Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/8208629/Gau-55828.inp" -scrdir="/scratch/8208629/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 55833. 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 26-Nov-2017 ****************************************** %mem=72gb %nprocshared=24 Will use up to 24 processors via shared memory. %chk=23-mhp-avtz-16ooh-14-ts089.chk ------------------------------------------------------------------- # opt=(ts,calcfc,noeigentest) 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; ----- Titel ----- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 6 1.51123 -0.14383 -1.63348 1 1.0102 -0.75573 -2.39127 1 1.36601 0.90793 -1.89022 1 2.58215 -0.37222 -1.66576 6 0.95529 -0.48281 -0.25158 6 -0.52778 -0.01233 -0.0163 1 -0.19643 0.16719 1.28335 6 -1.68427 -0.96058 -0.27214 1 -1.44736 -1.91069 0.21644 1 -1.74765 -1.17143 -1.35154 6 -3.03888 -0.44211 0.23453 1 -3.33318 0.47793 -0.27759 1 -3.81554 -1.19532 0.06194 1 -3.00157 -0.23372 1.31004 6 1.16482 -1.95584 0.10177 1 0.80258 -2.18223 1.10762 1 0.66243 -2.61078 -0.6176 1 2.23791 -2.17166 0.06904 8 1.6648 0.35985 0.70701 8 0.89555 0.26736 1.91903 8 -0.85625 1.20779 -0.5583 8 0.01952 2.3106 -0.19782 1 0.80909 1.87102 0.20937 Add virtual bond connecting atoms C6 and H7 Dist= 2.56D+00. Add virtual bond connecting atoms O20 and H7 Dist= 2.40D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0953 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0923 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0955 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.5276 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.5736 calculate D2E/DX2 analytically ! ! R6 R(5,15) 1.5292 calculate D2E/DX2 analytically ! ! R7 R(5,19) 1.4603 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.3532 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.5173 calculate D2E/DX2 analytically ! ! R10 R(6,21) 1.3749 calculate D2E/DX2 analytically ! ! R11 R(7,20) 1.2675 calculate D2E/DX2 analytically ! ! R12 R(8,9) 1.0943 calculate D2E/DX2 analytically ! ! R13 R(8,10) 1.1016 calculate D2E/DX2 analytically ! ! R14 R(8,11) 1.5364 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.0933 calculate D2E/DX2 analytically ! ! R16 R(11,13) 1.0956 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.0961 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.0928 calculate D2E/DX2 analytically ! ! R19 R(15,17) 1.0949 calculate D2E/DX2 analytically ! ! R20 R(15,18) 1.0951 calculate D2E/DX2 analytically ! ! R21 R(19,20) 1.4385 calculate D2E/DX2 analytically ! ! R22 R(21,22) 1.4536 calculate D2E/DX2 analytically ! ! R23 R(22,23) 0.9912 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 108.3293 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.0784 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 109.5984 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 108.8911 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 112.2031 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 109.6433 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 114.3243 calculate D2E/DX2 analytically ! ! A8 A(1,5,15) 111.8944 calculate D2E/DX2 analytically ! ! A9 A(1,5,19) 106.7956 calculate D2E/DX2 analytically ! ! A10 A(6,5,15) 112.4937 calculate D2E/DX2 analytically ! ! A11 A(6,5,19) 100.7919 