Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10039334/Gau-34284.inp" -scrdir="/home/scan-user-1/run/10039334/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 34286. 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: ES64L-G09RevD.01 24-Apr-2013 24-Oct-2017 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/var/tmp/pbs.382133.cx1/rwf ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity gfprint integral= grid=ultrafine pop=full ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.36674 0.19362 0. H -0.90493 -0.35174 0.81777 C -1.75699 -0.45916 -1.1615 H -1.60257 -1.53255 -1.26354 C -1.36678 1.60157 -0.00008 H -0.905 2.14704 0.81764 C -1.75705 2.25421 -1.16165 H -1.60274 3.3276 -1.26377 C -2.84751 1.66873 -2.02683 H -3.82107 2.03434 -1.63508 H -2.78497 2.05439 -3.06119 C -2.84746 0.12617 -2.02676 H -3.82101 -0.23947 -1.635 H -2.78487 -0.25959 -3.06108 C -0.14393 0.19779 -2.40839 H -0.47124 -0.51695 -3.13905 C -0.14398 1.59714 -2.40843 H -0.4713 2.3118 -3.13916 O 0.98273 2.06177 -1.69649 O 0.98278 -0.26674 -1.6964 C 1.63751 0.89755 -1.12443 H 2.68307 0.89757 -1.45691 H 1.47116 0.89759 -0.03925 Add virtual bond connecting atoms C15 and C3 Dist= 4.05D+00. Add virtual bond connecting atoms C17 and C7 Dist= 4.05D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.086 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3883 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.4079 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0892 calculate D2E/DX2 analytically ! ! R5 R(3,12) 1.5101 calculate D2E/DX2 analytically ! ! R6 R(3,15) 2.142 calculate D2E/DX2 analytically ! ! R7 R(5,6) 1.086 calculate D2E/DX2 analytically ! ! R8 R(5,7) 1.3884 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.0892 calculate D2E/DX2 analytically ! ! R10 R(7,9) 1.5101 calculate D2E/DX2 analytically ! ! R11 R(7,17) 2.142 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.1113 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.1057 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.5426 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.1113 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.1057 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0732 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.3994 calculate D2E/DX2 analytically ! ! R19 R(15,20) 1.4115 calculate D2E/DX2 analytically ! ! R20 R(17,18) 1.0732 calculate D2E/DX2 analytically ! ! R21 R(17,19) 1.4115 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.4531 calculate D2E/DX2 analytically ! ! R23 R(20,21) 1.4531 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.0972 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.0979 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 120.8889 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.147 calculate D2E/DX2 analytically ! ! A3 A(3,1,5) 118.0432 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 120.1239 calculate D2E/DX2 analytically ! ! A5 A(1,3,12) 120.0055 calculate D2E/DX2 analytically ! ! A6 A(1,3,15) 97.5342 calculate D2E/DX2 analytically ! ! A7 A(4,3,12) 115.5103 calculate D2E/DX2 analytically ! ! A8 A(4,3,15) 98.1028 calculate D2E/DX2 analytically ! ! A9 A(12,3,15) 95.243 calculate D2E/DX2 analytically ! ! A10 A(1,5,6) 120.1471 calculate D2E/DX2 analytically ! ! A11 A(1,5,7) 118.0432 calculate D2E/DX2 analytically ! ! A12 A(6,5,7) 120.8889 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 120.1235 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 120.005 calculate D2E/DX2 analytically ! ! A15 A(5,7,17) 97.5328 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 115.5097 calculate D2E/DX2 analytically ! ! A17 A(8,7,17) 98.1077 calculate D2E/DX2 analytically ! ! A18 A(9,7,17) 95.2434 calculate D2E/DX2 analytically ! ! A19 A(7,9,10) 107.6436 calculate D2E/DX2 analytically ! ! A20 A(7,9,11) 111.0935 calculate D2E/DX2 analytically ! ! A21 A(7,9,12) 112.8089 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 105.3413 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 109.2087 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 110.4164 calculate D2E/DX2 analytically ! ! A25 A(3,12,9) 112.8092 calculate D2E/DX2 analytically ! ! A26 A(3,12,13) 107.6438 calculate D2E/DX2 analytically ! ! A27 A(3,12,14) 111.0933 calculate D2E/DX2 analytically ! ! A28 A(9,12,13) 109.2085 calculate D2E/DX2 analytically ! ! A29 A(9,12,14) 110.4167 calculate D2E/DX2 analytically ! ! A30 A(13,12,14) 105.3411 calculate D2E/DX2 analytically ! ! A31 A(3,15,16) 87.8448 calculate D2E/DX2 analytically ! ! A32 A(3,15,17) 107.8595 calculate D2E/DX2 analytically ! ! A33 A(3,15,20) 101.921 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 131.7537 calculate D2E/DX2 analytically ! ! A35 A(16,15,20) 111.5734 calculate D2E/DX2 analytically ! ! A36 A(17,15,20) 109.2175 calculate D2E/DX2 analytically ! ! A37 A(7,17,15) 107.8644 calculate D2E/DX2 analytically ! ! A38 A(7,17,18) 87.8437 calculate D2E/DX2 analytically ! ! A39 A(7,17,19) 101.9217 calculate D2E/DX2 analytically ! ! A40 A(15,17,18) 131.7525 calculate D2E/DX2 analytically ! ! A41 A(15,17,19) 109.2165 calculate D2E/DX2 analytically ! ! A42 A(18,17,19) 111.573 calculate D2E/DX2 analytically ! ! A43 A(17,19,21) 107.1303 calculate D2E/DX2 analytically ! ! A44 A(15,20,21) 107.1301 calculate D2E/DX2 analytically ! ! A45 A(19,21,20) 106.4976 calculate D2E/DX2 analytically ! ! A46 A(19,21,22) 108.0664 calculate D2E/DX2 analytically ! ! A47 A(19,21,23) 108.7139 calculate D2E/DX2 analytically ! ! A48 A(20,21,22) 108.0664 calculate D2E/DX2 analytically ! ! A49 A(20,21,23) 108.7135 calculate D2E/DX2 analytically ! ! A50 A(22,21,23) 116.3555 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 0.023 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,12) 155.5364 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,15) -103.9297 calculate D2E/DX2 analytically ! ! D4 D(5,1,3,4) 169.0557 calculate D2E/DX2 analytically ! ! D5 D(5,1,3,12) -35.4309 calculate D2E/DX2 analytically ! ! D6 D(5,1,3,15) 65.1031 calculate D2E/DX2 analytically ! ! D7 D(2,1,5,6) -0.0007 calculate D2E/DX2 analytically ! ! D8 D(2,1,5,7) 169.1171 calculate D2E/DX2 analytically ! ! D9 D(3,1,5,6) -169.1179 calculate D2E/DX2 analytically ! ! D10 D(3,1,5,7) -0.0001 calculate D2E/DX2 analytically ! ! D11 D(1,3,12,9) 33.7142 calculate D2E/DX2 analytically ! ! D12 D(1,3,12,13) -86.8361 calculate D2E/DX2 analytically ! ! D13 D(1,3,12,14) 158.3137 calculate D2E/DX2 analytically ! ! D14 D(4,3,12,9) -169.6908 calculate D2E/DX2 analytically ! ! D15 D(4,3,12,13) 69.7589 calculate D2E/DX2 analytically ! ! D16 D(4,3,12,14) -45.0913 calculate D2E/DX2 analytically ! ! D17 D(15,3,12,9) -68.1175 calculate D2E/DX2 analytically ! ! D18 D(15,3,12,13) 171.3322 calculate D2E/DX2 analytically ! ! D19 D(15,3,12,14) 56.482 calculate D2E/DX2 analytically ! ! D20 D(1,3,15,16) 169.2701 calculate D2E/DX2 analytically ! ! D21 D(1,3,15,17) -57.2567 calculate D2E/DX2 analytically ! ! D22 D(1,3,15,20) 57.6705 calculate D2E/DX2 analytically ! ! D23 D(4,3,15,16) 47.2527 calculate D2E/DX2 analytically ! ! D24 D(4,3,15,17) -179.2742 calculate D2E/DX2 analytically ! ! D25 D(4,3,15,20) -64.347 calculate D2E/DX2 analytically ! ! D26 D(12,3,15,16) -69.4851 calculate D2E/DX2 analytically ! ! D27 D(12,3,15,17) 63.988 calculate D2E/DX2 analytically ! ! D28 D(12,3,15,20) 178.9152 calculate D2E/DX2 analytically ! ! D29 D(1,5,7,8) -169.0592 calculate D2E/DX2 analytically ! ! D30 D(1,5,7,9) 35.4317 calculate D2E/DX2 analytically ! ! D31 D(1,5,7,17) -65.1018 calculate D2E/DX2 analytically ! ! D32 D(6,5,7,8) -0.0258 calculate D2E/DX2 analytically ! ! D33 D(6,5,7,9) -155.5349 calculate D2E/DX2 analytically ! ! D34 D(6,5,7,17) 103.9316 calculate D2E/DX2 analytically ! ! D35 D(5,7,9,10) 86.8338 calculate D2E/DX2 analytically ! ! D36 D(5,7,9,11) -158.3156 calculate D2E/DX2 analytically ! ! D37 D(5,7,9,12) -33.7165 calculate D2E/DX2 analytically ! ! D38 D(8,7,9,10) -69.7571 calculate D2E/DX2 analytically ! ! D39 D(8,7,9,11) 45.0935 calculate D2E/DX2 analytically ! ! D40 D(8,7,9,12) 169.6925 calculate D2E/DX2 analytically ! ! D41 D(17,7,9,10) -171.3359 calculate D2E/DX2 analytically ! ! D42 D(17,7,9,11) -56.4854 calculate D2E/DX2 analytically ! ! D43 D(17,7,9,12) 68.1137 calculate D2E/DX2 analytically ! ! D44 D(5,7,17,15) 57.2583 calculate D2E/DX2 analytically ! ! D45 D(5,7,17,18) -169.2691 calculate D2E/DX2 analytically ! ! D46 D(5,7,17,19) -57.67 calculate D2E/DX2 analytically ! ! D47 D(8,7,17,15) 179.2762 calculate D2E/DX2 analytically ! ! D48 D(8,7,17,18) -47.2512 calculate D2E/DX2 analytically ! ! D49 D(8,7,17,19) 64.3479 calculate D2E/DX2 analytically ! ! D50 D(9,7,17,15) -63.9857 calculate D2E/DX2 analytically ! ! D51 D(9,7,17,18) 69.4869 calculate D2E/DX2 analytically ! ! D52 D(9,7,17,19) -178.914 calculate D2E/DX2 analytically ! ! D53 D(7,9,12,3) 0.0015 calculate D2E/DX2 analytically ! ! D54 D(7,9,12,13) 119.6525 calculate D2E/DX2 analytically ! ! D55 D(7,9,12,14) -124.9671 calculate D2E/DX2 analytically ! ! D56 D(10,9,12,3) -119.6493 calculate D2E/DX2 analytically ! ! D57 D(10,9,12,13) 0.0017 calculate D2E/DX2 analytically ! ! D58 D(10,9,12,14) 115.3821 calculate D2E/DX2 analytically ! ! D59 D(11,9,12,3) 124.9699 calculate D2E/DX2 analytically ! ! D60 D(11,9,12,13) -115.379 calculate D2E/DX2 analytically ! ! D61 D(11,9,12,14) 0.0013 calculate D2E/DX2 analytically ! ! D62 D(3,15,17,7) -0.001 calculate D2E/DX2 analytically ! ! D63 D(3,15,17,18) -103.5753 calculate D2E/DX2 analytically ! ! D64 D(3,15,17,19) 110.0092 calculate D2E/DX2 analytically ! ! D65 D(16,15,17,7) 103.5706 calculate D2E/DX2 analytically ! ! D66 D(16,15,17,18) -0.0037 calculate D2E/DX2 analytically ! ! D67 D(16,15,17,19) -146.4192 calculate D2E/DX2 analytically ! ! D68 D(20,15,17,7) -110.0086 calculate D2E/DX2 analytically ! ! D69 D(20,15,17,18) 146.4171 calculate D2E/DX2 analytically ! ! D70 D(20,15,17,19) 0.0016 calculate D2E/DX2 analytically ! ! D71 D(3,15,20,21) -108.3962 calculate D2E/DX2 analytically ! ! D72 D(16,15,20,21) 159.1884 calculate D2E/DX2 analytically ! ! D73 D(17,15,20,21) 5.5282 calculate D2E/DX2 analytically ! ! D74 D(7,17,19,21) 108.3991 calculate D2E/DX2 analytically ! ! D75 D(15,17,19,21) -5.5309 calculate D2E/DX2 analytically ! ! D76 D(18,17,19,21) -159.1866 calculate D2E/DX2 analytically ! ! D77 D(17,19,21,20) 8.7474 calculate D2E/DX2 analytically ! ! D78 D(17,19,21,22) 124.6483 calculate D2E/DX2 analytically ! ! D79 D(17,19,21,23) -108.2286 calculate D2E/DX2 analytically ! ! D80 D(15,20,21,19) -8.7464 calculate D2E/DX2 analytically ! ! D81 D(15,20,21,22) -124.6473 calculate D2E/DX2 analytically ! ! D82 D(15,20,21,23) 108.2299 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 -1.366743 0.193622 0.000000 2 1 0 -0.904935 -0.351742 0.817765 3 6 0 -1.756989 -0.459164 -1.161504 4 1 0 -1.602575 -1.532547 -1.263537 5 6 0 -1.366776 1.601567 -0.000076 6 1 0 -0.905004 2.147043 0.817635 7 6 0 -1.757052 2.254210 -1.161653 8 1 0 -1.602737 3.327601 -1.263772 9 6 0 -2.847509 1.668729 -2.026827 10 1 0 -3.821072 2.034340 -1.635081 11 1 0 -2.784973 2.054393 -3.061189 12 6 0 -2.847457 0.126169 -2.026756 13 1 0 -3.821010 -0.239467 -1.635004 14 1 0 -2.784871 -0.259591 -3.061079 15 6 0 -0.143932 0.197786 -2.408390 16 1 0 -0.471236 -0.516945 -3.139051 17 6 0 -0.143984 1.597143 -2.408428 18 1 0 -0.471301 2.311796 -3.139164 19 8 0 0.982729 2.061771 -1.696489 20 8 0 0.982782 -0.266739 -1.696402 21 6 0 1.637511 0.897555 -1.124430 22 1 0 2.683073 0.897567 -1.456914 23 1 0 1.471162 0.897588 -0.039249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086015 0.000000 3 C 1.388349 2.157554 0.000000 4 H 2.152162 2.492553 1.089222 0.000000 5 C 1.407945 2.167389 2.397456 3.387419 0.000000 6 H 2.167391 2.498785 3.381595 4.284538 1.086015 7 C 2.397457 3.381595 2.713374 3.791276 1.388351 8 H 3.387423 4.284541 3.791285 4.860148 2.152161 9 C 2.911466 3.993445 2.542823 3.518613 2.510936 10 H 3.476415 4.495964 3.271433 4.216925 2.980621 11 H 3.852885 4.936630 3.314140 4.182793 3.403931 12 C 2.510937 3.477512 1.510098 2.209881 2.911468 13 H 2.980643 3.812109 2.129003 2.594513 3.476444 14 H 3.403923 4.311390 2.169045 2.499880 3.852874 15 C 2.701042 3.359938 2.142023 2.536214 3.043998 16 H 3.340730 3.983940 2.359490 2.414317 3.891433 17 C 3.043934 3.845194 2.895687 3.637750 2.701000 18 H 3.891379 4.789547 3.639004 4.424560 3.340685 19 O 3.447909 3.963558 3.761300 4.448636 2.934242 20 O 2.934277 3.145113 2.798122 2.910964 3.447972 21 C 3.284114 3.434661 3.655775 4.052518 3.284135 22 H 4.361095 4.428176 4.652111 4.930479 4.361109 23 H 2.924177 2.818002 3.677117 4.105155 2.924212 6 7 8 9 10 6 H 0.000000 7 C 2.157557 0.000000 8 H 2.492550 1.089224 0.000000 9 C 3.477510 1.510103 2.209879 0.000000 10 H 3.812082 2.129003 2.594495 1.111288 0.000000 11 H 4.311397 2.169052 2.499890 1.105691 1.762863 12 C 3.993447 2.542822 3.518613 1.542560 2.177717 13 H 4.495994 3.271454 4.216933 2.177715 2.273807 14 H 4.936619 3.314125 4.182786 2.189068 2.892975 15 C 3.845266 2.895754 3.637857 3.101386 4.182379 16 H 4.789609 3.639056 4.424647 3.414804 4.471284 17 C 3.359914 2.142002 2.536273 2.731262 3.782880 18 H 3.983905 2.359454 2.414353 2.701332 3.682419 19 O 3.145096 2.798121 2.911049 3.864496 4.804272 20 O 3.963642 3.761360 4.448748 4.304224 5.326888 21 C 3.434708 3.655811 4.052622 4.639443 5.599033 22 H 4.428212 4.652136 4.930572 5.613094 6.605142 23 H 2.818076 3.677170 4.105274 4.816227 5.643281 11 12 13 14 15 11 H 0.000000 12 C 2.189065 0.000000 13 H 2.892952 1.111290 0.000000 14 H 2.313984 1.105691 1.762861 0.000000 15 C 3.293666 2.731267 3.782885 2.758579 0.000000 16 H 3.459945 2.701337 3.682409 2.329210 1.073235 17 C 2.758622 3.101323 4.182325 3.293584 1.399357 18 H 2.329252 3.414752 4.471240 3.459875 2.260584 19 O 4.007248 4.304179 5.326855 4.630943 2.291421 20 O 4.631012 3.864485 4.804262 4.007194 1.411451 21 C 4.964642 4.639414 5.599014 4.964580 2.304728 22 H 5.814763 5.613068 6.605124 5.814703 3.063814 23 H 5.346495 4.816196 5.643263 5.346432 2.951454 16 17 18 19 20 16 H 0.000000 17 C 2.260591 0.000000 18 H 2.828741 1.073238 0.000000 19 O 3.293141 1.411460 2.063499 0.000000 20 O 2.063494 2.291427 3.293139 2.328510 0.000000 21 C 3.241346 2.304734 3.241345 1.453062 1.453067 22 H 3.844489 3.063827 3.844487 2.074593 2.074597 23 H 3.922064 2.951454 3.922068 2.083347 2.083345 21 22 23 21 C 0.000000 22 H 1.097153 0.000000 23 H 1.097857 1.865074 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.600292 0.703890 1.452563 2 1 0 0.138484 1.249254 2.270328 3 6 0 0.990538 1.356676 0.291059 4 1 0 0.836124 2.430059 0.189026 5 6 0 0.600325 -0.704055 1.452487 6 1 0 0.138553 -1.249531 2.270198 7 6 0 0.990601 -1.356698 0.290910 8 1 0 0.836286 -2.430089 0.188791 9 6 0 2.081058 -0.771217 -0.574264 10 1 0 3.054621 -1.136828 -0.182518 11 1 0 2.018522 -1.156881 -1.608626 12 6 0 2.081006 0.771343 -0.574193 13 1 0 3.054559 1.136979 -0.182441 14 1 0 2.018420 1.157103 -1.608516 15 6 0 -0.622519 0.699726 -0.955827 16 1 0 -0.295215 1.414457 -1.686488 17 6 0 -0.622467 -0.699631 -0.955865 18 1 0 -0.295150 -1.414284 -1.686601 19 8 0 -1.749180 -1.164259 -0.243926 20 8 0 -1.749233 1.164251 -0.243839 21 6 0 -2.403962 -0.000043 0.328133 22 1 0 -3.449524 -0.000054 -0.004351 23 1 0 -2.237613 -0.000076 1.413314 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533498 1.0814450 0.9942990 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.134387769351 1.330159409432 2.744945938127 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H2 Shell 2 S 6 bf 5 - 5 0.261697258469 2.360748126562 4.290297829186 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C3 Shell 3 SP 6 bf 6 - 9 1.871845995508 2.563746076145 0.550021475875 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H4 Shell 4 S 6 bf 10 - 10 1.580046090315 4.592146020090 0.357207049359 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C5 Shell 5 SP 6 bf 11 - 14 1.134449781549 -1.330471050742 2.744802318941 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H6 Shell 6 S 6 bf 15 - 15 0.261827030593 -2.361271188418 4.290052164789 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C7 Shell 7 SP 6 bf 16 - 19 1.871964376119 -2.563787679963 0.549739906682 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H8 Shell 8 S 6 bf 20 - 20 1.580351022031 -4.592202665242 0.356762963717 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C9 Shell 9 SP 6 bf 21 - 24 3.932629610838 -1.457389204074 -1.085202010612 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H10 Shell 10 S 6 bf 25 - 25 5.772396963382 -2.148294106408 -0.344909356958 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 26 - 26 3.814453601858 -2.186188527897 -3.039862912875 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C12 Shell 12 SP 6 bf 27 - 30 3.932531727190 1.457626739483 -1.085067840056 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H13 Shell 13 S 6 bf 31 - 31 5.772280363612 2.148578402645 -0.344763848046 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 32 - 32 3.814261422995 2.186607508008 -3.039655043001 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C15 