Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/9388696/Gau-72690.inp" -scrdir="/scratch/9388696/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 72695. 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: EM64L-G09RevD.01 24-Apr-2013 27-Mar-2018 ****************************************** %mem=24gb %nprocshared=8 Will use up to 8 processors via shared memory. %chk=2-ma-15-ts04-avtz.chk ------------------------------------------------------------------- # opt=(ts,noeigentest,calcfc) freq int=ultrafine wb97xd/aug-cc-pvtz ------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=4,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=2,74=-58,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=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=2,8=2,9=2,10=2,28=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=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---- M004 ---- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 6 2.03625 0.28843 -0.77596 1 2.49441 -0.66225 -1.07472 1 1.82616 0.87885 -1.67367 1 2.75457 0.84099 -0.16104 6 0.73994 0.03528 0.0177 6 -0.29125 -0.69036 -0.89214 1 0.06844 -1.69982 -1.1288 1 -0.35772 -0.13665 -1.83824 6 -1.68655 -0.74887 -0.24017 1 -1.67168 -1.42481 0.62242 1 -2.39833 -1.17778 -0.96269 6 -2.13631 0.63523 0.18549 1 -2.50697 1.2792 -0.61631 1 -2.73788 0.70607 1.09422 1 -0.98021 1.18957 0.45914 6 1.04636 -0.76653 1.29619 1 0.14894 -0.89594 1.9106 1 1.45 -1.75998 1.06174 1 1.78395 -0.22751 1.90055 8 0.23446 1.32137 0.35751 Add virtual bond connecting atoms C12 and H15 Dist= 2.48D+00. Add virtual bond connecting atoms O20 and H15 Dist= 2.32D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0968 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0948 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0952 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.5409 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.5549 calculate D2E/DX2 analytically ! ! R6 R(5,16) 1.5399 calculate D2E/DX2 analytically ! ! R7 R(5,20) 1.423 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0974 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.0982 calculate D2E/DX2 analytically ! ! R10 R(6,9) 1.5412 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.096 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.1012 calculate D2E/DX2 analytically ! ! R13 R(9,12) 1.5163 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.0931 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.0921 calculate D2E/DX2 analytically ! ! R16 R(12,15) 1.311 calculate D2E/DX2 analytically ! ! R17 R(15,20) 1.226 calculate D2E/DX2 analytically ! ! R18 R(16,17) 1.0953 calculate D2E/DX2 analytically ! ! R19 R(16,18) 1.0976 calculate D2E/DX2 analytically ! ! R20 R(16,19) 1.0954 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 108.9204 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.4387 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 110.445 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 108.3104 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 110.4563 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 110.2102 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 109.463 calculate D2E/DX2 analytically ! ! A8 A(1,5,16) 110.2287 calculate D2E/DX2 analytically ! ! A9 A(1,5,20) 105.8635 calculate D2E/DX2 analytically ! ! A10 A(6,5,16) 112.0104 calculate D2E/DX2 analytically ! ! A11 A(6,5,20) 109.0215 calculate D2E/DX2 analytically ! ! A12 A(16,5,20) 110.0603 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 109.7605 calculate D2E/DX2 analytically ! ! A14 A(5,6,8) 107.9948 calculate D2E/DX2 analytically ! ! A15 A(5,6,9) 111.7519 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 107.3268 calculate D2E/DX2 analytically ! ! A17 A(7,6,9) 110.6725 calculate D2E/DX2 analytically ! ! A18 A(8,6,9) 109.1939 calculate D2E/DX2 analytically ! ! A19 A(6,9,10) 110.1247 calculate D2E/DX2 analytically ! ! A20 A(6,9,11) 108.8084 calculate D2E/DX2 analytically ! ! A21 A(6,9,12) 110.6483 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 106.5558 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 110.2463 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 110.3649 calculate D2E/DX2 analytically ! ! A25 A(9,12,13) 115.6208 calculate D2E/DX2 analytically ! ! A26 A(9,12,14) 117.1409 calculate D2E/DX2 analytically ! ! A27 A(9,12,15) 100.5445 calculate D2E/DX2 analytically ! ! A28 A(13,12,14) 112.6645 calculate D2E/DX2 analytically ! ! A29 A(13,12,15) 101.7132 calculate D2E/DX2 analytically ! ! A30 A(14,12,15) 106.5364 calculate D2E/DX2 analytically ! ! A31 A(12,15,20) 154.3993 calculate D2E/DX2 analytically ! ! A32 A(5,16,17) 111.3593 calculate D2E/DX2 analytically ! ! A33 A(5,16,18) 111.5367 calculate D2E/DX2 analytically ! ! A34 A(5,16,19) 109.6234 calculate D2E/DX2 analytically ! ! A35 A(17,16,18) 108.3116 calculate D2E/DX2 analytically ! ! A36 A(17,16,19) 107.4798 calculate D2E/DX2 analytically ! ! A37 A(18,16,19) 108.3978 calculate D2E/DX2 analytically ! ! A38 A(5,20,15) 105.9364 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) -62.8413 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,16) 60.7896 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,20) 179.7854 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,6) 57.716 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,16) -178.653 calculate D2E/DX2 analytically ! ! D6 D(3,1,5,20) -59.6573 calculate D2E/DX2 analytically ! ! D7 D(4,1,5,6) 177.3613 calculate D2E/DX2 analytically ! ! D8 D(4,1,5,16) -59.0078 calculate D2E/DX2 analytically ! ! D9 D(4,1,5,20) 59.988 calculate D2E/DX2 analytically ! ! D10 D(1,5,6,7) 66.8862 calculate D2E/DX2 analytically ! ! D11 D(1,5,6,8) -49.8203 calculate D2E/DX2 analytically ! ! D12 D(1,5,6,9) -169.9379 calculate D2E/DX2 analytically ! ! D13 D(16,5,6,7) -55.6891 calculate D2E/DX2 analytically ! ! D14 D(16,5,6,8) -172.3956 calculate D2E/DX2 analytically ! ! D15 D(16,5,6,9) 67.4868 calculate D2E/DX2 analytically ! ! D16 D(20,5,6,7) -177.7421 calculate D2E/DX2 analytically ! ! D17 D(20,5,6,8) 65.5514 calculate D2E/DX2 analytically ! ! D18 D(20,5,6,9) -54.5662 calculate D2E/DX2 analytically ! ! D19 D(1,5,16,17) 175.968 calculate D2E/DX2 analytically ! ! D20 D(1,5,16,18) -62.8997 calculate D2E/DX2 analytically ! ! D21 D(1,5,16,19) 57.162 calculate D2E/DX2 analytically ! ! D22 D(6,5,16,17) -61.8929 calculate D2E/DX2 analytically ! ! D23 D(6,5,16,18) 59.2394 calculate D2E/DX2 analytically ! ! D24 D(6,5,16,19) 179.3011 calculate D2E/DX2 analytically ! ! D25 D(20,5,16,17) 59.5644 calculate D2E/DX2 analytically ! ! D26 D(20,5,16,18) -179.3033 calculate D2E/DX2 analytically ! ! D27 D(20,5,16,19) -59.2415 calculate D2E/DX2 analytically ! ! D28 D(1,5,20,15) 152.278 calculate D2E/DX2 analytically ! ! D29 D(6,5,20,15) 34.609 calculate D2E/DX2 analytically ! ! D30 D(16,5,20,15) -88.615 calculate D2E/DX2 analytically ! ! D31 D(5,6,9,10) -69.2331 calculate D2E/DX2 analytically ! ! D32 D(5,6,9,11) 174.3178 calculate D2E/DX2 analytically ! ! D33 D(5,6,9,12) 52.9041 calculate D2E/DX2 analytically ! ! D34 D(7,6,9,10) 53.4239 calculate D2E/DX2 analytically ! ! D35 D(7,6,9,11) -63.0252 calculate D2E/DX2 analytically ! ! D36 D(7,6,9,12) 175.561 calculate D2E/DX2 analytically ! ! D37 D(8,6,9,10) 171.3547 calculate D2E/DX2 analytically ! ! D38 D(8,6,9,11) 54.9056 calculate D2E/DX2 analytically ! ! D39 D(8,6,9,12) -66.5082 calculate D2E/DX2 analytically ! ! D40 D(6,9,12,13) 77.811 calculate D2E/DX2 analytically ! ! D41 D(6,9,12,14) -145.6309 calculate D2E/DX2 analytically ! ! D42 D(6,9,12,15) -30.7484 calculate D2E/DX2 analytically ! ! D43 D(10,9,12,13) -160.1231 calculate D2E/DX2 analytically ! ! D44 D(10,9,12,14) -23.565 calculate D2E/DX2 analytically ! ! D45 D(10,9,12,15) 91.3175 calculate D2E/DX2 analytically ! ! D46 D(11,9,12,13) -42.6792 calculate D2E/DX2 analytically ! ! D47 D(11,9,12,14) 93.8789 calculate D2E/DX2 analytically ! ! D48 D(11,9,12,15) -151.2386 calculate D2E/DX2 analytically ! ! D49 D(9,12,15,20) 25.3025 calculate D2E/DX2 analytically ! ! D50 D(13,12,15,20) -93.8928 calculate D2E/DX2 analytically ! ! D51 D(14,12,15,20) 147.9387 calculate D2E/DX2 analytically ! ! D52 D(12,15,20,5) -28.1447 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 120 maximum allowed number of steps= 120. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.036252 0.288434 -0.775962 2 1 0 2.494405 -0.662252 -1.074722 3 1 0 1.826158 0.878853 -1.673669 4 1 0 2.754568 0.840994 -0.161041 5 6 0 0.739942 0.035281 0.017703 6 6 0 -0.291246 -0.690360 -0.892135 7 1 0 0.068443 -1.699820 -1.128798 8 1 0 -0.357715 -0.136646 -1.838239 9 6 0 -1.686553 -0.748866 -0.240168 10 1 0 -1.671684 -1.424809 0.622420 11 1 0 -2.398329 -1.177777 -0.962689 12 6 0 -2.136312 0.635227 0.185485 13 1 0 -2.506969 1.279204 -0.616311 14 1 0 -2.737877 0.706071 1.094222 15 1 0 -0.980214 1.189573 0.459139 16 6 0 1.046360 -0.766533 1.296194 17 1 0 0.148943 -0.895942 1.910600 18 1 0 1.449996 -1.759984 1.061741 19 1 0 1.783948 -0.227509 1.900551 20 8 0 0.234457 1.321369 0.357512 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096798 0.000000 3 H 1.094811 1.783338 0.000000 4 H 1.095184 1.778271 1.775224 0.000000 5 C 1.540912 2.181304 2.179958 2.177118 0.000000 6 C 2.527604 2.791770 2.748932 3.486621 1.554898 7 H 2.819560 2.639084 3.167965 3.821983 2.185395 8 H 2.653338 2.998968 2.414047 3.668116 2.163084 9 C 3.901582 4.264316 4.128381 4.717782 2.563057 10 H 4.317344 4.562684 4.776377 5.033824 2.883312 11 H 4.674414 4.921094 4.752001 5.591996 3.504486 12 C 4.295921 4.971430 4.383717 4.907456 2.942945 13 H 4.652738 5.384527 4.478200 5.299346 3.534367 14 H 5.144348 5.826955 5.340551 5.635676 3.701902 15 H 3.381803 4.225513 3.538522 3.801937 2.118063 16 C 2.527187 2.780099 3.483600 2.761458 1.539915 17 H 3.490315 3.803676 4.337042 3.754720 2.190780 18 H 2.813692 2.619214 3.819349 3.156294 2.194805 19 H 2.737440 3.089660 3.741773 2.516737 2.168899 20 O 2.366048 3.330677 2.618211 2.617368 1.423028 6 7 8 9 10 6 C 0.000000 7 H 1.097449 0.000000 8 H 1.098240 1.768737 0.000000 9 C 1.541222 2.184946 2.166669 0.000000 10 H 2.176902 2.484037 3.072576 1.095983 0.000000 11 H 2.163874 2.526873 2.452478 1.101193 1.761138 12 C 2.514501 3.469975 2.802616 1.516304 2.156511 13 H 2.977363 3.971143 2.849041 2.219827 3.089311 14 H 3.446975 4.313416 3.869712 2.236676 2.428994 15 H 2.415526 3.459742 2.724758 2.178415 2.709204 16 C 2.565887 2.776316 3.491827 3.135209 2.876641 17 H 2.844531 3.144939 3.858371 2.831339 2.292115 18 H 2.827304 2.590515 3.783243 3.543341 3.170210 19 H 3.509951 3.779896 4.309702 4.110823 3.874086 20 O 2.425909 3.371092 2.701444 2.886758 3.353363 11 12 13 14 15 11 H 0.000000 12 C 2.161930 0.000000 13 H 2.483654 1.093147 0.000000 14 H 2.809815 1.092109 1.818715 0.000000 15 H 3.104350 1.311011 1.869654 1.930410 0.000000 16 C 4.139753 3.650754 4.524253 4.065686 2.938369 17 H 3.850171 3.246982 4.262676 3.400978 2.780487 18 H 4.387127 4.400735 5.264038 4.860120 3.868971 19 H 5.156801 4.365112 5.197764 4.687072 3.424380 20 O 3.862671 2.474051 2.909558 3.123476 1.226020 16 17 18 19 20 16 C 0.000000 17 H 1.095262 0.000000 18 H 1.097650 1.777602 0.000000 19 H 1.095368 1.766393 1.778653 0.000000 20 O 2.428919 2.708480 3.386475 2.679723 0.000000 Stoichiometry C6H13O(2) Framework group C1[X(C6H13O)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.036252 0.288434 -0.775962 2 1 0 2.494405 -0.662252 -1.074722 3 1 0 1.826158 0.878853 -1.673669 4 1 0 2.754568 0.840994 -0.161041 5 6 0 0.739942 0.035281 0.017703 6 6 0 -0.291246 -0.690360 -0.892135 7 1 0 0.068443 -1.699820 -1.128798 8 1 0 -0.357715 -0.136646 -1.838239 9 6 0 -1.686553 -0.748866 -0.240168 10 1 0 -1.671684 -1.424809 0.622420 11 1 0 -2.398329 -1.177777 -0.962689 12 6 0 -2.136312 0.635227 0.185485 13 1 0 -2.506969 1.279204 -0.616311 14 1 0 -2.737877 0.706071 1.094222 15 1 0 -0.980214 1.189573 0.459139 16 6 0 1.046360 -0.766533 1.296194 17 1 0 0.148943 -0.895942 1.910600 18 1 0 1.449996 -1.759984 1.061741 19 1 0 1.783948 -0.227509 1.900551 20 8 0 0.234457 1.321369 0.357512 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9056406 1.8964269 1.8313289 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 710 symmetry adapted cartesian basis functions of A symmetry. There are 621 symmetry adapted basis functions of A symmetry. 621 basis functions, 855 primitive gaussians, 710 cartesian basis functions 29 alpha electrons 28 beta electrons nuclear repulsion energy 335.8463434306 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 335.8334075408 Hartrees. One-electron integrals computed using PRISM. NBasis= 621 RedAO= T EigKep= 2.22D-06 NBF= 621 NBsUse= 621 1.00D-06 EigRej= -1.00D+00 NBFU= 621 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 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(UwB97XD) = -311.631893712 A.U. after 16 cycles NFock= 16 Conv=0.80D-08 -V/T= 2.0071 = 0.0000 = 0.0000 = 0.5000 = 0.7588 S= 0.5044 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7588, after 0.7500 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 621 NBasis= 621 NAE= 29 NBE= 28 NFC= 0 NFV= 0 NROrb= 621 NOA= 29 NOB= 28 NVA= 592 NVB= 593 **** Warning!!: The largest alpha MO coefficient is 0.10180326D+03 **** Warning!!: The largest beta MO coefficient is 0.99634467D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 5.36D-14 1.59D-09 XBig12= 1.48D-01 1.06D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 5.36D-14 1.59D-09 XBig12= 5.72D-03 1.52D-02. 57 vectors produced by pass 2 Test12= 5.36D-14 1.59D-09 XBig12= 1.85D-04 2.18D-03. 57 vectors produced by pass 3 Test12= 5.36D-14 1.59D-09 XBig12= 2.99D-06 2.00D-04. 57 vectors produced by pass 4 Test12= 5.36D-14 1.59D-09 XBig12= 3.16D-08 1.63D-05. 57 vectors produced by pass 5 Test12= 5.36D-14 1.59D-09 XBig12= 4.03D-10 1.58D-06. 57 vectors produced by pass 6 Test12= 5.36D-14 1.59D-09 XBig12= 4.40D-12 1.69D-07. 37 vectors produced by pass 7 Test12= 5.36D-14 1.59D-09 XBig12= 5.02D-14 1.88D-08. 18 vectors produced by pass 8 Test12= 5.36D-14 1.59D-09 XBig12= 1.71D-14 7.42D-09. 6 vectors produced by pass 9 Test12= 5.36D-14 1.59D-09 XBig12= 2.99D-15 3.01D-09. 6 vectors produced by pass 10 Test12= 5.36D-14 1.59D-09 XBig12= 8.71D-15 7.05D-09. 3 vectors produced by pass 11 Test12= 5.36D-14 1.59D-09 XBig12= 2.88D-15 3.30D-09. 3 vectors produced by pass 12 Test12= 5.36D-14 1.59D-09 XBig12= 2.55D-15 3.86D-09. 2 vectors produced by pass 13 Test12= 5.36D-14 1.59D-09 XBig12= 9.81D-16 2.26D-09. InvSVY: IOpt=1 It= 1 EMax= 8.33D-16 Solved reduced A of dimension 474 with 63 vectors. 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: Alpha Orbitals: 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 2-A. Alpha occ. eigenvalues -- -19.25039 -10.34254 -10.30394 -10.29734 -10.29020 Alpha occ. eigenvalues -- -10.27381 -10.27034 -1.10236 -0.90269 -0.86873 Alpha occ. eigenvalues -- -0.78596 -0.78112 -0.70051 -0.64138 -0.58933 Alpha occ. eigenvalues -- -0.55945 -0.53862 -0.52553 -0.50422 -0.48653 Alpha occ. eigenvalues -- -0.47239 -0.46005 -0.45369 -0.44202 -0.43239 Alpha occ. eigenvalues -- -0.41603 -0.41551 -0.34799 -0.31290 Alpha virt. eigenvalues -- 0.02895 0.03706 0.03850 0.04077 0.05342 Alpha virt. eigenvalues -- 0.05531 0.05702 0.05952 0.06292 0.07644 Alpha virt. eigenvalues -- 0.08030 0.08224 0.08404 0.10728 0.11298 Alpha virt. eigenvalues -- 0.11501 0.11930 0.12171 0.12656 0.12922 Alpha virt. eigenvalues -- 0.13554 0.13661 0.13979 0.14443 0.14697 Alpha virt. eigenvalues -- 0.15038 0.15879 0.16397 0.16789 0.17106 Alpha virt. eigenvalues -- 0.17440 0.18545 0.18718 0.18998 0.19599 Alpha virt. eigenvalues -- 0.20162 0.21738 0.22453 0.23047 0.23870 Alpha virt. eigenvalues -- 0.24107 0.24591 0.25304 0.26293 0.26657 Alpha virt. eigenvalues -- 0.27209 0.27443 0.27647 0.28082 0.28716 Alpha virt. eigenvalues -- 0.29364 0.30030 0.30339 0.31215 0.31448 Alpha virt. eigenvalues -- 0.31949 0.32479 0.33086 0.33706 0.33869 Alpha virt. eigenvalues -- 0.34711 0.35454 0.35917 0.35959 0.36624 Alpha virt. eigenvalues -- 0.36762 0.37355 0.37782 0.38397 0.38596 Alpha virt. eigenvalues -- 0.39278 0.39614 0.39673 0.40388 0.40925 Alpha virt. eigenvalues -- 0.41224 0.41637 0.42278 0.42848 0.43165 Alpha virt. eigenvalues -- 0.43521 0.44050 0.44505 0.44886 0.45339 Alpha virt. eigenvalues -- 0.45620 0.46055 0.46254 0.47091 0.47545 Alpha virt. eigenvalues -- 0.47745 0.48304 0.48960 0.49040 0.49645 Alpha virt. eigenvalues -- 0.50860 0.51799 0.52425 0.53000 0.53697 Alpha virt. eigenvalues -- 0.53987 0.54300 0.55213 0.55601 0.56049 Alpha virt. eigenvalues -- 0.56866 0.57458 0.57602 0.57881 0.58717 Alpha virt. eigenvalues -- 0.59522 0.59774 0.60286 0.60941 0.61338 Alpha virt. eigenvalues -- 0.61849 0.62739 0.63323 0.63605 0.64013 Alpha virt. eigenvalues -- 0.64889 0.65412 0.66538 0.67364 0.68297 Alpha virt. eigenvalues -- 0.69007 0.69913 0.70788 0.72038 0.72604 Alpha virt. eigenvalues -- 0.73496 0.73944 0.74643 0.75995 0.76544 Alpha virt. eigenvalues -- 0.76877 0.77775 0.77972 0.79437 0.79607 Alpha virt. eigenvalues -- 0.80265 0.80667 0.81312 0.82035 0.82722 Alpha virt. eigenvalues -- 0.83096 0.83715 0.83928 0.84490 0.85320 Alpha virt. eigenvalues -- 0.85529 0.86630 0.87815 0.88509 0.89173 Alpha virt. eigenvalues -- 0.89235 0.90277 0.90774 0.91951 0.92497 Alpha virt. eigenvalues -- 0.92757 0.93134 0.93790 0.94444 0.95401 Alpha virt. eigenvalues -- 0.95544 0.96787 0.97506 0.98273 0.98551 Alpha virt. eigenvalues -- 0.99070 0.99737 1.00069 1.00370 1.01075 Alpha virt. eigenvalues -- 1.02028 1.02903 1.04254 1.05135 1.05572 Alpha virt. eigenvalues -- 1.06389 1.06676 1.07491 1.08408 1.09523 Alpha virt. eigenvalues -- 1.09957 1.11155 1.11509 1.12208 1.13139 Alpha virt. eigenvalues -- 1.13406 1.14711 1.14803 1.15545 1.15934 Alpha virt. eigenvalues -- 1.16930 1.17464 1.18479 1.19443 1.19798 Alpha virt. eigenvalues -- 1.20494 1.21250 1.22726 1.22901 1.23416 Alpha virt. eigenvalues -- 1.24480 1.24911 1.25772 1.27204 1.28033 Alpha virt. eigenvalues -- 1.28728 1.29468 1.29798 1.30972 1.32037 Alpha virt. eigenvalues -- 1.33312 1.35113 1.35376 1.36096 1.36674 Alpha virt. eigenvalues -- 1.37306 1.38119 1.38519 1.39817 1.40328 Alpha virt. eigenvalues -- 1.41372 1.42060 1.42600 1.43364 1.44081 Alpha virt. eigenvalues -- 1.44309 1.45481 1.45877 1.46713 1.47503 Alpha virt. eigenvalues -- 1.48971 1.50219 1.50503 1.50998 1.52586 Alpha virt. eigenvalues -- 1.52720 1.53912 1.54317 1.54509 1.55287 Alpha virt. eigenvalues -- 1.55591 1.57693 1.58132 1.58558 1.59182 Alpha virt. eigenvalues -- 1.59765 1.60211 1.61321 1.62063 1.62397 Alpha virt. eigenvalues -- 1.63207 1.64073 1.64875 1.65404 1.66194 Alpha virt. eigenvalues -- 1.66359 1.66951 1.67711 1.68005 1.69673 Alpha virt. eigenvalues -- 1.70779 1.71718 1.72476 1.73425 1.73855 Alpha virt. eigenvalues -- 1.74255 1.75860 1.76351 1.77249 1.77381 Alpha virt. eigenvalues -- 1.78299 1.79268 1.80602 1.80796 1.81191 Alpha virt. eigenvalues -- 1.82199 1.82366 1.83549 1.85084 1.85943 Alpha virt. eigenvalues -- 1.86822 1.87877 1.88663 1.88907 1.89967 Alpha virt. eigenvalues -- 1.91232 1.91891 1.93027 1.93981 1.95800 Alpha virt. eigenvalues -- 1.96132 1.97586 1.98025 1.98772 2.01360 Alpha virt. eigenvalues -- 2.01987 2.02232 2.03216 2.04331 2.05032 Alpha virt. eigenvalues -- 2.05282 2.06716 2.08518 2.09202 2.10090 Alpha virt. eigenvalues -- 2.11712 2.12693 2.13931 2.14833 2.15422 Alpha virt. eigenvalues -- 2.16270 2.17145 2.17758 2.19211 2.20949 Alpha virt. eigenvalues -- 2.21700 2.23614 2.25110 2.25268 2.26270 Alpha virt. eigenvalues -- 2.26758 2.27719 2.29000 2.29807 2.31346 Alpha virt. eigenvalues -- 2.33279 2.33633 2.35581 2.36687 2.38722 Alpha virt. eigenvalues -- 2.39061 2.41461 2.43302 2.46513 2.47213 Alpha virt. eigenvalues -- 2.48462 2.52400 2.57002 2.57436 2.58564 Alpha virt. eigenvalues -- 2.64275 2.66633 2.67799 2.69716 2.70927 Alpha virt. eigenvalues -- 2.73773 2.79674 2.82242 2.84695 2.88541 Alpha virt. eigenvalues -- 2.91250 2.94633 2.97786 3.00429 3.03976 Alpha virt. eigenvalues -- 3.06242 3.07721 3.10109 3.11488 3.17854 Alpha virt. eigenvalues -- 3.18658 3.21510 3.23667 3.26405 3.27333 Alpha virt. eigenvalues -- 3.27891 3.30545 3.32170 3.32291 3.33068 Alpha virt. eigenvalues -- 3.34944 3.35652 3.37772 3.40529 3.40968 Alpha virt. eigenvalues -- 3.42440 3.43879 3.45558 3.46115 3.47367 Alpha virt. eigenvalues -- 3.48732 3.49701 3.51174 3.51253 3.52418 Alpha virt. eigenvalues -- 3.53573 3.54609 3.55434 3.56006 3.57338 Alpha virt. eigenvalues -- 3.58263 3.59244 3.61106 3.61854 3.62502 Alpha virt. eigenvalues -- 3.63967 3.65070 3.66289 3.68651 3.69656 Alpha virt. eigenvalues -- 3.69939 3.70603 3.72009 3.72927 3.73523 Alpha virt. eigenvalues -- 3.75680 3.76930 3.78124 3.78680 3.78812 Alpha virt. eigenvalues -- 3.79260 3.81258 3.81533 3.82014 3.83138 Alpha virt. eigenvalues -- 3.84327 3.85527 3.87509 3.88177 3.89397 Alpha virt. eigenvalues -- 3.91115 3.91758 3.92859 3.95287 3.96221 Alpha virt. eigenvalues -- 3.98551 3.98965 4.00037 4.00624 4.02238 Alpha virt. eigenvalues -- 4.02927 4.04752 4.06142 4.06538 4.07953 Alpha virt. eigenvalues -- 4.08657 4.10029 4.11734 4.12552 4.14277 Alpha virt. eigenvalues -- 4.15066 4.17067 4.17660 4.18306 4.19380 Alpha virt. eigenvalues -- 4.20391 4.23126 4.23801 4.24691 4.26469 Alpha virt. eigenvalues -- 4.26980 4.29309 4.30325 4.31368 4.34873 Alpha virt. eigenvalues -- 4.35989 4.37614 4.39114 4.40290 4.42800 Alpha virt. eigenvalues -- 4.43054 4.45161 4.47389 4.47800 4.48950 Alpha virt. eigenvalues -- 4.51040 4.52784 4.54078 4.55698 4.57673 Alpha virt. eigenvalues -- 4.59995 4.60238 4.61771 4.62817 4.64184 Alpha virt. eigenvalues -- 4.65984 4.67050 4.68124 4.69685 4.70891 Alpha virt. eigenvalues -- 4.72644 4.73507 4.75636 4.76152 4.77158 Alpha virt. eigenvalues -- 4.78813 4.79706 4.82398 4.82772 4.84239 Alpha virt. eigenvalues -- 4.87338 4.88223 4.89624 4.91265 4.93501 Alpha virt. eigenvalues -- 4.95907 4.97254 4.98804 5.00964 5.01595 Alpha virt. eigenvalues -- 5.02517 5.05083 5.05974 5.07129 5.09655 Alpha virt. eigenvalues -- 5.10169 5.11785 5.12990 5.14403 5.14990 Alpha virt. eigenvalues -- 5.17910 5.19288 5.19509 5.20847 5.22034 Alpha virt. eigenvalues -- 5.24924 5.25494 5.28408 5.28827 5.29781 Alpha virt. eigenvalues -- 5.31114 5.31538 5.33200 5.36196 5.37591 Alpha virt. eigenvalues -- 5.38342 5.41119 5.43336 5.43877 5.46322 Alpha virt. eigenvalues -- 5.48608 5.50835 5.53108 5.54918 5.57612 Alpha virt. eigenvalues -- 5.59698 5.61810 5.62280 5.64057 5.66296 Alpha virt. eigenvalues -- 5.70991 5.78383 5.79607 5.80695 5.81591 Alpha virt. eigenvalues -- 5.83237 5.85577 5.88341 5.91372 5.95588 Alpha virt. eigenvalues -- 5.97335 5.98004 6.00237 6.03125 6.08326 Alpha virt. eigenvalues -- 6.09954 6.11055 6.19921 6.29542 6.40309 Alpha virt. eigenvalues -- 6.50240 6.57186 6.57611 6.60442 6.63657 Alpha virt. eigenvalues -- 6.67470 6.71505 6.72419 6.75913 6.78325 Alpha virt. eigenvalues -- 6.83988 6.93871 7.08634 7.16373 7.28274 Alpha virt. eigenvalues -- 7.39546 7.55544 7.68529 7.88646 8.20385 Alpha virt. eigenvalues -- 15.78861 17.10497 17.25976 17.49245 17.74336 Alpha virt. eigenvalues -- 17.94767 18.97327 Beta occ. eigenvalues -- -19.23847 -10.34284 -10.29764 -10.29663 -10.28956 Beta occ. eigenvalues -- -10.27313 -10.27036 -1.07424 -0.89459 -0.85987 Beta occ. eigenvalues -- -0.78431 -0.77133 -0.68921 -0.63208 -0.57431 Beta occ. eigenvalues -- -0.55292 -0.53227 -0.52141 -0.49916 -0.48092 Beta occ. eigenvalues -- -0.46051 -0.44966 -0.44317 -0.43999 -0.41967 Beta occ. eigenvalues -- -0.41364 -0.39546 -0.33646 Beta virt. eigenvalues -- -0.04277 0.03051 0.03871 0.03910 0.04203 Beta virt. eigenvalues -- 0.05445 0.05650 0.05800 0.05994 0.06416 Beta virt. eigenvalues -- 0.07725 0.08144 0.08393 0.08481 0.10842 Beta virt. eigenvalues -- 0.11430 0.11641 0.12077 0.12213 0.12814 Beta virt. eigenvalues -- 0.12973 0.13674 0.13733 0.14083 0.14544 Beta virt. eigenvalues -- 0.14780 0.15202 0.16032 0.16588 0.16969 Beta virt. eigenvalues -- 0.17237 0.17500 0.18638 0.18812 0.19161 Beta virt. eigenvalues -- 0.19738 0.20256 0.21829 0.22528 0.23230 Beta virt. eigenvalues -- 0.24037 0.24281 0.24790 0.25399 0.26409 Beta virt. eigenvalues -- 0.26898 0.27290 0.27669 0.27869 0.28242 Beta virt. eigenvalues -- 0.28888 0.29475 0.30170 0.30475 0.31518 Beta virt. eigenvalues -- 0.31543 0.32042 0.32681 0.33167 0.33853 Beta virt. eigenvalues -- 0.33993 0.34845 0.35532 0.36048 0.36118 Beta virt. eigenvalues -- 0.36707 0.36923 0.37569 0.37922 0.38530 Beta virt. eigenvalues -- 0.38943 0.39454 0.39781 0.39834 0.40509 Beta virt. eigenvalues -- 0.41144 0.41403 0.41763 0.42515 0.42999 Beta virt. eigenvalues -- 0.43260 0.43700 0.44224 0.44688 0.45104 Beta virt. eigenvalues -- 0.45406 0.45747 0.46147 0.46329 0.47178 Beta virt. eigenvalues -- 0.47641 0.47868 0.48383 0.49078 0.49279 Beta virt. eigenvalues -- 0.50205 0.51172 0.52059 0.52606 0.53128 Beta virt. eigenvalues -- 0.53818 0.54110 0.54507 0.55355 0.55689 Beta virt. eigenvalues -- 0.56099 0.56978 0.57521 0.57637 0.57967 Beta virt. eigenvalues -- 0.58721 0.59629 0.59776 0.60330 0.61091 Beta virt. eigenvalues -- 0.61394 0.61991 0.62804 0.63572 0.63801 Beta virt. eigenvalues -- 0.64172 0.64917 0.65547 0.66641 0.67403 Beta virt. eigenvalues -- 0.68549 0.69059 0.69999 0.71084 0.72121 Beta virt. eigenvalues -- 0.72854 0.73593 0.74082 0.74738 0.76116 Beta virt. eigenvalues -- 0.76655 0.76981 0.77859 0.78427 0.79671 Beta virt. eigenvalues -- 0.79737 0.80339 0.80767 0.81397 0.82135 Beta virt. eigenvalues -- 0.82910 0.83191 0.83793 0.84076 0.84558 Beta virt. eigenvalues -- 0.85496 0.85647 0.86735 0.87899 0.88577 Beta virt. eigenvalues -- 0.89285 0.89330 0.90350 0.90823 0.92014 Beta virt. eigenvalues -- 0.92638 0.92820 0.93234 0.93826 0.94519 Beta virt. eigenvalues -- 0.95456 0.95607 0.96873 0.97768 0.98377 Beta virt. eigenvalues -- 0.98630 0.99209 0.99778 1.00243 1.00470 Beta virt. eigenvalues -- 1.01151 1.02120 1.02983 1.04375 1.05254 Beta virt. eigenvalues -- 1.05731 1.06429 1.06756 1.07543 1.08519 Beta virt. eigenvalues -- 1.09610 1.10026 1.11338 1.11561 1.12247 Beta virt. eigenvalues -- 1.13225 1.13460 1.14775 1.14984 1.15580 Beta virt. eigenvalues -- 1.16024 1.17038 1.17523 1.18539 1.19514 Beta virt. eigenvalues -- 1.19861 1.20642 1.21447 1.22769 1.23011 Beta virt. eigenvalues -- 1.23456 1.24566 1.24949 1.25907 1.27287 Beta virt. eigenvalues -- 1.28141 1.28839 1.29564 1.29890 1.31050 Beta virt. eigenvalues -- 1.32226 1.33523 1.35174 1.35422 1.36155 Beta virt. eigenvalues -- 1.36732 1.37390 1.38196 1.38612 1.39862 Beta virt. eigenvalues -- 1.40415 1.41432 1.42160 1.42655 1.43427 Beta virt. eigenvalues -- 1.44172 1.44367 1.45556 1.46008 1.46930 Beta virt. eigenvalues -- 1.47650 1.49072 1.50278 1.50755 1.51263 Beta virt. eigenvalues -- 1.52646 1.52785 1.54073 1.54423 1.54646 Beta virt. eigenvalues -- 1.55461 1.55808 1.57778 1.58333 1.58669 Beta virt. eigenvalues -- 1.59254 1.59878 1.60369 1.61486 1.62197 Beta virt. eigenvalues -- 1.62512 1.63312 1.64213 1.65003 1.65525 Beta virt. eigenvalues -- 1.66335 1.66518 1.67051 1.67908 1.68138 Beta virt. eigenvalues -- 1.69815 1.70903 1.71872 1.72649 1.73548 Beta virt. eigenvalues -- 1.73997 1.74426 1.76002 1.76491 1.77369 Beta virt. eigenvalues -- 1.77456 1.78428 1.79476 1.80733 1.81056 Beta virt. eigenvalues -- 1.81332 1.82388 1.82521 1.83729 1.85271 Beta virt. eigenvalues -- 1.86089 1.87040 1.88120 1.88796 1.89020 Beta virt. eigenvalues -- 1.90281 1.91463 1.91984 1.93144 1.94175 Beta virt. eigenvalues -- 1.95972 1.96487 1.97746 1.98113 1.99050 Beta virt. eigenvalues -- 2.01574 2.02215 2.02352 2.03314 2.04565 Beta virt. eigenvalues -- 2.05226 2.05572 2.06879 2.08653 2.09311 Beta virt. eigenvalues -- 2.10278 2.12070 2.12904 2.14097 2.15131 Beta virt. eigenvalues -- 2.15694 2.16468 2.17357 2.18004 2.19420 Beta virt. eigenvalues -- 2.21349 2.21832 2.23769 2.25246 2.25499 Beta virt. eigenvalues -- 2.26464 2.27130 2.27873 2.29315 2.30002 Beta virt. eigenvalues -- 2.31579 2.33389 2.33799 2.35725 2.37170 Beta virt. eigenvalues -- 2.38960 2.39280 2.41611 2.43503 2.46694 Beta virt. eigenvalues -- 2.47305 2.48633 2.52546 2.57213 2.57729 Beta virt. eigenvalues -- 2.58921 2.64660 2.67282 2.68210 2.69936 Beta virt. eigenvalues -- 2.71434 2.74062 2.80497 2.82850 2.85460 Beta virt. eigenvalues -- 2.89254 