calculate D2E/DX2 analytically ! ! A12 A(15,5,19) 109.7305 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 87.2768 calculate D2E/DX2 analytically ! ! A14 A(5,6,8) 120.4175 calculate D2E/DX2 analytically ! ! A15 A(5,6,21) 115.5657 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 115.5629 calculate D2E/DX2 analytically ! ! A17 A(7,6,21) 108.6258 calculate D2E/DX2 analytically ! ! A18 A(8,6,21) 107.8213 calculate D2E/DX2 analytically ! ! A19 A(6,7,20) 134.6782 calculate D2E/DX2 analytically ! ! A20 A(6,8,9) 107.5971 calculate D2E/DX2 analytically ! ! A21 A(6,8,10) 109.189 calculate D2E/DX2 analytically ! ! A22 A(6,8,11) 113.924 calculate D2E/DX2 analytically ! ! A23 A(9,8,10) 106.4835 calculate D2E/DX2 analytically ! ! A24 A(9,8,11) 109.6717 calculate D2E/DX2 analytically ! ! A25 A(10,8,11) 109.6933 calculate D2E/DX2 analytically ! ! A26 A(8,11,12) 111.521 calculate D2E/DX2 analytically ! ! A27 A(8,11,13) 109.9422 calculate D2E/DX2 analytically ! ! A28 A(8,11,14) 110.9599 calculate D2E/DX2 analytically ! ! A29 A(12,11,13) 108.2959 calculate D2E/DX2 analytically ! ! A30 A(12,11,14) 107.9846 calculate D2E/DX2 analytically ! ! A31 A(13,11,14) 108.0227 calculate D2E/DX2 analytically ! ! A32 A(5,15,16) 111.5188 calculate D2E/DX2 analytically ! ! A33 A(5,15,17) 111.1922 calculate D2E/DX2 analytically ! ! A34 A(5,15,18) 108.4933 calculate D2E/DX2 analytically ! ! A35 A(16,15,17) 109.1917 calculate D2E/DX2 analytically ! ! A36 A(16,15,18) 108.1499 calculate D2E/DX2 analytically ! ! A37 A(17,15,18) 108.1867 calculate D2E/DX2 analytically ! ! A38 A(5,19,20) 104.8425 calculate D2E/DX2 analytically ! ! A39 A(7,20,19) 92.4777 calculate D2E/DX2 analytically ! ! A40 A(6,21,22) 115.5666 calculate D2E/DX2 analytically ! ! A41 A(21,22,23) 104.2013 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) -69.6304 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,15) 59.7269 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,19) 179.8164 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,6) 50.7592 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,15) -179.8836 calculate D2E/DX2 analytically ! ! D6 D(3,1,5,19) -59.794 calculate D2E/DX2 analytically ! ! D7 D(4,1,5,6) 171.8901 calculate D2E/DX2 analytically ! ! D8 D(4,1,5,15) -58.7526 calculate D2E/DX2 analytically ! ! D9 D(4,1,5,19) 61.3369 calculate D2E/DX2 analytically ! ! D10 D(1,5,6,7) -147.757 calculate D2E/DX2 analytically ! ! D11 D(1,5,6,8) 94.013 calculate D2E/DX2 analytically ! ! D12 D(1,5,6,21) -38.3852 calculate D2E/DX2 analytically ! ! D13 D(15,5,6,7) 83.1855 calculate D2E/DX2 analytically ! ! D14 D(15,5,6,8) -35.0446 calculate D2E/DX2 analytically ! ! D15 D(15,5,6,21) -167.4428 calculate D2E/DX2 analytically ! ! D16 D(19,5,6,7) -33.6162 calculate D2E/DX2 analytically ! ! D17 D(19,5,6,8) -151.8462 calculate D2E/DX2 analytically ! ! D18 D(19,5,6,21) 75.7555 calculate D2E/DX2 analytically ! ! D19 D(1,5,15,16) 177.6291 calculate D2E/DX2 analytically ! ! D20 D(1,5,15,17) -60.2395 calculate D2E/DX2 analytically ! ! D21 D(1,5,15,18) 58.6197 calculate D2E/DX2 analytically ! ! D22 D(6,5,15,16) -52.0635 calculate D2E/DX2 analytically ! ! D23 D(6,5,15,17) 70.0679 calculate D2E/DX2 analytically ! ! D24 D(6,5,15,18) -171.0729 calculate D2E/DX2 analytically ! ! D25 D(19,5,15,16) 59.2711 calculate D2E/DX2 