Shell 15 SP 6 bf 33 - 36 -1.176390133960 1.322290892719 -1.806251583054 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H16 Shell 16 S 6 bf 37 - 37 -0.557875034715 2.672936660326 -3.187000769034 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C17 Shell 17 SP 6 bf 38 - 41 -1.176292214839 -1.322110599430 -1.806323392647 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 42 - 42 -0.557752903229 -2.672609130555 -3.187214308087 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom O19 Shell 19 SP 6 bf 43 - 46 -3.305471330295 -2.200129994000 -0.460953659326 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O20 Shell 20 SP 6 bf 47 - 50 -3.305570908980 2.200116203699 -0.460789253153 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom C21 Shell 21 SP 6 bf 51 - 54 -4.542829698647 -0.000080432279 0.620081182526 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H22 Shell 22 S 6 bf 55 - 55 -6.518655533603 -0.000102849994 -0.008222521040 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H23 Shell 23 S 6 bf 56 - 56 -4.228475646176 -0.000142834448 2.670776077137 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.1422623924 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.615377630584E-02 A.U. after 18 cycles NFock= 17 Conv=0.36D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.20D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.13D-03 Max=3.56D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.07D-04 Max=8.37D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.80D-04 Max=2.35D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.80D-05 Max=5.54D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=8.13D-06 Max=8.27D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.91D-06 Max=2.11D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 68 RMS=4.85D-07 Max=5.86D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 45 RMS=1.24D-07 Max=1.18D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 8 RMS=1.72D-08 Max=1.41D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.03D-09 Max=1.74D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16556 -1.08677 -1.05742 -0.96428 -0.95368 Alpha occ. eigenvalues -- -0.94492 -0.86781 -0.80106 -0.78772 -0.76550 Alpha occ. eigenvalues -- -0.65827 -0.63424 -0.62156 -0.60248 -0.58367 Alpha occ. eigenvalues -- -0.56781 -0.55264 -0.52881 -0.50293 -0.49928 Alpha occ. eigenvalues -- -0.49385 -0.48621 -0.46380 -0.46172 -0.44394 Alpha occ. eigenvalues -- -0.42939 -0.42392 -0.38879 -0.30845 -0.29896 Alpha virt. eigenvalues -- 0.01633 0.01788 0.06114 0.08346 0.08934 Alpha virt. eigenvalues -- 0.11346 0.14396 0.14881 0.16243 0.16811 Alpha virt. eigenvalues -- 0.17374 0.18489 0.18558 0.18863 0.19229 Alpha virt. eigenvalues -- 0.19976 0.20750 0.20836 0.21216 0.21798 Alpha virt. eigenvalues -- 0.21914 0.22708 0.23003 0.23603 0.23953 Alpha virt. eigenvalues -- 0.24107 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16556 -1.08677 -1.05742 -0.96428 -0.95368 1 1 C 1S 0.07833 0.31889 -0.02256 0.34734 -0.26095 2 1PX -0.00693 0.04182 0.00276 -0.00625 0.03271 3 1PY -0.01518 -0.05627 -0.01637 -0.08246 0.06031 4 1PZ -0.03269 -0.10651 0.01277 0.00626 -0.00110 5 2 H 1S 0.02534 0.09111 -0.01099 0.14480 -0.11112 6 3 C 1S 0.07848 0.34277 -0.04739 0.07194 -0.02304 7 1PX -0.01942 0.03424 0.01568 -0.03921 0.12763 8 1PY -0.02806 -0.10655 -0.00219 -0.03782 0.01318 9 1PZ -0.00058 0.01494 0.00397 0.14890 -0.11337 10 4 H 1S 0.02764 0.10993 -0.02649 0.00900 -0.00931 11 5 C 1S 0.07833 0.31890 0.02256 0.34735 -0.26094 12 1PX -0.00693 0.04182 -0.00276 -0.00625 0.03271 13 1PY 0.01519 0.05628 -0.01637 0.08246 -0.06031 14 1PZ -0.03269 -0.10650 -0.01277 0.00626 -0.00111 15 6 H 1S 0.02534 0.09111 0.01099 0.14480 -0.11112 16 7 C 1S 0.07847 0.34277 0.04739 0.07197 -0.02303 17 1PX -0.01942 0.03423 -0.01568 -0.03921 0.12763 18 1PY 0.02806 0.10655 -0.00219 0.03780 -0.01317 19 1PZ -0.00057 0.01495 -0.00397 0.14890 -0.11337 20 8 H 1S 0.02763 0.10993 0.02649 0.00901 -0.00930 21 9 C 1S 0.05196 0.35854 0.01636 -0.16231 0.36134 22 1PX -0.01963 -0.06177 -0.00806 -0.01089 0.05265 23 1PY 0.00818 0.05601 -0.01026 -0.02747 0.06886 24 1PZ 0.00953 0.05335 0.00312 0.05528 -0.03078 25 10 H 1S 0.01688 0.13861 0.00628 -0.06365 0.16933 26 11 H 1S 0.02106 0.13601 0.00916 -0.09985 0.16257 27 12 C 1S 0.05197 0.35854 -0.01637 -0.16232 0.36133 28 1PX -0.01963 -0.06176 0.00807 -0.01089 0.05266 29 1PY -0.00819 -0.05602 -0.01025 0.02745 -0.06886 30 1PZ 0.00953 0.05334 -0.00312 0.05528 -0.03079 31 13 H 1S 0.01688 0.13861 -0.00628 -0.06366 0.16933 32 14 H 1S 0.02106 0.13601 -0.00917 -0.09986 0.16256 33 15 C 1S 0.29773 0.08227 -0.15946 -0.34008 -0.26043 34 1PX -0.13708 0.09795 0.12178 -0.00284 0.00099 35 1PY -0.07175 -0.01742 -0.11267 0.07172 0.05843 36 1PZ 0.09574 -0.00357 -0.07639 0.05882 0.00781 37 16 H 1S 0.07465 0.05562 -0.06660 -0.15762 -0.09794 38 17 C 1S 0.29772 0.08228 0.15946 -0.34007 -0.26043 39 1PX -0.13708 0.09795 -0.12178 -0.00283 0.00100 40 1PY 0.07174 0.01742 -0.11267 -0.07173 -0.05843 41 1PZ 0.09574 -0.00356 0.07638 0.05881 0.00781 42 18 H 1S 0.07465 0.05562 0.06660 -0.15761 -0.09793 43 19 O 1S 0.46979 -0.14655 0.62343 0.04732 0.07252 44 1PX 0.06623 0.03277 0.06256 -0.16025 -0.15766 45 1PY 0.21022 -0.05235 0.08801 0.04660 0.05142 46 1PZ -0.02413 -0.00930 -0.02664 0.13809 0.10541 47 20 O 1S 0.46980 -0.14656 -0.62342 0.04734 0.07253 48 1PX 0.06625 0.03277 -0.06257 -0.16025 -0.15765 49 1PY -0.21022 0.05236 0.08799 -0.04662 -0.05143 50 1PZ -0.02415 -0.00930 0.02666 0.13809 0.10541 51 21 C 1S 0.32743 -0.12255 0.00001 0.32578 0.30502 52 1PX 0.15187 -0.02441 0.00001 -0.02602 -0.03262 53 1PY 0.00001 0.00000 -0.24857 0.00000 0.00000 54 1PZ -0.11809 0.03799 -0.00001 0.03216 0.00050 55 22 H 1S 0.09841 -0.04773 0.00000 0.15050 0.14913 56 23 H 1S 0.10656 -0.03309 0.00000 0.16310 0.12539 6 7 8 9 10 O O O O O Eigenvalues -- -0.94492 -0.86781 -0.80106 -0.78772 -0.76550 1 1 C 1S 0.22647 -0.04021 -0.13053 0.27366 -0.19909 2 1PX 0.03160 -0.01985 -0.01664 -0.02372 0.07300 3 1PY 0.16125 0.00340 -0.08820 0.18280 0.22226 4 1PZ -0.09484 -0.00558 0.01030 -0.01481 -0.21602 5 2 H 1S 0.10204 -0.01395 -0.07697 0.17634 -0.13886 6 3 C 1S 0.45039 -0.01733 -0.08679 0.05582 0.36695 7 1PX 0.02344 -0.03109 -0.02983 -0.18350 -0.01679 8 1PY 0.01793 -0.00424 0.00682 -0.00338 0.13521 9 1PZ 0.01944 -0.02972 -0.10396 0.23222 -0.02722 10 4 H 1S 0.21565 -0.00747 -0.02308 0.02652 0.25166 11 5 C 1S -0.22646 -0.04021 0.13053 -0.27366 -0.19910 12 1PX -0.03161 -0.01985 0.01665 0.02371 0.07301 13 1PY 0.16125 -0.00340 -0.08820 0.18280 -0.22223 14 1PZ 0.09486 -0.00558 -0.01030 0.01483 -0.21605 15 6 H 1S -0.10203 -0.01395 0.07698 -0.17633 -0.13886 16 7 C 1S -0.45039 -0.01733 0.08679 -0.05583 0.36695 17 1PX -0.02345 -0.03109 0.02984 0.18350 -0.01678 18 1PY 0.01794 0.00424 0.00681 -0.00334 -0.13521 19 1PZ -0.01943 -0.02972 0.10397 -0.23222 -0.02723 20 8 H 1S -0.21565 -0.00747 0.02309 -0.02653 0.25166 21 9 C 1S -0.24939 -0.05802 0.00994 0.35333 -0.14471 22 1PX 0.06396 -0.03202 0.00619 0.02916 -0.16662 23 1PY 0.14715 -0.00951 -0.00650 -0.19064 -0.15116 24 1PZ -0.05246 -0.01772 0.03332 -0.03597 0.11406 25 10 H 1S -0.11725 -0.04287 0.01537 0.19981 -0.09837 26 11 H 1S -0.11794 -0.01046 -0.01815 0.21519 -0.09226 27 12 C 1S 0.24939 -0.05802 -0.00994 -0.35333 -0.14471 28 1PX -0.06397 -0.03202 -0.00619 -0.02914 -0.16663 29 1PY 0.14715 0.00951 -0.00650 -0.19065 0.15113 30 1PZ 0.05248 -0.01772 -0.03332 0.03596 0.11408 31 13 H 1S 0.11725 -0.04287 -0.01537 -0.19981 -0.09838 32 14 H 1S 0.11794 -0.01046 0.01815 -0.21518 -0.09226 33 15 C 1S 0.08323 0.24793 0.34475 0.06168 -0.04213 34 1PX 0.05075 0.12912 -0.02468 -0.01350 0.06121 35 1PY 0.05954 -0.21364 0.23462 0.04148 0.08078 36 1PZ 0.00333 -0.09960 -0.04239 0.01748 0.03662 37 16 H 1S 0.07485 0.10068 0.25991 0.02605 0.01403 38 17 C 1S -0.08325 0.24793 -0.34475 -0.06167 -0.04213 39 1PX -0.05075 0.12911 0.02467 0.01350 0.06121 40 1PY 0.05954 0.21364 0.23461 0.04149 -0.08078 41 1PZ -0.00332 -0.09959 0.04241 -0.01748 0.03661 42 18 H 1S -0.07486 0.10068 -0.25990 -0.02605 0.01403 43 19 O 1S 0.09228 -0.37005 0.11794 0.03477 0.03688 44 1PX -0.05372 -0.09855 -0.30256 -0.08125 -0.01437 45 1PY 0.02197 0.16917 0.06441 0.01490 -0.03688 46 1PZ 0.02392 0.07997 0.23237 0.04219 0.03674 47 20 O 1S -0.09229 -0.37004 -0.11795 -0.03477 0.03688 48 1PX 0.05370 -0.09855 0.30256 0.08125 -0.01436 49 1PY 0.02197 -0.16919 0.06444 0.01491 0.03688 50 1PZ -0.02390 0.07997 -0.23237 -0.04219 0.03674 51 21 C 1S 0.00002 0.44577 0.00001 0.00000 0.03931 52 1PX 0.00000 -0.09703 0.00000 0.00000 -0.02293 53 1PY -0.06681 0.00000 -0.28199 -0.06822 0.00000 54 1PZ 0.00000 0.08246 -0.00001 0.00000 0.01775 55 22 H 1S 0.00001 0.23733 0.00001 0.00000 0.02863 56 23 H 1S 0.00001 0.23521 0.00000 0.00000 0.01923 11 12 13 14 15 O O O O O Eigenvalues -- -0.65827 -0.63424 -0.62156 -0.60248 -0.58367 1 1 C 1S -0.05639 -0.00351 -0.03818 0.21858 -0.01549 2 1PX 0.08938 -0.15545 0.01924 -0.04435 0.08018 3 1PY -0.03111 0.11681 -0.17268 0.12280 0.05491 4 1PZ -0.16900 0.13711 -0.17107 0.14090 -0.04033 5 2 H 1S -0.14207 0.14867 -0.16090 0.23332 -0.03042 6 3 C 1S 0.01961 0.00392 -0.05531 -0.21926 -0.01727 7 1PX 0.04721 -0.08962 -0.03972 0.04694 0.05518 8 1PY -0.14471 0.18803 -0.24656 -0.16945 -0.00425 9 1PZ 0.05186 -0.04192 -0.07112 0.13968 0.12708 10 4 H 1S -0.09547 0.13326 -0.17542 -0.23892 -0.02351 11 5 C 1S -0.05638 -0.00351 -0.03818 -0.21858 -0.01550 12 1PX 0.08938 -0.15545 0.01923 0.04433 0.08019 13 1PY 0.03113 -0.11683 0.17270 0.12281 -0.05490 14 1PZ -0.16900 0.13709 -0.17106 -0.14088 -0.04035 15 6 H 1S -0.14206 0.14868 -0.16090 -0.23332 -0.03043 16 7 C 1S 0.01960 0.00391 -0.05530 0.21927 -0.01727 17 1PX 0.04720 -0.08960 -0.03974 -0.04693 0.05517 18 1PY 0.14471 -0.18802 0.24658 -0.16944 0.00423 19 1PZ 0.05188 -0.04193 -0.07110 -0.13970 0.12708 20 8 H 1S -0.09548 0.13325 -0.17543 0.23892 -0.02350 21 9 C 1S 0.00591 0.01753 -0.00521 -0.17285 0.00363 22 1PX -0.00577 0.06966 -0.17210 -0.17833 0.25754 23 1PY 0.06729 -0.07303 0.13840 0.06652 0.01839 24 1PZ 0.14642 -0.15188 -0.00250 0.06941 0.26320 25 10 H 1S 0.01657 0.03093 -0.13472 -0.18360 0.21549 26 11 H 1S -0.11125 0.11454 -0.02554 -0.13291 -0.18416 27 12 C 1S 0.00591 0.01753 -0.00521 0.17285 0.00364 28 1PX -0.00577 0.06965 -0.17209 0.17832 0.25754 29 1PY -0.06731 0.07304 -0.13841 0.06654 -0.01839 30 1PZ 0.14641 -0.15187 -0.00252 -0.06942 0.26320 31 13 H 1S 0.01657 0.03093 -0.13471 0.18360 0.21550 32 14 H 1S -0.11125 0.11453 -0.02554 0.13291 -0.18416 33 15 C 1S -0.06103 -0.01202 0.03056 -0.04216 0.04330 34 1PX -0.09790 0.01026 0.16210 -0.12395 -0.17883 35 1PY -0.25564 0.00598 0.10668 -0.03082 0.14734 36 1PZ 0.21779 0.18948 0.04909 0.05840 0.02761 37 16 H 1S -0.25943 -0.07173 0.07372 -0.09676 0.02685 38 17 C 1S -0.06104 -0.01202 0.03057 0.04216 0.04329 39 1PX -0.09790 0.01025 0.16211 0.12395 -0.17883 40 1PY 0.25562 -0.00599 -0.10667 -0.03080 -0.14735 41 1PZ 0.21781 0.18948 0.04908 -0.05839 0.02760 42 18 H 1S -0.25943 -0.07174 0.07372 0.09676 0.02685 43 19 O 1S -0.14880 -0.06998 0.10819 -0.02489 -0.07300 44 1PX 0.08780 0.24896 0.10150 -0.14147 0.24226 45 1PY 0.26457 0.04490 -0.20135 0.04047 -0.08582 46 1PZ 0.05533 0.19882 0.18919 0.12619 -0.14516 47 20 O 1S -0.14880 -0.06999 0.10820 0.02488 -0.07301 48 1PX 0.08782 0.24895 0.10150 0.14147 0.24225 49 1PY -0.26457 -0.04490 0.20135 0.04047 0.08584 50 1PZ 0.05530 0.19883 0.18919 -0.12619 -0.14516 51 21 C 1S -0.09629 0.00948 0.03684 0.00000 0.12411 52 1PX 0.26677 0.28870 0.05813 0.00001 -0.19094 53 1PY 0.00001 0.00000 -0.00002 -0.16702 -0.00001 54 1PZ -0.09170 0.34010 0.35272 -0.00001 0.27747 55 22 H 1S -0.19928 -0.24039 -0.08240 -0.00001 0.13926 56 23 H 1S -0.09471 0.25505 0.25132 0.00000 0.23567 16 17 18 19 20 O O O O O Eigenvalues -- -0.56781 -0.55264 -0.52881 -0.50293 -0.49928 1 1 C 1S 0.09958 -0.00552 0.00214 -0.02647 0.04424 2 1PX -0.06429 0.04408 -0.01800 -0.14592 0.11384 3 1PY 0.05490 0.05098 0.29072 0.02182 -0.18249 4 1PZ 0.09878 0.07291 -0.24680 0.25084 -0.18425 5 2 H 1S 0.14109 0.04152 -0.02450 0.18051 -0.18500 6 3 C 1S -0.12094 -0.01413 -0.01830 -0.07814 -0.01480 7 1PX 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0.12676 27 12 C 1S 0.03414 -0.01708 -0.01053 -0.03491 -0.05855 28 1PX 0.03129 0.17940 0.21815 0.07750 0.14395 29 1PY 0.00619 0.04691 -0.24545 0.01396 0.19093 30 1PZ -0.10706 0.24151 -0.20746 -0.22347 -0.14785 31 13 H 1S 0.01168 0.17567 0.02270 -0.02201 0.07016 32 14 H 1S 0.09830 -0.15928 0.06640 0.13829 0.12675 33 15 C 1S 0.18092 0.06142 0.02392 -0.06248 -0.04900 34 1PX 0.19497 0.18870 0.07549 -0.00126 -0.04464 35 1PY 0.11149 -0.14501 -0.07098 -0.01392 0.28125 36 1PZ -0.22524 -0.20793 0.01167 0.01388 -0.16301 37 16 H 1S 0.30391 0.09524 -0.01364 -0.03355 0.18962 38 17 C 1S -0.18091 0.06143 0.02392 0.06248 -0.04899 39 1PX -0.19496 0.18870 0.07549 0.00128 -0.04462 40 1PY 0.11148 0.14502 0.07098 -0.01391 -0.28124 41 1PZ 0.22523 -0.20795 0.01168 -0.01386 -0.16302 42 18 H 1S -0.30391 0.09526 -0.01365 0.03353 0.18962 43 19 O 1S 0.07568 0.13710 0.04708 -0.04420 -0.09147 44 1PX 0.26901 -0.22102 -0.06211 -0.01508 -0.01142 45 1PY -0.11726 -0.07382 -0.07422 0.12658 0.21934 46 1PZ -0.16607 0.25080 0.05353 -0.01558 -0.01357 47 20 O 1S -0.07566 0.13712 0.04708 0.04420 -0.09146 48 1PX -0.26903 -0.22099 -0.06212 0.01507 -0.01143 49 1PY -0.11728 0.07381 0.07422 0.12659 -0.21930 50 1PZ 0.16609 0.25080 0.05354 0.01560 -0.01361 51 21 C 1S -0.00001 -0.09145 -0.02494 0.00000 0.05312 52 1PX 0.00001 0.28157 -0.06759 -0.00001 0.29741 53 1PY 0.32443 -0.00001 0.00000 -0.07701 0.00000 54 1PZ 0.00001 0.06252 -0.04604 -0.00002 -0.05255 55 22 H 1S -0.00001 -0.25977 0.04669 0.00001 -0.18386 56 23 H 1S 0.00000 0.02238 -0.05661 -0.00001 0.01618 21 22 23 24 25 O O O O O Eigenvalues -- -0.49385 -0.48621 -0.46380 -0.46172 -0.44394 1 1 C 1S 0.02564 0.01414 -0.02694 0.02861 -0.03401 2 1PX 0.02529 0.04245 0.04225 0.23674 0.01090 3 1PY -0.24686 0.00556 0.00390 0.15532 -0.01119 4 1PZ -0.10690 -0.01563 0.07925 0.02166 -0.03187 5 2 H 1S -0.14900 -0.01346 0.01600 0.01588 -0.04728 6 3 C 1S -0.00732 0.01259 -0.01457 0.01416 -0.04035 7 1PX -0.03179 0.06074 0.11675 0.18162 -0.03830 8 1PY 0.05228 -0.05038 0.18550 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0.129263 12 C -0.264555 13 H 0.142178 14 H 0.129263 15 C 0.006132 16 H 0.174670 17 C 0.006147 18 H 0.174668 19 O -0.425880 20 O -0.425874 21 C 0.213448 22 H 0.128097 23 H 0.126329 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.031160 3 C 0.035402 5 C -0.031151 7 C 0.035399 9 C 0.006888 12 C 0.006887 15 C 0.180802 17 C 0.180815 19 O -0.425880 20 O -0.425874 21 C 0.467873 APT charges: 1 1 C -0.174472 2 H 0.143312 3 C -0.096658 4 H 0.132059 5 C -0.174463 6 H 0.143312 7 C -0.096660 8 H 0.132058 9 C -0.264554 10 H 0.142178 11 H 0.129263 12 C -0.264555 13 H 0.142178 14 H 0.129263 15 C 0.006132 16 H 0.174670 17 C 0.006147 18 H 0.174668 19 O -0.425880 20 O -0.425874 21 C 0.213448 22 H 0.128097 23 H 0.126329 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.031160 3 C 0.035402 5 C -0.031151 7 C 0.035399 9 C 0.006888 12 C 0.006887 15 C 0.180802 17 C 0.180815 19 O -0.425880 20 O -0.425874 21 C 0.467873 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1533 Y= 0.0001 Z= -0.8205 Tot= 1.4153 N-N= 3.821422623924D+02 E-N=-6.880771054197D+02 KE=-3.752892658789D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.165560 -1.023685 2 O -1.086770 -1.118408 3 O -1.057415 -0.868342 4 O -0.964275 -0.969614 5 O -0.953676 -0.967476 6 O -0.944924 -0.984036 7 O -0.867808 -0.803185 8 O -0.801064 -0.735995 9 O -0.787716 -0.817658 10 O -0.765504 -0.794924 11 O -0.658266 -0.633347 12 O -0.634237 -0.606766 13 O -0.621556 -0.602763 14 O -0.602479 -0.640957 15 O -0.583670 -0.555584 16 O -0.567806 -0.543472 17 O -0.552639 -0.507343 18 O -0.528806 -0.499503 19 O -0.502933 -0.527583 20 O -0.499279 -0.493999 21 O -0.493851 -0.487798 22 O -0.486209 -0.342748 23 O -0.463798 -0.415811 24 O -0.461721 -0.470802 25 O -0.443939 -0.403948 26 O -0.429387 -0.448085 27 O -0.423917 -0.445393 28 O -0.388792 -0.382051 29 O -0.308446 -0.370855 30 O -0.298955 -0.302330 31 V 0.016328 -0.300421 32 V 0.017879 -0.285184 33 V 0.061142 -0.190745 34 V 0.083465 -0.151132 35 V 0.089343 -0.257394 36 V 0.113459 -0.133735 37 V 0.143964 -0.214547 38 V 0.148814 -0.227470 39 V 0.162428 -0.159871 40 V 0.168107 -0.154086 41 V 0.173745 -0.219008 42 V 0.184888 -0.270749 43 V 0.185583 -0.196646 44 V 0.188629 -0.267243 45 V 0.192294 -0.245692 46 V 0.199760 -0.226003 47 V 0.207497 -0.259822 48 V 0.208362 -0.240236 49 V 0.212162 -0.257050 50 V 0.217984 -0.270277 51 V 0.219138 -0.261651 52 V 0.227082 -0.263244 53 V 0.230032 -0.261826 54 V 0.236029 -0.243490 55 V 0.239532 -0.246723 56 V 0.241072 -0.215540 Total kinetic energy from orbitals=-3.752892658789D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 57.131 -0.002 83.074 0.863 0.000 68.595 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 0.000002875 0.000006110 0.000003416 2 1 -0.000000822 -0.000000099 0.000000512 3 6 0.000004355 -0.000001723 -0.000008029 4 1 -0.000002164 -0.000001188 0.000001532 5 6 0.000001621 -0.000005973 0.000003136 6 1 -0.000000415 -0.000000136 0.000000118 7 6 0.000000747 -0.000000948 -0.000005932 8 1 0.000000706 -0.000000585 -0.000000547 9 6 0.000001538 0.000000638 0.000000414 10 1 -0.000000278 -0.000000049 -0.000000133 11 1 0.000000418 0.000000211 0.000000041 12 6 -0.000002138 -0.000000871 0.000000500 13 1 0.000000161 -0.000000005 -0.000000131 14 1 0.000000194 0.000000235 -0.000000459 15 6 -0.000007434 -0.000004130 0.000005468 16 1 -0.000000620 -0.000000017 -0.000000274 17 6 0.000000344 0.000008428 -0.000000212 18 1 -0.000000233 -0.000000193 0.000000410 19 8 -0.000001210 0.000000055 -0.000000481 20 8 0.000001972 0.000000842 0.000000181 21 6 0.000000376 -0.000000653 0.000000340 22 1 -0.000000120 0.000000022 0.000000021 23 1 0.000000131 0.000000031 0.000000108 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008428 RMS 0.000002495 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000004929 RMS 0.000001013 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.09661 0.00107 0.00229 0.00400 0.00497 Eigenvalues --- 0.01068 0.01195 0.01348 0.01716 0.01949 Eigenvalues --- 0.02242 0.02360 0.02470 0.02950 0.02993 Eigenvalues --- 0.03078 0.03240 0.03296 0.03745 0.04073 Eigenvalues --- 0.04608 0.04632 0.05592 0.05695 0.05786 Eigenvalues --- 0.06609 0.06666 0.06882 0.07120 0.07186 Eigenvalues --- 0.07812 0.08532 0.08906 0.09336 0.10302 Eigenvalues --- 0.10383 0.10587 0.11471 0.14466 0.20080 Eigenvalues --- 0.23766 0.24411 0.24599 0.25138 0.25210 Eigenvalues --- 0.25210 0.26363 0.26373 0.26775 0.26809 Eigenvalues --- 0.26986 0.27618 0.28278 0.31242 0.32360 Eigenvalues --- 0.32604 0.34189 0.34694 0.38083 0.42073 Eigenvalues --- 0.49367 0.51817 0.57761 Eigenvectors required to have negative eigenvalues: R11 R6 R18 R3 R8 1 0.59100 0.59097 -0.15916 0.15655 -0.14130 R2 D69 D67 D76 D72 1 -0.14130 0.13939 -0.13939 -0.11094 0.11093 RFO step: Lambda0=6.771691541D-10 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00002196 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05227 0.00000 0.00000 0.00000 0.00000 2.05227 R2 2.62360 0.00000 0.00000 0.00000 0.00000 2.62360 R3 2.66063 0.00000 0.00000 0.00000 0.00000 2.66063 R4 2.05833 0.00000 0.00000 0.00000 0.00000 2.05833 R5 2.85367 0.00000 0.00000 0.00000 0.00000 2.85367 R6 4.04784 0.00000 0.00000 0.00001 0.00001 4.04785 R7 2.05227 0.00000 0.00000 0.00000 0.00000 2.05227 R8 2.62360 0.00000 0.00000 0.00000 0.00000 2.62360 R9 2.05834 0.00000 0.00000 0.00000 0.00000 2.05833 R10 2.85368 0.00000 0.00000 -0.00001 -0.00001 2.85367 R11 4.04780 0.00000 0.00000 0.00005 0.00005 4.04785 R12 2.10003 0.00000 0.00000 0.00000 0.00000 2.10003 R13 2.08945 0.00000 0.00000 0.00000 0.00000 2.08945 R14 2.91502 0.00000 0.00000 0.00000 0.00000 2.91502 R15 2.10003 0.00000 0.00000 0.00000 0.00000 2.10003 R16 2.08945 0.00000 0.00000 0.00000 0.00000 2.08945 R17 2.02812 0.00000 0.00000 0.00000 0.00000 2.02812 R18 2.64440 0.00000 0.00000 0.00000 0.00000 2.64440 R19 2.66726 0.00000 0.00000 0.00001 0.00001 2.66726 R20 2.02813 0.00000 0.00000 0.00000 0.00000 2.02812 R21 2.66727 0.00000 0.00000 -0.00001 -0.00001 2.66726 R22 2.74589 0.00000 0.00000 0.00000 0.00000 2.74589 R23 2.74590 0.00000 0.00000 0.00000 0.00000 2.74589 R24 2.07332 0.00000 0.00000 0.00000 0.00000 2.07332 R25 2.07465 0.00000 0.00000 0.00000 0.00000 2.07465 A1 2.10991 0.00000 0.00000 0.00000 0.00000 2.10991 A2 2.09696 0.00000 0.00000 0.00000 0.00000 2.09696 A3 2.06024 0.00000 0.00000 0.00000 0.00000 2.06025 A4 2.09656 0.00000 0.00000 -0.00001 -0.00001 2.09655 A5 2.09449 0.00000 0.00000 0.00000 0.00000 2.09450 A6 1.70229 0.00000 0.00000 -0.00002 -0.00002 1.70227 A7 2.01604 0.00000 0.00000 -0.00001 -0.00001 2.01603 A8 1.71222 0.00000 0.00000 0.00006 0.00006 1.71228 A9 1.66230 0.00000 0.00000 -0.00001 -0.00001 1.66230 A10 2.09696 0.00000 0.00000 0.00000 0.00000 2.09696 A11 2.06024 0.00000 0.00000 0.00000 0.00000 2.06025 A12 2.10991 0.00000 0.00000 0.00000 0.00000 2.10991 A13 2.09655 0.00000 0.00000 0.00000 0.00000 2.09655 A14 2.09448 0.00000 0.00000 0.00001 0.00001 2.09450 A15 1.70227 0.00000 0.00000 0.00000 0.00000 1.70227 A16 2.01602 0.00000 0.00000 0.00000 0.00000 2.01603 A17 1.71230 0.00000 0.00000 -0.00003 -0.00003 1.71228 A18 1.66231 0.00000 0.00000 -0.00002 -0.00002 1.66230 A19 1.87874 0.00000 0.00000 0.00000 0.00000 1.87874 A20 1.93895 0.00000 0.00000 0.00000 0.00000 1.93894 A21 1.96889 0.00000 0.00000 0.00001 0.00001 1.96889 A22 1.83855 0.00000 0.00000 0.00000 0.00000 1.83855 A23 1.90605 0.00000 0.00000 0.00000 0.00000 1.90605 A24 1.92713 0.00000 0.00000 0.00000 0.00000 1.92713 A25 1.96889 0.00000 0.00000 0.00000 0.00000 1.96889 A26 1.87874 0.00000 0.00000 0.00000 0.00000 1.87874 A27 1.93894 0.00000 0.00000 0.00000 0.00000 1.93894 A28 1.90605 0.00000 0.00000 0.00000 0.00000 1.90605 A29 1.92713 0.00000 0.00000 -0.00001 -0.00001 1.92713 A30 1.83855 0.00000 0.00000 0.00000 0.00000 1.83855 A31 1.53318 0.00000 0.00000 -0.00004 -0.00004 1.53314 A32 1.88250 0.00000 0.00000 0.00004 0.00004 1.88255 A33 1.77886 0.00000 0.00000 0.00001 0.00001 1.77887 A34 2.29954 0.00000 0.00000 0.00000 0.00000 2.29954 A35 1.94732 0.00000 0.00000 0.00000 0.00000 1.94733 A36 1.90620 0.00000 0.00000 -0.00001 -0.00001 1.90620 A37 1.88259 0.00000 0.00000 -0.00004 -0.00004 1.88255 A38 1.53316 0.00000 0.00000 -0.00002 -0.00002 1.53314 A39 1.77887 0.00000 0.00000 0.00000 0.00000 1.77887 A40 2.29952 0.00000 0.00000 0.00002 0.00002 2.29954 A41 1.90619 0.00000 0.00000 0.00001 0.00001 1.90620 A42 1.94732 0.00000 0.00000 0.00001 0.00001 1.94733 A43 1.86978 0.00000 0.00000 0.00000 0.00000 1.86977 A44 1.86977 0.00000 0.00000 0.00000 0.00000 1.86977 A45 1.85873 0.00000 0.00000 0.00000 0.00000 1.85873 A46 1.88611 0.00000 0.00000 0.00000 0.00000 1.88611 A47 1.89742 0.00000 0.00000 0.00000 0.00000 1.89741 A48 1.88611 0.00000 0.00000 0.00000 0.00000 1.88611 A49 1.89741 0.00000 0.00000 0.00000 0.00000 1.89741 A50 2.03079 0.00000 0.00000 0.00000 0.00000 2.03079 D1 0.00040 0.00000 0.00000 0.00003 0.00003 0.00043 D2 2.71462 0.00000 0.00000 -0.00001 -0.00001 2.71462 D3 -1.81392 0.00000 0.00000 -0.00003 -0.00003 -1.81394 D4 2.95058 0.00000 0.00000 0.00005 0.00005 2.95063 D5 -0.61839 0.00000 0.00000 0.00002 0.00002 -0.61837 D6 1.13626 0.00000 0.00000 0.00000 0.00000 1.13626 D7 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D8 2.95165 0.00000 0.00000 0.00002 0.00002 2.95167 D9 -2.95166 0.00000 0.00000 -0.00001 -0.00001 -2.95167 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.58842 0.00000 0.00000 0.00000 0.00000 0.58842 D12 -1.51558 0.00000 0.00000 -0.00001 -0.00001 -1.51558 D13 2.76309 0.00000 0.00000 -0.00001 -0.00001 2.76308 D14 -2.96166 0.00000 0.00000 -0.00003 -0.00003 -2.96169 D15 1.21752 0.00000 0.00000 -0.00004 -0.00004 1.21749 D16 -0.78699 0.00000 0.00000 -0.00004 -0.00004 -0.78703 D17 -1.18887 0.00000 0.00000 0.00003 0.00003 -1.18885 D18 2.99031 0.00000 0.00000 0.00002 0.00002 2.99033 D19 0.98580 0.00000 0.00000 0.00002 0.00002 0.98582 D20 2.95432 0.00000 0.00000 -0.00001 -0.00001 2.95431 D21 -0.99932 0.00000 0.00000 -0.00002 -0.00002 -0.99933 D22 1.00654 0.00000 0.00000 0.00000 0.00000 1.00654 D23 0.82472 0.00000 0.00000 -0.00001 -0.00001 0.82470 D24 -3.12892 0.00000 0.00000 -0.00002 -0.00002 -3.12894 D25 -1.12307 0.00000 0.00000 -0.00001 -0.00001 -1.12307 D26 -1.21274 0.00000 0.00000 -0.00001 -0.00001 -1.21276 D27 1.11680 0.00000 0.00000 -0.00002 -0.00002 1.11678 D28 3.12266 0.00000 0.00000 -0.00001 -0.00001 3.12265 D29 -2.95064 0.00000 0.00000 0.00001 0.00001 -2.95063 D30 0.61840 0.00000 0.00000 -0.00003 -0.00003 0.61837 D31 -1.13624 0.00000 0.00000 -0.00002 -0.00002 -1.13626 D32 -0.00045 0.00000 0.00000 0.00002 0.00002 -0.00043 D33 -2.71460 0.00000 0.00000 -0.00002 -0.00002 -2.71462 D34 1.81395 0.00000 0.00000 -0.00001 -0.00001 1.81394 D35 1.51554 0.00000 0.00000 0.00005 0.00005 1.51558 D36 -2.76313 0.00000 0.00000 0.00004 0.00004 -2.76308 D37 -0.58846 0.00000 0.00000 0.00004 0.00004 -0.58842 D38 -1.21749 0.00000 0.00000 0.00000 0.00000 -1.21749 D39 0.78703 0.00000 0.00000 0.00000 0.00000 0.78703 D40 2.96169 0.00000 0.00000 0.00000 0.00000 2.96169 D41 -2.99038 0.00000 0.00000 0.00004 0.00004 -2.99033 D42 -0.98586 0.00000 0.00000 0.00004 0.00004 -0.98582 D43 1.18881 0.00000 0.00000 0.00004 0.00004 1.18885 D44 0.99935 0.00000 0.00000 -0.00001 -0.00001 0.99933 D45 -2.95430 0.00000 0.00000 -0.00001 -0.00001 -2.95431 D46 -1.00653 0.00000 0.00000 0.00000 0.00000 -1.00654 D47 3.12896 0.00000 0.00000 -0.00002 -0.00002 3.12894 D48 -0.82469 0.00000 0.00000 -0.00001 -0.00001 -0.82470 D49 1.12308 0.00000 0.00000 -0.00001 -0.00001 1.12307 D50 -1.11676 0.00000 0.00000 -0.00002 -0.00002 -1.11678 D51 1.21278 0.00000 0.00000 -0.00002 -0.00002 1.21276 D52 -3.12264 0.00000 0.00000 -0.00001 -0.00001 -3.12265 D53 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D54 2.08833 0.00000 0.00000 -0.00002 -0.00002 2.08831 D55 -2.18109 0.00000 0.00000 -0.00002 -0.00002 -2.18111 D56 -2.08827 0.00000 0.00000 -0.00003 -0.00003 -2.08831 D57 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D58 2.01380 0.00000 0.00000 -0.00003 -0.00003 2.01377 D59 2.18114 0.00000 0.00000 -0.00003 -0.00003 2.18111 D60 -2.01374 0.00000 0.00000 -0.00003 -0.00003 -2.01377 D61 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D62 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D63 -1.80773 0.00000 0.00000 0.00008 0.00008 -1.80765 D64 1.92002 0.00000 0.00000 0.00000 0.00000 1.92002 D65 1.80765 0.00000 0.00000 0.00000 0.00000 1.80765 D66 -0.00006 0.00000 0.00000 0.00006 0.00006 0.00000 D67 -2.55550 0.00000 0.00000 -0.00002 -0.00002 -2.55551 D68 -1.92001 0.00000 0.00000 -0.00001 -0.00001 -1.92002 D69 2.55546 0.00000 0.00000 0.00005 0.00005 2.55551 D70 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D71 -1.89187 0.00000 0.00000 -0.00003 -0.00003 -1.89190 D72 2.77836 0.00000 0.00000 0.00001 0.00001 2.77837 D73 0.09649 0.00000 0.00000 0.00002 0.00002 0.09651 D74 1.89192 0.00000 0.00000 -0.00002 -0.00002 1.89190 D75 -0.09653 0.00000 0.00000 0.00002 0.00002 -0.09651 D76 -2.77833 0.00000 0.00000 -0.00004 -0.00004 -2.77837 D77 0.15267 0.00000 0.00000 -0.00001 -0.00001 0.15266 D78 2.17552 0.00000 0.00000 -0.00001 -0.00001 2.17551 D79 -1.88895 0.00000 0.00000 -0.00001 -0.00001 -1.88896 D80 -0.15265 0.00000 0.00000 -0.00001 -0.00001 -0.15266 D81 -2.17551 0.00000 0.00000 -0.00001 -0.00001 -2.17551 D82 1.88897 0.00000 0.00000 -0.00001 -0.00001 1.88896 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000109 0.001800 YES RMS Displacement 0.000022 0.001200 YES Predicted change in Energy=-3.461860D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.086 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3883 -DE/DX = 0.0 ! ! R3 R(1,5) 1.4079 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0892 -DE/DX = 0.0 ! ! R5 R(3,12) 1.5101 -DE/DX = 0.0 ! ! R6 R(3,15) 2.142 -DE/DX = 0.0 ! ! R7 R(5,6) 1.086 -DE/DX = 0.0 ! ! R8 R(5,7) 1.3884 -DE/DX = 0.0 ! ! R9 R(7,8) 1.0892 -DE/DX = 0.0 ! ! R10 R(7,9) 1.5101 -DE/DX = 0.0 ! ! R11 R(7,17) 2.142 -DE/DX = 0.0 ! ! R12 R(9,10) 1.1113 -DE/DX = 0.0 ! ! R13 R(9,11) 1.1057 -DE/DX = 0.0 ! ! R14 R(9,12) 1.5426 -DE/DX = 0.0 ! ! R15 R(12,13) 1.1113 -DE/DX = 0.0 ! ! R16 R(12,14) 1.1057 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0732 -DE/DX = 0.0 ! ! R18 R(15,17) 1.3994 -DE/DX = 0.0 ! ! R19 R(15,20) 1.4115 -DE/DX = 0.0 ! ! R20 R(17,18) 1.0732 -DE/DX = 0.0 ! ! R21 R(17,19) 1.4115 -DE/DX = 0.0 ! ! R22 R(19,21) 1.4531 -DE/DX = 0.0 ! ! R23 R(20,21) 1.4531 -DE/DX = 0.0 ! ! R24 R(21,22) 1.0972 -DE/DX = 0.0 ! ! R25 R(21,23) 1.0979 -DE/DX = 0.0 ! ! A1 A(2,1,3) 120.8889 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.147 -DE/DX = 0.0 ! ! A3 A(3,1,5) 118.0432 -DE/DX = 0.0 ! ! A4 A(1,3,4) 120.1239 -DE/DX = 0.0 ! ! A5 A(1,3,12) 120.0055 -DE/DX = 0.0 ! ! A6 A(1,3,15) 97.5342 -DE/DX = 0.0 ! ! A7 A(4,3,12) 115.5103 -DE/DX = 0.0 ! ! A8 A(4,3,15) 98.1028 -DE/DX = 0.0 ! ! A9 A(12,3,15) 95.243 -DE/DX = 0.0 ! ! A10 A(1,5,6) 120.1471 -DE/DX = 0.0 ! ! A11 A(1,5,7) 118.0432 -DE/DX = 0.0 ! ! A12 A(6,5,7) 120.8889 -DE/DX = 0.0 ! ! A13 A(5,7,8) 120.1235 -DE/DX = 0.0 ! ! A14 A(5,7,9) 120.005 -DE/DX = 0.0 ! ! A15 A(5,7,17) 97.5328 -DE/DX = 0.0 ! ! A16 A(8,7,9) 115.5097 -DE/DX = 0.0 ! ! A17 A(8,7,17) 98.1077 -DE/DX = 0.0 ! ! A18 A(9,7,17) 95.2434 -DE/DX = 0.0 ! ! A19 A(7,9,10) 107.6436 -DE/DX = 0.0 ! ! A20 A(7,9,11) 111.0935 -DE/DX = 0.0 ! ! A21 A(7,9,12) 112.8089 -DE/DX = 0.0 ! ! A22 A(10,9,11) 105.3413 -DE/DX = 0.0 ! ! A23 A(10,9,12) 109.2087 -DE/DX = 0.0 ! ! A24 A(11,9,12) 110.4164 -DE/DX = 0.0 ! ! A25 A(3,12,9) 112.8092 -DE/DX = 0.0 ! ! A26 A(3,12,13) 107.6438 -DE/DX = 0.0 ! ! A27 A(3,12,14) 111.0933 -DE/DX = 0.0 ! ! A28 A(9,12,13) 109.2085 -DE/DX = 0.0 ! ! A29 A(9,12,14) 110.4167 -DE/DX = 0.0 ! ! A30 A(13,12,14) 105.3411 -DE/DX = 0.0 ! ! A31 A(3,15,16) 87.8448 -DE/DX = 0.0 ! ! A32 A(3,15,17) 107.8595 -DE/DX = 0.0 ! ! A33 A(3,15,20) 101.921 -DE/DX = 0.0 ! ! A34 A(16,15,17) 131.7537 -DE/DX = 0.0 ! ! A35 A(16,15,20) 111.5734 -DE/DX = 0.0 ! ! A36 A(17,15,20) 109.2175 -DE/DX = 0.0 ! ! A37 A(7,17,15) 107.8644 -DE/DX = 0.0 ! ! A38 A(7,17,18) 87.8437 -DE/DX = 0.0 ! ! A39 A(7,17,19) 101.9217 -DE/DX = 0.0 ! ! A40 A(15,17,18) 131.7525 -DE/DX = 0.0 ! ! A41 A(15,17,19) 109.2165 -DE/DX = 0.0 ! ! A42 A(18,17,19) 111.573 -DE/DX = 0.0 ! ! A43 A(17,19,21) 107.1303 -DE/DX = 0.0 ! ! A44 A(15,20,21) 107.1301 -DE/DX = 0.0 ! ! A45 A(19,21,20) 106.4976 -DE/DX = 0.0 ! ! A46 A(19,21,22) 108.0664 -DE/DX = 0.0 ! ! A47 A(19,21,23) 108.7139 -DE/DX = 0.0 ! ! A48 A(20,21,22) 108.0664 -DE/DX = 0.0 ! ! A49 A(20,21,23) 108.7135 -DE/DX = 0.0 ! ! A50 A(22,21,23) 116.3555 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 0.023 -DE/DX = 0.0 ! ! D2 D(2,1,3,12) 155.5364 -DE/DX = 0.0 ! ! D3 D(2,1,3,15) -103.9297 -DE/DX = 0.0 ! ! D4 D(5,1,3,4) 169.0557 -DE/DX = 0.0 ! ! D5 D(5,1,3,12) -35.4309 -DE/DX = 0.0 ! ! D6 D(5,1,3,15) 65.1031 -DE/DX = 0.0 ! ! D7 D(2,1,5,6) -0.0007 -DE/DX = 0.0 ! ! D8 D(2,1,5,7) 169.1171 -DE/DX = 0.0 ! ! D9 D(3,1,5,6) -169.1179 -DE/DX = 0.0 ! ! D10 D(3,1,5,7) -0.0001 -DE/DX = 0.0 ! ! D11 D(1,3,12,9) 33.7142 -DE/DX = 0.0 ! ! D12 D(1,3,12,13) -86.8361 -DE/DX = 0.0 ! ! D13 D(1,3,12,14) 158.3137 -DE/DX = 0.0 ! ! D14 D(4,3,12,9) -169.6908 -DE/DX = 0.0 ! ! D15 D(4,3,12,13) 69.7589 -DE/DX = 0.0 ! ! D16 D(4,3,12,14) -45.0913 -DE/DX = 0.0 ! ! D17 D(15,3,12,9) -68.1175 -DE/DX = 0.0 ! ! D18 D(15,3,12,13) 171.3322 -DE/DX = 0.0 ! ! D19 D(15,3,12,14) 56.482 -DE/DX = 0.0 ! ! D20 D(1,3,15,16) 169.2701 -DE/DX = 0.0 ! ! D21 D(1,3,15,17) -57.2567 -DE/DX = 0.0 ! ! D22 D(1,3,15,20) 57.6705 -DE/DX = 0.0 ! ! D23 D(4,3,15,16) 47.2527 -DE/DX = 0.0 ! ! D24 D(4,3,15,17) -179.2742 -DE/DX = 0.0 ! ! D25 D(4,3,15,20) -64.347 -DE/DX = 0.0 ! ! D26 D(12,3,15,16) -69.4851 -DE/DX = 0.0 ! ! D27 D(12,3,15,17) 63.988 -DE/DX = 0.0 ! ! D28 D(12,3,15,20) 178.9152 -DE/DX = 0.0 ! ! D29 D(1,5,7,8) -169.0592 -DE/DX = 0.0 ! ! D30 D(1,5,7,9) 35.4317 -DE/DX = 0.0 ! ! D31 D(1,5,7,17) -65.1018 -DE/DX = 0.0 ! ! D32 D(6,5,7,8) -0.0258 -DE/DX = 0.0 ! ! D33 D(6,5,7,9) -155.5349 -DE/DX = 0.0 ! ! D34 D(6,5,7,17) 103.9316 -DE/DX = 0.0 ! ! D35 D(5,7,9,10) 86.8338 -DE/DX = 0.0 ! ! D36 D(5,7,9,11) -158.3156 -DE/DX = 0.0 ! ! D37 D(5,7,9,12) -33.7165 -DE/DX = 0.0 ! ! D38 D(8,7,9,10) -69.7571 -DE/DX = 0.0 ! ! D39 D(8,7,9,11) 45.0935 -DE/DX = 0.0 ! ! D40 D(8,7,9,12) 169.6925 -DE/DX = 0.0 ! ! D41 D(17,7,9,10) -171.3359 -DE/DX = 0.0 ! ! D42 D(17,7,9,11) -56.4854 -DE/DX = 0.0 ! ! D43 D(17,7,9,12) 68.1137 -DE/DX = 0.0 ! ! D44 D(5,7,17,15) 57.2583 -DE/DX = 0.0 ! ! D45 D(5,7,17,18) -169.2691 -DE/DX = 0.0 ! ! D46 D(5,7,17,19) -57.67 -DE/DX = 0.0 ! ! D47 D(8,7,17,15) 179.2762 -DE/DX = 0.0 ! ! D48 D(8,7,17,18) -47.2512 -DE/DX = 0.0 ! ! D49 D(8,7,17,19) 64.3479 -DE/DX = 0.0 ! ! D50 D(9,7,17,15) -63.9857 -DE/DX = 0.0 ! ! D51 D(9,7,17,18) 69.4869 -DE/DX = 0.0 ! ! D52 D(9,7,17,19) -178.914 -DE/DX = 0.0 ! ! D53 D(7,9,12,3) 0.0015 -DE/DX = 0.0 ! ! D54 D(7,9,12,13) 119.6525 -DE/DX = 0.0 ! ! D55 D(7,9,12,14) -124.9671 -DE/DX = 0.0 ! ! D56 D(10,9,12,3) -119.6493 -DE/DX = 0.0 ! ! D57 D(10,9,12,13) 0.0017 -DE/DX = 0.0 ! ! D58 D(10,9,12,14) 115.3821 -DE/DX = 0.0 ! ! D59 D(11,9,12,3) 124.9699 -DE/DX = 0.0 ! ! D60 D(11,9,12,13) -115.379 -DE/DX = 0.0 ! ! D61 D(11,9,12,14) 0.0013 -DE/DX = 0.0 ! ! D62 D(3,15,17,7) -0.001 -DE/DX = 0.0 ! ! D63 D(3,15,17,18) -103.5753 -DE/DX = 0.0 ! ! D64 D(3,15,17,19) 110.0092 -DE/DX = 0.0 ! ! D65 D(16,15,17,7) 103.5706 -DE/DX = 0.0 ! ! D66 D(16,15,17,18) -0.0037 -DE/DX = 0.0 ! ! D67 D(16,15,17,19) -146.4192 -DE/DX = 0.0 ! ! D68 D(20,15,17,7) -110.0086 -DE/DX = 0.0 ! ! D69 D(20,15,17,18) 146.4171 -DE/DX = 0.0 ! ! D70 D(20,15,17,19) 0.0016 -DE/DX = 0.0 ! ! D71 D(3,15,20,21) -108.3962 -DE/DX = 0.0 ! ! D72 D(16,15,20,21) 159.1884 -DE/DX = 0.0 ! ! D73 D(17,15,20,21) 5.5282 -DE/DX = 0.0 ! ! D74 D(7,17,19,21) 108.3991 -DE/DX = 0.0 ! ! D75 D(15,17,19,21) -5.5309 -DE/DX = 0.0 ! ! D76 D(18,17,19,21) -159.1866 -DE/DX = 0.0 ! ! D77 D(17,19,21,20) 8.7474 -DE/DX = 0.0 ! ! D78 D(17,19,21,22) 124.6483 -DE/DX = 0.0 ! ! D79 D(17,19,21,23) -108.2286 -DE/DX = 0.0 ! ! D80 D(15,20,21,19) -8.7464 -DE/DX = 0.0 ! ! D81 D(15,20,21,22) -124.6473 -DE/DX = 0.0 ! ! D82 D(15,20,21,23) 108.2299 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.366743 