2.91760 2.94939 2.98071 3.00875 Beta virt. eigenvalues -- 3.04722 3.06568 3.07971 3.10579 3.11827 Beta virt. eigenvalues -- 3.18156 3.18994 3.21862 3.24376 3.26672 Beta virt. eigenvalues -- 3.27666 3.28167 3.30758 3.32462 3.32714 Beta virt. eigenvalues -- 3.33272 3.35069 3.36220 3.37887 3.40834 Beta virt. eigenvalues -- 3.41365 3.42973 3.44449 3.45778 3.46473 Beta virt. eigenvalues -- 3.47647 3.49286 3.49923 3.51426 3.51935 Beta virt. eigenvalues -- 3.52652 3.53975 3.54976 3.55728 3.56286 Beta virt. eigenvalues -- 3.57489 3.58476 3.59436 3.61272 3.62032 Beta virt. eigenvalues -- 3.62758 3.64208 3.65438 3.66577 3.68930 Beta virt. eigenvalues -- 3.69918 3.70109 3.70800 3.72239 3.73363 Beta virt. eigenvalues -- 3.73791 3.76154 3.77233 3.78280 3.78948 Beta virt. eigenvalues -- 3.79202 3.79451 3.81471 3.81859 3.82231 Beta virt. eigenvalues -- 3.83344 3.84655 3.85921 3.87875 3.88618 Beta virt. eigenvalues -- 3.89973 3.91337 3.92041 3.93085 3.95538 Beta virt. eigenvalues -- 3.96415 3.98746 3.99265 4.00358 4.00883 Beta virt. eigenvalues -- 4.02472 4.03185 4.05034 4.06274 4.07070 Beta virt. eigenvalues -- 4.08048 4.08896 4.10297 4.11989 4.12716 Beta virt. eigenvalues -- 4.14579 4.15471 4.17297 4.17961 4.18725 Beta virt. eigenvalues -- 4.19649 4.20891 4.23375 4.24025 4.24951 Beta virt. eigenvalues -- 4.26956 4.27440 4.29702 4.30565 4.31657 Beta virt. eigenvalues -- 4.35239 4.36145 4.37870 4.39355 4.40511 Beta virt. eigenvalues -- 4.42954 4.43346 4.45461 4.47528 4.48056 Beta virt. eigenvalues -- 4.49085 4.51242 4.52909 4.54402 4.55888 Beta virt. eigenvalues -- 4.57784 4.60194 4.60442 4.61998 4.63121 Beta virt. eigenvalues -- 4.64295 4.66090 4.67208 4.68369 4.69748 Beta virt. eigenvalues -- 4.71153 4.72809 4.73592 4.75742 4.76387 Beta virt. eigenvalues -- 4.77341 4.78889 4.80002 4.82661 4.82922 Beta virt. eigenvalues -- 4.84415 4.87494 4.88477 4.90017 4.91608 Beta virt. eigenvalues -- 4.93622 4.96111 4.97409 4.99005 5.01146 Beta virt. eigenvalues -- 5.01774 5.02740 5.05274 5.06111 5.07218 Beta virt. eigenvalues -- 5.09854 5.10277 5.12002 5.13154 5.14652 Beta virt. eigenvalues -- 5.15127 5.18192 5.19532 5.19618 5.21281 Beta virt. eigenvalues -- 5.22287 5.25175 5.25629 5.28724 5.29020 Beta virt. eigenvalues -- 5.30008 5.31330 5.31757 5.33382 5.36371 Beta virt. eigenvalues -- 5.37865 5.38470 5.41318 5.43531 5.43975 Beta virt. eigenvalues -- 5.46602 5.48712 5.51044 5.53343 5.55015 Beta virt. eigenvalues -- 5.57700 5.60003 5.61902 5.62725 5.64271 Beta virt. eigenvalues -- 5.66986 5.71358 5.78742 5.79997 5.80838 Beta virt. eigenvalues -- 5.81768 5.83443 5.85748 5.88440 5.91727 Beta virt. eigenvalues -- 5.96114 5.97453 5.98259 6.00722 6.03258 Beta virt. eigenvalues -- 6.08701 6.10108 6.11911 6.20822 6.29736 Beta virt. eigenvalues -- 6.40557 6.50824 6.57287 6.57956 6.61518 Beta virt. eigenvalues -- 6.64176 6.67621 6.72251 6.72916 6.77504 Beta virt. eigenvalues -- 6.79603 6.85262 6.96351 7.10257 7.18627 Beta virt. eigenvalues -- 7.31712 7.42361 7.56970 7.72190 7.91902 Beta virt. eigenvalues -- 8.23804 15.80226 17.10546 17.26158 17.49927 Beta virt. eigenvalues -- 17.74454 17.95076 18.97387 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.782232 0.409026 0.465627 0.439096 -0.552150 0.028341 2 H 0.409026 0.347342 0.007895 -0.003157 -0.047165 -0.005980 3 H 0.465627 0.007895 0.359114 0.012045 -0.063001 -0.016265 4 H 0.439096 -0.003157 0.012045 0.362794 -0.053496 0.004063 5 C -0.552150 -0.047165 -0.063001 -0.053496 5.330999 0.059947 6 C 0.028341 -0.005980 -0.016265 0.004063 0.059947 5.891035 7 H -0.000654 -0.000248 -0.000352 0.002577 0.010627 0.319496 8 H -0.062805 -0.005287 -0.016467 -0.003970 -0.025619 0.429499 9 C -0.006118 0.005491 0.000197 -0.002012 0.007895 0.152098 10 H -0.003040 0.000326 -0.000371 -0.000254 -0.012829 0.013684 11 H -0.000238 0.000522 -0.000430 0.000059 -0.004175 -0.063277 12 C 0.011881 -0.001673 0.004315 0.003221 0.081202 0.073967 13 H 0.002490 -0.000061 0.000241 0.000264 0.004296 0.006771 14 H 0.002038 -0.000058 0.000547 0.000189 0.015189 0.007405 15 H -0.031090 0.002089 -0.006920 -0.005016 -0.014677 0.024310 16 C -0.068415 -0.002389 -0.000432 -0.032557 -0.218122 -0.119644 17 H 0.021412 0.000635 0.002356 -0.000782 -0.094960 -0.046088 18 H -0.018975 -0.002039 -0.001022 -0.001938 0.029411 -0.002880 19 H -0.031993 -0.001267 -0.003007 -0.008757 -0.035268 0.003801 20 O 0.021236 -0.000669 0.013664 0.018883 -0.615625 0.050726 7 8 9 10 11 12 1 C -0.000654 -0.062805 -0.006118 -0.003040 -0.000238 0.011881 2 H -0.000248 -0.005287 0.005491 0.000326 0.000522 -0.001673 3 H -0.000352 -0.016467 0.000197 -0.000371 -0.000430 0.004315 4 H 0.002577 -0.003970 -0.002012 -0.000254 0.000059 0.003221 5 C 0.010627 -0.025619 0.007895 -0.012829 -0.004175 0.081202 6 C 0.319496 0.429499 0.152098 0.013684 -0.063277 0.073967 7 H 0.501364 -0.034907 -0.113517 0.003297 -0.018192 0.014614 8 H -0.034907 0.439427 -0.027785 0.005526 -0.007686 -0.014966 9 C -0.113517 -0.027785 5.586037 0.385965 0.470708 0.039228 10 H 0.003297 0.005526 0.385965 0.387708 -0.027342 0.016086 11 H -0.018192 -0.007686 0.470708 -0.027342 0.494790 -0.097049 12 C 0.014614 -0.014966 0.039228 0.016086 -0.097049 5.923775 13 H -0.000833 0.006231 -0.042692 0.003944 -0.021424 0.480356 14 H -0.001931 0.000433 -0.046867 -0.006204 -0.004815 0.457780 15 H 0.000565 0.006620 0.024526 0.001576 0.013933 0.018673 16 C 0.008157 0.011996 -0.028663 0.024837 0.001104 -0.040517 17 H 0.000397 -0.002513 -0.002019 -0.000143 -0.001231 0.005630 18 H -0.005536 0.003740 0.002714 0.001129 0.000278 -0.000700 19 H -0.001276 0.002672 0.002186 0.001715 -0.000187 -0.002103 20 O 0.005405 -0.011989 0.020801 0.005367 0.007020 -0.198369 13 14 15 16 17 18 1 C 0.002490 0.002038 -0.031090 -0.068415 0.021412 -0.018975 2 H -0.000061 -0.000058 0.002089 -0.002389 0.000635 -0.002039 3 H 0.000241 0.000547 -0.006920 -0.000432 0.002356 -0.001022 4 H 0.000264 0.000189 -0.005016 -0.032557 -0.000782 -0.001938 5 C 0.004296 0.015189 -0.014677 -0.218122 -0.094960 0.029411 6 C 0.006771 0.007405 0.024310 -0.119644 -0.046088 -0.002880 7 H -0.000833 -0.001931 0.000565 0.008157 0.000397 -0.005536 8 H 0.006231 0.000433 0.006620 0.011996 -0.002513 0.003740 9 C -0.042692 -0.046867 0.024526 -0.028663 -0.002019 0.002714 10 H 0.003944 -0.006204 0.001576 0.024837 -0.000143 0.001129 11 H -0.021424 -0.004815 0.013933 0.001104 -0.001231 0.000278 12 C 0.480356 0.457780 0.018673 -0.040517 0.005630 -0.000700 13 H 0.400880 0.021977 -0.045708 -0.000484 0.001037 -0.000191 14 H 0.021977 0.411034 -0.059661 -0.009836 0.001309 -0.000416 15 H -0.045708 -0.059661 0.536347 0.013368 -0.001959 -0.003561 16 C -0.000484 -0.009836 0.013368 6.412946 0.432069 0.368415 17 H 0.001037 0.001309 -0.001959 0.432069 0.371181 -0.007249 18 H -0.000191 -0.000416 -0.003561 0.368415 -0.007249 0.350856 19 H 0.000100 -0.000029 0.007555 0.465113 0.002223 0.004528 20 O -0.050594 -0.037590 0.099748 0.139229 0.022135 -0.001949 19 20 1 C -0.031993 0.021236 2 H -0.001267 -0.000669 3 H -0.003007 0.013664 4 H -0.008757 0.018883 5 C -0.035268 -0.615625 6 C 0.003801 0.050726 7 H -0.001276 0.005405 8 H 0.002672 -0.011989 9 C 0.002186 0.020801 10 H 0.001715 0.005367 11 H -0.000187 0.007020 12 C -0.002103 -0.198369 13 H 0.000100 -0.050594 14 H -0.000029 -0.037590 15 H 0.007555 0.099748 16 C 0.465113 0.139229 17 H 0.002223 0.022135 18 H 0.004528 -0.001949 19 H 0.363868 -0.010604 20 O -0.010604 9.550089 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.048996 -0.002930 0.004456 0.003186 -0.012595 -0.000365 2 H -0.002930 0.009473 -0.003332 -0.007312 0.003864 -0.001247 3 H 0.004456 -0.003332 0.002745 0.003377 -0.004072 -0.000387 4 H 0.003186 -0.007312 0.003377 0.007536 -0.007805 0.001712 5 C -0.012595 0.003864 -0.004072 -0.007805 0.049363 -0.021449 6 C -0.000365 -0.001247 -0.000387 0.001712 -0.021449 0.051207 7 H 0.000529 -0.001165 0.000867 0.000241 0.008435 -0.006666 8 H -0.000842 0.000464 -0.001229 -0.000150 -0.004777 0.002889 9 C -0.002465 0.002528 -0.001327 -0.001646 -0.028229 0.011535 10 H -0.000296 0.000295 -0.000159 -0.000171 -0.005149 0.001602 11 H -0.000137 0.000145 -0.000129 -0.000041 -0.005025 -0.001524 12 C 0.003200 -0.002515 0.001955 0.002408 0.082275 -0.008549 13 H 0.000521 -0.000211 0.000257 0.000187 0.004299 -0.000437 14 H 0.000341 -0.000222 0.000265 0.000204 0.011588 -0.000669 15 H -0.002844 0.001799 -0.001386 -0.001730 -0.046291 0.006260 16 C 0.005555 0.003993 -0.000713 -0.003563 0.012959 0.003411 17 H 0.000968 -0.000362 0.000215 0.000414 0.004802 0.001615 18 H -0.000147 -0.000388 -0.000078 0.000221 0.001859 0.000115 19 H -0.000926 0.000395 -0.000177 -0.000815 -0.004152 -0.000587 20 O -0.001968 -0.003697 0.000938 0.008065 -0.075899 0.014285 7 8 9 10 11 12 1 C 0.000529 -0.000842 -0.002465 -0.000296 -0.000137 0.003200 2 H -0.001165 0.000464 0.002528 0.000295 0.000145 -0.002515 3 H 0.000867 -0.001229 -0.001327 -0.000159 -0.000129 0.001955 4 H 0.000241 -0.000150 -0.001646 -0.000171 -0.000041 0.002408 5 C 0.008435 -0.004777 -0.028229 -0.005149 -0.005025 0.082275 6 C -0.006666 0.002889 0.011535 0.001602 -0.001524 -0.008549 7 H 0.001155 -0.002588 0.001781 0.000456 -0.000891 0.000876 8 H -0.002588 0.002247 -0.000570 -0.000070 0.000200 0.002063 9 C 0.001781 -0.000570 -0.006218 -0.000906 0.019596 -0.083619 10 H 0.000456 -0.000070 -0.000906 0.004541 -0.003005 -0.004089 11 H -0.000891 0.000200 0.019596 -0.003005 0.026541 -0.006043 12 C 0.000876 0.002063 -0.083619 -0.004089 -0.006043 0.819088 13 H 0.000008 0.000287 -0.001445 -0.000412 -0.000349 0.014994 14 H 0.000420 -0.000445 -0.001132 -0.002133 -0.000740 0.031818 15 H 0.000677 -0.000429 0.020934 0.004540 0.001746 -0.081901 16 C -0.001341 -0.000567 0.004944 0.000857 -0.000486 -0.008497 17 H -0.000543 0.000033 -0.001245 -0.001250 -0.000140 0.005137 18 H -0.000299 0.000140 -0.000214 0.000036 -0.000051 0.000073 19 H 0.000071 0.000024 0.000415 0.000102 0.000000 -0.000771 20 O -0.004412 0.003629 0.023636 0.004273 0.002996 -0.140160 13 14 15 16 17 18 1 C 0.000521 0.000341 -0.002844 0.005555 0.000968 -0.000147 2 H -0.000211 -0.000222 0.001799 0.003993 -0.000362 -0.000388 3 H 0.000257 0.000265 -0.001386 -0.000713 0.000215 -0.000078 4 H 0.000187 0.000204 -0.001730 -0.003563 0.000414 0.000221 5 C 0.004299 0.011588 -0.046291 0.012959 0.004802 0.001859 6 C -0.000437 -0.000669 0.006260 0.003411 0.001615 0.000115 7 H 0.000008 0.000420 0.000677 -0.001341 -0.000543 -0.000299 8 H 0.000287 -0.000445 -0.000429 -0.000567 0.000033 0.000140 9 C -0.001445 -0.001132 0.020934 0.004944 -0.001245 -0.000214 10 H -0.000412 -0.002133 0.004540 0.000857 -0.001250 0.000036 11 H -0.000349 -0.000740 0.001746 -0.000486 -0.000140 -0.000051 12 C 0.014994 0.031818 -0.081901 -0.008497 0.005137 0.000073 13 H -0.020976 0.003504 -0.002069 -0.000202 0.000363 -0.000012 14 H 0.003504 -0.017680 -0.013261 -0.001590 0.001280 -0.000130 15 H -0.002069 -0.013261 -0.092742 0.005829 -0.004729 0.000270 16 C -0.000202 -0.001590 0.005829 -0.012097 -0.005968 -0.002893 17 H 0.000363 0.001280 -0.004729 -0.005968 0.002264 0.000519 18 H -0.000012 -0.000130 0.000270 -0.002893 0.000519 0.001907 19 H -0.000038 -0.000016 0.000894 0.004085 -0.000506 -0.001000 20 O -0.006382 -0.018611 0.045144 -0.014033 -0.002321 -0.000590 19 20 1 C -0.000926 -0.001968 2 H 0.000395 -0.003697 3 H -0.000177 0.000938 4 H -0.000815 0.008065 5 C -0.004152 -0.075899 6 C -0.000587 0.014285 7 H 0.000071 -0.004412 8 H 0.000024 0.003629 9 C 0.000415 0.023636 10 H 0.000102 0.004273 11 H 0.000000 0.002996 12 C -0.000771 -0.140160 13 H -0.000038 -0.006382 14 H -0.000016 -0.018611 15 H 0.000894 0.045144 16 C 0.004085 -0.014033 17 H -0.000506 -0.002321 18 H -0.001000 -0.000590 19 H 0.002336 0.000799 20 O 0.000799 0.670516 Mulliken charges and spin densities: 1 2 1 C -1.407900 0.042239 2 H 0.296668 -0.000425 3 H 0.242267 0.002084 4 H 0.268747 0.004317 5 C 2.197521 -0.036000 6 C -0.811008 0.052752 7 H 0.310947 -0.002390 8 H 0.307850 0.000311 9 C -0.428174 -0.043646 10 H 0.199024 -0.000938 11 H 0.257634 0.032662 12 C -0.775351 0.627742 13 H 0.233398 -0.008114 14 H 0.249507 -0.007210 15 H 0.419284 -0.159288 16 C -1.356176 -0.010319 17 H 0.296562 0.000545 18 H 0.285384 -0.000665 19 H 0.240729 0.000133 20 O -1.026914 0.506209 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.600218 0.048215 5 C 2.197521 -0.036000 6 C -0.192211 0.050673 9 C 0.028484 -0.011923 12 C -0.292445 0.612419 16 C -0.533501 -0.010305 20 O -0.607630 0.346921 APT charges: 1 1 C -2.572149 2 H 0.655580 3 H 0.575229 4 H 0.705609 5 C 1.561976 6 C -1.230115 7 H 0.634368 8 H 0.557802 9 C -1.137542 10 H 0.448964 11 H 0.775209 12 C -1.596707 13 H 0.655473 14 H 0.733053 15 H 0.552007 16 C -2.149780 17 H 0.438283 18 H 0.654159 19 H 0.679452 20 O -0.940871 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.635731 5 C 1.561976 6 C -0.037945 9 C 0.086631 12 C -0.208180 16 C -0.377886 20 O -0.388864 Electronic spatial extent (au): = 846.7905 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.0266 Y= -1.8553 Z= -0.6075 Tot= 2.2057 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.6387 YY= -48.8880 ZZ= -45.6431 XY= -1.2786 XZ= -0.3092 YZ= -0.7582 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.0845 YY= -3.1647 ZZ= 0.0802 XY= -1.2786 XZ= -0.3092 YZ= -0.7582 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.4680 YYY= -2.5858 ZZZ= -0.0191 XYY= -1.7103 XXY= 4.1607 XXZ= 1.6627 XZZ= -2.4595 YZZ= 1.8196 YYZ= -2.0923 XYZ= 0.2304 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -668.4509 YYYY= -254.0623 ZZZZ= -246.2763 XXXY= 0.5352 XXXZ= 3.1740 YYYX= -4.8717 YYYZ= 1.0185 ZZZX= -0.6133 ZZZY= -0.4754 XXYY= -147.5456 XXZZ= -146.4572 YYZZ= -83.0559 XXYZ= 3.8382 YYXZ= -0.9213 ZZXY= 1.4932 N-N= 3.358334075408D+02 E-N=-1.396177531577D+03 KE= 3.094241680378D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 100.390 1.860 85.939 -0.592 1.660 82.054 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.03162 35.54809 12.68444 11.85757 2 H(1) 0.00187 8.36898 2.98626 2.79159 3 H(1) -0.00037 -1.65030 -0.58887 -0.55048 4 H(1) -0.00054 -2.40259 -0.85730 -0.80142 5 C(13) -0.01409 -15.84124 -5.65255 -5.28407 6 C(13) -0.00098 -1.10134 -0.39299 -0.36737 7 H(1) -0.00112 -5.02311 -1.79237 -1.67553 8 H(1) -0.00070 -3.13264 -1.11780 -1.04494 9 C(13) -0.01372 -15.41891 -5.50185 -5.14319 10 H(1) 0.00023 1.01533 0.36229 0.33868 11 H(1) 0.01692 75.64643 26.99253 25.23293 12 C(13) 0.08332 93.67030 33.42389 31.24505 13 H(1) -0.00431 -19.25320 -6.87002 -6.42218 14 H(1) -0.00306 -13.67842 -4.88080 -4.56263 15 H(1) -0.02115 -94.52234 -33.72792 -31.52926 16 C(13) -0.00198 -2.22323 -0.79330 -0.74159 17 H(1) 0.00006 0.26713 0.09532 0.08911 18 H(1) -0.00028 -1.24017 -0.44252 -0.41368 19 H(1) -0.00013 -0.56733 -0.20244 -0.18924 20 O(17) 0.05298 -32.11334 -11.45884 -10.71186 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.026150 -0.023442 -0.002709 2 Atom 0.001173 0.001734 -0.002907 3 Atom -0.000484 -0.004699 0.005183 4 Atom 0.010128 -0.004627 -0.005501 5 Atom 0.015540 0.003712 -0.019253 6 Atom 0.048702 -0.015613 -0.033089 7 Atom -0.000787 0.005656 -0.004869 8 Atom -0.003095 -0.003863 0.006959 9 Atom 0.002833 0.009895 -0.012729 10 Atom -0.004256 0.009944 -0.005687 11 Atom -0.003633 0.003552 0.000082 12 Atom 0.411110 -0.141115 -0.269995 13 Atom -0.003981 -0.001995 0.005976 14 Atom 0.007834 -0.034716 0.026882 15 Atom 0.210477 -0.094593 -0.115884 16 Atom -0.001499 0.004296 -0.002797 17 Atom -0.002294 0.002455 -0.000162 18 Atom -0.000373 0.002394 -0.002021 19 Atom 0.000572 -0.000692 0.000119 20 Atom 1.823638 -0.806461 -1.017178 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.005036 -0.033323 0.003305 2 Atom -0.003604 -0.002939 0.002304 3 Atom -0.000574 -0.006694 -0.001159 4 Atom 0.000101 -0.001436 0.001769 5 Atom -0.010344 -0.003736 0.006494 6 Atom 0.028533 0.008301 0.012803 7 Atom -0.003523 -0.001397 0.004946 8 Atom 0.000421 -0.001568 0.003048 9 Atom 0.016308 0.006076 0.010827 10 Atom 0.000037 0.000984 -0.002933 11 Atom 0.002479 0.004318 0.006207 12 Atom 0.382154 0.223092 0.114014 13 Atom 0.000682 0.025366 -0.035071 14 Atom 0.011303 -0.026444 0.012431 15 Atom 0.078362 0.011887 0.009296 16 Atom -0.004529 0.002247 -0.004554 17 Atom -0.001941 0.002226 -0.006116 18 Atom -0.002661 0.000935 -0.001793 19 Atom -0.003736 0.004056 -0.003971 20 Atom 0.773641 -0.051110 -0.016296 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0246 -3.300 -1.178 -1.101 0.5491 0.0031 0.8357 1 C(13) Bbb -0.0239 -3.213 -1.147 -1.072 0.0680 0.9965 -0.0484 Bcc 0.0485 6.513 2.324 2.173 0.8330 -0.0834 -0.5470 Baa -0.0045 -2.391 -0.853 -0.798 0.4080 -0.0998 0.9075 2 H(1) Bbb -0.0020 -1.086 -0.388 -0.362 0.6409 0.7392 -0.2069 Bcc 0.0065 3.477 1.241 1.160 -0.6502 0.6661 0.3656 Baa -0.0059 -3.172 -1.132 -1.058 0.5985 0.6757 0.4304 3 H(1) Bbb -0.0037 -1.975 -0.705 -0.659 -0.5835 0.7358 -0.3436 Bcc 0.0096 5.148 1.837 1.717 -0.5489 -0.0455 0.8347 Baa -0.0070 -3.719 -1.327 -1.241 0.0703 -0.6030 0.7947 4 H(1) Bbb -0.0033 -1.754 -0.626 -0.585 0.0582 0.7978 0.6002 Bcc 0.0103 5.474 1.953 1.826 0.9958 -0.0041 -0.0912 Baa -0.0210 -2.817 -1.005 -0.940 0.0306 -0.2421 0.9698 5 C(13) Bbb -0.0016 -0.211 -0.075 -0.070 0.5378 0.8218 0.1882 Bcc 0.0226 3.028 1.080 1.010 0.8425 -0.5158 -0.1554 Baa -0.0404 -5.425 -1.936 -1.810 0.0953 -0.5408 0.8357 6 C(13) Bbb -0.0207 -2.782 -0.993 -0.928 -0.3753 0.7581 0.5333 Bcc 0.0612 8.207 2.928 2.738 0.9220 0.3645 0.1307 Baa -0.0068 -3.644 -1.300 -1.215 0.0002 -0.3683 0.9297 7 H(1) Bbb -0.0022 -1.197 -0.427 -0.399 0.9334 0.3336 0.1320 Bcc 0.0091 4.841 1.727 1.615 -0.3588 0.8678 0.3438 Baa -0.0050 -2.682 -0.957 -0.895 -0.4122 0.8686 -0.2748 8 H(1) Bbb -0.0029 -1.554 -0.554 -0.518 0.9021 0.4313 0.0101 Bcc 0.0079 4.236 1.511 1.413 -0.1273 0.2438 0.9614 Baa -0.0171 -2.294 -0.818 -0.765 0.0425 -0.3940 0.9181 9 C(13) Bbb -0.0098 -1.309 -0.467 -0.437 0.8087 -0.5261 -0.2632 Bcc 0.0268 3.603 1.286 1.202 0.5867 0.7536 0.2963 Baa -0.0066 -3.533 -1.261 -1.178 -0.3812 0.1620 0.9102 10 H(1) Bbb -0.0039 -2.057 -0.734 -0.686 0.9244 0.0769 0.3735 Bcc 0.0105 5.590 1.995 1.865 -0.0095 0.9838 -0.1791 Baa -0.0068 -3.618 -1.291 -1.207 0.7244 0.2188 -0.6537 11 H(1) Bbb -0.0031 -1.638 -0.584 -0.546 -0.6067 0.6526 -0.4539 Bcc 0.0099 5.256 1.875 1.753 0.3273 0.7254 0.6055 Baa -0.3366 -45.164 -16.115 -15.065 -0.3346 0.1082 0.9361 12 C(13) Bbb -0.3365 -45.150 -16.111 -15.060 -0.3840 0.8915 -0.2404 Bcc 0.6730 90.314 32.226 30.125 0.8606 0.4399 0.2568 Baa -0.0422 -22.529 -8.039 -7.515 -0.4536 0.5900 0.6680 13 H(1) Bbb -0.0026 -1.411 -0.504 -0.471 0.8069 0.5901 0.0266 Bcc 0.0449 23.941 8.543 7.986 0.3785 -0.5510 0.7437 Baa -0.0432 -23.029 -8.217 -7.682 -0.3478 0.8917 -0.2896 14 H(1) Bbb -0.0025 -1.324 -0.473 -0.442 0.7499 0.4500 0.4849 Bcc 0.0456 24.353 8.690 8.123 -0.5627 0.0485 0.8252 Baa -0.1214 -64.767 -23.110 -21.604 0.1165 -0.6121 0.7822 15 H(1) Bbb -0.1086 -57.937 -20.673 -19.326 -0.2086 0.7549 0.6218 Bcc 0.2300 122.703 43.784 40.929 0.9710 0.2356 0.0397 Baa -0.0050 -0.674 -0.241 -0.225 -0.0231 0.4298 0.9026 16 C(13) Bbb -0.0039 -0.529 -0.189 -0.176 0.9001 0.4018 -0.1683 Bcc 0.0090 1.203 0.429 0.401 -0.4350 0.8086 -0.3962 Baa -0.0052 -2.787 -0.994 -0.930 -0.2200 0.5732 0.7894 17 H(1) Bbb -0.0030 -1.593 -0.568 -0.531 0.9381 0.3461 0.0101 Bcc 0.0082 4.380 1.563 1.461 -0.2674 0.7428 -0.6138 Baa -0.0027 -1.418 -0.506 -0.473 0.0100 0.3392 0.9407 18 H(1) Bbb -0.0020 -1.048 -0.374 -0.350 0.8708 0.4596 -0.1749 Bcc 0.0046 2.466 0.880 0.823 -0.4916 0.8208 -0.2907 Baa -0.0043 -2.284 -0.815 -0.762 0.0517 0.7646 0.6424 19 H(1) Bbb -0.0036 -1.916 -0.684 -0.639 0.7962 0.3567 -0.4887 Bcc 0.0079 4.200 1.499 1.401 0.6028 -0.5368 0.5904 Baa -1.0200 73.805 26.335 24.619 -0.1523 0.6112 0.7767 20 O(17) Bbb -1.0153 73.466 26.214 24.506 -0.2148 0.7466 -0.6297 Bcc 2.0353 -147.271 -52.550 -49.124 0.9647 0.2627 -0.0176 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001245175 -0.000641388 0.000856767 2 1 -0.001952378 0.003046551 0.001231628 3 1 0.000131893 -0.002128683 0.003130381 4 1 -0.002759610 -0.002011891 -0.001680047 5 6 -0.002357655 0.004495280 0.000158756 6 6 -0.000055186 0.000763185 0.001689187 7 1 -0.001175935 0.003619919 0.001232123 8 1 0.000278709 -0.001377527 0.003585067 9 6 0.001092133 0.000548637 -0.000249023 10 1 0.000374020 0.002684266 -0.002883162 11 1 0.002918949 0.002216460 0.002909491 12 6 -0.001500590 -0.002647666 -0.001406204 13 1 0.001944167 -0.002431537 0.002671390 14 1 0.002728319 -0.000512354 -0.003183164 15 1 0.010033286 0.000238744 -0.001107591 16 6 -0.000219335 0.000328781 -0.000965587 17 1 0.002376062 0.000798282 -0.002524881 18 1 -0.001546434 0.003718611 0.000157662 19 1 -0.002526462 -0.001509380 -0.002496242 20 8 -0.006538779 -0.009198288 -0.001126550 ------------------------------------------------------------------- Cartesian Forces: Max 0.010033286 RMS 0.002788931 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011001536 RMS 0.002451027 Search for a saddle point. Step number 1 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.06835 0.00108 0.00182 0.00231 0.00295 Eigenvalues --- 0.00578 0.01591 0.02656 0.03252 0.03700 Eigenvalues --- 0.03822 0.03951 0.04312 0.04421 0.04476 Eigenvalues --- 0.04563 0.04684 0.05257 0.05574 0.06325 Eigenvalues --- 0.06763 0.06925 0.07692 0.08479 0.09037 Eigenvalues --- 0.10029 0.11514 0.11856 0.12172 0.13858 Eigenvalues --- 0.14062 0.14437 0.15284 0.16113 0.17295 Eigenvalues --- 0.19056 0.23835 0.24959 0.25232 0.26027 Eigenvalues --- 0.27556 0.31568 0.32165 0.32340 0.32659 Eigenvalues --- 0.32765 0.32900 0.33038 0.33185 0.33210 Eigenvalues --- 0.33614 0.33675 0.33741 0.34012 Eigenvectors required to have negative eigenvalues: R17 R16 A31 A27 D44 1 0.74471 -0.61982 -0.09686 0.09007 -0.06983 D41 D47 D46 D40 D43 1 -0.06901 -0.06675 0.06639 0.06413 0.06331 RFO step: Lambda0=8.313307247D-04 Lambda=-2.08926207D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02488800 RMS(Int)= 0.00044139 Iteration 2 RMS(Cart)= 0.00020667 RMS(Int)= 0.00006821 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00006821 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07265 -0.00379 0.00000 -0.01151 -0.01151 2.06113 R2 2.06889 -0.00374 0.00000 -0.01092 -0.01092 2.05797 R3 2.06960 -0.00377 0.00000 -0.01108 -0.01108 2.05852 R4 2.91190 -0.00701 0.00000 -0.01851 -0.01851 2.89339 R5 2.93833 -0.00718 0.00000 -0.02131 -0.02142 2.91692 R6 2.91002 -0.00696 0.00000 -0.01868 -0.01868 2.89134 R7 2.68913 -0.00948 0.00000 -0.03514 -0.03522 2.65391 R8 2.07388 -0.00398 0.00000 -0.01178 -0.01178 2.06210 R9 2.07537 -0.00380 0.00000 -0.01092 -0.01092 2.06445 R10 2.91249 -0.00702 0.00000 -0.02453 -0.02449 2.88800 R11 2.07111 -0.00392 0.00000 -0.01149 -0.01149 2.05962 R12 2.08095 -0.00466 0.00000 -0.01462 -0.01462 2.06633 R13 2.86540 -0.00705 0.00000 -0.01542 -0.01533 2.85007 R14 2.06575 -0.00405 0.00000 -0.01061 -0.01061 2.05514 R15 2.06379 -0.00419 0.00000 -0.01105 -0.01105 2.05274 R16 2.47745 -0.00115 0.00000 -0.09301 -0.09296 2.38449 R17 2.31684 -0.01100 0.00000 0.05059 0.05059 2.36743 R18 2.06975 -0.00346 0.00000 -0.01055 -0.01055 2.05920 R19 2.07426 -0.00397 0.00000 -0.01199 -0.01199 2.06226 R20 2.06994 -0.00382 0.00000 -0.01114 -0.01114 2.05880 A1 1.90102 0.00051 0.00000 0.00184 0.00183 1.90285 A2 1.89261 0.00048 0.00000 0.00193 0.00192 1.89453 A3 1.92763 -0.00049 0.00000 -0.00534 -0.00535 1.92228 A4 1.89037 0.00064 0.00000 0.00440 0.00440 1.89477 A5 1.92783 -0.00061 0.00000 -0.00213 -0.00213 1.92570 A6 1.92353 -0.00049 0.00000 -0.00041 -0.00041 1.92312 A7 1.91049 -0.00037 0.00000 -0.00517 -0.00513 1.90536 A8 1.92385 0.00063 0.00000 -0.00094 -0.00103 1.92283 A9 1.84767 -0.00028 0.00000 0.00393 0.00396 1.85163 A10 1.95495 -0.00079 0.00000 -0.00527 -0.00526 1.94969 A11 1.90278 0.00104 0.00000 0.00385 0.00372 1.90651 A12 1.92092 -0.00020 0.00000 0.00414 0.00422 1.92514 A13 1.91568 0.00011 0.00000 -0.00185 -0.00175 1.91393 A14 1.88486 -0.00024 0.00000 -0.00273 -0.00277 1.88210 A15 1.95044 -0.00037 0.00000 -0.00759 -0.00766 1.94278 A16 1.87321 0.00019 0.00000 0.00407 0.00404 1.87725 A17 1.93160 -0.00023 0.00000 0.00521 0.00519 1.93679 A18 1.90579 0.00055 0.00000 0.00321 0.00322 1.90901 A19 1.92204 0.00018 0.00000 -0.00116 -0.00115 1.92089 A20 1.89907 0.00031 0.00000 0.00512 0.00504 1.90411 A21 1.93118 -0.00089 0.00000 -0.00887 -0.00877 1.92241 A22 1.85975 0.00011 0.00000 0.00207 0.00208 1.86183 A23 1.92416 0.00020 0.00000 0.00200 0.00189 1.92605 A24 1.92623 0.00013 0.00000 0.00133 0.00137 1.92760 A25 2.01796 -0.00008 0.00000 -0.01130 -0.01151 2.00646 A26 2.04449 -0.00013 0.00000 -0.00826 -0.00848 2.03601 A27 1.75483 -0.00029 0.00000 0.02089 0.02099 1.77582 A28 1.96637 0.00042 0.00000 -0.00480 -0.00503 1.96134 A29 1.77523 0.00007 0.00000 0.00779 0.00792 1.78315 A30 1.85941 -0.00006 0.00000 0.00460 0.00457 1.86398 A31 2.69478 0.00044 0.00000 -0.01532 -0.01536 2.67941 A32 1.94359 -0.00094 0.00000 -0.00580 -0.00581 1.93778 A33 1.94668 -0.00070 0.00000 -0.00273 -0.00274 1.94395 A34 1.91329 -0.00041 0.00000 -0.00101 -0.00101 1.91228 A35 1.89039 0.00080 0.00000 0.00379 0.00378 1.89418 A36 1.87588 0.00072 0.00000 0.00285 0.00285 1.87872 A37 1.89190 0.00063 0.00000 0.00337 0.00337 1.89527 A38 1.84894 -0.00019 0.00000 -0.00863 -0.00891 1.84003 D1 -1.09679 0.00059 0.00000 0.00416 0.00410 -1.09269 D2 1.06098 -0.00023 0.00000 -0.00660 -0.00661 1.05437 D3 3.13785 -0.00030 0.00000 0.00010 0.00017 3.13802 D4 1.00733 0.00051 0.00000 0.00159 0.00153 1.00886 D5 -3.11808 -0.00031 0.00000 -0.00918 -0.00919 -3.12727 D6 -1.04122 -0.00038 0.00000 -0.00247 -0.00240 -1.04362 D7 3.09554 0.00061 0.00000 0.00544 0.00538 3.10092 D8 -1.02988 -0.00021 0.00000 -0.00533 -0.00534 -1.03522 D9 1.04699 -0.00027 0.00000 0.00138 0.00145 1.04843 D10 1.16738 -0.00012 0.00000 -0.02899 -0.02900 1.13838 D11 -0.86953 -0.00028 0.00000 -0.03130 -0.03130 -0.90083 D12 -2.96598 -0.00058 0.00000 -0.02888 -0.02888 -2.99486 D13 -0.97196 -0.00013 0.00000 -0.02058 -0.02061 -0.99257 D14 -3.00887 -0.00029 0.00000 -0.02289 -0.02291 -3.03178 D15 1.17787 -0.00059 0.00000 -0.02047 -0.02049 1.15738 D16 -3.10218 -0.00008 0.00000 -0.02501 -0.02504 -3.12722 D17 1.14409 -0.00024 0.00000 -0.02732 -0.02734 1.11675 D18 -0.95236 -0.00054 0.00000 -0.02490 -0.02492 -0.97728 D19 3.07122 0.00021 0.00000 -0.00617 -0.00618 3.06504 D20 -1.09781 0.00010 0.00000 -0.00725 -0.00726 -1.10506 D21 0.99767 0.00016 0.00000 -0.00545 -0.00546 0.99220 D22 -1.08023 -0.00036 0.00000 -0.01708 -0.01702 -1.09726 D23 1.03392 -0.00048 0.00000 -0.01817 -0.01810 1.01582 D24 3.12940 -0.00041 0.00000 -0.01637 -0.01631 3.11309 D25 1.03960 0.00029 0.00000 -0.01286 -0.01291 1.02668 D26 -3.12943 0.00018 0.00000 -0.01394 -0.01399 3.13976 D27 -1.03396 0.00025 0.00000 -0.01214 -0.01220 -1.04616 D28 2.65775 0.00007 0.00000 0.02391 0.02387 2.68162 D29 0.60404 0.00014 0.00000 0.02591 0.02586 0.62990 D30 -1.54662 0.00056 0.00000 0.02725 0.02720 -1.51943 D31 -1.20835 0.00019 0.00000 0.00060 0.00052 -1.20783 D32 3.04242 -0.00022 0.00000 -0.00420 -0.00426 3.03815 D33 0.92335 -0.00003 0.00000 -0.00359 -0.00369 0.91966 D34 0.93242 -0.00008 0.00000 -0.00339 -0.00343 0.92899 D35 -1.10000 -0.00049 0.00000 -0.00819 -0.00822 -1.10822 D36 3.06412 -0.00030 0.00000 -0.00758 -0.00765 3.05647 D37 2.99070 0.00036 0.00000 0.00664 0.00663 2.99734 D38 0.95828 -0.00005 0.00000 0.00184 0.00185 0.96013 D39 -1.16079 0.00014 0.00000 0.00245 0.00242 -1.15836 D40 1.35806 -0.00021 0.00000 0.02019 0.02008 1.37814 D41 -2.54174 0.00022 0.00000 -0.01222 -0.01219 -2.55393 D42 -0.53666 -0.00010 0.00000 0.00328 0.00320 -0.53346 D43 -2.79468 -0.00045 0.00000 0.01413 0.01405 -2.78063 D44 -0.41129 -0.00001 0.00000 -0.01829 -0.01822 -0.42951 D45 1.59379 -0.00034 0.00000 -0.00278 -0.00283 1.59096 D46 -0.74489 -0.00011 0.00000 0.01869 0.01860 -0.72629 D47 1.63850 0.00032 0.00000 -0.01372 -0.01367 1.62482 D48 -2.63961 0.00000 0.00000 0.00178 0.00172 -2.63789 D49 0.44161 0.00011 0.00000 -0.00342 -0.00339 0.43822 D50 -1.63874 0.00027 0.00000 -0.00099 -0.00109 -1.63983 D51 2.58202 -0.00020 0.00000 -0.00094 -0.00088 2.58113 D52 -0.49122 0.00031 0.00000 -0.01338 -0.01332 -0.50454 Item Value Threshold Converged? Maximum Force 0.011002 0.000450 NO RMS Force 0.002451 0.000300 NO Maximum Displacement 0.087832 0.001800 NO RMS Displacement 0.024905 0.001200 NO Predicted change in Energy=-6.420655D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.027611 0.277692 -0.770755 2 1 0 2.471138 -0.677495 -1.054550 3 1 0 1.827332 0.857428 -1.670635 4 1 0 2.743983 0.824112 -0.158502 5 6 0 0.732283 0.045623 0.011921 6 6 0 -0.285687 -0.677311 -0.895656 7 1 0 0.083689 -1.674629 -1.139938 8 1 0 -0.359552 -0.115321 -1.829563 9 6 0 -1.663008 -0.750235 -0.237429 10 1 0 -1.634333 -1.428302 0.615385 11 1 0 -2.377921 -1.171646 -0.949435 12 6 0 -2.103151 0.624411 0.199907 13 1 0 -2.494987 1.255250 -0.594594 14 1 0 -2.701475 0.679589 1.104853 15 1 0 -0.998913 1.177546 0.458534 16 6 0 1.021070 -0.751556 1.285538 17 1 0 0.122145 -0.858573 1.892075 18 1 0 1.403517 -1.747005 1.053681 19 1 0 1.763149 -0.225295 1.884971 20 8 0 0.239681 1.320225 0.336027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090705 0.000000 3 H 1.089032 1.774834 0.000000 4 H 1.089320 1.769793 1.768589 0.000000 5 C 1.531115 2.164227 2.165446 2.163798 0.000000 6 C 2.505789 2.761401 2.724127 3.460718 1.543565 7 H 2.779691 2.588722 3.119815 3.779429 2.169497 8 H 2.640848 2.988225 2.398742 3.647863 2.146874 9 C 3.868040 4.214753 4.101358 4.680423 2.536333 10 H 4.271022 4.495252 4.736410 4.984166 2.852629 11 H 4.641252 4.875307 4.724556 5.553605 3.475532 12 C 4.257417 4.918612 4.359120 4.864468 2.900004 13 H 4.630394 5.348782 4.471976 5.274738 3.499476 14 H 5.103301 5.767203 5.314608 5.591955 3.658840 15 H 3.388324 4.215668 3.552957 3.809845 2.116071 16 C 2.510143 2.753942 3.460903 2.745252 1.530030 17 H 3.465914 3.772686 4.306417 3.729655 2.173665 18 H 2.795972 2.593898 3.792703 3.142750 2.179296 19 H 2.715845 3.057207 3.717357 2.497813 2.155086 20 O 2.347027 3.302119 2.600290 2.600426 1.404391 6 7 8 9 10 6 C 0.000000 7 H 1.091217 0.000000 8 H 1.092461 1.761671 0.000000 9 C 1.528265 2.172551 2.153370 0.000000 10 H 2.160110 2.468488 3.053974 1.089903 0.000000 11 H 2.150512 2.519685 2.442184 1.093455 1.751416 12 C 2.489561 3.444276 2.775985 1.508191 2.146170 13 H 2.950667 3.940960 2.822002 2.200393 3.066958 14 H 3.417491 4.282355 3.837614 2.219128 2.412795 15 H 2.404790 3.444131 2.704751 2.154466 2.686784 16 C 2.543764 2.759289 3.466232 3.086050 2.821038 17 H 2.823230 3.140147 3.825577 2.780880 2.244937 18 H 2.792414 2.561083 3.752852 3.473340 3.085807 19 H 3.483379 3.751162 4.279686 4.064319 3.821250 20 O 2.404829 3.342447 2.666393 2.869822 3.338318 11 12 13 14 15 11 H 0.000000 12 C 2.149955 0.000000 13 H 2.455492 1.087532 0.000000 14 H 2.784216 1.086261 1.806141 0.000000 15 H 3.066390 1.261819 1.831217 1.887964 0.000000 16 C 4.089588 3.582267 4.463724 3.992263 2.913023 17 H 3.797700 3.164588 4.183438 3.310361 2.730859 18 H 4.317730 4.318479 5.189286 4.768851 3.831301 19 H 5.106652 4.302291 5.145093 4.621717 3.410523 20 O 3.835841 2.447764 2.889409 3.106752 1.252789 16 17 18 19 20 16 C 0.000000 17 H 1.089682 0.000000 18 H 1.091303 1.770347 0.000000 19 H 1.089472 1.758973 1.770869 0.000000 20 O 2.409236 2.679974 3.358190 2.666236 0.000000 Stoichiometry C6H13O(2) Framework group C1[X(C6H13O)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.032027 0.233235 -0.764521 2 1 0 2.473569 -0.735619 -1.001164 3 1 0 1.840990 0.772202 -1.691348 4 1 0 2.746125 0.804123 -0.172265 5 6 0 0.729884 0.042137 0.017922 6 6 0 -0.284345 -0.717332 -0.863634 7 1 0 0.082572 -1.726183 -1.059459 8 1 0 -0.348794 -0.198140 -1.822673 9 6 0 -1.666862 -0.754791 -0.213375 10 1 0 -1.647490 -1.393452 0.669589 11 1 0 -2.378218 -1.205347 -0.910953 12 6 0 -2.104371 0.640059 0.157595 13 1 0 -2.487530 1.235627 -0.667763 14 1 0 -2.709222 0.738723 1.054469 15 1 0 -0.999741 1.200032 0.399276 16 6 0 1.005692 -0.697385 1.328658 17 1 0 0.101793 -0.773142 1.932508 18 1 0 1.385593 -1.703855 1.145260 19 1 0 1.745505 -0.147320 1.909222 20 8 0 0.240337 1.332102 0.279929 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9646973 1.9361003 1.8701532 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 710 symmetry adapted cartesian basis functions of A symmetry. There are 621 symmetry adapted basis functions of A symmetry. 