Entering Gaussian System, Link 0=g03 Initial command: /home/gaussian/g03/l1.exe /disk2/scratch2/Gau-24569.inp -scrdir=/disk2/scratch2/ Entering Link 1 = /home/gaussian/g03/l1.exe PID= 24570. Copyright (c) 1988,1990,1992,1993,1995,1998,2003, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the 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 DFARS: RESTRICTED RIGHTS LEGEND Use, duplication or disclosure by the US Government is subject to restrictions as set forth in subparagraph (c)(1)(ii) of the Rights in Technical Data and Computer Software clause at DFARS 252.227-7013. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA 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 subparagraph (c) of the Commercial Computer Software - Restricted Rights clause at FAR 52.227-19. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA --------------------------------------------------------------- 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 03, Revision B.03, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 2003. ********************************************* Gaussian 03: x86-Linux-G03RevB.03 4-May-2003 9-Jun-2005 ********************************************* %chk=paddon1asyn -------------------------------------------------- # hf/3-21g guess=read geom=checkpoint freq=noraman -------------------------------------------------- 1/10=4,29=2,30=1,38=1/1,3; 2/40=1/2; 3/5=5,11=9,16=1,25=1,30=1/1,2,3; 4/5=1/1; 5/5=2,38=6/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------------------------------ Paddon-Row JACS 1992 114 10638 1asyn ------------------------------------ Redundant internal coordinates taken from checkpoint file: paddon1asyn.chk Charge = 0 Multiplicity = 1 C,0,0.3563094793,0.,1.6761078345 O,0,0.318518899,0.,2.9303485495 Li,0,2.0477787147,0.,3.2475170404 H,0,2.4159217551,0.,1.558621436 C,0,0.0142905212,-1.1537244162,0.732966103 C,0,0.0142905212,1.1537244162,0.732966103 C,0,-1.4877575456,-0.7883479362,0.5228296791 C,0,-1.4877575456,0.7883479362,0.5228296791 C,0,0.8195232458,-0.7947894623,-0.5226675988 C,0,0.8195232458,0.7947894623,-0.5226675988 C,0,0.3718636183,-1.4577805053,-1.7930373316 C,0,0.3718636183,1.4577805053,-1.7930373316 H,0,-1.8645163242,-1.2143854966,-0.3886098494 H,0,-1.8645163242,1.2143854966,-0.3886098494 H,0,-2.0702697151,-1.1649568824,1.352394166 H,0,-2.0702697151,1.1649568824,1.352394166 H,0,1.8477821062,-1.1012100637,-0.3650633713 H,0,1.8477821062,1.1012100637,-0.3650633713 H,0,0.1890348842,-2.1457296908,1.1107267155 H,0,0.1890348842,2.1457296908,1.1107267155 O,0,-0.497155708,2.2951672378,-1.8849817345 H,0,0.9450626911,1.1690326789,-2.6704428749 O,0,-0.497155708,-2.2951672378,-1.8849817345 H,0,0.9450626911,-1.1690326789,-2.6704428749 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2548 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.5289 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.5289 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.7581 calculate D2E/DX2 analytically ! ! R5 R(3,4) 1.7286 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.5601 calculate D2E/DX2 analytically ! ! R7 R(5,9) 1.5342 calculate D2E/DX2 analytically ! ! R8 R(5,19) 1.0758 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.5601 calculate D2E/DX2 analytically ! ! R10 R(6,10) 1.5342 calculate D2E/DX2 analytically ! ! R11 R(6,20) 1.0758 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.5767 calculate D2E/DX2 analytically ! ! R13 R(7,13) 1.0743 calculate D2E/DX2 analytically ! ! R14 R(7,15) 1.0814 calculate D2E/DX2 analytically ! ! R15 R(8,14) 1.0743 calculate D2E/DX2 analytically ! ! R16 R(8,16) 1.0814 calculate D2E/DX2 analytically ! ! R17 R(9,10) 1.5896 calculate D2E/DX2 analytically ! ! R18 R(9,11) 1.5013 calculate D2E/DX2 analytically ! ! R19 R(9,17) 1.0845 calculate D2E/DX2 analytically ! ! R20 R(10,12) 1.5013 calculate D2E/DX2 analytically ! ! R21 R(10,18) 1.0845 calculate D2E/DX2 analytically ! ! R22 R(11,23) 1.2103 calculate D2E/DX2 analytically ! ! R23 R(11,24) 1.0871 calculate D2E/DX2 analytically ! ! R24 R(12,21) 1.2103 calculate D2E/DX2 analytically ! ! R25 R(12,22) 1.0871 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 127.579 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 127.579 calculate D2E/DX2 analytically ! ! A3 A(5,1,6) 97.9817 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 98.6675 calculate D2E/DX2 analytically ! ! A5 A(2,3,4) 91.9036 calculate D2E/DX2 analytically ! ! A6 A(1,5,7) 96.9925 calculate D2E/DX2 analytically ! ! A7 A(1,5,9) 102.1755 calculate D2E/DX2 analytically ! ! A8 A(1,5,19) 116.2883 calculate D2E/DX2 analytically ! ! A9 A(7,5,9) 109.8949 calculate D2E/DX2 analytically ! ! A10 A(7,5,19) 114.813 calculate D2E/DX2 analytically ! ! A11 A(9,5,19) 114.6998 calculate D2E/DX2 analytically ! ! A12 A(1,6,8) 96.9925 calculate D2E/DX2 analytically ! ! A13 A(1,6,10) 102.1755 calculate D2E/DX2 analytically ! ! A14 A(1,6,20) 116.2883 calculate D2E/DX2 analytically ! ! A15 A(8,6,10) 109.8949 calculate D2E/DX2 analytically ! ! A16 A(8,6,20) 114.813 calculate D2E/DX2 analytically ! ! A17 A(10,6,20) 114.6998 calculate D2E/DX2 analytically ! ! A18 A(5,7,8) 103.5448 calculate D2E/DX2 analytically ! ! A19 A(5,7,13) 111.0418 calculate D2E/DX2 analytically ! ! A20 A(5,7,15) 109.4967 calculate D2E/DX2 analytically ! ! A21 A(8,7,13) 113.3635 calculate D2E/DX2 analytically ! ! A22 A(8,7,15) 110.3818 calculate D2E/DX2 analytically ! ! A23 A(13,7,15) 108.8936 calculate D2E/DX2 analytically ! ! A24 A(6,8,7) 103.5448 calculate D2E/DX2 analytically ! ! A25 A(6,8,14) 111.0418 calculate D2E/DX2 analytically ! ! A26 A(6,8,16) 109.4967 calculate D2E/DX2 analytically ! ! A27 A(7,8,14) 113.3635 calculate D2E/DX2 analytically ! ! A28 A(7,8,16) 110.3818 calculate D2E/DX2 analytically ! ! A29 A(14,8,16) 108.8936 calculate D2E/DX2 analytically ! ! A30 A(5,9,10) 103.5298 calculate D2E/DX2 analytically ! ! A31 A(5,9,11) 115.6404 calculate D2E/DX2 analytically ! ! A32 A(5,9,17) 108.2161 calculate D2E/DX2 analytically ! ! A33 A(10,9,11) 116.2074 calculate D2E/DX2 analytically ! ! A34 A(10,9,17) 106.4128 calculate D2E/DX2 analytically ! ! A35 A(11,9,17) 106.3158 calculate D2E/DX2 analytically ! ! A36 A(6,10,9) 103.5298 calculate D2E/DX2 analytically ! ! A37 A(6,10,12) 115.6404 calculate D2E/DX2 analytically ! ! A38 A(6,10,18) 108.2161 calculate D2E/DX2 analytically ! ! A39 A(9,10,12) 116.2074 calculate D2E/DX2 analytically ! ! A40 A(9,10,18) 106.4128 calculate D2E/DX2 analytically ! ! A41 A(12,10,18) 106.3158 calculate D2E/DX2 analytically ! ! A42 A(9,11,23) 125.7276 calculate D2E/DX2 analytically ! ! A43 A(9,11,24) 114.1074 calculate D2E/DX2 analytically ! ! A44 A(23,11,24) 120.0693 calculate D2E/DX2 analytically ! ! A45 A(10,12,21) 125.7276 calculate D2E/DX2 analytically ! ! A46 A(10,12,22) 114.1074 calculate D2E/DX2 analytically ! ! A47 A(21,12,22) 120.0693 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) 107.7931 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,3) -107.7931 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,7) 92.2874 calculate D2E/DX2 analytically ! ! D4 D(2,1,5,9) -155.5523 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,19) -29.8642 calculate D2E/DX2 analytically ! ! D6 D(6,1,5,7) -59.9572 calculate D2E/DX2 analytically ! ! D7 D(6,1,5,9) 52.2031 calculate D2E/DX2 analytically ! ! D8 D(6,1,5,19) 177.8912 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,8) -92.2874 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,10) 155.5523 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,20) 29.8642 calculate D2E/DX2 analytically ! ! D12 D(5,1,6,8) 59.9572 calculate D2E/DX2 analytically ! ! D13 D(5,1,6,10) -52.2031 calculate D2E/DX2 analytically ! ! D14 D(5,1,6,20) -177.8912 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D16 D(1,5,7,8) 35.7517 calculate D2E/DX2 analytically ! ! D17 D(1,5,7,13) 157.7387 calculate D2E/DX2 analytically ! ! D18 D(1,5,7,15) -81.9794 calculate D2E/DX2 analytically ! ! D19 D(9,5,7,8) -69.9341 calculate D2E/DX2 analytically ! ! D20 D(9,5,7,13) 52.053 calculate D2E/DX2 analytically ! ! D21 D(9,5,7,15) 172.3348 calculate D2E/DX2 analytically ! ! D22 D(19,5,7,8) 159.0019 calculate D2E/DX2 analytically ! ! D23 D(19,5,7,13) -79.0111 calculate D2E/DX2 analytically ! ! D24 D(19,5,7,15) 41.2708 calculate D2E/DX2 analytically ! ! D25 D(1,5,9,10) -32.2291 calculate D2E/DX2 analytically ! ! D26 D(1,5,9,11) -160.4971 calculate D2E/DX2 analytically ! ! D27 D(1,5,9,17) 80.4237 calculate D2E/DX2 analytically ! ! D28 D(7,5,9,10) 69.9242 calculate D2E/DX2 analytically ! ! D29 D(7,5,9,11) -58.3438 calculate D2E/DX2 analytically ! ! D30 D(7,5,9,17) -177.423 calculate D2E/DX2 analytically ! ! D31 D(19,5,9,10) -158.9519 calculate D2E/DX2 analytically ! ! D32 D(19,5,9,11) 72.7801 calculate D2E/DX2 analytically ! ! D33 D(19,5,9,17) -46.2991 calculate D2E/DX2 analytically ! ! D34 D(1,6,8,7) -35.7517 calculate D2E/DX2 analytically ! ! D35 D(1,6,8,14) -157.7387 calculate D2E/DX2 analytically ! ! D36 D(1,6,8,16) 81.9794 calculate D2E/DX2 analytically ! ! D37 D(10,6,8,7) 69.9341 calculate D2E/DX2 analytically ! ! D38 D(10,6,8,14) -52.053 calculate D2E/DX2 analytically ! ! D39 D(10,6,8,16) -172.3348 calculate D2E/DX2 analytically ! ! D40 D(20,6,8,7) -159.0019 calculate D2E/DX2 analytically ! ! D41 D(20,6,8,14) 79.0111 calculate D2E/DX2 analytically ! ! D42 D(20,6,8,16) -41.2708 calculate D2E/DX2 analytically ! ! D43 D(1,6,10,9) 32.2291 calculate D2E/DX2 analytically ! ! D44 D(1,6,10,12) 160.4971 calculate D2E/DX2 analytically ! ! D45 D(1,6,10,18) -80.4237 calculate D2E/DX2 analytically ! ! D46 D(8,6,10,9) -69.9242 calculate D2E/DX2 analytically ! ! D47 D(8,6,10,12) 58.3438 calculate D2E/DX2 analytically ! ! D48 D(8,6,10,18) 177.423 