DX = 0.0 ! ! R8 R(3,20) 1.1024 -DE/DX = 0.0 ! ! R9 R(4,9) 2.1624 -DE/DX = 0.0 ! ! R10 R(4,15) 1.4905 -DE/DX = 0.0 ! ! R11 R(4,23) 1.1024 -DE/DX = 0.0 ! ! R12 R(7,8) 1.4892 -DE/DX = 0.0 ! ! R13 R(7,11) 1.409 -DE/DX = 0.0 ! ! R14 R(7,13) 1.2206 -DE/DX = 0.0 ! ! R15 R(8,9) 1.4085 -DE/DX = 0.0 ! ! R16 R(8,22) 1.0929 -DE/DX = 0.0 ! ! R17 R(9,10) 1.4892 -DE/DX = 0.0 ! ! R18 R(9,21) 1.0929 -DE/DX = 0.0 ! ! R19 R(10,11) 1.409 -DE/DX = 0.0 ! ! R20 R(10,12) 1.2206 -DE/DX = 0.0 ! ! R21 R(14,15) 1.523 -DE/DX = 0.0 ! ! R22 R(14,16) 1.1224 -DE/DX = 0.0 ! ! R23 R(14,17) 1.1261 -DE/DX = 0.0 ! ! R24 R(15,18) 1.1261 -DE/DX = 0.0 ! ! R25 R(15,19) 1.1224 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.2163 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.3283 -DE/DX = 0.0 ! ! A3 A(4,1,5) 120.7315 -DE/DX = 0.0 ! ! A4 A(1,2,3) 118.2163 -DE/DX = 0.0 ! ! A5 A(1,2,6) 120.3283 -DE/DX = 0.0 ! ! A6 A(3,2,6) 120.7315 -DE/DX = 0.0 ! ! A7 A(2,3,8) 96.7502 -DE/DX = 0.0 ! ! A8 A(2,3,14) 119.9215 -DE/DX = 0.0 ! ! A9 A(2,3,20) 119.9727 -DE/DX = 0.0 ! ! A10 A(8,3,14) 94.836 -DE/DX = 0.0 ! ! A11 A(8,3,20) 98.0385 -DE/DX = 0.0 ! ! A12 A(14,3,20) 116.2572 -DE/DX = 0.0 ! ! A13 A(1,4,9) 96.7502 -DE/DX = 0.0 ! ! A14 A(1,4,15) 119.9215 -DE/DX = 0.0 ! ! A15 A(1,4,23) 119.9727 -DE/DX = 0.0 ! ! A16 A(9,4,15) 94.8361 -DE/DX = 0.0 ! ! A17 A(9,4,23) 98.0385 -DE/DX = 0.0 ! ! A18 A(15,4,23) 116.2572 -DE/DX = 0.0 ! ! A19 A(8,7,11) 109.0179 -DE/DX = 0.0 ! ! A20 A(8,7,13) 134.7616 -DE/DX = 0.0 ! ! A21 A(11,7,13) 116.2183 -DE/DX = 0.0 ! ! A22 A(3,8,7) 100.0222 -DE/DX = 0.0 ! ! A23 A(3,8,9) 107.577 -DE/DX = 0.0 ! ! A24 A(3,8,22) 88.6201 -DE/DX = 0.0 ! ! A25 A(7,8,9) 106.9985 -DE/DX = 0.0 ! ! A26 A(7,8,22) 120.5096 -DE/DX = 0.0 ! ! A27 A(9,8,22) 126.1484 -DE/DX = 0.0 ! ! A28 A(4,9,8) 107.577 -DE/DX = 0.0 ! ! A29 A(4,9,10) 100.0222 -DE/DX = 0.0 ! ! A30 A(4,9,21) 88.6201 -DE/DX = 0.0 ! ! A31 A(8,9,10) 106.9985 -DE/DX = 0.0 ! ! A32 A(8,9,21) 126.1484 -DE/DX = 0.0 ! ! A33 A(10,9,21) 120.5096 -DE/DX = 0.0 ! ! A34 A(9,10,11) 109.0179 -DE/DX = 0.0 ! ! A35 A(9,10,12) 134.7616 -DE/DX = 0.0 ! ! A36 A(11,10,12) 116.2183 -DE/DX = 0.0 ! ! A37 A(7,11,10) 107.9643 -DE/DX = 0.0 ! ! A38 A(3,14,15) 113.5599 -DE/DX = 0.0 ! ! A39 A(3,14,16) 110.0826 -DE/DX = 0.0 ! ! A40 A(3,14,17) 107.456 -DE/DX = 0.0 ! ! A41 A(15,14,16) 109.9447 -DE/DX = 0.0 ! ! A42 A(15,14,17) 109.0782 -DE/DX = 0.0 ! ! A43 A(16,14,17) 106.4387 -DE/DX = 0.0 ! ! A44 A(4,15,14) 113.5599 -DE/DX = 0.0 ! ! A45 A(4,15,18) 107.456 -DE/DX = 0.0 ! ! A46 A(4,15,19) 110.0826 -DE/DX = 0.0 ! ! A47 A(14,15,18) 109.0782 -DE/DX = 0.0 ! ! A48 A(14,15,19) 109.9447 -DE/DX = 0.0 ! ! A49 A(18,15,19) 106.4387 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(4,1,2,6) -170.325 -DE/DX = 0.0 ! ! D3 D(5,1,2,3) 170.325 -DE/DX = 0.0 ! ! D4 D(5,1,2,6) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,4,9) 65.8823 -DE/DX = 0.0 ! ! D6 D(2,1,4,15) -33.6771 -DE/DX = 0.0 ! ! D7 D(2,1,4,23) 169.2274 -DE/DX = 0.0 ! ! D8 D(5,1,4,9) -104.4022 -DE/DX = 0.0 ! ! D9 D(5,1,4,15) 156.0385 -DE/DX = 0.0 ! ! D10 D(5,1,4,23) -1.057 -DE/DX = 0.0 ! ! D11 D(1,2,3,8) -65.8822 -DE/DX = 0.0 ! ! D12 D(1,2,3,14) 33.6771 -DE/DX = 0.0 ! ! D13 D(1,2,3,20) -169.2273 -DE/DX = 0.0 ! ! D14 D(6,2,3,8) 104.4022 -DE/DX = 0.0 ! ! D15 D(6,2,3,14) -156.0385 -DE/DX = 0.0 ! ! D16 D(6,2,3,20) 1.0571 -DE/DX = 0.0 ! ! D17 D(2,3,8,7) -54.0291 -DE/DX = 0.0 ! ! D18 D(2,3,8,9) 57.5262 -DE/DX = 0.0 ! ! D19 D(2,3,8,22) -174.789 -DE/DX = 0.0 ! ! D20 D(14,3,8,7) -174.9667 -DE/DX = 0.0 ! ! D21 D(14,3,8,9) -63.4113 -DE/DX = 0.0 ! ! D22 D(14,3,8,22) 64.2734 -DE/DX = 0.0 ! ! D23 D(20,3,8,7) 67.6245 -DE/DX = 0.0 ! ! D24 D(20,3,8,9) 179.1798 -DE/DX = 0.0 ! ! D25 D(20,3,8,22) -53.1354 -DE/DX = 0.0 ! ! D26 D(2,3,14,15) -32.2119 -DE/DX = 0.0 ! ! D27 D(2,3,14,16) -155.9672 -DE/DX = 0.0 ! ! D28 D(2,3,14,17) 88.513 -DE/DX = 0.0 ! ! D29 D(8,3,14,15) 68.4373 -DE/DX = 0.0 ! ! D30 D(8,3,14,16) -55.3181 -DE/DX = 0.0 ! ! D31 D(8,3,14,17) -170.8378 -DE/DX = 0.0 ! ! D32 D(20,3,14,15) 169.8703 -DE/DX = 0.0 ! ! D33 D(20,3,14,16) 46.1149 -DE/DX = 0.0 ! ! D34 D(20,3,14,17) -69.4048 -DE/DX = 0.0 ! ! D35 D(1,4,9,8) -57.5262 -DE/DX = 0.0 ! ! D36 D(1,4,9,10) 54.0291 -DE/DX = 0.0 ! ! D37 D(1,4,9,21) 174.789 -DE/DX = 0.0 ! ! D38 D(15,4,9,8) 63.4113 -DE/DX = 0.0 ! ! D39 D(15,4,9,10) 174.9667 -DE/DX = 