621 basis functions, 855 primitive gaussians, 710 cartesian basis functions 29 alpha electrons 28 beta electrons nuclear repulsion energy 338.7187545918 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 338.7057378935 Hartrees. One-electron integrals computed using PRISM. NBasis= 621 RedAO= T EigKep= 2.13D-06 NBF= 621 NBsUse= 621 1.00D-06 EigRej= -1.00D+00 NBFU= 621 Initial guess from the checkpoint file: "2-ma-15-ts04-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999708 0.023813 0.003520 0.002115 Ang= 2.77 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7586 S= 0.5043 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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(UwB97XD) = -311.632475003 A.U. after 15 cycles NFock= 15 Conv=0.64D-08 -V/T= 2.0063 = 0.0000 = 0.0000 = 0.5000 = 0.7583 S= 0.5042 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7583, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000143838 0.000020428 -0.000018444 2 1 0.000003310 -0.000032261 0.000010529 3 1 -0.000003708 0.000010623 -0.000038450 4 1 0.000025377 0.000021507 0.000021916 5 6 0.000069360 -0.000253374 -0.000029193 6 6 0.000083678 -0.000117756 -0.000133982 7 1 0.000059424 -0.000015235 -0.000044694 8 1 -0.000074470 0.000072317 0.000003209 9 6 -0.000098336 -0.000109803 0.000062086 10 1 0.000006137 -0.000032778 0.000008668 11 1 -0.000055729 -0.000002354 -0.000042249 12 6 -0.001379740 -0.000486073 -0.000259589 13 1 -0.000033162 0.000027583 -0.000020946 14 1 -0.000061542 -0.000002396 0.000021891 15 1 0.001372953 0.000452122 0.000305548 16 6 -0.000034286 -0.000045975 0.000114987 17 1 0.000026910 0.000034143 0.000049081 18 1 -0.000020078 -0.000056584 -0.000004617 19 1 0.000053027 -0.000000302 0.000003509 20 8 -0.000082966 0.000516169 -0.000009261 ------------------------------------------------------------------- Cartesian Forces: Max 0.001379740 RMS 0.000285191 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001462233 RMS 0.000157088 Search for a saddle point. Step number 2 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.06483 0.00108 0.00123 0.00225 0.00289 Eigenvalues --- 0.00546 0.01580 0.02656 0.03241 0.03694 Eigenvalues --- 0.03822 0.03947 0.04311 0.04421 0.04476 Eigenvalues --- 0.04564 0.04682 0.05257 0.05575 0.06325 Eigenvalues --- 0.06766 0.06925 0.07691 0.08479 0.09038 Eigenvalues --- 0.10031 0.11519 0.11859 0.12171 0.13868 Eigenvalues --- 0.14063 0.14437 0.15284 0.16423 0.17343 Eigenvalues --- 0.19096 0.23863 0.24971 0.25326 0.26027 Eigenvalues --- 0.27555 0.31568 0.32179 0.32400 0.32661 Eigenvalues --- 0.32768 0.32901 0.33041 0.33198 0.33262 Eigenvalues --- 0.33615 0.33675 0.33788 0.34060 Eigenvectors required to have negative eigenvalues: R17 R16 A31 A27 D41 1 0.75651 -0.60321 -0.09988 0.09042 -0.07054 D44 D47 D46 D43 D40 1 -0.07053 -0.06803 0.06660 0.06411 0.06409 RFO step: Lambda0=1.270619902D-05 Lambda=-3.48768267D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01822172 RMS(Int)= 0.00022726 Iteration 2 RMS(Cart)= 0.00022024 RMS(Int)= 0.00003739 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00003739 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06113 0.00003 0.00000 -0.00001 -0.00001 2.06113 R2 2.05797 0.00004 0.00000 0.00009 0.00009 2.05806 R3 2.05852 0.00004 0.00000 0.00000 0.00000 2.05851 R4 2.89339 0.00016 0.00000 0.00063 0.00063 2.89402 R5 2.91692 0.00029 0.00000 -0.00011 -0.00015 2.91676 R6 2.89134 0.00018 0.00000 0.00068 0.00068 2.89202 R7 2.65391 0.00041 0.00000 0.00042 0.00040 2.65431 R8 2.06210 0.00004 0.00000 0.00011 0.00011 2.06222 R9 2.06445 0.00004 0.00000 0.00001 0.00001 2.06446 R10 2.88800 0.00027 0.00000 0.00133 0.00135 2.88935 R11 2.05962 0.00003 0.00000 0.00000 0.00000 2.05962 R12 2.06633 0.00007 0.00000 0.00000 0.00000 2.06632 R13 2.85007 0.00012 0.00000 0.00192 0.00195 2.85202 R14 2.05514 0.00004 0.00000 0.00014 0.00014 2.05528 R15 2.05274 0.00005 0.00000 0.00031 0.00031 2.05305 R16 2.38449 0.00146 0.00000 0.00107 0.00110 2.38559 R17 2.36743 -0.00002 0.00000 0.01445 0.01446 2.38189 R18 2.05920 0.00000 0.00000 -0.00013 -0.00013 2.05907 R19 2.06226 0.00005 0.00000 0.00018 0.00018 2.06244 R20 2.05880 0.00004 0.00000 0.00015 0.00015 2.05895 A1 1.90285 0.00001 0.00000 0.00008 0.00008 1.90292 A2 1.89453 0.00001 0.00000 0.00021 0.00021 1.89474 A3 1.92228 -0.00003 0.00000 -0.00136 -0.00136 1.92092 A4 1.89477 0.00000 0.00000 0.00047 0.00047 1.89524 A5 1.92570 0.00001 0.00000 0.00095 0.00095 1.92665 A6 1.92312 0.00000 0.00000 -0.00033 -0.00033 1.92279 A7 1.90536 0.00001 0.00000 0.00084 0.00087 1.90623 A8 1.92283 -0.00003 0.00000 -0.00010 -0.00014 1.92269 A9 1.85163 -0.00002 0.00000 -0.00067 -0.00064 1.85098 A10 1.94969 0.00001 0.00000 0.00146 0.00149 1.95118 A11 1.90651 0.00003 0.00000 -0.00282 -0.00291 1.90360 A12 1.92514 0.00000 0.00000 0.00115 0.00119 1.92633 A13 1.91393 -0.00009 0.00000 0.00167 0.00173 1.91566 A14 1.88210 -0.00002 0.00000 -0.00187 -0.00189 1.88021 A15 1.94278 0.00017 0.00000 -0.00153 -0.00160 1.94118 A16 1.87725 0.00004 0.00000 0.00111 0.00110 1.87834 A17 1.93679 -0.00004 0.00000 0.00142 0.00144 1.93823 A18 1.90901 -0.00006 0.00000 -0.00082 -0.00081 1.90820 A19 1.92089 -0.00007 0.00000 -0.00052 -0.00048 1.92041 A20 1.90411 0.00002 0.00000 0.00001 -0.00001 1.90410 A21 1.92241 0.00007 0.00000 0.00005 0.00001 1.92242 A22 1.86183 0.00001 0.00000 0.00046 0.00045 1.86228 A23 1.92605 0.00002 0.00000 0.00057 0.00055 1.92660 A24 1.92760 -0.00006 0.00000 -0.00056 -0.00051 1.92709 A25 2.00646 0.00004 0.00000 -0.00140 -0.00140 2.00506 A26 2.03601 0.00001 0.00000 -0.00169 -0.00169 2.03432 A27 1.77582 -0.00013 0.00000 0.00437 0.00431 1.78013 A28 1.96134 -0.00003 0.00000 -0.00218 -0.00219 1.95915 A29 1.78315 0.00001 0.00000 0.00095 0.00100 1.78415 A30 1.86398 0.00011 0.00000 0.00161 0.00160 1.86559 A31 2.67941 -0.00001 0.00000 -0.00798 -0.00808 2.67134 A32 1.93778 0.00004 0.00000 -0.00079 -0.00079 1.93699 A33 1.94395 0.00000 0.00000 0.00025 0.00025 1.94419 A34 1.91228 -0.00001 0.00000 0.00075 0.00075 1.91303 A35 1.89418 -0.00001 0.00000 0.00024 0.00024 1.89442 A36 1.87872 -0.00002 0.00000 -0.00035 -0.00035 1.87838 A37 1.89527 0.00000 0.00000 -0.00011 -0.00011 1.89515 A38 1.84003 -0.00011 0.00000 -0.00754 -0.00777 1.83226 D1 -1.09269 0.00000 0.00000 -0.01317 -0.01321 -1.10589 D2 1.05437 0.00000 0.00000 -0.01085 -0.01085 1.04351 D3 3.13802 -0.00002 0.00000 -0.00992 -0.00988 3.12814 D4 1.00886 0.00000 0.00000 -0.01334 -0.01338 0.99549 D5 -3.12727 0.00000 0.00000 -0.01102 -0.01102 -3.13829 D6 -1.04362 -0.00003 0.00000 -0.01009 -0.01005 -1.05367 D7 3.10092 0.00001 0.00000 -0.01237 -0.01240 3.08851 D8 -1.03522 0.00001 0.00000 -0.01005 -0.01005 -1.04527 D9 1.04843 -0.00002 0.00000 -0.00912 -0.00908 1.03936 D10 1.13838 -0.00006 0.00000 -0.02087 -0.02088 1.11751 D11 -0.90083 -0.00005 0.00000 -0.02205 -0.02206 -0.92289 D12 -2.99486 -0.00005 0.00000 -0.01894 -0.01893 -3.01378 D13 -0.99257 -0.00004 0.00000 -0.02229 -0.02229 -1.01486 D14 -3.03178 -0.00002 0.00000 -0.02346 -0.02348 -3.05526 D15 1.15738 -0.00003 0.00000 -0.02035 -0.02034 1.13704 D16 -3.12722 -0.00006 0.00000 -0.02277 -0.02278 3.13319 D17 1.11675 -0.00005 0.00000 -0.02395 -0.02396 1.09279 D18 -0.97728 -0.00005 0.00000 -0.02084 -0.02083 -0.99810 D19 3.06504 -0.00005 0.00000 -0.02876 -0.02876 3.03628 D20 -1.10506 -0.00003 0.00000 -0.02883 -0.02883 -1.13390 D21 0.99220 -0.00004 0.00000 -0.02832 -0.02832 0.96388 D22 -1.09726 -0.00005 0.00000 -0.02678 -0.02675 -1.12400 D23 1.01582 -0.00004 0.00000 -0.02685 -0.02681 0.98901 D24 3.11309 -0.00005 0.00000 -0.02634 -0.02630 3.08678 D25 1.02668 -0.00001 0.00000 -0.02857 -0.02861 0.99808 D26 3.13976 0.00000 0.00000 -0.02864 -0.02867 3.11109 D27 -1.04616 0.00000 0.00000 -0.02813 -0.02816 -1.07432 D28 2.68162 0.00001 0.00000 0.02927 0.02927 2.71089 D29 0.62990 0.00000 0.00000 0.03009 0.03008 0.65998 D30 -1.51943 -0.00003 0.00000 0.02938 0.02937 -1.49006 D31 -1.20783 0.00002 0.00000 -0.00440 -0.00444 -1.21227 D32 3.03815 0.00003 0.00000 -0.00465 -0.00470 3.03345 D33 0.91966 0.00005 0.00000 -0.00399 -0.00407 0.91558 D34 0.92899 0.00000 0.00000 -0.00232 -0.00233 0.92666 D35 -1.10822 0.00001 0.00000 -0.00257 -0.00259 -1.11080 D36 3.05647 0.00003 0.00000 -0.00192 -0.00196 3.05452 D37 2.99734 -0.00002 0.00000 -0.00061 -0.00060 2.99673 D38 0.96013 -0.00001 0.00000 -0.00086 -0.00087 0.95927 D39 -1.15836 0.00001 0.00000 -0.00021 -0.00023 -1.15860 D40 1.37814 0.00003 0.00000 0.01236 0.01233 1.39047 D41 -2.55393 0.00003 0.00000 0.00528 0.00527 -2.54866 D42 -0.53346 0.00008 0.00000 0.00931 0.00926 -0.52421 D43 -2.78063 0.00000 0.00000 0.01211 0.01209 -2.76854 D44 -0.42951 0.00001 0.00000 0.00503 0.00503 -0.42448 D45 1.59096 0.00006 0.00000 0.00906 0.00902 1.59997 D46 -0.72629 -0.00001 0.00000 0.01268 0.01267 -0.71363 D47 1.62482 0.00000 0.00000 0.00560 0.00561 1.63043 D48 -2.63789 0.00004 0.00000 0.00963 0.00959 -2.62830 D49 0.43822 0.00002 0.00000 0.01167 0.01168 0.44990 D50 -1.63983 0.00003 0.00000 0.01127 0.01127 -1.62856 D51 2.58113 0.00001 0.00000 0.01262 0.01261 2.59375 D52 -0.50454 -0.00004 0.00000 -0.03434 -0.03426 -0.53880 Item Value Threshold Converged? Maximum Force 0.001462 0.000450 NO RMS Force 0.000157 0.000300 YES Maximum Displacement 0.082747 0.001800 NO RMS Displacement 0.018238 0.001200 NO Predicted change in Energy=-1.139236D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.035087 0.271324 -0.769586 2 1 0 2.480847 -0.688354 -1.034055 3 1 0 1.843199 0.836768 -1.680378 4 1 0 2.745592 0.827155 -0.158972 5 6 0 0.732833 0.049931 0.005304 6 6 0 -0.283890 -0.670925 -0.905180 7 1 0 0.089281 -1.663970 -1.161092 8 1 0 -0.364263 -0.098763 -1.832355 9 6 0 -1.658751 -0.755040 -0.241516 10 1 0 -1.624105 -1.442951 0.603155 11 1 0 -2.375777 -1.169766 -0.955318 12 6 0 -2.100967 0.614329 0.213493 13 1 0 -2.508920 1.247594 -0.571007 14 1 0 -2.691169 0.656333 1.124655 15 1 0 -0.998624 1.176103 0.464309 16 6 0 1.009076 -0.740816 1.286123 17 1 0 0.111968 -0.814786 1.900109 18 1 0 1.361178 -1.749503 1.063140 19 1 0 1.770273 -0.229472 1.874534 20 8 0 0.243704 1.329318 0.316469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090701 0.000000 3 H 1.089077 1.774916 0.000000 4 H 1.089319 1.769923 1.768921 0.000000 5 C 1.531449 2.163535 2.166460 2.163854 0.000000 6 C 2.506765 2.767794 2.720033 3.461045 1.543483 7 H 2.772148 2.586031 3.098319 3.777028 2.170737 8 H 2.650155 3.013230 2.402334 3.650854 2.145395 9 C 3.869977 4.215310 4.107047 4.680641 2.535463 10 H 4.267650 4.483359 4.736437 4.982817 2.853292 11 H 4.644024 4.881061 4.727753 5.554303 3.474754 12 C 4.265095 4.924061 4.380944 4.865507 2.896949 13 H 4.651939 5.372158 4.510036 5.287385 3.503640 14 H 5.106259 5.763503 5.334910 5.588851 3.653007 15 H 3.397723 4.222323 3.576421 3.811745 2.115867 16 C 2.510591 2.748107 3.461888 2.749968 1.530389 17 H 3.464866 3.773181 4.306354 3.724482 2.173360 18 H 2.810122 2.603445 3.801057 3.170068 2.179862 19 H 2.704126 3.029089 3.712087 2.490554 2.156008 20 O 2.346896 3.301473 2.605454 2.595700 1.404600 6 7 8 9 10 6 C 0.000000 7 H 1.091277 0.000000 8 H 1.092466 1.762432 0.000000 9 C 1.528977 2.174256 2.153409 0.000000 10 H 2.160388 2.469232 3.053809 1.089903 0.000000 11 H 2.151127 2.522517 2.441808 1.093452 1.751708 12 C 2.490999 3.446348 2.776713 1.509225 2.147471 13 H 2.956881 3.946651 2.828998 2.200431 3.066037 14 H 3.417139 4.282447 3.837782 2.219073 2.411966 15 H 2.407874 3.448402 2.702288 2.159461 2.696284 16 C 2.545281 2.772562 3.467449 3.074278 2.809463 17 H 2.836732 3.176883 3.830244 2.779491 2.256242 18 H 2.782780 2.563640 3.753130 3.436722 3.036030 19 H 3.484433 3.754803 4.279528 4.063507 3.822399 20 O 2.402447 3.341677 2.650752 2.876670 3.355051 11 12 13 14 15 11 H 0.000000 12 C 2.150496 0.000000 13 H 2.451336 1.087607 0.000000 14 H 2.785749 1.086425 1.805013 0.000000 15 H 3.068386 1.262402 1.832480 1.889690 0.000000 16 C 4.082314 3.557994 4.447359 3.958525 2.894964 17 H 3.803729 3.127958 4.150768 3.259309 2.694174 18 H 4.286619 4.277389 5.160493 4.713105 3.806105 19 H 5.107048 4.296226 5.145278 4.609928 3.410449 20 O 3.837257 2.453425 2.893308 3.117620 1.260440 16 17 18 19 20 16 C 0.000000 17 H 1.089612 0.000000 18 H 1.091397 1.770520 0.000000 19 H 1.089550 1.758755 1.770936 0.000000 20 O 2.410701 2.668791 3.359376 2.681008 0.000000 Stoichiometry C6H13O(2) Framework group C1[X(C6H13O)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.043390 0.165906 -0.762655 2 1 0 2.483985 -0.820765 -0.910920 3 1 0 1.867803 0.626001 -1.734031 4 1 0 2.751085 0.782088 -0.209390 5 6 0 0.729711 0.043153 0.014849 6 6 0 -0.281882 -0.768700 -0.821760 7 1 0 0.085733 -1.787025 -0.958720 8 1 0 -0.345705 -0.304598 -1.808683 9 6 0 -1.665575 -0.767122 -0.171252 10 1 0 -1.647462 -1.355231 0.746184 11 1 0 -2.377272 -1.254742 -0.843080 12 6 0 -2.101409 0.648139 0.120028 13 1 0 -2.494013 1.191490 -0.736432 14 1 0 -2.702508 0.797317 1.012634 15 1 0 -0.997394 1.226641 0.320394 16 6 0 0.983068 -0.599520 1.380452 17 1 0 0.077779 -0.596969 1.986834 18 1 0 1.329071 -1.629506 1.277694 19 1 0 1.741335 -0.030421 1.917367 20 8 0 0.247970 1.353072 0.172772 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9652750 1.9365902 1.8719481 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 710 symmetry adapted cartesian basis functions of A symmetry. There are 621 symmetry adapted basis functions of A symmetry. 621 basis functions, 855 primitive gaussians, 710 cartesian basis functions 29 alpha electrons 28 beta electrons nuclear repulsion energy 338.6959134663 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 338.6828740353 Hartrees. One-electron integrals computed using PRISM. NBasis= 621 RedAO= T EigKep= 2.15D-06 NBF= 621 NBsUse= 621 1.00D-06 EigRej= -1.00D+00 NBFU= 621 Initial guess from the checkpoint file: "2-ma-15-ts04-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999382 0.035011 0.002526 0.001799 Ang= 4.03 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7584 S= 0.5042 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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(UwB97XD) = -311.632475814 A.U. after 14 cycles NFock= 14 Conv=0.51D-08 -V/T= 2.0063 = 0.0000 = 0.0000 = 0.5000 = 0.7584 S= 0.5042 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7584, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000050765 0.000048045 -0.000028018 2 1 0.000003769 -0.000004212 -0.000012897 3 1 0.000009937 0.000007537 0.000000438 4 1 0.000009278 -0.000000621 0.000001522 5 6 -0.000019901 0.000022368 -0.000106166 6 6 -0.000060175 0.000025290 0.000089985 7 1 -0.000039577 -0.000036053 0.000043105 8 1 0.000028841 -0.000059041 -0.000034256 9 6 0.000088006 0.000101938 -0.000014184 10 1 -0.000009836 -0.000014735 -0.000012572 11 1 -0.000009818 -0.000003985 0.000013669 12 6 0.000023127 0.000005209 -0.000010665 13 1 0.000049773 0.000025667 -0.000010370 14 1 0.000046932 0.000019954 0.000028002 15 1 -0.000180549 -0.000068222 -0.000189598 16 6 0.000056574 0.000070926 -0.000009479 17 1 -0.000023174 -0.000047566 -0.000007112 18 1 0.000020719 0.000020220 -0.000010285 19 1 -0.000013782 0.000003968 0.000019310 20 8 0.000070620 -0.000116687 0.000249569 ------------------------------------------------------------------- Cartesian Forces: Max 0.000249569 RMS 0.000062456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000175609 RMS 0.000032138 Search for a saddle point. Step number 3 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.06516 0.00108 0.00187 0.00261 0.00293 Eigenvalues --- 0.00600 0.01596 0.02658 0.03255 0.03697 Eigenvalues --- 0.03822 0.03949 0.04312 0.04421 0.04476 Eigenvalues --- 0.04564 0.04683 0.05257 0.05577 0.06325 Eigenvalues --- 0.06765 0.06926 0.07691 0.08478 0.09038 Eigenvalues --- 0.10032 0.11520 0.11859 0.12172 0.13868 Eigenvalues --- 0.14063 0.14437 0.15284 0.16424 0.17342 Eigenvalues --- 0.19098 0.23862 0.24973 0.25324 0.26027 Eigenvalues --- 0.27555 0.31568 0.32179 0.32401 0.32662 Eigenvalues --- 0.32768 0.32901 0.33042 0.33198 0.33261 Eigenvalues --- 0.33615 0.33675 0.33786 0.34058 Eigenvectors required to have negative eigenvalues: R17 R16 A31 A27 D41 1 0.75621 -0.60322 -0.09971 0.09058 -0.07008 D44 D47 D46 D43 D40 1 -0.06975 -0.06729 0.06709 0.06463 0.06430 RFO step: Lambda0=1.226513013D-07 Lambda=-1.39815864D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00972837 RMS(Int)= 0.00004672 Iteration 2 RMS(Cart)= 0.00005705 RMS(Int)= 0.00001106 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001106 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06113 0.00001 0.00000 0.00006 0.00006 2.06119 R2 2.05806 0.00000 0.00000 -0.00001 -0.00001 2.05805 R3 2.05851 0.00001 0.00000 0.00005 0.00005 2.05856 R4 2.89402 0.00000 0.00000 0.00014 0.00014 2.89416 R5 2.91676 0.00000 0.00000 0.00061 0.00059 2.91736 R6 2.89202 -0.00002 0.00000 -0.00011 -0.00011 2.89191 R7 2.65431 -0.00008 0.00000 0.00007 0.00006 2.65437 R8 2.06222 0.00001 0.00000 0.00001 0.00001 2.06223 R9 2.06446 0.00000 0.00000 0.00006 0.00006 2.06452 R10 2.88935 -0.00006 0.00000 -0.00057 -0.00057 2.88878 R11 2.05962 0.00000 0.00000 0.00006 0.00006 2.05968 R12 2.06632 0.00000 0.00000 0.00011 0.00011 2.06643 R13 2.85202 -0.00003 0.00000 -0.00070 -0.00069 2.85134 R14 2.05528 0.00000 0.00000 0.00003 0.00003 2.05531 R15 2.05305 0.00000 0.00000 -0.00006 -0.00006 2.05298 R16 2.38559 -0.00018 0.00000 -0.00200 -0.00199 2.38361 R17 2.38189 0.00001 0.00000 -0.00086 -0.00086 2.38103 R18 2.05907 0.00002 0.00000 0.00008 0.00008 2.05915 R19 2.06244 -0.00001 0.00000 -0.00002 -0.00002 2.06242 R20 2.05895 0.00000 0.00000 -0.00002 -0.00002 2.05893 A1 1.90292 -0.00001 0.00000 0.00000 0.00000 1.90293 A2 1.89474 0.00000 0.00000 -0.00011 -0.00011 1.89464 A3 1.92092 0.00001 0.00000 0.00046 0.00046 1.92139 A4 1.89524 -0.00001 0.00000 -0.00014 -0.00014 1.89510 A5 1.92665 0.00001 0.00000 -0.00037 -0.00037 1.92628 A6 1.92279 0.00001 0.00000 0.00014 0.00014 1.92293 A7 1.90623 0.00001 0.00000 -0.00060 -0.00059 1.90564 A8 1.92269 0.00001 0.00000 0.00007 0.00006 1.92275 A9 1.85098 -0.00001 0.00000 0.00007 0.00009 1.85107 A10 1.95118 -0.00001 0.00000 -0.00076 -0.00075 1.95044 A11 1.90360 0.00001 0.00000 0.00200 0.00197 1.90557 A12 1.92633 -0.00002 0.00000 -0.00073 -0.00072 1.92561 A13 1.91566 0.00001 0.00000 -0.00136 -0.00134 1.91432 A14 1.88021 0.00001 0.00000 0.00103 0.00103 1.88124 A15 1.94118 0.00000 0.00000 0.00137 0.00135 1.94253 A16 1.87834 -0.00001 0.00000 -0.00051 -0.00051 1.87783 A17 1.93823 0.00000 0.00000 -0.00059 -0.00058 1.93765 A18 1.90820 -0.00002 0.00000 0.00005 0.00005 1.90826 A19 1.92041 0.00001 0.00000 0.00031 0.00032 1.92073 A20 1.90410 0.00000 0.00000 -0.00003 -0.00003 1.90406 A21 1.92242 -0.00001 0.00000 -0.00011 -0.00013 1.92229 A22 1.86228 -0.00001 0.00000 -0.00030 -0.00030 1.86198 A23 1.92660 0.00001 0.00000 -0.00006 -0.00007 1.92653 A24 1.92709 0.00000 0.00000 0.00019 0.00021 1.92730 A25 2.00506 0.00002 0.00000 0.00025 0.00025 2.00531 A26 2.03432 0.00002 0.00000 0.00057 0.00057 2.03489 A27 1.78013 -0.00002 0.00000 -0.00219 -0.00221 1.77792 A28 1.95915 0.00001 0.00000 0.00078 0.00078 1.95992 A29 1.78415 0.00000 0.00000 0.00029 0.00030 1.78445 A30 1.86559 -0.00003 0.00000 -0.00016 -0.00015 1.86543 A31 2.67134 0.00007 0.00000 0.00336 0.00333 2.67467 A32 1.93699 0.00002 0.00000 0.00042 0.00042 1.93741 A33 1.94419 -0.00003 0.00000 -0.00025 -0.00025 1.94395 A34 1.91303 0.00002 0.00000 -0.00024 -0.00024 1.91279 A35 1.89442 0.00000 0.00000 -0.00013 -0.00013 1.89429 A36 1.87838 0.00000 0.00000 0.00021 0.00021 1.87859 A37 1.89515 0.00000 0.00000 -0.00001 -0.00001 1.89514 A38 1.83226 0.00000 0.00000 0.00381 0.00374 1.83600 D1 -1.10589 0.00001 0.00000 0.00619 0.00618 -1.09971 D2 1.04351 0.00001 0.00000 0.00490 0.00490 1.04841 D3 3.12814 -0.00001 0.00000 0.00411 0.00412 3.13225 D4 0.99549 0.00001 0.00000 0.00626 0.00625 1.00173 D5 -3.13829 0.00001 0.00000 0.00496 0.00496 -3.13333 D6 -1.05367 -0.00001 0.00000 0.00417 0.00418 -1.04949 D7 3.08851 0.00001 0.00000 0.00594 0.00593 3.09444 D8 -1.04527 0.00001 0.00000 0.00465 0.00465 -1.04062 D9 1.03936 -0.00001 0.00000 0.00386 0.00387 1.04322 D10 1.11751 0.00005 0.00000 0.01078 0.01078 1.12829 D11 -0.92289 0.00004 0.00000 0.01154 0.01154 -0.91136 D12 -3.01378 0.00006 0.00000 0.01002 0.01002 -3.00376 D13 -1.01486 0.00003 0.00000 0.01161 0.01161 -1.00325 D14 -3.05526 0.00003 0.00000 0.01237 0.01236 -3.04290 D15 1.13704 0.00004 0.00000 0.01084 0.01085 1.14789 D16 3.13319 0.00006 0.00000 0.01164 0.01165 -3.13835 D17 1.09279 0.00005 0.00000 0.01240 0.01240 1.10519 D18 -0.99810 0.00006 0.00000 0.01088 0.01089 -0.98721 D19 3.03628 0.00002 0.00000 0.01225 0.01225 3.04853 D20 -1.13390 0.00001 0.00000 0.01221 0.01221 -1.12169 D21 0.96388 0.00000 0.00000 0.01188 0.01188 0.97576 D22 -1.12400 0.00004 0.00000 0.01103 0.01104 -1.11296 D23 0.98901 0.00003 0.00000 0.01099 0.01100 1.00000 D24 3.08678 0.00002 0.00000 0.01065 0.01067 3.09745 D25 0.99808 0.00003 0.00000 0.01256 0.01254 1.01062 D26 3.11109 0.00002 0.00000 0.01251 0.01250 3.12359 D27 -1.07432 0.00001 0.00000 0.01218 0.01217 -1.06215 D28 2.71089 -0.00008 0.00000 -0.01678 -0.01677 2.69412 D29 0.65998 -0.00010 0.00000 -0.01713 -0.01713 0.64285 D30 -1.49006 -0.00008 0.00000 -0.01704 -0.01704 -1.50710 D31 -1.21227 -0.00001 0.00000 0.00377 0.00376 -1.20851 D32 3.03345 -0.00001 0.00000 0.00397 0.00396 3.03741 D33 0.91558 0.00000 0.00000 0.00382 0.00381 0.91939 D34 0.92666 0.00000 0.00000 0.00258 0.00258 0.92924 D35 -1.11080 0.00001 0.00000 0.00278 0.00277 -1.10803 D36 3.05452 0.00001 0.00000 0.00263 0.00262 3.05714 D37 2.99673 -0.00002 0.00000 0.00162 0.00163 2.99836 D38 0.95927 -0.00001 0.00000 0.00182 0.00182 0.96109 D39 -1.15860 -0.00001 0.00000 0.00168 0.00167 -1.15693 D40 1.39047 -0.00004 0.00000 -0.00769 -0.00769 1.38277 D41 -2.54866 0.00002 0.00000 -0.00552 -0.00552 -2.55417 D42 -0.52421 -0.00003 0.00000 -0.00688 -0.00689 -0.53110 D43 -2.76854 -0.00002 0.00000 -0.00741 -0.00742 -2.77596 D44 -0.42448 0.00003 0.00000 -0.00524 -0.00524 -0.42972 D45 1.59997 -0.00001 0.00000 -0.00660 -0.00661 1.59336 D46 -0.71363 -0.00003 0.00000 -0.00770 -0.00770 -0.72133 D47 1.63043 0.00002 0.00000 -0.00553 -0.00552 1.62491 D48 -2.62830 -0.00002 0.00000 -0.00689 -0.00689 -2.63520 D49 0.44990 0.00001 0.00000 -0.00494 -0.00493 0.44497 D50 -1.62856 0.00000 0.00000 -0.00451 -0.00451 -1.63307 D51 2.59375 0.00001 0.00000 -0.00545 -0.00545 2.58829 D52 -0.53880 0.00005 0.00000 0.01855 0.01858 -0.52022 Item Value Threshold Converged? Maximum Force 0.000176 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.040347 0.001800 NO RMS Displacement 0.009733 0.001200 NO Predicted change in Energy=-6.960425D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.031536 0.274932 -0.770335 2 1 0 2.476082 -0.682526 -1.044838 3 1 0 1.834844 0.847657 -1.675532 4 1 0 2.745289 0.825987 -0.159134 5 6 0 0.733074 0.047741 0.009373 6 6 0 -0.284932 -0.673797 -0.899670 7 1 0 0.086535 -1.668905 -1.150014 8 1 0 -0.362274 -0.106489 -1.830115 9 6 0 -1.661200 -0.752476 -0.238956 10 1 0 -1.629425 -1.434594 0.610552 11 1 0 -2.376719 -1.171800 -0.951672 12 6 0 -2.103368 0.620007 0.205389 13 1 0 -2.502014 1.251044 -0.585684 14 1 0 -2.700246 0.668861 1.111809 15 1 0 -1.001230 1.177134 0.462109 16 6 0 1.016504 -0.747117 1.286002 17 1 0 0.119336 -0.836136 1.897973 18 1 0 1.381515 -1.749953 1.057509 19 1 0 1.770362 -0.229890 1.878686 20 8 0 0.242902 1.324830 0.328382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090734 0.000000 3 H 1.089075 1.774943 0.000000 4 H 1.089345 1.769903 1.768853 0.000000 5 C 1.531523 2.163962 2.166257 2.164041 0.000000 6 C 2.506559 2.764841 2.722175 3.461211 1.543798 7 H 2.775912 2.587265 3.108994 3.778267 2.170038 8 H 2.645552 3.000791 2.400338 3.649471 2.146460 9 C 3.869655 4.215619 4.104449 4.681353 2.536644 10 H 4.269890 4.490112 4.736667 4.984051 2.853092 11 H 4.643127 4.878293 4.726463 5.554659 3.475874 12 C 4.262457 4.922502 4.370263 4.866701 2.900226 13 H 4.641117 5.360127 4.489859 5.281743 3.502546 14 H 5.107583 5.768167 5.326188 5.594090 3.659077 15 H 3.395667 4.221484 3.566705 3.813877 2.118563 16 C 2.510656 2.750883 3.461743 2.748048 1.530330 17 H 3.465667 3.773326 4.306747 3.726925 2.173642 18 H 2.804229 2.599489 3.797710 3.158412 2.179625 19 H 2.709312 3.041367 3.714530 2.493606 2.155777 20 O 2.347057 3.301864 2.603391 2.597780 1.404632 6 7 8 9 10 6 C 0.000000 7 H 1.091284 0.000000 8 H 1.092496 1.762133 0.000000 9 C 1.528674 2.173579 2.153205 0.000000 10 H 2.160380 2.469618 3.053914 1.089936 0.000000 11 H 2.150880 2.520729 2.442240 1.093510 1.751585 12 C 2.490340 3.445564 2.775334 1.508862 2.147130 13 H 2.952804 3.942735 2.823117 2.200291 3.066765 14 H 3.417970 4.283356 3.836951 2.219095 2.412973 15 H 2.406962 3.447044 2.703746 2.156489 2.690314 16 C 2.544852 2.765630 3.467220 3.081497 2.815990 17 H 2.831358 3.159874 3.829226 2.782764 2.252503 18 H 2.786701 2.560605 3.752352 3.454547 3.060225 19 H 3.484329 3.752208 4.280020 4.066094 3.823353 20 O 2.404418 3.342537 2.659703 2.874486 3.346587 11 12 13 14 15 11 H 0.000000 12 C 2.150368 0.000000 13 H 2.453532 1.087623 0.000000 14 H 2.783999 1.086392 1.805468 0.000000 15 H 3.067285 1.261349 1.831853 1.888679 0.000000 16 C 4.086747 3.573563 4.458231 3.981152 2.907368 17 H 3.803082 3.150493 4.170894 3.291370 2.714890 18 H 4.300626 4.299677 5.175699 4.744932 3.820969 19 H 5.108464 4.304420 5.149707 4.624088 3.415864 20 O 3.838503 2.452933 2.894050 3.115473 1.259984 16 17 18 19 20 16 C 0.000000 17 H 1.089653 0.000000 18 H 1.091385 1.770462 0.000000 19 H 1.089541 1.758918 1.770911 0.000000 20 O 2.410074 2.673697 3.358921 2.674646 0.000000 Stoichiometry C6H13O(2) Framework group C1[X(C6H13O)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.037316 0.207068 -0.764025 2 1 0 2.478397 -0.769812 -0.966142 3 1 0 1.852816 0.715794 -1.709139 4 1 0 2.748710 0.795733 -0.186042 5 6 0 0.730125 0.042592 0.016849 6 6 0 -0.283757 -0.735373 -0.849250 7 1 0 0.083784 -1.747699 -1.025345 8 1 0 -0.348711 -0.234498 -1.817988 9 6 0 -1.666687 -0.759640 -0.198280 10 1 0 -1.647255 -1.380477 0.697345 11 1 0 -2.378055 -1.224034 -0.886797 12 6 0 -2.104382 0.643164 0.144104 13 1 0 -2.491537 1.219220 -0.693270 14 1 0 -2.709495 0.759014 1.038902 15 1 0 -1.001235 1.210766 0.371913 16 6 0 0.996442 -0.662071 1.348929 17 1 0 0.092977 -0.702776 1.956743 18 1 0 1.357271 -1.680532 1.195109 19 1 0 1.747900 -0.108678 1.911216 20 8 0 0.245013 1.341693 0.240442 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9641038 1.9349712 1.8696816 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 710 symmetry adapted cartesian basis functions of A symmetry. There are 621 symmetry adapted basis functions of A symmetry. 