calculate D2E/DX2 analytically ! ! D49 D(20,6,10,9) 158.9519 calculate D2E/DX2 analytically ! ! D50 D(20,6,10,12) -72.7801 calculate D2E/DX2 analytically ! ! D51 D(20,6,10,18) 46.2991 calculate D2E/DX2 analytically ! ! D52 D(5,7,8,6) 0.0 calculate D2E/DX2 analytically ! ! D53 D(5,7,8,14) 120.4226 calculate D2E/DX2 analytically ! ! D54 D(5,7,8,16) -117.1122 calculate D2E/DX2 analytically ! ! D55 D(13,7,8,6) -120.4226 calculate D2E/DX2 analytically ! ! D56 D(13,7,8,14) 0.0 calculate D2E/DX2 analytically ! ! D57 D(13,7,8,16) 122.4653 calculate D2E/DX2 analytically ! ! D58 D(15,7,8,6) 117.1122 calculate D2E/DX2 analytically ! ! D59 D(15,7,8,14) -122.4653 calculate D2E/DX2 analytically ! ! D60 D(15,7,8,16) 0.0 calculate D2E/DX2 analytically ! ! D61 D(5,9,10,6) 0.0 calculate D2E/DX2 analytically ! ! D62 D(5,9,10,12) -127.9164 calculate D2E/DX2 analytically ! ! D63 D(5,9,10,18) 113.9578 calculate D2E/DX2 analytically ! ! D64 D(11,9,10,6) 127.9164 calculate D2E/DX2 analytically ! ! D65 D(11,9,10,12) 0.0 calculate D2E/DX2 analytically ! ! D66 D(11,9,10,18) -118.1258 calculate D2E/DX2 analytically ! ! D67 D(17,9,10,6) -113.9578 calculate D2E/DX2 analytically ! ! D68 D(17,9,10,12) 118.1258 calculate D2E/DX2 analytically ! ! D69 D(17,9,10,18) 0.0 calculate D2E/DX2 analytically ! ! D70 D(5,9,11,23) -4.8724 calculate D2E/DX2 analytically ! ! D71 D(5,9,11,24) 178.705 calculate D2E/DX2 analytically ! ! D72 D(10,9,11,23) -126.5742 calculate D2E/DX2 analytically ! ! D73 D(10,9,11,24) 57.0031 calculate D2E/DX2 analytically ! ! D74 D(17,9,11,23) 115.2467 calculate D2E/DX2 analytically ! ! D75 D(17,9,11,24) -61.1759 calculate D2E/DX2 analytically ! ! D76 D(6,10,12,21) 4.8724 calculate D2E/DX2 analytically ! ! D77 D(6,10,12,22) -178.705 calculate D2E/DX2 analytically ! ! D78 D(9,10,12,21) 126.5742 calculate D2E/DX2 analytically ! ! D79 D(9,10,12,22) -57.0031 calculate D2E/DX2 analytically ! ! D80 D(18,10,12,21) -115.2467 calculate D2E/DX2 analytically ! ! D81 D(18,10,12,22) 61.1759 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.356309 0.000000 1.676108 2 8 0 0.318519 0.000000 2.930349 3 3 0 2.047779 0.000000 3.247517 4 1 0 2.415922 0.000000 1.558621 5 6 0 0.014291 -1.153724 0.732966 6 6 0 0.014291 1.153724 0.732966 7 6 0 -1.487758 -0.788348 0.522830 8 6 0 -1.487758 0.788348 0.522830 9 6 0 0.819523 -0.794789 -0.522668 10 6 0 0.819523 0.794789 -0.522668 11 6 0 0.371864 -1.457781 -1.793037 12 6 0 0.371864 1.457781 -1.793037 13 1 0 -1.864516 -1.214385 -0.388610 14 1 0 -1.864516 1.214385 -0.388610 15 1 0 -2.070270 -1.164957 1.352394 16 1 0 -2.070270 1.164957 1.352394 17 1 0 1.847782 -1.101210 -0.365063 18 1 0 1.847782 1.101210 -0.365063 19 1 0 0.189035 -2.145730 1.110727 20 1 0 0.189035 2.145730 1.110727 21 8 0 -0.497156 2.295167 -1.884982 22 1 0 0.945063 1.169033 -2.670443 23 8 0 -0.497156 -2.295167 -1.884982 24 1 0 0.945063 -1.169033 -2.670443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.254810 0.000000 3 Li 2.308765 1.758106 0.000000 4 H 2.062960 2.506139 1.728554 0.000000 5 C 1.528912 2.500425 3.433529 2.789376 0.000000 6 C 1.528912 2.500425 3.433529 2.789376 2.307449 7 C 2.313466 3.111314 4.532707 4.114981 1.560066 8 C 2.313466 3.111314 4.532707 4.114981 2.464133 9 C 2.383458 3.578549 4.044081 2.740792 1.534226 10 C 2.383458 3.578549 4.044081 2.740792 2.453920 11 C 3.763022 4.943515 5.508267 4.187710 2.569242 12 C 3.763022 4.943515 5.508267 4.187710 3.650823 13 H 3.266475 4.154017 5.477427 4.856809 2.188956 14 H 3.266475 4.154017 5.477427 4.856809 3.224251 15 H 2.711126 3.090854 4.680485 4.639566 2.174674 16 H 2.711126 3.090854 4.680485 4.639566 3.178894 17 H 2.757451 3.796189 3.781984 2.288233 2.137783 18 H 2.757451 3.796189 3.781984 2.288233 3.106781 19 H 2.225262 2.816371 3.553162 3.124707 1.075785 20 H 2.225262 2.816371 3.553162 3.124707 3.325603 21 O 4.321754 5.396344 6.171469 5.060851 4.360055 22 H 4.539358 5.755698 6.132281 4.627640 4.224302 23 O 4.321754 5.396344 6.171469 5.060851 2.901400 24 H 4.539358 5.755698 6.132281 4.627640 3.528422 6 7 8 9 10 6 C 0.000000 7 C 2.464133 0.000000 8 C 1.560066 1.576696 0.000000 9 C 2.453920 2.533111 2.987128 0.000000 10 C 1.534226 2.987128 2.533111 1.589579 0.000000 11 C 3.650823 3.044597 3.723778 1.501265 2.624559 12 C 2.569242 3.723778 3.044597 2.624559 1.501265 13 H 3.224251 1.074326 2.232400 2.719945 3.355417 14 H 2.188956 2.232400 1.074326 3.355417 2.719945 15 H 3.178894 1.081357 2.200658 3.464648 3.963252 16 H 2.174674 2.200658 1.081357 3.963252 3.464648 17 H 3.106781 3.465842 3.935049 1.084458 2.162630 18 H 2.137783 3.935049 3.465842 2.162630 1.084458 19 H 3.325603 2.236010 3.430170 2.211455 3.422301 20 H 1.075785 3.430170 2.236010 3.422301 2.211455 21 O 2.901400 4.035705 3.008214 3.624552 2.416749 22 H 3.528422 4.466200 4.032434 2.912953 2.183748 23 O 4.360055 3.008214 4.035705 2.416749 3.624552 24 H 4.224302 4.032434 4.466200 2.183748 2.912953 11 12 13 14 15 11 C 0.000000 12 C 2.915561 0.000000 13 H 2.651990 3.756898 0.000000 14 H 3.756898 2.651990 2.428771 0.000000 15 H 3.992931 4.768281 1.753817 2.955453 0.000000 16 H 4.768281 3.992931 2.955453 1.753817 2.329914 17 H 2.084367 3.281140 3.714098 4.375351 4.278417 18 H 3.281140 2.084367 4.375351 3.714098 4.841106 19 H 2.989740 4.631475 2.707856 4.213722 2.474828 20 H 4.631475 2.989740 4.213722 2.707856 4.015409 21 O 3.853345 1.210316 4.052871 2.297149 4.992770 22 H 2.828170 1.087094 4.333726 3.619745 5.542829 23 O 1.210316 3.853345 2.297149 4.052871 3.772621 24 H 1.087094 2.828170 3.619745 4.333726 5.027471 16 17 18 19 20 16 H 0.000000 17 H 4.841106 0.000000 18 H 4.278417 2.202420 0.000000 19 H 4.015409 2.453654 3.933448 0.000000 20 H 2.474828 3.933448 2.453654 4.291459 0.000000 21 O 3.772621 4.398211 3.038819 5.400620 3.076924 22 H 5.027471 3.359119 2.476747 5.084926 3.977783 23 O 4.992770 3.038819 4.398211 3.076924 5.400620 24 H 5.542829 2.476747 3.359119 3.977783 5.084926 21 22 23 24 21 O 0.000000 22 H 1.991261 0.000000 23 O 4.590334 3.833748 0.000000 24 H 3.833748 2.338065 1.991261 0.000000 Stoichiometry C9H11LiO3 Framework group CS[SG(CHLiO),X(C8H10O2)] Deg. of freedom 35 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.181208 1.703953 0.000000 2 8 0 0.014018 2.947575 0.000000 3 3 0 1.701248 3.441732 0.000000 4 1 0 2.241936 1.799918 0.000000 5 6 0 -0.061524 0.730519 1.153724 6 6 0 -0.061524 0.730519 -1.153724 7 6 0 -1.533818 0.366300 0.788348 8 6 0 -1.533818 0.366300 -0.788348 9 6 0 0.869144 -0.435188 0.794789 10 6 0 0.869144 -0.435188 -0.794789 11 6 0 0.555149 -1.745014 1.457781 12 6 0 0.555149 -1.745014 -1.457781 13 1 0 -1.814380 -0.579192 1.214385 14 1 0 -1.814380 -0.579192 -1.214385 15 1 0 -2.198932 1.131232 1.164957 16 1 0 -2.198932 1.131232 -1.164957 17 1 0 1.875613 -0.172176 1.101210 18 1 0 1.875613 -0.172176 -1.101210 19 1 0 0.073251 1.124314 2.145730 20 1 0 0.073251 1.124314 -2.145730 21 8 0 -0.299718 -1.926263 -2.295167 22 1 0 1.215943 -2.558494 -1.169033 23 8 0 -0.299718 -1.926263 2.295167 24 1 0 1.215943 -2.558494 1.169033 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1524159 0.8038647 0.6368144 Standard basis: 3-21G (6D, 7F) There are 78 symmetry adapted basis functions of A' symmetry. There are 61 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 139 basis functions, 228 primitive gaussians, 139 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 775.1372934891 Hartrees. NAtoms= 24 NActive= 24 NUniq= 14 SFac= 3.85D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 139 RedAO= T NBF= 78 61 NBsUse= 139 1.00D-06 NBFU= 78 61 Initial guess read from the checkpoint file: paddon1asyn.chk Initial guess 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') (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') (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") (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') 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(RHF) = -575.963552379 A.U. after 1 cycles Convg = 0.8317D-09 -V/T = 2.0018 S**2 = 0.0000 Range of M.O.s used for correlation: 1 139 NBasis= 139 NAE= 46 NBE= 46 NFC= 0 NFV= 0 NROrb= 139 NOA= 46 NOB= 46 NVA= 93 NVB= 93 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 25 centers at a time, making 1 passes doing MaxLOS=1. FoFDir/FoFCou used for L=0 through L=1. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 45 IRICut= 45 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 45 degrees of freedom in the 1st order CPHF. 45 vectors were produced by pass 0. AX will form 45 AO Fock derivatives at one time. 45 vectors were produced by pass 1. 45 vectors were produced by pass 2. 45 vectors were produced by pass 3. 45 vectors were produced by pass 4. 45 vectors were produced by pass 5. 45 vectors were produced by pass 6. 16 vectors were produced by pass 7. 