0.0 ! ! D40 D(15,4,9,21) -64.2734 -DE/DX = 0.0 ! ! D41 D(23,4,9,8) -179.1798 -DE/DX = 0.0 ! ! D42 D(23,4,9,10) -67.6245 -DE/DX = 0.0 ! ! D43 D(23,4,9,21) 53.1354 -DE/DX = 0.0 ! ! D44 D(1,4,15,14) 32.2119 -DE/DX = 0.0 ! ! D45 D(1,4,15,18) -88.513 -DE/DX = 0.0 ! ! D46 D(1,4,15,19) 155.9673 -DE/DX = 0.0 ! ! D47 D(9,4,15,14) -68.4373 -DE/DX = 0.0 ! ! D48 D(9,4,15,18) 170.8378 -DE/DX = 0.0 ! ! D49 D(9,4,15,19) 55.3181 -DE/DX = 0.0 ! ! D50 D(23,4,15,14) -169.8703 -DE/DX = 0.0 ! ! D51 D(23,4,15,18) 69.4048 -DE/DX = 0.0 ! ! D52 D(23,4,15,19) -46.1149 -DE/DX = 0.0 ! ! D53 D(11,7,8,3) 111.6815 -DE/DX = 0.0 ! ! D54 D(11,7,8,9) -0.3244 -DE/DX = 0.0 ! ! D55 D(11,7,8,22) -153.9739 -DE/DX = 0.0 ! ! D56 D(13,7,8,3) -68.9004 -DE/DX = 0.0 ! ! D57 D(13,7,8,9) 179.0937 -DE/DX = 0.0 ! ! D58 D(13,7,8,22) 25.4442 -DE/DX = 0.0 ! ! D59 D(8,7,11,10) 0.5275 -DE/DX = 0.0 ! ! D60 D(13,7,11,10) -179.0119 -DE/DX = 0.0 ! ! D61 D(3,8,9,4) 0.0 -DE/DX = 0.0 ! ! D62 D(3,8,9,10) -106.7222 -DE/DX = 0.0 ! ! D63 D(3,8,9,21) 101.5443 -DE/DX = 0.0 ! ! D64 D(7,8,9,4) 106.7222 -DE/DX = 0.0 ! ! D65 D(7,8,9,10) 0.0 -DE/DX = 0.0 ! ! D66 D(7,8,9,21) -151.7335 -DE/DX = 0.0 ! ! D67 D(22,8,9,4) -101.5442 -DE/DX = 0.0 ! ! D68 D(22,8,9,10) 151.7336 -DE/DX = 0.0 ! ! D69 D(22,8,9,21) 0.0001 -DE/DX = 0.0 ! ! D70 D(4,9,10,11) -111.6816 -DE/DX = 0.0 ! ! D71 D(4,9,10,12) 68.9003 -DE/DX = 0.0 ! ! D72 D(8,9,10,11) 0.3243 -DE/DX = 0.0 ! ! D73 D(8,9,10,12) -179.0938 -DE/DX = 0.0 ! ! D74 D(21,9,10,11) 153.9738 -DE/DX = 0.0 ! ! D75 D(21,9,10,12) -25.4443 -DE/DX = 0.0 ! ! D76 D(9,10,11,7) -0.5275 -DE/DX = 0.0 ! ! D77 D(12,10,11,7) 179.012 -DE/DX = 0.0 ! ! D78 D(3,14,15,4) 0.0 -DE/DX = 0.0 ! ! D79 D(3,14,15,18) 119.8073 -DE/DX = 0.0 ! ! D80 D(3,14,15,19) -123.8304 -DE/DX = 0.0 ! ! D81 D(16,14,15,4) 123.8303 -DE/DX = 0.0 ! ! D82 D(16,14,15,18) -116.3624 -DE/DX = 0.0 ! ! D83 D(16,14,15,19) 0.0 -DE/DX = 0.0 ! ! D84 D(17,14,15,4) -119.8074 -DE/DX = 0.0 ! ! D85 D(17,14,15,18) 0.0 -DE/DX = 0.0 ! ! 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Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 40 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 10 18:25:27 2015.