621 basis functions, 855 primitive gaussians, 710 cartesian basis functions 29 alpha electrons 28 beta electrons nuclear repulsion energy 338.6323252314 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 338.6193000623 Hartrees. One-electron integrals computed using PRISM. NBasis= 621 RedAO= T EigKep= 2.15D-06 NBF= 621 NBsUse= 621 1.00D-06 EigRej= -1.00D+00 NBFU= 621 Initial guess from the checkpoint file: "2-ma-15-ts04-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999753 -0.022164 -0.001520 -0.000934 Ang= -2.55 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7584 S= 0.5042 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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(UwB97XD) = -311.632481148 A.U. after 12 cycles NFock= 12 Conv=0.57D-08 -V/T= 2.0063 = 0.0000 = 0.0000 = 0.5000 = 0.7584 S= 0.5042 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7584, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003098 -0.000002109 -0.000000674 2 1 -0.000004462 0.000001353 0.000006266 3 1 -0.000000033 0.000000671 0.000000411 4 1 -0.000000432 -0.000000875 -0.000000156 5 6 -0.000014155 0.000013837 0.000011936 6 6 -0.000001775 0.000018041 0.000004313 7 1 0.000000755 0.000001296 0.000003079 8 1 0.000002061 -0.000002374 -0.000003180 9 6 0.000000556 0.000001961 -0.000005491 10 1 -0.000000623 -0.000001157 0.000001873 11 1 0.000002933 -0.000001835 0.000002493 12 6 -0.000057149 -0.000024840 -0.000005474 13 1 0.000006624 0.000003497 -0.000000065 14 1 0.000002023 -0.000001563 -0.000001236 15 1 0.000021985 0.000016831 0.000010559 16 6 -0.000002778 -0.000002273 -0.000006967 17 1 0.000003497 0.000001740 0.000003322 18 1 0.000004732 -0.000001139 0.000002489 19 1 -0.000004183 0.000002323 0.000000914 20 8 0.000043521 -0.000023385 -0.000024411 ------------------------------------------------------------------- Cartesian Forces: Max 0.000057149 RMS 0.000012303 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000046769 RMS 0.000006868 Search for a saddle point. Step number 4 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.06463 0.00108 0.00178 0.00267 0.00292 Eigenvalues --- 0.00599 0.01594 0.02661 0.03255 0.03695 Eigenvalues --- 0.03822 0.03947 0.04312 0.04421 0.04476 Eigenvalues --- 0.04564 0.04683 0.05260 0.05581 0.06325 Eigenvalues --- 0.06766 0.06926 0.07691 0.08479 0.09038 Eigenvalues --- 0.10033 0.11522 0.11860 0.12172 0.13869 Eigenvalues --- 0.14064 0.14437 0.15284 0.16445 0.17346 Eigenvalues --- 0.19103 0.23863 0.24977 0.25333 0.26028 Eigenvalues --- 0.27557 0.31568 0.32181 0.32409 0.32663 Eigenvalues --- 0.32769 0.32901 0.33042 0.33198 0.33269 Eigenvalues --- 0.33616 0.33675 0.33789 0.34062 Eigenvectors required to have negative eigenvalues: R17 R16 A31 A27 D41 1 0.75745 -0.60110 -0.10111 0.09080 -0.07005 D44 D46 D47 D43 D40 1 -0.07003 0.06759 -0.06749 0.06505 0.06503 RFO step: Lambda0=1.923229201D-09 Lambda=-4.87318650D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00026311 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06119 -0.00001 0.00000 -0.00002 -0.00002 2.06117 R2 2.05805 0.00000 0.00000 0.00000 0.00000 2.05805 R3 2.05856 0.00000 0.00000 0.00000 0.00000 2.05856 R4 2.89416 -0.00001 0.00000 0.00000 0.00000 2.89416 R5 2.91736 0.00000 0.00000 -0.00005 -0.00005 2.91731 R6 2.89191 0.00000 0.00000 0.00000 0.00000 2.89190 R7 2.65437 -0.00003 0.00000 -0.00016 -0.00016 2.65421 R8 2.06223 0.00000 0.00000 0.00000 0.00000 2.06223 R9 2.06452 0.00000 0.00000 0.00000 0.00000 2.06452 R10 2.88878 0.00000 0.00000 0.00000 0.00000 2.88877 R11 2.05968 0.00000 0.00000 0.00001 0.00001 2.05969 R12 2.06643 0.00000 0.00000 -0.00001 -0.00001 2.06643 R13 2.85134 0.00000 0.00000 0.00000 0.00000 2.85134 R14 2.05531 0.00000 0.00000 0.00000 0.00000 2.05531 R15 2.05298 0.00000 0.00000 -0.00001 -0.00001 2.05297 R16 2.38361 0.00005 0.00000 0.00019 0.00019 2.38380 R17 2.38103 0.00002 0.00000 0.00034 0.00034 2.38137 R18 2.05915 0.00000 0.00000 0.00000 0.00000 2.05914 R19 2.06242 0.00000 0.00000 0.00000 0.00000 2.06242 R20 2.05893 0.00000 0.00000 0.00000 0.00000 2.05893 A1 1.90293 0.00000 0.00000 0.00004 0.00004 1.90297 A2 1.89464 0.00000 0.00000 0.00000 0.00000 1.89464 A3 1.92139 -0.00001 0.00000 -0.00005 -0.00005 1.92134 A4 1.89510 0.00000 0.00000 0.00000 0.00000 1.89511 A5 1.92628 0.00000 0.00000 0.00001 0.00001 1.92628 A6 1.92293 0.00000 0.00000 -0.00001 -0.00001 1.92292 A7 1.90564 0.00000 0.00000 -0.00002 -0.00002 1.90562 A8 1.92275 0.00000 0.00000 -0.00006 -0.00006 1.92269 A9 1.85107 0.00000 0.00000 -0.00004 -0.00004 1.85102 A10 1.95044 0.00000 0.00000 0.00008 0.00008 1.95052 A11 1.90557 0.00000 0.00000 -0.00004 -0.00004 1.90553 A12 1.92561 0.00000 0.00000 0.00007 0.00007 1.92568 A13 1.91432 -0.00001 0.00000 -0.00002 -0.00002 1.91430 A14 1.88124 0.00000 0.00000 0.00000 0.00000 1.88124 A15 1.94253 0.00001 0.00000 0.00002 0.00002 1.94254 A16 1.87783 0.00000 0.00000 -0.00001 -0.00001 1.87782 A17 1.93765 -0.00001 0.00000 -0.00005 -0.00005 1.93759 A18 1.90826 0.00000 0.00000 0.00006 0.00006 1.90832 A19 1.92073 0.00000 0.00000 -0.00003 -0.00003 1.92070 A20 1.90406 0.00000 0.00000 -0.00002 -0.00002 1.90405 A21 1.92229 0.00000 0.00000 0.00007 0.00007 1.92236 A22 1.86198 0.00000 0.00000 -0.00003 -0.00003 1.86195 A23 1.92653 0.00000 0.00000 -0.00003 -0.00003 1.92650 A24 1.92730 0.00000 0.00000 0.00003 0.00003 1.92733 A25 2.00531 0.00000 0.00000 0.00003 0.00003 2.00535 A26 2.03489 0.00000 0.00000 -0.00002 -0.00002 2.03487 A27 1.77792 -0.00001 0.00000 0.00003 0.00003 1.77795 A28 1.95992 0.00000 0.00000 0.00003 0.00003 1.95996 A29 1.78445 0.00000 0.00000 -0.00015 -0.00015 1.78430 A30 1.86543 0.00001 0.00000 0.00006 0.00006 1.86549 A31 2.67467 -0.00001 0.00000 -0.00024 -0.00024 2.67443 A32 1.93741 0.00000 0.00000 0.00007 0.00007 1.93748 A33 1.94395 0.00000 0.00000 0.00004 0.00004 1.94399 A34 1.91279 0.00000 0.00000 -0.00007 -0.00007 1.91272 A35 1.89429 0.00000 0.00000 0.00002 0.00002 1.89431 A36 1.87859 0.00000 0.00000 -0.00005 -0.00005 1.87853 A37 1.89514 0.00000 0.00000 -0.00001 -0.00001 1.89513 A38 1.83600 0.00000 0.00000 -0.00008 -0.00008 1.83592 D1 -1.09971 0.00000 0.00000 0.00000 0.00000 -1.09971 D2 1.04841 0.00000 0.00000 0.00004 0.00004 1.04845 D3 3.13225 0.00000 0.00000 0.00008 0.00008 3.13233 D4 1.00173 0.00000 0.00000 0.00003 0.00003 1.00176 D5 -3.13333 0.00000 0.00000 0.00007 0.00007 -3.13326 D6 -1.04949 0.00000 0.00000 0.00011 0.00011 -1.04938 D7 3.09444 0.00000 0.00000 0.00003 0.00003 3.09448 D8 -1.04062 0.00000 0.00000 0.00008 0.00008 -1.04054 D9 1.04322 0.00000 0.00000 0.00011 0.00011 1.04333 D10 1.12829 0.00000 0.00000 -0.00018 -0.00018 1.12811 D11 -0.91136 0.00000 0.00000 -0.00016 -0.00016 -0.91151 D12 -3.00376 0.00000 0.00000 -0.00024 -0.00024 -3.00400 D13 -1.00325 0.00000 0.00000 -0.00014 -0.00014 -1.00339 D14 -3.04290 0.00000 0.00000 -0.00012 -0.00012 -3.04302 D15 1.14789 0.00000 0.00000 -0.00021 -0.00021 1.14768 D16 -3.13835 0.00000 0.00000 -0.00026 -0.00026 -3.13861 D17 1.10519 0.00000 0.00000 -0.00024 -0.00024 1.10495 D18 -0.98721 -0.00001 0.00000 -0.00033 -0.00033 -0.98754 D19 3.04853 0.00000 0.00000 0.00047 0.00047 3.04900 D20 -1.12169 0.00000 0.00000 0.00057 0.00057 -1.12112 D21 0.97576 0.00000 0.00000 0.00054 0.00054 0.97630 D22 -1.11296 0.00000 0.00000 0.00046 0.00046 -1.11251 D23 1.00000 0.00000 0.00000 0.00055 0.00055 1.00056 D24 3.09745 0.00000 0.00000 0.00053 0.00053 3.09798 D25 1.01062 0.00000 0.00000 0.00051 0.00051 1.01113 D26 3.12359 0.00001 0.00000 0.00061 0.00061 3.12420 D27 -1.06215 0.00001 0.00000 0.00058 0.00058 -1.06157 D28 2.69412 0.00000 0.00000 0.00051 0.00051 2.69463 D29 0.64285 0.00000 0.00000 0.00058 0.00058 0.64343 D30 -1.50710 0.00000 0.00000 0.00046 0.00046 -1.50664 D31 -1.20851 0.00000 0.00000 -0.00012 -0.00012 -1.20863 D32 3.03741 0.00000 0.00000 -0.00006 -0.00006 3.03734 D33 0.91939 0.00000 0.00000 -0.00013 -0.00013 0.91926 D34 0.92924 0.00000 0.00000 -0.00017 -0.00017 0.92907 D35 -1.10803 0.00000 0.00000 -0.00011 -0.00011 -1.10814 D36 3.05714 0.00000 0.00000 -0.00018 -0.00018 3.05696 D37 2.99836 0.00000 0.00000 -0.00018 -0.00018 2.99818 D38 0.96109 0.00000 0.00000 -0.00012 -0.00012 0.96098 D39 -1.15693 0.00000 0.00000 -0.00019 -0.00019 -1.15711 D40 1.38277 0.00000 0.00000 0.00005 0.00005 1.38282 D41 -2.55417 0.00000 0.00000 0.00011 0.00011 -2.55406 D42 -0.53110 0.00001 0.00000 0.00019 0.00019 -0.53090 D43 -2.77596 0.00000 0.00000 0.00004 0.00004 -2.77592 D44 -0.42972 0.00000 0.00000 0.00010 0.00010 -0.42962 D45 1.59336 0.00000 0.00000 0.00018 0.00018 1.59354 D46 -0.72133 0.00000 0.00000 0.00000 0.00000 -0.72133 D47 1.62491 0.00000 0.00000 0.00007 0.00007 1.62498 D48 -2.63520 0.00000 0.00000 0.00015 0.00015 -2.63505 D49 0.44497 0.00000 0.00000 0.00028 0.00028 0.44525 D50 -1.63307 0.00000 0.00000 0.00029 0.00029 -1.63278 D51 2.58829 0.00000 0.00000 0.00030 0.00030 2.58859 D52 -0.52022 -0.00001 0.00000 -0.00074 -0.00074 -0.52096 Item Value Threshold Converged? Maximum Force 0.000047 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000980 0.001800 YES RMS Displacement 0.000263 0.001200 YES Predicted change in Energy=-2.340434D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0907 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0891 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0893 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5315 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5438 -DE/DX = 0.0 ! ! R6 R(5,16) 1.5303 -DE/DX = 0.0 ! ! R7 R(5,20) 1.4046 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0913 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0925 -DE/DX = 0.0 ! ! R10 R(6,9) 1.5287 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0899 -DE/DX = 0.0 ! ! R12 R(9,11) 1.0935 -DE/DX = 0.0 ! ! R13 R(9,12) 1.5089 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0876 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0864 -DE/DX = 0.0 ! ! R16 R(12,15) 1.2613 -DE/DX = 0.0 ! ! R17 R(15,20) 1.26 -DE/DX = 0.0 ! ! R18 R(16,17) 1.0897 -DE/DX = 0.0 ! ! R19 R(16,18) 1.0914 -DE/DX = 0.0 ! ! R20 R(16,19) 1.0895 -DE/DX = 0.0 ! ! A1 A(2,1,3) 109.0296 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.5547 -DE/DX = 0.0 ! ! A3 A(2,1,5) 110.0874 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.5815 -DE/DX = 0.0 ! ! A5 A(3,1,5) 110.3675 -DE/DX = 0.0 ! ! A6 A(4,1,5) 110.1758 -DE/DX = 0.0 ! ! A7 A(1,5,6) 109.1851 -DE/DX = 0.0 ! ! A8 A(1,5,16) 110.1654 -DE/DX = 0.0 ! ! A9 A(1,5,20) 106.0583 -DE/DX = 0.0 ! ! A10 A(6,5,16) 111.7519 -DE/DX = 0.0 ! ! A11 A(6,5,20) 109.1811 -DE/DX = 0.0 ! ! A12 A(16,5,20) 110.329 -DE/DX = 0.0 ! ! A13 A(5,6,7) 109.6825 -DE/DX = 0.0 ! ! A14 A(5,6,8) 107.7869 -DE/DX = 0.0 ! ! A15 A(5,6,9) 111.2985 -DE/DX = 0.0 ! ! A16 A(7,6,8) 107.5919 -DE/DX = 0.0 ! ! A17 A(7,6,9) 111.0189 -DE/DX = 0.0 ! ! A18 A(8,6,9) 109.3351 -DE/DX = 0.0 ! ! A19 A(6,9,10) 110.0498 -DE/DX = 0.0 ! ! A20 A(6,9,11) 109.0947 -DE/DX = 0.0 ! ! A21 A(6,9,12) 110.1389 -DE/DX = 0.0 ! ! A22 A(10,9,11) 106.6835 -DE/DX = 0.0 ! ! A23 A(10,9,12) 110.3822 -DE/DX = 0.0 ! ! A24 A(11,9,12) 110.4259 -DE/DX = 0.0 ! ! A25 A(9,12,13) 114.896 -DE/DX = 0.0 ! ! A26 A(9,12,14) 116.5907 -DE/DX = 0.0 ! ! A27 A(9,12,15) 101.8674 -DE/DX = 0.0 ! ! A28 A(13,12,14) 112.2954 -DE/DX = 0.0 ! ! A29 A(13,12,15) 102.2414 -DE/DX = 0.0 ! ! A30 A(14,12,15) 106.8814 -DE/DX = 0.0 ! ! A31 A(12,15,20) 153.2472 -DE/DX = 0.0 ! ! A32 A(5,16,17) 111.0053 -DE/DX = 0.0 ! ! A33 A(5,16,18) 111.38 -DE/DX = 0.0 ! ! A34 A(5,16,19) 109.5951 -DE/DX = 0.0 ! ! A35 A(17,16,18) 108.5348 -DE/DX = 0.0 ! ! A36 A(17,16,19) 107.6352 -DE/DX = 0.0 ! ! A37 A(18,16,19) 108.5834 -DE/DX = 0.0 ! ! A38 A(5,20,15) 105.195 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) -63.0089 -DE/DX = 0.0 ! ! D2 D(2,1,5,16) 60.0694 -DE/DX = 0.0 ! ! D3 D(2,1,5,20) 179.4648 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) 57.3951 -DE/DX = 0.0 ! ! D5 D(3,1,5,16) -179.5266 -DE/DX = 0.0 ! ! D6 D(3,1,5,20) -60.1311 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) 177.2986 -DE/DX = 0.0 ! ! D8 D(4,1,5,16) -59.6231 -DE/DX = 0.0 ! ! D9 D(4,1,5,20) 59.7723 -DE/DX = 0.0 ! ! D10 D(1,5,6,7) 64.6461 -DE/DX = 0.0 ! ! D11 D(1,5,6,8) -52.217 -DE/DX = 0.0 ! ! D12 D(1,5,6,9) -172.1028 -DE/DX = 0.0 ! ! D13 D(16,5,6,7) -57.4821 -DE/DX = 0.0 ! ! D14 D(16,5,6,8) -174.3451 -DE/DX = 0.0 ! ! D15 D(16,5,6,9) 65.7691 -DE/DX = 0.0 ! ! D16 D(20,5,6,7) -179.8144 -DE/DX = 0.0 ! ! D17 D(20,5,6,8) 63.3226 -DE/DX = 0.0 ! ! D18 D(20,5,6,9) -56.5632 -DE/DX = 0.0 ! ! D19 D(1,5,16,17) 174.6681 -DE/DX = 0.0 ! ! D20 D(1,5,16,18) -64.2679 -DE/DX = 0.0 ! ! D21 D(1,5,16,19) 55.907 -DE/DX = 0.0 ! ! D22 D(6,5,16,17) -63.7681 -DE/DX = 0.0 ! ! D23 D(6,5,16,18) 57.2959 -DE/DX = 0.0 ! ! D24 D(6,5,16,19) 177.4708 -DE/DX = 0.0 ! ! D25 D(20,5,16,17) 57.9045 -DE/DX = 0.0 ! ! D26 D(20,5,16,18) 178.9685 -DE/DX = 0.0 ! ! D27 D(20,5,16,19) -60.8566 -DE/DX = 0.0 ! ! D28 D(1,5,20,15) 154.3616 -DE/DX = 0.0 ! ! D29 D(6,5,20,15) 36.8327 -DE/DX = 0.0 ! ! D30 D(16,5,20,15) -86.3504 -DE/DX = 0.0 ! ! D31 D(5,6,9,10) -69.2425 -DE/DX = 0.0 ! ! D32 D(5,6,9,11) 174.0306 -DE/DX = 0.0 ! ! D33 D(5,6,9,12) 52.6771 -DE/DX = 0.0 ! ! D34 D(7,6,9,10) 53.2414 -DE/DX = 0.0 ! ! D35 D(7,6,9,11) -63.4855 -DE/DX = 0.0 ! ! D36 D(7,6,9,12) 175.1611 -DE/DX = 0.0 ! ! D37 D(8,6,9,10) 171.7934 -DE/DX = 0.0 ! ! D38 D(8,6,9,11) 55.0665 -DE/DX = 0.0 ! ! D39 D(8,6,9,12) -66.2869 -DE/DX = 0.0 ! ! D40 D(6,9,12,13) 79.2271 -DE/DX = 0.0 ! ! D41 D(6,9,12,14) -146.3434 -DE/DX = 0.0 ! ! D42 D(6,9,12,15) -30.4296 -DE/DX = 0.0 ! ! D43 D(10,9,12,13) -159.0505 -DE/DX = 0.0 ! ! D44 D(10,9,12,14) -24.6211 -DE/DX = 0.0 ! ! D45 D(10,9,12,15) 91.2928 -DE/DX = 0.0 ! ! D46 D(11,9,12,13) -41.3289 -DE/DX = 0.0 ! ! D47 D(11,9,12,14) 93.1005 -DE/DX = 0.0 ! ! D48 D(11,9,12,15) -150.9856 -DE/DX = 0.0 ! ! D49 D(9,12,15,20) 25.4948 -DE/DX = 0.0 ! ! D50 D(13,12,15,20) -93.568 -DE/DX = 0.0 ! ! D51 D(14,12,15,20) 148.2982 -DE/DX = 0.0 ! ! D52 D(12,15,20,5) -29.8066 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.031536 0.274932 -0.770335 2 1 0 2.476082 -0.682526 -1.044838 3 1 0 1.834844 0.847657 -1.675532 4 1 0 2.745289 0.825987 -0.159134 5 6 0 0.733074 0.047741 0.009373 6 6 0 -0.284932 -0.673797 -0.899670 7 1 0 0.086535 -1.668905 -1.150014 8 1 0 -0.362274 -0.106489 -1.830115 9 6 0 -1.661200 -0.752476 -0.238956 10 1 0 -1.629425 -1.434594 0.610552 11 1 0 -2.376719 -1.171800 -0.951672 12 6 0 -2.103368 0.620007 0.205389 13 1 0 -2.502014 1.251044 -0.585684 14 1 0 -2.700246 0.668861 1.111809 15 1 0 -1.001230 1.177134 0.462109 16 6 0 1.016504 -0.747117 1.286002 17 1 0 0.119336 -0.836136 1.897973 18 1 0 1.381515 -1.749953 1.057509 19 1 0 1.770362 -0.229890 1.878686 20 8 0 0.242902 1.324830 0.328382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090734 0.000000 3 H 1.089075 1.774943 0.000000 4 H 1.089345 1.769903 1.768853 0.000000 5 C 1.531523 2.163962 2.166257 2.164041 0.000000 6 C 2.506559 2.764841 2.722175 3.461211 1.543798 7 H 2.775912 2.587265 3.108994 3.778267 2.170038 8 H 2.645552 3.000791 2.400338 3.649471 2.146460 9 C 3.869655 4.215619 4.104449 4.681353 2.536644 10 H 4.269890 4.490112 4.736667 4.984051 2.853092 11 H 4.643127 4.878293 4.726463 5.554659 3.475874 12 C 4.262457 4.922502 4.370263 4.866701 2.900226 13 H 4.641117 5.360127 4.489859 5.281743 3.502546 14 H 5.107583 5.768167 5.326188 5.594090 3.659077 15 H 3.395667 4.221484 3.566705 3.813877 2.118563 16 C 2.510656 2.750883 3.461743 2.748048 1.530330 17 H 3.465667 3.773326 4.306747 3.726925 2.173642 18 H 2.804229 2.599489 3.797710 3.158412 2.179625 19 H 2.709312 3.041367 3.714530 2.493606 2.155777 20 O 2.347057 3.301864 2.603391 2.597780 1.404632 6 7 8 9 10 6 C 0.000000 7 H 1.091284 0.000000 8 H 1.092496 1.762133 0.000000 9 C 1.528674 2.173579 2.153205 0.000000 10 H 2.160380 2.469618 3.053914 1.089936 0.000000 11 H 2.150880 2.520729 2.442240 1.093510 1.751585 12 C 2.490340 3.445564 2.775334 1.508862 2.147130 13 H 2.952804 3.942735 2.823117 2.200291 3.066765 14 H 3.417970 4.283356 3.836951 2.219095 2.412973 15 H 2.406962 3.447044 2.703746 2.156489 2.690314 16 C 2.544852 2.765630 3.467220 3.081497 2.815990 17 H 2.831358 3.159874 3.829226 2.782764 2.252503 18 H 2.786701 2.560605 3.752352 3.454547 3.060225 19 H 3.484329 3.752208 4.280020 4.066094 3.823353 20 O 2.404418 3.342537 2.659703 2.874486 3.346587 11 12 13 14 15 11 H 0.000000 12 C 2.150368 0.000000 13 H 2.453532 1.087623 0.000000 14 H 2.783999 1.086392 1.805468 0.000000 15 H 3.067285 1.261349 1.831853 1.888679 0.000000 16 C 4.086747 3.573563 4.458231 3.981152 2.907368 17 H 3.803082 3.150493 4.170894 3.291370 2.714890 18 H 4.300626 4.299677 5.175699 4.744932 3.820969 19 H 5.108464 4.304420 5.149707 4.624088 3.415864 20 O 3.838503 2.452933 2.894050 3.115473 1.259984 16 17 18 19 20 16 C 0.000000 17 H 1.089653 0.000000 18 H 1.091385 1.770462 0.000000 19 H 1.089541 1.758918 1.770911 0.000000 20 O 2.410074 2.673697 3.358921 2.674646 0.000000 Stoichiometry C6H13O(2) Framework group C1[X(C6H13O)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.037316 0.207068 -0.764025 2 1 0 2.478397 -0.769812 -0.966142 3 1 0 1.852816 0.715794 -1.709139 4 1 0 2.748710 0.795733 -0.186042 5 6 0 0.730125 0.042592 0.016849 6 6 0 -0.283757 -0.735373 -0.849250 7 1 0 0.083784 -1.747699 -1.025345 8 1 0 -0.348711 -0.234498 -1.817988 9 6 0 -1.666687 -0.759640 -0.198280 10 1 0 -1.647255 -1.380477 0.697345 11 1 0 -2.378055 -1.224034 -0.886797 12 6 0 -2.104382 0.643164 0.144104 13 1 0 -2.491537 1.219220 -0.693270 14 1 0 -2.709495 0.759014 1.038902 15 1 0 -1.001235 1.210766 0.371913 16 6 0 0.996442 -0.662071 1.348929 17 1 0 0.092977 -0.702776 1.956743 18 1 0 1.357271 -1.680532 1.195109 19 1 0 1.747900 -0.108678 1.911216 20 8 0 0.245013 1.341693 0.240442 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9641038 1.9349712 1.8696816 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 2-A. Alpha occ. eigenvalues -- -19.25459 -10.33943 -10.29607 -10.29189 -10.28651 Alpha occ. eigenvalues -- -10.27297 -10.26780 -1.11164 -0.90632 -0.87162 Alpha occ. eigenvalues -- -0.78912 -0.78302 -0.70179 -0.64218 -0.59255 Alpha occ. eigenvalues -- -0.56203 -0.54132 -0.52887 -0.50430 -0.48943 Alpha occ. eigenvalues -- -0.47399 -0.46173 -0.45540 -0.44379 -0.43326 Alpha occ. eigenvalues -- -0.41896 -0.41587 -0.34978 -0.31647 Alpha virt. eigenvalues -- 0.02931 0.03697 0.03853 0.04102 0.05360 Alpha virt. eigenvalues -- 0.05533 0.05706 0.05951 0.06293 0.07687 Alpha virt. eigenvalues -- 0.08033 0.08215 0.08430 0.10713 0.11327 Alpha virt. eigenvalues -- 0.11505 0.11986 0.12174 0.12706 0.12922 Alpha virt. eigenvalues -- 0.13550 0.13686 0.14045 0.14493 0.14727 Alpha virt. eigenvalues -- 0.15076 0.15916 0.16398 0.16822 0.17131 Alpha virt. eigenvalues -- 0.17431 0.18528 0.18857 0.19129 0.19811 Alpha virt. eigenvalues -- 0.20326 0.21843 0.22529 0.23193 0.24035 Alpha virt. eigenvalues -- 0.24290 0.24837 0.25446 0.26366 0.26883 Alpha virt. eigenvalues -- 0.27197 0.27604 0.27910 0.28310 0.28887 Alpha virt. eigenvalues -- 0.29537 0.30120 0.30438 0.31442 0.31494 Alpha virt. eigenvalues -- 0.32150 0.32674 0.33154 0.33696 0.34062 Alpha virt. eigenvalues -- 0.34892 0.35667 0.36089 0.36159 0.36755 Alpha virt. eigenvalues -- 0.36983 0.37573 0.38058 0.38548 0.38887 Alpha virt. eigenvalues -- 0.39433 0.39789 0.39971 0.40542 0.41176 Alpha virt. eigenvalues -- 0.41343 0.41937 0.42564 0.43116 0.43287 Alpha virt. eigenvalues -- 0.43667 0.44267 0.44685 0.45174 0.45640 Alpha virt. eigenvalues -- 0.45848 0.46308 0.46509 0.47422 0.47834 Alpha virt. eigenvalues -- 0.48058 0.48568 0.49190 0.49355 0.50017 Alpha virt. eigenvalues -- 0.51022 0.51995 0.52640 0.53064 0.53854 Alpha virt. eigenvalues -- 0.54220 0.54585 0.55293 0.55828 0.56324 Alpha virt. eigenvalues -- 0.57201 0.57552 0.57946 0.58269 0.58987 Alpha virt. eigenvalues -- 0.59584 0.60025 0.60637 0.61249 0.61574 Alpha virt. eigenvalues -- 0.62146 0.62825 0.63671 0.63905 0.64318 Alpha virt. eigenvalues -- 0.65251 0.65624 0.66620 0.67738 0.68494 Alpha virt. eigenvalues -- 0.69161 0.70113 0.71202 0.72249 0.72817 Alpha virt. eigenvalues -- 0.73819 0.74166 0.74786 0.76219 0.76741 Alpha virt. eigenvalues -- 0.76985 0.77926 0.78149 0.79438 0.79926 Alpha virt. eigenvalues -- 0.80546 0.80987 0.81432 0.82463 0.82961 Alpha virt. eigenvalues -- 0.83237 0.83844 0.84320 0.84756 0.85607 Alpha virt. eigenvalues -- 0.85655 0.86694 0.88087 0.88808 0.89482 Alpha virt. eigenvalues -- 0.89637 0.90758 0.91084 0.92229 0.92829 Alpha virt. eigenvalues -- 0.93024 0.93419 0.94036 0.94579 0.95433 Alpha virt. eigenvalues -- 0.95963 0.97207 0.98070 0.98302 0.98788 Alpha virt. eigenvalues -- 0.99249 1.00128 1.00593 1.00826 1.01544 Alpha virt. eigenvalues -- 1.02231 1.03140 1.04631 1.05440 1.05783 Alpha virt. eigenvalues -- 1.06851 1.07287 1.07810 1.08870 1.09843 Alpha virt. eigenvalues -- 1.10225 1.11428 1.12188 1.12410 1.13630 Alpha virt. eigenvalues -- 1.13919 1.15077 1.15360 1.15744 1.16564 Alpha virt. eigenvalues -- 1.17213 1.18201 1.18928 1.19926 1.20346 Alpha virt. eigenvalues -- 1.20915 1.21702 1.23318 1.23581 1.24182 Alpha virt. eigenvalues -- 1.25137 1.25331 1.26232 1.27266 1.28645 Alpha virt. eigenvalues -- 1.29085 1.30407 1.30658 1.31983 1.32629 Alpha virt. eigenvalues -- 1.33441 1.35679 1.35871 1.36495 1.37339 Alpha virt. eigenvalues -- 1.37801 1.38853 1.39469 1.40197 1.40656 Alpha virt. eigenvalues -- 1.41875 1.42670 1.43225 1.43547 1.44780 Alpha virt. eigenvalues -- 1.45016 1.45979 1.46580 1.46926 1.48408 Alpha virt. eigenvalues -- 1.49356 1.50810 1.51161 1.51536 1.52895 Alpha virt. eigenvalues -- 1.53427 1.54677 1.54760 1.55381 1.56069 Alpha virt. eigenvalues -- 1.56227 1.57895 1.58675 1.59040 1.59422 Alpha virt. eigenvalues -- 1.60300 1.60534 1.61914 1.62830 1.63174 Alpha virt. eigenvalues -- 1.63443 1.64504 1.65352 1.65939 1.66729 Alpha virt. eigenvalues -- 1.67136 1.67424 1.68265 1.68793 1.69886 Alpha virt. eigenvalues -- 1.71269 1.72133 1.72943 1.74002 1.74332 Alpha virt. eigenvalues -- 1.75449 1.76443 1.77005 1.77937 1.78296 Alpha virt. eigenvalues -- 1.78857 1.80460 1.81120 1.81529 1.81966 Alpha virt. eigenvalues -- 1.83034 1.83341 1.84588 1.85525 1.86670 Alpha virt. eigenvalues -- 1.87832 1.89217 1.89727 1.90123 1.91202 Alpha virt. eigenvalues -- 1.91409 1.92829 1.93447 1.94696 1.96785 Alpha virt. eigenvalues -- 1.97215 1.98671 1.98734 1.99055 2.01792 Alpha virt. eigenvalues -- 2.02635 2.03027 2.03747 2.05239 2.06200 Alpha virt. eigenvalues -- 2.06649 2.07462 2.09506 2.10489 2.11255 Alpha virt. eigenvalues -- 2.12719 2.13177 2.14826 2.15729 2.16380 Alpha virt. eigenvalues -- 2.16938 2.18528 2.19260 2.19606 2.22352 Alpha virt. eigenvalues -- 2.23095 2.24227 2.25427 2.26111 2.27400 Alpha virt. eigenvalues -- 2.27572 2.28655 2.30205 2.31041 2.32196 Alpha virt. eigenvalues -- 2.34273 2.34323 2.36629 2.37151 2.39956 Alpha virt. eigenvalues -- 2.40350 2.42140 2.43987 2.47340 2.47821 Alpha virt. eigenvalues -- 2.49296 2.53512 2.57717 2.58557 2.59072 Alpha virt. eigenvalues -- 2.65350 2.67029 2.68475 2.71008 2.72218 Alpha virt. eigenvalues -- 2.74355 2.81249 2.83728 2.85575 2.89582 Alpha virt. eigenvalues -- 2.92188 2.94816 2.98923 3.00756 3.05386 Alpha virt. eigenvalues -- 3.07446 3.08765 3.10629 3.12197 3.18405 Alpha virt. eigenvalues -- 3.19436 3.22890 3.24728 3.26987 3.27882 Alpha virt. eigenvalues -- 3.29545 3.30152 3.32007 3.33331 3.34012 Alpha virt. eigenvalues -- 3.35316 3.36563 3.38368 3.41216 3.41586 Alpha virt. eigenvalues -- 3.43000 3.44839 3.46180 3.46935 3.47907 Alpha virt. eigenvalues -- 3.49431 3.51293 3.52120 3.52436 3.53044 Alpha virt. eigenvalues -- 3.54183 3.55399 3.56468 3.56882 3.58257 Alpha virt. eigenvalues -- 3.59246 3.60166 3.61649 3.62481 3.63471 Alpha virt. eigenvalues -- 3.65133 3.65953 3.67900 3.69063 3.70244 Alpha virt. eigenvalues -- 3.70552 3.71347 3.72980 3.73831 3.74186 Alpha virt. eigenvalues -- 3.76313 3.77646 3.78718 3.79481 3.79877 Alpha virt. eigenvalues -- 3.80381 3.81612 3.82208 3.82834 3.84337 Alpha virt. eigenvalues -- 3.85329 3.87531 3.88718 3.89746 3.90602 Alpha virt. eigenvalues -- 3.92080 3.93145 3.94407 3.97100 3.97616 Alpha virt. eigenvalues -- 4.00045 4.00201 4.01140 4.01682 4.03862 Alpha virt. eigenvalues -- 4.04711 4.06170 4.07478 4.07728 4.09074 Alpha virt. eigenvalues -- 4.09865 4.11397 4.13335 4.13902 4.15276 Alpha virt. eigenvalues -- 4.16352 4.18277 4.19539 4.20232 4.21108 Alpha virt. eigenvalues -- 4.22544 4.24445 4.25966 4.27002 4.28006 Alpha virt. eigenvalues -- 4.29626 4.31776 4.33002 4.33454 4.36405 Alpha virt. eigenvalues -- 4.37398 4.39767 4.41435 4.42646 4.44022 Alpha virt. eigenvalues -- 4.44674 4.46406 4.48749 4.49770 4.50616 Alpha virt. eigenvalues -- 4.52652 4.54408 4.56074 4.58146 4.59578 Alpha virt. eigenvalues -- 4.61552 4.62484 4.63756 4.65154 4.66174 Alpha virt. eigenvalues -- 4.68158 4.68790 4.70070 4.71657 4.73109 Alpha virt. eigenvalues -- 4.74495 4.75431 4.78050 4.78180 4.79914 Alpha virt. eigenvalues -- 4.80196 4.82736 4.83922 4.84820 4.87019 Alpha virt. eigenvalues -- 4.89427 4.90755 4.91857 4.93400 4.94620 Alpha virt. eigenvalues -- 4.97289 4.99577 5.00598 5.03384 5.03665 Alpha virt. eigenvalues -- 5.05833 5.07353 5.08283 5.09176 5.11784 Alpha virt. eigenvalues -- 5.12786 5.14741 5.15300 5.16710 5.17086 Alpha virt. eigenvalues -- 5.19612 5.21473 5.22194 5.24167 5.25046 Alpha virt. eigenvalues -- 5.27478 5.28542 5.30481 5.31311 5.32652 Alpha virt. eigenvalues -- 5.33758 5.34629 5.36039 5.39316 5.39969 Alpha virt. eigenvalues -- 5.41017 5.43929 5.45773 5.46868 5.49718 Alpha virt. eigenvalues -- 5.52494 5.53836 5.55904 5.58871 5.60750 Alpha virt. eigenvalues -- 5.63027 5.64474 5.65800 5.66727 5.69943 Alpha virt. eigenvalues -- 5.74361 5.81320 5.82811 5.83631 5.84585 Alpha virt. eigenvalues -- 5.87045 5.88796 5.90468 5.94508 5.98837 Alpha virt. eigenvalues -- 5.99926 6.01324 6.04601 6.06407 6.10561 Alpha virt. eigenvalues -- 6.13685 6.14381 6.22318 6.32251 6.42477 Alpha virt. eigenvalues -- 6.52331 6.58062 6.58782 6.62496 6.64198 Alpha virt. eigenvalues -- 6.68837 6.73198 6.73437 6.77267 6.79243 Alpha virt. eigenvalues -- 6.85603 6.93362 7.08727 7.18232 7.28892 Alpha virt. eigenvalues -- 7.38953 7.56720 7.65392 7.85358 