analytically ! ! D26 D(19,5,15,17) -178.5975 calculate D2E/DX2 analytically ! ! D27 D(19,5,15,18) -59.7383 calculate D2E/DX2 analytically ! ! D28 D(1,5,19,20) 165.7797 calculate D2E/DX2 analytically ! ! D29 D(6,5,19,20) 46.0746 calculate D2E/DX2 analytically ! ! D30 D(15,5,19,20) -72.7497 calculate D2E/DX2 analytically ! ! D31 D(5,6,7,20) 16.8019 calculate D2E/DX2 analytically ! ! D32 D(8,6,7,20) 139.4255 calculate D2E/DX2 analytically ! ! D33 D(21,6,7,20) -99.2943 calculate D2E/DX2 analytically ! ! D34 D(5,6,8,9) 48.0096 calculate D2E/DX2 analytically ! ! D35 D(5,6,8,10) -67.1765 calculate D2E/DX2 analytically ! ! D36 D(5,6,8,11) 169.8163 calculate D2E/DX2 analytically ! ! D37 D(7,6,8,9) -54.6849 calculate D2E/DX2 analytically ! ! D38 D(7,6,8,10) -169.8711 calculate D2E/DX2 analytically ! ! D39 D(7,6,8,11) 67.1218 calculate D2E/DX2 analytically ! ! D40 D(21,6,8,9) -176.3974 calculate D2E/DX2 analytically ! ! D41 D(21,6,8,10) 68.4165 calculate D2E/DX2 analytically ! ! D42 D(21,6,8,11) -54.5906 calculate D2E/DX2 analytically ! ! D43 D(5,6,21,22) -52.9647 calculate D2E/DX2 analytically ! ! D44 D(7,6,21,22) 43.1002 calculate D2E/DX2 analytically ! ! D45 D(8,6,21,22) 169.0199 calculate D2E/DX2 analytically ! ! D46 D(6,7,20,19) 9.7486 calculate D2E/DX2 analytically ! ! D47 D(6,8,11,12) 62.6611 calculate D2E/DX2 analytically ! ! D48 D(6,8,11,13) -177.2031 calculate D2E/DX2 analytically ! ! D49 D(6,8,11,14) -57.7681 calculate D2E/DX2 analytically ! ! D50 D(9,8,11,12) -176.6861 calculate D2E/DX2 analytically ! ! D51 D(9,8,11,13) -56.5502 calculate D2E/DX2 analytically ! ! D52 D(9,8,11,14) 62.8848 calculate D2E/DX2 analytically ! ! D53 D(10,8,11,12) -60.0706 calculate D2E/DX2 analytically ! ! D54 D(10,8,11,13) 60.0652 calculate D2E/DX2 analytically ! ! D55 D(10,8,11,14) 179.5003 calculate D2E/DX2 analytically ! ! D56 D(5,19,20,7) -33.5867 calculate D2E/DX2 analytically ! ! D57 D(6,21,22,23) 13.1191 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 131 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.511225 -0.143834 -1.633477 2 1 0 1.010199 -0.755729 -2.391271 3 1 0 1.366008 0.907930 -1.890216 4 1 0 2.582151 -0.372222 -1.665760 5 6 0 0.955286 -0.482811 -0.251579 6 6 0 -0.527778 -0.012329 -0.016296 7 1 0 -0.196428 0.167188 1.283352 8 6 0 -1.684267 -0.960584 -0.272137 9 1 0 -1.447361 -1.910693 0.216438 10 1 0 -1.747645 -1.171430 -1.351543 11 6 0 -3.038882 -0.442111 0.234527 12 1 0 -3.333183 0.477926 -0.277586 13 1 0 -3.815536 -1.195317 0.061941 14 1 0 -3.001574 -0.233716 1.310037 15 6 0 1.164817 -1.955843 0.101766 16 1 0 0.802581 -2.182230 1.107624 17 1 0 0.662427 -2.610776 -0.617603 18 1 0 2.237912 -2.171656 0.069038 19 8 0 1.664800 0.359848 0.707012 20 8 0 0.895550 0.267357 1.919026 21 8 0 -0.856247 1.207791 -0.558295 22 8 0 0.019517 2.310600 -0.197823 23 1 0 0.809085 1.871017 0.209365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095306 0.000000 3 H 1.092342 1.773532 0.000000 4 H 1.095484 1.773267 1.779936 0.000000 5 C 1.527618 2.157726 2.188146 2.158432 0.000000 6 C 2.605782 2.925495 2.818666 3.538631 1.573592 7 H 3.394216 3.976252 3.614061 4.087631 2.026069 8 C 3.568122 3.434071 3.926029 4.526663 2.682523 9 H 3.911164 3.764796 4.505294 4.706010 2.833831 10 H 3.428655 2.976499 3.782690 4.414136 2.998325 11 C 4.927665 4.836138 5.073480 5.933969 4.023846 