3 vectors were produced by pass 8. Inv2: IOpt= 1 Iter= 1 AM= 3.50D-15 Conv= 1.00D-12. Inverted reduced A of dimension 334 with in-core refinement. Isotropic polarizability for W= 0.000000 96.78 Bohr**3. End of Minotr Frequency-dependent properties file 721 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') (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') (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") (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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -20.47837 -20.47812 -20.45203 -11.31316 -11.28894 Alpha occ. eigenvalues -- -11.28844 -11.20448 -11.20412 -11.19462 -11.19346 Alpha occ. eigenvalues -- -11.17371 -11.17352 -2.40251 -1.41963 -1.41877 Alpha occ. eigenvalues -- -1.39429 -1.19814 -1.05965 -1.03484 -0.95170 Alpha occ. eigenvalues -- -0.92348 -0.82621 -0.80755 -0.75567 -0.75080 Alpha occ. eigenvalues -- -0.71286 -0.69188 -0.65815 -0.64801 -0.64425 Alpha occ. eigenvalues -- -0.60654 -0.59174 -0.58692 -0.58084 -0.56413 Alpha occ. eigenvalues -- -0.54368 -0.52145 -0.51759 -0.50198 -0.48788 Alpha occ. eigenvalues -- -0.46386 -0.44142 -0.43125 -0.42489 -0.38006 Alpha occ. eigenvalues -- -0.31353 Alpha virt. eigenvalues -- 0.02494 0.06186 0.07924 0.12638 0.13099 Alpha virt. eigenvalues -- 0.15852 0.16355 0.21188 0.24134 0.25387 Alpha virt. eigenvalues -- 0.28520 0.29044 0.30719 0.33534 0.34430 Alpha virt. eigenvalues -- 0.34820 0.34901 0.36256 0.36281 0.38219 Alpha virt. eigenvalues -- 0.38248 0.39872 0.40635 0.41677 0.43347 Alpha virt. eigenvalues -- 0.44821 0.47704 0.50870 0.51260 0.55595 Alpha virt. eigenvalues -- 0.55988 0.60466 0.62871 0.69122 0.85647 Alpha virt. eigenvalues -- 0.93887 0.97777 0.97857 1.00457 1.00876 Alpha virt. eigenvalues -- 1.01042 1.01227 1.03149 1.03589 1.06341 Alpha virt. eigenvalues -- 1.07260 1.08528 1.09357 1.11753 1.12064 Alpha virt. eigenvalues -- 1.13682 1.19777 1.20655 1.24003 1.28039 Alpha virt. eigenvalues -- 1.29072 1.30357 1.31943 1.33067 1.35641 Alpha virt. eigenvalues -- 1.36302 1.37293 1.40125 1.42329 1.43705 Alpha virt. eigenvalues -- 1.45878 1.46553 1.52659 1.58243 1.59140 Alpha virt. eigenvalues -- 1.62952 1.69601 1.80600 1.83101 1.91870 Alpha virt. eigenvalues -- 1.92083 1.93074 1.97409 1.98302 2.01137 Alpha virt. eigenvalues -- 2.03427 2.04860 2.08445 2.12175 2.22985 Alpha virt. eigenvalues -- 2.44106 2.44676 2.46131 2.87299 3.38778 Alpha virt. eigenvalues -- 3.45688 3.60516 3.69385 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.010357 0.382673 0.010941 0.068480 0.151222 0.151222 2 O 0.382673 8.318248 0.151048 -0.026937 -0.054542 -0.054542 3 Li 0.010941 0.151048 2.262823 0.272875 -0.015912 -0.015912 4 H 0.068480 -0.026937 0.272875 1.074314 -0.017188 -0.017188 5 C 0.151222 -0.054542 -0.015912 -0.017188 6.107062 -0.319128 6 C 0.151222 -0.054542 -0.015912 -0.017188 -0.319128 6.107062 7 C -0.128630 0.000458 0.003031 0.000857 0.200568 -0.053144 8 C -0.128630 0.000458 0.003031 0.000857 -0.053144 0.200568 9 C -0.098522 0.001214 -0.004618 -0.007183 0.110561 -0.025934 10 C -0.098522 0.001214 -0.004618 -0.007183 -0.025934 0.110561 11 C 0.003810 -0.000013 0.001754 0.000320 -0.051981 0.001133 12 C 0.003810 -0.000013 0.001754 0.000320 0.001133 -0.051981 13 H 0.003598 -0.000005 -0.000056 -0.000009 -0.030987 0.001954 14 H 0.003598 -0.000005 -0.000056 -0.000009 0.001954 -0.030987 15 H 0.001469 0.000650 0.000596 -0.000005 -0.046908 0.004962 16 H 0.001469 0.000650 0.000596 -0.000005 0.004962 -0.046908 17 H 0.000240 0.000031 0.002476 0.005241 -0.039714 0.003453 18 H 0.000240 0.000031 0.002476 0.005241 0.003453 -0.039714 19 H -0.027559 -0.000582 -0.002293 -0.001825 0.412518 0.002989 20 H -0.027559 -0.000582 -0.002293 -0.001825 0.002989 0.412518 21 O 0.000039 0.000000 0.000195 -0.000001 -0.000011 0.009276 22 H -0.000086 0.000000 0.000046 -0.000012 -0.000011 0.004311 23 O 0.000039 0.000000 0.000195 -0.000001 0.009276 -0.000011 24 H -0.000086 0.000000 0.000046 -0.000012 0.004311 -0.000011 7 8 9 10 11 12 1 C -0.128630 -0.128630 -0.098522 -0.098522 0.003810 0.003810 2 O 0.000458 0.000458 0.001214 0.001214 -0.000013 -0.000013 3 Li 0.003031 0.003031 -0.004618 -0.004618 0.001754 0.001754 4 H 0.000857 0.000857 -0.007183 -0.007183 0.000320 0.000320 5 C 0.200568 -0.053144 0.110561 -0.025934 -0.051981 0.001133 6 C -0.053144 0.200568 -0.025934 0.110561 0.001133 -0.051981 7 C 5.587869 0.211554 -0.089988 0.011994 -0.004981 0.001058 8 C 0.211554 5.587869 0.011994 -0.089988 0.001058 -0.004981 9 C -0.089988 0.011994 6.150175 0.137092 0.100379 -0.031050 10 C 0.011994 -0.089988 0.137092 6.150175 -0.031050 0.100379 11 C -0.004981 0.001058 0.100379 -0.031050 4.757640 -0.014564 12 C 0.001058 -0.004981 -0.031050 0.100379 -0.014564 4.757640 13 H 0.376432 -0.029275 -0.009684 0.000306 0.001668 -0.000023 14 H -0.029275 0.376432 0.000306 -0.009684 -0.000023 0.001668 15 H 0.388317 -0.039347 0.003768 -0.000344 -0.000002 0.000000 16 H -0.039347 0.388317 -0.000344 0.003768 0.000000 -0.000002 17 H 0.003137 -0.000270 0.380353 -0.032433 -0.035995 0.001324 18 H -0.000270 0.003137 -0.032433 0.380353 0.001324 -0.035995 19 H -0.020265 0.002356 -0.026928 0.002153 -0.000747 -0.000015 20 H 0.002356 -0.020265 0.002153 -0.026928 -0.000015 -0.000747 21 O 0.000054 -0.008201 0.001541 -0.087686 -0.000201 0.517229 22 H 0.000014 -0.000286 0.004432 -0.119115 -0.001234 0.370707 23 O -0.008201 0.000054 -0.087686 0.001541 0.517229 -0.000201 24 H -0.000286 0.000014 -0.119115 0.004432 0.370707 -0.001234 13 14 15 16 17 18 1 C 0.003598 0.003598 0.001469 0.001469 0.000240 0.000240 2 O -0.000005 -0.000005 0.000650 0.000650 0.000031 0.000031 3 Li -0.000056 -0.000056 0.000596 0.000596 0.002476 0.002476 4 H -0.000009 -0.000009 -0.000005 -0.000005 0.005241 0.005241 5 C -0.030987 0.001954 -0.046908 0.004962 -0.039714 0.003453 6 C 0.001954 -0.030987 0.004962 -0.046908 0.003453 -0.039714 7 C 0.376432 -0.029275 0.388317 -0.039347 0.003137 -0.000270 8 C -0.029275 0.376432 -0.039347 0.388317 -0.000270 0.003137 9 C -0.009684 0.000306 0.003768 -0.000344 0.380353 -0.032433 10 C 0.000306 -0.009684 -0.000344 0.003768 -0.032433 0.380353 11 C 0.001668 -0.000023 -0.000002 0.000000 -0.035995 0.001324 12 C -0.000023 0.001668 0.000000 -0.000002 0.001324 -0.035995 13 H 0.418675 -0.002752 -0.016360 0.001243 0.000068 0.000002 14 H -0.002752 0.418675 0.001243 -0.016360 0.000002 0.000068 15 H -0.016360 0.001243 0.466958 -0.004234 -0.000031 0.000001 16 H 0.001243 -0.016360 -0.004234 0.466958 0.000001 -0.000031 17 H 0.000068 0.000002 -0.000031 0.000001 0.400329 -0.004941 18 H 0.000002 0.000068 0.000001 -0.000031 -0.004941 0.400329 19 H -0.000399 -0.000023 -0.002375 -0.000066 -0.001382 -0.000062 20 H -0.000023 -0.000399 -0.000066 -0.002375 -0.000062 -0.001382 21 O 0.000000 0.016640 -0.000001 0.000088 -0.000011 0.000793 22 H -0.000006 0.000430 0.000000 0.000002 -0.000125 0.001122 23 O 0.016640 0.000000 0.000088 -0.000001 0.000793 -0.000011 24 H 0.000430 -0.000006 0.000002 0.000000 0.001122 -0.000125 19 20 21 22 23 24 1 C -0.027559 -0.027559 0.000039 -0.000086 0.000039 -0.000086 2 O -0.000582 -0.000582 0.000000 0.000000 0.000000 0.000000 3 Li -0.002293 -0.002293 0.000195 0.000046 0.000195 0.000046 4 H -0.001825 -0.001825 -0.000001 -0.000012 -0.000001 -0.000012 5 C 0.412518 0.002989 -0.000011 -0.000011 0.009276 0.004311 6 C 0.002989 0.412518 0.009276 0.004311 -0.000011 -0.000011 7 C -0.020265 0.002356 0.000054 0.000014 -0.008201 -0.000286 8 C 0.002356 -0.020265 -0.008201 -0.000286 0.000054 0.000014 9 C -0.026928 0.002153 0.001541 0.004432 -0.087686 -0.119115 10 C 0.002153 -0.026928 -0.087686 -0.119115 0.001541 0.004432 11 C -0.000747 -0.000015 -0.000201 -0.001234 0.517229 0.370707 12 C -0.000015 -0.000747 0.517229 0.370707 -0.000201 -0.001234 13 H -0.000399 -0.000023 0.000000 -0.000006 0.016640 0.000430 14 H -0.000023 -0.000399 0.016640 0.000430 0.000000 -0.000006 15 H -0.002375 -0.000066 -0.000001 0.000000 0.000088 0.000002 16 H -0.000066 -0.002375 0.000088 0.000002 -0.000001 0.000000 17 H -0.001382 -0.000062 -0.000011 -0.000125 0.000793 0.001122 18 H -0.000062 -0.001382 0.000793 0.001122 -0.000011 -0.000125 19 H 0.398757 -0.000004 0.000000 0.000001 0.000381 0.000008 20 H -0.000004 0.398757 0.000381 0.000008 0.000000 0.000001 21 O 0.000000 0.000381 8.130810 -0.056435 0.000000 0.000007 22 H 0.000001 0.000008 -0.056435 0.597624 0.000007 0.001325 23 O 0.000381 0.000000 0.000000 0.000007 8.130810 -0.056435 24 H 0.000008 0.000001 0.000007 0.001325 -0.056435 0.597624 Mulliken atomic charges: 1 1 C 0.716390 2 O -0.719453 3 Li 0.331877 4 H -0.349123 5 C -0.354548 6 C -0.354548 7 C -0.413313 8 C -0.413313 9 C -0.370479 10 C -0.370479 11 C 0.383784 12 C 0.383784 13 H 0.268562 14 H 0.268562 15 H 0.241618 16 H 0.241618 17 H 0.316394 18 H 0.316394 19 H 0.265362 20 H 0.265362 21 O -0.524506 22 H 0.197282 23 O -0.524506 24 H 0.197282 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.716390 2 O -0.719453 3 Li -0.017246 4 H 0.000000 5 C -0.089187 6 C -0.089187 7 C 0.096867 8 C 0.096867 9 C -0.054085 10 C -0.054085 11 C 0.581065 12 C 0.581065 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 O -0.524506 22 H 0.000000 23 O -0.524506 24 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 1.286539 2 O -1.028009 3 Li 0.606914 4 H -0.737329 5 C -0.124156 6 C -0.124156 7 C 0.032562 8 C 0.032562 9 C -0.072849 10 C -0.072849 11 C 0.679539 12 C 0.679539 13 H 0.039336 14 H 0.039336 15 H -0.001451 16 H -0.001451 17 H 0.055200 18 H 0.055200 19 H 0.010446 20 H 0.010446 21 O -0.627441 22 H -0.055244 23 O -0.627441 24 H -0.055244 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.286539 2 O -1.028009 3 Li -0.130416 4 H 0.000000 5 C -0.113710 6 C -0.113710 7 C 0.070448 8 C 0.070448 9 C -0.017649 10 C -0.017649 11 C 0.624296 12 C 0.624296 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 O -0.627441 22 H 0.000000 23 O -0.627441 24 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1933.3502 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.8654 Y= 2.9420 Z= 0.0000 Tot= 4.1068 Quadrupole moment (field-independent basis, Debye-Ang): XX= -75.5075 YY= -65.0711 ZZ= -85.7234 XY= 1.2710 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0735 YY= 10.3629 ZZ= -10.2894 XY= 1.2710 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -29.0555 YYY= 64.4426 ZZZ= 0.0000 XYY= 59.8737 XXY= 0.1818 XXZ= 0.0000 XZZ= 10.6308 YZZ= 30.4537 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -565.4960 YYYY= -884.9707 ZZZZ= -869.2547 XXXY= -26.2927 XXXZ= 0.0000 YYYX= 198.4315 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -200.9707 XXZZ= -213.4707 YYZZ= -387.2760 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -28.6052 N-N= 7.751372934891D+02 E-N=-2.899716109310D+03 KE= 5.749126475290D+02 Symmetry A' KE= 