8.20533 Alpha virt. eigenvalues -- 16.04068 17.36651 17.56247 17.80656 17.97035 Alpha virt. eigenvalues -- 18.19365 19.20491 Beta occ. eigenvalues -- -19.24125 -10.33977 -10.29214 -10.28956 -10.28584 Beta occ. eigenvalues -- -10.27213 -10.26783 -1.08032 -0.89817 -0.86272 Beta occ. eigenvalues -- -0.78776 -0.77373 -0.69097 -0.63213 -0.57703 Beta occ. eigenvalues -- -0.55581 -0.53505 -0.52419 -0.49950 -0.48325 Beta occ. eigenvalues -- -0.46189 -0.45095 -0.44298 -0.44076 -0.42012 Beta occ. eigenvalues -- -0.41351 -0.39925 -0.33699 Beta virt. eigenvalues -- -0.04419 0.03061 0.03866 0.03896 0.04209 Beta virt. eigenvalues -- 0.05453 0.05645 0.05795 0.05981 0.06399 Beta virt. eigenvalues -- 0.07760 0.08141 0.08355 0.08502 0.10814 Beta virt. eigenvalues -- 0.11446 0.11630 0.12109 0.12209 0.12845 Beta virt. eigenvalues -- 0.12966 0.13657 0.13749 0.14147 0.14592 Beta virt. eigenvalues -- 0.14799 0.15215 0.16045 0.16574 0.16989 Beta virt. eigenvalues -- 0.17243 0.17488 0.18609 0.18940 0.19277 Beta virt. eigenvalues -- 0.19930 0.20405 0.21923 0.22592 0.23346 Beta virt. eigenvalues -- 0.24149 0.24486 0.25041 0.25536 0.26466 Beta virt. eigenvalues -- 0.27119 0.27301 0.27819 0.28090 0.28464 Beta virt. eigenvalues -- 0.29053 0.29636 0.30246 0.30571 0.31565 Beta virt. eigenvalues -- 0.31749 0.32252 0.32860 0.33234 0.33822 Beta virt. eigenvalues -- 0.34173 0.35008 0.35742 0.36225 0.36270 Beta virt. eigenvalues -- 0.36849 0.37127 0.37728 0.38179 0.38675 Beta virt. eigenvalues -- 0.39203 0.39559 0.39958 0.40145 0.40678 Beta virt. eigenvalues -- 0.41361 0.41508 0.42092 0.42784 0.43284 Beta virt. eigenvalues -- 0.43374 0.43828 0.44413 0.44886 0.45344 Beta virt. eigenvalues -- 0.45713 0.45989 0.46408 0.46581 0.47505 Beta virt. eigenvalues -- 0.47885 0.48165 0.48656 0.49298 0.49583 Beta virt. eigenvalues -- 0.50564 0.51346 0.52285 0.52783 0.53239 Beta virt. eigenvalues -- 0.53996 0.54332 0.54772 0.55427 0.55917 Beta virt. eigenvalues -- 0.56374 0.57296 0.57637 0.57986 0.58350 Beta virt. eigenvalues -- 0.58997 0.59665 0.60049 0.60680 0.61390 Beta virt. eigenvalues -- 0.61644 0.62293 0.62882 0.63951 0.64119 Beta virt. eigenvalues -- 0.64407 0.65295 0.65754 0.66730 0.67789 Beta virt. eigenvalues -- 0.68720 0.69203 0.70221 0.71530 0.72345 Beta virt. eigenvalues -- 0.73059 0.73926 0.74316 0.74878 0.76371 Beta virt. eigenvalues -- 0.76798 0.77108 0.78030 0.78523 0.79663 Beta virt. eigenvalues -- 0.80022 0.80627 0.81098 0.81529 0.82541 Beta virt. eigenvalues -- 0.83224 0.83317 0.83907 0.84468 0.84821 Beta virt. eigenvalues -- 0.85685 0.85841 0.86801 0.88182 0.88873 Beta virt. eigenvalues -- 0.89599 0.89698 0.90821 0.91127 0.92301 Beta virt. eigenvalues -- 0.92951 0.93071 0.93512 0.94102 0.94650 Beta virt. eigenvalues -- 0.95492 0.96025 0.97282 0.98238 0.98489 Beta virt. eigenvalues -- 0.98882 0.99410 1.00168 1.00642 1.01052 Beta virt. eigenvalues -- 1.01606 1.02346 1.03224 1.04721 1.05556 Beta virt. eigenvalues -- 1.05923 1.06892 1.07371 1.07860 1.08984 Beta virt. eigenvalues -- 1.09945 1.10288 1.11594 1.12273 1.12411 Beta virt. eigenvalues -- 1.13685 1.14007 1.15257 1.15421 1.15789 Beta virt. eigenvalues -- 1.16647 1.17311 1.18270 1.18981 1.20022 Beta virt. eigenvalues -- 1.20409 1.21058 1.21908 1.23377 1.23677 Beta virt. eigenvalues -- 1.24249 1.25233 1.25378 1.26318 1.27347 Beta virt. eigenvalues -- 1.28746 1.29192 1.30488 1.30764 1.32034 Beta virt. eigenvalues -- 1.32826 1.33667 1.35724 1.35961 1.36547 Beta virt. eigenvalues -- 1.37441 1.37862 1.38934 1.39532 1.40279 Beta virt. eigenvalues -- 1.40699 1.41955 1.42730 1.43283 1.43624 Beta virt. eigenvalues -- 1.44924 1.45071 1.46067 1.46680 1.47136 Beta virt. eigenvalues -- 1.48551 1.49451 1.50948 1.51254 1.51855 Beta virt. eigenvalues -- 1.52974 1.53482 1.54815 1.54867 1.55610 Beta virt. eigenvalues -- 1.56245 1.56331 1.58057 1.58749 1.59161 Beta virt. eigenvalues -- 1.59450 1.60417 1.60678 1.62044 1.62931 Beta virt. eigenvalues -- 1.63251 1.63591 1.64608 1.65480 1.66090 Beta virt. eigenvalues -- 1.66926 1.67243 1.67511 1.68410 1.68937 Beta virt. eigenvalues -- 1.70004 1.71415 1.72274 1.73076 1.74097 Beta virt. eigenvalues -- 1.74509 1.75610 1.76579 1.77100 1.78053 Beta virt. eigenvalues -- 1.78385 1.79039 1.80580 1.81207 1.81774 Beta virt. eigenvalues -- 1.82145 1.83189 1.83534 1.84726 1.85700 Beta virt. eigenvalues -- 1.86808 1.88011 1.89370 1.89881 1.90257 Beta virt. eigenvalues -- 1.91436 1.91692 1.92939 1.93583 1.94908 Beta virt. eigenvalues -- 1.96952 1.97555 1.98775 1.98932 1.99244 Beta virt. eigenvalues -- 2.02055 2.02787 2.03135 2.03893 2.05454 Beta virt. eigenvalues -- 2.06342 2.07018 2.07573 2.09633 2.10637 Beta virt. eigenvalues -- 2.11427 2.13015 2.13471 2.14986 2.15824 Beta virt. eigenvalues -- 2.16658 2.17145 2.18733 2.19494 2.19927 Beta virt. eigenvalues -- 2.22720 2.23200 2.24401 2.25628 2.26272 Beta virt. eigenvalues -- 2.27690 2.27817 2.28836 2.30435 2.31251 Beta virt. eigenvalues -- 2.32519 2.34384 2.34488 2.36794 2.37579 Beta virt. eigenvalues -- 2.40254 2.40495 2.42269 2.44187 2.47549 Beta virt. eigenvalues -- 2.47908 2.49498 2.53668 2.58077 2.58842 Beta virt. eigenvalues -- 2.59278 2.65799 2.67710 2.68902 2.71292 Beta virt. eigenvalues -- 2.72784 2.74699 2.81941 2.84476 2.86405 Beta virt. eigenvalues -- 2.90234 2.92806 2.95206 2.99202 3.01228 Beta virt. eigenvalues -- 3.06072 3.07787 3.09023 3.11143 3.12547 Beta virt. eigenvalues -- 3.18767 3.19735 3.23198 3.25428 3.27184 Beta virt. eigenvalues -- 3.28201 3.29815 3.30439 3.32183 3.33737 Beta virt. eigenvalues -- 3.34248 3.35445 3.37009 3.38522 3.41585 Beta virt. eigenvalues -- 3.41764 3.43590 3.45325 3.46463 3.47264 Beta virt. eigenvalues -- 3.48090 3.49711 3.51630 3.52690 3.52903 Beta virt. eigenvalues -- 3.53340 3.54544 3.55598 3.56794 3.57067 Beta virt. eigenvalues -- 3.58373 3.59520 3.60337 3.61853 3.62726 Beta virt. eigenvalues -- 3.63734 3.65317 3.66238 3.68195 3.69360 Beta virt. eigenvalues -- 3.70416 3.70752 3.71614 3.73319 3.74272 Beta virt. eigenvalues -- 3.74400 3.76695 3.77889 3.78841 3.79744 Beta virt. eigenvalues -- 3.80057 3.80661 3.81818 3.82476 3.83056 Beta virt. eigenvalues -- 3.84554 3.85638 3.87914 3.89155 3.90134 Beta virt. eigenvalues -- 3.91021 3.92343 3.93416 3.94618 3.97386 Beta virt. eigenvalues -- 3.97780 4.00219 4.00529 4.01365 4.01958 Beta virt. eigenvalues -- 4.04075 4.04912 4.06455 4.07599 4.08205 Beta virt. eigenvalues -- 4.09190 4.10106 4.11570 4.13609 4.14045 Beta virt. eigenvalues -- 4.15537 4.16662 4.18461 4.19724 4.20664 Beta virt. eigenvalues -- 4.21427 4.23079 4.24706 4.26154 4.27160 Beta virt. eigenvalues -- 4.28573 4.29941 4.32082 4.33398 4.33803 Beta virt. eigenvalues -- 4.36736 4.37557 4.39944 4.41637 4.42876 Beta virt. eigenvalues -- 4.44209 4.44977 4.46716 4.48845 4.50035 Beta virt. eigenvalues -- 4.50765 4.52895 4.54523 4.56333 4.58310 Beta virt. eigenvalues -- 4.59696 4.61695 4.62695 4.64010 4.65431 Beta virt. eigenvalues -- 4.66284 4.68240 4.68950 4.70272 4.71743 Beta virt. eigenvalues -- 4.73347 4.74662 4.75521 4.78185 4.78388 Beta virt. eigenvalues -- 4.80080 4.80335 4.82952 4.84144 4.85003 Beta virt. eigenvalues -- 4.87184 4.89616 4.90973 4.92295 4.93653 Beta virt. eigenvalues -- 4.94832 4.97490 4.99733 5.00743 5.03575 Beta virt. eigenvalues -- 5.03848 5.06095 5.07554 5.08396 5.09266 Beta virt. eigenvalues -- 5.11883 5.12947 5.14920 5.15475 5.16828 Beta virt. eigenvalues -- 5.17363 5.19872 5.21650 5.22283 5.24363 Beta virt. eigenvalues -- 5.25466 5.27732 5.28699 5.30736 5.31589 Beta virt. eigenvalues -- 5.32797 5.33983 5.35009 5.36166 5.39431 Beta virt. eigenvalues -- 5.40195 5.41226 5.44145 5.45917 5.47051 Beta virt. eigenvalues -- 5.49926 5.52599 5.54128 5.56147 5.58962 Beta virt. eigenvalues -- 5.60814 5.63358 5.64544 5.65948 5.67118 Beta virt. eigenvalues -- 5.70677 5.74705 5.81677 5.83130 5.83777 Beta virt. eigenvalues -- 5.84745 5.87292 5.89001 5.90592 5.94811 Beta virt. eigenvalues -- 5.99197 6.00169 6.01566 6.05090 6.06533 Beta virt. eigenvalues -- 6.11078 6.14025 6.15023 6.23356 6.32433 Beta virt. eigenvalues -- 6.42740 6.52863 6.58241 6.58946 6.63185 Beta virt. eigenvalues -- 6.65300 6.69005 6.73803 6.74426 6.79052 Beta virt. eigenvalues -- 6.80566 6.87042 6.96133 7.11004 7.20273 Beta virt. eigenvalues -- 7.32813 7.42147 7.58221 7.69620 7.88484 Beta virt. eigenvalues -- 8.24673 16.05578 17.36699 17.56343 17.81225 Beta virt. eigenvalues -- 17.97179 18.19726 19.20560 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.827110 0.415985 0.461823 0.448873 -0.615079 0.039045 2 H 0.415985 0.346086 0.008739 -0.002298 -0.052632 -0.005393 3 H 0.461823 0.008739 0.363353 0.012309 -0.059092 -0.017196 4 H 0.448873 -0.002298 0.012309 0.369955 -0.064656 0.005377 5 C -0.615079 -0.052632 -0.059092 -0.064656 5.470535 0.004804 6 C 0.039045 -0.005393 -0.017196 0.005377 0.004804 5.985780 7 H 0.002130 -0.000426 0.000107 0.003315 0.015799 0.316133 8 H -0.062757 -0.005793 -0.018077 -0.004795 -0.035670 0.431449 9 C -0.008213 0.005376 -0.000169 -0.002235 0.002347 0.127501 10 H -0.003492 0.000239 -0.000489 -0.000293 -0.014503 0.019742 11 H -0.000690 0.000608 -0.000467 0.000033 0.000218 -0.074532 12 C 0.013698 -0.001407 0.004705 0.003480 0.069476 0.092380 13 H 0.002791 -0.000051 0.000142 0.000309 0.001757 0.008816 14 H 0.001982 -0.000040 0.000541 0.000165 0.012893 0.007170 15 H -0.032520 0.001723 -0.007179 -0.004940 -0.018459 0.014738 16 C -0.072000 -0.003842 0.001181 -0.034947 -0.272486 -0.132317 17 H 0.025286 0.000588 0.002783 -0.000735 -0.101083 -0.050192 18 H -0.020305 -0.003064 -0.001180 -0.001958 0.039571 -0.003616 19 H -0.034973 -0.001580 -0.003064 -0.010534 -0.042236 0.004975 20 O 0.023350 -0.000680 0.014953 0.020374 -0.690909 0.067390 7 8 9 10 11 12 1 C 0.002130 -0.062757 -0.008213 -0.003492 -0.000690 0.013698 2 H -0.000426 -0.005793 0.005376 0.000239 0.000608 -0.001407 3 H 0.000107 -0.018077 -0.000169 -0.000489 -0.000467 0.004705 4 H 0.003315 -0.004795 -0.002235 -0.000293 0.000033 0.003480 5 C 0.015799 -0.035670 0.002347 -0.014503 0.000218 0.069476 6 C 0.316133 0.431449 0.127501 0.019742 -0.074532 0.092380 7 H 0.523417 -0.044215 -0.129646 0.001647 -0.020238 0.016684 8 H -0.044215 0.452418 -0.020132 0.007607 -0.007632 -0.016390 9 C -0.129646 -0.020132 5.645932 0.389116 0.477511 -0.003386 10 H 0.001647 0.007607 0.389116 0.394782 -0.031016 0.018807 11 H -0.020238 -0.007632 0.477511 -0.031016 0.515168 -0.104905 12 C 0.016684 -0.016390 -0.003386 0.018807 -0.104905 5.960771 13 H -0.000271 0.005730 -0.043412 0.005181 -0.025717 0.491135 14 H -0.001982 0.000520 -0.045950 -0.004306 -0.006524 0.467764 15 H 0.002816 0.005264 0.022808 -0.000856 0.016173 0.036460 16 C 0.008618 0.011213 -0.027240 0.027480 0.001275 -0.041587 17 H 0.001146 -0.003157 -0.002230 -0.001407 -0.001795 0.010431 18 H -0.007519 0.004350 0.002630 0.001291 0.000478 -0.000664 19 H -0.001536 0.002875 0.003225 0.002667 -0.000245 -0.003070 20 O 0.004178 -0.010614 0.019078 0.003146 0.008579 -0.202216 13 14 15 16 17 18 1 C 0.002791 0.001982 -0.032520 -0.072000 0.025286 -0.020305 2 H -0.000051 -0.000040 0.001723 -0.003842 0.000588 -0.003064 3 H 0.000142 0.000541 -0.007179 0.001181 0.002783 -0.001180 4 H 0.000309 0.000165 -0.004940 -0.034947 -0.000735 -0.001958 5 C 0.001757 0.012893 -0.018459 -0.272486 -0.101083 0.039571 6 C 0.008816 0.007170 0.014738 -0.132317 -0.050192 -0.003616 7 H -0.000271 -0.001982 0.002816 0.008618 0.001146 -0.007519 8 H 0.005730 0.000520 0.005264 0.011213 -0.003157 0.004350 9 C -0.043412 -0.045950 0.022808 -0.027240 -0.002230 0.002630 10 H 0.005181 -0.004306 -0.000856 0.027480 -0.001407 0.001291 11 H -0.025717 -0.006524 0.016173 0.001275 -0.001795 0.000478 12 C 0.491135 0.467764 0.036460 -0.041587 0.010431 -0.000664 13 H 0.410213 0.024379 -0.054572 -0.000468 0.001466 -0.000256 14 H 0.024379 0.406816 -0.059169 -0.010555 0.001368 -0.000607 15 H -0.054572 -0.059169 0.523172 0.016887 -0.002034 -0.004562 16 C -0.000468 -0.010555 0.016887 6.490445 0.430388 0.358639 17 H 0.001466 0.001368 -0.002034 0.430388 0.382444 -0.009279 18 H -0.000256 -0.000607 -0.004562 0.358639 -0.009279 0.355556 19 H 0.000190 0.000044 0.008141 0.484813 -0.001032 0.002247 20 O -0.055581 -0.035780 0.108505 0.147414 0.019584 -0.002108 19 20 1 C -0.034973 0.023350 2 H -0.001580 -0.000680 3 H -0.003064 0.014953 4 H -0.010534 0.020374 5 C -0.042236 -0.690909 6 C 0.004975 0.067390 7 H -0.001536 0.004178 8 H 0.002875 -0.010614 9 C 0.003225 0.019078 10 H 0.002667 0.003146 11 H -0.000245 0.008579 12 C -0.003070 -0.202216 13 H 0.000190 -0.055581 14 H 0.000044 -0.035780 15 H 0.008141 0.108505 16 C 0.484813 0.147414 17 H -0.001032 0.019584 18 H 0.002247 -0.002108 19 H 0.378347 -0.012473 20 O -0.012473 9.622612 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.059875 -0.003012 0.005107 0.004317 -0.015449 -0.000408 2 H -0.003012 0.010348 -0.003563 -0.007698 0.005970 -0.001329 3 H 0.005107 -0.003563 0.003216 0.003825 -0.005520 -0.000376 4 H 0.004317 -0.007698 0.003825 0.007952 -0.010850 0.001948 5 C -0.015449 0.005970 -0.005520 -0.010850 0.047020 -0.020249 6 C -0.000408 -0.001329 -0.000376 0.001948 -0.020249 0.051906 7 H 0.000753 -0.001779 0.001181 0.000439 0.010101 -0.006931 8 H -0.001140 0.000580 -0.001580 -0.000229 -0.005831 0.003131 9 C -0.002966 0.002776 -0.001457 -0.001831 -0.026356 0.009645 10 H -0.000387 0.000319 -0.000171 -0.000199 -0.004329 0.000509 11 H -0.000087 0.000212 -0.000164 -0.000060 -0.005998 -0.001005 12 C 0.003300 -0.002626 0.001964 0.002473 0.074780 -0.007129 13 H 0.000458 -0.000208 0.000243 0.000174 0.003856 -0.000548 14 H 0.000353 -0.000229 0.000250 0.000204 0.009840 -0.000259 15 H -0.003025 0.001783 -0.001271 -0.001745 -0.040555 0.005192 16 C 0.006070 0.003749 -0.000489 -0.003200 0.016904 0.004598 17 H 0.001050 -0.000446 0.000265 0.000528 0.005899 0.001947 18 H -0.000243 -0.000775 -0.000048 0.000494 0.002602 0.000294 19 H -0.001040 0.000638 -0.000237 -0.001265 -0.005459 -0.000969 20 O -0.001552 -0.004508 0.001190 0.009492 -0.084492 0.014244 7 8 9 10 11 12 1 C 0.000753 -0.001140 -0.002966 -0.000387 -0.000087 0.003300 2 H -0.001779 0.000580 0.002776 0.000319 0.000212 -0.002626 3 H 0.001181 -0.001580 -0.001457 -0.000171 -0.000164 0.001964 4 H 0.000439 -0.000229 -0.001831 -0.000199 -0.000060 0.002473 5 C 0.010101 -0.005831 -0.026356 -0.004329 -0.005998 0.074780 6 C -0.006931 0.003131 0.009645 0.000509 -0.001005 -0.007129 7 H 0.002132 -0.002781 0.001390 0.000347 -0.001471 0.001623 8 H -0.002781 0.003028 -0.000504 0.000003 0.000390 0.001534 9 C 0.001390 -0.000504 -0.003276 -0.000392 0.017772 -0.078385 10 H 0.000347 0.000003 -0.000392 0.004117 -0.002251 -0.004783 11 H -0.001471 0.000390 0.017772 -0.002251 0.023714 -0.004813 12 C 0.001623 0.001534 -0.078385 -0.004783 -0.004813 0.733919 13 H 0.000120 0.000348 -0.001889 -0.000487 -0.000326 0.013378 14 H 0.000513 -0.000466 -0.000803 -0.001916 -0.000961 0.029320 15 H -0.000157 -0.000223 0.021701 0.004774 0.002108 -0.080109 16 C -0.002139 -0.000460 0.006112 0.001268 -0.000636 -0.008227 17 H -0.000423 -0.000005 -0.001857 -0.001363 -0.000253 0.006825 18 H -0.000165 0.000176 -0.000627 -0.000075 -0.000097 0.000584 19 H 0.000038 0.000040 0.000735 0.000208 0.000009 -0.001358 20 O -0.004877 0.004005 0.022939 0.004288 0.003521 -0.132663 13 14 15 16 17 18 1 C 0.000458 0.000353 -0.003025 0.006070 0.001050 -0.000243 2 H -0.000208 -0.000229 0.001783 0.003749 -0.000446 -0.000775 3 H 0.000243 0.000250 -0.001271 -0.000489 0.000265 -0.000048 4 H 0.000174 0.000204 -0.001745 -0.003200 0.000528 0.000494 5 C 0.003856 0.009840 -0.040555 0.016904 0.005899 0.002602 6 C -0.000548 -0.000259 0.005192 0.004598 0.001947 0.000294 7 H 0.000120 0.000513 -0.000157 -0.002139 -0.000423 -0.000165 8 H 0.000348 -0.000466 -0.000223 -0.000460 -0.000005 0.000176 9 C -0.001889 -0.000803 0.021701 0.006112 -0.001857 -0.000627 10 H -0.000487 -0.001916 0.004774 0.001268 -0.001363 -0.000075 11 H -0.000326 -0.000961 0.002108 -0.000636 -0.000253 -0.000097 12 C 0.013378 0.029320 -0.080109 -0.008227 0.006825 0.000584 13 H -0.018365 0.002971 -0.000794 0.000071 0.000484 0.000025 14 H 0.002971 -0.015785 -0.010301 -0.001466 0.001450 -0.000049 15 H -0.000794 -0.010301 -0.093208 0.005008 -0.006065 -0.000119 16 C 0.000071 -0.001466 0.005008 -0.016283 -0.007260 -0.004078 17 H 0.000484 0.001450 -0.006065 -0.007260 0.002514 0.001065 18 H 0.000025 -0.000049 -0.000119 -0.004078 0.001065 0.002645 19 H -0.000057 -0.000087 0.001590 0.005854 -0.000966 -0.001612 20 O -0.006157 -0.017060 0.039110 -0.015853 -0.002697 -0.000753 19 20 1 C -0.001040 -0.001552 2 H 0.000638 -0.004508 3 H -0.000237 0.001190 4 H -0.001265 0.009492 5 C -0.005459 -0.084492 6 C -0.000969 0.014244 7 H 0.000038 -0.004877 8 H 0.000040 0.004005 9 C 0.000735 0.022939 10 H 0.000208 0.004288 11 H 0.000009 0.003521 12 C -0.001358 -0.132663 13 H -0.000057 -0.006157 14 H -0.000087 -0.017060 15 H 0.001590 0.039110 16 C 0.005854 -0.015853 17 H -0.000966 -0.002697 18 H -0.001612 -0.000753 19 H 0.003454 0.000572 20 O 0.000572 0.744435 Mulliken charges and spin densities: 1 2 1 C -1.412042 0.051973 2 H 0.297860 0.000202 3 H 0.236276 0.002362 4 H 0.263200 0.004769 5 C 2.349407 -0.048117 6 C -0.842052 0.054209 7 H 0.309841 -0.002087 8 H 0.307808 0.000014 9 C -0.412912 -0.037273 10 H 0.184656 -0.000521 11 H 0.253716 0.029605 12 C -0.812168 0.549605 13 H 0.228216 -0.006701 14 H 0.241269 -0.004482 15 H 0.427603 -0.156308 16 C -1.382914 -0.010456 17 H 0.297460 0.000688 18 H 0.290356 -0.000758 19 H 0.223219 0.000088 20 O -1.048801 0.573186 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.614706 0.059306 5 C 2.349407 -0.048117 6 C -0.224403 0.052137 9 C 0.025460 -0.008189 12 C -0.342682 0.538423 16 C -0.571878 -0.010438 20 O -0.621198 0.416878 Electronic spatial extent (au): = 832.7708 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.8386 Y= -1.8671 Z= -0.4515 Tot= 2.0960 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.8191 YY= -48.8695 ZZ= -45.4738 XY= -1.1643 XZ= -0.1896 YZ= -0.4553 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.9017 YY= -3.1487 ZZ= 0.2470 XY= -1.1643 XZ= -0.1896 YZ= -0.4553 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.5499 YYY= -2.8601 ZZZ= -0.5982 XYY= -1.2747 XXY= 3.9869 XXZ= 1.1653 XZZ= -2.2724 YZZ= 2.1285 YYZ= -1.5129 XYZ= 0.2331 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -654.7360 YYYY= -248.7573 ZZZZ= -243.3715 XXXY= 1.5813 XXXZ= 3.4604 YYYX= -4.6825 YYYZ= 0.9519 ZZZX= -1.0275 ZZZY= -0.5406 XXYY= -144.6324 XXZZ= -144.2821 YYZZ= -82.1885 XXYZ= 3.3959 YYXZ= -0.3063 ZZXY= 1.6804 N-N= 3.386193000623D+02 E-N=-1.401918134652D+03 KE= 3.096804914549D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.03776 42.44738 15.14628 14.15892 2 H(1) 0.00230 10.30089 3.67561 3.43601 3 H(1) -0.00047 -2.08457 -0.74383 -0.69534 4 H(1) -0.00066 -2.96668 -1.05858 -0.98958 5 C(13) -0.01631 -18.33674 -6.54300 -6.11648 6 C(13) -0.00110 -1.23717 -0.44145 -0.41268 7 H(1) -0.00107 -4.78310 -1.70673 -1.59547 8 H(1) -0.00073 -3.27968 -1.17027 -1.09398 9 C(13) -0.01201 -13.49930 -4.81689 -4.50288 10 H(1) 0.00020 0.88633 0.31626 0.29565 11 H(1) 0.01549 69.23104 24.70336 23.09299 12 C(13) 0.08096 91.01667 32.47701 30.35989 13 H(1) -0.00349 -15.61958 -5.57345 -5.21013 14 H(1) -0.00197 -8.80225 -3.14086 -2.93612 15 H(1) -0.01730 -77.32890 -27.59287 -25.79414 16 C(13) -0.00239 -2.68350 -0.95754 -0.89512 17 H(1) 0.00008 0.35473 0.12658 0.11833 18 H(1) -0.00036 -1.59065 -0.56758 -0.53058 19 H(1) -0.00012 -0.54565 -0.19470 -0.18201 20 O(17) 0.05624 -34.09491 -12.16591 -11.37284 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.033309 -0.027637 -0.005673 2 Atom 0.000967 0.002977 -0.003944 3 Atom -0.000854 -0.005425 0.006279 4 Atom 0.011657 -0.004937 -0.006721 5 Atom 0.016809 0.007139 -0.023949 6 Atom 0.047230 -0.011847 -0.035384 7 Atom -0.001029 0.006740 -0.005711 8 Atom -0.003708 -0.003313 0.007021 9 Atom 0.004487 0.009454 -0.013942 10 Atom -0.003748 0.008676 -0.004928 11 Atom -0.003055 0.003650 -0.000595 12 Atom 0.360877 -0.107479 -0.253398 13 Atom -0.001905 -0.007044 0.008949 14 Atom 0.007574 -0.029421 0.021847 15 Atom 0.205228 -0.090286 -0.114942 16 Atom -0.002411 0.004182 -0.001771 17 Atom -0.002928 0.001797 0.001131 18 Atom -0.000791 0.002575 -0.001784 19 Atom 0.000127 -0.001206 0.001079 20 Atom 2.048475 -0.912520 -1.135955 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.010776 -0.039464 0.006638 2 Atom -0.004431 -0.002905 0.002111 3 Atom -0.001373 -0.007588 -0.000493 4 Atom -0.000054 -0.001143 0.002047 5 Atom -0.010857 -0.003678 0.005269 6 Atom 0.034413 0.012118 0.014637 7 Atom -0.003427 -0.000945 0.004559 8 Atom 0.000798 -0.000497 0.004103 9 Atom 0.016648 0.004795 0.008205 10 Atom 0.000817 0.000609 -0.003622 11 Atom 0.003092 0.004065 0.005425 12 Atom 0.352695 0.169412 0.091022 13 Atom 0.001637 0.023453 -0.029702 14 Atom 0.008982 -0.024581 0.013727 15 Atom 0.079331 0.002865 0.007432 16 Atom -0.004483 0.002647 -0.005874 17 Atom -0.001422 0.002045 -0.007030 18 Atom -0.002613 0.001139 -0.002487 19 Atom -0.003734 0.004585 -0.004459 20 Atom 0.864338 -0.169023 -0.048340 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0302 -4.053 -1.446 -1.352 0.5348 0.0670 0.8423 1 C(13) Bbb -0.0295 -3.954 -1.411 -1.319 0.0859 0.9874 -0.1330 Bcc 0.0597 8.007 2.857 2.671 0.8406 -0.1435 -0.5223 Baa -0.0053 -2.824 -1.008 -0.942 0.4153 -0.0097 0.9097 2 H(1) Bbb -0.0023 -1.213 -0.433 -0.404 0.6673 0.6828 -0.2974 Bcc 0.0076 4.037 1.440 1.346 -0.6183 0.7305 0.2900 Baa -0.0070 -3.724 -1.329 -1.242 0.6280 0.6766 0.3846 3 H(1) Bbb -0.0041 -2.200 -0.785 -0.734 -0.5630 0.7361 -0.3758 Bcc 0.0111 5.924 2.114 1.976 -0.5373 0.0195 0.8432 Baa -0.0081 -4.325 -1.543 -1.443 0.0471 -0.5415 0.8394 4 H(1) Bbb -0.0036 -1.934 -0.690 -0.645 0.0433 0.8406 0.5399 Bcc 0.0117 6.259 2.233 2.088 0.9980 -0.0110 -0.0631 Baa -0.0249 -3.343 -1.193 -1.115 0.0492 -0.1458 0.9881 5 C(13) Bbb 0.0003 0.042 0.015 0.014 0.5619 0.8220 0.0933 Bcc 0.0246 3.300 1.178 1.101 0.8258 -0.5506 -0.1223 Baa -0.0427 -5.727 -2.044 -1.910 0.0711 -0.4915 0.8680 6 C(13) Bbb -0.0233 -3.124 -1.115 -1.042 -0.4513 0.7602 0.4674 Bcc 0.0660 8.851 3.158 2.952 0.8895 0.4250 0.1677 Baa -0.0072 -3.845 -1.372 -1.283 -0.0311 -0.3174 0.9478 7 H(1) Bbb -0.0022 -1.189 -0.424 -0.397 0.9464 0.2956 0.1300 Bcc 0.0094 5.034 1.796 1.679 -0.3214 0.9010 0.2913 Baa -0.0053 -2.817 -1.005 -0.940 -0.5046 0.8126 -0.2914 8 H(1) Bbb -0.0032 -1.694 -0.605 -0.565 0.8632 0.4816 -0.1517 Bcc 0.0085 4.511 1.610 1.505 -0.0171 0.3281 0.9445 Baa -0.0166 -2.221 -0.792 -0.741 0.0417 -0.3248 0.9449 9 C(13) Bbb -0.0094 -1.267 -0.452 -0.423 0.7777 -0.5832 -0.2348 Bcc 0.0260 3.488 1.245 1.164 0.6273 0.7446 0.2283 Baa -0.0061 -3.254 -1.161 -1.086 -0.3214 0.2422 0.9155 10 H(1) Bbb -0.0035 -1.874 -0.669 -0.625 0.9457 0.0327 0.3234 Bcc 0.0096 5.128 1.830 1.711 0.0484 0.9697 -0.2395 Baa -0.0062 -3.296 -1.176 -1.099 0.7321 0.1379 -0.6671 11 H(1) Bbb -0.0031 -1.659 -0.592 -0.553 -0.5719 0.6565 -0.4919 Bcc 0.0093 4.954 1.768 1.653 0.3701 0.7416 0.5595 Baa -0.2971 -39.868 -14.226 -13.298 -0.0515 -0.3527 0.9343 12 C(13) Bbb -0.2966 -39.804 -14.203 -13.277 -0.5088 0.8143 0.2793 Bcc 0.5937 79.671 28.429 26.575 0.8593 0.4610 0.2214 Baa -0.0376 -20.049 -7.154 -6.688 -0.4437 0.6370 0.6304 13 H(1) Bbb -0.0023 -1.201 -0.429 -0.401 0.7935 0.6062 -0.0541 Bcc 0.0398 21.250 7.583 7.088 0.4165 -0.4762 0.7744 Baa -0.0384 -20.515 -7.320 -6.843 -0.3527 0.8710 -0.3421 14 H(1) Bbb -0.0023 -1.245 -0.444 -0.415 0.7360 0.4839 0.4734 Bcc 0.0408 21.759 7.764 7.258 -0.5779 0.0848 0.8117 Baa -0.1196 -63.787 -22.761 -21.277 0.1291 -0.5581 0.8197 15 H(1) Bbb -0.1057 -56.390 -20.121 -18.810 -0.2076 0.7931 0.5726 Bcc 0.2252 120.177 42.882 40.087 0.9697 0.2441 0.0135 Baa -0.0054 -0.723 -0.258 -0.241 0.0981 0.5535 0.8270 16 C(13) Bbb -0.0046 -0.616 -0.220 -0.205 0.9167 0.2732 -0.2916 Bcc 0.0100 1.339 0.478 0.447 -0.3873 0.7867 -0.4806 Baa -0.0057 -3.031 -1.081 -1.011 -0.2090 0.6485 0.7320 17 H(1) Bbb -0.0033 -1.772 -0.632 -0.591 0.9571 0.2893 0.0170 Bcc 0.0090 4.803 1.714 1.602 -0.2007 0.7041 -0.6811 Baa -0.0029 -1.555 -0.555 -0.519 0.0466 0.4306 0.9013 18 H(1) Bbb -0.0022 -1.159 -0.413 -0.387 0.8985 0.3762 -0.2261 Bcc 0.0051 2.713 0.968 0.905 -0.4364 0.8204 -0.3694 Baa -0.0047 -2.500 -0.892 -0.834 0.1338 0.8325 0.5375 19 H(1) Bbb -0.0040 -2.112 -0.754 -0.704 0.8105 0.2202 -0.5428 Bcc 0.0086 4.612 1.646 1.538 0.5702 -0.5083 0.6453 Baa -1.1483 83.089 29.648 27.715 -0.1779 0.7761 0.6050 20 O(17) Bbb -1.1431 82.711 29.513 27.589 0.1976 -0.5741 0.7946 Bcc 2.2913 -165.799 -59.161 -55.305 0.9640 0.2608 -0.0512 --------------------------------------------------------------------------------- 1\1\GINC-NODE363\FTS\UwB97XD\Aug-CC-pVTZ\C6H13O1(2)\ROOT\28-Mar-2018\0 \\# opt=(ts,noeigentest,calcfc) freq int=ultrafine wb97xd/aug-cc-pvtz\ \M004\\0,2\C,2.0315359244,0.274931969,-0.770334903\H,2.4760821212,-0.6 82526451,-1.0448384728\H,1.8348444323,0.8476573867,-1.6755319792\H,2.7 452893719,0.8259867289,-0.1591341753\C,0.7330740302,0.0477408333,0.009 3733428\C,-0.2849318192,-0.6737968232,-0.8996696498\H,0.0865352871,-1. 6689054083,-1.1500138715\H,-0.3622743755,-0.1064889363,-1.8301148759\C ,-1.6611997511,-0.7524756649,-0.2389564924\H,-1.6294247005,-1.43459442 29,0.6105517464\H,-2.3767189021,-1.1718002176,-0.9516715351\C,-2.10336 75205,0.620006905,0.2053890653\H,-2.5020139813,1.2510442726,-0.5856844 419\H,-2.7002461655,0.6688606636,1.111808601\H,-1.0012299437,1.1771335 916,0.4621090228\C,1.0165043085,-0.7471166491,1.2860017963\H,0.1193362 045,-0.8361363595,1.8979728716\H,1.3815147174,-1.7499527415,1.05750908 85\H,1.7703621619,-0.2298901963,1.8786860892\O,0.2429015999,1.32482951 97,0.3283817732\\Version=EM64L-G09RevD.01\State=2-A\HF=-311.6324811\S2 =0.758385\S2-1=0.\S2A=0.750037\RMSD=5.733e-09\RMSF=1.230e-05\Dipole=-0 .3275197,-0.7223391,-0.2257216\Quadrupole=2.1639679,-2.2916136,0.12764 57,-0.8303961,-0.2175316,-0.5055642\PG=C01 [X(C6H13O1)]\\@ BOOKS ARE LIGHTHOUSES ERECTED IN THE GREAT SEA OF TIME. -- E.P.WHIPPLE Job cpu time: 5 days 15 hours 24 minutes 21.4 seconds. File lengths (MBytes): RWF= 843 Int= 0 D2E= 0 Chk= 40 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 28 07:40:24 2018. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/Aug-CC-pVTZ Fr eq ---------------------------------------------------------------------- 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=16,6=1,7=10,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-58,75=-5,116=2,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "2-ma-15-ts04-avtz.chk" ---- M004 ---- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. C,0,2.0315359244,0.274931969,-0.770334903 H,0,2.4760821212,-0.682526451,-1.0448384728 H,0,1.8348444323,0.8476573867,-1.6755319792 H,0,2.7452893719,0.8259867289,-0.1591341753 C,0,0.7330740302,0.0477408333,0.0093733428 C,0,-0.2849318192,-0.6737968232,-0.8996696498 H,0,0.0865352871,-1.6689054083,-1.1500138715 H,0,-0.3622743755,-0.1064889363,-1.8301148759 C,0,-1.6611997511,-0.7524756649,-0.2389564924 H,0,-1.6294247005,-1.4345944229,0.6105517464 H,0,-2.3767189021,-1.1718002176,-0.9516715351 C,0,-2.1033675205,0.620006905,0.2053890653 H,0,-2.5020139813,1.2510442726,-0.5856844419 H,0,-2.7002461655,0.6688606636,1.111808601 H,0,-1.0012299437,1.1771335916,0.4621090228 C,0,1.0165043085,-0.7471166491,1.2860017963 H,0,0.1193362045,-0.8361363595,1.8979728716 H,0,1.3815147174,-1.7499527415,1.0575090885 H,0,1.7703621619,-0.2298901963,1.8786860892 O,0,0.2429015999,1.3248295197,0.3283817732 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0907 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0891 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0893 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.5315 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.5438 calculate D2E/DX2 analytically ! ! R6 R(5,16) 1.5303 calculate D2E/DX2 analytically ! ! R7 R(5,20) 1.4046 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0913 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.0925 calculate D2E/DX2 analytically ! ! R10 R(6,9) 1.5287 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0899 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.0935 calculate D2E/DX2 analytically ! ! R13 R(9,12) 1.5089 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.0876 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.0864 calculate D2E/DX2 analytically ! ! R16 R(12,15) 1.2613 calculate D2E/DX2 analytically ! ! R17 R(15,20) 1.26 calculate D2E/DX2 analytically ! ! R18 R(16,17) 1.0897 calculate D2E/DX2 analytically ! ! R19 R(16,18) 1.0914 calculate D2E/DX2 analytically ! ! R20 R(16,19) 1.0895 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 109.0296 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.5547 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 110.0874 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 108.5815 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 110.3675 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 110.1758 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 109.1851 calculate D2E/DX2 analytically ! ! A8 A(1,5,16) 110.1654 calculate D2E/DX2 analytically ! ! A9 A(1,5,20) 106.0583 calculate D2E/DX2 analytically ! ! A10 A(6,5,16) 111.7519 calculate D2E/DX2 analytically ! ! A11 A(6,5,20) 109.1811 calculate D2E/DX2 analytically ! ! A12 A(16,5,20) 110.329 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 109.6825 calculate D2E/DX2 analytically ! ! A14 A(5,6,8) 107.7869 calculate D2E/DX2 analytically ! ! A15 A(5,6,9) 111.2985 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 107.5919 calculate D2E/DX2 analytically ! ! A17 A(7,6,9) 111.0189 calculate D2E/DX2 analytically ! ! A18 A(8,6,9) 109.3351 calculate D2E/DX2 analytically ! ! A19 A(6,9,10) 110.0498 calculate D2E/DX2 analytically ! ! A20 A(6,9,11) 109.0947 calculate D2E/DX2 analytically ! ! A21 A(6,9,12) 110.1389 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 106.6835 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 110.3822 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 110.4259 calculate D2E/DX2 analytically ! ! A25 A(9,12,13) 114.896 calculate D2E/DX2 analytically ! ! A26 A(9,12,14) 116.5907 calculate D2E/DX2 analytically ! ! A27 A(9,12,15) 101.8674 calculate D2E/DX2 analytically ! ! A28 A(13,12,14) 112.2954 calculate D2E/DX2 analytically ! ! A29 A(13,12,15) 102.2414 calculate D2E/DX2 analytically ! ! A30 A(14,12,15) 106.8814 calculate D2E/DX2 analytically ! ! A31 A(12,15,20) 153.2472 calculate D2E/DX2 analytically ! ! A32 A(5,16,17) 111.0053 calculate D2E/DX2 analytically ! ! A33 A(5,16,18) 111.38 calculate D2E/DX2 analytically ! ! A34 A(5,16,19) 109.5951 calculate D2E/DX2 analytically ! ! A35 A(17,16,18) 108.5348 calculate D2E/DX2 analytically ! ! A36 A(17,16,19) 107.6352 calculate D2E/DX2 analytically ! ! A37 A(18,16,19) 108.5834 calculate D2E/DX2 analytically ! ! A38 A(5,20,15) 105.195 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) -63.0089 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,16) 60.0694 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,20) 179.4648 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,6) 57.3951 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,16) -179.5266 calculate D2E/DX2 analytically ! ! D6 D(3,1,5,20) -60.1311 calculate D2E/DX2 analytically ! ! D7 D(4,1,5,6) 177.2986 calculate D2E/DX2 analytically ! ! D8 D(4,1,5,16) -59.6231 calculate D2E/DX2 analytically ! ! D9 D(4,1,5,20) 59.7723 calculate D2E/DX2 analytically ! ! D10 D(1,5,6,7) 64.6461 calculate D2E/DX2 analytically ! ! D11 D(1,5,6,8) -52.217 calculate D2E/DX2 analytically ! ! D12 D(1,5,6,9) -172.1028 calculate D2E/DX2 analytically ! ! D13 D(16,5,6,7) -57.4821 calculate D2E/DX2 analytically ! ! D14 D(16,5,6,8) -174.3451 calculate D2E/DX2 analytically ! ! D15 D(16,5,6,9) 65.7691 calculate D2E/DX2 analytically ! ! D16 D(20,5,6,7) -179.8144 calculate D2E/DX2 analytically ! ! D17 D(20,5,6,8) 63.3226 calculate D2E/DX2 analytically ! ! D18 D(20,5,6,9) -56.5632 calculate D2E/DX2 analytically ! ! D19 D(1,5,16,17) 174.6681 calculate D2E/DX2 analytically ! ! D20 D(1,5,16,18) -64.2679 calculate D2E/DX2 analytically ! ! D21 D(1,5,16,19) 55.907 calculate D2E/DX2 analytically ! ! D22 D(6,5,16,17) -63.7681 calculate D2E/DX2 analytically ! ! D23 D(6,5,16,18) 57.2959 calculate D2E/DX2 analytically ! ! D24 D(6,5,16,19) 177.4708 calculate D2E/DX2 analytically ! ! D25 D(20,5,16,17) 57.9045 calculate D2E/DX2 analytically ! ! D26 D(20,5,16,18) 178.9685 calculate D2E/DX2 analytically ! ! D27 D(20,5,16,19) -60.8566 calculate D2E/DX2 analytically ! ! D28 D(1,5,20,15) 154.3616 calculate D2E/DX2 analytically ! ! D29 D(6,5,20,15) 36.8327 calculate D2E/DX2 analytically ! ! D30 D(16,5,20,15) -86.3504 calculate D2E/DX2 analytically ! ! D31 D(5,6,9,10) -69.2425 calculate D2E/DX2 analytically ! ! D32 D(5,6,9,11) 174.0306 calculate D2E/DX2 analytically ! ! D33 D(5,6,9,12) 52.6771 calculate D2E/DX2 analytically ! ! D34 D(7,6,9,10) 53.2414 calculate D2E/DX2 analytically ! ! D35 D(7,6,9,11) -63.4855 calculate D2E/DX2 analytically ! ! D36 D(7,6,9,12) 175.1611 calculate D2E/DX2 analytically ! ! D37 D(8,6,9,10) 171.7934 calculate D2E/DX2 analytically ! ! D38 D(8,6,9,11) 55.0665 calculate D2E/DX2 analytically ! ! D39 D(8,6,9,12) -66.2869 calculate D2E/DX2 analytically ! ! D40 D(6,9,12,13) 79.2271 calculate D2E/DX2 analytically ! ! D41 D(6,9,12,14) -146.3434 calculate D2E/DX2 analytically ! ! D42 D(6,9,12,15) -30.4296 calculate D2E/DX2 analytically ! ! D43 D(10,9,12,13) -159.0505 calculate D2E/DX2 analytically ! ! D44 D(10,9,12,14) -24.6211 calculate D2E/DX2 analytically ! ! D45 D(10,9,12,15) 91.2928 calculate D2E/DX2 analytically ! ! D46 D(11,9,12,13) -41.3289 calculate D2E/DX2 analytically ! ! D47 D(11,9,12,14) 93.1005 calculate D2E/DX2 analytically ! ! D48 D(11,9,12,15) -150.9856 calculate D2E/DX2 analytically ! ! D49 D(9,12,15,20) 25.4948 calculate D2E/DX2 analytically ! ! D50 D(13,12,15,20) -93.568 calculate D2E/DX2 analytically ! ! D51 D(14,12,15,20) 148.2982 calculate D2E/DX2 analytically ! ! D52 D(12,15,20,5) -29.8066 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.031536 0.274932 -0.770335 2 1 0 2.476082 -0.682526 -1.044838 3 1 0 1.834844 0.847657 -1.675532 4 1 0 2.745289 0.825987 -0.159134 5 6 0 0.733074 0.047741 0.009373 6 6 0 -0.284932 -0.673797 -0.899670 7 1 0 0.086535 -1.668905 -1.150014 8 1 0 -0.362274 -0.106489 -1.830115 9 6 0 -1.661200 -0.752476 -0.238956 10 1 0 -1.629425 -1.434594 0.610552 11 1 0 -2.376719 -1.171800 -0.951672 12 6 0 -2.103368 0.620007 0.205389 13 1 0 -2.502014 1.251044 -0.585684 14 1 0 -2.700246 0.668861 1.111809 15 1 0 -1.001230 1.177134 0.462109 16 6 0 1.016504 -0.747117 1.286002 17 1 0 0.119336 -0.836136 1.897973 18 1 0 1.381515 -1.749953 1.057509 19 1 0 1.770362 -0.229890 1.878686 20 8 0 0.242902 1.324830 0.328382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090734 0.000000 3 H 1.089075 1.774943 0.000000 4 H 1.089345 1.769903 1.768853 0.000000 5 C 1.531523 2.163962 2.166257 2.164041 0.000000 6 C 2.506559 2.764841 2.722175 3.461211 1.543798 7 H 2.775912 2.587265 3.108994 3.778267 2.170038 8 H 2.645552 3.000791 2.400338 3.649471 2.146460 9 C 3.869655 4.215619 4.104449 4.681353 2.536644 10 H 4.269890 4.490112 4.736667 4.984051 2.853092 11 H 4.643127 4.878293 4.726463 5.554659 3.475874 12 C 4.262457 4.922502 4.370263 4.866701 2.900226 13 H 4.641117 5.360127 4.489859 5.281743 3.502546 14 H 5.107583 5.768167 5.326188 5.594090 3.659077 15 H 3.395667 4.221484 3.566705 3.813877 2.118563 16 C 2.510656 2.750883 3.461743 2.748048 1.530330 17 H 3.465667 3.773326 4.306747 3.726925 2.173642 18 H 2.804229 2.599489 3.797710 3.158412 2.179625 19 H 2.709312 3.041367 3.714530 2.493606 2.155777 20 O 2.347057 3.301864 2.603391 2.597780 1.404632 6 7 8 9 10 6 C 0.000000 7 H 1.091284 0.000000 8 H 1.092496 1.762133 0.000000 9 C 1.528674 2.173579 2.153205 0.000000 10 H 2.160380 2.469618 3.053914 1.089936 0.000000 11 H 2.150880 2.520729 2.442240 1.093510 1.751585 12 C 2.490340 3.445564 2.775334 1.508862 2.147130 13 H 2.952804 3.942735 2.823117 2.200291 3.066765 14 H 3.417970 4.283356 3.836951 2.219095 2.412973 15 H 2.406962 3.447044 2.703746 2.156489 2.690314 16 C 2.544852 2.765630 3.467220 3.081497 2.815990 17 H 2.831358 3.159874 3.829226 2.782764 2.252503 18 H 2.786701 2.560605 3.752352 3.454547 3.060225 19 H 3.484329 3.752208 4.280020 4.066094 3.823353 20 O 2.404418 3.342537 2.659703 2.874486 3.346587 11 12 13 14 15 11 H 0.000000 12 C 2.150368 0.000000 13 H 2.453532 1.087623 0.000000 14 H 2.783999 1.086392 1.805468 0.000000 15 H 3.067285 1.261349 1.831853 1.888679 0.000000 16 C 4.086747 3.573563 4.458231 3.981152 2.907368 17 H 3.803082 3.150493 4.170894 3.291370 2.714890 18 H 4.300626 4.299677 5.175699 4.744932 3.820969 19 H 5.108464 4.304420 5.149707 4.624088 3.415864 20 O 3.838503 2.452933 2.894050 3.115473 1.259984 16 17 18 19 20 16 C 0.000000 17 H 1.089653 0.000000 18 H 1.091385 1.770462 0.000000 19 H 1.089541 1.758918 1.770911 0.000000 20 O 2.410074 2.673697 3.358921 2.674646 0.000000 Stoichiometry C6H13O(2) Framework group C1[X(C6H13O)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.037316 0.207068 -0.764025 2 1 0 2.478397 -0.769812 -0.966142 3 1 0 1.852816 0.715794 -1.709139 4 1 0 2.748710 0.795733 -0.186042 5 6 0 0.730125 0.042592 0.016849 6 6 0 -0.283757 -0.735373 -0.849250 7 1 0 0.083784 -1.747699 -1.025345 8 1 0 -0.348711 -0.234498 -1.817988 9 6 0 -1.666687 -0.759640 -0.198280 10 1 0 -1.647255 -1.380477 0.697345 11 1 0 -2.378055 -1.224034 -0.886797 12 6 0 -2.104382 0.643164 0.144104 13 1 0 -2.491537 1.219220 -0.693270 14 1 0 -2.709495 0.759014 1.038902 15 1 0 -1.001235 1.210766 0.371913 16 6 0 0.996442 -0.662071 1.348929 17 1 0 0.092977 -0.702776 1.956743 18 1 0 1.357271 -1.680532 1.195109 19 1 0 1.747900 -0.108678 1.911216 20 8 0 0.245013 1.341693 0.240442 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9641038 1.9349712 1.8696816 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 710 symmetry adapted cartesian basis functions of A symmetry. There are 621 symmetry adapted basis functions of A symmetry. 621 basis functions, 855 primitive gaussians, 710 cartesian basis functions 29 alpha electrons 28 beta electrons nuclear repulsion energy 338.6323252314 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 338.6193000623 Hartrees. One-electron integrals computed using PRISM. NBasis= 621 RedAO= T EigKep= 2.15D-06 NBF= 621 NBsUse= 621 1.00D-06 EigRej= -1.00D+00 NBFU= 621 Initial guess from the checkpoint file: "2-ma-15-ts04-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7584 S= 0.5042 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(UwB97XD) = -311.632481148 A.U. after 1 cycles NFock= 1 Conv=0.39D-08 -V/T= 2.0063 = 0.0000 = 0.0000 = 0.5000 = 0.7584 S= 0.5042 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7584, after 0.7500 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 621 NBasis= 621 NAE= 29 NBE= 28 NFC= 0 NFV= 0 NROrb= 621 NOA= 29 NOB= 28 NVA= 592 NVB= 593 **** Warning!!: The largest alpha MO coefficient is 0.10341905D+03 **** Warning!!: The largest beta MO coefficient is 0.10129222D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 5.36D-14 1.59D-09 XBig12= 8.19D+01 3.98D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 5.36D-14 1.59D-09 XBig12= 5.88D+00 3.42D-01. 60 vectors produced by pass 2 Test12= 5.36D-14 1.59D-09 XBig12= 2.10D-01 4.34D-02. 60 vectors produced by pass 3 Test12= 5.36D-14 1.59D-09 XBig12= 2.86D-03 4.76D-03. 60 vectors produced by pass 4 Test12= 5.36D-14 1.59D-09 XBig12= 3.21D-05 4.08D-04. 60 vectors produced by pass 5 Test12= 5.36D-14 1.59D-09 XBig12= 3.21D-07 4.31D-05. 60 vectors produced by pass 6 Test12= 5.36D-14 1.59D-09 XBig12= 3.16D-09 6.61D-06. 29 vectors produced by pass 7 Test12= 5.36D-14 1.59D-09 XBig12= 2.83D-11 3.95D-07. 3 vectors produced by pass 8 Test12= 5.36D-14 1.59D-09 XBig12= 2.32D-13 3.50D-08. 3 vectors produced by pass 9 Test12= 5.36D-14 1.59D-09 XBig12= 3.06D-15 4.10D-09. 3 vectors produced by pass 10 Test12= 5.36D-14 1.59D-09 XBig12= 1.33D-15 3.90D-09. 3 vectors produced by pass 11 Test12= 5.36D-14 1.59D-09 XBig12= 2.19D-15 6.91D-09. 1 vectors produced by pass 12 Test12= 5.36D-14 1.59D-09 XBig12= 5.87D-16 2.27D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 462 with 63 vectors. Isotropic polarizability for W= 0.000000 84.79 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: Alpha Orbitals: 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 2-A. Alpha occ. eigenvalues -- -19.25459 -10.33943 -10.29607 -10.29189 -10.28651 Alpha occ. eigenvalues -- -10.27297 -10.26780 -1.11165 -0.90632 -0.87162 Alpha occ. eigenvalues -- -0.78912 -0.78302 -0.70179 -0.64218 -0.59255 Alpha occ. eigenvalues -- -0.56203 -0.54132 -0.52887 -0.50430 -0.48943 Alpha occ. eigenvalues -- -0.47399 -0.46173 -0.45540 -0.44379 -0.43326 Alpha occ. eigenvalues -- -0.41896 -0.41587 -0.34978 -0.31647 Alpha virt. eigenvalues -- 0.02931 0.03697 0.03853 0.04102 0.05360 Alpha virt. eigenvalues -- 0.05533 0.05706 0.05951 0.06293 0.07687 Alpha virt. eigenvalues -- 0.08033 0.08215 0.08430 0.10713 0.11327 Alpha virt. eigenvalues -- 0.11505 0.11986 0.12174 0.12706 0.12922 Alpha virt. eigenvalues -- 0.13550 0.13686 0.14045 0.14493 0.14727 Alpha virt. eigenvalues -- 0.15076 0.15916 0.16398 0.16822 0.17131 Alpha virt. eigenvalues -- 0.17431 0.18528 0.18857 0.19129 0.19811 Alpha virt. eigenvalues -- 0.20326 0.21843 0.22529 0.23193 0.24035 Alpha virt. eigenvalues -- 0.24290 0.24837 0.25446 0.26366 0.26883 Alpha virt. eigenvalues -- 0.27197 0.27604 0.27910 0.28310 0.28887 Alpha virt. eigenvalues -- 0.29537 0.30120 0.30438 0.31442 0.31494 Alpha virt. eigenvalues -- 0.32150 0.32674 0.33154 0.33696 0.34062 Alpha virt. eigenvalues -- 0.34892 0.35667 0.36089 0.36159 0.36755 Alpha virt. eigenvalues -- 0.36983 0.37573 0.38058 0.38548 0.38887 Alpha virt. eigenvalues -- 0.39433 0.39789 0.39971 0.40542 0.41176 Alpha virt. eigenvalues -- 0.41343 0.41937 0.42564 0.43116 0.43287 Alpha virt. eigenvalues -- 0.43667 0.44267 0.44685 0.45174 0.45640 Alpha virt. eigenvalues -- 0.45848 0.46308 0.46509 0.47422 0.47834 Alpha virt. eigenvalues -- 0.48058 0.48568 0.49190 0.49355 0.50017 Alpha virt. eigenvalues -- 0.51022 0.51995 0.52640 0.53064 0.53854 Alpha virt. eigenvalues -- 0.54220 0.54585 0.55293 0.55828 0.56324 Alpha virt. eigenvalues -- 0.57201 0.57552 0.57946 0.58269 0.58987 Alpha virt. eigenvalues -- 0.59584 0.60025 0.60637 0.61249 0.61574 Alpha virt. eigenvalues -- 0.62146 0.62825 0.63671 0.63905 0.64318 Alpha virt. eigenvalues -- 0.65251 0.65624 0.66620 0.67738 0.68494 Alpha virt. eigenvalues -- 0.69161 0.70113 0.71202 0.72249 0.72817 Alpha virt. eigenvalues -- 0.73819 0.74166 0.74786 0.76219 0.76741 Alpha virt. eigenvalues -- 0.76985 0.77926 0.78149 0.79438 0.79926 Alpha virt. eigenvalues -- 0.80546 0.80987 0.81432 0.82463 0.82961 Alpha virt. eigenvalues -- 0.83237 0.83844 0.84320 0.84756 0.85607 Alpha virt. eigenvalues -- 0.85655 0.86694 0.88087 0.88808 0.89482 Alpha virt. eigenvalues -- 0.89637 0.90758 0.91084 0.92229 0.92829 Alpha virt. eigenvalues -- 0.93024 0.93419 0.94036 0.94579 0.95433 Alpha virt. eigenvalues -- 0.95963 0.97207 0.98070 0.98302 0.98788 Alpha virt. eigenvalues -- 0.99249 1.00128 1.00593 1.00826 1.01544 Alpha virt. eigenvalues -- 1.02231 1.03140 1.04631 1.05440 1.05783 Alpha virt. eigenvalues -- 1.06851 1.07287 1.07810 1.08870 1.09843 Alpha virt. eigenvalues -- 1.10225 1.11428 1.12188 1.12410 1.13630 Alpha virt. eigenvalues -- 1.13919 1.15077 1.15360 1.15744 1.16564 Alpha virt. eigenvalues -- 1.17213 1.18201 1.18928 1.19926 1.20346 Alpha virt. eigenvalues -- 1.20915 1.21702 1.23318 1.23581 1.24182 Alpha virt. eigenvalues -- 1.25137 1.25331 1.26232 1.27266 1.28645 Alpha virt. eigenvalues -- 1.29085 1.30407 1.30658 1.31983 1.32629 Alpha virt. eigenvalues -- 1.33441 1.35679 1.35871 1.36495 1.37339 Alpha virt. eigenvalues -- 1.37801 1.38853 1.39469 1.40197 1.40656 Alpha virt. eigenvalues -- 1.41875 1.42670 1.43225 1.43547 1.44780 Alpha virt. eigenvalues -- 1.45016 1.45979 1.46580 1.46926 1.48408 Alpha virt. eigenvalues -- 1.49356 1.50810 1.51161 1.51536 1.52895 Alpha virt. eigenvalues -- 1.53427 1.54677 1.54760 1.55381 1.56069 Alpha virt. eigenvalues -- 1.56227 1.57895 1.58675 1.59040 1.59422 Alpha virt. eigenvalues -- 1.60300 1.60534 1.61914 1.62830 1.63174 Alpha virt. eigenvalues -- 1.63443 1.64504 1.65352 1.65939 1.66729 Alpha virt. eigenvalues -- 1.67136 1.67424 1.68265 1.68793 1.69886 Alpha virt. eigenvalues -- 1.71269 1.72133 1.72943 1.74002 1.74332 Alpha virt. eigenvalues -- 1.75449 1.76443 1.77005 1.77937 1.78296 Alpha virt. eigenvalues -- 1.78857 1.80460 1.81120 1.81529 1.81966 Alpha virt. eigenvalues -- 1.83034 1.83341 1.84588 1.85525 1.86670 Alpha virt. eigenvalues -- 1.87832 1.89217 1.89727 1.90123 1.91202 Alpha virt. eigenvalues -- 1.91409 1.92829 1.93447 1.94696 1.96785 Alpha virt. eigenvalues -- 1.97215 1.98671 1.98734 1.99055 2.01792 Alpha virt. eigenvalues -- 2.02635 2.03027 2.03747 2.05239 2.06200 Alpha virt. eigenvalues -- 2.06649 2.07462 2.09506 2.10489 2.11256 Alpha virt. eigenvalues -- 2.12719 2.13177 2.14826 2.15729 2.16380 Alpha virt. eigenvalues -- 2.16938 2.18528 2.19260 2.19606 2.22352 Alpha virt. eigenvalues -- 2.23095 2.24227 2.25427 2.26111 2.27400 Alpha virt. eigenvalues -- 2.27572 2.28655 2.30205 2.31041 2.32196 Alpha virt. eigenvalues -- 2.34273 2.34323 2.36629 2.37151 2.39956 Alpha virt. eigenvalues -- 2.40350 2.42140 2.43987 2.47340 2.47821 Alpha virt. eigenvalues -- 2.49296 2.53512 2.57717 2.58557 2.59072 Alpha virt. eigenvalues -- 2.65350 2.67029 2.68475 2.71008 2.72218 Alpha virt. eigenvalues -- 2.74355 2.81249 2.83728 2.85575 2.89582 Alpha virt. eigenvalues -- 2.92188 2.94816 2.98923 3.00756 3.05386 Alpha virt. eigenvalues -- 3.07446 3.08765 3.10629 3.12197 3.18405 Alpha virt. eigenvalues -- 3.19436 3.22890 3.24728 3.26987 3.27882 Alpha virt. eigenvalues -- 3.29545 3.30152 3.32007 3.33331 3.34012 Alpha virt. eigenvalues -- 3.35316 3.36563 3.38368 3.41216 3.41586 Alpha virt. eigenvalues -- 3.43000 3.44839 3.46180 3.46935 3.47907 Alpha virt. eigenvalues -- 3.49431 3.51293 3.52120 3.52436 3.53044 Alpha virt. eigenvalues -- 3.54183 3.55399 3.56468 3.56882 3.58257 Alpha virt. eigenvalues -- 3.59246 3.60166 3.61649 3.62481 3.63471 Alpha virt. eigenvalues -- 3.65133 3.65953 3.67900 3.69063 3.70244 Alpha virt. eigenvalues -- 3.70552 3.71347 3.72980 3.73831 3.74186 Alpha virt. eigenvalues -- 3.76313 3.77646 3.78718 3.79481 3.79877 Alpha virt. eigenvalues -- 3.80381 3.81612 3.82208 3.82834 3.84337 Alpha virt. eigenvalues -- 3.85329 3.87531 3.88718 3.89746 3.90602 Alpha virt. eigenvalues -- 3.92080 3.93145 3.94407 3.97100 3.97616 Alpha virt. eigenvalues -- 4.00045 4.00201 4.01140 4.01682 4.03862 Alpha virt. eigenvalues -- 4.04711 4.06170 4.07478 4.07728 4.09074 Alpha virt. eigenvalues -- 4.09865 4.11397 4.13335 4.13902 4.15276 Alpha virt. eigenvalues -- 4.16352 4.18277 4.19539 4.20232 4.21108 Alpha virt. eigenvalues -- 4.22544 4.24445 4.25966 4.27002 4.28006 Alpha virt. eigenvalues -- 4.29626 4.31776 4.33002 4.33454 4.36405 Alpha virt. eigenvalues -- 4.37398 4.39767 4.41435 4.42646 4.44022 Alpha virt. eigenvalues -- 4.44674 4.46406 4.48749 4.49770 4.50616 Alpha virt. eigenvalues -- 4.52652 4.54408 4.56074 4.58146 4.59578 Alpha virt. eigenvalues -- 4.61552 4.62484 4.63756 4.65154 4.66174 Alpha virt. eigenvalues -- 4.68158 4.68790 4.70070 4.71657 4.73109 Alpha virt. eigenvalues -- 4.74495 4.75431 4.78050 4.78180 4.79914 Alpha virt. eigenvalues -- 4.80196 4.82736 4.83922 4.84820 4.87019 Alpha virt. eigenvalues -- 4.89427 4.90755 4.91857 4.93400 4.94620 Alpha virt. eigenvalues -- 4.97289 4.99577 5.00598 5.03384 5.03665 Alpha virt. eigenvalues -- 5.05833 5.07353 5.08283 5.09176 5.11784 Alpha virt. eigenvalues -- 5.12787 5.14741 5.15300 5.16710 5.17086 Alpha virt. eigenvalues -- 5.19612 5.21473 5.22194 5.24167 5.25046 Alpha virt. eigenvalues -- 5.27478 5.28542 5.30481 5.31311 5.32652 Alpha virt. eigenvalues -- 5.33758 5.34629 5.36039 5.39316 5.39969 Alpha virt. eigenvalues -- 5.41017 5.43929 5.45773 5.46868 5.49718 Alpha virt. eigenvalues -- 5.52494 5.53836 5.55904 5.58871 5.60750 Alpha virt. eigenvalues -- 5.63027 5.64474 5.65800 5.66727 5.69943 Alpha virt. eigenvalues -- 5.74361 5.81320 5.82811 5.83631 5.84585 Alpha virt. eigenvalues -- 5.87045 5.88796 5.90468 5.94508 5.98837 Alpha virt. eigenvalues -- 5.99926 6.01324 6.04601 6.06407 6.10561 Alpha virt. eigenvalues -- 6.13685 6.14381 6.22318 6.32251 6.42477 Alpha virt. eigenvalues -- 6.52331 6.58062 6.58782 6.62496 6.64198 Alpha virt. eigenvalues -- 6.68837 6.73198 6.73437 6.77267 6.79243 Alpha virt. eigenvalues -- 6.85603 6.93362 7.08727 7.18232 7.28892 Alpha virt. eigenvalues -- 7.38953 7.56720 7.65392 7.85358 8.20533 Alpha virt. eigenvalues -- 16.04068 17.36651 17.56247 17.80656 17.97035 Alpha virt. eigenvalues -- 18.19365 19.20491 Beta occ. eigenvalues -- -19.24125 -10.33977 -10.29214 -10.28956 -10.28584 Beta occ. eigenvalues -- -10.27213 -10.26783 -1.08032 -0.89817 -0.86272 Beta occ. eigenvalues -- -0.78776 -0.77373 -0.69097 -0.63213 -0.57703 Beta occ. eigenvalues -- -0.55581 -0.53505 -0.52419 -0.49950 -0.48325 Beta occ. eigenvalues -- -0.46189 -0.45095 -0.44298 -0.44076 -0.42012 Beta occ. eigenvalues -- -0.41351 -0.39925 -0.33699 Beta virt. eigenvalues -- -0.04419 0.03061 0.03866 0.03896 0.04209 Beta virt. eigenvalues -- 0.05453 0.05645 0.05795 0.05981 0.06399 Beta virt. eigenvalues -- 0.07760 0.08141 0.08355 0.08502 0.10814 Beta virt. eigenvalues -- 0.11446 0.11630 0.12109 0.12209 0.12845 Beta virt. eigenvalues -- 0.12966 0.13657 0.13749 0.14147 0.14592 Beta virt. eigenvalues -- 0.14799 0.15215 0.16045 0.16574 0.16989 Beta virt. eigenvalues -- 0.17243 0.17488 0.18609 0.18940 0.19277 Beta virt. eigenvalues -- 0.19930 0.20405 0.21923 0.22592 0.23346 Beta virt. eigenvalues -- 0.24149 0.24486 0.25041 0.25536 0.26466 Beta virt. eigenvalues -- 0.27119 0.27301 0.27819 0.28090 0.28464 Beta virt. eigenvalues -- 0.29053 0.29636 0.30246 0.30571 0.31565 Beta virt. eigenvalues -- 0.31749 0.32252 0.32860 0.33234 0.33822 Beta virt. eigenvalues -- 0.34173 0.35008 0.35742 0.36225 0.36270 Beta virt. eigenvalues -- 0.36849 0.37127 0.37728 0.38179 0.38675 Beta virt. eigenvalues -- 0.39203 0.39558 0.39958 0.40145 0.40678 Beta virt. eigenvalues -- 0.41361 0.41508 0.42092 0.42784 0.43284 Beta virt. eigenvalues -- 0.43374 0.43828 0.44413 0.44886 0.45344 Beta virt. eigenvalues -- 0.45713 0.45989 0.46408 0.46581 0.47505 Beta virt. eigenvalues -- 0.47885 0.48165 0.48656 0.49298 0.49583 Beta virt. eigenvalues -- 0.50564 0.51346 0.52285 0.52783 0.53239 Beta virt. eigenvalues -- 0.53996 0.54332 0.54772 0.55427 0.55917 Beta virt. eigenvalues -- 0.56374 0.57296 0.57637 0.57986 0.58350 Beta virt. eigenvalues -- 0.58997 0.59665 0.60049 0.60680 0.61390 Beta virt. eigenvalues -- 0.61644 0.62293 0.62882 0.63951 0.64119 Beta virt. eigenvalues -- 0.64407 0.65295 0.65754 0.66730 0.67789 Beta virt. eigenvalues -- 0.68720 0.69203 0.70221 0.71530 0.72345 Beta virt. eigenvalues -- 0.73059 0.73926 0.74316 0.74878 0.76371 Beta virt. eigenvalues -- 0.76798 0.77108 0.78030 0.78523 0.79663 Beta virt. eigenvalues -- 0.80022 0.80627 0.81098 0.81529 0.82540 Beta virt. eigenvalues -- 0.83224 0.83317 0.83907 0.84468 0.84821 Beta virt. eigenvalues -- 0.85685 0.85841 0.86801 0.88182 0.88873 Beta virt. eigenvalues -- 0.89599 0.89698 0.90821 0.91127 0.92301 Beta virt. eigenvalues -- 0.92951 0.93071 0.93512 0.94102 0.94650 Beta virt. eigenvalues -- 0.95492 0.96025 0.97282 0.98238 0.98489 Beta virt. eigenvalues -- 0.98882 0.99410 1.00168 1.00642 1.01052 Beta virt. eigenvalues -- 1.01606 1.02346 1.03224 1.04721 1.05556 Beta virt. eigenvalues -- 1.05923 1.06892 1.07371 1.07860 1.08984 Beta virt. eigenvalues -- 1.09945 1.10288 1.11594 1.12273 1.12411 Beta virt. eigenvalues -- 1.13685 1.14007 1.15257 1.15421 1.15789 Beta virt. eigenvalues -- 1.16647 1.17311 1.18270 1.18981 1.20022 Beta virt. eigenvalues -- 1.20409 1.21058 1.21908 1.23377 1.23677 Beta virt. eigenvalues -- 1.24249 1.25233 1.25378 1.26318 1.27347 Beta virt. eigenvalues -- 1.28746 1.29192 1.30488 1.30764 1.32034 Beta virt. eigenvalues -- 1.32826 1.33667 1.35724 1.35961 1.36547 Beta virt. eigenvalues -- 1.37441 1.37862 1.38934 1.39532 1.40279 Beta virt. eigenvalues -- 1.40699 1.41955 1.42730 1.43283 1.43624 Beta virt. eigenvalues -- 1.44924 1.45071 1.46067 1.46680 1.47136 Beta virt. eigenvalues -- 1.48551 1.49451 1.50948 1.51254 1.51855 Beta virt. eigenvalues -- 1.52974 1.53482 1.54815 1.54867 1.55610 Beta virt. eigenvalues -- 1.56245 1.56331 1.58057 1.58749 1.59161 Beta virt. eigenvalues -- 1.59450 1.60417 1.60678 1.62044 1.62931 Beta virt. eigenvalues -- 1.63251 1.63591 1.64608 1.65480 1.66090 Beta virt. eigenvalues -- 1.66926 1.67243 1.67511 1.68410 1.68937 Beta virt. eigenvalues -- 1.70004 1.71415 1.72274 1.73076 1.74097 Beta virt. eigenvalues -- 1.74509 1.75610 1.76579 1.77100 1.78053 Beta virt. eigenvalues -- 1.78385 1.79039 1.80580 1.81207 1.81774 Beta virt. eigenvalues -- 1.82145 1.83189 1.83534 1.84726 1.85700 Beta virt. eigenvalues -- 1.86808 1.88011 1.89370 1.89881 1.90257 Beta virt. eigenvalues -- 1.91436 1.91692 1.92939 1.93583 1.94908 Beta virt. eigenvalues -- 1.96952 1.97555 1.98775 1.98932 1.99244 Beta virt. eigenvalues -- 2.02055 2.02787 2.03135 2.03893 2.05454 Beta virt. eigenvalues -- 2.06342 2.07018 2.07573 2.09633 2.10637 Beta virt. eigenvalues -- 2.11427 2.13015 2.13471 2.14986 2.15824 Beta virt. eigenvalues -- 2.16658 2.17145 2.18733 2.19494 2.19927 Beta virt. eigenvalues -- 2.22720 2.23200 2.24401 2.25628 2.26272 Beta virt. eigenvalues -- 2.27690 2.27817 2.28836 2.30435 2.31251 Beta virt. eigenvalues -- 2.32519 2.34384 2.34488 2.36794 2.37579 Beta virt. eigenvalues -- 2.40254 2.40495 2.42269 2.44187 2.47549 Beta virt. eigenvalues -- 2.47908 2.49498 2.53668 2.58077 2.58842 Beta virt. eigenvalues -- 2.59278 2.65799 2.67710 2.68902 2.71292 Beta virt. eigenvalues -- 2.72784 2.74699 2.81941 2.84476 2.86405 Beta virt. eigenvalues -- 2.90234 2.92806 2.95206 2.99202 3.01228 Beta virt. eigenvalues -- 3.06072 3.07787 3.09023 3.11143 3.12547 Beta virt. eigenvalues -- 3.18767 3.19735 3.23198 3.25428 3.27184 Beta virt. eigenvalues -- 3.28201 3.29815 3.30439 3.32183 3.33737 Beta virt. eigenvalues -- 3.34248 3.35445 3.37009 3.38522 3.41585 Beta virt. eigenvalues -- 3.41764 3.43590 3.45325 3.46463 3.47264 Beta virt. eigenvalues -- 3.48090 3.49711 3.51630 3.52690 3.52903 Beta virt. eigenvalues -- 3.53340 3.54544 3.55598 3.56794 3.57067 Beta virt. eigenvalues -- 3.58373 3.59520 3.60337 3.61853 3.62726 Beta virt. eigenvalues -- 3.63734 3.65317 3.66238 3.68195 3.69360 Beta virt. eigenvalues -- 3.70416 3.70752 3.71614 3.73319 3.74272 Beta virt. eigenvalues -- 3.74400 3.76695 3.77889 3.78841 3.79744 Beta virt. eigenvalues -- 3.80057 3.80661 3.81818 3.82476 3.83056 Beta virt. eigenvalues -- 3.84554 3.85638 3.87914 3.89155 3.90134 Beta virt. eigenvalues -- 3.91021 3.92343 3.93416 3.94618 3.97386 Beta virt. eigenvalues -- 3.97780 4.00219 4.00529 4.01365 4.01958 Beta virt. eigenvalues -- 4.04075 4.04912 4.06455 4.07599 4.08205 Beta virt. eigenvalues -- 4.09190 4.10106 4.11570 4.13609 4.14045 Beta virt. eigenvalues -- 4.15537 4.16662 4.18461 4.19724 4.20664 Beta virt. eigenvalues -- 4.21427 4.23079 4.24706 4.26154 4.27160 Beta virt. eigenvalues -- 4.28573 4.29941 4.32082 4.33398 4.33803 Beta virt. eigenvalues -- 4.36736 4.37557 4.39944 4.41637 4.42876 Beta virt. eigenvalues -- 4.44209 4.44977 4.46716 4.48845 4.50035 Beta virt. eigenvalues -- 4.50765 4.52895 4.54523 4.56333 4.58310 Beta virt. eigenvalues -- 4.59696 4.61695 4.62695 4.64010 4.65431 Beta virt. eigenvalues -- 4.66284 4.68240 4.68950 4.70272 4.71743 Beta virt. eigenvalues -- 4.73347 4.74662 4.75521 4.78185 4.78388 Beta virt. eigenvalues -- 4.80080 4.80335 4.82952 4.84144 4.85003 Beta virt. eigenvalues -- 4.87184 4.89616 4.90973 4.92295 4.93653 Beta virt. eigenvalues -- 4.94832 4.97490 4.99733 5.00743 5.03575 Beta virt. eigenvalues -- 5.03848 5.06095 5.07554 5.08396 5.09266 Beta virt. eigenvalues -- 5.11883 5.12947 5.14920 5.15475 5.16828 Beta virt. eigenvalues -- 5.17363 5.19872 5.21650 5.22283 5.24363 Beta virt. eigenvalues -- 5.25466 5.27732 5.28699 5.30736 5.31589 Beta virt. eigenvalues -- 5.32797 5.33983 5.35009 5.36166 5.39431 Beta virt. eigenvalues -- 5.40195 5.41226 5.44145 5.45917 5.47051 Beta virt. eigenvalues -- 5.49926 5.52599 5.54128 5.56147 5.58962 Beta virt. eigenvalues -- 5.60814 5.63358 5.64544 5.65948 5.67118 Beta virt. eigenvalues -- 5.70677 5.74705 5.81677 5.83130 5.83777 Beta virt. eigenvalues -- 5.84745 5.87292 5.89001 5.90592 