0.193622 0.000000 2 1 0 -0.904935 -0.351742 0.817765 3 6 0 -1.756989 -0.459164 -1.161504 4 1 0 -1.602575 -1.532547 -1.263537 5 6 0 -1.366776 1.601567 -0.000076 6 1 0 -0.905004 2.147043 0.817635 7 6 0 -1.757052 2.254210 -1.161653 8 1 0 -1.602737 3.327601 -1.263772 9 6 0 -2.847509 1.668729 -2.026827 10 1 0 -3.821072 2.034340 -1.635081 11 1 0 -2.784973 2.054393 -3.061189 12 6 0 -2.847457 0.126169 -2.026756 13 1 0 -3.821010 -0.239467 -1.635004 14 1 0 -2.784871 -0.259591 -3.061079 15 6 0 -0.143932 0.197786 -2.408390 16 1 0 -0.471236 -0.516945 -3.139051 17 6 0 -0.143984 1.597143 -2.408428 18 1 0 -0.471301 2.311796 -3.139164 19 8 0 0.982729 2.061771 -1.696489 20 8 0 0.982782 -0.266739 -1.696402 21 6 0 1.637511 0.897555 -1.124430 22 1 0 2.683073 0.897567 -1.456914 23 1 0 1.471162 0.897588 -0.039249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086015 0.000000 3 C 1.388349 2.157554 0.000000 4 H 2.152162 2.492553 1.089222 0.000000 5 C 1.407945 2.167389 2.397456 3.387419 0.000000 6 H 2.167391 2.498785 3.381595 4.284538 1.086015 7 C 2.397457 3.381595 2.713374 3.791276 1.388351 8 H 3.387423 4.284541 3.791285 4.860148 2.152161 9 C 2.911466 3.993445 2.542823 3.518613 2.510936 10 H 3.476415 4.495964 3.271433 4.216925 2.980621 11 H 3.852885 4.936630 3.314140 4.182793 3.403931 12 C 2.510937 3.477512 1.510098 2.209881 2.911468 13 H 2.980643 3.812109 2.129003 2.594513 3.476444 14 H 3.403923 4.311390 2.169045 2.499880 3.852874 15 C 2.701042 3.359938 2.142023 2.536214 3.043998 16 H 3.340730 3.983940 2.359490 2.414317 3.891433 17 C 3.043934 3.845194 2.895687 3.637750 2.701000 18 H 3.891379 4.789547 3.639004 4.424560 3.340685 19 O 3.447909 3.963558 3.761300 4.448636 2.934242 20 O 2.934277 3.145113 2.798122 2.910964 3.447972 21 C 3.284114 3.434661 3.655775 4.052518 3.284135 22 H 4.361095 4.428176 4.652111 4.930479 4.361109 23 H 2.924177 2.818002 3.677117 4.105155 2.924212 6 7 8 9 10 6 H 0.000000 7 C 2.157557 0.000000 8 H 2.492550 1.089224 0.000000 9 C 3.477510 1.510103 2.209879 0.000000 10 H 3.812082 2.129003 2.594495 1.111288 0.000000 11 H 4.311397 2.169052 2.499890 1.105691 1.762863 12 C 3.993447 2.542822 3.518613 1.542560 2.177717 13 H 4.495994 3.271454 4.216933 2.177715 2.273807 14 H 4.936619 3.314125 4.182786 2.189068 2.892975 15 C 3.845266 2.895754 3.637857 3.101386 4.182379 16 H 4.789609 3.639056 4.424647 3.414804 4.471284 17 C 3.359914 2.142002 2.536273 2.731262 3.782880 18 H 3.983905 2.359454 2.414353 2.701332 3.682419 19 O 3.145096 2.798121 2.911049 3.864496 4.804272 20 O 3.963642 3.761360 4.448748 4.304224 5.326888 21 C 3.434708 3.655811 4.052622 4.639443 5.599033 22 H 4.428212 4.652136 4.930572 5.613094 6.605142 23 H 2.818076 3.677170 4.105274 4.816227 5.643281 11 12 13 14 15 11 H 0.000000 12 C 2.189065 0.000000 13 H 2.892952 1.111290 0.000000 14 H 2.313984 1.105691 1.762861 0.000000 15 C 3.293666 2.731267 3.782885 2.758579 0.000000 16 H 3.459945 2.701337 3.682409 2.329210 1.073235 17 C 2.758622 3.101323 4.182325 3.293584 1.399357 18 H 2.329252 3.414752 4.471240 3.459875 2.260584 19 O 4.007248 4.304179 5.326855 4.630943 2.291421 20 O 4.631012 3.864485 4.804262 4.007194 1.411451 21 C 4.964642 4.639414 5.599014 4.964580 2.304728 22 H 5.814763 5.613068 6.605124 5.814703 3.063814 23 H 5.346495 4.816196 5.643263 5.346432 2.951454 16 17 18 19 20 16 H 0.000000 17 C 2.260591 0.000000 18 H 2.828741 1.073238 0.000000 19 O 3.293141 1.411460 2.063499 0.000000 20 O 2.063494 2.291427 3.293139 2.328510 0.000000 21 C 3.241346 2.304734 3.241345 1.453062 1.453067 22 H 3.844489 3.063827 3.844487 2.074593 2.074597 23 H 3.922064 2.951454 3.922068 2.083347 2.083345 21 22 23 21 C 0.000000 22 H 1.097153 0.000000 23 H 1.097857 1.865074 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.600292 0.703890 1.452563 2 1 0 0.138484 1.249254 2.270328 3 6 0 0.990538 1.356676 0.291059 4 1 0 0.836124 2.430059 0.189026 5 6 0 0.600325 -0.704055 1.452487 6 1 0 0.138553 -1.249531 2.270198 7 6 0 0.990601 -1.356698 0.290910 8 1 0 0.836286 -2.430089 0.188791 9 6 0 2.081058 -0.771217 -0.574264 10 1 0 3.054621 -1.136828 -0.182518 11 1 0 2.018522 -1.156881 -1.608626 12 6 0 2.081006 0.771343 -0.574193 13 1 0 3.054559 1.136979 -0.182441 14 1 0 2.018420 1.157103 -1.608516 15 6 0 -0.622519 0.699726 -0.955827 16 1 0 -0.295215 1.414457 -1.686488 17 6 0 -0.622467 -0.699631 -0.955865 18 1 0 -0.295150 -1.414284 -1.686601 19 8 0 -1.749180 -1.164259 -0.243926 20 8 0 -1.749233 1.164251 -0.243839 21 6 0 -2.403962 -0.000043 0.328133 22 1 0 -3.449524 -0.000054 -0.004351 23 1 0 -2.237613 -0.000076 1.413314 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533498 1.0814450 0.9942990 1\1\GINC-CX1-140-2-2\FTS\RPM6\ZDO\C9H12O2\SCAN-USER-1\24-Oct-2017\0\\# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity gfprint integral=g rid=ultrafine pop=full\\Title Card Required\\0,1\C,-1.36674261,0.19362 186,0.\H,-0.90493461,-0.35174214,0.817765\C,-1.75698861,-0.45916414,-1 .161504\H,-1.60257461,-1.53254714,-1.263537\C,-1.36677561,1.60156686,- 0.000076\H,-0.90500361,2.14704286,0.817635\C,-1.75705161,2.25420986,-1 .161653\H,-1.60273661,3.32760086,-1.263772\C,-2.84750861,1.66872886,-2 .026827\H,-3.82107161,2.03433986,-1.635081\H,-2.78497261,2.05439286,-3 .061189\C,-2.84745661,0.12616886,-2.026756\H,-3.82100961,-0.23946714,- 1.635004\H,-2.78487061,-0.25959114,-3.061079\C,-0.14393161,0.19778586, -2.40839\H,-0.47123561,-0.51694514,-3.139051\C,-0.14398361,1.59714286, -2.408428\H,-0.47130061,2.31179586,-3.139164\O,0.98272939,2.06177086,- 1.696489\O,0.98278239,-0.26673914,-1.696402\C,1.63751139,0.89755486,-1 .12443\H,2.68307339,0.89756686,-1.456914\H,1.47116239,0.89758786,-0.03 9249\\Version=ES64L-G09RevD.01\State=1-A\HF=-0.0061538\RMSD=3.596e-09\ RMSF=2.495e-06\Dipole=-0.4537296,-0.0000213,-0.3227992\Polar=0.,0.,0., 0.,0.,0.\PG=C01 [X(C9H12O2)]\\@ A MUSTACHE HAIR ACROSS A CHIP IS LIKE A REDWOOD TREE FALLING THROUGH A HOUSING PROJECT. - AN IBM MANAGER IN EAST FISHKILL, NEW YORK AS QUOTED IN "FROM SANDS TO CIRCUITS", IBM INNOVATION JANUARY 1985. Job cpu time: 0 days 0 hours 0 minutes 7.3 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 3 Scr= 2 Normal termination of Gaussian 09 at Tue Oct 24 14:34:26 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "chk.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.36674261,0.19362186,0. H,0,-0.90493461,-0.35174214,0.817765 C,0,-1.75698861,-0.45916414,-1.161504 H,0,-1.60257461,-1.53254714,-1.263537 C,0,-1.36677561,1.60156686,-0.000076 H,0,-0.90500361,2.14704286,0.817635 C,0,-1.75705161,2.25420986,-1.161653 H,0,-1.60273661,3.32760086,-1.263772 C,0,-2.84750861,1.66872886,-2.026827 H,0,-3.82107161,2.03433986,-1.635081 H,0,-2.78497261,2.05439286,-3.061189 C,0,-2.84745661,0.12616886,-2.026756 H,0,-3.82100961,-0.23946714,-1.635004 H,0,-2.78487061,-0.25959114,-3.061079 C,0,-0.14393161,0.19778586,-2.40839 H,0,-0.47123561,-0.51694514,-3.139051 C,0,-0.14398361,1.59714286,-2.408428 H,0,-0.47130061,2.31179586,-3.139164 O,0,0.98272939,2.06177086,-1.696489 O,0,0.98278239,-0.26673914,-1.696402 C,0,1.63751139,0.89755486,-1.12443 H,0,2.68307339,0.89756686,-1.456914 H,0,1.47116239,0.89758786,-0.039249 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.086 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3883 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.4079 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0892 calculate D2E/DX2 analytically ! ! R5 R(3,12) 1.5101 calculate D2E/DX2 analytically ! ! R6 R(3,15) 2.142 calculate D2E/DX2 analytically ! ! R7 R(5,6) 1.086 calculate D2E/DX2 analytically ! ! R8 R(5,7) 1.3884 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.0892 calculate D2E/DX2 analytically ! ! R10 R(7,9) 1.5101 calculate D2E/DX2 analytically ! ! R11 R(7,17) 2.142 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.1113 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.1057 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.5426 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.1113 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.1057 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0732 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.3994 calculate D2E/DX2 analytically ! ! R19 R(15,20) 1.4115 calculate D2E/DX2 analytically ! ! R20 R(17,18) 1.0732 calculate D2E/DX2 analytically ! ! R21 R(17,19) 1.4115 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.4531 calculate D2E/DX2 analytically ! ! R23 R(20,21) 1.4531 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.0972 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.0979 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 120.8889 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.147 calculate D2E/DX2 analytically ! ! A3 A(3,1,5) 118.0432 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 120.1239 calculate D2E/DX2 analytically ! ! A5 A(1,3,12) 120.0055 calculate D2E/DX2 analytically ! ! A6 A(1,3,15) 97.5342 calculate D2E/DX2 analytically ! ! A7 A(4,3,12) 115.5103 calculate D2E/DX2 analytically ! ! A8 A(4,3,15) 98.1028 calculate D2E/DX2 analytically ! ! A9 A(12,3,15) 95.243 calculate D2E/DX2 analytically ! ! A10 A(1,5,6) 120.1471 calculate D2E/DX2 analytically ! ! A11 A(1,5,7) 118.0432 calculate D2E/DX2 analytically ! ! A12 A(6,5,7) 120.8889 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 120.1235 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 120.005 calculate D2E/DX2 analytically ! ! A15 A(5,7,17) 97.5328 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 115.5097 calculate D2E/DX2 analytically ! ! A17 A(8,7,17) 98.1077 calculate D2E/DX2 analytically ! ! A18 A(9,7,17) 95.2434 calculate D2E/DX2 analytically ! ! A19 A(7,9,10) 107.6436 calculate D2E/DX2 analytically ! ! A20 A(7,9,11) 111.0935 calculate D2E/DX2 analytically ! ! A21 A(7,9,12) 112.8089 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 105.3413 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 109.2087 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 110.4164 calculate D2E/DX2 analytically ! ! A25 A(3,12,9) 112.8092 calculate D2E/DX2 analytically ! ! A26 A(3,12,13) 107.6438 calculate D2E/DX2 analytically ! ! A27 A(3,12,14) 111.0933 calculate D2E/DX2 analytically ! ! A28 A(9,12,13) 109.2085 calculate D2E/DX2 analytically ! ! A29 A(9,12,14) 110.4167 calculate D2E/DX2 analytically ! ! A30 A(13,12,14) 105.3411 calculate D2E/DX2 analytically ! ! A31 A(3,15,16) 87.8448 calculate D2E/DX2 analytically ! ! A32 A(3,15,17) 107.8595 calculate D2E/DX2 analytically ! ! A33 A(3,15,20) 101.921 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 131.7537 calculate D2E/DX2 analytically ! ! A35 A(16,15,20) 111.5734 calculate D2E/DX2 analytically ! ! A36 A(17,15,20) 109.2175 calculate D2E/DX2 analytically ! ! A37 A(7,17,15) 107.8644 calculate D2E/DX2 analytically ! ! A38 A(7,17,18) 87.8437 calculate D2E/DX2 analytically ! ! A39 A(7,17,19) 101.9217 calculate D2E/DX2 analytically ! ! A40 A(15,17,18) 131.7525 calculate D2E/DX2 analytically ! ! A41 A(15,17,19) 109.2165 calculate D2E/DX2 analytically ! ! A42 A(18,17,19) 111.573 calculate D2E/DX2 analytically ! ! A43 A(17,19,21) 107.1303 calculate D2E/DX2 analytically ! ! A44 A(15,20,21) 107.1301 calculate D2E/DX2 analytically ! ! A45 A(19,21,20) 106.4976 calculate D2E/DX2 analytically ! ! A46 A(19,21,22) 108.0664 calculate D2E/DX2 analytically ! ! A47 A(19,21,23) 108.7139 calculate D2E/DX2 analytically ! ! A48 A(20,21,22) 108.0664 calculate D2E/DX2 analytically ! ! A49 A(20,21,23) 108.7135 calculate D2E/DX2 analytically ! ! A50 A(22,21,23) 116.3555 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 0.023 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,12) 155.5364 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,15) -103.9297 calculate D2E/DX2 analytically ! ! D4 D(5,1,3,4) 169.0557 calculate D2E/DX2 analytically ! ! D5 D(5,1,3,12) -35.4309 calculate D2E/DX2 analytically ! ! D6 D(5,1,3,15) 65.1031 calculate D2E/DX2 analytically ! ! D7 D(2,1,5,6) -0.0007 calculate D2E/DX2 analytically ! ! D8 D(2,1,5,7) 169.1171 calculate D2E/DX2 analytically ! ! D9 D(3,1,5,6) -169.1179 calculate D2E/DX2 analytically ! ! D10 D(3,1,5,7) -0.0001 calculate D2E/DX2 analytically ! ! D11 D(1,3,12,9) 33.7142 calculate D2E/DX2 analytically ! ! D12 D(1,3,12,13) -86.8361 calculate D2E/DX2 analytically ! ! D13 D(1,3,12,14) 158.3137 calculate D2E/DX2 analytically ! ! D14 D(4,3,12,9) -169.6908 calculate D2E/DX2 analytically ! ! D15 D(4,3,12,13) 69.7589 calculate D2E/DX2 analytically ! ! D16 D(4,3,12,14) -45.0913 calculate D2E/DX2 analytically ! ! D17 D(15,3,12,9) -68.1175 calculate D2E/DX2 analytically ! ! D18 D(15,3,12,13) 171.3322 calculate D2E/DX2 analytically ! ! D19 D(15,3,12,14) 56.482 calculate D2E/DX2 analytically ! ! D20 D(1,3,15,16) 169.2701 calculate D2E/DX2 analytically ! ! D21 D(1,3,15,17) -57.2567 calculate D2E/DX2 analytically ! ! D22 D(1,3,15,20) 57.6705 calculate D2E/DX2 analytically ! ! D23 D(4,3,15,16) 47.2527 calculate D2E/DX2 analytically ! ! D24 D(4,3,15,17) -179.2742 calculate D2E/DX2 analytically ! ! D25 D(4,3,15,20) -64.347 calculate D2E/DX2 analytically ! ! D26 D(12,3,15,16) -69.4851 calculate D2E/DX2 analytically ! ! D27 D(12,3,15,17) 63.988 calculate D2E/DX2 analytically ! ! D28 D(12,3,15,20) 178.9152 calculate D2E/DX2 analytically ! ! D29 D(1,5,7,8) -169.0592 calculate D2E/DX2 analytically ! ! D30 D(1,5,7,9) 35.4317 calculate D2E/DX2 analytically ! ! D31 D(1,5,7,17) -65.1018 calculate D2E/DX2 analytically ! ! D32 D(6,5,7,8) -0.0258 calculate D2E/DX2 analytically ! ! D33 D(6,5,7,9) -155.5349 calculate D2E/DX2 analytically ! ! D34 D(6,5,7,17) 103.9316 calculate D2E/DX2 analytically ! ! D35 D(5,7,9,10) 86.8338 calculate D2E/DX2 analytically ! ! D36 D(5,7,9,11) -158.3156 calculate D2E/DX2 analytically ! ! D37 D(5,7,9,12) -33.7165 calculate D2E/DX2 analytically ! ! D38 D(8,7,9,10) -69.7571 calculate D2E/DX2 analytically ! ! D39 D(8,7,9,11) 45.0935 calculate D2E/DX2 analytically ! ! D40 D(8,7,9,12) 169.6925 calculate D2E/DX2 analytically ! ! D41 D(17,7,9,10) -171.3359 calculate D2E/DX2 analytically ! ! D42 D(17,7,9,11) -56.4854 calculate D2E/DX2 analytically ! ! D43 D(17,7,9,12) 68.1137 calculate D2E/DX2 analytically ! ! D44 D(5,7,17,15) 57.2583 calculate D2E/DX2 analytically ! ! D45 D(5,7,17,18) -169.2691 calculate D2E/DX2 analytically ! ! D46 D(5,7,17,19) -57.67 calculate D2E/DX2 analytically ! ! D47 D(8,7,17,15) 179.2762 calculate D2E/DX2 analytically ! ! D48 D(8,7,17,18) -47.2512 calculate D2E/DX2 analytically ! ! D49 D(8,7,17,19) 64.3479 calculate D2E/DX2 analytically ! ! D50 D(9,7,17,15) -63.9857 calculate D2E/DX2 analytically ! ! D51 D(9,7,17,18) 69.4869 calculate D2E/DX2 analytically ! ! D52 D(9,7,17,19) -178.914 calculate D2E/DX2 analytically ! ! D53 D(7,9,12,3) 0.0015 calculate D2E/DX2 analytically ! ! D54 D(7,9,12,13) 119.6525 calculate D2E/DX2 analytically ! ! D55 D(7,9,12,14) -124.9671 calculate D2E/DX2 analytically ! ! D56 D(10,9,12,3) -119.6493 calculate D2E/DX2 analytically ! ! D57 D(10,9,12,13) 0.0017 calculate D2E/DX2 analytically ! ! D58 D(10,9,12,14) 115.3821 calculate D2E/DX2 analytically ! ! D59 D(11,9,12,3) 124.9699 calculate D2E/DX2 analytically ! ! D60 D(11,9,12,13) -115.379 calculate D2E/DX2 analytically ! ! D61 D(11,9,12,14) 0.0013 calculate D2E/DX2 analytically ! ! D62 D(3,15,17,7) -0.001 calculate D2E/DX2 analytically ! ! D63 D(3,15,17,18) -103.5753 calculate D2E/DX2 analytically ! ! D64 D(3,15,17,19) 110.0092 calculate D2E/DX2 analytically ! ! D65 D(16,15,17,7) 103.5706 calculate D2E/DX2 analytically ! ! D66 D(16,15,17,18) -0.0037 calculate D2E/DX2 analytically ! ! D67 D(16,15,17,19) -146.4192 calculate D2E/DX2 analytically ! ! D68 D(20,15,17,7) -110.0086 calculate D2E/DX2 analytically ! ! D69 D(20,15,17,18) 146.4171 calculate D2E/DX2 analytically ! ! D70 D(20,15,17,19) 0.0016 calculate D2E/DX2 analytically ! ! D71 D(3,15,20,21) -108.3962 calculate D2E/DX2 analytically ! ! D72 D(16,15,20,21) 159.1884 calculate D2E/DX2 analytically ! ! D73 D(17,15,20,21) 5.5282 calculate D2E/DX2 analytically ! ! D74 D(7,17,19,21) 108.3991 calculate D2E/DX2 analytically ! ! D75 D(15,17,19,21) -5.5309 calculate D2E/DX2 analytically ! ! D76 D(18,17,19,21) -159.1866 calculate D2E/DX2 analytically ! ! D77 D(17,19,21,20) 8.7474 calculate D2E/DX2 analytically ! ! D78 D(17,19,21,22) 124.6483 calculate D2E/DX2 analytically ! ! D79 D(17,19,21,23) -108.2286 calculate D2E/DX2 analytically ! ! D80 D(15,20,21,19) -8.7464 calculate D2E/DX2 analytically ! ! D81 D(15,20,21,22) -124.6473 calculate D2E/DX2 analytically ! ! D82 D(15,20,21,23) 108.2299 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 -1.366743 0.193622 0.000000 2 1 0 -0.904935 -0.351742 0.817765 3 6 0 -1.756989 -0.459164 -1.161504 4 1 0 -1.602575 -1.532547 -1.263537 5 6 0 -1.366776 1.601567 -0.000076 6 1 0 -0.905004 2.147043 0.817635 7 6 0 -1.757052 2.254210 -1.161653 8 1 0 -1.602737 3.327601 -1.263772 9 6 0 -2.847509 1.668729 -2.026827 10 1 0 -3.821072 2.034340 -1.635081 11 1 0 -2.784973 2.054393 -3.061189 12 6 0 -2.847457 0.126169 -2.026756 13 1 0 -3.821010 -0.239467 -1.635004 14 1 0 -2.784871 -0.259591 -3.061079 15 6 0 -0.143932 