3.425907642393D+02 Symmetry A" KE= 2.323218832897D+02 Exact polarizability: 103.390 7.385 99.894 0.000 0.000 87.067 Approx polarizability: 93.634 2.621 85.578 0.000 0.000 80.949 Full mass-weighted force constant matrix: Low frequencies --- -579.7444 -1.5915 -1.3490 -0.0037 -0.0005 0.0046 Low frequencies --- 1.1148 73.3817 82.1476 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 181.8812058 54.8175632 74.6844205 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 -- -579.7444 73.3817 82.1476 Red. masses -- 1.4627 9.9538 4.8688 Frc consts -- 0.2896 0.0316 0.0194 IR Inten -- 1494.6425 5.5994 0.6655 Atom AN X Y Z X Y Z X Y Z 1 6 -0.16 -0.01 0.00 0.01 0.06 0.00 0.00 0.00 0.02 2 8 0.05 -0.05 0.00 -0.01 0.06 0.00 0.00 0.00 0.07 3 3 0.10 0.01 0.00 -0.03 0.10 0.00 0.00 0.00 0.30 4 1 0.92 0.32 0.00 0.01 0.11 0.00 0.00 0.00 0.17 5 6 -0.01 0.00 0.01 0.03 0.05 0.00 -0.08 -0.06 -0.06 6 6 -0.01 0.00 -0.01 0.03 0.05 0.00 0.08 0.06 -0.06 7 6 -0.01 -0.02 0.00 0.03 0.05 0.00 -0.04 -0.12 -0.20 8 6 -0.01 -0.02 0.00 0.03 0.05 0.00 0.04 0.12 -0.20 9 6 0.01 0.02 0.00 0.05 0.08 0.01 -0.01 0.00 -0.04 10 6 0.01 0.02 0.00 0.05 0.08 -0.01 0.01 0.00 -0.04 11 6 0.01 0.01 0.00 0.09 0.01 -0.11 0.07 0.01 0.01 12 6 0.01 0.01 0.00 0.09 0.01 0.11 -0.07 -0.01 0.01 13 1 0.00 -0.02 0.00 0.04 0.04 0.00 0.02 -0.21 -0.35 14 1 0.00 -0.02 0.00 0.04 0.04 0.00 -0.02 0.21 -0.35 15 1 -0.02 -0.02 0.00 0.03 0.05 0.00 -0.13 -0.24 -0.11 16 1 -0.02 -0.02 0.00 0.03 0.05 0.00 0.13 0.24 -0.11 17 1 0.00 0.04 -0.01 0.05 0.09 0.01 -0.03 0.08 -0.04 18 1 0.00 0.04 0.01 0.05 0.09 -0.01 0.03 -0.08 -0.04 19 1 -0.01 0.01 0.00 0.02 0.07 0.00 -0.18 -0.12 -0.02 20 1 -0.01 0.01 0.00 0.02 0.07 0.00 0.18 0.12 -0.02 21 8 0.00 0.00 0.00 -0.17 -0.24 0.42 -0.17 -0.08 0.13 22 1 0.01 0.01 0.00 0.36 0.16 -0.07 -0.01 0.01 -0.04 23 8 0.00 0.00 0.00 -0.17 -0.24 -0.42 0.17 0.08 0.13 24 1 0.01 0.01 0.00 0.36 0.16 0.07 0.01 -0.01 -0.04 4 5 6 A" A" A' Frequencies -- 98.9193 152.6458 202.8732 Red. masses -- 2.8323 5.0886 5.2311 Frc consts -- 0.0163 0.0699 0.1269 IR Inten -- 3.2646 28.7369 45.0132 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 -0.11 -0.03 0.06 0.00 2 8 0.00 0.00 0.03 0.00 0.00 -0.15 0.17 0.10 0.00 3 3 0.00 0.00 0.09 0.00 0.00 0.67 0.29 -0.31 0.00 4 1 0.00 0.00 0.02 0.00 0.00 0.24 -0.29 -0.43 0.00 5 6 0.03 -0.01 -0.01 0.06 0.06 -0.04 -0.15 0.05 0.00 6 6 -0.03 0.01 -0.01 -0.06 -0.06 -0.04 -0.15 0.05 0.00 7 6 0.01 0.05 0.05 0.04 0.08 0.07 -0.13 0.02 0.00 8 6 -0.01 -0.05 0.05 -0.04 -0.08 0.07 -0.13 0.02 0.00 9 6 -0.02 -0.05 -0.06 0.03 0.04 -0.03 -0.11 0.07 0.00 10 6 0.02 0.05 -0.06 -0.03 -0.04 -0.03 -0.11 0.07 0.00 11 6 -0.16 -0.05 -0.12 0.06 0.06 0.02 0.06 0.03 -0.01 12 6 0.16 0.05 -0.12 -0.06 -0.06 0.02 0.06 0.03 0.01 13 1 -0.06 0.10 0.11 0.02 0.14 0.18 -0.08 -0.01 -0.01 14 1 0.06 -0.10 0.11 -0.02 -0.14 0.18 -0.08 -0.01 0.01 15 1 0.07 0.13 0.00 0.09 0.15 0.02 -0.17 -0.02 0.01 16 1 -0.07 -0.13 0.00 -0.09 -0.15 0.02 -0.17 -0.02 -0.01 17 1 -0.02 -0.14 0.00 0.04 0.05 -0.09 -0.13 0.14 -0.02 18 1 0.02 0.14 0.00 -0.04 -0.05 -0.09 -0.13 0.14 0.02 19 1 0.09 -0.03 -0.01 0.13 0.12 -0.07 -0.16 0.05 0.00 20 1 -0.09 0.03 -0.01 -0.13 -0.12 -0.07 -0.16 0.05 0.00 21 8 0.00 -0.11 0.08 0.02 -0.03 -0.07 0.14 -0.13 -0.02 22 1 0.44 0.18 -0.35 -0.16 -0.10 0.14 0.18 0.14 0.07 23 8 0.00 0.11 0.08 -0.02 0.03 -0.07 0.14 -0.13 0.02 24 1 -0.44 -0.18 -0.35 0.16 0.10 0.14 0.18 0.14 -0.07 7 8 9 A" A' A" Frequencies -- 224.0756 264.5927 303.2006 Red. masses -- 6.6102 4.6086 2.1736 Frc consts -- 0.1955 0.1901 0.1177 IR Inten -- 3.9161 64.2138 0.5551 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.08 0.03 0.03 0.00 0.00 0.00 0.02 2 8 0.00 0.00 0.31 -0.03 0.01 0.00 0.00 0.00 0.13 3 3 0.00 0.00 -0.05 -0.12 0.31 0.00 0.00 0.00 -0.02 4 1 0.00 0.00 -0.30 0.26 0.34 0.00 0.00 0.00 -0.10 5 6 0.07 -0.07 -0.02 0.03 0.04 0.01 -0.04 0.00 -0.02 6 6 -0.07 0.07 -0.02 0.03 0.04 -0.01 0.04 0.00 -0.02 7 6 0.04 -0.04 0.01 -0.01 0.19 0.01 -0.06 0.16 -0.05 8 6 -0.04 0.04 0.01 -0.01 0.19 -0.01 0.06 -0.16 -0.05 9 6 0.08 -0.01 -0.12 -0.07 -0.04 0.00 -0.03 0.01 -0.01 10 6 -0.08 0.01 -0.12 -0.07 -0.04 0.00 0.03 -0.01 -0.01 11 6 0.06 0.09 0.04 -0.05 -0.10 -0.06 0.04 0.01 0.00 12 6 -0.06 -0.09 0.04 -0.05 -0.10 0.06 -0.04 -0.01 0.00 13 1 0.02 -0.04 -0.03 -0.10 0.21 0.01 -0.27 0.31 0.14 14 1 -0.02 0.04 -0.03 -0.10 0.21 -0.01 0.27 -0.31 0.14 15 1 0.09 -0.03 0.07 0.07 0.26 0.01 0.08 0.39 -0.28 16 1 -0.09 0.03 0.07 0.07 0.26 -0.01 -0.08 -0.39 -0.28 17 1 0.10 0.02 -0.20 -0.05 -0.10 -0.01 -0.04 0.06 0.00 18 1 -0.10 -0.02 -0.20 -0.05 -0.10 0.01 0.04 -0.06 0.00 19 1 0.08 -0.14 0.01 0.07 0.03 0.00 -0.04 -0.01 -0.01 20 1 -0.08 0.14 0.01 0.07 0.03 0.00 0.04 0.01 -0.01 21 8 0.13 -0.27 -0.11 0.11 -0.18 -0.08 -0.05 0.02 0.00 22 1 -0.14 -0.04 0.37 -0.13 -0.08 0.26 -0.10 -0.04 0.02 23 8 -0.13 0.27 -0.11 0.11 -0.18 0.08 0.05 -0.02 0.00 24 1 0.14 0.04 0.37 -0.13 -0.08 -0.26 0.10 0.04 0.02 10 11 12 A' A' A" Frequencies -- 319.0203 357.2814 409.2540 Red. masses -- 2.6850 4.4154 3.2742 Frc consts -- 0.1610 0.3321 0.3231 IR Inten -- 1.4460 11.1620 18.7706 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 0.00 0.05 0.11 0.00 0.00 0.00 0.15 2 8 0.00 -0.03 0.00 0.15 0.15 0.00 0.00 0.00 -0.13 3 3 -0.03 0.05 0.00 0.05 0.37 0.00 0.00 0.00 -0.06 4 1 0.05 0.05 0.00 -0.10 0.16 0.00 0.00 0.00 0.74 5 6 0.00 -0.01 0.00 -0.01 0.06 0.00 -0.10 -0.02 0.13 6 6 0.00 -0.01 0.00 -0.01 0.06 0.00 0.10 0.02 0.13 7 6 -0.03 0.07 0.00 0.07 -0.20 -0.01 -0.08 0.00 0.05 8 6 -0.03 0.07 0.00 0.07 -0.20 0.01 0.08 0.00 0.05 9 6 -0.03 -0.04 0.02 -0.05 0.02 0.02 -0.01 0.04 0.02 10 6 -0.03 -0.04 -0.02 -0.05 0.02 -0.02 0.01 -0.04 0.02 11 6 0.10 0.01 0.21 -0.07 0.00 0.07 0.05 0.06 -0.09 12 6 0.10 0.01 -0.21 -0.07 0.00 -0.07 -0.05 -0.06 -0.09 13 1 -0.07 0.08 0.00 0.28 -0.26 -0.01 -0.14 0.01 0.03 14 1 -0.07 0.08 0.00 0.28 -0.26 0.01 0.14 -0.01 0.03 15 1 0.02 0.12 0.01 -0.13 -0.37 0.00 -0.09 0.03 -0.02 16 1 0.02 0.12 -0.01 -0.13 -0.37 0.00 0.09 -0.03 -0.02 17 1 -0.02 0.03 -0.05 -0.03 -0.04 0.00 -0.03 0.14 0.01 18 1 -0.02 0.03 0.05 -0.03 -0.04 0.00 0.03 -0.14 0.01 19 1 0.01 -0.01 0.00 -0.05 0.04 0.01 -0.11 -0.13 0.17 20 1 0.01 -0.01 0.00 -0.05 0.04 -0.01 0.11 0.13 0.17 21 8 -0.06 -0.04 -0.04 -0.06 -0.08 -0.07 -0.04 -0.10 -0.09 22 1 0.36 0.12 -0.50 -0.03 0.04 -0.06 0.02 -0.03 -0.15 23 8 -0.06 -0.04 0.04 -0.06 -0.08 0.07 0.04 0.10 -0.09 24 1 0.36 0.12 0.50 -0.03 0.04 0.06 -0.02 0.03 -0.15 13 14 15 A' A" A" Frequencies -- 425.8905 462.5069 571.9675 Red. masses -- 6.7365 2.7088 2.1457 Frc consts -- 0.7199 0.3414 0.4136 IR Inten -- 11.5970 7.7843 143.2208 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 -0.12 0.00 0.00 0.00 -0.04 0.00 0.00 -0.04 2 8 0.28 -0.09 0.00 0.00 0.00 0.12 0.00 0.00 0.11 3 3 -0.06 0.47 0.00 0.00 0.00 0.04 0.00 0.00 -0.06 4 1 -0.25 0.09 0.00 0.00 0.00 -0.50 0.00 0.00 0.80 5 6 -0.13 -0.14 -0.01 -0.02 0.12 0.00 -0.04 0.05 -0.08 6 6 -0.13 -0.14 0.01 0.02 -0.12 0.00 0.04 -0.05 -0.08 7 6 -0.19 0.00 -0.02 0.00 -0.01 0.00 0.00 -0.01 0.07 8 6 -0.19 0.00 0.02 0.00 0.01 0.00 0.00 0.01 0.07 9 6 0.00 -0.05 -0.04 0.01 0.13 0.11 -0.10 0.03 -0.09 10 6 0.00 -0.05 0.04 -0.01 -0.13 0.11 0.10 -0.03 -0.09 11 6 0.08 -0.01 -0.07 -0.03 0.12 -0.07 -0.04 0.07 0.00 12 6 0.08 -0.01 0.07 0.03 -0.12 -0.07 0.04 -0.07 0.00 13 1 -0.30 0.03 -0.01 0.13 -0.06 -0.03 0.12 -0.05 0.06 14 1 -0.30 0.03 0.01 -0.13 0.06 -0.03 -0.12 0.05 0.06 15 1 -0.07 0.09 0.01 -0.10 -0.12 0.03 -0.08 -0.09 0.11 16 1 -0.07 0.09 -0.01 0.10 0.12 0.03 0.08 0.09 0.11 17 1 -0.05 0.09 0.01 0.02 0.14 0.09 -0.13 0.04 -0.01 18 1 -0.05 0.09 -0.01 -0.02 -0.14 0.09 0.13 -0.04 -0.01 19 1 -0.14 -0.19 0.01 -0.06 0.24 -0.04 0.09 0.09 -0.12 20 1 -0.14 -0.19 -0.01 0.06 -0.24 -0.04 -0.09 -0.09 -0.12 21 8 0.04 0.13 0.09 -0.03 -0.01 -0.05 0.00 0.03 0.02 22 1 0.06 -0.06 0.00 0.16 -0.10 -0.36 -0.10 -0.14 0.08 23 8 0.04 0.13 -0.09 0.03 0.01 -0.05 0.00 -0.03 0.02 24 1 0.06 -0.06 0.00 -0.16 0.10 -0.36 0.10 0.14 0.08 16 17 18 A" A' A' Frequencies -- 594.0948 603.5925 693.8016 Red. masses -- 2.0481 6.6451 4.3295 Frc consts -- 0.4259 1.4264 1.2279 IR Inten -- 108.3071 33.0022 10.9081 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 -0.13 0.24 0.00 -0.05 0.00 0.00 2 8 0.00 0.00 0.04 -0.17 0.32 0.00 0.12 0.03 0.00 3 3 0.00 0.00 -0.05 0.37 0.09 0.00 -0.21 -0.08 0.00 4 1 0.00 0.00 0.85 -0.08 0.03 0.00 -0.10 0.00 0.00 5 6 0.11 0.02 -0.02 -0.01 -0.08 -0.03 -0.02 0.01 0.00 6 6 -0.11 -0.02 -0.02 -0.01 -0.08 0.03 -0.02 0.01 0.00 7 6 0.08 0.02 -0.10 -0.08 0.01 -0.01 -0.10 0.00 0.00 8 6 -0.08 -0.02 -0.10 -0.08 0.01 0.01 -0.10 0.00 0.00 9 6 0.11 0.02 0.08 0.12 -0.14 -0.05 0.27 0.09 0.12 10 6 -0.11 -0.02 0.08 0.12 -0.14 0.05 0.27 0.09 -0.12 11 6 0.00 0.00 0.01 0.06 -0.17 0.01 -0.03 -0.03 0.06 12 6 0.00 0.00 0.01 0.06 -0.17 -0.01 -0.03 -0.03 -0.06 13 1 0.03 0.05 -0.05 -0.19 0.05 0.01 -0.20 0.05 0.04 14 1 -0.03 -0.05 -0.05 -0.19 0.05 -0.01 -0.20 0.05 -0.04 15 1 0.15 0.07 -0.08 0.04 0.10 0.00 -0.01 0.10 -0.01 16 1 -0.15 -0.07 -0.08 0.04 0.10 0.00 -0.01 0.10 0.01 17 1 0.14 -0.02 0.00 0.08 -0.10 0.04 0.21 0.14 0.24 18 1 -0.14 0.02 0.00 0.08 -0.10 -0.04 0.21 0.14 -0.24 19 1 0.00 0.08 -0.03 -0.05 -0.27 0.05 -0.13 0.11 -0.03 20 1 0.00 -0.08 -0.03 -0.05 -0.27 -0.05 -0.13 0.11 0.03 21 8 0.00 0.01 0.00 -0.01 0.05 0.01 -0.05 -0.07 -0.06 22 1 0.11 0.05 -0.12 -0.01 -0.27 -0.12 -0.28 -0.16 0.16 23 8 0.00 -0.01 0.00 -0.01 0.05 -0.01 -0.05 -0.07 0.06 24 1 -0.11 -0.05 -0.12 -0.01 -0.27 0.12 -0.28 -0.16 -0.16 19 20 21 A' A" A' Frequencies -- 723.3369 744.7031 813.3809 Red. masses -- 5.7828 4.2004 2.0145 Frc consts -- 1.7827 1.3725 0.7853 IR Inten -- 299.7933 2.2016 22.0948 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.13 0.00 0.00 0.00 0.21 0.07 -0.03 0.00 2 8 -0.20 -0.19 0.00 0.00 0.00 -0.07 -0.04 -0.06 0.00 3 3 0.57 0.28 0.00 0.00 0.00 0.02 0.06 0.01 0.00 4 1 -0.37 -0.16 0.00 0.00 0.00 -0.25 0.04 