5.94811 Beta virt. eigenvalues -- 5.99197 6.00169 6.01566 6.05090 6.06533 Beta virt. eigenvalues -- 6.11078 6.14025 6.15023 6.23356 6.32433 Beta virt. eigenvalues -- 6.42740 6.52863 6.58241 6.58946 6.63185 Beta virt. eigenvalues -- 6.65300 6.69005 6.73803 6.74426 6.79052 Beta virt. eigenvalues -- 6.80566 6.87042 6.96133 7.11004 7.20273 Beta virt. eigenvalues -- 7.32813 7.42147 7.58221 7.69620 7.88484 Beta virt. eigenvalues -- 8.24673 16.05578 17.36699 17.56343 17.81225 Beta virt. eigenvalues -- 17.97179 18.19726 19.20560 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.827111 0.415985 0.461823 0.448873 -0.615080 0.039045 2 H 0.415985 0.346086 0.008740 -0.002298 -0.052632 -0.005393 3 H 0.461823 0.008740 0.363353 0.012309 -0.059092 -0.017196 4 H 0.448873 -0.002298 0.012309 0.369955 -0.064656 0.005377 5 C -0.615080 -0.052632 -0.059092 -0.064656 5.470535 0.004804 6 C 0.039045 -0.005393 -0.017196 0.005377 0.004804 5.985780 7 H 0.002130 -0.000426 0.000107 0.003315 0.015799 0.316133 8 H -0.062757 -0.005793 -0.018077 -0.004795 -0.035671 0.431449 9 C -0.008213 0.005376 -0.000169 -0.002235 0.002347 0.127501 10 H -0.003492 0.000239 -0.000489 -0.000293 -0.014503 0.019742 11 H -0.000690 0.000608 -0.000467 0.000033 0.000218 -0.074532 12 C 0.013698 -0.001407 0.004705 0.003480 0.069476 0.092380 13 H 0.002791 -0.000051 0.000142 0.000309 0.001757 0.008816 14 H 0.001982 -0.000040 0.000541 0.000165 0.012893 0.007170 15 H -0.032520 0.001723 -0.007179 -0.004940 -0.018459 0.014738 16 C -0.072000 -0.003842 0.001181 -0.034947 -0.272486 -0.132317 17 H 0.025286 0.000588 0.002783 -0.000735 -0.101083 -0.050192 18 H -0.020305 -0.003064 -0.001180 -0.001958 0.039571 -0.003617 19 H -0.034973 -0.001580 -0.003064 -0.010533 -0.042236 0.004975 20 O 0.023350 -0.000680 0.014953 0.020374 -0.690910 0.067390 7 8 9 10 11 12 1 C 0.002130 -0.062757 -0.008213 -0.003492 -0.000690 0.013698 2 H -0.000426 -0.005793 0.005376 0.000239 0.000608 -0.001407 3 H 0.000107 -0.018077 -0.000169 -0.000489 -0.000467 0.004705 4 H 0.003315 -0.004795 -0.002235 -0.000293 0.000033 0.003480 5 C 0.015799 -0.035671 0.002347 -0.014503 0.000218 0.069476 6 C 0.316133 0.431449 0.127501 0.019742 -0.074532 0.092380 7 H 0.523417 -0.044215 -0.129645 0.001647 -0.020238 0.016684 8 H -0.044215 0.452417 -0.020132 0.007607 -0.007632 -0.016390 9 C -0.129645 -0.020132 5.645931 0.389116 0.477511 -0.003386 10 H 0.001647 0.007607 0.389116 0.394782 -0.031015 0.018807 11 H -0.020238 -0.007632 0.477511 -0.031015 0.515168 -0.104905 12 C 0.016684 -0.016390 -0.003386 0.018807 -0.104905 5.960771 13 H -0.000271 0.005730 -0.043412 0.005181 -0.025717 0.491135 14 H -0.001982 0.000520 -0.045950 -0.004306 -0.006524 0.467764 15 H 0.002816 0.005264 0.022808 -0.000856 0.016172 0.036461 16 C 0.008618 0.011213 -0.027240 0.027480 0.001275 -0.041587 17 H 0.001146 -0.003157 -0.002230 -0.001407 -0.001795 0.010431 18 H -0.007519 0.004350 0.002630 0.001291 0.000478 -0.000664 19 H -0.001536 0.002875 0.003225 0.002667 -0.000245 -0.003070 20 O 0.004178 -0.010614 0.019078 0.003146 0.008579 -0.202215 13 14 15 16 17 18 1 C 0.002791 0.001982 -0.032520 -0.072000 0.025286 -0.020305 2 H -0.000051 -0.000040 0.001723 -0.003842 0.000588 -0.003064 3 H 0.000142 0.000541 -0.007179 0.001181 0.002783 -0.001180 4 H 0.000309 0.000165 -0.004940 -0.034947 -0.000735 -0.001958 5 C 0.001757 0.012893 -0.018459 -0.272486 -0.101083 0.039571 6 C 0.008816 0.007170 0.014738 -0.132317 -0.050192 -0.003617 7 H -0.000271 -0.001982 0.002816 0.008618 0.001146 -0.007519 8 H 0.005730 0.000520 0.005264 0.011213 -0.003157 0.004350 9 C -0.043412 -0.045950 0.022808 -0.027240 -0.002230 0.002630 10 H 0.005181 -0.004306 -0.000856 0.027480 -0.001407 0.001291 11 H -0.025717 -0.006524 0.016172 0.001275 -0.001795 0.000478 12 C 0.491135 0.467764 0.036461 -0.041587 0.010431 -0.000664 13 H 0.410213 0.024379 -0.054572 -0.000468 0.001466 -0.000256 14 H 0.024379 0.406816 -0.059169 -0.010555 0.001368 -0.000607 15 H -0.054572 -0.059169 0.523172 0.016887 -0.002034 -0.004562 16 C -0.000468 -0.010555 0.016887 6.490445 0.430388 0.358639 17 H 0.001466 0.001368 -0.002034 0.430388 0.382444 -0.009279 18 H -0.000256 -0.000607 -0.004562 0.358639 -0.009279 0.355556 19 H 0.000190 0.000044 0.008141 0.484813 -0.001032 0.002247 20 O -0.055581 -0.035780 0.108504 0.147415 0.019584 -0.002108 19 20 1 C -0.034973 0.023350 2 H -0.001580 -0.000680 3 H -0.003064 0.014953 4 H -0.010533 0.020374 5 C -0.042236 -0.690910 6 C 0.004975 0.067390 7 H -0.001536 0.004178 8 H 0.002875 -0.010614 9 C 0.003225 0.019078 10 H 0.002667 0.003146 11 H -0.000245 0.008579 12 C -0.003070 -0.202215 13 H 0.000190 -0.055581 14 H 0.000044 -0.035780 15 H 0.008141 0.108504 16 C 0.484813 0.147415 17 H -0.001032 0.019584 18 H 0.002247 -0.002108 19 H 0.378347 -0.012473 20 O -0.012473 9.622613 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.059875 -0.003012 0.005107 0.004317 -0.015449 -0.000408 2 H -0.003012 0.010348 -0.003563 -0.007698 0.005970 -0.001329 3 H 0.005107 -0.003563 0.003216 0.003825 -0.005520 -0.000376 4 H 0.004317 -0.007698 0.003825 0.007952 -0.010850 0.001948 5 C -0.015449 0.005970 -0.005520 -0.010850 0.047020 -0.020249 6 C -0.000408 -0.001329 -0.000376 0.001948 -0.020249 0.051906 7 H 0.000753 -0.001779 0.001181 0.000439 0.010101 -0.006931 8 H -0.001140 0.000580 -0.001580 -0.000229 -0.005831 0.003131 9 C -0.002966 0.002776 -0.001457 -0.001831 -0.026356 0.009645 10 H -0.000387 0.000319 -0.000171 -0.000199 -0.004329 0.000509 11 H -0.000087 0.000212 -0.000164 -0.000060 -0.005998 -0.001005 12 C 0.003300 -0.002626 0.001964 0.002473 0.074780 -0.007129 13 H 0.000458 -0.000208 0.000243 0.000174 0.003856 -0.000548 14 H 0.000353 -0.000229 0.000250 0.000204 0.009840 -0.000259 15 H -0.003025 0.001783 -0.001271 -0.001745 -0.040555 0.005192 16 C 0.006070 0.003749 -0.000489 -0.003200 0.016904 0.004598 17 H 0.001050 -0.000446 0.000265 0.000528 0.005899 0.001947 18 H -0.000243 -0.000775 -0.000048 0.000494 0.002602 0.000294 19 H -0.001040 0.000638 -0.000237 -0.001265 -0.005459 -0.000969 20 O -0.001552 -0.004508 0.001190 0.009492 -0.084492 0.014244 7 8 9 10 11 12 1 C 0.000753 -0.001140 -0.002966 -0.000387 -0.000087 0.003300 2 H -0.001779 0.000580 0.002776 0.000319 0.000212 -0.002626 3 H 0.001181 -0.001580 -0.001457 -0.000171 -0.000164 0.001964 4 H 0.000439 -0.000229 -0.001831 -0.000199 -0.000060 0.002473 5 C 0.010101 -0.005831 -0.026356 -0.004329 -0.005998 0.074780 6 C -0.006931 0.003131 0.009645 0.000509 -0.001005 -0.007129 7 H 0.002132 -0.002781 0.001390 0.000347 -0.001471 0.001623 8 H -0.002781 0.003028 -0.000504 0.000003 0.000390 0.001534 9 C 0.001390 -0.000504 -0.003275 -0.000392 0.017772 -0.078385 10 H 0.000347 0.000003 -0.000392 0.004117 -0.002251 -0.004783 11 H -0.001471 0.000390 0.017772 -0.002251 0.023714 -0.004813 12 C 0.001623 0.001534 -0.078385 -0.004783 -0.004813 0.733918 13 H 0.000120 0.000348 -0.001889 -0.000487 -0.000326 0.013378 14 H 0.000513 -0.000466 -0.000803 -0.001916 -0.000961 0.029320 15 H -0.000157 -0.000223 0.021701 0.004774 0.002107 -0.080109 16 C -0.002139 -0.000460 0.006112 0.001268 -0.000636 -0.008227 17 H -0.000423 -0.000005 -0.001857 -0.001363 -0.000253 0.006825 18 H -0.000165 0.000176 -0.000627 -0.000075 -0.000097 0.000584 19 H 0.000038 0.000040 0.000735 0.000208 0.000009 -0.001358 20 O -0.004877 0.004005 0.022939 0.004288 0.003521 -0.132663 13 14 15 16 17 18 1 C 0.000458 0.000353 -0.003025 0.006070 0.001050 -0.000243 2 H -0.000208 -0.000229 0.001783 0.003749 -0.000446 -0.000775 3 H 0.000243 0.000250 -0.001271 -0.000489 0.000265 -0.000048 4 H 0.000174 0.000204 -0.001745 -0.003200 0.000528 0.000494 5 C 0.003856 0.009840 -0.040555 0.016904 0.005899 0.002602 6 C -0.000548 -0.000259 0.005192 0.004598 0.001947 0.000294 7 H 0.000120 0.000513 -0.000157 -0.002139 -0.000423 -0.000165 8 H 0.000348 -0.000466 -0.000223 -0.000460 -0.000005 0.000176 9 C -0.001889 -0.000803 0.021701 0.006112 -0.001857 -0.000627 10 H -0.000487 -0.001916 0.004774 0.001268 -0.001363 -0.000075 11 H -0.000326 -0.000961 0.002107 -0.000636 -0.000253 -0.000097 12 C 0.013378 0.029320 -0.080109 -0.008227 0.006825 0.000584 13 H -0.018365 0.002971 -0.000794 0.000071 0.000484 0.000025 14 H 0.002971 -0.015785 -0.010301 -0.001466 0.001450 -0.000049 15 H -0.000794 -0.010301 -0.093208 0.005008 -0.006065 -0.000119 16 C 0.000071 -0.001466 0.005008 -0.016283 -0.007260 -0.004078 17 H 0.000484 0.001450 -0.006065 -0.007260 0.002514 0.001065 18 H 0.000025 -0.000049 -0.000119 -0.004078 0.001065 0.002645 19 H -0.000057 -0.000087 0.001590 0.005854 -0.000966 -0.001612 20 O -0.006157 -0.017060 0.039110 -0.015853 -0.002697 -0.000753 19 20 1 C -0.001040 -0.001552 2 H 0.000638 -0.004508 3 H -0.000237 0.001190 4 H -0.001265 0.009492 5 C -0.005459 -0.084492 6 C -0.000969 0.014244 7 H 0.000038 -0.004877 8 H 0.000040 0.004005 9 C 0.000735 0.022939 10 H 0.000208 0.004288 11 H 0.000009 0.003521 12 C -0.001358 -0.132663 13 H -0.000057 -0.006157 14 H -0.000087 -0.017060 15 H 0.001590 0.039110 16 C 0.005854 -0.015853 17 H -0.000966 -0.002697 18 H -0.001612 -0.000753 19 H 0.003454 0.000572 20 O 0.000572 0.744436 Mulliken charges and spin densities: 1 2 1 C -1.412043 0.051973 2 H 0.297860 0.000202 3 H 0.236276 0.002362 4 H 0.263200 0.004769 5 C 2.349408 -0.048117 6 C -0.842052 0.054210 7 H 0.309841 -0.002087 8 H 0.307808 0.000014 9 C -0.412912 -0.037273 10 H 0.184655 -0.000521 11 H 0.253716 0.029605 12 C -0.812168 0.549605 13 H 0.228217 -0.006701 14 H 0.241269 -0.004482 15 H 0.427603 -0.156308 16 C -1.382914 -0.010456 17 H 0.297460 0.000688 18 H 0.290356 -0.000758 19 H 0.223219 0.000088 20 O -1.048801 0.573186 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.614706 0.059306 5 C 2.349408 -0.048117 6 C -0.224403 0.052137 9 C 0.025460 -0.008189 12 C -0.342682 0.538422 16 C -0.571878 -0.010438 20 O -0.621198 0.416878 APT charges: 1 1 C 0.062423 2 H -0.022223 3 H -0.005101 4 H -0.007858 5 C 0.337371 6 C 0.056922 7 H -0.009631 8 H -0.033131 9 C -0.016725 10 H -0.022632 11 H -0.006486 12 C 0.288088 13 H -0.038269 14 H -0.028619 15 H -0.216615 16 C -0.018971 17 H -0.009978 18 H -0.014105 19 H -0.006164 20 O -0.288297 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.027241 5 C 0.337371 6 C 0.014161 9 C -0.045842 12 C 0.221200 16 C -0.049219 20 O -0.504911 Electronic spatial extent (au): = 832.7708 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.8386 Y= -1.8671 Z= -0.4515 Tot= 2.0960 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.8191 YY= -48.8695 ZZ= -45.4738 XY= -1.1643 XZ= -0.1896 YZ= -0.4553 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.9017 YY= -3.1487 ZZ= 0.2470 XY= -1.1643 XZ= -0.1896 YZ= -0.4553 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.5499 YYY= -2.8601 ZZZ= -0.5982 XYY= -1.2747 XXY= 3.9869 XXZ= 1.1653 XZZ= -2.2724 YZZ= 2.1285 YYZ= -1.5129 XYZ= 0.2331 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -654.7360 YYYY= -248.7573 ZZZZ= -243.3715 XXXY= 1.5813 XXXZ= 3.4604 YYYX= -4.6825 YYYZ= 0.9519 ZZZX= -1.0275 ZZZY= -0.5406 XXYY= -144.6324 XXZZ= -144.2821 YYZZ= -82.1885 XXYZ= 3.3959 YYXZ= -0.3063 ZZXY= 1.6804 N-N= 3.386193000623D+02 E-N=-1.401918137248D+03 KE= 3.096804927950D+02 Exact polarizability: 104.813 0.528 74.959 -1.201 0.411 74.599 Approx polarizability: 99.311 1.811 85.062 -0.864 1.325 80.787 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.03776 42.44743 15.14630 14.15894 2 H(1) 0.00230 10.30086 3.67560 3.43600 3 H(1) -0.00047 -2.08461 -0.74384 -0.69535 4 H(1) -0.00066 -2.96670 -1.05859 -0.98958 5 C(13) -0.01631 -18.33683 -6.54304 -6.11651 6 C(13) -0.00110 -1.23714 -0.44144 -0.41267 7 H(1) -0.00107 -4.78311 -1.70673 -1.59547 8 H(1) -0.00073 -3.27969 -1.17028 -1.09399 9 C(13) -0.01201 -13.49923 -4.81686 -4.50286 10 H(1) 0.00020 0.88630 0.31625 0.29564 11 H(1) 0.01549 69.23089 24.70330 23.09294 12 C(13) 0.08096 91.01650 32.47695 30.35984 13 H(1) -0.00349 -15.61952 -5.57343 -5.21011 14 H(1) -0.00197 -8.80211 -3.14081 -2.93607 15 H(1) -0.01730 -77.32892 -27.59288 -25.79415 16 C(13) -0.00239 -2.68351 -0.95754 -0.89512 17 H(1) 0.00008 0.35473 0.12658 0.11833 18 H(1) -0.00036 -1.59066 -0.56759 -0.53059 19 H(1) -0.00012 -0.54566 -0.19470 -0.18201 20 O(17) 0.05624 -34.09499 -12.16594 -11.37286 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.033309 -0.027637 -0.005673 2 Atom 0.000967 0.002977 -0.003944 3 Atom -0.000854 -0.005425 0.006279 4 Atom 0.011657 -0.004937 -0.006721 5 Atom 0.016809 0.007139 -0.023949 6 Atom 0.047230 -0.011847 -0.035384 7 Atom -0.001029 0.006740 -0.005711 8 Atom -0.003708 -0.003313 0.007021 9 Atom 0.004487 0.009454 -0.013942 10 Atom -0.003748 0.008676 -0.004928 11 Atom -0.003055 0.003650 -0.000595 12 Atom 0.360877 -0.107479 -0.253397 13 Atom -0.001905 -0.007044 0.008949 14 Atom 0.007574 -0.029421 0.021847 15 Atom 0.205228 -0.090286 -0.114942 16 Atom -0.002411 0.004182 -0.001771 17 Atom -0.002928 0.001797 0.001131 18 Atom -0.000791 0.002575 -0.001784 19 Atom 0.000127 -0.001206 0.001079 20 Atom 2.048477 -0.912521 -1.135956 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.010776 -0.039464 0.006638 2 Atom -0.004431 -0.002905 0.002111 3 Atom -0.001373 -0.007588 -0.000493 4 Atom -0.000054 -0.001143 0.002047 5 Atom -0.010857 -0.003678 0.005269 6 Atom 0.034414 0.012118 0.014637 7 Atom -0.003427 -0.000945 0.004559 8 Atom 0.000798 -0.000497 0.004103 9 Atom 0.016648 0.004795 0.008205 10 Atom 0.000817 0.000609 -0.003622 11 Atom 0.003092 0.004065 0.005425 12 Atom 0.352694 0.169412 0.091022 13 Atom 0.001637 0.023453 -0.029702 14 Atom 0.008982 -0.024581 0.013727 15 Atom 0.079331 0.002865 0.007432 16 Atom -0.004483 0.002647 -0.005874 17 Atom -0.001422 0.002045 -0.007030 18 Atom -0.002613 0.001139 -0.002487 19 Atom -0.003734 0.004585 -0.004459 20 Atom 0.864339 -0.169023 -0.048340 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0302 -4.053 -1.446 -1.352 0.5348 0.0670 0.8423 1 C(13) Bbb -0.0295 -3.954 -1.411 -1.319 0.0859 0.9874 -0.1330 Bcc 0.0597 8.007 2.857 2.671 0.8406 -0.1435 -0.5223 Baa -0.0053 -2.824 -1.008 -0.942 0.4153 -0.0097 0.9097 2 H(1) Bbb -0.0023 -1.213 -0.433 -0.404 0.6673 0.6828 -0.2974 Bcc 0.0076 4.037 1.440 1.346 -0.6183 0.7305 0.2900 Baa -0.0070 -3.724 -1.329 -1.242 0.6280 0.6766 0.3846 3 H(1) Bbb -0.0041 -2.200 -0.785 -0.734 -0.5630 0.7361 -0.3758 Bcc 0.0111 5.924 2.114 1.976 -0.5373 0.0195 0.8432 Baa -0.0081 -4.325 -1.543 -1.443 0.0471 -0.5415 0.8394 4 H(1) Bbb -0.0036 -1.934 -0.690 -0.645 0.0433 0.8406 0.5399 Bcc 0.0117 6.259 2.233 2.088 0.9980 -0.0110 -0.0631 Baa -0.0249 -3.343 -1.193 -1.115 0.0492 -0.1458 0.9881 5 C(13) Bbb 0.0003 0.042 0.015 0.014 0.5619 0.8220 0.0933 Bcc 0.0246 3.300 1.178 1.101 0.8258 -0.5506 -0.1223 Baa -0.0427 -5.727 -2.044 -1.910 0.0711 -0.4915 0.8680 6 C(13) Bbb -0.0233 -3.124 -1.115 -1.042 -0.4513 0.7602 0.4674 Bcc 0.0660 8.851 3.158 2.952 0.8895 0.4250 0.1677 Baa -0.0072 -3.845 -1.372 -1.283 -0.0311 -0.3174 0.9478 7 H(1) Bbb -0.0022 -1.189 -0.424 -0.397 0.9464 0.2956 0.1300 Bcc 0.0094 5.034 1.796 1.679 -0.3214 0.9010 0.2913 Baa -0.0053 -2.817 -1.005 -0.940 -0.5046 0.8126 -0.2914 8 H(1) Bbb -0.0032 -1.694 -0.605 -0.565 0.8632 0.4816 -0.1517 Bcc 0.0085 4.511 1.610 1.505 -0.0171 0.3281 0.9445 Baa -0.0166 -2.221 -0.792 -0.741 0.0417 -0.3248 0.9449 9 C(13) Bbb -0.0094 -1.267 -0.452 -0.423 0.7777 -0.5832 -0.2348 Bcc 0.0260 3.488 1.245 1.164 0.6273 0.7446 0.2283 Baa -0.0061 -3.254 -1.161 -1.086 -0.3214 0.2422 0.9154 10 H(1) Bbb -0.0035 -1.874 -0.669 -0.625 0.9457 0.0327 0.3234 Bcc 0.0096 5.128 1.830 1.711 0.0484 0.9697 -0.2395 Baa -0.0062 -3.296 -1.176 -1.099 0.7321 0.1379 -0.6671 11 H(1) Bbb -0.0031 -1.659 -0.592 -0.553 -0.5719 0.6565 -0.4919 Bcc 0.0093 4.954 1.768 1.653 0.3701 0.7416 0.5595 Baa -0.2971 -39.868 -14.226 -13.298 -0.0516 -0.3526 0.9344 12 C(13) Bbb -0.2966 -39.804 -14.203 -13.277 -0.5088 0.8144 0.2792 Bcc 0.5937 79.671 28.429 26.575 0.8593 0.4610 0.2214 Baa -0.0376 -20.049 -7.154 -6.687 -0.4437 0.6370 0.6304 13 H(1) Bbb -0.0023 -1.201 -0.429 -0.401 0.7935 0.6062 -0.0541 Bcc 0.0398 21.250 7.583 7.088 0.4165 -0.4762 0.7744 Baa -0.0384 -20.515 -7.320 -6.843 -0.3527 0.8710 -0.3421 14 H(1) Bbb -0.0023 -1.245 -0.444 -0.415 0.7360 0.4839 0.4734 Bcc 0.0408 21.759 7.764 7.258 -0.5779 0.0848 0.8117 Baa -0.1196 -63.787 -22.761 -21.277 0.1291 -0.5581 0.8197 15 H(1) Bbb -0.1057 -56.390 -20.121 -18.810 -0.2076 0.7931 0.5726 Bcc 0.2252 120.177 42.882 40.087 0.9697 0.2441 0.0135 Baa -0.0054 -0.723 -0.258 -0.241 0.0981 0.5536 0.8270 16 C(13) Bbb -0.0046 -0.616 -0.220 -0.205 0.9167 0.2732 -0.2916 Bcc 0.0100 1.339 0.478 0.447 -0.3873 0.7867 -0.4806 Baa -0.0057 -3.031 -1.081 -1.011 -0.2090 0.6485 0.7320 17 H(1) Bbb -0.0033 -1.772 -0.632 -0.591 0.9571 0.2893 0.0170 Bcc 0.0090 4.803 1.714 1.602 -0.2007 0.7041 -0.6811 Baa -0.0029 -1.555 -0.555 -0.519 0.0466 0.4306 0.9013 18 H(1) Bbb -0.0022 -1.159 -0.413 -0.387 0.8985 0.3762 -0.2261 Bcc 0.0051 2.713 0.968 0.905 -0.4364 0.8204 -0.3694 Baa -0.0047 -2.500 -0.892 -0.834 0.1338 0.8325 0.5375 19 H(1) Bbb -0.0040 -2.112 -0.754 -0.704 0.8105 0.2202 -0.5428 Bcc 0.0086 4.612 1.646 1.538 0.5702 -0.5083 0.6453 Baa -1.1483 83.089 29.648 27.715 -0.1779 0.7761 0.6050 20 O(17) Bbb -1.1431 82.711 29.513 27.589 0.1976 -0.5741 0.7946 Bcc 2.2913 -165.799 -59.161 -55.305 0.9640 0.2608 -0.0512 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies ----1646.5014 -14.7389 -0.0012 -0.0001 0.0005 3.9286 Low frequencies --- 10.5882 93.3625 202.7709 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 11.4716896 2.4580011 6.0718174 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 -- -1646.5013 93.3523 202.7683 Red. masses -- 1.0814 2.5761 1.1382 Frc consts -- 1.7273 0.0132 0.0276 IR Inten -- 809.6767 1.3119 0.0657 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.06 0.07 -0.07 -0.01 -0.02 -0.01 2 1 0.01 0.00 -0.01 -0.06 0.09 -0.19 -0.15 -0.03 -0.25 3 1 0.00 0.00 0.00 -0.16 0.14 0.00 0.00 0.21 0.11 4 1 -0.01 0.00 0.00 -0.02 0.03 -0.08 0.11 -0.24 0.07 5 6 0.00 0.00 -0.01 0.01 -0.02 0.04 0.00 -0.01 0.01 6 6 0.01 0.00 0.00 -0.01 -0.05 0.08 0.01 -0.03 0.02 7 1 -0.02 -0.01 -0.01 -0.03 -0.07 0.16 -0.01 -0.05 0.09 8 1 0.00 0.00 0.00 0.00 -0.12 0.04 0.07 -0.08 -0.01 9 6 0.01 0.01 0.01 -0.02 0.03 0.05 -0.03 0.02 -0.06 10 1 0.00 0.01 0.00 -0.04 0.20 0.17 -0.12 -0.05 -0.11 11 1 -0.01 0.03 -0.01 0.00 -0.11 0.12 -0.01 0.11 -0.14 12 6 -0.04 -0.03 -0.01 -0.04 0.09 -0.22 0.00 0.01 0.04 13 1 0.10 0.08 0.01 0.19 0.00 -0.39 -0.03 0.07 0.09 14 1 0.10 0.07 0.06 -0.24 0.23 -0.38 0.04 -0.04 0.07 15 1 0.97 0.14 -0.08 -0.05 0.02 -0.05 0.00 -0.01 0.03 16 6 0.00 0.00 0.00 0.15 -0.07 -0.01 0.03 0.04 0.03 17 1 0.00 0.00 0.00 0.19 -0.21 0.03 -0.06 -0.37 -0.14 18 1 0.00 0.00 0.00 0.26 -0.02 -0.10 0.48 0.19 0.05 19 1 0.00 0.00 0.00 0.12 -0.02 -0.02 -0.30 0.33 0.18 20 8 -0.06 0.00 0.01 -0.02 -0.05 0.14 0.00 -0.01 -0.02 4 5 6 A A A Frequencies -- 246.3646 280.3117 302.7008 Red. masses -- 1.1257 1.8132 2.0128 Frc consts -- 0.0403 0.0839 0.1087 IR Inten -- 0.3494 0.3247 1.6118 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.01 0.07 0.04 0.09 0.01 0.17 0.04 2 1 0.31 0.07 0.46 0.12 0.06 0.11 0.11 0.26 -0.18 3 1 -0.05 -0.41 -0.21 0.18 0.08 0.09 -0.01 0.40 0.17 4 1 -0.22 0.47 -0.16 -0.02 0.03 0.21 -0.06 0.10 0.21 5 6 0.00 -0.02 0.00 -0.01 0.00 -0.05 0.00 -0.04 -0.02 6 6 -0.01 -0.03 0.01 -0.04 0.02 -0.03 0.02 -0.15 0.05 7 1 -0.04 -0.05 0.05 -0.04 0.03 -0.11 -0.04 -0.22 0.31 8 1 0.03 -0.06 -0.01 -0.16 0.07 0.00 0.10 -0.37 -0.07 9 6 -0.04 0.03 -0.04 0.04 -0.01 0.16 -0.04 0.04 -0.01 10 1 -0.11 -0.02 -0.07 0.20 0.13 0.25 -0.16 0.01 -0.03 11 1 -0.03 0.10 -0.09 -0.02 -0.17 0.33 -0.05 0.14 -0.06 12 6 0.00 0.03 0.03 0.00 0.02 -0.02 0.04 0.06 0.05 13 1 -0.01 0.08 0.06 0.01 -0.11 -0.11 0.03 0.12 0.09 14 1 0.02 0.00 0.04 -0.01 0.13 -0.04 0.07 0.03 0.07 15 1 0.00 0.00 0.03 0.00 0.05 -0.07 0.02 0.01 0.04 16 6 0.04 -0.01 -0.01 -0.07 -0.08 -0.08 -0.03 -0.06 -0.02 17 1 0.02 -0.20 -0.05 -0.15 -0.43 -0.22 -0.01 0.14 0.03 18 1 0.23 0.05 -0.02 0.24 0.04 -0.17 -0.26 -0.14 -0.03 19 1 -0.08 0.10 0.05 -0.31 0.05 0.11 0.12 -0.22 -0.06 20 8 0.00 -0.02 -0.01 0.00 0.01 -0.08 0.00 -0.04 -0.10 7 8 9 A A A Frequencies -- 341.6232 393.5886 424.4059 Red. masses -- 2.2582 1.3751 1.7878 Frc consts -- 0.1553 0.1255 0.1897 IR Inten -- 0.3207 1.4765 1.4402 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.06 0.13 0.02 0.01 0.04 0.00 -0.07 0.03 2 1 0.00 -0.09 0.12 0.05 0.03 0.02 -0.16 -0.17 0.16 3 1 0.30 0.05 0.14 0.09 0.07 0.06 0.13 -0.16 -0.05 4 1 0.08 -0.20 0.29 -0.04 -0.02 0.14 0.08 -0.14 -0.01 5 6 0.00 0.00 0.00 -0.02 -0.05 -0.04 -0.03 0.12 0.00 6 6 -0.03 0.04 0.00 -0.05 0.01 -0.07 0.04 -0.03 0.08 7 1 -0.08 0.02 -0.04 -0.09 0.02 -0.20 0.11 -0.04 0.31 8 1 0.00 0.07 0.01 -0.09 0.12 -0.01 0.07 -0.24 -0.04 9 6 -0.06 0.04 -0.03 -0.02 0.00 0.01 0.01 -0.01 -0.01 10 1 -0.04 0.05 -0.02 0.02 -0.02 0.00 -0.10 -0.07 -0.05 11 1 -0.03 0.00 -0.04 -0.08 0.03 0.04 0.04 0.07 -0.10 12 6 -0.15 0.02 0.00 0.05 0.00 0.04 0.03 -0.03 0.04 13 1 -0.38 -0.03 0.08 0.55 0.16 -0.08 0.36 0.10 -0.03 14 1 0.05 -0.02 0.13 -0.37 -0.03 -0.24 -0.29 -0.09 -0.16 15 1 -0.10 0.04 -0.19 0.04 -0.14 0.43 -0.01 -0.05 0.32 16 6 0.20 -0.01 -0.03 0.04 0.07 0.01 0.00 -0.04 -0.11 17 1 0.34 0.03 0.19 0.08 0.15 0.08 0.03 -0.17 -0.07 18 1 0.11 -0.02 -0.14 0.06 0.06 0.15 -0.03 -0.02 -0.36 19 1 0.38 -0.07 -0.21 0.06 0.18 -0.12 0.06 -0.20 -0.02 20 8 -0.07 -0.02 -0.07 -0.03 -0.06 -0.02 -0.06 0.12 -0.01 10 11 12 A A A Frequencies -- 472.8496 490.1176 515.5305 Red. masses -- 2.9924 3.3156 2.6643 Frc consts -- 0.3942 0.4693 0.4172 IR Inten -- 4.7911 3.1448 1.3062 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 -0.01 -0.02 0.07 -0.02 -0.10 0.17 0.04 -0.09 2 1 0.13 -0.05 0.09 0.01 -0.06 -0.09 0.21 0.07 -0.15 3 1 0.40 -0.01 -0.07 -0.03 -0.10 -0.12 0.08 0.06 -0.07 4 1 0.10 -0.08 0.12 0.16 -0.01 -0.23 0.17 0.07 -0.12 5 6 0.03 0.03 -0.15 0.09 -0.02 0.00 0.14 0.02 0.02 6 6 -0.04 -0.10 -0.03 0.14 0.03 -0.01 -0.04 0.08 0.14 7 1 -0.04 -0.15 0.27 0.01 -0.05 0.13 -0.07 0.11 -0.10 8 1 -0.05 -0.40 -0.18 0.25 -0.07 -0.07 -0.15 0.24 0.23 9 6 -0.05 0.00 0.02 0.16 0.18 0.02 -0.15 -0.07 0.03 10 1 -0.03 0.04 0.05 0.27 0.26 0.08 -0.37 -0.19 -0.05 11 1 -0.08 -0.04 0.07 0.17 -0.01 0.14 0.02 0.05 -0.23 12 6 -0.06 0.00 0.00 -0.17 0.07 0.07 -0.14 -0.06 0.00 13 1 -0.17 -0.02 0.04 -0.08 0.15 0.09 0.15 -0.02 -0.10 14 1 0.03 -0.01 0.07 -0.38 -0.20 -0.03 -0.31 0.05 -0.13 15 1 -0.04 -0.02 -0.04 -0.14 -0.03 0.25 0.06 -0.15 0.06 16 6 -0.06 0.13 -0.14 -0.06 -0.04 0.04 -0.02 -0.03 0.03 17 1 -0.13 0.30 -0.22 -0.15 0.03 -0.10 -0.16 0.02 -0.16 18 1 -0.08 0.09 0.10 -0.09 -0.06 0.12 -0.12 -0.07 0.04 19 1 -0.12 0.23 -0.15 -0.12 -0.07 0.16 -0.08 -0.15 0.23 20 8 0.02 -0.03 0.23 -0.17 -0.13 -0.03 0.07 0.01 -0.06 13 14 15 A A A Frequencies -- 681.4376 739.0184 855.9276 Red. masses -- 2.7607 2.9381 1.3731 Frc consts -- 0.7553 0.9454 0.5927 IR Inten -- 20.3802 3.4460 9.9534 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.00 -0.04 -0.14 -0.03 0.08 0.01 0.00 -0.02 2 1 -0.04 -0.06 0.02 -0.03 0.03 0.06 0.04 0.01 -0.01 3 1 0.15 -0.05 -0.08 -0.13 0.05 0.12 0.07 0.02 -0.02 4 1 0.14 -0.07 -0.05 -0.28 0.00 0.21 -0.03 0.00 0.03 5 6 0.02 0.02 0.00 -0.02 -0.07 -0.03 -0.03 -0.02 -0.04 6 6 0.02 0.01 0.08 0.09 0.08 0.17 0.00 -0.03 -0.06 7 1 0.07 0.09 -0.22 0.09 0.11 0.03 -0.05 -0.05 -0.01 8 1 -0.14 0.25 0.21 0.03 0.19 0.23 -0.08 -0.09 -0.09 9 6 -0.01 -0.04 0.04 0.09 0.03 0.04 0.08 0.03 0.07 10 1 -0.29 -0.19 -0.06 -0.21 -0.15 -0.08 -0.13 -0.36 -0.20 11 1 0.04 0.24 -0.19 0.33 0.19 -0.31 0.06 0.47 -0.22 12 6 0.22 0.07 -0.03 -0.07 -0.01 0.00 -0.02 0.00 0.04 13 1 0.00 -0.12 -0.05 -0.05 -0.11 -0.07 -0.07 -0.43 -0.24 14 1 0.44 0.30 0.10 -0.15 -0.01 -0.05 -0.25 0.17 -0.13 15 1 -0.18 0.05 -0.12 0.04 0.02 -0.05 -0.02 0.20 -0.14 16 6 -0.01 0.03 -0.04 -0.04 0.09 -0.20 0.01 -0.05 0.06 17 1 -0.06 0.05 -0.12 -0.05 0.17 -0.22 0.05 -0.01 0.13 18 1 -0.07 0.01 -0.06 -0.03 0.08 -0.10 0.06 -0.05 0.16 19 1 -0.01 -0.05 0.04 -0.05 0.18 -0.28 0.01 0.05 -0.05 20 8 -0.23 -0.10 0.02 0.09 -0.12 -0.02 -0.01 0.06 0.02 16 17 18 A A A Frequencies -- 886.5458 910.9146 937.6646 Red. masses -- 2.2572 1.8248 1.4745 Frc consts -- 1.0452 0.8921 0.7638 IR Inten -- 0.4574 5.9956 0.4057 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 -0.07 -0.04 0.04 0.04 -0.11 0.05 0.00 2 1 0.19 0.05 -0.02 -0.28 -0.09 0.13 -0.30 -0.10 0.31 3 1 0.24 0.09 -0.06 -0.04 -0.09 -0.03 0.32 -0.03 -0.12 4 1 -0.14 0.00 0.15 0.14 -0.04 -0.10 -0.12 -0.15 0.21 5 6 -0.08 -0.01 -0.06 0.02 0.10 0.03 0.06 0.03 -0.08 6 6 -0.10 0.20 0.11 0.04 0.10 -0.09 -0.02 -0.01 0.01 7 1 -0.14 0.10 0.61 0.11 0.05 0.34 -0.03 -0.01 -0.05 8 1 0.04 -0.24 -0.12 0.20 -0.23 -0.27 -0.11 0.00 0.02 9 6 0.03 0.05 -0.04 -0.08 -0.04 0.02 0.01 0.01 0.00 10 1 0.17 0.06 -0.03 0.14 -0.19 -0.08 -0.06 0.04 0.02 11 1 0.14 -0.09 -0.05 -0.12 -0.01 0.04 0.04 0.00 -0.02 12 6 0.09 -0.10 -0.04 -0.03 0.00 0.05 0.00 -0.01 -0.02 13 1 0.06 -0.06 0.00 0.17 -0.17 -0.16 -0.04 0.05 0.04 14 1 0.15 -0.15 0.00 0.04 0.53 0.02 0.02 -0.11 0.01 15 1 0.00 -0.05 -0.01 0.02 -0.10 -0.13 0.01 -0.02 0.03 16 6 -0.02 -0.07 0.05 0.01 0.01 0.01 0.10 -0.06 0.03 17 1 0.08 0.00 0.20 -0.02 0.00 -0.03 -0.18 0.21 -0.37 18 1 0.10 -0.06 0.24 -0.02 0.01 -0.04 -0.09 -0.17 0.38 19 1 -0.02 0.13 -0.15 0.00 -0.04 0.07 -0.12 -0.07 0.34 20 8 -0.02 -0.03 -0.01 0.04 -0.13 -0.03 0.00 0.01 -0.01 19 20 21 A A A Frequencies -- 940.3456 978.5280 1017.0946 Red. masses -- 1.9825 1.8406 1.3042 Frc consts -- 1.0328 1.0384 0.7949 IR Inten -- 3.0089 11.7144 0.6874 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.05 0.02 0.09 -0.05 0.03 0.05 0.09 2 1 -0.13 -0.03 0.01 -0.28 -0.11 0.21 -0.30 -0.08 -0.01 3 1 -0.18 -0.07 0.04 0.35 -0.06 -0.20 -0.31 -0.17 0.03 4 1 0.17 0.02 -0.15 0.17 -0.12 -0.02 0.39 0.02 -0.33 5 6 0.06 0.05 0.07 -0.12 0.10 -0.01 0.04 -0.01 0.00 6 6 -0.15 -0.03 -0.01 0.00 -0.06 0.01 0.00 0.01 0.00 7 1 -0.46 -0.14 0.02 0.17 0.04 -0.16 -0.05 -0.01 0.02 8 1 -0.08 -0.04 -0.02 -0.27 0.05 0.08 -0.15 -0.06 -0.03 9 6 0.05 0.13 0.00 0.05 0.00 0.02 -0.01 0.01 0.02 10 1 0.05 0.03 -0.07 -0.21 0.05 0.06 -0.13 0.04 0.05 11 1 -0.06 0.26 0.02 0.14 0.06 -0.11 0.07 0.00 -0.06 12 6 0.07 -0.11 -0.03 -0.03 0.02 -0.03 0.01 -0.02 -0.03 13 1 -0.10 -0.27 -0.07 -0.06 0.20 0.11 -0.02 0.07 0.05 14 1 -0.06 -0.36 -0.09 -0.02 -0.23 0.01 0.06 -0.11 0.02 15 1 0.06 0.03 -0.06 0.10 0.00 0.04 -0.01 -0.03 0.04 16 6 0.02 0.09 -0.02 -0.06 0.00 0.07 -0.02 -0.08 -0.06 17 1 -0.06 -0.06 -0.15 0.14 -0.21 0.36 0.05 0.17 0.06 18 1 -0.11 0.09 -0.33 0.07 0.08 -0.16 0.14 -0.09 0.37 19 1 0.04 -0.19 0.22 0.08 0.00 -0.12 -0.08 0.28 -0.33 20 8 0.02 -0.06 -0.01 0.08 -0.10 -0.01 -0.01 0.03 -0.01 22 23 24 A A A Frequencies -- 1056.9901 1081.6182 1109.3421 Red. masses -- 1.4710 1.4955 1.8095 Frc consts -- 0.9683 1.0309 1.3120 IR Inten -- 0.9365 2.3246 1.9926 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.03 0.02 0.08 -0.04 -0.03 0.00 -0.02 2 1 0.02 0.01 -0.06 -0.23 -0.08 0.18 -0.02 -0.01 0.06 3 1 -0.13 -0.01 0.06 0.27 -0.08 -0.17 0.10 0.02 -0.04 4 1 0.02 0.04 -0.04 0.17 -0.12 -0.03 -0.08 -0.03 0.08 5 6 0.02 0.01 -0.02 -0.04 -0.07 0.05 0.02 -0.01 -0.02 6 6 -0.10 -0.01 0.00 -0.03 -0.05 0.08 0.09 -0.03 -0.04 7 1 -0.29 -0.09 0.04 -0.34 -0.13 -0.11 -0.30 -0.15 -0.17 8 1 -0.28 -0.14 -0.06 0.31 0.22 0.20 0.11 0.07 0.01 9 6 0.12 -0.07 -0.02 0.02 0.00 -0.09 -0.04 0.14 0.07 10 1 0.09 -0.19 -0.11 0.37 -0.03 -0.12 -0.18 0.16 0.08 11 1 0.48 -0.23 -0.28 -0.02 -0.20 0.08 0.16 0.05 -0.09 12 6 -0.06 0.07 0.00 -0.01 0.01 0.06 -0.04 -0.17 -0.04 13 1 0.13 0.28 0.06 0.10 -0.16 -0.11 0.30 0.06 -0.03 14 1 0.17 0.34 0.12 -0.09 0.27 -0.02 0.41 0.37 0.19 15 1 -0.07 -0.11 0.06 0.00 0.11 -0.14 -0.18 -0.33 0.11 16 6 0.01 0.02 0.02 -0.02 -0.01 -0.04 -0.03 0.00 0.02 17 1 -0.01 -0.05 -0.01 0.01 0.04 0.00 0.05 -0.08 0.13 18 1 -0.03 0.02 -0.09 0.02 0.00 0.03 0.03 0.04 -0.06 19 1 0.03 -0.08 0.10 -0.03 0.09 -0.12 0.04 0.01 -0.08 20 8 -0.01 0.01 0.01 0.01 0.03 0.00 0.00 0.04 0.01 25 26 27 A A A Frequencies -- 1186.3636 1213.9468 1221.7894 Red. masses -- 2.2164 1.5769 1.9890 Frc consts -- 1.8379 1.3692 1.7493 IR Inten -- 17.8366 15.8330 4.9354 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.05 -0.02 0.01 0.02 -0.04 -0.06 -0.04 -0.01 2 1 0.26 0.07 -0.13 0.01 0.00 0.06 0.06 0.01 0.08 3 1 -0.03 0.11 0.08 0.17 0.00 -0.08 0.01 0.10 0.05 4 1 -0.06 0.09 -0.02 0.03 -0.06 0.02 -0.23 0.00 0.17 5 6 -0.13 0.15 0.14 -0.03 -0.06 0.11 0.20 0.13 -0.02 6 6 -0.06 -0.08 0.00 -0.02 0.03 -0.05 -0.04 -0.04 0.06 7 1 0.27 0.06 -0.06 -0.14 -0.05 0.13 -0.02 -0.01 -0.08 