12 H 5.068857 4.985432 4.986770 6.135222 4.394845 13 H 5.688096 5.431317 5.923087 6.677787 4.833912 14 H 5.388665 5.483293 5.533602 6.328707 4.261154 15 C 2.532675 2.771176 3.494233 2.764207 1.529241 16 H 3.488677 3.784214 4.342071 3.759609 2.181462 17 H 2.799689 2.589989 3.807343 3.129712 2.178985 18 H 2.745668 3.092774 3.752698 2.523091 2.144790 19 O 2.398993 3.357435 2.671191 2.647169 1.460267 20 O 3.628831 4.431536 3.891271 4.013026 2.297356 21 O 2.930500 3.270907 2.608131 3.942778 2.496770 22 O 3.211003 3.898081 2.577735 3.989921 2.946472 23 H 2.819342 3.701830 2.376119 3.419353 2.402988 6 7 8 9 10 6 C 0.000000 7 H 1.353183 0.000000 8 C 1.517270 2.430037 0.000000 9 H 2.122165 2.649666 1.094320 0.000000 10 H 2.148133 3.337790 1.101631 1.759331 0.000000 11 C 2.559935 3.090441 1.536393 2.165641 2.171363 12 H 2.859881 3.517431 2.188210 3.083162 2.527388 13 H 3.494987 4.055392 2.170027 2.478686 2.504931 14 H 2.815642 2.833775 2.183325 2.534519 3.087985 15 C 2.579935 2.785030 3.040991 2.615084 3.348111 16 H 2.782359 2.559036 3.095250 2.435197 3.684138 17 H 2.920631 3.473952 2.889542 2.374225 2.901522 18 H 3.509846 3.587584 4.119051 3.697440 4.347777 19 O 2.338608 1.957921 3.730754 3.883499 4.269337 20 O 2.418586 1.267490 3.600624 3.623802 4.444458 21 O 1.374899 2.215825 2.338665 3.267196 2.661677 22 O 2.393425 2.614331 3.689044 4.488057 4.071666 23 H 2.320586 2.251119 3.803500 4.403740 4.269635 11 12 13 14 15 11 C 0.000000 12 H 1.093316 0.000000 13 H 1.095581 1.774172 0.000000 14 H 1.096149 1.771142 1.773402 0.000000 15 C 4.469910 5.128269 5.038244 4.667382 0.000000 16 H 4.306640 5.108794 4.836781 4.278934 1.092802 17 H 4.373662 5.061679 4.745256 4.774004 1.094909 18 H 5.555472 6.178797 6.131682 5.722578 1.095070 19 O 4.794894 5.095411 5.733126 4.742468 2.445144 20 O 4.338276 4.769866 5.270912 3.976118 2.884017 21 O 2.848621 2.597443 3.862255 3.189206 3.811687 22 O 4.137408 3.821734 5.202553 4.227786 4.427641 23 H 4.489771 4.397296 5.550789 4.490267 3.844864 16 17 18 19 20 16 H 0.000000 17 H 1.783172 0.000000 18 H 1.771708 1.773825 0.000000 19 O 2.714051 3.403522 2.672823 0.000000 20 O 2.582149 3.843499 3.342630 1.438499 0.000000 21 O 4.125438 4.109908 4.624719 2.945452 3.176528 22 O 4.743722 4.980913 5.008304 2.707603 3.069744 23 H 4.151593 4.559808 4.290040 1.806525 2.345665 21 22 23 21 O 0.000000 22 O 1.453647 0.000000 23 H 1.950000 0.991188 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.511225 -0.143834 -1.633477 2 1 0 1.010199 -0.755729 -2.391271 3 1 0 1.366008 0.907930 -1.890216 4 1 0 2.582151 -0.372222 -1.665760 5 6 0 0.955286 -0.482811 -0.251579 6 6 0 -0.527778 -0.012329 -0.016296 7 1 0 -0.196428 0.167188 1.283352 8 6 0 -1.684267 -0.960584 -0.272137 9 1 0 -1.447361 -1.910693 0.216438 10 1 0 -1.747645 -1.171430 -1.351543 11 6 0 -3.038882 -0.442111 0.234527 12 1 0 -3.333183 0.477926 -0.277586 13 1 0 -3.815536 -1.195317 0.061941 14 1 0 -3.001574 -0.233716 1.310037 15 6 0 1.164817 -1.955843 0.101766 16 1 0 0.802581 -2.182230 1.107624 17 1 0 0.662427 -2.610776 -0.617603 18 1 0 2.237912 -2.171656 0.069038 19 8 0 1.664800 0.359848 0.707012 20 8 0 0.895550 0.267357 1.919026 21 8 0 -0.856247 1.207791 -0.558295 22 8 0 0.019517 2.310600 -0.197823 23 1 0 0.809085 1.871017 0.209365 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5424941 1.1124888 