0.01 0.00 5 6 0.00 -0.04 0.01 0.09 -0.02 0.08 0.00 0.12 0.02 6 6 0.00 -0.04 -0.01 -0.09 0.02 0.08 0.00 0.12 -0.02 7 6 -0.02 -0.01 0.00 0.06 0.01 -0.08 -0.08 0.04 0.01 8 6 -0.02 -0.01 0.00 -0.06 -0.01 -0.08 -0.08 0.04 -0.01 9 6 0.07 0.10 0.08 -0.01 0.08 -0.13 0.01 -0.03 0.04 10 6 0.07 0.10 -0.08 0.01 -0.08 -0.13 0.01 -0.03 -0.04 11 6 -0.04 0.11 0.02 -0.10 0.21 0.01 0.04 -0.10 0.00 12 6 -0.04 0.11 -0.02 0.10 -0.21 0.01 0.04 -0.10 0.00 13 1 -0.15 0.04 0.05 0.01 0.03 -0.05 0.27 -0.15 -0.19 14 1 -0.15 0.04 -0.05 -0.01 -0.03 -0.05 0.27 -0.15 0.19 15 1 0.07 0.10 -0.05 0.12 0.04 -0.06 -0.31 -0.28 0.23 16 1 0.07 0.10 0.05 -0.12 -0.04 -0.06 -0.31 -0.28 -0.23 17 1 0.06 0.12 0.10 0.04 -0.05 -0.17 0.02 -0.02 0.02 18 1 0.06 0.12 -0.10 -0.04 0.05 -0.17 0.02 -0.02 -0.02 19 1 -0.06 0.06 -0.02 0.02 -0.35 0.22 0.04 0.26 -0.04 20 1 -0.06 0.06 0.02 -0.02 0.35 0.22 0.04 0.26 0.04 21 8 -0.02 -0.06 -0.03 0.01 0.10 0.05 0.00 0.03 0.01 22 1 -0.12 0.10 0.14 -0.02 -0.32 -0.03 -0.02 -0.16 -0.01 23 8 -0.02 -0.06 0.03 -0.01 -0.10 0.05 0.00 0.03 -0.01 24 1 -0.12 0.10 -0.14 0.02 0.32 -0.03 -0.02 -0.16 0.01 22 23 24 A" A' A" Frequencies -- 831.8083 879.0769 888.4133 Red. masses -- 3.0672 3.1222 2.9649 Frc consts -- 1.2504 1.4216 1.3788 IR Inten -- 4.3454 20.2632 7.5932 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.11 0.24 0.05 0.00 0.00 0.00 0.01 2 8 0.00 0.00 0.01 -0.07 0.03 0.00 0.00 0.00 -0.02 3 3 0.00 0.00 0.01 -0.02 -0.08 0.00 0.00 0.00 0.00 4 1 0.00 0.00 -0.02 0.52 0.24 0.00 0.00 0.00 -0.07 5 6 0.06 0.21 0.10 0.02 -0.05 -0.11 0.00 -0.06 -0.02 6 6 -0.06 -0.21 0.10 0.02 -0.05 0.11 0.00 0.06 -0.02 7 6 0.00 0.07 -0.08 -0.09 0.01 -0.16 0.18 0.02 -0.03 8 6 0.00 -0.07 -0.08 -0.09 0.01 0.16 -0.18 -0.02 -0.03 9 6 -0.06 -0.06 -0.05 0.03 0.00 -0.04 -0.17 -0.05 0.11 10 6 0.06 0.06 -0.05 0.03 0.00 0.04 0.17 0.05 0.11 11 6 0.02 -0.09 -0.02 -0.03 0.09 0.00 0.00 0.01 -0.05 12 6 -0.02 0.09 -0.02 -0.03 0.09 0.00 0.00 -0.01 -0.05 13 1 0.34 -0.03 -0.08 0.07 -0.09 -0.27 0.18 0.06 0.05 14 1 -0.34 0.03 -0.08 0.07 -0.09 0.27 -0.18 -0.06 0.05 15 1 -0.30 -0.19 -0.09 -0.11 -0.14 0.11 0.27 0.04 0.07 16 1 0.30 0.19 -0.09 -0.11 -0.14 -0.11 -0.27 -0.04 0.07 17 1 -0.02 -0.20 -0.04 0.01 0.00 0.03 -0.21 -0.11 0.35 18 1 0.02 0.20 -0.04 0.01 0.00 -0.03 0.21 0.11 0.35 19 1 0.07 0.17 0.12 -0.12 -0.28 -0.01 -0.13 -0.14 0.03 20 1 -0.07 -0.17 0.12 -0.12 -0.28 0.01 0.13 0.14 0.03 21 8 -0.01 -0.03 -0.01 0.00 -0.03 -0.01 -0.04 -0.05 -0.04 22 1 -0.16 0.04 0.19 -0.01 0.11 0.03 -0.22 -0.15 0.09 23 8 0.01 0.03 -0.01 0.00 -0.03 0.01 0.04 0.05 -0.04 24 1 0.16 -0.04 0.19 -0.01 0.11 -0.03 0.22 0.15 0.09 25 26 27 A' A' A' Frequencies -- 891.6071 939.0028 949.2487 Red. masses -- 3.2650 2.8369 2.0813 Frc consts -- 1.5293 1.4738 1.1049 IR Inten -- 7.3282 17.5240 0.4143 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.01 0.00 0.23 0.05 0.00 -0.01 0.02 0.00 2 8 0.02 0.01 0.00 -0.06 0.05 0.00 0.01 0.04 0.00 3 3 0.00 0.02 0.00 -0.01 -0.06 0.00 -0.01 -0.01 0.00 4 1 -0.14 -0.08 0.00 0.43 0.22 0.00 -0.02 0.00 0.00 5 6 0.14 0.02 -0.09 0.03 0.01 0.13 0.00 -0.11 0.14 6 6 0.14 0.02 0.09 0.03 0.01 -0.13 0.00 -0.11 -0.14 7 6 -0.15 -0.03 0.15 -0.08 -0.09 0.10 0.01 0.06 0.09 8 6 -0.15 -0.03 -0.15 -0.08 -0.09 -0.10 0.01 0.06 -0.09 9 6 0.04 -0.04 -0.11 -0.04 0.01 0.07 0.00 0.02 0.03 10 6 0.04 -0.04 0.11 -0.04 0.01 -0.07 0.00 0.02 -0.03 11 6 -0.05 0.09 -0.02 0.02 -0.01 0.00 -0.01 0.05 0.01 12 6 -0.05 0.09 0.02 0.02 -0.01 0.00 -0.01 0.05 -0.01 13 1 -0.04 -0.05 0.19 -0.22 0.08 0.40 0.08 -0.15 -0.34 14 1 -0.04 -0.05 -0.19 -0.22 0.08 -0.40 0.08 -0.15 0.34 15 1 -0.10 -0.03 0.23 0.00 0.13 -0.21 -0.08 -0.17 0.39 16 1 -0.10 -0.03 -0.23 0.00 0.13 0.21 -0.08 -0.17 -0.39 17 1 0.07 -0.18 -0.06 0.00 -0.04 -0.02 0.00 0.06 0.00 18 1 0.07 -0.18 0.06 0.00 -0.04 0.02 0.00 0.06 0.00 19 1 0.42 0.04 -0.13 0.02 0.02 0.14 0.09 -0.25 0.19 20 1 0.42 0.04 0.13 0.02 0.02 -0.14 0.09 -0.25 -0.19 21 8 0.01 -0.03 -0.01 0.00 0.01 0.01 -0.01 -0.01 0.00 22 1 0.08 0.16 -0.07 -0.01 -0.01 0.04 -0.06 0.04 0.07 23 8 0.01 -0.03 0.01 0.00 0.01 -0.01 -0.01 -0.01 0.00 24 1 0.08 0.16 0.07 -0.01 -0.01 -0.04 -0.06 0.04 -0.07 28 29 30 A" A' A' Frequencies -- 982.5370 1052.3460 1098.3778 Red. masses -- 2.2671 2.5995 2.1559 Frc consts -- 1.2895 1.6961 1.5324 IR Inten -- 15.9301 9.2883 2.4251 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.09 0.09 0.01 0.00 -0.05 0.00 0.00 2 8 0.00 0.00 0.01 -0.02 0.00 0.00 0.01 0.04 0.00 3 3 0.00 0.00 0.00 0.00 -0.02 0.00 -0.01 0.01 0.00 4 1 0.00 0.00 0.06 0.16 0.10 0.00 -0.02 -0.05 0.00 5 6 0.12 -0.03 0.03 -0.09 -0.04 -0.15 0.05 -0.02 -0.05 6 6 -0.12 0.03 0.03 -0.09 -0.04 0.15 0.05 -0.02 0.05 7 6 -0.13 -0.05 0.00 0.06 0.02 0.16 -0.02 -0.01 -0.03 8 6 0.13 0.05 0.00 0.06 0.02 -0.16 -0.02 -0.01 0.03 9 6 -0.03 -0.06 0.06 -0.01 0.05 -0.03 -0.07 -0.08 0.10 10 6 0.03 0.06 0.06 -0.01 0.05 0.03 -0.07 -0.08 -0.10 11 6 -0.04 0.07 -0.04 0.03 -0.04 0.03 0.08 0.07 0.08 12 6 0.04 -0.07 -0.04 0.03 -0.04 -0.03 0.08 0.07 -0.08 13 1 -0.29 -0.06 -0.11 0.22 0.01 0.25 -0.02 -0.01 -0.04 14 1 0.29 0.06 -0.11 0.22 0.01 -0.25 -0.02 -0.01 0.04 15 1 -0.08 0.03 -0.08 0.09 0.01 0.23 0.02 0.00 0.00 16 1 0.08 -0.03 -0.08 0.09 0.01 -0.23 0.02 0.00 0.00 17 1 0.02 -0.34 0.16 -0.12 0.36 0.05 -0.01 0.04 -0.23 18 1 -0.02 0.34 0.16 -0.12 0.36 -0.05 -0.01 0.04 0.23 19 1 0.29 0.13 -0.05 -0.05 -0.12 -0.13 0.11 0.10 -0.10 20 1 -0.29 -0.13 -0.05 -0.05 -0.12 0.13 0.11 0.10 0.10 21 8 -0.03 -0.01 -0.01 -0.02 0.00 0.00 0.00 0.00 0.04 22 1 -0.19 -0.20 0.11 -0.16 -0.14 0.12 -0.36 -0.08 0.48 23 8 0.03 0.01 -0.01 -0.02 0.00 0.00 0.00 0.00 -0.04 24 1 0.19 0.20 0.11 -0.16 -0.14 -0.12 -0.36 -0.08 -0.48 31 32 33 A" A' A" Frequencies -- 1113.9519 1123.9455 1176.9543 Red. masses -- 1.6601 2.2051 2.1369 Frc consts -- 1.2138 1.6413 1.7440 IR Inten -- 1.8766 1.5302 4.7283 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.06 2 8 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 0.00 -0.01 3 3 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 -0.01 0.07 0.03 0.00 0.00 0.00 -0.01 5 6 0.08 -0.05 -0.03 -0.04 -0.02 -0.06 -0.02 -0.05 -0.09 6 6 -0.08 0.05 -0.03 -0.04 -0.02 0.06 0.02 0.05 -0.09 7 6 -0.04 0.06 -0.01 0.02 0.01 0.05 -0.05 0.12 0.02 8 6 0.04 -0.06 -0.01 0.02 0.01 -0.05 0.05 -0.12 0.02 9 6 -0.08 0.01 0.02 0.00 -0.09 0.17 0.10 -0.06 0.04 10 6 0.08 -0.01 0.02 0.00 -0.09 -0.17 -0.10 0.06 0.04 11 6 0.06 0.00 0.06 -0.05 0.05 -0.05 -0.04 0.05 -0.03 12 6 -0.06 0.00 0.06 -0.05 0.05 0.05 0.04 -0.05 -0.03 13 1 0.16 -0.04 -0.09 0.07 -0.01 0.03 0.39 -0.01 0.01 14 1 -0.16 0.04 -0.09 0.07 -0.01 -0.03 -0.39 0.01 0.01 15 1 -0.20 -0.10 0.03 0.09 0.00 0.18 -0.29 -0.17 0.17 16 1 0.20 0.10 0.03 0.09 0.00 -0.18 0.29 0.17 0.17 17 1 -0.15 0.26 0.05 0.02 -0.32 0.30 0.11 -0.19 0.13 18 1 0.15 -0.26 0.05 0.02 -0.32 -0.30 -0.11 0.19 0.13 19 1 0.36 -0.21 0.00 -0.23 0.16 -0.11 -0.16 -0.18 -0.02 20 1 -0.36 0.21 0.00 -0.23 0.16 0.11 0.16 0.18 -0.02 21 8 0.02 0.00 -0.02 0.03 0.02 0.01 -0.01 0.01 0.00 22 1 0.21 0.10 -0.27 0.23 0.21 -0.13 -0.09 -0.09 0.11 23 8 -0.02 0.00 -0.02 0.03 0.02 -0.01 0.01 -0.01 0.00 24 1 -0.21 -0.10 -0.27 0.23 0.21 0.13 0.09 0.09 0.11 34 35 36 A' A" A" Frequencies -- 1186.5490 1227.0399 1248.3894 Red. masses -- 3.0429 2.6649 3.5385 Frc consts -- 2.5241 2.3640 3.2491 IR Inten -- 22.8783 37.6886 34.3075 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.00 0.00 0.00 0.12 0.00 0.00 0.32 2 8 0.01 0.03 0.00 0.00 0.00 -0.02 0.00 0.00 -0.05 3 3 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 4 1 -0.03 0.05 0.00 0.00 0.00 -0.06 0.00 0.00 -0.13 5 6 0.12 -0.08 -0.06 0.05 0.01 -0.07 0.03 0.07 -0.17 6 6 0.12 -0.08 0.06 -0.05 -0.01 -0.07 -0.03 -0.07 -0.17 7 6 -0.04 -0.03 -0.04 -0.04 -0.03 0.00 -0.06 -0.10 0.02 8 6 -0.04 -0.03 0.04 0.04 0.03 0.00 0.06 0.10 0.02 9 6 -0.10 0.15 0.11 0.02 0.16 0.04 -0.04 -0.07 0.01 10 6 -0.10 0.15 -0.11 -0.02 -0.16 0.04 0.04 0.07 0.01 11 6 -0.01 -0.12 -0.04 -0.07 -0.12 -0.09 0.05 0.02 0.06 12 6 -0.01 -0.12 0.04 0.07 0.12 -0.09 -0.05 -0.02 0.06 13 1 -0.17 -0.06 -0.18 -0.05 -0.01 0.05 -0.08 0.03 0.29 14 1 -0.17 -0.06 0.18 0.05 0.01 0.05 0.08 -0.03 0.29 15 1 0.13 0.04 0.12 0.04 0.04 0.00 0.17 0.13 -0.03 16 1 0.13 0.04 -0.12 -0.04 -0.04 0.00 -0.17 -0.13 -0.03 17 1 -0.13 0.23 0.16 -0.06 0.32 0.14 -0.01 -0.23 0.08 18 1 -0.13 0.23 -0.16 0.06 -0.32 0.14 0.01 0.23 0.08 19 1 0.35 0.07 -0.15 0.20 -0.16 -0.03 -0.14 0.20 -0.20 20 1 0.35 0.07 0.15 -0.20 0.16 -0.03 0.14 -0.20 -0.20 21 8 0.00 0.03 -0.01 -0.01 -0.02 0.03 0.00 -0.01 -0.02 22 1 0.20 -0.02 -0.14 -0.31 -0.03 0.35 0.13 0.02 -0.23 23 8 0.00 0.03 0.01 0.01 0.02 0.03 0.00 0.01 -0.02 24 1 0.20 -0.02 0.14 0.31 0.03 0.35 -0.13 -0.02 -0.23 37 38 39 A' A' A" Frequencies -- 1269.2165 1284.4833 1310.7648 Red. masses -- 1.3053 1.1007 1.4098 Frc consts -- 1.2389 1.0700 1.4271 IR Inten -- 1.7448 0.6977 0.2236 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.10 2 8 -0.01 0.04 0.00 0.00 -0.01 0.00 0.00 0.00 0.02 3 3 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.09 0.11 0.00 -0.01 -0.01 0.00 0.00 0.00 0.07 5 6 -0.07 -0.03 0.01 0.03 0.02 0.00 0.06 0.07 -0.02 6 6 -0.07 -0.03 -0.01 0.03 0.02 0.00 -0.06 -0.07 -0.02 7 6 0.03 -0.02 0.02 -0.01 -0.02 0.01 -0.04 -0.04 0.02 8 6 0.03 -0.02 -0.02 -0.01 -0.02 -0.01 0.04 0.04 0.02 9 6 0.02 -0.02 -0.05 -0.01 0.03 -0.02 -0.02 0.02 0.01 10 6 0.02 -0.02 0.05 -0.01 0.03 0.02 0.02 -0.02 0.01 11 6 -0.01 0.02 0.00 0.00 -0.02 0.00 0.02 -0.01 0.01 12 6 -0.01 0.02 0.00 0.00 -0.02 0.00 -0.02 0.01 0.01 13 1 -0.29 -0.07 -0.30 -0.12 -0.03 -0.07 -0.01 0.01 0.14 14 1 -0.29 -0.07 0.30 -0.12 -0.03 0.07 0.01 -0.01 0.14 15 1 0.06 0.02 -0.02 0.27 0.07 0.32 0.00 0.03 -0.04 16 1 0.06 0.02 0.02 0.27 0.07 -0.32 0.00 -0.03 -0.04 17 1 0.00 0.03 -0.04 0.11 -0.12 -0.31 0.02 -0.11 0.00 18 1 0.00 0.03 0.04 0.11 -0.12 0.31 -0.02 0.11 0.00 19 1 0.20 0.45 -0.22 -0.40 0.09 0.03 -0.34 -0.51 0.26 20 1 0.20 0.45 0.22 -0.40 0.09 -0.03 0.34 0.51 0.26 21 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.02 0.00 -0.02 0.00 -0.03 0.00 0.02 0.02 -0.05 23 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 -0.02 0.00 0.02 0.00 -0.03 0.00 -0.02 -0.02 -0.05 40 41 42 A' A" A' Frequencies -- 1348.5629 1376.4039 1387.3399 Red. masses -- 1.0998 1.2548 1.2981 Frc consts -- 1.1784 1.4007 1.4721 IR Inten -- 166.1628 0.1037 35.4306 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.00 0.00 0.00 0.02 0.01 0.02 0.00 2 8 0.02 -0.03 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 3 3 0.04 -0.07 0.00 0.00 0.00 0.00 -0.01 0.02 0.00 4 1 -0.38 0.87 0.00 0.00 0.00 0.01 0.13 -0.30 0.00 5 6 0.00 0.02 0.00 0.05 -0.01 -0.01 0.00 0.09 -0.02 6 6 0.00 0.02 0.00 -0.05 0.01 -0.01 0.00 0.09 0.02 7 6 0.00 -0.01 0.00 -0.04 0.06 0.01 0.01 -0.03 0.02 8 6 0.00 -0.01 0.00 0.04 -0.06 0.01 0.01 -0.03 -0.02 9 6 -0.01 0.00 -0.01 -0.04 0.04 0.00 -0.02 -0.01 -0.02 10 6 -0.01 0.00 0.01 0.04 -0.04 0.00 -0.02 -0.01 0.02 11 6 0.01 0.00 0.02 0.00 -0.02 0.00 0.03 0.00 0.03 12 6 0.01 0.00 -0.02 0.00 0.02 0.00 0.03 0.00 -0.03 13 1 -0.05 -0.01 -0.04 -0.13 -0.07 -0.35 -0.29 -0.06 -0.23 14 1 -0.05 -0.01 0.04 0.13 0.07 -0.35 -0.29 -0.06 0.23 15 1 0.03 0.01 0.02 0.14 0.02 0.41 0.14 0.06 0.08 16 1 0.03 0.01 -0.02 -0.14 -0.02 0.41 0.14 0.06 -0.08 17 1 -0.02 -0.11 0.12 0.03 -0.04 -0.17 -0.11 -0.11 0.40 18 1 -0.02 -0.11 -0.12 -0.03 0.04 -0.17 -0.11 -0.11 -0.40 19 1 0.00 -0.07 0.03 -0.31 0.15 -0.02 0.03 -0.23 0.11 20 1 0.00 -0.07 -0.03 0.31 -0.15 -0.02 0.03 -0.23 -0.11 21 8 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.01 22 1 -0.03 -0.01 0.05 -0.04 -0.02 -0.04 -0.05 -0.02 0.10 23 8 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 24 1 -0.03 -0.01 -0.05 0.04 0.02 -0.04 -0.05 -0.02 -0.10 43 44 45 A" A' A" Frequencies -- 1416.4957 1426.8936 1444.2332 Red. masses -- 1.3331 1.3888 1.2748 Frc consts -- 1.5760 1.6660 1.5666 IR Inten -- 3.5688 5.5005 1.5750 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 -0.01 -0.03 0.00 0.00 0.00 -0.01 2 8 0.00 0.00 0.00 0.00 0.03 0.00 0.00 0.00 0.00 3 3 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.01 0.01 -0.02 0.00 0.00 0.00 -0.01 5 6 0.06 -0.08 0.03 0.03 -0.04 0.06 0.05 0.01 0.01 6 6 -0.06 0.08 0.03 0.03 -0.04 -0.06 -0.05 -0.01 0.01 7 6 -0.03 -0.02 -0.01 -0.03 0.00 -0.06 -0.01 0.00 0.01 8 6 0.03 0.02 -0.01 -0.03 0.00 0.06 0.01 0.00 0.01 9 6 -0.04 0.00 0.01 -0.02 -0.01 -0.07 0.04 -0.05 -0.06 10 6 0.04 0.00 0.01 -0.02 -0.01 0.07 -0.04 0.05 -0.06 11 6 -0.01 0.00 -0.02 0.02 0.02 0.02 -0.01 0.03 -0.01 12 6 0.01 0.00 -0.02 0.02 0.02 -0.02 0.01 -0.03 -0.01 13 1 0.24 0.06 0.34 0.21 0.05 0.23 -0.07 -0.02 -0.07 14 1 -0.24 -0.06 0.34 0.21 0.05 -0.23 0.07 0.02 -0.07 15 1 -0.12 -0.03 -0.16 0.16 0.03 0.22 0.00 0.00 0.01 16 1 0.12 0.03 -0.16 0.16 0.03 -0.22 0.00 0.00 0.01 17 1 0.00 0.18 -0.27 -0.17 0.05 0.42 -0.22 0.35 0.46 18 1 0.00 -0.18 -0.27 -0.17 0.05 -0.42 0.22 -0.35 0.46 19 1 -0.30 0.26 -0.05 -0.10 0.29 -0.05 -0.24 0.11 0.02 20 1 0.30 -0.26 -0.05 -0.10 0.29 0.05 0.24 -0.11 0.02 21 8 0.00 0.00 0.01 0.00 -0.01 0.01 -0.01 0.01 0.00 22 1 -0.04 -0.03 0.02 -0.08 -0.04 0.05 0.09 0.08 0.11 23 8 0.00 0.00 0.01 0.00 -0.01 -0.01 0.01 -0.01 0.00 24 1 0.04 0.03 0.02 -0.08 -0.04 -0.05 -0.09 -0.08 0.11 46 47 48 A' A' A" Frequencies -- 1467.9820 1473.4237 1474.3646 Red. masses -- 1.4057 1.3922 1.4234 Frc consts -- 1.7847 1.7808 1.8230 IR Inten -- 23.1319 17.5849 1.7483 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.04 2 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 3 3 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.07 -0.11 0.00 0.00 -0.02 0.00 0.00 0.00 -0.02 5 6 -0.05 -0.05 -0.01 0.08 -0.05 -0.02 0.02 0.02 -0.05 6 6 -0.05 -0.05 0.01 0.08 -0.05 0.02 -0.02 -0.02 -0.05 7 6 0.00 0.02 -0.01 0.01 0.03 0.07 0.07 0.01 0.08 8 6 0.00 0.02 0.01 0.01 0.03 -0.07 -0.07 -0.01 0.08 9 6 -0.01 0.10 -0.02 -0.02 0.02 -0.03 -0.01 -0.05 0.04 10 6 -0.01 0.10 0.02 -0.02 0.02 0.03 0.01 0.05 0.04 11 6 0.03 -0.02 0.04 0.01 -0.01 0.02 -0.02 0.00 -0.01 12 6 0.03 -0.02 -0.04 0.01 -0.01 -0.02 0.02 0.00 -0.01 13 1 0.12 0.02 0.07 -0.10 -0.04 -0.14 -0.26 -0.06 -0.29 14 1 0.12 0.02 -0.07 -0.10 -0.04 0.14 0.26 0.06 -0.29 15 1 -0.04 -0.01 -0.04 -0.33 -0.08 -0.31 -0.27 -0.07 -0.36 16 1 -0.04 -0.01 0.04 -0.33 -0.08 0.31 0.27 0.07 -0.36 17 1 0.16 -0.61 0.02 -0.06 -0.04 0.15 0.02 0.17 -0.25 18 1 0.16 -0.61 -0.02 -0.06 -0.04 -0.15 -0.02 -0.17 -0.25 19 1 0.16 0.01 -0.06 -0.43 0.13 -0.03 -0.12 -0.06 0.00 20 1 0.16 0.01 0.06 -0.43 0.13 0.03 0.12 0.06 0.00 21 8 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.02 -0.02 0.14 -0.01 0.01 0.07 -0.06 -0.06 0.00 23 8 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 -0.02 -0.02 -0.14 -0.01 0.01 -0.07 0.06 0.06 0.00 49 50 51 A" A" A' Frequencies -- 1481.5668 1560.7507 1575.4434 Red. masses -- 1.6220 1.2155 1.1772 Frc consts -- 2.0977 1.7445 1.7215 IR Inten -- 1.6558 1.0431 15.4981 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 0.01 0.00 -0.01 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 3 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 0.01 0.00 5 6 0.02 -0.06 0.01 0.01 -0.01 -0.01 -0.01 0.00 0.01 6 6 -0.02 0.06 0.01 -0.01 0.01 -0.01 -0.01 0.00 -0.01 7 6 0.03 0.02 0.04 0.01 0.00 0.01 0.00 0.00 0.00 8 6 -0.03 -0.02 0.04 -0.01 0.00 0.01 0.00 0.00 0.00 9 6 0.00 0.12 -0.06 -0.03 0.04 0.02 0.02 -0.02 -0.02 10 6 0.00 -0.12 -0.06 0.03 -0.04 0.02 0.02 -0.02 0.02 11 6 0.03 -0.04 0.03 -0.01 0.04 0.00 0.01 -0.05 0.00 12 6 -0.03 0.04 0.03 0.01 -0.04 0.00 0.01 -0.05 0.00 13 1 -0.03 -0.01 -0.06 -0.01 -0.01 -0.03 0.01 0.01 0.02 14 1 0.03 0.01 -0.06 0.01 0.01 -0.03 0.01 0.01 -0.02 15 1 -0.22 -0.06 -0.27 -0.03 -0.01 -0.04 0.01 0.00 0.02 16 1 0.22 0.06 -0.27 0.03 0.01 -0.04 0.01 0.00 -0.02 17 1 0.01 -0.39 0.34 0.04 -0.14 -0.07 0.00 0.09 -0.02 18 1 -0.01 0.39 0.34 -0.04 0.14 -0.07 0.00 0.09 0.02 19 1 -0.15 0.14 -0.05 -0.01 0.00 -0.02 0.00 0.01 0.01 20 1 0.15 -0.14 -0.05 0.01 0.00 -0.02 0.00 0.01 -0.01 21 8 0.01 -0.01 0.00 -0.04 0.02 -0.03 -0.04 0.02 -0.03 22 1 -0.04 -0.02 -0.16 0.35 0.38 0.43 0.35 0.38 0.46 23 8 -0.01 0.01 0.00 0.04 -0.02 -0.03 -0.04 0.02 0.03 24 1 0.04 0.02 -0.16 -0.35 -0.38 0.43 0.35 0.38 -0.46 52 53 54 A" A' A' Frequencies -- 1660.1582 1673.0407 1717.9057 Red. masses -- 1.0753 1.2080 4.6734 Frc consts -- 1.7462 1.9922 8.1262 IR Inten -- 7.3756 64.6983 347.6935 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.09 0.00 0.00 0.48 0.00 2 8 0.00 0.00 0.00 0.00 0.05 0.00 0.03 -0.25 0.00 3 3 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 4 1 0.00 0.00 0.00 0.02 0.04 0.00 -0.11 -0.21 0.00 5 6 -0.01 0.00 0.01 0.00 0.01 0.00 0.00 -0.07 0.02 6 6 0.01 0.00 0.01 0.00 0.01 0.00 0.00 -0.07 -0.02 7 6 -0.04 -0.01 0.04 -0.04 -0.01 0.03 -0.04 -0.01 0.02 8 6 0.04 0.01 0.04 -0.04 -0.01 -0.03 -0.04 -0.01 -0.02 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 11 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 12 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 13 1 0.37 -0.24 -0.26 0.36 -0.24 -0.25 0.30 -0.17 -0.12 14 1 -0.37 0.24 -0.26 0.36 -0.24 0.25 0.30 -0.17 0.12 15 1 0.23 0.34 -0.25 0.23 0.35 -0.25 0.16 0.25 -0.17 16 1 -0.23 -0.34 -0.25 0.23 0.35 0.25 0.16 0.25 0.17 17 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.06 0.01 18 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.06 -0.01 19 1 0.01 0.00 0.00 -0.02 -0.04 0.02 0.03 0.23 -0.08 20 1 -0.01 0.00 0.00 -0.02 -0.04 -0.02 0.03 0.23 0.08 21 8 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 0.01 0.01 0.02 0.02 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.02 -0.02 55 56 57 A" A' A" Frequencies -- 1905.4637 1915.1409 3147.6728 Red. masses -- 9.1609 9.2075 1.0840 Frc consts -- 19.5970 19.8972 6.3278 IR Inten -- 125.1519 94.1589 0.1391 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 3 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.01 0.00 0.02 0.00 0.00 0.00 0.00 5 6 -0.01 -0.01 0.01 0.01 0.01 -0.01 0.00 0.00 0.00 6 6 0.01 0.01 0.01 0.01 0.01 0.01 0.00 0.00 0.00 7 6 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 8 6 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 9 6 0.03 0.00 -0.03 -0.03 -0.02 0.03 0.00 0.00 0.00 10 6 -0.03 0.00 -0.03 -0.03 -0.02 -0.03 0.00 0.00 0.00 11 6 -0.33 -0.11 0.33 0.33 0.12 -0.33 -0.04 0.04 0.02 12 6 0.33 0.11 0.33 0.33 0.12 0.33 0.04 -0.04 0.02 13 1 0.09 -0.02 0.02 -0.09 0.02 -0.01 0.00 0.00 0.00 14 1 -0.09 0.02 0.02 -0.09 0.02 0.01 0.00 0.00 0.00 15 1 0.03 0.03 -0.02 -0.03 -0.04 0.01 0.00 0.00 0.00 16 1 -0.03 -0.03 -0.02 -0.03 -0.04 -0.01 0.00 0.00 0.00 17 1 -0.01 0.13 -0.05 -0.01 -0.13 0.08 -0.04 -0.01 -0.01 18 1 0.01 -0.13 -0.05 -0.01 -0.13 -0.08 0.04 0.01 -0.01 19 1 0.00 0.01 0.01 -0.02 0.01 -0.01 0.00 0.00 0.00 20 1 0.00 -0.01 0.01 -0.02 0.01 0.01 0.00 0.00 0.00 21 8 -0.22 -0.05 -0.22 -0.22 -0.05 -0.22 0.00 0.00 0.00 22 1 -0.03 -0.34 -0.13 -0.03 -0.33 -0.12 -0.42 0.53 -0.18 23 8 0.22 0.05 -0.22 -0.22 -0.05 0.22 0.00 0.00 0.00 24 1 0.03 0.34 -0.13 -0.03 -0.33 0.12 0.42 -0.53 -0.18 58 59 60 A' A" A' Frequencies -- 3173.1129 3236.3754 3245.8554 Red. masses -- 1.0857 1.0814 1.0823 Frc consts -- 6.4409 6.6738 6.7180 IR Inten -- 187.2865 4.6086 13.1957 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 3 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 -0.05 -0.01 -0.02 -0.05 -0.01 -0.02 10 6 0.00 0.00 0.00 0.05 0.01 -0.02 -0.05 -0.01 0.02 11 6 0.04 -0.04 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.04 -0.04 0.02 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 -0.02 0.02 0.01 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.02 -0.02 0.01 0.00 0.00 0.00 17 1 0.07 0.01 0.02 0.65 0.18 0.19 0.65 0.17 0.19 18 1 0.07 0.01 -0.02 -0.65 -0.18 0.19 0.65 0.17 -0.19 19 1 0.00 0.00 0.00 0.00 -0.01 -0.03 -0.01 -0.01 -0.04 20 1 0.00 0.00 0.00 0.00 0.01 -0.03 -0.01 -0.01 