8 1 -0.09 0.09 0.10 0.34 0.04 -0.06 -0.14 0.03 0.10 9 6 0.09 0.04 -0.03 0.02 -0.06 0.09 0.04 -0.02 -0.07 10 1 0.07 0.02 -0.05 0.04 -0.32 -0.09 0.23 -0.06 -0.10 11 1 -0.19 0.24 0.11 -0.10 0.24 0.01 -0.33 0.18 0.18 12 6 -0.06 -0.06 0.00 -0.03 0.05 -0.11 -0.01 0.03 -0.01 13 1 0.28 0.17 0.00 -0.27 0.09 0.05 -0.19 -0.18 -0.07 14 1 0.15 0.22 0.10 0.21 -0.10 0.08 0.05 0.14 0.03 15 1 -0.09 -0.05 -0.15 0.09 -0.18 0.59 0.06 -0.24 0.31 16 6 0.06 -0.06 -0.07 0.01 0.01 -0.04 -0.09 -0.05 0.00 17 1 -0.07 0.29 -0.23 -0.04 0.07 -0.10 0.13 -0.01 0.32 18 1 -0.02 -0.14 0.33 -0.04 -0.01 -0.01 0.22 0.05 0.06 19 1 -0.18 0.16 0.03 -0.04 0.05 -0.02 0.03 0.11 -0.29 20 8 0.02 -0.03 -0.02 0.01 0.02 -0.02 -0.01 -0.02 -0.01 28 29 30 A A A Frequencies -- 1243.2506 1257.3788 1302.1189 Red. masses -- 1.4842 1.4306 1.6365 Frc consts -- 1.3516 1.3326 1.6348 IR Inten -- 5.9472 0.6652 22.6482 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.01 0.05 0.00 -0.03 -0.03 -0.02 0.04 -0.04 2 1 -0.07 -0.01 -0.12 0.13 0.03 -0.01 0.02 0.01 0.13 3 1 -0.18 -0.09 0.03 0.04 0.10 0.04 0.18 -0.03 -0.11 4 1 0.14 0.07 -0.15 -0.11 0.03 0.05 0.06 -0.16 0.07 5 6 -0.10 -0.02 -0.12 -0.03 0.09 0.09 0.06 -0.13 0.13 6 6 0.00 -0.02 0.06 0.03 -0.02 -0.05 -0.05 0.02 -0.03 7 1 0.26 0.09 -0.04 -0.20 -0.10 -0.09 0.45 0.17 0.10 8 1 -0.07 0.07 0.11 -0.05 -0.02 -0.05 -0.47 -0.23 -0.13 9 6 0.00 0.04 -0.05 -0.07 0.02 0.00 0.05 0.02 -0.06 10 1 0.14 0.10 -0.02 -0.07 0.14 0.09 -0.23 0.28 0.12 11 1 -0.05 0.00 0.03 0.46 -0.42 -0.25 0.01 -0.02 0.01 12 6 -0.01 -0.01 -0.01 0.06 0.04 0.04 -0.01 -0.02 0.03 13 1 -0.21 -0.38 -0.15 -0.25 -0.37 -0.10 -0.02 -0.20 -0.08 14 1 0.13 0.25 0.07 -0.12 -0.01 -0.07 0.02 0.21 0.03 15 1 0.09 -0.17 0.56 0.16 0.00 0.26 0.03 -0.08 0.10 16 6 0.04 0.02 0.03 0.01 -0.03 -0.03 -0.01 0.02 -0.01 17 1 -0.02 -0.09 -0.06 0.00 0.12 -0.03 -0.06 0.02 -0.10 18 1 -0.11 -0.04 0.03 0.02 -0.04 0.11 -0.02 0.05 -0.16 19 1 0.01 -0.11 0.20 -0.07 0.10 -0.04 0.03 0.05 -0.11 20 8 0.02 0.00 0.00 0.01 -0.02 -0.01 -0.01 0.03 -0.01 31 32 33 A A A Frequencies -- 1352.1140 1376.0143 1399.7057 Red. masses -- 1.4601 1.2941 1.2726 Frc consts -- 1.5727 1.4436 1.4690 IR Inten -- 9.8508 0.1747 13.9349 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.01 -0.02 -0.01 0.02 -0.10 -0.01 0.07 2 1 0.04 0.03 0.01 0.03 0.03 -0.05 0.34 0.25 -0.28 3 1 0.06 -0.01 -0.01 0.06 0.01 0.01 0.45 -0.08 -0.09 4 1 0.06 -0.04 -0.04 0.04 0.04 -0.09 0.28 -0.04 -0.35 5 6 0.06 -0.01 -0.01 0.02 0.03 -0.03 0.00 0.02 -0.03 6 6 -0.12 -0.07 -0.02 -0.09 0.00 -0.03 0.01 0.00 0.01 7 1 0.61 0.18 0.04 0.01 0.02 0.10 -0.06 -0.02 -0.03 8 1 0.34 0.16 0.06 0.59 0.19 0.02 -0.01 0.00 0.01 9 6 -0.06 0.09 0.06 0.09 -0.06 -0.02 0.00 0.00 0.00 10 1 0.28 -0.22 -0.16 -0.56 0.35 0.28 0.02 -0.04 -0.03 11 1 0.36 -0.16 -0.19 0.02 0.02 0.00 -0.02 -0.02 0.03 12 6 0.01 0.00 -0.01 0.00 0.00 0.03 0.00 0.00 0.00 13 1 0.07 0.02 -0.02 -0.04 -0.08 -0.01 0.00 0.00 0.00 14 1 0.04 -0.13 0.02 -0.04 0.13 0.00 0.00 -0.01 0.00 15 1 0.01 -0.08 -0.08 0.01 -0.02 0.01 -0.01 -0.01 0.00 16 6 -0.02 0.00 -0.01 -0.01 0.00 -0.01 0.01 -0.04 0.08 17 1 0.03 -0.01 0.07 0.04 -0.03 0.07 -0.17 0.16 -0.20 18 1 0.07 0.03 0.04 0.04 0.00 0.08 0.00 0.02 -0.32 19 1 0.02 -0.05 -0.01 0.02 -0.06 0.02 0.02 0.22 -0.21 20 8 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 34 35 36 A A A Frequencies -- 1418.9616 1462.9644 1476.9173 Red. masses -- 1.2489 1.1071 1.0616 Frc consts -- 1.4815 1.3961 1.3643 IR Inten -- 9.2354 1.1134 0.1200 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.00 -0.03 0.01 0.00 0.00 -0.02 -0.01 -0.02 2 1 -0.26 -0.17 0.14 -0.03 0.00 -0.05 0.21 0.02 0.38 3 1 -0.29 0.07 0.08 -0.01 -0.05 -0.03 -0.11 0.26 0.14 4 1 -0.21 0.10 0.19 -0.03 0.00 0.04 0.21 -0.17 -0.13 5 6 0.00 0.01 -0.03 0.00 -0.01 0.00 0.00 0.00 -0.01 6 6 -0.03 -0.01 0.00 0.00 -0.01 -0.02 -0.02 0.01 0.04 7 1 0.07 0.03 -0.04 0.03 -0.03 0.15 0.01 0.08 -0.33 8 1 0.18 0.02 0.00 -0.05 0.14 0.08 0.16 -0.28 -0.13 9 6 0.01 0.00 0.00 -0.01 0.00 0.01 -0.01 -0.01 0.01 10 1 -0.07 -0.01 0.00 0.18 0.10 0.07 0.11 0.08 0.07 11 1 0.03 -0.05 0.02 0.04 0.16 -0.14 0.02 0.12 -0.10 12 6 0.00 0.00 0.00 0.06 -0.07 -0.01 0.01 -0.01 0.00 13 1 0.02 -0.02 -0.02 -0.40 0.27 0.42 -0.06 0.05 0.06 14 1 0.02 -0.01 0.02 -0.32 0.44 -0.32 -0.05 0.06 -0.05 15 1 0.01 0.00 0.01 0.04 -0.08 -0.03 0.00 -0.04 -0.02 16 6 0.02 -0.06 0.10 0.00 -0.01 0.00 0.03 0.01 0.00 17 1 -0.23 0.21 -0.28 0.00 0.09 0.00 0.09 -0.22 0.09 18 1 -0.04 0.02 -0.48 0.04 0.02 -0.07 -0.38 -0.13 -0.02 19 1 0.02 0.34 -0.31 -0.03 0.01 0.03 -0.17 0.25 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1483.5308 1495.3311 1497.5808 Red. masses -- 1.0625 1.0698 1.0568 Frc consts -- 1.3777 1.4094 1.3965 IR Inten -- 1.3886 2.8525 6.7576 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.02 0.00 0.02 0.00 -0.02 0.02 -0.03 2 1 -0.06 0.04 -0.29 0.06 0.06 -0.10 0.32 0.08 0.37 3 1 0.00 -0.31 -0.16 -0.10 -0.21 -0.10 -0.30 0.07 0.07 4 1 -0.10 -0.03 0.19 0.00 -0.15 0.17 0.26 -0.38 0.04 5 6 0.00 0.00 0.01 0.02 0.01 -0.01 -0.02 0.00 -0.03 6 6 -0.01 0.02 0.03 0.01 -0.02 -0.04 0.01 -0.01 -0.01 7 1 0.01 0.07 -0.31 -0.02 -0.10 0.39 -0.04 -0.05 0.17 8 1 0.13 -0.27 -0.14 -0.13 0.34 0.16 -0.05 0.16 0.08 9 6 -0.01 -0.03 0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 10 1 0.17 0.19 0.14 0.02 0.04 0.03 0.01 0.04 0.03 11 1 0.04 0.21 -0.19 0.00 0.03 -0.04 0.00 0.03 -0.03 12 6 -0.01 0.01 0.00 -0.01 0.03 0.01 -0.01 0.00 0.00 13 1 0.06 -0.04 -0.06 0.07 -0.07 -0.09 0.05 -0.03 -0.05 14 1 0.04 -0.06 0.04 0.03 -0.11 0.05 0.04 -0.04 0.04 15 1 -0.01 -0.03 -0.01 0.01 -0.14 -0.08 -0.01 0.07 0.04 16 6 0.00 -0.03 -0.02 0.04 -0.01 -0.01 -0.02 -0.03 0.01 17 1 0.13 0.33 0.21 0.15 -0.14 0.17 -0.01 0.38 0.04 18 1 0.11 0.05 -0.20 -0.42 -0.14 -0.12 0.34 0.13 -0.15 19 1 -0.23 0.03 0.25 -0.27 0.34 0.06 -0.02 -0.16 0.16 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1504.8083 1518.5855 1540.9309 Red. masses -- 1.0839 1.0598 1.0898 Frc consts -- 1.4461 1.4399 1.5246 IR Inten -- 6.5981 9.8490 26.9772 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.00 0.00 -0.03 0.00 -0.01 0.00 0.00 2 1 -0.15 -0.11 0.11 -0.16 -0.10 0.08 0.00 0.01 -0.04 3 1 0.19 0.31 0.14 0.20 0.28 0.13 0.01 -0.03 -0.02 4 1 -0.04 0.28 -0.26 -0.04 0.27 -0.25 -0.03 0.00 0.03 5 6 0.00 -0.02 0.00 0.01 -0.03 -0.01 0.04 0.01 0.00 6 6 0.01 -0.01 -0.02 0.00 0.00 0.00 -0.01 -0.01 -0.01 7 1 -0.01 -0.05 0.18 0.04 0.01 0.06 0.04 -0.01 0.07 8 1 -0.09 0.14 0.07 -0.07 0.03 0.02 -0.01 0.05 0.02 9 6 -0.03 -0.06 0.00 0.01 0.03 -0.01 -0.02 -0.02 0.00 10 1 0.34 0.31 0.23 -0.18 -0.17 -0.13 0.09 0.08 0.05 11 1 0.05 0.34 -0.33 -0.04 -0.19 0.18 0.03 0.04 -0.10 12 6 -0.02 0.03 0.01 0.00 -0.01 0.00 -0.02 -0.05 -0.02 13 1 0.12 -0.07 -0.12 -0.03 0.02 0.03 0.07 0.06 0.02 14 1 0.07 -0.14 0.08 -0.01 0.05 -0.02 0.11 0.10 0.06 15 1 0.00 -0.10 -0.06 -0.01 0.08 0.04 -0.15 0.87 0.34 16 6 0.00 0.00 0.01 0.01 -0.02 -0.03 0.00 0.00 0.00 17 1 -0.04 0.02 -0.05 0.21 0.29 0.31 0.02 -0.07 0.02 18 1 0.05 0.02 -0.02 -0.01 0.01 -0.24 -0.08 -0.03 0.00 19 1 0.04 -0.04 -0.02 -0.33 0.10 0.32 -0.02 0.06 -0.04 20 8 0.00 0.01 0.00 0.00 0.00 0.00 0.01 -0.02 -0.01 43 44 45 A A A Frequencies -- 3039.9275 3046.6508 3050.5727 Red. masses -- 1.0653 1.0377 1.0432 Frc consts -- 5.8000 5.6751 5.7197 IR Inten -- 15.4666 25.0365 19.0641 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.03 0.00 -0.02 2 1 -0.02 0.04 0.01 0.08 -0.17 -0.03 -0.21 0.48 0.09 3 1 0.01 -0.02 0.03 -0.03 0.07 -0.13 0.09 -0.21 0.38 4 1 -0.02 -0.01 -0.01 0.10 0.08 0.08 -0.28 -0.24 -0.24 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.01 0.01 0.02 0.00 0.00 0.02 -0.01 0.01 0.03 7 1 0.08 -0.23 -0.03 0.05 -0.15 -0.02 0.10 -0.27 -0.04 8 1 -0.02 0.14 -0.25 -0.01 0.10 -0.19 -0.03 0.20 -0.37 9 6 -0.05 -0.04 -0.02 0.00 0.01 0.00 0.01 0.01 0.00 10 1 -0.02 0.16 -0.26 0.00 -0.05 0.07 0.01 -0.08 0.12 11 1 0.56 0.36 0.56 -0.02 -0.01 -0.02 -0.14 -0.09 -0.14 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.01 0.03 -0.04 0.00 0.00 0.00 0.00 -0.01 0.01 14 1 -0.02 0.00 0.03 0.00 0.00 -0.01 0.01 0.00 -0.02 15 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.01 -0.03 0.03 0.00 0.00 0.00 17 1 -0.03 0.00 0.02 0.40 0.01 -0.25 0.04 0.00 -0.03 18 1 0.00 -0.01 0.00 -0.21 0.58 0.10 -0.02 0.05 0.01 19 1 0.01 0.01 0.01 -0.33 -0.25 -0.24 -0.03 -0.02 -0.02 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 3055.1660 3091.9902 3098.2218 Red. masses -- 1.0511 1.0946 1.0592 Frc consts -- 5.7802 6.1659 5.9902 IR Inten -- 31.7609 8.2422 14.2331 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 1 -0.13 0.30 0.06 0.01 -0.01 0.00 0.00 0.00 0.00 3 1 0.05 -0.12 0.23 0.00 -0.01 0.02 0.00 -0.01 0.01 4 1 -0.18 -0.15 -0.15 -0.01 -0.01 -0.01 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.01 -0.01 -0.05 0.02 -0.05 0.01 0.01 -0.02 0.00 7 1 -0.13 0.36 0.05 -0.18 0.50 0.09 -0.07 0.20 0.03 8 1 0.04 -0.28 0.53 -0.01 0.12 -0.24 -0.01 0.05 -0.09 9 6 -0.01 -0.02 0.00 -0.02 0.02 -0.06 -0.01 0.00 -0.02 10 1 -0.01 0.09 -0.14 0.02 -0.38 0.55 0.00 -0.07 0.10 11 1 0.15 0.09 0.14 0.18 0.12 0.16 0.09 0.06 0.09 12 6 0.00 0.00 0.00 0.01 -0.01 0.01 -0.05 0.04 0.00 13 1 -0.01 0.01 -0.02 -0.10 0.15 -0.22 0.24 -0.37 0.55 14 1 -0.01 0.00 0.02 -0.07 0.01 0.11 0.34 -0.06 -0.53 15 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 16 6 0.00 -0.01 0.02 -0.01 0.01 0.00 0.00 0.00 0.00 17 1 0.17 0.01 -0.11 0.07 0.00 -0.05 0.03 0.00 -0.02 18 1 -0.09 0.24 0.04 0.03 -0.08 -0.01 0.01 -0.02 0.00 19 1 -0.14 -0.11 -0.10 0.00 0.01 0.01 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 49 50 51 A A A Frequencies -- 3107.9911 3123.7548 3131.0007 Red. masses -- 1.1010 1.1014 1.1018 Frc consts -- 6.2662 6.3322 6.3640 IR Inten -- 37.3091 12.3402 24.2678 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 -0.03 -0.01 0.00 -0.07 -0.01 2 1 0.02 -0.05 -0.01 -0.10 0.22 0.04 -0.24 0.54 0.11 3 1 0.01 -0.03 0.06 -0.02 0.04 -0.09 -0.04 0.09 -0.20 4 1 -0.01 0.00 0.00 0.15 0.12 0.12 0.33 0.26 0.27 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.02 -0.06 0.03 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.20 0.53 0.09 0.01 -0.04 -0.01 -0.02 0.05 0.01 8 1 -0.02 0.22 -0.43 0.00 -0.01 0.01 0.00 0.01 -0.02 9 6 0.01 -0.02 0.05 0.00 0.00 0.01 0.00 0.00 0.00 10 1 -0.01 0.34 -0.49 0.00 0.04 -0.06 0.00 -0.04 0.05 11 1 -0.13 -0.09 -0.12 -0.01 -0.01 -0.01 0.01 0.01 0.01 12 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 14 1 -0.06 0.01 0.10 -0.01 0.00 0.01 0.01 0.00 -0.01 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.01 0.00 0.00 -0.02 0.07 0.05 0.05 -0.01 -0.02 17 1 -0.05 0.00 0.03 0.34 0.03 -0.21 -0.40 -0.02 0.27 18 1 -0.01 0.03 0.00 0.22 -0.63 -0.10 -0.07 0.23 0.03 19 1 -0.06 -0.05 -0.05 -0.36 -0.25 -0.25 -0.11 -0.09 -0.09 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3132.8293 3140.7397 3179.2964 Red. masses -- 1.1020 1.1033 1.1105 Frc consts -- 6.3727 6.4122 6.6134 IR Inten -- 29.6089 25.8597 14.8812 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 0.00 -0.05 0.01 -0.08 0.00 0.00 0.00 2 1 0.14 -0.32 -0.07 0.04 -0.11 -0.04 0.00 0.00 0.00 3 1 0.04 -0.11 0.21 0.13 -0.36 0.66 0.00 0.00 0.00 4 1 -0.13 -0.10 -0.11 0.39 0.34 0.31 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.02 -0.05 -0.01 0.01 -0.03 -0.01 0.00 0.01 0.00 8 1 0.00 -0.02 0.05 0.00 -0.02 0.04 0.00 0.01 -0.01 9 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 10 1 0.00 -0.06 0.09 0.00 -0.01 0.01 0.00 0.07 -0.09 11 1 0.02 0.01 0.02 0.00 0.00 0.00 -0.03 -0.02 -0.03 12 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.02 0.09 13 1 0.00 0.00 0.00 0.00 0.00 -0.01 -0.24 0.34 -0.49 14 1 0.02 0.00 -0.02 0.00 0.00 0.00 0.42 -0.08 -0.62 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 16 6 0.07 0.03 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 17 1 -0.47 -0.01 0.32 0.07 0.00 -0.04 0.01 0.00 -0.01 18 1 0.04 -0.07 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 19 1 -0.45 -0.34 -0.34 0.07 0.05 0.06 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 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 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 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 8 and mass 15.99491 Molecular mass: 101.09664 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 455.27092 932.69667 965.26658 X 0.99986 -0.01650 -0.00366 Y 0.01569 0.98673 -0.16159 Z 0.00628 0.16151 0.98685 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.19025 0.09286 0.08973 Rotational constants (GHZ): 3.96410 1.93497 1.86968 1 imaginary frequencies ignored. Zero-point vibrational energy 461217.1 (Joules/Mol) 110.23353 (Kcal/Mol) Warning -- explicit consideration of 11 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 134.31 291.74 354.46 403.31 435.52 (Kelvin) 491.52 566.29 610.62 680.32 705.17 741.73 980.44 1063.28 1231.49 1275.54 1310.60 1349.09 1352.95 1407.88 1463.37 1520.77 1556.21 1596.09 1706.91 1746.60 1757.88 1788.76 1809.09 1873.46 1945.39 1979.78 2013.86 2041.57 2104.88 2124.95 2134.47 2151.45 2154.68 2165.08 2184.90 2217.05 4373.77 4383.45 4389.09 4395.70 4448.68 4457.64 4471.70 4494.38 4504.81 4507.44 4518.82 4574.29 Zero-point correction= 0.175668 (Hartree/Particle) Thermal correction to Energy= 0.183618 Thermal correction to Enthalpy= 0.184562 Thermal correction to Gibbs Free Energy= 0.143615 Sum of electronic and zero-point Energies= -311.456813 Sum of electronic and thermal Energies= -311.448863 Sum of electronic and thermal Enthalpies= -311.447919 Sum of electronic and thermal Free Energies= -311.488866 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 115.222 31.072 86.179 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 39.751 Rotational 0.889 2.981 27.507 Vibrational 113.445 25.111 17.544 Vibration 1 0.602 1.954 3.589 Vibration 2 0.639 1.836 2.108 Vibration 3 0.661 1.769 1.756 Vibration 4 0.680 1.710 1.532 Vibration 5 0.694 1.669 1.402 Vibration 6 0.721 1.592 1.205 Vibration 7 0.761 1.484 0.987 Vibration 8 0.786 1.417 0.877 Vibration 9 0.830 1.310 0.730 Vibration 10 0.846 1.272 0.683 Vibration 11 0.871 1.216 0.620 Q Log10(Q) Ln(Q) Total Bot 0.874179D-66 -66.058400 -152.105086 Total V=0 0.553656D+15 14.743240 33.947565 Vib (Bot) 0.477348D-79 -79.321165 -182.643733 Vib (Bot) 1 0.220116D+01 0.342651 0.788983 Vib (Bot) 2 0.982319D+00 -0.007748 -0.017839 Vib (Bot) 3 0.793563D+00 -0.100419 -0.231222 Vib (Bot) 4 0.685773D+00 -0.163820 -0.377209 Vib (Bot) 5 0.627308D+00 -0.202519 -0.466317 Vib (Bot) 6 0.542979D+00 -0.265217 -0.610685 Vib (Bot) 7 0.454964D+00 -0.342023 -0.787536 Vib (Bot) 8 0.412333D+00 -0.384752 -0.885924 Vib (Bot) 9 0.355861D+00 -0.448719 -1.033215 Vib (Bot) 10 0.338264D+00 -0.470745 -1.083930 Vib (Bot) 11 0.314384D+00 -0.502540 -1.157141 Vib (V=0) 0.302325D+02 1.480475 3.408919 Vib (V=0) 1 0.275723D+01 0.440473 1.014227 Vib (V=0) 2 0.160225D+01 0.204730 0.471407 Vib (V=0) 3 0.143795D+01 0.157742 0.363215 Vib (V=0) 4 0.134870D+01 0.129914 0.299138 Vib (V=0) 5 0.130219D+01 0.114676 0.264051 Vib (V=0) 6 0.123812D+01 0.092764 0.213597 Vib (V=0) 7 0.117601D+01 0.070412 0.162129 Vib (V=0) 8 0.114809D+01 0.059975 0.138098 Vib (V=0) 9 0.111371D+01 0.046771 0.107695 Vib (V=0) 10 0.110367D+01 0.042841 0.098645 Vib (V=0) 11 0.109062D+01 0.037675 0.086750 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.399540D+08 7.601560 17.503239 Rotational 0.229179D+06 5.360175 12.342260 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003219 -0.000002126 -0.000000583 2 1 -0.000004419 0.000001287 0.000006242 3 1 -0.000000035 0.000000733 0.000000312 4 1 -0.000000370 -0.000000833 -0.000000119 5 6 -0.000014116 0.000013818 0.000011967 6 6 -0.000001848 0.000018025 0.000004359 7 1 0.000000773 0.000001303 0.000003076 8 1 0.000002091 -0.000002356 -0.000003200 9 6 0.000000490 0.000001861 -0.000005478 10 1 -0.000000614 -0.000001082 0.000001801 11 1 0.000002989 -0.000001824 0.000002524 12 6 -0.000057107 -0.000024808 -0.000005440 13 1 0.000006646 0.000003473 -0.000000028 14 1 0.000002052 -0.000001557 -0.000001290 15 1 0.000021840 0.000016804 0.000010548 16 6 -0.000002816 -0.000002243 -0.000006992 17 1 0.000003499 0.000001738 0.000003321 18 1 0.000004745 -0.000001154 0.000002476 19 1 -0.000004170 0.000002336 0.000000917 20 8 0.000043589 -0.000023393 -0.000024413 ------------------------------------------------------------------- Cartesian Forces: Max 0.000057107 RMS 0.000012297 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000046692 RMS 0.000006866 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 --- -0.05828 0.00119 0.00197 0.00271 0.00311 Eigenvalues --- 0.00661 0.01805 0.02790 0.03509 0.03794 Eigenvalues --- 0.03935 0.04141 0.04391 0.04467 0.04528 Eigenvalues --- 0.04618 0.04892 0.05418 0.05734 0.06431 Eigenvalues --- 0.06787 0.07014 0.07861 0.08658 0.09227 Eigenvalues --- 0.10282 0.11941 0.12145 0.12413 0.14149 Eigenvalues --- 0.14305 0.14725 0.15743 0.17190 0.17740 Eigenvalues --- 0.19790 0.25269 0.26494 0.27036 0.27495 Eigenvalues --- 0.29000 0.32973 0.33364 0.33809 0.33853 Eigenvalues --- 0.33969 0.34035 0.34236 0.34339 0.34630 Eigenvalues --- 0.34722 0.34737 0.35012 0.35406 Eigenvectors required to have negative eigenvalues: R17 R16 A31 A27 D41 1 0.78702 -0.55422 -0.11316 0.08416 -0.07574 D44 D47 D46 D43 D40 1 -0.07452 -0.07360 0.06809 0.06717 0.06595 Angle between quadratic step and forces= 72.62 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00024853 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06119 -0.00001 0.00000 -0.00002 -0.00002 2.06117 R2 2.05805 0.00000 0.00000 0.00000 0.00000 2.05805 R3 2.05856 0.00000 0.00000 0.00000 0.00000 2.05856 R4 2.89416 -0.00001 0.00000 0.00000 0.00000 2.89416 R5 2.91736 0.00000 0.00000 -0.00005 -0.00005 2.91731 R6 2.89191 0.00000 0.00000 0.00000 0.00000 2.89190 R7 2.65437 -0.00003 0.00000 -0.00014 -0.00014 2.65423 R8 2.06223 0.00000 0.00000 0.00000 0.00000 2.06223 R9 2.06452 0.00000 0.00000 0.00000 0.00000 2.06452 R10 2.88878 0.00000 0.00000 0.00000 0.00000 2.88878 R11 2.05968 0.00000 0.00000 0.00001 0.00001 2.05969 R12 2.06643 0.00000 0.00000 -0.00001 -0.00001 2.06643 R13 2.85134 0.00000 0.00000 0.00000 0.00000 2.85134 R14 2.05531 0.00000 0.00000 -0.00001 -0.00001 2.05530 R15 2.05298 0.00000 0.00000 -0.00001 -0.00001 2.05297 R16 2.38361 0.00005 0.00000 0.00022 0.00022 2.38383 R17 2.38103 0.00002 0.00000 0.00028 0.00028 2.38131 R18 2.05915 0.00000 0.00000 0.00000 0.00000 2.05914 R19 2.06242 0.00000 0.00000 0.00000 0.00000 2.06242 R20 2.05893 0.00000 0.00000 0.00000 0.00000 2.05893 A1 1.90293 0.00000 0.00000 0.00004 0.00004 1.90297 A2 1.89464 0.00000 0.00000 0.00000 0.00000 1.89464 A3 1.92139 -0.00001 0.00000 -0.00005 -0.00005 1.92134 A4 1.89510 0.00000 0.00000 0.00000 0.00000 1.89511 A5 1.92628 0.00000 0.00000 0.00001 0.00001 1.92629 A6 1.92293 0.00000 0.00000 -0.00001 -0.00001 1.92292 A7 1.90564 0.00000 0.00000 -0.00001 -0.00001 1.90563 A8 1.92275 0.00000 0.00000 -0.00005 -0.00005 1.92270 A9 1.85107 0.00000 0.00000 -0.00004 -0.00004 1.85102 A10 1.95044 0.00000 0.00000 0.00007 0.00007 1.95051 A11 1.90557 0.00000 0.00000 -0.00004 -0.00004 1.90553 A12 1.92561 0.00000 0.00000 0.00006 0.00006 1.92567 A13 1.91432 -0.00001 0.00000 -0.00002 -0.00002 1.91430 A14 1.88124 0.00000 0.00000 0.00000 0.00000 1.88124 A15 1.94253 0.00001 0.00000 0.00002 0.00002 1.94255 A16 1.87783 0.00000 0.00000 -0.00001 -0.00001 1.87782 A17 1.93765 -0.00001 0.00000 -0.00005 -0.00005 1.93759 A18 1.90826 0.00000 0.00000 0.00006 0.00006 1.90831 A19 1.92073 0.00000 0.00000 -0.00003 -0.00003 1.92070 A20 1.90406 0.00000 0.00000 -0.00002 -0.00002 1.90404 A21 1.92229 0.00000 0.00000 0.00007 0.00007 1.92236 A22 1.86198 0.00000 0.00000 -0.00003 -0.00003 1.86195 A23 1.92653 0.00000 0.00000 -0.00002 -0.00002 1.92651 A24 1.92730 0.00000 0.00000 0.00002 0.00002 1.92732 A25 2.00531 0.00000 0.00000 0.00004 0.00004 2.00535 A26 2.03489 0.00000 0.00000 -0.00002 -0.00002 2.03487 A27 1.77792 -0.00001 0.00000 0.00001 0.00001 1.77793 A28 1.95992 0.00000 0.00000 0.00004 0.00004 1.95997 A29 1.78445 0.00000 0.00000 -0.00014 -0.00014 1.78431 A30 1.86543 0.00001 0.00000 0.00004 0.00004 1.86547 A31 2.67467 -0.00001 0.00000 -0.00021 -0.00021 2.67446 A32 1.93741 0.00000 0.00000 0.00006 0.00006 1.93747 A33 1.94395 0.00000 0.00000 0.00004 0.00004 1.94399 A34 1.91279 0.00000 0.00000 -0.00007 -0.00007 1.91273 A35 1.89429 0.00000 0.00000 0.00002 0.00002 1.89431 A36 1.87859 0.00000 0.00000 -0.00005 -0.00005 1.87853 A37 1.89514 0.00000 0.00000 -0.00001 -0.00001 1.89513 A38 1.83600 0.00000 0.00000 -0.00010 -0.00010 1.83590 D1 -1.09971 0.00000 0.00000 -0.00009 -0.00009 -1.09980 D2 1.04841 0.00000 0.00000 -0.00004 -0.00004 1.04837 D3 3.13225 0.00000 0.00000 -0.00002 -0.00002 3.13223 D4 1.00173 0.00000 0.00000 -0.00006 -0.00006 1.00167 D5 -3.13333 0.00000 0.00000 -0.00001 -0.00001 -3.13334 D6 -1.04949 0.00000 0.00000 0.00001 0.00001 -1.04948 D7 3.09444 0.00000 0.00000 -0.00006 -0.00006 3.09439 D8 -1.04062 0.00000 0.00000 -0.00001 -0.00001 -1.04063 D9 1.04322 0.00000 0.00000 0.00001 0.00001 1.04324 D10 1.12829 0.00000 0.00000 -0.00017 -0.00017 1.12812 D11 -0.91136 0.00000 0.00000 -0.00015 -0.00015 -0.91151 D12 -3.00376 0.00000 0.00000 -0.00023 -0.00023 -3.00399 D13 -1.00325 0.00000 0.00000 -0.00014 -0.00014 -1.00340 D14 -3.04290 0.00000 0.00000 -0.00012 -0.00012 -3.04302 D15 1.14789 0.00000 0.00000 -0.00021 -0.00021 1.14768 D16 -3.13835 0.00000 0.00000 -0.00025 -0.00025 -3.13860 D17 1.10519 0.00000 0.00000 -0.00023 -0.00023 1.10496 D18 -0.98721 -0.00001 0.00000 -0.00031 -0.00031 -0.98752 D19 3.04853 0.00000 0.00000 0.00035 0.00035 3.04888 D20 -1.12169 0.00000 0.00000 0.00044 0.00044 -1.12124 D21 0.97576 0.00000 0.00000 0.00042 0.00042 0.97618 D22 -1.11296 0.00000 0.00000 0.00035 0.00035 -1.11262 D23 1.00000 0.00000 0.00000 0.00044 0.00044 1.00044 D24 3.09745 0.00000 0.00000 0.00042 0.00042 3.09787 D25 1.01062 0.00000 0.00000 0.00039 0.00039 1.01102 D26 3.12359 0.00001 0.00000 0.00049 0.00049 3.12408 D27 -1.06215 0.00001 0.00000 0.00046 0.00046 -1.06168 D28 2.69412 0.00000 0.00000 0.00051 0.00051 2.69463 D29 0.64285 0.00000 0.00000 0.00057 0.00057 0.64342 D30 -1.50710 0.00000 0.00000 0.00046 0.00046 -1.50664 D31 -1.20851 0.00000 0.00000 -0.00014 -0.00014 -1.20865 D32 3.03741 0.00000 0.00000 -0.00008 -0.00008 3.03732 D33 0.91939 0.00000 0.00000 -0.00015 -0.00015 0.91924 D34 0.92924 0.00000 0.00000 -0.00019 -0.00019 0.92905 D35 -1.10803 0.00000 0.00000 -0.00012 -0.00012 -1.10816 D36 3.05714 0.00000 0.00000 -0.00019 -0.00019 3.05695 D37 2.99836 0.00000 0.00000 -0.00020 -0.00020 2.99816 D38 0.96109 0.00000 0.00000 -0.00014 -0.00014 0.96096 D39 -1.15693 0.00000 0.00000 -0.00020 -0.00020 -1.15712 D40 1.38277 0.00000 0.00000 0.00006 0.00006 1.38283 D41 -2.55417 0.00000 0.00000 0.00016 0.00016 -2.55402 D42 -0.53110 0.00001 0.00000 0.00020 0.00020 -0.53090 D43 -2.77596 0.00000 0.00000 0.00006 0.00006 -2.77590 D44 -0.42972 0.00000 0.00000 0.00015 0.00015 -0.42957 D45 1.59336 0.00000 0.00000 0.00020 0.00020 1.59356 D46 -0.72133 0.00000 0.00000 0.00002 0.00002 -0.72130 D47 1.62491 0.00000 0.00000 0.00012 0.00012 1.62503 D48 -2.63520 0.00000 0.00000 0.00016 0.00016 -2.63503 D49 0.44497 0.00000 0.00000 0.00031 0.00031 0.44527 D50 -1.63307 0.00000 0.00000 0.00031 0.00031 -1.63276 D51 2.58829 0.00000 0.00000 0.00031 0.00031 2.58860 D52 -0.52022 -0.00001 0.00000 -0.00076 -0.00076 -0.52098 Item Value Threshold Converged? Maximum Force 0.000047 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000856 0.001800 YES RMS Displacement 0.000249 0.001200 YES Predicted change in Energy=-2.239740D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0907 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0891 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0893 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5315 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5438 -DE/DX = 0.0 ! ! R6 R(5,16) 1.5303 -DE/DX = 0.0 ! ! R7 R(5,20) 1.4046 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0913 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0925 -DE/DX = 0.0 ! ! R10 R(6,9) 1.5287 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0899 -DE/DX = 0.0 ! ! R12 R(9,11) 1.0935 -DE/DX = 0.0 ! ! R13 R(9,12) 1.5089 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0876 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0864 -DE/DX = 0.0 ! ! R16 R(12,15) 1.2613 -DE/DX = 0.0 ! ! R17 R(15,20) 1.26 -DE/DX = 0.0 ! ! R18 R(16,17) 1.0897 -DE/DX = 0.0 ! ! R19 R(16,18) 1.0914 -DE/DX = 0.0 ! ! R20 R(16,19) 1.0895 -DE/DX = 0.0 ! ! A1 A(2,1,3) 109.0296 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.5547 -DE/DX = 0.0 ! ! A3 A(2,1,5) 110.0874 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.5815 -DE/DX = 0.0 ! ! A5 A(3,1,5) 110.3675 -DE/DX = 0.0 ! ! A6 A(4,1,5) 110.1758 -DE/DX = 0.0 ! ! A7 A(1,5,6) 109.1851 -DE/DX = 0.0 ! ! A8 A(1,5,16) 110.1654 -DE/DX = 0.0 ! ! A9 A(1,5,20) 106.0583 -DE/DX = 0.0 ! ! A10 A(6,5,16) 111.7519 -DE/DX = 0.0 ! ! A11 A(6,5,20) 109.1811 -DE/DX = 0.0 ! ! A12 A(16,5,20) 110.329 -DE/DX = 0.0 ! ! A13 A(5,6,7) 109.6825 -DE/DX = 0.0 ! ! A14 A(5,6,8) 107.7869 -DE/DX = 0.0 ! ! A15 A(5,6,9) 111.2985 -DE/DX = 0.0 ! ! A16 A(7,6,8) 107.5919 -DE/DX = 0.0 ! ! A17 A(7,6,9) 111.0189 -DE/DX = 0.0 ! ! A18 A(8,6,9) 109.3351 -DE/DX = 0.0 ! ! A19 A(6,9,10) 110.0498 -DE/DX = 0.0 ! ! A20 A(6,9,11) 109.0947 -DE/DX = 0.0 ! ! A21 A(6,9,12) 110.1389 -DE/DX = 0.0 ! ! A22 A(10,9,11) 106.6835 -DE/DX = 0.0 ! ! A23 A(10,9,12) 110.3822 -DE/DX = 0.0 ! ! A24 A(11,9,12) 110.4259 -DE/DX = 0.0 ! ! A25 A(9,12,13) 114.896 -DE/DX = 0.0 ! ! A26 A(9,12,14) 116.5907 -DE/DX = 0.0 ! ! A27 A(9,12,15) 101.8674 -DE/DX = 0.0 ! ! A28 A(13,12,14) 112.2954 -DE/DX = 0.0 ! ! A29 A(13,12,15) 102.2414 -DE/DX = 0.0 ! ! A30 A(14,12,15) 106.8814 -DE/DX = 0.0 ! ! A31 A(12,15,20) 153.2472 -DE/DX = 0.0 ! ! A32 A(5,16,17) 111.0053 -DE/DX = 0.0 ! ! A33 A(5,16,18) 111.38 -DE/DX = 0.0 ! ! A34 A(5,16,19) 109.5951 -DE/DX = 0.0 ! ! A35 A(17,16,18) 108.5348 -DE/DX = 0.0 ! ! A36 A(17,16,19) 107.6352 -DE/DX = 0.0 ! ! A37 A(18,16,19) 108.5834 -DE/DX = 0.0 ! ! A38 A(5,20,15) 105.195 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) -63.0089 -DE/DX = 0.0 ! ! D2 D(2,1,5,16) 60.0694 -DE/DX = 0.0 ! ! D3 D(2,1,5,20) 179.4648 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) 57.3951 -DE/DX = 0.0 ! ! D5 D(3,1,5,16) -179.5266 -DE/DX = 0.0 ! ! D6 D(3,1,5,20) -60.1311 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) 177.2986 -DE/DX = 0.0 ! ! D8 D(4,1,5,16) -59.6231 -DE/DX = 0.0 ! ! D9 D(4,1,5,20) 59.7723 -DE/DX = 0.0 ! ! D10 D(1,5,6,7) 64.6461 -DE/DX = 0.0 ! ! D11 D(1,5,6,8) -52.217 -DE/DX = 0.0 ! ! D12 D(1,5,6,9) -172.1028 -DE/DX = 0.0 ! ! D13 D(16,5,6,7) -57.4821 -DE/DX = 0.0 ! ! D14 D(16,5,6,8) -174.3451 -DE/DX = 0.0 ! ! D15 D(16,5,6,9) 65.7691 -DE/DX = 0.0 ! ! D16 D(20,5,6,7) -179.8144 -DE/DX = 0.0 ! ! D17 D(20,5,6,8) 63.3226 -DE/DX = 0.0 ! ! D18 D(20,5,6,9) -56.5632 -DE/DX = 0.0 ! ! D19 D(1,5,16,17) 174.6681 -DE/DX = 0.0 ! ! D20 D(1,5,16,18) -64.2679 -DE/DX = 0.0 ! ! D21 D(1,5,16,19) 55.907 -DE/DX = 0.0 ! ! D22 D(6,5,16,17) -63.7681 -DE/DX = 0.0 ! ! D23 D(6,5,16,18) 57.2959 -DE/DX = 0.0 ! ! D24 D(6,5,16,19) 177.4708 -DE/DX = 0.0 ! ! D25 D(20,5,16,17) 57.9045 -DE/DX = 0.0 ! ! D26 D(20,5,16,18) 178.9685 -DE/DX = 0.0 ! ! D27 D(20,5,16,19) -60.8566 -DE/DX = 0.0 ! ! D28 D(1,5,20,15) 154.3616 -DE/DX = 0.0 ! ! D29 D(6,5,20,15) 36.8327 -DE/DX = 0.0 ! ! D30 D(16,5,20,15) -86.3504 -DE/DX = 0.0 ! ! D31 D(5,6,9,10) -69.2425 -DE/DX = 0.0 ! ! D32 D(5,6,9,11) 174.0306 -DE/DX = 0.0 ! ! D33 D(5,6,9,12) 52.6771 -DE/DX = 0.0 ! ! D34 D(7,6,9,10) 53.2414 -DE/DX = 0.0 ! ! D35 D(7,6,9,11) -63.4855 -DE/DX = 0.0 ! ! D36 D(7,6,9,12) 175.1611 -DE/DX = 0.0 ! ! D37 D(8,6,9,10) 171.7934 -DE/DX = 0.0 ! ! D38 D(8,6,9,11) 55.0665 -DE/DX = 0.0 ! ! D39 D(8,6,9,12) -66.2869 -DE/DX = 0.0 ! ! D40 D(6,9,12,13) 79.2271 -DE/DX = 0.0 ! ! D41 D(6,9,12,14) -146.3434 -DE/DX = 0.0 ! ! D42 D(6,9,12,15) -30.4296 -DE/DX = 0.0 ! ! D43 D(10,9,12,13) -159.0505 -DE/DX = 0.0 ! ! D44 D(10,9,12,14) -24.6211 -DE/DX = 0.0 ! ! D45 D(10,9,12,15) 91.2928 -DE/DX = 0.0 ! ! D46 D(11,9,12,13) -41.3289 -DE/DX = 0.0 ! ! D47 D(11,9,12,14) 93.1005 -DE/DX = 0.0 ! ! D48 D(11,9,12,15) -150.9856 -DE/DX = 0.0 ! ! D49 D(9,12,15,20) 25.4948 -DE/DX = 0.0 ! ! D50 D(13,12,15,20) -93.568 -DE/DX = 0.0 ! ! D51 D(14,12,15,20) 148.2982 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 855 Int= 0 D2E= 0 Chk= 40 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 28 20:59:12 2018.