0.197786 -2.408390 16 1 0 -0.471236 -0.516945 -3.139051 17 6 0 -0.143984 1.597143 -2.408428 18 1 0 -0.471301 2.311796 -3.139164 19 8 0 0.982729 2.061771 -1.696489 20 8 0 0.982782 -0.266739 -1.696402 21 6 0 1.637511 0.897555 -1.124430 22 1 0 2.683073 0.897567 -1.456914 23 1 0 1.471162 0.897588 -0.039249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086015 0.000000 3 C 1.388349 2.157554 0.000000 4 H 2.152162 2.492553 1.089222 0.000000 5 C 1.407945 2.167389 2.397456 3.387419 0.000000 6 H 2.167391 2.498785 3.381595 4.284538 1.086015 7 C 2.397457 3.381595 2.713374 3.791276 1.388351 8 H 3.387423 4.284541 3.791285 4.860148 2.152161 9 C 2.911466 3.993445 2.542823 3.518613 2.510936 10 H 3.476415 4.495964 3.271433 4.216925 2.980621 11 H 3.852885 4.936630 3.314140 4.182793 3.403931 12 C 2.510937 3.477512 1.510098 2.209881 2.911468 13 H 2.980643 3.812109 2.129003 2.594513 3.476444 14 H 3.403923 4.311390 2.169045 2.499880 3.852874 15 C 2.701042 3.359938 2.142023 2.536214 3.043998 16 H 3.340730 3.983940 2.359490 2.414317 3.891433 17 C 3.043934 3.845194 2.895687 3.637750 2.701000 18 H 3.891379 4.789547 3.639004 4.424560 3.340685 19 O 3.447909 3.963558 3.761300 4.448636 2.934242 20 O 2.934277 3.145113 2.798122 2.910964 3.447972 21 C 3.284114 3.434661 3.655775 4.052518 3.284135 22 H 4.361095 4.428176 4.652111 4.930479 4.361109 23 H 2.924177 2.818002 3.677117 4.105155 2.924212 6 7 8 9 10 6 H 0.000000 7 C 2.157557 0.000000 8 H 2.492550 1.089224 0.000000 9 C 3.477510 1.510103 2.209879 0.000000 10 H 3.812082 2.129003 2.594495 1.111288 0.000000 11 H 4.311397 2.169052 2.499890 1.105691 1.762863 12 C 3.993447 2.542822 3.518613 1.542560 2.177717 13 H 4.495994 3.271454 4.216933 2.177715 2.273807 14 H 4.936619 3.314125 4.182786 2.189068 2.892975 15 C 3.845266 2.895754 3.637857 3.101386 4.182379 16 H 4.789609 3.639056 4.424647 3.414804 4.471284 17 C 3.359914 2.142002 2.536273 2.731262 3.782880 18 H 3.983905 2.359454 2.414353 2.701332 3.682419 19 O 3.145096 2.798121 2.911049 3.864496 4.804272 20 O 3.963642 3.761360 4.448748 4.304224 5.326888 21 C 3.434708 3.655811 4.052622 4.639443 5.599033 22 H 4.428212 4.652136 4.930572 5.613094 6.605142 23 H 2.818076 3.677170 4.105274 4.816227 5.643281 11 12 13 14 15 11 H 0.000000 12 C 2.189065 0.000000 13 H 2.892952 1.111290 0.000000 14 H 2.313984 1.105691 1.762861 0.000000 15 C 3.293666 2.731267 3.782885 2.758579 0.000000 16 H 3.459945 2.701337 3.682409 2.329210 1.073235 17 C 2.758622 3.101323 4.182325 3.293584 1.399357 18 H 2.329252 3.414752 4.471240 3.459875 2.260584 19 O 4.007248 4.304179 5.326855 4.630943 2.291421 20 O 4.631012 3.864485 4.804262 4.007194 1.411451 21 C 4.964642 4.639414 5.599014 4.964580 2.304728 22 H 5.814763 5.613068 6.605124 5.814703 3.063814 23 H 5.346495 4.816196 5.643263 5.346432 2.951454 16 17 18 19 20 16 H 0.000000 17 C 2.260591 0.000000 18 H 2.828741 1.073238 0.000000 19 O 3.293141 1.411460 2.063499 0.000000 20 O 2.063494 2.291427 3.293139 2.328510 0.000000 21 C 3.241346 2.304734 3.241345 1.453062 1.453067 22 H 3.844489 3.063827 3.844487 2.074593 2.074597 23 H 3.922064 2.951454 3.922068 2.083347 2.083345 21 22 23 21 C 0.000000 22 H 1.097153 0.000000 23 H 1.097857 1.865074 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.600292 0.703890 1.452563 2 1 0 0.138484 1.249254 2.270328 3 6 0 0.990538 1.356676 0.291059 4 1 0 0.836124 2.430059 0.189026 5 6 0 0.600325 -0.704055 1.452487 6 1 0 0.138553 -1.249531 2.270198 7 6 0 0.990601 -1.356698 0.290910 8 1 0 0.836286 -2.430089 0.188791 9 6 0 2.081058 -0.771217 -0.574264 10 1 0 3.054621 -1.136828 -0.182518 11 1 0 2.018522 -1.156881 -1.608626 12 6 0 2.081006 0.771343 -0.574193 13 1 0 3.054559 1.136979 -0.182441 14 1 0 2.018420 1.157103 -1.608516 15 6 0 -0.622519 0.699726 -0.955827 16 1 0 -0.295215 1.414457 -1.686488 17 6 0 -0.622467 -0.699631 -0.955865 18 1 0 -0.295150 -1.414284 -1.686601 19 8 0 -1.749180 -1.164259 -0.243926 20 8 0 -1.749233 1.164251 -0.243839 21 6 0 -2.403962 -0.000043 0.328133 22 1 0 -3.449524 -0.000054 -0.004351 23 1 0 -2.237613 -0.000076 1.413314 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533498 1.0814450 0.9942990 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.134387769351 1.330159409432 2.744945938127 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H2 Shell 2 S 6 bf 5 - 5 0.261697258469 2.360748126562 4.290297829186 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C3 Shell 3 SP 6 bf 6 - 9 1.871845995508 2.563746076145 0.550021475875 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H4 Shell 4 S 6 bf 10 - 10 1.580046090315 4.592146020090 0.357207049359 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C5 Shell 5 SP 6 bf 11 - 14 1.134449781549 -1.330471050742 2.744802318941 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H6 Shell 6 S 6 bf 15 - 15 0.261827030593 -2.361271188418 4.290052164789 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C7 Shell 7 SP 6 bf 16 - 19 1.871964376119 -2.563787679963 0.549739906682 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H8 Shell 8 S 6 bf 20 - 20 1.580351022031 -4.592202665242 0.356762963717 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C9 Shell 9 SP 6 bf 21 - 24 3.932629610838 -1.457389204074 -1.085202010612 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H10 Shell 10 S 6 bf 25 - 25 5.772396963382 -2.148294106408 -0.344909356958 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 26 - 26 3.814453601858 -2.186188527897 -3.039862912875 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C12 Shell 12 SP 6 bf 27 - 30 3.932531727190 1.457626739483 -1.085067840056 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H13 Shell 13 S 6 bf 31 - 31 5.772280363612 2.148578402645 -0.344763848046 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 32 - 32 3.814261422995 2.186607508008 -3.039655043001 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C15 Shell 15 SP 6 bf 33 - 36 -1.176390133960 1.322290892719 -1.806251583054 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H16 Shell 16 S 6 bf 37 - 37 -0.557875034715 2.672936660326 -3.187000769034 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C17 Shell 17 SP 6 bf 38 - 41 -1.176292214839 -1.322110599430 -1.806323392647 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 42 - 42 -0.557752903229 -2.672609130555 -3.187214308087 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom O19 Shell 19 SP 6 bf 43 - 46 -3.305471330295 -2.200129994000 -0.460953659326 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O20 Shell 20 SP 6 bf 47 - 50 -3.305570908980 2.200116203699 -0.460789253153 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom C21 Shell 21 SP 6 bf 51 - 54 -4.542829698647 -0.000080432279 0.620081182526 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H22 Shell 22 S 6 bf 55 - 55 -6.518655533603 -0.000102849994 -0.008222521040 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H23 Shell 23 S 6 bf 56 - 56 -4.228475646176 -0.000142834448 2.670776077137 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.1422623924 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.615377630663E-02 A.U. after 2 cycles NFock= 1 Conv=0.43D-09 -V/T= 0.9998 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=2.48D-01 Max=4.09D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.13D-02 Max=2.30D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=5.18D-03 Max=5.54D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=8.35D-04 Max=1.00D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=1.74D-04 Max=3.02D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=3.08D-05 Max=4.60D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=6.23D-06 Max=5.97D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 71 RMS=8.84D-07 Max=6.61D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 48 RMS=1.24D-07 Max=1.18D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 10 RMS=1.72D-08 Max=1.41D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.32D-09 Max=2.37D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 82.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16556 -1.08677 -1.05742 -0.96428 -0.95368 Alpha occ. eigenvalues -- -0.94492 -0.86781 -0.80106 -0.78772 -0.76550 Alpha occ. eigenvalues -- -0.65827 -0.63424 -0.62156 -0.60248 -0.58367 Alpha occ. eigenvalues -- -0.56781 -0.55264 -0.52881 -0.50293 -0.49928 Alpha occ. eigenvalues -- -0.49385 -0.48621 -0.46380 -0.46172 -0.44394 Alpha occ. eigenvalues -- -0.42939 -0.42392 -0.38879 -0.30845 -0.29896 Alpha virt. eigenvalues -- 0.01633 0.01788 0.06114 0.08346 0.08934 Alpha virt. eigenvalues -- 0.11346 0.14396 0.14881 0.16243 0.16811 Alpha virt. eigenvalues -- 0.17374 0.18489 0.18558 0.18863 0.19229 Alpha virt. eigenvalues -- 0.19976 0.20750 0.20836 0.21216 0.21798 Alpha virt. eigenvalues -- 0.21914 0.22708 0.23003 0.23603 0.23953 Alpha virt. eigenvalues -- 0.24107 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16556 -1.08677 -1.05742 -0.96428 -0.95368 1 1 C 1S 0.07833 0.31889 -0.02256 0.34734 -0.26095 2 1PX -0.00693 0.04182 0.00276 -0.00625 0.03271 3 1PY -0.01518 -0.05627 -0.01637 -0.08246 0.06031 4 1PZ -0.03269 -0.10651 0.01277 0.00626 -0.00110 5 2 H 1S 0.02534 0.09111 -0.01099 0.14480 -0.11112 6 3 C 1S 0.07848 0.34277 -0.04739 0.07194 -0.02304 7 1PX -0.01942 0.03424 0.01568 -0.03921 0.12763 8 1PY -0.02806 -0.10655 -0.00219 -0.03782 0.01318 9 1PZ -0.00058 0.01494 0.00397 0.14890 -0.11337 10 4 H 1S 0.02764 0.10993 -0.02649 0.00900 -0.00931 11 5 C 1S 0.07833 0.31890 0.02256 0.34735 -0.26094 12 1PX -0.00693 0.04182 -0.00276 -0.00625 0.03271 13 1PY 0.01519 0.05628 -0.01637 0.08246 -0.06031 14 1PZ -0.03269 -0.10650 -0.01277 0.00626 -0.00111 15 6 H 1S 0.02534 0.09111 0.01099 0.14480 -0.11112 16 7 C 1S 0.07847 0.34277 0.04739 0.07197 -0.02303 17 1PX -0.01942 0.03423 -0.01568 -0.03921 0.12763 18 1PY 0.02806 0.10655 -0.00219 0.03780 -0.01317 19 1PZ -0.00057 0.01495 -0.00397 0.14890 -0.11337 20 8 H 1S 0.02763 0.10993 0.02649 0.00901 -0.00930 21 9 C 1S 0.05196 0.35854 0.01636 -0.16231 0.36134 22 1PX -0.01963 -0.06177 -0.00806 -0.01089 0.05265 23 1PY 0.00818 0.05601 -0.01026 -0.02747 0.06886 24 1PZ 0.00953 0.05335 0.00312 0.05528 -0.03078 25 10 H 1S 0.01688 0.13861 0.00628 -0.06365 0.16933 26 11 H 1S 0.02106 0.13601 0.00916 -0.09985 0.16257 27 12 C 1S 0.05197 0.35854 -0.01637 -0.16232 0.36133 28 1PX -0.01963 -0.06176 0.00807 -0.01089 0.05266 29 1PY -0.00819 -0.05602 -0.01025 0.02745 -0.06886 30 1PZ 0.00953 0.05334 -0.00312 0.05528 -0.03079 31 13 H 1S 0.01688 0.13861 -0.00628 -0.06366 0.16933 32 14 H 1S 0.02106 0.13601 -0.00917 -0.09986 0.16256 33 15 C 1S 0.29773 0.08227 -0.15946 -0.34008 -0.26043 34 1PX -0.13708 0.09795 0.12178 -0.00284 0.00099 35 1PY -0.07175 -0.01742 -0.11267 0.07172 0.05843 36 1PZ 0.09574 -0.00357 -0.07639 0.05882 0.00781 37 16 H 1S 0.07465 0.05562 -0.06660 -0.15762 -0.09794 38 17 C 1S 0.29772 0.08228 0.15946 -0.34007 -0.26043 39 1PX -0.13708 0.09795 -0.12178 -0.00283 0.00100 40 1PY 0.07174 0.01742 -0.11267 -0.07173 -0.05843 41 1PZ 0.09574 -0.00356 0.07638 0.05881 0.00781 42 18 H 1S 0.07465 0.05562 0.06660 -0.15761 -0.09793 43 19 O 1S 0.46979 -0.14655 0.62343 0.04732 0.07252 44 1PX 0.06623 0.03277 0.06256 -0.16025 -0.15766 45 1PY 0.21022 -0.05235 0.08801 0.04660 0.05142 46 1PZ -0.02413 -0.00930 -0.02664 0.13809 0.10541 47 20 O 1S 0.46980 -0.14656 -0.62342 0.04734 0.07253 48 1PX 0.06625 0.03277 -0.06257 -0.16025 -0.15765 49 1PY -0.21022 0.05236 0.08799 -0.04662 -0.05143 50 1PZ -0.02415 -0.00930 0.02666 0.13809 0.10541 51 21 C 1S 0.32743 -0.12255 0.00001 0.32578 0.30502 52 1PX 0.15187 -0.02441 0.00001 -0.02602 -0.03262 53 1PY 0.00001 0.00000 -0.24857 0.00000 0.00000 54 1PZ -0.11809 0.03799 -0.00001 0.03216 0.00050 55 22 H 1S 0.09841 -0.04773 0.00000 0.15050 0.14913 56 23 H 1S 0.10656 -0.03309 0.00000 0.16310 0.12539 6 7 8 9 10 O O O O O Eigenvalues -- -0.94492 -0.86781 -0.80106 -0.78772 -0.76550 1 1 C 1S 0.22647 -0.04021 -0.13053 0.27366 -0.19909 2 1PX 0.03160 -0.01985 -0.01664 -0.02372 0.07300 3 1PY 0.16125 0.00340 -0.08820 0.18280 0.22226 4 1PZ -0.09484 -0.00558 0.01030 -0.01481 -0.21602 5 2 H 1S 0.10204 -0.01395 -0.07697 0.17634 -0.13886 6 3 C 1S 0.45039 -0.01733 -0.08679 0.05582 0.36695 7 1PX 0.02344 -0.03109 -0.02983 -0.18350 -0.01679 8 1PY 0.01793 -0.00424 0.00682 -0.00338 0.13521 9 1PZ 0.01944 -0.02972 -0.10396 0.23222 -0.02722 10 4 H 1S 0.21565 -0.00747 -0.02308 0.02652 0.25166 11 5 C 1S -0.22646 -0.04021 0.13053 -0.27366 -0.19910 12 1PX -0.03161 -0.01985 0.01665 0.02371 0.07301 13 1PY 0.16125 -0.00340 -0.08820 0.18280 -0.22223 14 1PZ 0.09486 -0.00558 -0.01030 0.01483 -0.21605 15 6 H 1S -0.10203 -0.01395 0.07698 -0.17633 -0.13886 16 7 C 1S -0.45039 -0.01733 0.08679 -0.05583 0.36695 17 1PX -0.02345 -0.03109 0.02984 0.18350 -0.01678 18 1PY 0.01794 0.00424 0.00681 -0.00334 -0.13521 19 1PZ -0.01943 -0.02972 0.10397 -0.23222 -0.02723 20 8 H 1S -0.21565 -0.00747 0.02309 -0.02653 0.25166 21 9 C 1S -0.24939 -0.05802 0.00994 0.35333 -0.14471 22 1PX 0.06396 -0.03202 0.00619 0.02916 -0.16662 23 1PY 0.14715 -0.00951 -0.00650 -0.19064 -0.15116 24 1PZ 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1PZ 0.00000 0.00000 0.00000 0.00000 1.71433 51 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 21 C 1S 1.12671 52 1PX 0.00000 0.96819 53 1PY 0.00000 0.00000 0.68782 54 1PZ 0.00000 0.00000 0.00000 1.00383 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.87190 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 56 23 H 1S 0.87367 Gross orbital populations: 1 1 1 C 1S 1.10352 2 1PX 1.05082 3 1PY 1.00039 4 1PZ 1.01974 5 2 H 1S 0.85669 6 3 C 1S 1.12079 7 1PX 0.95948 8 1PY 1.04873 9 1PZ 0.96766 10 4 H 1S 0.86794 11 5 C 1S 1.10352 12 1PX 1.05082 13 1PY 1.00040 14 1PZ 1.01973 15 6 H 1S 0.85669 16 7 C 1S 1.12079 17 1PX 0.95948 18 1PY 1.04872 19 1PZ 0.96767 20 8 H 1S 0.86794 21 9 C 1S 1.08631 22 1PX 1.07750 23 1PY 1.00093 24 1PZ 1.09981 25 10 H 1S 0.85782 26 11 H 1S 0.87074 27 12 C 1S 1.08631 28 1PX 1.07750 29 1PY 1.00094 30 1PZ 1.09980 31 13 H 1S 0.85782 32 14 H 1S 0.87074 33 15 C 1S 1.12965 34 1PX 0.88917 35 1PY 0.97599 36 1PZ 0.99905 37 16 H 1S 0.82533 38 17 C 1S 1.12965 39 1PX 0.88918 40 1PY 0.97597 41 1PZ 0.99906 42 18 H 1S 0.82533 43 19 O 1S 1.85724 44 1PX 1.45280 45 1PY 1.40151 46 1PZ 1.71433 47 20 O 1S 1.85724 48 1PX 1.45280 49 1PY 1.40150 50 1PZ 1.71433 51 21 C 1S 1.12671 52 1PX 0.96819 53 1PY 0.68782 54 1PZ 1.00383 55 22 H 1S 0.87190 56 23 H 1S 0.87367 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.174472 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.856688 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.096658 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.867941 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.174463 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856688 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.096660 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.867942 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.264554 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.857822 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.870737 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.264555 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.857822 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.870737 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.993868 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.825330 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.993853 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.825332 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.425880 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.425874 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 3.786552 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.871903 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.873671 Mulliken charges: 1 1 C -0.174472 2 H 0.143312 3 C -0.096658 4 H 0.132059 5 C -0.174463 6 H 0.143312 7 C -0.096660 8 H 0.132058 9 C -0.264554 10 H 0.142178 11 H 0.129263 12 C -0.264555 13 H 0.142178 14 H 0.129263 15 C 0.006132 16 H 0.174670 17 C 0.006147 18 H 0.174668 19 O -0.425880 20 O -0.425874 21 C 0.213448 22 H 0.128097 23 H 0.126329 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.031160 3 C 0.035402 5 C -0.031151 7 C 0.035399 9 C 0.006888 12 C 0.006887 15 C 0.180802 17 C 0.180815 19 O -0.425880 20 O -0.425874 21 C 0.467873 APT charges: 1 1 C -0.220556 2 H 0.156506 3 C -0.033795 4 H 0.123984 5 C -0.220550 6 H 0.156507 7 C -0.033806 8 H 0.123987 9 C -0.275288 10 H 0.137794 11 H 0.120273 12 C -0.275293 13 H 0.137795 14 H 0.120272 15 C 0.147582 16 H 0.159952 17 C 0.147593 18 H 0.159948 19 O -0.592455 20 O -0.592453 21 C 0.387588 22 H 0.104250 23 H 0.060217 Sum of APT charges = 0.00005 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.064049 3 C 0.090190 5 C -0.064043 7 C 0.090181 9 C -0.017221 12 C -0.017225 15 C 0.307534 17 C 0.307542 19 O -0.592455 20 O -0.592453 21 C 0.552055 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1533 Y= 0.0001 Z= -0.8205 Tot= 1.4153 N-N= 3.821422623924D+02 E-N=-6.880771054242D+02 KE=-3.752892658679D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.165560 -1.023685 2 O -1.086770 -1.118408 3 O -1.057415 -0.868342 4 O -0.964275 -0.969614 5 O -0.953676 -0.967476 6 O -0.944924 -0.984036 7 O -0.867808 -0.803185 8 O -0.801064 -0.735995 9 O -0.787716 -0.817658 10 O -0.765504 -0.794924 11 O -0.658266 -0.633347 12 O -0.634237 -0.606766 13 O -0.621556 -0.602763 14 O -0.602479 -0.640957 15 O -0.583670 -0.555584 16 O -0.567806 -0.543472 17 O -0.552639 -0.507343 18 O -0.528806 -0.499503 19 O -0.502933 -0.527583 20 O -0.499279 -0.493999 21 O -0.493851 -0.487798 22 O -0.486209 -0.342748 23 O -0.463798 -0.415811 24 O -0.461721 -0.470802 25 O -0.443939 -0.403948 26 O -0.429387 -0.448085 27 O -0.423917 -0.445393 28 O -0.388792 -0.382051 29 O -0.308446 -0.370855 30 O -0.298955 -0.302330 31 V 0.016328 -0.300421 32 V 0.017879 -0.285184 33 V 0.061142 -0.190745 34 V 0.083465 -0.151132 35 V 0.089343 -0.257394 36 V 0.113459 -0.133735 37 V 0.143964 -0.214547 38 V 0.148814 -0.227470 39 V 0.162428 -0.159871 40 V 0.168107 -0.154086 41 V 0.173745 -0.219008 42 V 0.184888 -0.270749 43 V 0.185583 -0.196646 44 V 0.188629 -0.267243 45 V 0.192294 -0.245692 46 V 0.199760 -0.226003 47 V 0.207497 -0.259822 48 V 0.208362 -0.240237 49 V 0.212162 -0.257050 50 V 0.217984 -0.270277 51 V 0.219138 -0.261651 52 V 0.227082 -0.263244 53 V 0.230032 -0.261826 54 V 0.236029 -0.243490 55 V 0.239532 -0.246723 56 V 0.241072 -0.215540 Total kinetic energy from orbitals=-3.752892658679D+01 Exact polarizability: 83.331 -0.001 86.560 2.899 0.000 76.886 Approx polarizability: 57.131 -0.002 83.074 0.863 0.000 68.595 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -936.0519 -2.2427 -1.3450 -0.0126 0.0789 0.7203 Low frequencies --- 3.0909 77.0804 127.1804 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 14.3978765 6.6537150 9.7253712 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -936.0519 77.0804 127.1804 Red. masses -- 6.6531 3.9372 4.6138 Frc consts -- 3.4346 0.0138 0.0440 IR Inten -- 0.6433 0.0855 0.2472 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.11 -0.06 0.09 0.12 -0.01 0.05 0.04 0.05 2 1 -0.20 -0.05 -0.08 0.16 0.19 -0.01 0.05 0.01 0.08 3 6 0.23 0.07 0.24 0.16 0.06 -0.01 0.20 0.10 0.16 4 1 0.03 0.02 0.00 0.26 0.07 -0.04 0.18 0.09 0.14 5 6 0.03 -0.11 -0.06 -0.09 0.12 0.01 -0.05 0.04 -0.05 6 1 -0.20 0.05 -0.08 -0.16 0.19 0.01 -0.05 0.01 -0.08 7 6 0.23 -0.07 0.24 -0.16 0.06 0.01 -0.20 0.10 -0.16 8 1 0.03 -0.02 0.00 -0.26 0.07 0.04 -0.18 0.09 -0.14 9 6 -0.01 0.00 0.00 -0.03 -0.08 0.08 -0.13 0.06 -0.12 10 1 0.03 0.02 -0.06 -0.09 -0.07 0.24 -0.17 -0.16 -0.20 11 1 -0.07 -0.01 0.01 0.09 -0.18 0.11 -0.22 0.23 -0.17 12 6 -0.01 0.00 0.00 0.03 -0.08 -0.08 0.13 0.06 0.12 13 1 0.03 -0.02 -0.06 0.09 -0.07 -0.24 0.17 -0.16 0.20 14 1 -0.07 0.01 0.01 -0.09 -0.18 -0.11 0.22 0.23 0.17 15 6 -0.24 -0.13 -0.22 -0.05 0.07 0.05 -0.04 -0.12 -0.08 16 1 0.28 0.13 0.30 -0.08 0.18 0.15 0.16 -0.12 0.03 17 6 -0.24 0.13 -0.22 0.05 0.07 -0.05 0.04 -0.12 0.08 18 1 0.28 -0.13 0.30 0.08 0.18 -0.15 -0.16 -0.12 -0.03 19 8 0.00 -0.01 0.01 0.03 -0.06 -0.16 -0.01 -0.06 0.11 20 8 0.00 0.01 0.01 -0.03 -0.06 0.16 0.01 -0.06 -0.11 21 6 -0.02 0.00 0.01 0.00 -0.17 0.00 0.00 -0.02 0.00 22 1 -0.02 0.00 0.01 0.00 -0.15 0.00 0.00 -0.04 0.00 23 1 0.00 0.00 0.01 0.00 -0.30 0.00 0.00 0.11 0.00 4 5 6 A A A Frequencies -- 158.6442 182.4372 203.9814 Red. masses -- 2.9487 2.2858 3.5200 Frc consts -- 0.0437 0.0448 0.0863 IR Inten -- 3.2255 0.0945 7.8004 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 0.00 -0.06 -0.05 0.07 -0.04 0.13 0.00 0.12 2 1 -0.20 0.00 -0.10 -0.12 0.09 -0.09 0.25 0.00 0.19 3 6 -0.05 0.00 -0.03 -0.05 0.01 -0.08 -0.01 0.00 0.07 4 1 -0.05 0.00 -0.05 -0.07 0.00 -0.15 -0.04 -0.01 0.09 5 6 -0.14 0.00 -0.06 0.05 0.07 0.04 0.13 0.00 0.12 6 1 -0.20 0.00 -0.10 0.12 0.09 0.09 0.25 0.00 0.19 7 6 -0.05 0.00 -0.03 0.05 0.01 0.08 -0.01 0.00 0.07 8 1 -0.05 0.00 -0.05 0.07 0.00 0.15 -0.04 0.01 0.09 9 6 0.01 0.00 0.05 -0.09 -0.01 -0.10 -0.08 0.00 -0.02 10 1 -0.02 0.00 0.13 -0.03 -0.17 -0.40 -0.05 0.00 -0.10 11 1 0.09 0.00 0.05 -0.39 0.13 -0.14 -0.17 0.00 -0.02 12 6 0.01 0.00 0.05 0.09 -0.01 0.10 -0.08 0.00 -0.02 13 1 -0.02 0.00 0.13 0.03 -0.17 0.40 -0.05 0.00 -0.10 14 1 0.09 0.00 0.05 0.39 0.13 0.14 -0.17 0.00 -0.02 15 6 -0.01 0.00 -0.09 0.04 -0.02 0.03 0.02 0.00 0.00 16 1 -0.04 0.00 -0.10 -0.02 -0.04 -0.01 0.08 0.00 0.02 17 6 -0.01 0.00 -0.09 -0.04 -0.02 -0.03 0.02 0.00 0.00 18 1 -0.04 0.00 -0.10 0.02 -0.04 0.01 0.08 0.00 0.02 19 8 0.05 0.01 0.00 -0.07 -0.02 -0.10 -0.10 0.01 -0.19 20 8 0.05 -0.01 0.00 0.07 -0.02 0.10 -0.10 -0.01 -0.19 21 6 0.22 0.00 0.21 0.00 -0.03 0.00 0.11 0.00 0.08 22 1 0.12 0.00 0.54 0.00 0.06 0.00 -0.01 0.00 0.47 23 1 0.56 0.00 0.16 0.00 -0.13 0.00 0.52 0.00 0.02 7 8 9 A A A Frequencies -- 224.7462 256.3851 359.3581 Red. masses -- 4.4993 4.4622 2.9002 Frc consts -- 0.1339 0.1728 0.2207 IR Inten -- 0.0085 6.4273 2.7749 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.02 0.04 0.00 -0.09 0.15 0.00 0.05 2 1 0.05 -0.01 0.05 -0.01 0.00 -0.12 0.32 0.00 0.15 3 6 0.01 0.04 0.04 0.08 -0.01 -0.08 -0.11 -0.02 -0.06 4 1 -0.06 0.04 0.06 0.08 -0.01 -0.12 -0.27 -0.05 -0.14 5 6 -0.02 0.00 -0.02 0.04 0.00 -0.09 0.15 0.00 0.05 6 1 -0.05 -0.01 -0.05 -0.01 0.00 -0.12 0.32 0.00 0.15 7 6 -0.01 0.04 -0.04 0.08 0.01 -0.08 -0.11 0.02 -0.06 8 1 0.06 0.04 -0.06 0.08 0.01 -0.12 -0.27 0.05 -0.14 9 6 0.06 0.11 0.08 0.22 0.00 0.08 0.01 0.00 0.10 10 1 0.03 0.24 0.29 0.15 0.00 0.26 -0.06 0.01 0.30 11 1 0.28 0.01 0.10 0.39 0.00 0.08 0.21 -0.01 0.09 12 6 -0.06 0.11 -0.08 0.22 0.00 0.08 0.01 0.00 0.10 13 1 -0.03 0.24 -0.29 0.15 0.00 0.26 -0.06 -0.01 0.30 14 1 -0.28 0.01 -0.10 0.39 0.00 0.08 0.21 0.01 0.09 15 6 0.07 -0.17 -0.01 -0.08 0.00 0.09 -0.10 -0.01 -0.15 16 1 0.13 -0.24 -0.05 -0.06 -0.01 0.09 -0.12 0.01 -0.14 17 6 -0.07 -0.17 0.01 -0.08 0.00 0.09 -0.10 0.01 -0.15 18 1 -0.13 -0.24 0.05 -0.06 0.01 0.09 -0.12 -0.01 -0.14 19 8 -0.24 -0.02 -0.12 -0.19 0.01 -0.06 0.03 -0.01 0.04 20 8 0.24 -0.02 0.12 -0.19 -0.01 -0.06 0.03 0.01 0.04 21 6 0.00 0.06 0.00 -0.10 0.00 0.09 -0.01 0.00 -0.02 22 1 0.00 0.30 0.00 -0.16 0.00 0.29 0.02 0.00 -0.10 23 1 0.00 -0.07 0.00 0.11 0.00 0.06 -0.08 0.00 -0.01 10 11 12 A A A Frequencies -- 456.2472 527.1994 535.0163 Red. masses -- 2.5007 5.0149 4.4469 Frc consts -- 0.3067 0.8212 0.7500 IR Inten -- 0.5445 1.2010 1.6802 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 0.02 0.08 -0.02 0.14 0.17 -0.13 0.11 0.06 2 1 0.56 0.08 0.25 0.12 0.04 0.30 -0.28 0.02 0.01 3 6 -0.07 -0.02 -0.05 -0.11 0.03 0.11 0.00 0.05 0.08 4 1 -0.07 -0.01 -0.02 -0.06 0.01 -0.08 0.17 0.07 0.05 5 6 -0.19 0.02 -0.08 0.02 0.14 -0.17 0.13 0.11 -0.06 6 1 -0.56 0.08 -0.25 -0.12 0.04 -0.30 0.28 0.02 -0.01 7 6 0.07 -0.02 0.05 0.11 0.03 -0.11 0.00 0.05 -0.08 8 1 0.07 -0.01 0.02 0.06 0.01 0.08 -0.17 0.07 -0.05 9 6 0.00 0.03 -0.01 0.16 -0.18 -0.12 0.06 -0.09 -0.04 10 1 0.05 0.02 -0.14 0.19 -0.14 -0.17 0.02 -0.06 0.09 11 1 -0.12 0.05 -0.01 0.19 -0.13 -0.14 0.20 -0.11 -0.03 12 6 0.00 0.03 0.01 -0.16 -0.18 0.12 -0.06 -0.09 0.04 13 1 -0.05 0.02 0.14 -0.19 -0.14 0.17 -0.02 -0.06 -0.09 14 1 0.12 0.05 0.01 -0.19 -0.13 0.14 -0.20 -0.11 0.03 15 6 0.09 -0.01 0.08 -0.12 -0.01 -0.13 0.21 -0.01 0.23 16 1 0.02 -0.03 0.01 -0.14 -0.05 -0.16 0.28 0.05 0.29 17 6 -0.09 -0.01 -0.08 0.12 -0.01 0.13 -0.21 -0.01 -0.23 18 1 -0.02 -0.03 -0.01 0.14 -0.05 0.16 -0.28 0.05 -0.29 19 8 0.02 -0.02 0.03 -0.02 0.03 -0.05 0.01 -0.05 0.08 20 8 -0.02 -0.02 -0.03 0.02 0.03 0.05 -0.01 -0.05 -0.08 21 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 22 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.04 0.00 23 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 13 14 15 A A A Frequencies -- 569.9065 695.6782 769.0886 Red. masses -- 5.8601 6.8216 1.2592 Frc consts -- 1.1214 1.9451 0.4388 IR Inten -- 3.3534 0.4103 16.3217 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.03 -0.20 0.00 0.00 0.00 0.00 -0.01 -0.01 2 1 0.10 -0.19 -0.05 0.03 -0.01 0.02 0.08 -0.02 0.04 3 6 -0.04 0.34 -0.02 0.00 0.02 0.01 0.00 0.04 0.00 4 1 -0.03 0.33 0.03 0.04 0.03 0.05 0.05 0.04 0.02 5 6 0.10 -0.03 -0.20 0.00 0.00 0.00 0.00 0.01 -0.01 6 1 0.10 0.19 -0.05 0.03 0.01 0.02 0.08 0.02 0.04 7 6 -0.04 -0.34 -0.02 0.00 -0.02 0.01 0.00 -0.04 0.00 8 1 -0.03 -0.33 0.03 0.04 -0.03 0.05 0.05 -0.04 0.02 9 6 -0.15 -0.04 0.12 -0.01 0.00 0.01 0.05 0.00 0.08 10 1 -0.13 0.12 0.23 0.00 0.00 -0.02 0.10 -0.25 -0.35 11 1 0.07 0.04 0.08 -0.03 0.01 0.00 -0.36 0.26 -0.02 12 6 -0.15 0.04 0.12 -0.01 0.00 0.01 0.05 0.00 0.08 13 1 -0.13 -0.12 0.23 0.00 0.00 -0.02 0.10 0.25 -0.35 14 1 0.07 -0.04 0.08 -0.03 -0.01 0.00 -0.36 -0.26 -0.02 15 6 0.06 0.00 0.09 0.14 -0.03 -0.13 -0.01 0.02 -0.02 16 1 0.12 -0.02 0.10 -0.16 0.32 0.08 -0.20 -0.07 -0.20 17 6 0.06 0.00 0.09 0.14 0.03 -0.13 -0.01 -0.02 -0.02 18 1 0.12 0.02 0.10 -0.16 -0.32 0.08 -0.20 0.07 -0.20 19 8 0.01 0.00 -0.01 0.00 0.37 0.00 -0.01 -0.01 0.00 20 8 0.01 0.00 -0.01 0.00 -0.37 0.00 -0.01 0.01 0.00 21 6 0.01 0.00 -0.01 -0.22 0.00 0.18 0.00 0.00 0.00 22 1 0.01 0.00 0.00 -0.22 0.00 0.12 0.00 0.00 0.00 23 1 0.02 0.00 -0.01 -0.43 0.00 0.22 0.00 0.00 0.00 16 17 18 A A A Frequencies -- 778.1717 788.6994 824.0818 Red. masses -- 5.5401 1.1473 2.2539 Frc consts -- 1.9766 0.4205 0.9018 IR Inten -- 1.1532 50.1241 16.0467 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 -0.06 -0.06 -0.01 -0.01 0.02 -0.06 -0.12 2 1 0.10 -0.04 0.01 0.40 0.06 0.20 0.19 -0.02 -0.03 3 6 -0.04 0.07 -0.02 0.02 0.02 0.01 -0.03 0.11 -0.03 4 1 0.27 0.13 0.23 0.40 0.09 0.25 0.22 0.16 0.19 5 6 0.00 -0.04 0.06 -0.06 0.01 -0.01 -0.02 -0.06 0.12 6 1 -0.10 -0.04 -0.01 0.40 -0.06 0.20 -0.19 -0.02 0.03 7 6 0.04 0.07 0.02 0.02 -0.02 0.01 0.03 0.11 0.03 8 1 -0.27 0.13 -0.23 0.40 -0.09 0.25 -0.22 0.16 -0.19 9 6 0.05 -0.03 0.00 0.00 0.01 -0.02 0.09 -0.04 -0.01 10 1 0.09 -0.03 -0.11 -0.01 0.08 0.10 0.15 -0.05 -0.22 11 1 -0.05 -0.04 0.00 0.11 -0.07 0.01 -0.11 -0.05 0.00 12 6 -0.05 -0.03 0.00 0.00 -0.01 -0.02 -0.09 -0.04 0.01 13 1 -0.09 -0.03 0.11 -0.01 -0.08 0.10 -0.15 -0.05 0.22 14 1 0.05 -0.04 0.00 0.11 0.07 0.01 0.11 -0.05 0.00 15 6 0.11 0.25 -0.17 -0.02 0.02 -0.03 -0.08 -0.07 0.04 16 1 0.16 0.26 -0.13 -0.11 -0.01 -0.10 0.26 0.10 0.36 17 6 -0.11 0.25 0.17 -0.02 -0.02 -0.03 0.08 -0.07 -0.04 18 1 -0.16 0.26 0.13 -0.11 0.01 -0.10 -0.26 0.10 -0.36 19 8 -0.16 -0.14 0.09 0.00 -0.01 0.01 0.01 0.03 -0.01 20 8 0.16 -0.14 -0.09 0.00 0.01 0.01 -0.01 0.03 0.01 21 6 0.00 -0.17 0.00 0.00 0.00 0.00 0.00 0.03 0.00 22 1 0.00 0.17 0.00 0.00 0.00 -0.01 0.00 0.02 0.00 23 1 0.00 0.05 0.00 0.00 0.00 0.00 0.00 0.03 0.00 19 20 21 A A A Frequencies -- 860.8211 862.1469 931.7567 Red. masses -- 1.3660 1.1624 1.6622 Frc consts -- 0.5964 0.5091 0.8502 IR Inten -- 18.4848 13.9864 1.7902 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 0.04 -0.05 0.01 -0.04 0.11 -0.04 -0.03 2 1 -0.01 0.06 0.02 0.35 0.05 0.15 -0.26 -0.07 -0.21 3 6 -0.01 -0.07 -0.01 -0.03 -0.02 -0.02 0.01 0.08 0.01 4 1 -0.18 -0.11 -0.14 -0.10 -0.04 -0.10 -0.49 -0.03 -0.27 5 6 0.01 0.04 -0.04 -0.05 -0.01 -0.04 -0.11 -0.04 0.03 6 1 0.02 0.05 -0.02 0.35 -0.05 0.15 0.26 -0.07 0.21 7 6 0.01 -0.07 0.01 -0.03 0.02 -0.02 -0.01 0.08 -0.01 8 1 0.18 -0.11 0.14 -0.10 0.04 -0.11 0.49 -0.03 0.27 9 6 -0.02 0.02 0.01 0.02 0.01 0.02 0.02 -0.03 -0.06 10 1 -0.01 0.05 0.03 -0.01 -0.14 -0.08 -0.04 -0.06 0.08 11 1 -0.02 0.02 0.02 -0.08 0.11 -0.03 0.16 -0.07 -0.05 12 6 0.02 0.02 -0.01 0.02 -0.01 0.02 -0.02 -0.03 0.06 13 1 0.01 0.06 -0.03 -0.01 0.14 -0.08 0.04 -0.06 -0.08 14 1 0.02 0.02 -0.02 -0.08 -0.11 -0.03 -0.16 -0.07 0.05 15 6 -0.06 0.01 -0.02 0.00 -0.02 0.01 0.01 0.02 0.01 16 1 0.40 0.26 0.43 0.35 0.16 0.36 0.04 0.01 0.02 17 6 0.06 0.01 0.02 0.00 0.02 0.01 -0.01 0.02 -0.01 18 1 -0.40 0.26 -0.43 0.35 -0.16 0.36 -0.04 0.01 -0.02 19 8 -0.03 -0.01 0.02 0.01 0.00 0.00 -0.01 0.00 0.01 20 8 0.03 -0.01 -0.02 0.01 0.00 0.00 0.01 0.00 -0.01 21 6 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 22 1 0.00 0.06 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 23 1 0.00 0.04 0.00 0.01 0.00 0.00 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 945.5590 958.4775 970.0104 Red. masses -- 1.4368 1.4857 2.0522 Frc consts -- 0.7569 0.8042 1.1377 IR Inten -- 0.0781 0.0000 56.4924 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.01 -0.01 0.10 0.02 0.06 0.00 0.00 0.01 2 1 -0.24 -0.01 -0.18 -0.50 -0.01 -0.25 -0.01 0.00 0.00 3 6 -0.03 -0.06 -0.05 0.00 -0.04 -0.01 0.00 0.00 0.00 4 1 0.46 0.05 0.22 0.22 0.02 0.16 0.03 0.01 0.03 5 6 0.06 0.01 -0.01 -0.10 0.02 -0.06 0.00 0.00 -0.01 6 1 -0.24 0.01 -0.18 0.50 -0.01 0.25 0.01 0.00 0.00 7 6 -0.03 0.06 -0.05 0.00 -0.04 0.01 0.00 0.00 0.00 8 1 0.46 -0.05 0.22 -0.22 0.02 -0.16 -0.03 0.01 -0.03 9 6 -0.04 0.06 0.05 0.05 0.01 0.05 0.00 0.00 0.01 10 1 -0.08 -0.08 0.03 0.14 0.04 -0.20 0.02 0.01 -0.02 11 1 -0.05 0.16 0.00 -0.18 0.05 0.03 -0.04 -0.01 0.02 12 6 -0.04 -0.06 0.05 -0.05 0.01 -0.05 0.00 0.00 -0.01 13 1 -0.08 0.08 0.03 -0.14 0.04 0.20 -0.02 0.01 0.02 14 1 -0.05 -0.16 0.00 0.18 0.05 -0.03 0.04 -0.01 -0.02 15 6 -0.01 0.01 -0.02 -0.01 -0.01 0.00 0.04 -0.01 -0.02 16 1 0.12 0.17 0.20 -0.02 0.01 0.01 0.39 -0.30 -0.14 17 6 -0.01 -0.01 -0.02 0.01 -0.01 0.00 -0.04 -0.01 0.02 18 1 0.12 -0.17 0.20 0.02 0.01 -0.01 -0.39 -0.30 0.14 19 8 -0.01 -0.01 0.01 0.00 -0.01 0.00 -0.01 0.12 0.00 20 8 -0.01 0.01 0.01 0.00 -0.01 0.00 0.01 0.12 0.00 21 6 0.02 0.00 -0.01 0.00 0.02 0.00 0.00 -0.22 0.00 22 1 0.01 0.00 0.00 0.00 0.01 0.00 0.00 -0.63 0.00 23 1 0.01 0.00 -0.01 0.00 0.01 0.00 0.00 0.04 0.00 25 26 27 A A A Frequencies -- 992.4023 997.4096 1006.3336 Red. masses -- 1.4932 2.3956 1.6744 Frc consts -- 0.8665 1.4041 0.9990 IR Inten -- 0.7628 4.0099 0.6906 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.02 -0.04 -0.05 -0.01 0.03 2 1 -0.02 -0.01 0.01 0.17 0.13 -0.03 0.01 -0.18 0.17 3 6 -0.01 0.01 0.00 0.10 -0.07 -0.02 0.03 0.06 0.05 4 1 -0.01 0.01 0.05 0.03 -0.13 -0.44 -0.33 -0.02 -0.13 5 6 0.00 0.00 0.00 -0.01 -0.02 -0.04 0.05 -0.01 -0.03 6 1 -0.02 0.01 0.01 0.17 -0.13 -0.03 -0.02 -0.18 -0.17 7 6 -0.01 -0.01 0.00 0.10 0.07 -0.02 -0.03 0.06 -0.05 8 1 -0.01 -0.01 0.05 0.03 0.13 -0.44 0.33 -0.02 0.13 9 6 0.01 -0.02 -0.01 -0.11 0.15 0.08 0.01 -0.01 0.14 10 1 0.01 -0.02 -0.01 -0.04 0.22 0.06 0.08 -0.12 -0.20 11 1 0.01 -0.02 -0.01 -0.08 0.12 0.06 -0.42 -0.12 0.16 12 6 0.01 0.02 -0.01 -0.11 -0.15 0.08 -0.01 -0.01 -0.14 13 1 0.01 0.02 -0.01 -0.04 -0.22 0.06 -0.08 -0.12 0.20 14 1 0.01 0.02 -0.01 -0.07 -0.12 0.06 0.42 -0.12 -0.16 15 6 0.02 0.00 -0.01 0.01 -0.02 0.04 0.02 0.01 0.00 16 1 -0.02 0.07 0.04 -0.08 -0.20 -0.18 -0.01 -0.01 -0.03 17 6 0.02 0.00 -0.01 0.01 0.02 0.04 -0.02 0.01 0.00 18 1 -0.02 -0.07 0.04 -0.08 0.20 -0.18 0.01 -0.01 0.03 19 8 0.02 0.00 0.05 0.03 0.02 -0.01 0.01 -0.01 0.00 20 8 0.02 0.00 0.05 0.03 -0.02 -0.01 -0.01 -0.01 0.00 21 6 -0.12 0.00 -0.14 -0.05 0.00 -0.01 0.00 0.01 0.00 22 1 -0.31 0.00 0.64 -0.08 0.00 0.14 0.00 0.04 0.00 23 1 0.63 0.00 -0.19 0.12 0.00 -0.03 0.00 -0.05 0.00 28 29 30 A A A Frequencies -- 1036.7805 1043.7064 1049.3962 Red. masses -- 1.1222 1.7906 2.1143 Frc consts -- 0.7107 1.1492 1.3718 IR Inten -- 4.8444 35.4775 12.8414 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.03 0.01 -0.06 2 1 -0.01 0.00 0.00 -0.04 -0.02 -0.01 0.19 0.29 -0.13 3 6 -0.01 0.00 0.00 -0.03 0.00 0.00 0.13 -0.08 0.03 4 1 0.03 0.01 0.03 0.09 0.03 0.11 -0.14 -0.12 -0.19 5 6 0.00 0.00 0.00 0.01 0.00 0.00 0.03 0.01 0.06 6 1 0.01 0.00 0.00 -0.04 0.02 -0.01 -0.19 0.29 0.13 7 6 0.01 0.00 0.00 -0.03 0.00 0.00 -0.13 -0.08 -0.03 8 1 -0.03 0.01 -0.03 0.09 -0.03 0.11 0.14 -0.12 0.19 9 6 -0.01 0.00 0.00 0.01 -0.01 -0.01 0.13 0.01 -0.01 10 1 -0.01 0.00 0.02 -0.04 -0.11 0.01 0.22 0.11 -0.25 11 1 0.01 -0.01 0.00 0.02 0.04 -0.03 0.01 0.27 -0.10 12 6 0.01 0.00 0.00 0.01 0.01 -0.01 -0.13 0.01 0.01 13 1 0.01 0.00 -0.02 -0.04 0.11 0.01 -0.22 0.11 0.25 14 1 -0.01 -0.01 0.00 0.02 -0.04 -0.03 -0.01 0.27 0.10 15 6 0.02 0.00 -0.03 0.00 -0.03 -0.01 0.00 0.02 0.04 16 1 0.17 -0.09 -0.04 0.41 -0.42 -0.21 -0.11 -0.04 -0.08 17 6 -0.02 0.00 0.03 0.00 0.03 -0.01 0.00 0.02 -0.04 18 1 -0.17 -0.09 0.04 0.41 0.42 -0.21 0.11 -0.04 0.08 19 8 0.04 0.02 0.01 0.05 -0.05 -0.03 -0.02 0.01 0.03 20 8 -0.04 0.02 -0.01 0.05 0.05 -0.03 0.02 0.01 -0.03 21 6 0.00 -0.02 0.00 -0.18 0.00 0.14 0.00 -0.05 0.00 22 1 0.00 0.56 0.00 -0.15 0.00 0.15 0.00 0.14 0.00 23 1 0.00 -0.77 0.00 -0.13 0.00 0.11 0.00 -0.10 0.00 31 32 33 A A A Frequencies -- 1064.7068 1091.6383 1111.7226 Red. masses -- 3.9903 2.7108 1.7734 Frc consts -- 2.6651 1.9033 1.2914 IR Inten -- 0.2490 21.4351 15.6140 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.03 0.00 -0.03 -0.02 0.02 -0.07 -0.08 2 1 -0.08 -0.14 0.08 0.04 0.01 -0.03 0.07 -0.02 -0.08 3 6 -0.04 0.02 -0.01 0.03 -0.01 -0.01 0.01 -0.08 -0.01 4 1 0.06 0.03 0.02 -0.13 -0.03 0.02 -0.15 -0.06 0.37 5 6 -0.01 0.00 -0.03 0.00 0.03 -0.02 0.02 0.07 -0.08 6 1 0.08 -0.14 -0.08 0.04 -0.01 -0.03 0.07 0.02 -0.08 7 6 0.04 0.02 0.01 0.03 0.01 -0.01 0.01 0.08 -0.01 8 1 -0.06 0.03 -0.02 -0.13 0.03 0.02 -0.15 0.06 0.37 9 6 -0.05 0.00 0.02 -0.02 0.00 0.04 -0.02 -0.06 0.06 10 1 -0.08 -0.07 0.07 0.18 0.34 -0.13 0.12 0.20 -0.07 11 1 -0.03 -0.08 0.04 -0.15 -0.21 0.12 -0.26 -0.34 0.17 12 6 0.05 0.00 -0.02 -0.02 0.00 0.04 -0.02 0.06 0.06 13 1 0.08 -0.07 -0.07 0.18 -0.34 -0.13 0.12 -0.20 -0.07 14 1 0.03 -0.08 -0.04 -0.15 0.21 0.12 -0.26 0.34 0.17 15 6 -0.18 0.02 0.18 0.13 0.03 -0.11 -0.06 -0.01 0.04 16 1 -0.38 -0.09 -0.09 -0.04 0.34 0.11 0.09 -0.13 -0.01 17 6 0.18 0.02 -0.18 0.13 -0.03 -0.11 -0.06 0.01 0.04 18 1 0.38 -0.09 0.09 -0.04 -0.34 0.11 0.09 0.13 -0.01 19 8 -0.13 0.05 0.11 -0.06 -0.14 0.02 0.03 0.05 -0.01 20 8 0.13 0.05 -0.11 -0.06 0.14 0.02 0.03 -0.05 -0.01 21 6 0.00 -0.21 0.00 -0.10 0.00 0.10 0.02 0.00 -0.02 22 1 0.00 0.56 0.00 -0.09 0.00 0.10 0.02 0.00 -0.03 23 1 0.00 -0.03 0.00 -0.22 0.00 0.10 0.07 0.00 -0.03 34 35 36 A A A Frequencies -- 1140.6979 1141.6784 1167.4068 Red. masses -- 1.3702 1.1135 2.5706 Frc consts -- 1.0505 0.8551 2.0641 IR Inten -- 4.6105 1.6780 184.5506 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 0.04 0.00 0.00 0.00 0.00 0.02 0.01 2 1 -0.08 -0.11 0.09 0.00 -0.01 0.01 -0.01 0.06 -0.03 3 6 -0.07 0.05 -0.02 0.02 0.00 0.01 -0.01 0.01 -0.01 4 1 0.25 0.06 -0.26 0.05 -0.01 -0.08 0.06 0.01 -0.07 5 6 0.00 -0.04 0.04 0.00 0.00 0.00 0.00 -0.02 0.01 6 1 -0.08 0.11 0.09 0.00 -0.01 -0.01 -0.01 -0.06 -0.03 7 6 -0.07 -0.05 -0.02 -0.02 0.00 -0.01 -0.01 -0.01 -0.01 8 1 0.25 -0.06 -0.26 -0.05 -0.01 0.08 0.06 -0.01 -0.07 9 6 0.05 0.04 0.00 -0.03 0.00 -0.06 0.01 -0.02 0.00 10 1 0.23 0.33 -0.21 0.18 0.50 -0.11 0.00 0.00 0.03 11 1 -0.13 -0.26 0.11 -0.09 -0.41 0.11 -0.05 -0.06 0.02 12 6 0.05 -0.04 0.00 0.03 0.00 0.06 0.01 0.02 0.00 13 1 0.23 -0.33 -0.21 -0.18 0.50 0.11 0.00 0.00 0.03 14 1 -0.13 0.26 0.11 0.09 -0.42 -0.11 -0.05 0.06 0.02 15 6 -0.03 0.00 0.00 0.00 0.00 0.00 -0.08 0.01 0.07 16 1 0.15 -0.06 0.03 -0.01 -0.01 -0.02 -0.47 0.38 0.22 17 6 -0.03 0.00 0.00 0.00 0.00 0.00 -0.08 -0.01 0.07 18 1 0.15 0.06 0.03 0.01 -0.01 0.02 -0.47 -0.38 0.22 19 8 0.01 0.02 0.00 0.00 0.00 0.00 0.14 -0.04 -0.11 20 8 0.01 -0.02 0.00 0.00 0.00 0.00 0.14 0.04 -0.11 21 6 0.01 0.00 -0.01 0.00 0.00 0.00 -0.13 0.00 0.10 22 1 0.01 0.00 -0.01 0.00 0.01 0.00 -0.03 0.00 -0.07 23 1 0.03 0.00 -0.01 0.00 0.01 0.00 0.07 0.00 0.04 37 38 39 A A A Frequencies -- 1173.5365 1190.3390 1192.2790 Red. masses -- 1.2154 1.0331 1.3284 Frc consts -- 0.9862 0.8624 1.1126 IR Inten -- 4.0089 0.0073 3.4725 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 0.05 -0.01 0.01 0.00 0.00 0.00 0.00 2 1 0.07 0.61 -0.30 0.05 0.31 -0.16 -0.01 -0.06 0.03 3 6 0.00 0.03 -0.03 -0.01 -0.01 0.02 0.00 0.01 0.00 4 1 0.04 0.04 -0.02 -0.30 0.00 0.49 0.03 0.01 -0.05 5 6 0.00 -0.04 0.05 0.01 0.01 0.00 0.00 0.00 0.00 6 1 0.07 -0.61 -0.30 -0.05 0.31 0.16 0.01 -0.06 -0.03 7 6 0.00 -0.03 -0.03 0.01 -0.01 -0.02 0.00 0.01 0.00 8 1 0.04 -0.04 -0.02 0.30 0.00 -0.49 -0.03 0.01 0.05 9 6 -0.01 -0.06 0.02 -0.02 -0.01 0.00 0.00 0.00 0.00 10 1 0.05 0.05 -0.05 -0.03 -0.06 -0.01 0.01 0.01 -0.01 11 1 0.00 -0.01 0.00 -0.03 -0.18 0.06 0.01 0.00 0.00 12 6 -0.01 0.06 0.02 0.02 -0.01 0.00 0.00 0.00 0.00 13 1 0.05 -0.05 -0.05 0.03 -0.06 0.01 -0.01 0.01 0.01 14 1 0.00 0.01 0.00 0.03 -0.18 -0.06 -0.01 0.00 0.00 15 6 -0.01 0.00 0.00 0.00 -0.01 0.00 0.05 -0.06 -0.04 16 1 0.07 -0.03 0.00 -0.06 0.03 0.01 -0.37 0.39 0.20 17 6 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.05 -0.06 0.04 18 1 0.07 0.03 0.00 0.06 0.03 -0.01 0.37 0.39 -0.20 19 8 -0.01 0.01 0.01 0.00 0.01 0.00 -0.03 0.05 0.03 20 8 -0.01 -0.01 0.01 0.00 0.01 0.00 0.03 0.05 -0.03 21 6 0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 -0.04 0.00 22 1 0.01 0.00 -0.01 0.00 -0.02 0.00 0.00 -0.35 0.00 23 1 0.01 0.00 0.00 0.00 -0.03 0.00 0.00 -0.42 0.00 40 41 42 A A A Frequencies -- 1201.4221 1269.9908 1276.9475 Red. masses -- 1.1077 1.1119 1.5412 Frc consts -- 0.9421 1.0567 1.4807 IR Inten -- 1.8902 15.8609 4.4398 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.02 0.00 0.00 0.00 0.01 0.00 -0.01 2 1 -0.02 -0.01 0.01 0.00 0.00 0.00 0.02 0.15 -0.10 3 6 0.00 0.02 -0.01 0.00 -0.01 0.00 -0.02 0.03 0.02 4 1 -0.19 0.01 0.24 0.04 -0.01 -0.06 -0.18 0.02 0.20 5 6 -0.01 0.02 0.02 0.00 0.00 0.00 0.01 0.00 -0.01 6 1 -0.02 0.01 0.01 0.00 0.00 0.00 0.02 -0.15 -0.10 7 6 0.00 -0.02 -0.01 0.00 -0.01 0.00 -0.02 -0.03 0.02 8 1 -0.19 -0.01 0.24 -0.04 -0.01 0.06 -0.18 -0.02 0.20 9 6 0.00 0.04 0.00 -0.04 0.04 0.04 0.01 0.15 0.00 10 1 0.19 0.34 -0.17 0.07 -0.21 -0.44 -0.02 -0.30 -0.28 11 1 0.23 0.37 -0.14 0.46 -0.18 0.07 0.24 -0.34 0.14 12 6 0.00 -0.04 0.00 0.04 0.04 -0.04 0.01 -0.15 0.00 13 1 0.19 -0.34 -0.17 -0.07 -0.21 0.44 -0.02 0.30 -0.27 14 1 0.23 -0.37 -0.14 -0.46 -0.18 -0.07 0.24 0.34 0.14 15 6 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.04 0.00 0.03 0.02 -0.01 0.00 -0.04 0.01 0.00 17 6 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.04 0.00 0.03 -0.02 -0.01 0.00 -0.04 -0.01 0.00 19 8 0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 22 1 0.00 0.00 -0.02 0.00 0.00 0.00 0.02 0.00 -0.09 23 1 0.03 0.00 0.00 0.00 0.00 0.00 0.09 0.00 -0.01 43 44 45 A A A Frequencies -- 1285.3402 1287.3932 1301.8299 Red. masses -- 1.4488 1.1223 1.5250 Frc consts -- 1.4102 1.0959 1.5227 IR Inten -- 39.2069 2.5292 9.8491 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.03 -0.01 2 1 -0.02 -0.13 0.08 0.01 0.02 -0.01 -0.03 -0.19 0.11 3 6 0.03 -0.03 -0.02 0.00 0.00 0.00 0.03 -0.01 -0.03 4 1 0.15 -0.02 -0.17 -0.02 0.00 0.03 -0.08 0.00 0.14 5 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.03 0.01 6 1 -0.02 0.13 0.08 0.01 -0.02 -0.01 0.03 -0.19 -0.11 7 6 0.03 0.03 -0.02 0.00 0.00 0.00 -0.03 -0.01 0.03 8 1 0.15 0.02 -0.17 -0.02 0.00 0.03 0.08 0.00 -0.14 9 6 -0.08 -0.09 0.05 0.00 0.01 0.00 0.00 -0.01 0.00 10 1 0.09 -0.15 -0.40 0.00 -0.02 -0.03 0.04 0.06 -0.04 11 1 0.45 -0.09 0.01 0.02 -0.02 0.01 0.06 0.06 -0.03 12 6 -0.08 0.09 0.05 0.00 -0.01 0.00 0.00 -0.01 0.00 13 1 0.09 0.15 -0.40 0.00 0.02 -0.03 -0.04 0.06 0.04 14 1 0.45 0.09 0.01 0.02 0.02 0.01 -0.06 0.06 0.03 15 6 0.00 0.00 0.00 -0.02 0.00 0.01 0.06 -0.05 -0.04 16 1 0.01 0.00 0.01 -0.04 0.02 0.02 -0.11 0.13 0.08 17 6 0.00 0.00 0.00 -0.02 0.00 0.01 -0.06 -0.05 0.04 18 1 0.01 0.00 0.01 -0.04 -0.02 0.02 0.11 0.13 -0.08 19 8 0.00 0.00 0.00 0.02 -0.01 -0.02 0.05 0.03 -0.03 20 8 0.00 0.00 0.00 0.02 0.01 -0.02 -0.05 0.03 0.03 21 6 0.00 0.00 0.00 0.07 0.00 -0.05 0.00 -0.13 0.00 22 1 0.00 0.00 0.01 -0.17 0.00 0.67 0.00 0.60 0.00 23 1 -0.01 0.00 0.00 -0.71 0.00 0.07 0.00 0.58 0.00 46 47 48 A A A Frequencies -- 1305.4200 1345.4690 1394.4647 Red. masses -- 1.3634 1.8489 4.6163 Frc consts -- 1.3689 1.9720 5.2888 IR Inten -- 2.3039 17.2340 35.7112 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.06 0.03 0.00 0.03 -0.01 -0.03 -0.18 0.07 2 1 0.06 0.40 -0.23 -0.02 -0.19 0.11 -0.06 -0.03 -0.03 3 6 -0.05 0.02 0.06 0.05 -0.05 -0.05 0.12 0.08 -0.04 4 1 0.20 0.01 -0.31 0.03 -0.03 0.00 -0.09 0.01 -0.21 5 6 0.01 -0.06 -0.03 0.00 0.03 0.01 -0.03 0.18 0.07 6 1 -0.06 0.40 0.23 0.02 -0.19 -0.11 -0.06 0.03 -0.03 7 6 0.05 0.02 -0.06 -0.05 -0.05 0.05 0.12 -0.08 -0.04 8 1 -0.20 0.01 0.31 -0.03 -0.03 0.00 -0.09 -0.01 -0.21 9 6 0.00 0.03 0.01 0.11 0.11 -0.09 -0.02 0.02 0.00 10 1 -0.08 -0.14 0.08 -0.17 -0.38 0.10 -0.13 -0.18 0.13 11 1 -0.12 -0.14 0.07 -0.15 -0.42 0.15 -0.09 -0.10 0.04 12 6 0.00 0.03 -0.01 -0.11 0.11 0.09 -0.02 -0.02 0.00 13 1 0.08 -0.14 -0.08 0.17 -0.38 -0.10 -0.13 0.18 0.13 14 1 0.12 -0.14 -0.07 0.15 -0.42 -0.15 -0.09 0.10 0.04 15 6 0.03 -0.02 -0.02 0.00 0.00 0.00 -0.09 0.30 -0.03 16 1 -0.06 0.07 0.04 0.01 -0.01 -0.01 0.42 0.10 0.01 17 6 -0.03 -0.02 0.02 0.00 0.00 0.00 -0.09 -0.30 -0.03 18 1 0.06 0.07 -0.04 -0.01 -0.01 0.01 0.42 -0.10 0.01 19 8 0.02 0.02 -0.01 0.00 0.00 0.00 0.02 0.03 0.00 20 8 -0.02 0.02 0.01 0.00 0.00 0.00 0.02 -0.03 0.00 21 6 0.00 -0.05 0.00 0.00 0.00 0.00 -0.03 0.00 0.01 22 1 0.00 0.24 0.00 0.00 -0.01 0.00 -0.03 0.00 0.03 23 1 0.00 0.23 0.00 0.00 0.00 0.00 -0.01 0.00 0.02 49 50 51 A A A Frequencies -- 1441.6092 1557.3607 1607.2483 Red. masses -- 3.4399 8.7818 7.9798 Frc consts -- 4.2120 12.5491 12.1452 IR Inten -- 1.2818 17.1186 5.9547 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.21 0.09 0.06 0.34 -0.18 0.12 0.19 -0.33 2 1 -0.11 -0.20 0.29 0.07 0.05 -0.02 0.03 -0.32 0.05 3 6 0.12 0.02 -0.20 -0.11 -0.13 0.19 -0.16 -0.15 0.33 4 1 -0.23 0.06 0.38 -0.05 -0.09 0.09 0.09 -0.14 -0.06 5 6 -0.04 -0.21 0.09 0.06 -0.34 -0.18 -0.12 0.19 0.33 6 1 -0.11 0.20 0.29 0.07 -0.05 -0.02 -0.03 -0.32 -0.05 7 6 0.12 -0.02 -0.20 -0.11 0.13 0.19 0.16 -0.15 -0.33 8 1 -0.23 -0.06 0.38 -0.05 0.09 0.09 -0.09 -0.14 0.06 9 6 -0.03 0.01 0.03 0.02 -0.02 -0.01 -0.04 0.01 0.04 10 1 -0.06 -0.09 0.06 0.07 0.10 -0.08 -0.03 -0.05 0.06 11 1 -0.14 -0.13 0.07 0.12 0.11 -0.04 -0.16 -0.10 0.04 12 6 -0.03 -0.01 0.03 0.02 0.02 -0.01 0.04 0.01 -0.04 13 1 -0.06 0.09 0.06 0.07 -0.10 -0.08 0.03 -0.05 -0.06 14 1 -0.14 0.13 0.07 0.12 -0.11 -0.04 0.16 -0.10 -0.04 15 6 -0.01 0.01 0.00 0.01 0.36 0.02 0.02 0.01 0.00 16 1 0.04 0.00 0.01 0.11 0.09 -0.22 -0.05 -0.01 -0.04 17 6 -0.01 -0.01 0.00 0.01 -0.36 0.02 -0.02 0.01 0.00 18 1 0.04 0.00 0.01 0.11 -0.09 -0.22 0.05 -0.01 0.04 19 8 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 -0.02 0.00 0.02 0.00 0.00 0.00 22 1 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2653.2034 2661.2391 2675.5186 Red. masses -- 1.0785 1.0951 1.0894 Frc consts -- 4.4730 4.5697 4.5945 IR Inten -- 1.5036 25.0318 69.6833 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 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 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 9 6 0.03 0.00 0.04 0.00 0.00 0.00 -0.04 0.00 -0.05 10 1 -0.48 0.18 -0.16 0.00 0.00 0.00 0.48 -0.19 0.17 11 1 0.00 -0.17 -0.43 0.00 0.00 0.00 0.00 0.17 0.42 12 6 -0.03 0.00 -0.04 0.00 0.00 0.00 -0.04 0.00 -0.05 13 1 0.48 0.18 0.16 0.00 0.00 0.00 0.48 0.19 0.17 14 1 0.00 -0.17 0.43 0.00 0.00 0.00 0.00 -0.17 0.42 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 17 6 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 -0.01 -0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.05 0.00 0.07 0.00 0.00 0.00 22 1 0.00 0.00 0.00 -0.61 0.00 -0.15 0.00 0.00 0.00 23 1 0.00 0.00 0.00 -0.08 0.00 -0.77 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 2699.4886 2737.0286 2738.5909 Red. masses -- 1.0403 1.0584 1.0651 Frc consts -- 4.4667 4.6714 4.7063 IR Inten -- 28.9533 1.0312 25.6391 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 2 1 0.00 0.00 0.01 -0.03 0.04 0.06 0.06 -0.07 -0.11 3 6 0.00 0.00 0.00 -0.01 0.03 0.00 0.00 -0.04 0.01 4 1 0.00 0.00 0.00 0.05 -0.32 0.04 -0.08 0.51 -0.05 5 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 6 1 0.00 0.00 0.01 0.03 0.04 -0.06 -0.06 -0.07 0.11 7 6 0.00 0.00 0.00 0.01 0.03 0.00 0.00 -0.04 -0.01 8 1 0.00 0.00 0.00 -0.05 -0.32 -0.04 0.08 0.52 0.05 9 6 0.00 0.00 0.00 0.02 -0.02 -0.02 0.01 -0.02 -0.01 10 1 0.00 0.00 0.00 -0.35 0.13 -0.15 -0.20 0.07 -0.08 11 1 0.00 0.00 -0.01 0.03 0.16 0.43 0.02 0.09 0.26 12 6 0.00 0.00 0.00 -0.02 -0.02 0.02 -0.01 -0.02 0.01 13 1 0.00 0.00 0.00 0.35 0.13 0.15 0.20 0.07 0.09 14 1 0.00 0.00 -0.01 -0.03 0.16 -0.43 -0.02 0.09 -0.26 15 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 0.02 -0.01 16 1 0.01 0.01 -0.02 0.04 0.08 -0.08 -0.09 -0.18 0.18 17 6 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.02 0.01 18 1 0.01 -0.01 -0.02 -0.04 0.08 0.08 0.09 -0.18 -0.18 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 -0.05 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.73 0.00 0.23 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.10 0.00 -0.63 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 2738.7383 2742.8051 2748.2237 Red. masses -- 1.0472 1.0707 1.0742 Frc consts -- 4.6277 4.7458 4.7802 IR Inten -- 39.2961 9.6939 204.9342 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 2 1 0.00 0.00 0.00 0.06 -0.08 -0.11 0.02 -0.02 -0.03 3 6 0.01 -0.01 0.00 0.00 -0.05 0.01 0.00 -0.02 0.00 4 1 -0.03 0.17 -0.02 -0.09 0.63 -0.07 -0.04 0.28 -0.03 5 6 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 0.06 0.08 -0.11 -0.02 -0.02 0.03 7 6 0.01 0.01 0.00 0.00 0.05 0.01 0.00 -0.02 0.00 8 1 -0.02 -0.16 -0.02 -0.09 -0.63 -0.07 0.04 0.29 0.03 9 6 0.03 -0.02 -0.02 0.00 0.01 0.01 0.00 0.00 0.00 10 1 -0.39 0.14 -0.16 0.08 -0.03 0.04 -0.02 0.01 -0.01 11 1 0.04 0.18 0.49 -0.01 -0.04 -0.12 0.00 0.01 0.04 12 6 0.03 0.02 -0.02 0.00 -0.01 0.01 0.00 0.00 0.00 13 1 -0.39 -0.14 -0.16 0.08 0.03 0.04 0.02 0.01 0.01 14 1 0.04 -0.18 0.49 -0.01 0.04 -0.12 0.00 0.01 -0.04 15 6 0.00 0.00 0.00 0.00 0.01 -0.01 -0.02 -0.04 0.03 16 1 0.00 0.01 -0.01 -0.06 -0.13 0.13 0.21 0.42 -0.43 17 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.02 -0.04 -0.03 18 1 0.00 -0.01 -0.01 -0.06 0.13 0.13 -0.21 0.42 0.43 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 2754.8376 2758.5165 2769.1137 Red. masses -- 1.0811 1.0701 1.0780 Frc consts -- 4.8340 4.7975 4.8702 IR Inten -- 198.0956 65.8434 57.1514 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 0.02 -0.03 -0.04 0.02 -0.02 -0.04 2 1 0.08 -0.09 -0.14 -0.28 0.34 0.52 -0.28 0.33 0.50 3 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 4 1 -0.02 0.15 -0.02 -0.02 0.17 -0.02 -0.03 0.18 -0.02 5 6 -0.01 0.00 0.01 -0.02 -0.03 0.04 0.02 0.02 -0.04 6 1 0.08 0.09 -0.14 0.28 0.34 -0.52 -0.28 -0.33 0.50 7 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 8 1 -0.02 -0.15 -0.02 0.02 0.17 0.02 -0.03 -0.18 -0.02 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.02 -0.01 0.01 0.00 0.00 0.00 0.02 -0.01 0.01 11 1 0.00 -0.02 -0.04 0.00 0.00 0.00 0.00 -0.01 -0.04 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.02 0.01 0.01 0.00 0.00 0.00 0.02 0.01 0.01 14 1 0.00 0.02 -0.04 0.00 0.00 0.00 0.00 0.01 -0.04 15 6 -0.02 -0.04 0.04 0.00 0.00 0.00 0.00 -0.01 0.01 16 1 0.21 0.44 -0.45 -0.01 -0.02 0.02 0.04 0.09 -0.09 17 6 -0.02 0.04 0.04 0.00 0.00 0.00 0.00 0.01 0.01 18 1 0.21 -0.44 -0.45 0.01 -0.02 -0.02 0.04 -0.09 -0.09 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.03 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 23 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 923.921171668.823841815.08897 X 0.99938 0.00000 -0.03515 Y 0.00000 1.00000 -0.00001 Z 0.03515 0.00001 0.99938 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09375 0.05190 0.04772 Rotational constants (GHZ): 1.95335 1.08145 0.99430 1 imaginary frequencies ignored. Zero-point vibrational energy 469022.9 (Joules/Mol) 112.09916 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 110.90 182.98 228.25 262.49 293.48 (Kelvin) 323.36 368.88 517.04 656.44 758.52 769.77 819.97 1000.92 1106.55 1119.61 1134.76 1185.67 1238.53 1240.44 1340.59 1360.45 1379.03 1395.63 1427.84 1435.05 1447.89 1491.69 1501.66 1509.85 1531.87 1570.62 1599.52 1641.21 1642.62 1679.64 1688.46 1712.63 1715.42 1728.58 1827.23 1837.24 1849.32 1852.27 1873.04 1878.21 1935.83 2006.32 2074.15 2240.69 2312.47 3817.36 3828.92 3849.47 3883.96 3937.97 3940.22 3940.43 3946.28 3954.08 3963.59 3968.88 3984.13 Zero-point correction= 0.178641 (Hartree/Particle) Thermal correction to Energy= 0.188159 Thermal correction to Enthalpy= 0.189103 Thermal correction to Gibbs Free Energy= 0.144095 Sum of electronic and zero-point Energies= 0.172488 Sum of electronic and thermal Energies= 0.182006 Sum of electronic and thermal Enthalpies= 0.182950 Sum of electronic and thermal Free Energies= 0.137942 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 118.072 37.656 94.728 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.416 Vibrational 116.294 31.695 24.344 Vibration 1 0.599 1.964 3.964 Vibration 2 0.611 1.926 2.988 Vibration 3 0.621 1.893 2.566 Vibration 4 0.630 1.864 2.303 Vibration 5 0.640 1.834 2.097 Vibration 6 0.649 1.803 1.921 Vibration 7 0.666 1.752 1.686 Vibration 8 0.734 1.556 1.125 Vibration 9 0.814 1.347 0.777 Vibration 10 0.882 1.190 0.593 Vibration 11 0.890 1.173 0.576 Vibration 12 0.926 1.096 0.504 Q Log10(Q) Ln(Q) Total Bot 0.525851D-66 -66.279137 -152.613353 Total V=0 0.776289D+16 15.890023 36.588131 Vib (Bot) 0.119115D-79 -79.924035 -184.031891 Vib (Bot) 1 0.267299D+01 0.426997 0.983198 Vib (Bot) 2 0.160408D+01 0.205227 0.472553 Vib (Bot) 3 0.127486D+01 0.105463 0.242838 Vib (Bot) 4 0.110000D+01 0.041393 0.095310 Vib (Bot) 5 0.976017D+00 -0.010543 -0.024276 Vib (Bot) 6 0.878353D+00 -0.056331 -0.129706 Vib (Bot) 7 0.758917D+00 -0.119806 -0.275863 Vib (Bot) 8 0.510268D+00 -0.292202 -0.672819 Vib (Bot) 9 0.373953D+00 -0.427183 -0.983626 Vib (Bot) 10 0.304146D+00 -0.516917 -1.190246 Vib (Bot) 11 0.297525D+00 -0.526477 -1.212258 Vib (Bot) 12 0.270079D+00 -0.568510 -1.309042 Vib (V=0) 0.175843D+03 2.245126 5.169594 Vib (V=0) 1 0.321935D+01 0.507768 1.169180 Vib (V=0) 2 0.218020D+01 0.338497 0.779418 Vib (V=0) 3 0.186941D+01 0.271704 0.625621 Vib (V=0) 4 0.170830D+01 0.232565 0.535501 Vib (V=0) 5 0.159664D+01 0.203206 0.467898 Vib (V=0) 6 0.151070D+01 0.179177 0.412570 Vib (V=0) 7 0.140882D+01 0.148856 0.342753 Vib (V=0) 8 0.121440D+01 0.084363 0.194254 Vib (V=0) 9 0.112437D+01 0.050910 0.117225 Vib (V=0) 10 0.108524D+01 0.035526 0.081800 Vib (V=0) 11 0.108183D+01 0.034157 0.078650 Vib (V=0) 12 0.106828D+01 0.028685 0.066050 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.598850D+06 5.777318 13.302766 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002875 0.000006110 0.000003416 2 1 -0.000000823 -0.000000099 0.000000512 3 6 0.000004355 -0.000001723 -0.000008029 4 1 -0.000002164 -0.000001188 0.000001532 5 6 0.000001620 -0.000005973 0.000003136 6 1 -0.000000415 -0.000000136 0.000000118 7 6 0.000000746 -0.000000948 -0.000005932 8 1 0.000000706 -0.000000585 -0.000000547 9 6 0.000001538 0.000000637 0.000000414 10 1 -0.000000278 -0.000000049 -0.000000133 11 1 0.000000418 0.000000211 0.000000041 12 6 -0.000002138 -0.000000870 0.000000500 13 1 0.000000161 -0.000000005 -0.000000131 14 1 0.000000194 0.000000234 -0.000000459 15 6 -0.000007435 -0.000004130 0.000005469 16 1 -0.000000620 -0.000000017 -0.000000274 17 6 0.000000345 0.000008428 -0.000000213 18 1 -0.000000233 -0.000000192 0.000000410 19 8 -0.000001210 0.000000055 -0.000000482 20 8 0.000001972 0.000000841 0.000000180 21 6 0.000000376 -0.000000653 0.000000341 22 1 -0.000000120 0.000000022 0.000000021 23 1 0.000000131 0.000000031 0.000000108 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008428 RMS 0.000002495 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000004929 RMS 0.000001013 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.09661 0.00107 0.00229 0.00400 0.00497 Eigenvalues --- 0.01068 0.01195 0.01348 0.01716 0.01949 Eigenvalues --- 0.02242 0.02360 0.02470 0.02950 0.02993 Eigenvalues --- 0.03078 0.03240 0.03296 0.03745 0.04073 Eigenvalues --- 0.04608 0.04632 0.05592 0.05695 0.05786 Eigenvalues --- 0.06609 0.06666 0.06882 0.07120 0.07186 Eigenvalues --- 0.07812 0.08532 0.08906 0.09336 0.10302 Eigenvalues --- 0.10383 0.10587 0.11471 0.14466 0.20080 Eigenvalues --- 0.23766 0.24411 0.24599 0.25138 0.25210 Eigenvalues --- 0.25210 0.26363 0.26373 0.26775 0.26809 Eigenvalues --- 0.26986 0.27618 0.28278 0.31242 0.32360 Eigenvalues --- 0.32604 0.34189 0.34694 0.38083 0.42073 Eigenvalues --- 0.49367 0.51817 0.57761 Eigenvectors required to have negative eigenvalues: R11 R6 R18 R3 R8 1 0.59100 0.59097 -0.15916 0.15655 -0.14130 R2 D69 D67 D76 D72 1 -0.14130 0.13939 -0.13939 -0.11094 0.11093 Angle between quadratic step and forces= 77.94 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00002195 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05227 0.00000 0.00000 0.00000 0.00000 2.05227 R2 2.62360 0.00000 0.00000 0.00000 0.00000 2.62360 R3 2.66063 0.00000 0.00000 0.00000 0.00000 2.66063 R4 2.05833 0.00000 0.00000 0.00000 0.00000 2.05833 R5 2.85367 0.00000 0.00000 0.00000 0.00000 2.85367 R6 4.04784 0.00000 0.00000 0.00001 0.00001 4.04785 R7 2.05227 0.00000 0.00000 0.00000 0.00000 2.05227 R8 2.62360 0.00000 0.00000 0.00000 0.00000 2.62360 R9 2.05834 0.00000 0.00000 0.00000 0.00000 2.05833 R10 2.85368 0.00000 0.00000 -0.00001 -0.00001 2.85367 R11 4.04780 0.00000 0.00000 0.00005 0.00005 4.04785 R12 2.10003 0.00000 0.00000 0.00000 0.00000 2.10003 R13 2.08945 0.00000 0.00000 0.00000 0.00000 2.08945 R14 2.91502 0.00000 0.00000 0.00000 0.00000 2.91502 R15 2.10003 0.00000 0.00000 0.00000 0.00000 2.10003 R16 2.08945 0.00000 0.00000 0.00000 0.00000 2.08945 R17 2.02812 0.00000 0.00000 0.00000 0.00000 2.02812 R18 2.64440 0.00000 0.00000 0.00000 0.00000 2.64440 R19 2.66726 0.00000 0.00000 0.00001 0.00001 2.66726 R20 2.02813 0.00000 0.00000 0.00000 0.00000 2.02812 R21 2.66727 0.00000 0.00000 -0.00001 -0.00001 2.66726 R22 2.74589 0.00000 0.00000 0.00000 0.00000 2.74589 R23 2.74590 0.00000 0.00000 0.00000 0.00000 2.74589 R24 2.07332 0.00000 0.00000 0.00000 0.00000 2.07332 R25 2.07465 0.00000 0.00000 0.00000 0.00000 2.07465 A1 2.10991 0.00000 0.00000 0.00000 0.00000 2.10991 A2 2.09696 0.00000 0.00000 0.00000 0.00000 2.09696 A3 2.06024 0.00000 0.00000 0.00000 0.00000 2.06025 A4 2.09656 0.00000 0.00000 -0.00001 -0.00001 2.09655 A5 2.09449 0.00000 0.00000 0.00000 0.00000 2.09450 A6 1.70229 0.00000 0.00000 -0.00002 -0.00002 1.70227 A7 2.01604 0.00000 0.00000 -0.00001 -0.00001 2.01603 A8 1.71222 0.00000 0.00000 0.00006 0.00006 1.71228 A9 1.66230 0.00000 0.00000 -0.00001 -0.00001 1.66230 A10 2.09696 0.00000 0.00000 0.00000 0.00000 2.09696 A11 2.06024 0.00000 0.00000 0.00000 0.00000 2.06025 A12 2.10991 0.00000 0.00000 0.00000 0.00000 2.10991 A13 2.09655 0.00000 0.00000 0.00000 0.00000 2.09655 A14 2.09448 0.00000 0.00000 0.00001 0.00001 2.09450 A15 1.70227 0.00000 0.00000 0.00000 0.00000 1.70227 A16 2.01602 0.00000 0.00000 0.00000 0.00000 2.01603 A17 1.71230 0.00000 0.00000 -0.00003 -0.00003 1.71228 A18 1.66231 0.00000 0.00000 -0.00002 -0.00002 1.66230 A19 1.87874 0.00000 0.00000 0.00000 0.00000 1.87874 A20 1.93895 0.00000 0.00000 0.00000 0.00000 1.93894 A21 1.96889 0.00000 0.00000 0.00001 0.00001 1.96889 A22 1.83855 0.00000 0.00000 0.00000 0.00000 1.83855 A23 1.90605 0.00000 0.00000 0.00000 0.00000 1.90605 A24 1.92713 0.00000 0.00000 0.00000 0.00000 1.92713 A25 1.96889 0.00000 0.00000 0.00000 0.00000 1.96889 A26 1.87874 0.00000 0.00000 0.00000 0.00000 1.87874 A27 1.93894 0.00000 0.00000 0.00000 0.00000 1.93894 A28 1.90605 0.00000 0.00000 0.00000 0.00000 1.90605 A29 1.92713 0.00000 0.00000 -0.00001 -0.00001 1.92713 A30 1.83855 0.00000 0.00000 0.00000 0.00000 1.83855 A31 1.53318 0.00000 0.00000 -0.00004 -0.00004 1.53314 A32 1.88250 0.00000 0.00000 0.00004 0.00004 1.88255 A33 1.77886 0.00000 0.00000 0.00001 0.00001 1.77887 A34 2.29954 0.00000 0.00000 0.00000 0.00000 2.29954 A35 1.94732 0.00000 0.00000 0.00000 0.00000 1.94733 A36 1.90620 0.00000 0.00000 -0.00001 -0.00001 1.90620 A37 1.88259 0.00000 0.00000 -0.00004 -0.00004 1.88255 A38 1.53316 0.00000 0.00000 -0.00002 -0.00002 1.53314 A39 1.77887 0.00000 0.00000 0.00000 0.00000 1.77887 A40 2.29952 0.00000 0.00000 0.00002 0.00002 2.29954 A41 1.90619 0.00000 0.00000 0.00001 0.00001 1.90620 A42 1.94732 0.00000 0.00000 0.00001 0.00001 1.94733 A43 1.86978 0.00000 0.00000 0.00000 0.00000 1.86977 A44 1.86977 0.00000 0.00000 0.00000 0.00000 1.86977 A45 1.85873 0.00000 0.00000 0.00000 0.00000 1.85873 A46 1.88611 0.00000 0.00000 0.00000 0.00000 1.88611 A47 1.89742 0.00000 0.00000 0.00000 0.00000 1.89741 A48 1.88611 0.00000 0.00000 0.00000 0.00000 1.88611 A49 1.89741 0.00000 0.00000 0.00000 0.00000 1.89741 A50 2.03079 0.00000 0.00000 0.00000 0.00000 2.03079 D1 0.00040 0.00000 0.00000 0.00003 0.00003 0.00043 D2 2.71462 0.00000 0.00000 -0.00001 -0.00001 2.71462 D3 -1.81392 0.00000 0.00000 -0.00003 -0.00003 -1.81394 D4 2.95058 0.00000 0.00000 0.00005 0.00005 2.95063 D5 -0.61839 0.00000 0.00000 0.00002 0.00002 -0.61837 D6 1.13626 0.00000 0.00000 0.00000 0.00000 1.13626 D7 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D8 2.95165 0.00000 0.00000 0.00002 0.00002 2.95167 D9 -2.95166 0.00000 0.00000 -0.00001 -0.00001 -2.95167 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.58842 0.00000 0.00000 0.00000 0.00000 0.58842 D12 -1.51558 0.00000 0.00000 -0.00001 -0.00001 -1.51558 D13 2.76309 0.00000 0.00000 -0.00001 -0.00001 2.76308 D14 -2.96166 0.00000 0.00000 -0.00003 -0.00003 -2.96169 D15 1.21752 0.00000 0.00000 -0.00004 -0.00004 1.21749 D16 -0.78699 0.00000 0.00000 -0.00004 -0.00004 -0.78703 D17 -1.18887 0.00000 0.00000 0.00003 0.00003 -1.18885 D18 2.99031 0.00000 0.00000 0.00002 0.00002 2.99033 D19 0.98580 0.00000 0.00000 0.00002 0.00002 0.98582 D20 2.95432 0.00000 0.00000 -0.00001 -0.00001 2.95431 D21 -0.99932 0.00000 0.00000 -0.00002 -0.00002 -0.99933 D22 1.00654 0.00000 0.00000 0.00000 0.00000 1.00654 D23 0.82472 0.00000 0.00000 -0.00001 -0.00001 0.82470 D24 -3.12892 0.00000 0.00000 -0.00002 -0.00002 -3.12894 D25 -1.12307 0.00000 0.00000 -0.00001 -0.00001 -1.12307 D26 -1.21274 0.00000 0.00000 -0.00001 -0.00001 -1.21276 D27 1.11680 0.00000 0.00000 -0.00002 -0.00002 1.11678 D28 3.12266 0.00000 0.00000 -0.00001 -0.00001 3.12265 D29 -2.95064 0.00000 0.00000 0.00001 0.00001 -2.95063 D30 0.61840 0.00000 0.00000 -0.00003 -0.00003 0.61837 D31 -1.13624 0.00000 0.00000 -0.00002 -0.00002 -1.13626 D32 -0.00045 0.00000 0.00000 0.00002 0.00002 -0.00043 D33 -2.71460 0.00000 0.00000 -0.00002 -0.00002 -2.71462 D34 1.81395 0.00000 0.00000 -0.00001 -0.00001 1.81394 D35 1.51554 0.00000 0.00000 0.00005 0.00005 1.51558 D36 -2.76313 0.00000 0.00000 0.00004 0.00004 -2.76308 D37 -0.58846 0.00000 0.00000 0.00004 0.00004 -0.58842 D38 -1.21749 0.00000 0.00000 0.00000 0.00000 -1.21749 D39 0.78703 0.00000 0.00000 0.00000 0.00000 0.78703 D40 2.96169 0.00000 0.00000 0.00000 0.00000 2.96169 D41 -2.99038 0.00000 0.00000 0.00004 0.00004 -2.99033 D42 -0.98586 0.00000 0.00000 0.00004 0.00004 -0.98582 D43 1.18881 0.00000 0.00000 0.00004 0.00004 1.18885 D44 0.99935 0.00000 0.00000 -0.00001 -0.00001 0.99933 D45 -2.95430 0.00000 0.00000 -0.00001 -0.00001 -2.95431 D46 -1.00653 0.00000 0.00000 0.00000 0.00000 -1.00654 D47 3.12896 0.00000 0.00000 -0.00002 -0.00002 3.12894 D48 -0.82469 0.00000 0.00000 -0.00001 -0.00001 -0.82470 D49 1.12308 0.00000 0.00000 -0.00001 -0.00001 1.12307 D50 -1.11676 0.00000 0.00000 -0.00002 -0.00002 -1.11678 D51 1.21278 0.00000 0.00000 -0.00002 -0.00002 1.21276 D52 -3.12264 0.00000 0.00000 -0.00001 -0.00001 -3.12265 D53 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D54 2.08833 0.00000 0.00000 -0.00002 -0.00002 2.08831 D55 -2.18109 0.00000 0.00000 -0.00002 -0.00002 -2.18111 D56 -2.08827 0.00000 0.00000 -0.00003 -0.00003 -2.08831 D57 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D58 2.01380 0.00000 0.00000 -0.00003 -0.00003 2.01377 D59 2.18114 0.00000 0.00000 -0.00003 -0.00003 2.18111 D60 -2.01374 0.00000 0.00000 -0.00003 -0.00003 -2.01377 D61 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D62 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D63 -1.80773 0.00000 0.00000 0.00008 0.00008 -1.80765 D64 1.92002 0.00000 0.00000 0.00000 0.00000 1.92002 D65 1.80765 0.00000 0.00000 0.00000 0.00000 1.80765 D66 -0.00006 0.00000 0.00000 0.00006 0.00006 0.00000 D67 -2.55550 0.00000 0.00000 -0.00002 -0.00002 -2.55551 D68 -1.92001 0.00000 0.00000 -0.00001 -0.00001 -1.92002 D69 2.55546 0.00000 0.00000 0.00005 0.00005 2.55551 D70 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D71 -1.89187 0.00000 0.00000 -0.00003 -0.00003 -1.89190 D72 2.77836 0.00000 0.00000 0.00001 0.00001 2.77837 D73 0.09649 0.00000 0.00000 0.00002 0.00002 0.09651 D74 1.89192 0.00000 0.00000 -0.00002 -0.00002 1.89190 D75 -0.09653 0.00000 0.00000 0.00002 0.00002 -0.09651 D76 -2.77833 0.00000 0.00000 -0.00004 -0.00004 -2.77837 D77 0.15267 0.00000 0.00000 -0.00001 -0.00001 0.15266 D78 2.17552 0.00000 0.00000 -0.00001 -0.00001 2.17551 D79 -1.88895 0.00000 0.00000 -0.00001 -0.00001 -1.88896 D80 -0.15265 0.00000 0.00000 -0.00001 -0.00001 -0.15266 D81 -2.17551 0.00000 0.00000 -0.00001 -0.00001 -2.17551 D82 1.88897 0.00000 0.00000 -0.00001 -0.00001 1.88896 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000109 0.001800 YES RMS Displacement 0.000022 0.001200 YES Predicted change in Energy=-3.462968D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.086 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3883 -DE/DX = 0.0 ! ! R3 R(1,5) 1.4079 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0892 -DE/DX = 0.0 ! ! R5 R(3,12) 1.5101 -DE/DX = 0.0 ! ! R6 R(3,15) 2.142 -DE/DX = 0.0 ! ! R7 R(5,6) 1.086 -DE/DX = 0.0 ! ! R8 R(5,7) 1.3884 -DE/DX = 0.0 ! ! R9 R(7,8) 1.0892 -DE/DX = 0.0 ! ! R10 R(7,9) 1.5101 -DE/DX = 0.0 ! ! R11 R(7,17) 2.142 -DE/DX = 0.0 ! ! R12 R(9,10) 1.1113 -DE/DX = 0.0 ! ! R13 R(9,11) 1.1057 -DE/DX = 0.0 ! ! R14 R(9,12) 1.5426 -DE/DX = 0.0 ! ! R15 R(12,13) 1.1113 -DE/DX = 0.0 ! ! R16 R(12,14) 1.1057 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0732 -DE/DX = 0.0 ! ! R18 R(15,17) 1.3994 -DE/DX = 0.0 ! ! R19 R(15,20) 1.4115 -DE/DX = 0.0 ! ! R20 R(17,18) 1.0732 -DE/DX = 0.0 ! ! R21 R(17,19) 1.4115 -DE/DX = 0.0 ! ! R22 R(19,21) 1.4531 -DE/DX = 0.0 ! ! R23 R(20,21) 1.4531 -DE/DX = 0.0 ! ! R24 R(21,22) 1.0972 -DE/DX = 0.0 ! ! R25 R(21,23) 1.0979 -DE/DX = 0.0 ! ! A1 A(2,1,3) 120.8889 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.147 -DE/DX = 0.0 ! ! A3 A(3,1,5) 118.0432 -DE/DX = 0.0 ! ! A4 A(1,3,4) 120.1239 -DE/DX = 0.0 ! ! A5 A(1,3,12) 120.0055 -DE/DX = 0.0 ! ! A6 A(1,3,15) 97.5342 -DE/DX = 0.0 ! ! A7 A(4,3,12) 115.5103 -DE/DX = 0.0 ! ! A8 A(4,3,15) 98.1028 -DE/DX = 0.0 ! ! A9 A(12,3,15) 95.243 -DE/DX = 0.0 ! ! A10 A(1,5,6) 120.1471 -DE/DX = 0.0 ! ! A11 A(1,5,7) 118.0432 -DE/DX = 0.0 ! ! A12 A(6,5,7) 120.8889 -DE/DX = 0.0 ! ! A13 A(5,7,8) 120.1235 -DE/DX = 0.0 ! ! A14 A(5,7,9) 120.005 -DE/DX = 0.0 ! ! A15 A(5,7,17) 97.5328 -DE/DX = 0.0 ! ! A16 A(8,7,9) 115.5097 -DE/DX = 0.0 ! ! A17 A(8,7,17) 98.1077 -DE/DX = 0.0 ! ! A18 A(9,7,17) 95.2434 -DE/DX = 0.0 ! ! A19 A(7,9,10) 107.6436 -DE/DX = 0.0 ! ! A20 A(7,9,11) 111.0935 -DE/DX = 0.0 ! ! A21 A(7,9,12) 112.8089 -DE/DX = 0.0 ! ! A22 A(10,9,11) 105.3413 -DE/DX = 0.0 ! ! A23 A(10,9,12) 109.2087 -DE/DX = 0.0 ! ! A24 A(11,9,12) 110.4164 -DE/DX = 0.0 ! ! A25 A(3,12,9) 112.8092 -DE/DX = 0.0 ! ! A26 A(3,12,13) 107.6438 -DE/DX = 0.0 ! ! A27 A(3,12,14) 111.0933 -DE/DX = 0.0 ! ! A28 A(9,12,13) 109.2085 -DE/DX = 0.0 ! ! A29 A(9,12,14) 110.4167 -DE/DX = 0.0 ! ! A30 A(13,12,14) 105.3411 -DE/DX = 0.0 ! ! A31 A(3,15,16) 87.8448 -DE/DX = 0.0 ! ! A32 A(3,15,17) 107.8595 -DE/DX = 0.0 ! ! A33 A(3,15,20) 101.921 -DE/DX = 0.0 ! ! A34 A(16,15,17) 131.7537 -DE/DX = 0.0 ! ! A35 A(16,15,20) 111.5734 -DE/DX = 0.0 ! ! A36 A(17,15,20) 109.2175 -DE/DX = 0.0 ! ! A37 A(7,17,15) 107.8644 -DE/DX = 0.0 ! ! A38 A(7,17,18) 87.8437 -DE/DX = 0.0 ! ! A39 A(7,17,19) 101.9217 -DE/DX = 0.0 ! ! A40 A(15,17,18) 131.7525 -DE/DX = 0.0 ! ! A41 A(15,17,19) 109.2165 -DE/DX = 0.0 ! ! A42 A(18,17,19) 111.573 -DE/DX = 0.0 ! ! A43 A(17,19,21) 107.1303 -DE/DX = 0.0 ! ! A44 A(15,20,21) 107.1301 -DE/DX = 0.0 ! ! A45 A(19,21,20) 106.4976 -DE/DX = 0.0 ! ! A46 A(19,21,22) 108.0664 -DE/DX = 0.0 ! ! A47 A(19,21,23) 108.7139 -DE/DX = 0.0 ! ! A48 A(20,21,22) 108.0664 -DE/DX = 0.0 ! ! A49 A(20,21,23) 108.7135 -DE/DX = 0.0 ! ! A50 A(22,21,23) 116.3555 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 0.023 -DE/DX = 0.0 ! ! D2 D(2,1,3,12) 155.5364 -DE/DX = 0.0 ! ! D3 D(2,1,3,15) -103.9297 -DE/DX = 0.0 ! ! D4 D(5,1,3,4) 169.0557 -DE/DX = 0.0 ! ! D5 D(5,1,3,12) -35.4309 -DE/DX = 0.0 ! ! D6 D(5,1,3,15) 65.1031 -DE/DX = 0.0 ! ! D7 D(2,1,5,6) -0.0007 -DE/DX = 0.0 ! ! D8 D(2,1,5,7) 169.1171 -DE/DX = 0.0 ! ! D9 D(3,1,5,6) -169.1179 -DE/DX = 0.0 ! ! D10 D(3,1,5,7) -0.0001 -DE/DX = 0.0 ! ! D11 D(1,3,12,9) 33.7142 -DE/DX = 0.0 ! ! D12 D(1,3,12,13) -86.8361 -DE/DX = 0.0 ! ! D13 D(1,3,12,14) 158.3137 -DE/DX = 0.0 ! ! D14 D(4,3,12,9) -169.6908 -DE/DX = 0.0 ! ! D15 D(4,3,12,13) 69.7589 -DE/DX = 0.0 ! ! D16 D(4,3,12,14) -45.0913 -DE/DX = 0.0 ! ! D17 D(15,3,12,9) -68.1175 -DE/DX = 0.0 ! ! D18 D(15,3,12,13) 171.3322 -DE/DX = 0.0 ! ! D19 D(15,3,12,14) 56.482 -DE/DX = 0.0 ! ! D20 D(1,3,15,16) 169.2701 -DE/DX = 0.0 ! ! D21 D(1,3,15,17) -57.2567 -DE/DX = 0.0 ! ! D22 D(1,3,15,20) 57.6705 -DE/DX = 0.0 ! ! D23 D(4,3,15,16) 47.2527 -DE/DX = 0.0 ! ! D24 D(4,3,15,17) -179.2742 -DE/DX = 0.0 ! ! D25 D(4,3,15,20) -64.347 -DE/DX = 0.0 ! ! D26 D(12,3,15,16) -69.4851 -DE/DX = 0.0 ! ! D27 D(12,3,15,17) 63.988 -DE/DX = 0.0 ! ! D28 D(12,3,15,20) 178.9152 -DE/DX = 0.0 ! ! D29 D(1,5,7,8) -169.0592 -DE/DX = 0.0 ! ! D30 D(1,5,7,9) 35.4317 -DE/DX = 0.0 ! ! D31 D(1,5,7,17) -65.1018 -DE/DX = 0.0 ! ! D32 D(6,5,7,8) -0.0258 -DE/DX = 0.0 ! ! D33 D(6,5,7,9) -155.5349 -DE/DX = 0.0 ! ! D34 D(6,5,7,17) 103.9316 -DE/DX = 0.0 ! ! D35 D(5,7,9,10) 86.8338 -DE/DX = 0.0 ! ! D36 D(5,7,9,11) -158.3156 -DE/DX = 0.0 ! ! D37 D(5,7,9,12) -33.7165 -DE/DX = 0.0 ! ! D38 D(8,7,9,10) -69.7571 -DE/DX = 0.0 ! ! D39 D(8,7,9,11) 45.0935 -DE/DX = 0.0 ! ! D40 D(8,7,9,12) 169.6925 -DE/DX = 0.0 ! ! D41 D(17,7,9,10) -171.3359 -DE/DX = 0.0 ! ! D42 D(17,7,9,11) -56.4854 -DE/DX = 0.0 ! ! D43 D(17,7,9,12) 68.1137 -DE/DX = 0.0 ! ! D44 D(5,7,17,15) 57.2583 -DE/DX = 0.0 ! ! D45 D(5,7,17,18) -169.2691 -DE/DX = 0.0 ! ! D46 D(5,7,17,19) -57.67 -DE/DX = 0.0 ! ! D47 D(8,7,17,15) 179.2762 -DE/DX = 0.0 ! ! D48 D(8,7,17,18) -47.2512 -DE/DX = 0.0 ! ! D49 D(8,7,17,19) 64.3479 -DE/DX = 0.0 ! ! D50 D(9,7,17,15) -63.9857 -DE/DX = 0.0 ! ! D51 D(9,7,17,18) 69.4869 -DE/DX = 0.0 ! ! D52 D(9,7,17,19) -178.914 -DE/DX = 0.0 ! ! D53 D(7,9,12,3) 0.0015 -DE/DX = 0.0 ! ! D54 D(7,9,12,13) 119.6525 -DE/DX = 0.0 ! ! D55 D(7,9,12,14) -124.9671 -DE/DX = 0.0 ! ! D56 D(10,9,12,3) -119.6493 -DE/DX = 0.0 ! ! D57 D(10,9,12,13) 0.0017 -DE/DX = 0.0 ! ! D58 D(10,9,12,14) 115.3821 -DE/DX = 0.0 ! ! D59 D(11,9,12,3) 124.9699 -DE/DX = 0.0 ! ! D60 D(11,9,12,13) -115.379 -DE/DX = 0.0 ! ! D61 D(11,9,12,14) 0.0013 -DE/DX = 0.0 ! ! D62 D(3,15,17,7) -0.001 -DE/DX = 0.0 ! ! D63 D(3,15,17,18) -103.5753 -DE/DX = 0.0 ! ! D64 D(3,15,17,19) 110.0092 -DE/DX = 0.0 ! ! D65 D(16,15,17,7) 103.5706 -DE/DX = 0.0 ! ! D66 D(16,15,17,18) -0.0037 -DE/DX = 0.0 ! ! D67 D(16,15,17,19) -146.4192 -DE/DX = 0.0 ! ! D68 D(20,15,17,7) -110.0086 -DE/DX = 0.0 ! ! D69 D(20,15,17,18) 146.4171 -DE/DX = 0.0 ! ! D70 D(20,15,17,19) 0.0016 -DE/DX = 0.0 ! ! D71 D(3,15,20,21) -108.3962 -DE/DX = 0.0 ! ! D72 D(16,15,20,21) 159.1884 -DE/DX = 0.0 ! ! D73 D(17,15,20,21) 5.5282 -DE/DX = 0.0 ! ! D74 D(7,17,19,21) 108.3991 -DE/DX = 0.0 ! ! D75 D(15,17,19,21) -5.5309 -DE/DX = 0.0 ! ! D76 D(18,17,19,21) -159.1866 -DE/DX = 0.0 ! ! D77 D(17,19,21,20) 8.7474 -DE/DX = 0.0 ! ! D78 D(17,19,21,22) 124.6483 -DE/DX = 0.0 ! ! D79 D(17,19,21,23) -108.2286 -DE/DX = 0.0 ! ! D80 D(15,20,21,19) -8.7464 -DE/DX = 0.0 ! ! D81 D(15,20,21,22) -124.6473 -DE/DX = 0.0 ! ! 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