0.04 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.42 0.53 -0.19 -0.02 0.03 -0.01 0.04 -0.05 0.02 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 -0.42 0.53 0.19 0.02 -0.03 -0.01 0.04 -0.05 -0.02 61 62 63 A" A' A" Frequencies -- 3253.9942 3268.8103 3335.9626 Red. masses -- 1.0715 1.0695 1.0878 Frc consts -- 6.6848 6.7327 7.1326 IR Inten -- 9.7495 32.1248 10.5248 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 3 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.02 -0.06 6 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.02 -0.06 7 6 0.04 -0.03 -0.02 0.04 -0.03 -0.03 0.00 0.00 0.00 8 6 -0.04 0.03 -0.02 0.04 -0.03 0.03 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.03 -0.15 0.05 -0.04 -0.18 0.07 0.00 0.00 0.00 14 1 0.03 0.15 0.05 -0.04 -0.18 -0.07 0.00 0.00 0.00 15 1 -0.42 0.49 0.23 -0.41 0.48 0.23 -0.03 0.03 0.01 16 1 0.42 -0.49 0.23 -0.41 0.48 -0.23 0.03 -0.03 0.01 17 1 -0.03 -0.01 -0.01 -0.01 0.00 0.00 0.03 0.00 0.01 18 1 0.03 0.01 -0.01 -0.01 0.00 0.00 -0.03 0.00 0.01 19 1 0.00 -0.01 -0.04 -0.01 -0.02 -0.06 0.09 0.25 0.65 20 1 0.00 0.01 -0.04 -0.01 -0.02 0.06 -0.09 -0.25 0.65 21 8 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 65 66 A' A" A' Frequencies -- 3339.3966 3359.5202 3373.9927 Red. masses -- 1.0907 1.0937 1.0952 Frc consts -- 7.1662 7.2725 7.3459 IR Inten -- 4.1673 0.0357 1.1519 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 3 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.01 -0.02 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.01 -0.02 0.06 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 -0.01 -0.06 0.02 -0.01 -0.06 0.02 8 6 0.00 0.00 0.00 0.01 0.06 0.02 -0.01 -0.06 -0.02 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.17 0.61 -0.27 0.17 0.60 -0.27 14 1 0.00 0.00 0.00 -0.17 -0.61 -0.27 0.17 0.60 0.27 15 1 -0.05 0.05 0.02 -0.09 0.10 0.05 -0.11 0.12 0.07 16 1 -0.05 0.05 -0.02 0.09 -0.10 0.05 -0.11 0.12 -0.07 17 1 0.04 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.04 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.09 0.25 0.65 0.00 0.00 -0.01 0.00 -0.01 -0.02 20 1 0.09 0.25 -0.65 0.00 0.00 -0.01 0.00 -0.01 0.02 21 8 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 8 and mass 15.99491 Atom 3 has atomic number 3 and mass 7.01600 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 8 and mass 15.99491 Atom 24 has atomic number 1 and mass 1.00783 Molecular mass: 174.08682 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 1566.050292245.080912834.01426 X 0.03216 0.00000 0.99948 Y 0.99948 0.00000 -0.03216 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05531 0.03858 0.03056 Rotational constants (GHZ): 1.15242 0.80386 0.63681 1 imaginary frequencies ignored. Zero-point vibrational energy 518068.2 (Joules/Mol) 123.82128 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 105.58 118.19 142.32 219.62 291.89 (Kelvin) 322.39 380.69 436.24 459.00 514.05 588.82 612.76 665.44 822.93 854.77 868.43 998.22 1040.72 1071.46 1170.27 1196.79 1264.79 1278.23 1282.82 1351.01 1365.76 1413.65 1514.09 1580.32 1602.73 1617.10 1693.37 1707.18 1765.43 1796.15 1826.12 1848.08 1885.90 1940.28 1980.34 1996.07 2038.02 2052.98 2077.93 2112.10 2119.93 2121.28 2131.64 2245.57 2266.71 2388.59 2407.13 2471.68 2741.53 2755.46 4528.79 4565.40 4656.42 4670.06 4681.77 4703.08 4799.70 4804.64 4833.59 4854.42 Zero-point correction= 0.197322 (Hartree/Particle) Thermal correction to Energy= 0.208180 Thermal correction to Enthalpy= 0.209124 Thermal correction to Gibbs Free Energy= 0.160544 Sum of electronic and zero-point Energies= -575.766231 Sum of electronic and thermal Energies= -575.755372 Sum of electronic and thermal Enthalpies= -575.754428 Sum of electronic and thermal Free Energies= -575.803008 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 130.635 41.408 102.245 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.371 Rotational 0.889 2.981 30.678 Vibrational 128.857 35.447 30.197 Vibration 1 0.599 1.967 4.061 Vibration 2 0.600 1.961 3.839 Vibration 3 0.604 1.950 3.476 Vibration 4 0.619 1.900 2.639 Vibration 5 0.639 1.836 2.107 Vibration 6 0.649 1.804 1.926 Vibration 7 0.671 1.738 1.631 Vibration 8 0.695 1.668 1.399 Vibration 9 0.705 1.637 1.315 Vibration 10 0.732 1.560 1.134 Vibration 11 0.774 1.450 0.929 Vibration 12 0.788 1.414 0.872 Vibration 13 0.820 1.333 0.759 Vibration 14 0.928 1.092 0.500 Vibration 15 0.952 1.044 0.460 Vibration 16 0.962 1.024 0.444 Q Log10(Q) Ln(Q) Total Bot 0.142888D-73 -73.845004 -170.034405 Total V=0 0.825119D+17 16.916517 38.951719 Vib (Bot) 0.140064D-87 -87.853674 -202.290561 Vib (Bot) 1 0.280923D+01 0.448587 1.032910 Vib (Bot) 2 0.250615D+01 0.399007 0.918748 Vib (Bot) 3 0.207513D+01 0.317045 0.730024 Vib (Bot) 4 0.132734D+01 0.122982 0.283177 Vib (Bot) 5 0.981771D+00 -0.007990 -0.018398 Vib (Bot) 6 0.881235D+00 -0.054908 -0.126431 Vib (Bot) 7 0.732408D+00 -0.135247 -0.311417 Vib (Bot) 8 0.626096D+00 -0.203359 -0.468251 Vib (Bot) 9 0.589594D+00 -0.229447 -0.528321 Vib (Bot) 10 0.513941D+00 -0.289087 -0.665647 Vib (Bot) 11 0.432545D+00 -0.363968 -0.838068 Vib (Bot) 12 0.410425D+00 -0.386767 -0.890563 Vib (Bot) 13 0.366989D+00 -0.435347 -1.002423 Vib (Bot) 14 0.268558D+00 -0.570963 -1.314690 Vib (Bot) 15 0.252865D+00 -0.597111 -1.374899 Vib (Bot) 16 0.246471D+00 -0.608235 -1.400513 Vib (V=0) 0.808810D+03 2.907846 6.695564 Vib (V=0) 1 0.335338D+01 0.525483 1.209968 Vib (V=0) 2 0.305554D+01 0.485088 1.116956 Vib (V=0) 3 0.263452D+01 0.420701 0.968700 Vib (V=0) 4 0.191839D+01 0.282937 0.651487 Vib (V=0) 5 0.160176D+01 0.204597 0.471103 Vib (V=0) 6 0.151320D+01 0.179896 0.414227 Vib (V=0) 7 0.138680D+01 0.142015 0.327002 Vib (V=0) 8 0.130125D+01 0.114360 0.263323 Vib (V=0) 9 0.127306D+01 0.104849 0.241423 Vib (V=0) 10 0.121703D+01 0.085302 0.196415 Vib (V=0) 11 0.116113D+01 0.064882 0.149395 Vib (V=0) 12 0.114688D+01 0.059516 0.137042 Vib (V=0) 13 0.112023D+01 0.049306 0.113531 Vib (V=0) 14 0.106756D+01 0.028392 0.065375 Vib (V=0) 15 0.106030D+01 0.025430 0.058556 Vib (V=0) 16 0.105745D+01 0.024259 0.055858 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.902826D+08 7.955604 18.318455 Rotational 0.112997D+07 6.053066 13.937700 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006143 0.000000000 -0.000108536 2 8 0.000029613 0.000000000 0.000082238 3 3 0.000021115 0.000000000 -0.000000959 4 1 -0.000039185 0.000000000 0.000021885 5 6 -0.000005533 0.000000518 0.000003229 6 6 -0.000005533 -0.000000518 0.000003229 7 6 -0.000001481 0.000000527 -0.000007390 8 6 -0.000001481 -0.000000527 -0.000007390 9 6 0.000001697 -0.000002893 0.000009028 10 6 0.000001697 0.000002893 0.000009028 11 6 0.000000709 -0.000003108 -0.000002277 12 6 0.000000709 0.000003108 -0.000002277 13 1 -0.000002598 0.000001209 -0.000000487 14 1 -0.000002598 -0.000001209 -0.000000487 15 1 -0.000000304 -0.000000773 -0.000000564 16 1 -0.000000304 0.000000773 -0.000000564 17 1 0.000003036 -0.000001888 -0.000002299 18 1 0.000003036 0.000001888 -0.000002299 19 1 -0.000005749 -0.000000953 0.000003349 20 1 -0.000005749 0.000000953 0.000003349 21 8 0.000000616 -0.000003623 0.000000113 22 1 0.000000765 0.000001221 -0.000000015 23 8 0.000000616 0.000003623 0.000000113 24 1 0.000000765 -0.000001221 -0.000000015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000108536 RMS 0.000017681 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000109837 RMS 0.000013043 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.11545 0.00166 0.00279 0.00331 0.01058 Eigenvalues --- 0.01857 0.02094 0.02570 0.02618 0.02747 Eigenvalues --- 0.03894 0.04125 0.04423 0.04520 0.04689 Eigenvalues --- 0.04957 0.05259 0.05367 0.05374 0.05443 Eigenvalues --- 0.05871 0.05878 0.06288 0.06549 0.06994 Eigenvalues --- 0.07285 0.08290 0.08291 0.08926 0.09644 Eigenvalues --- 0.10719 0.11580 0.11978 0.13081 0.14270 Eigenvalues --- 0.16251 0.16361 0.16716 0.19307 0.19845 Eigenvalues --- 0.22026 0.22350 0.22847 0.23792 0.25565 Eigenvalues --- 0.25828 0.27726 0.28070 0.29228 0.31199 Eigenvalues --- 0.31893 0.33298 0.35647 0.35687 0.36117 Eigenvalues --- 0.37420 0.37724 0.37736 0.38183 0.39343 Eigenvalues --- 0.39416 0.40479 0.41405 0.82191 0.94440 Eigenvalues --- 0.951611000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 0.115447 Eigenvector: 1 R1 -0.20680 R2 -0.03869 R3 -0.03869 R4 0.30973 R5 0.02134 R6 -0.00274 R7 0.00208 R8 -0.00228 R9 -0.00274 R10 0.00208 R11 -0.00228 R12 0.02507 R13 -0.00161 R14 -0.00048 R15 -0.00161 R16 -0.00048 R17 -0.01717 R18 -0.00502 R19 0.00548 R20 -0.00502 R21 0.00548 R22 -0.00031 R23 -0.00390 R24 -0.00031 R25 -0.00390 A1 0.03702 A2 0.03702 A3 0.03828 A4 0.33053 A5 0.68997 A6 -0.03579 A7 -0.00664 A8 0.01654 A9 0.02606 A10 0.02321 A11 -0.02564 A12 -0.03579 A13 -0.00664 A14 0.01654 A15 0.02606 A16 0.02321 A17 -0.02564 A18 -0.00168 A19 -0.01108 A20 0.00614 A21 0.00023 A22 0.00444 A23 0.00202 A24 -0.00168 A25 -0.01108 A26 0.00614 A27 0.00023 A28 0.00444 A29 0.00202 A30 0.00539 A31 -0.01167 A32 -0.00877 A33 0.00995 A34 -0.01155 A35 0.01456 A36 0.00539 A37 -0.01167 A38 -0.00877 A39 0.00995 A40 -0.01155 A41 0.01456 A42 -0.01408 A43 0.00536 A44 0.00900 A45 -0.01408 A46 0.00536 A47 0.00900 D1 -0.14062 D2 0.14062 D3 0.18147 D4 0.19715 D5 0.16961 D6 -0.03753 D7 -0.02185 D8 -0.04939 D9 -0.18147 D10 -0.19715 D11 -0.16961 D12 0.03753 D13 0.02185 D14 0.04939 D15 0.00000 D16 -0.00051 D17 -0.00705 D18 -0.00757 D19 0.01544 D20 0.00889 D21 0.00838 D22 0.00695 D23 0.00040 D24 -0.00011 D25 0.02374 D26 0.01445 D27 0.00971 D28 -0.01077 D29 -0.02007 D30 -0.02481 D31 0.02349 D32 0.01420 D33 0.00946 D34 0.00051 D35 0.00705 D36 0.00757 D37 -0.01544 D38 -0.00889 D39 -0.00838 D40 -0.00695 D41 -0.00040 D42 0.00011 D43 -0.02374 D44 -0.01445 D45 -0.00971 D46 0.01077 D47 0.02007 D48 0.02481 D49 -0.02349 D50 -0.01420 D51 -0.00946 D52 0.00000 D53 -0.01439 D54 -0.00827 D55 0.01439 D56 0.00000 D57 0.00612 D58 0.00827 D59 -0.00612 D60 0.00000 D61 0.00000 D62 0.00407 D63 -0.01202 D64 -0.00407 D65 0.00000 D66 -0.01609 D67 0.01202 D68 0.01609 D69 0.00000 D70 0.01049 D71 0.00499 D72 0.00445 D73 -0.00104 D74 0.00271 D75 -0.00279 D76 -0.01049 D77 -0.00499 D78 -0.00445 D79 0.00104 D80 -0.00271 D81 0.00279 Angle between quadratic step and forces= 45.97 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00053853 RMS(Int)= 0.00000053 Iteration 2 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.37125 0.00010 0.00000 0.00043 0.00043 2.37168 R2 2.88923 0.00000 0.00000 0.00007 0.00007 2.88929 R3 2.88923 0.00000 0.00000 0.00007 0.00007 2.88929 R4 3.32234 -0.00001 0.00000 -0.00044 -0.00044 3.32190 R5 3.26649 -0.00003 0.00000 -0.00054 -0.00054 3.26596 R6 2.94810 0.00001 0.00000 0.00000 0.00000 2.94809 R7 2.89927 0.00000 0.00000 0.00002 0.00002 2.89929 R8 2.03294 0.00000 0.00000 0.00001 0.00001 2.03295 R9 2.94810 0.00001 0.00000 0.00000 0.00000 2.94809 R10 2.89927 0.00000 0.00000 0.00002 0.00002 2.89929 R11 2.03294 0.00000 0.00000 0.00001 0.00001 2.03295 R12 2.97952 0.00000 0.00000 -0.00008 -0.00008 2.97944 R13 2.03018 0.00000 0.00000 0.00000 0.00000 2.03018 R14 2.04347 0.00000 0.00000 0.00001 0.00001 2.04347 R15 2.03018 0.00000 0.00000 0.00000 0.00000 2.03018 R16 2.04347 0.00000 0.00000 0.00001 0.00001 2.04347 R17 3.00387 0.00000 0.00000 0.00011 0.00011 3.00398 R18 2.83698 0.00000 0.00000 0.00002 0.00002 2.83699 R19 2.04933 0.00000 0.00000 -0.00001 -0.00001 2.04932 R20 2.83698 0.00000 0.00000 0.00002 0.00002 2.83699 R21 2.04933 0.00000 0.00000 -0.00001 -0.00001 2.04932 R22 2.28717 0.00000 0.00000 0.00000 0.00000 2.28716 R23 2.05431 0.00000 0.00000 0.00001 0.00001 2.05432 R24 2.28717 0.00000 0.00000 0.00000 0.00000 2.28716 R25 2.05431 0.00000 0.00000 0.00001 0.00001 2.05432 A1 2.22667 0.00000 0.00000 0.00007 0.00007 2.22674 A2 2.22667 0.00000 0.00000 0.00007 0.00007 2.22674 A3 1.71010 0.00000 0.00000 -0.00006 -0.00006 1.71004 A4 1.72207 -0.00003 0.00000 -0.00033 -0.00033 1.72174 A5 1.60402 -0.00011 0.00000 -0.00132 -0.00132 1.60270 A6 1.69284 0.00001 0.00000 0.00018 0.00018 1.69302 A7 1.78330 -0.00001 0.00000 -0.00009 -0.00009 1.78321 A8 2.02961 0.00000 0.00000 -0.00005 -0.00005 2.02956 A9 1.91803 0.00000 0.00000 -0.00005 -0.00005 1.91798 A10 2.00387 0.00000 0.00000 -0.00007 -0.00007 2.00379 A11 2.00189 0.00000 0.00000 0.00008 0.00008 2.00197 A12 1.69284 0.00001 0.00000 0.00018 0.00018 1.69302 A13 1.78330 -0.00001 0.00000 -0.00009 -0.00009 1.78321 A14 2.02961 0.00000 0.00000 -0.00005 -0.00005 2.02956 A15 1.91803 0.00000 0.00000 -0.00005 -0.00005 1.91798 A16 2.00387 0.00000 0.00000 -0.00007 -0.00007 2.00379 A17 2.00189 0.00000 0.00000 0.00008 0.00008 2.00197 A18 1.80720 0.00000 0.00000 0.00001 0.00001 1.80721 A19 1.93804 0.00000 0.00000 0.00001 0.00001 1.93806 A20 1.91108 0.00000 0.00000 0.00000 0.00000 1.91107 A21 1.97857 0.00000 0.00000 -0.00001 -0.00001 1.97855 A22 1.92653 0.00000 0.00000 0.00001 0.00001 1.92653 A23 1.90055 0.00000 0.00000 -0.00002 -0.00002 1.90053 A24 1.80720 0.00000 0.00000 0.00001 0.00001 1.80721 A25 1.93804 0.00000 0.00000 0.00001 0.00001 1.93806 A26 1.91108 0.00000 0.00000 0.00000 0.00000 1.91107 A27 1.97857 0.00000 0.00000 -0.00001 -0.00001 1.97855 A28 1.92653 0.00000 0.00000 0.00001 0.00001 1.92653 A29 1.90055 0.00000 0.00000 -0.00002 -0.00002 1.90053 A30 1.80694 0.00000 0.00000 -0.00002 -0.00002 1.80691 A31 2.01831 0.00000 0.00000 0.00007 0.00007 2.01838 A32 1.88873 0.00000 0.00000 0.00004 0.00004 1.88877 A33 2.02820 0.00000 0.00000 -0.00007 -0.00007 2.02813 A34 1.85725 0.00000 0.00000 0.00001 0.00001 1.85726 A35 1.85556 0.00000 0.00000 -0.00001 -0.00001 1.85555 A36 1.80694 0.00000 0.00000 -0.00002 -0.00002 1.80691 A37 2.01831 0.00000 0.00000 0.00007 0.00007 2.01838 A38 1.88873 0.00000 0.00000 0.00004 0.00004 1.88877 A39 2.02820 0.00000 0.00000 -0.00007 -0.00007 2.02813 A40 1.85725 0.00000 0.00000 0.00001 0.00001 1.85726 A41 1.85556 0.00000 0.00000 -0.00001 -0.00001 1.85555 A42 2.19436 0.00000 0.00000 0.00007 0.00007 2.19443 A43 1.99155 0.00000 0.00000 -0.00005 -0.00005 1.99150 A44 2.09561 0.00000 0.00000 -0.00002 -0.00002 2.09559 A45 2.19436 0.00000 0.00000 0.00007 0.00007 2.19443 A46 1.99155 0.00000 0.00000 -0.00005 -0.00005 1.99150 A47 2.09561 0.00000 0.00000 -0.00002 -0.00002 2.09559 D1 1.88135 0.00000 0.00000 -0.00008 -0.00008 1.88126 D2 -1.88135 0.00000 0.00000 0.00008 0.00008 -1.88126 D3 1.61072 0.00001 0.00000 0.00040 0.00040 1.61111 D4 -2.71490 0.00001 0.00000 0.00038 0.00038 -2.71452 D5 -0.52123 0.00001 0.00000 0.00039 0.00039 -0.52084 D6 -1.04645 0.00001 0.00000 0.00024 0.00024 -1.04621 D7 0.91112 0.00001 0.00000 0.00022 0.00022 0.91134 D8 3.10479 0.00001 0.00000 0.00023 0.00023 3.10502 D9 -1.61072 -0.00001 0.00000 -0.00040 -0.00040 -1.61111 D10 2.71490 -0.00001 0.00000 -0.00038 -0.00038 2.71452 D11 0.52123 -0.00001 0.00000 -0.00039 -0.00039 0.52084 D12 1.04645 -0.00001 0.00000 -0.00024 -0.00024 1.04621 D13 -0.91112 -0.00001 0.00000 -0.00022 -0.00022 -0.91134 D14 -3.10479 -0.00001 0.00000 -0.00023 -0.00023 -3.10502 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 0.62398 0.00000 0.00000 -0.00007 -0.00007 0.62391 D17 2.75306 0.00000 0.00000 -0.00007 -0.00007 2.75299 D18 -1.43081 0.00000 0.00000 -0.00009 -0.00009 -1.43090 D19 -1.22058 0.00000 0.00000 -0.00004 -0.00004 -1.22062 D20 0.90850 0.00000 0.00000 -0.00004 -0.00004 0.90845 D21 3.00781 0.00000 0.00000 -0.00006 -0.00006 3.00775 D22 2.77511 0.00000 0.00000 -0.00005 -0.00005 2.77506 D23 -1.37900 0.00000 0.00000 -0.00005 -0.00005 -1.37905 D24 0.72031 0.00000 0.00000 -0.00006 -0.00006 0.72025 D25 -0.56250 -0.00001 0.00000 -0.00013 -0.00013 -0.56263 D26 -2.80120 0.00000 0.00000 -0.00006 -0.00006 -2.80127 D27 1.40366 0.00000 0.00000 -0.00012 -0.00012 1.40354 D28 1.22041 0.00000 0.00000 0.00002 0.00002 1.22043 D29 -1.01829 0.00000 0.00000 0.00008 0.00008 -1.01821 D30 -3.09662 0.00000 0.00000 0.00003 0.00003 -3.09659 D31 -2.77423 0.00000 0.00000 -0.00005 -0.00005 -2.77429 D32 1.27025 0.00000 0.00000 0.00001 0.00001 1.27027 D33 -0.80807 0.00000 0.00000 -0.00004 -0.00004 -0.80812 D34 -0.62398 0.00000 0.00000 0.00007 0.00007 -0.62391 D35 -2.75306 0.00000 0.00000 0.00007 0.00007 -2.75299 D36 1.43081 0.00000 0.00000 0.00009 0.00009 1.43090 D37 1.22058 0.00000 0.00000 0.00004 0.00004 1.22062 D38 -0.90850 0.00000 0.00000 0.00004 0.00004 -0.90845 D39 -3.00781 0.00000 0.00000 0.00006 0.00006 -3.00775 D40 -2.77511 0.00000 0.00000 0.00005 0.00005 -2.77506 D41 1.37900 0.00000 0.00000 0.00005 0.00005 1.37905 D42 -0.72031 0.00000 0.00000 0.00006 0.00006 -0.72025 D43 0.56250 0.00001 0.00000 0.00013 0.00013 0.56263 D44 2.80120 0.00000 0.00000 0.00006 0.00006 2.80127 D45 -1.40366 0.00000 0.00000 0.00012 0.00012 -1.40354 D46 -1.22041 0.00000 0.00000 -0.00002 -0.00002 -1.22043 D47 1.01829 0.00000 0.00000 -0.00008 -0.00008 1.01821 D48 3.09662 0.00000 0.00000 -0.00003 -0.00003 3.09659 D49 2.77423 0.00000 0.00000 0.00005 0.00005 2.77429 D50 -1.27025 0.00000 0.00000 -0.00001 -0.00001 -1.27027 D51 0.80807 0.00000 0.00000 0.00004 0.00004 0.80812 D52 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D53 2.10177 0.00000 0.00000 0.00002 0.00002 2.10179 D54 -2.04399 0.00000 0.00000 -0.00001 -0.00001 -2.04400 D55 -2.10177 0.00000 0.00000 -0.00002 -0.00002 -2.10179 D56 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D57 2.13742 0.00000 0.00000 -0.00002 -0.00002 2.13740 D58 2.04399 0.00000 0.00000 0.00001 0.00001 2.04400 D59 -2.13742 0.00000 0.00000 0.00002 0.00002 -2.13740 D60 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 -2.23256 0.00000 0.00000 -0.00002 -0.00002 -2.23259 D63 1.98894 0.00000 0.00000 0.00003 0.00003 1.98897 D64 2.23256 0.00000 0.00000 0.00002 0.00002 2.23259 D65 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D66 -2.06168 0.00000 0.00000 0.00006 0.00006 -2.06163 D67 -1.98894 0.00000 0.00000 -0.00003 -0.00003 -1.98897 D68 2.06168 0.00000 0.00000 -0.00006 -0.00006 2.06163 D69 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D70 -0.08504 0.00000 0.00000 0.00032 0.00032 -0.08472 D71 3.11899 0.00000 0.00000 0.00031 0.00031 3.11930 D72 -2.20914 0.00000 0.00000 0.00036 0.00036 -2.20878 D73 0.99489 0.00000 0.00000 0.00034 0.00034 0.99524 D74 2.01143 0.00000 0.00000 0.00041 0.00041 2.01184 D75 -1.06772 0.00000 0.00000 0.00039 0.00039 -1.06733 D76 0.08504 0.00000 0.00000 -0.00032 -0.00032 0.08472 D77 -3.11899 0.00000 0.00000 -0.00031 -0.00031 -3.11930 D78 2.20914 0.00000 0.00000 -0.00036 -0.00036 2.20878 D79 -0.99489 0.00000 0.00000 -0.00034 -0.00034 -0.99524 D80 -2.01143 0.00000 0.00000 -0.00041 -0.00041 -2.01184 D81 1.06772 0.00000 0.00000 -0.00039 -0.00039 1.06733 Item Value Threshold Converged? Maximum Force 0.000110 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.005270 0.001800 NO RMS Displacement 0.000538 0.001200 YES Predicted change in Energy=-2.288469D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-NAMBE\Freq\RHF\3-21G\C9H11Li1O3\SMB\09-Jun-2005\0\\# HF/3-21G GUESS=READ GEOM=CHECKPOINT FREQ=NORAMAN\\Paddon-Row JACS 1992 114 106 38 1asyn\\0,1\C,0.3563094793,0.,1.6761078345\O,0.318518899,0.,2.930348 5495\Li,2.0477787147,0.,3.2475170404\H,2.4159217551,0.,1.558621436\C,0 .0142905212,-1.1537244162,0.732966103\C,0.0142905212,1.1537244162,0.73 2966103\C,-1.4877575456,-0.7883479362,0.5228296791\C,-1.4877575456,0.7 883479362,0.5228296791\C,0.8195232458,-0.7947894623,-0.5226675988\C,0. 8195232458,0.7947894623,-0.5226675988\C,0.3718636183,-1.4577805053,-1. 7930373316\C,0.3718636183,1.4577805053,-1.7930373316\H,-1.8645163242,- 1.2143854966,-0.3886098494\H,-1.8645163242,1.2143854966,-0.3886098494\ 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