0.9521389 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 622.1897605182 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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 = 622.1738213760 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.70D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 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) = -537.130349143 A.U. after 20 cycles NFock= 20 Conv=0.75D-08 -V/T= 2.0065 = 0.0000 = 0.0000 = 0.5000 = 0.7593 S= 0.5047 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7593, after 0.7501 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 759 NBasis= 759 NAE= 41 NBE= 40 NFC= 0 NFV= 0 NROrb= 759 NOA= 41 NOB= 40 NVA= 718 NVB= 719 **** Warning!!: The largest alpha MO coefficient is 0.11474039D+03 **** Warning!!: The largest beta MO coefficient is 0.11564085D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.08D-14 1.39D-09 XBig12= 2.62D-01 1.14D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.08D-14 1.39D-09 XBig12= 1.44D-02 2.47D-02. 66 vectors produced by pass 2 Test12= 8.08D-14 1.39D-09 XBig12= 7.07D-04 4.95D-03. 66 vectors produced by pass 3 Test12= 8.08D-14 1.39D-09 XBig12= 1.55D-05 3.61D-04. 66 vectors produced by pass 4 Test12= 8.08D-14 1.39D-09 XBig12= 2.20D-07 5.43D-05. 66 vectors produced by pass 5 Test12= 8.08D-14 1.39D-09 XBig12= 3.06D-09 5.41D-06. 66 vectors produced by pass 6 Test12= 8.08D-14 1.39D-09 XBig12= 4.09D-11 4.38D-07. 55 vectors produced by pass 7 Test12= 8.08D-14 1.39D-09 XBig12= 4.48D-13 4.41D-08. 16 vectors produced by pass 8 Test12= 8.08D-14 1.39D-09 XBig12= 2.23D-14 9.11D-09. 11 vectors produced by pass 9 Test12= 8.08D-14 1.39D-09 XBig12= 8.72D-15 5.33D-09. 10 vectors produced by pass 10 Test12= 8.08D-14 1.39D-09 XBig12= 8.51D-15 6.27D-09. 10 vectors produced by pass 11 Test12= 8.08D-14 1.39D-09 XBig12= 1.69D-14 5.84D-09. 10 vectors produced by pass 12 Test12= 8.08D-14 1.39D-09 XBig12= 1.11D-14 6.20D-09. 7 vectors produced by pass 13 Test12= 8.08D-14 1.39D-09 XBig12= 7.36D-15 3.81D-09. 7 vectors produced by pass 14 Test12= 8.08D-14 1.39D-09 XBig12= 7.33D-15 5.06D-09. 7 vectors produced by pass 15 Test12= 8.08D-14 1.39D-09 XBig12= 2.40D-14 7.18D-09. 6 vectors produced by pass 16 Test12= 8.08D-14 1.39D-09 XBig12= 8.17D-15 4.21D-09. 6 vectors produced by pass 17 Test12= 8.08D-14 1.39D-09 XBig12= 2.46D-14 6.67D-09. 6 vectors produced by pass 18 Test12= 8.08D-14 1.39D-09 XBig12= 1.13D-14 4.93D-09. 3 vectors produced by pass 19 Test12= 8.08D-14 1.39D-09 XBig12= 3.24D-15 2.21D-09. 3 vectors produced by pass 20 Test12= 8.08D-14 1.39D-09 XBig12= 4.43D-15 2.87D-09. 3 vectors produced by pass 21 Test12= 8.08D-14 1.39D-09 XBig12= 1.17D-14 8.39D-09. 2 vectors produced by pass 22 Test12= 8.08D-14 1.39D-09 XBig12= 4.14D-15 3.43D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 624 with 72 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.35783 -19.32862 -19.32052 -19.30818 -10.38489 Alpha occ. eigenvalues -- -10.38439 -10.31724 -10.29985 -10.29690 -10.29121 Alpha occ. eigenvalues -- -1.25845 -1.22668 -1.05221 -0.99464 -0.90872 Alpha occ. eigenvalues -- -0.87774 -0.81247 -0.79971 -0.73250 -0.69255 Alpha occ. eigenvalues -- -0.62908 -0.61784 -0.60313 -0.56547 -0.55579 Alpha occ. eigenvalues -- -0.54804 -0.52861 -0.51323 -0.50672 -0.50368 Alpha occ. eigenvalues -- -0.49497 -0.48371 -0.47273 -0.46835 -0.45153 Alpha occ. eigenvalues -- -0.44604 -0.43656 -0.42102 -0.39048 -0.35155 Alpha occ. eigenvalues -- -0.31206 Alpha virt. eigenvalues -- 0.02439 0.03131 0.03692 0.04097 0.05178 Alpha virt. eigenvalues -- 0.05220 0.05454 0.05826 0.06315 0.06659 Alpha virt. eigenvalues -- 0.07656 0.07939 0.08165 0.08668 0.09566 Alpha virt. eigenvalues -- 0.10642 0.10911 0.11042 0.11441 0.11681 Alpha virt. eigenvalues -- 0.11892 0.12645 0.12791 0.13453 0.13804 Alpha virt. eigenvalues -- 0.13960 0.14616 0.15016 0.15274 0.15713 Alpha virt. eigenvalues -- 0.16423 0.16794 0.16993 0.17771 0.18210 Alpha virt. eigenvalues -- 0.19022 0.19355 0.19753 0.20400 0.21003 Alpha virt. eigenvalues -- 0.21067 0.21545 0.22211 0.22530 0.23108 Alpha virt. eigenvalues -- 0.23147 0.23667 0.23791 0.24476 0.24776 Alpha virt. eigenvalues -- 0.25243 0.26094 0.26533 0.27073 0.27232 Alpha virt. eigenvalues -- 0.27832 0.28180 0.28448 0.29064 0.29400 Alpha virt. eigenvalues -- 0.29879 0.30286 0.30734 0.31422 0.31935 Alpha virt. eigenvalues -- 0.32052 0.32702 0.32842 0.33888 0.34502 Alpha virt. eigenvalues -- 0.34810 0.34948 0.35431 0.36069 0.36150 Alpha virt. eigenvalues -- 0.36789 0.36980 0.37609 0.38441 0.38723 Alpha virt. eigenvalues -- 0.39013 0.39137 0.39310 0.40017 0.40270 Alpha virt. eigenvalues -- 0.40863 0.41542 0.41590 0.42562 0.42612 Alpha virt. eigenvalues -- 0.43034 0.43500 0.43982 0.44372 0.44992 Alpha virt. eigenvalues -- 0.45211 0.45808 0.45959 0.46617 0.46969 Alpha virt. eigenvalues -- 0.47148 0.47216 0.48037 0.48133 0.48545 Alpha virt. eigenvalues -- 0.49052 0.49900 0.50310 0.50693 0.51152 Alpha virt. eigenvalues -- 0.51820 0.52245 0.52600 0.53068 0.53902 Alpha virt. eigenvalues -- 0.54572 0.55128 0.55264 0.55508 0.56209 Alpha virt. eigenvalues -- 0.56415 0.56956 0.57363 0.57910 0.58536 Alpha virt. eigenvalues -- 0.59786 0.60062 0.60592 0.61083 0.61226 Alpha virt. eigenvalues -- 0.62505 0.62946 0.63497 0.64138 0.64559 Alpha virt. eigenvalues -- 0.65087 0.65498 0.66196 0.66488 0.66714 Alpha virt. eigenvalues -- 0.69132 0.70023 0.70462 0.70560 0.71019 Alpha virt. eigenvalues -- 0.72146 0.73041 0.73711 0.74284 0.74614 Alpha virt. eigenvalues -- 0.74948 0.75653 0.76401 0.76961 0.77714 Alpha virt. eigenvalues -- 0.78566 0.78853 0.79067 0.80076 0.80590 Alpha virt. eigenvalues -- 0.80854 0.81365 0.82124 0.82466 0.82610 Alpha virt. eigenvalues -- 0.84040 0.84724 0.84910 0.85745 0.86224 Alpha virt. eigenvalues -- 0.86426 0.86669 0.87024 0.88108 0.88948 Alpha virt. eigenvalues -- 0.89529 0.90210 0.90809 0.90962 0.91864 Alpha virt. eigenvalues -- 0.91924 0.92893 0.93297 0.93606 0.93844 Alpha virt. eigenvalues -- 0.94664 0.95141 0.96435 0.97216 0.97496 Alpha virt. eigenvalues -- 0.97923 0.98282 0.98925 0.99288 0.99713 Alpha virt. eigenvalues -- 1.00408 1.01548 1.01762 1.02183 1.02670 Alpha virt. eigenvalues -- 1.02977 1.04151 1.04763 1.05298 1.05973 Alpha virt. eigenvalues -- 1.06121 1.07084 1.08035 1.08315 1.08985 Alpha virt. eigenvalues -- 1.10141 1.10640 1.10894 1.11573 1.12438 Alpha virt. eigenvalues -- 1.12938 1.13467 1.13954 1.14063 1.14596 Alpha virt. eigenvalues -- 1.16149 1.16436 1.16962 1.17278 1.18941 Alpha virt. eigenvalues -- 1.19054 1.19833 1.20376 1.20866 1.22161 Alpha virt. eigenvalues -- 1.22573 1.22820 1.23474 1.24045 1.24831 Alpha virt. eigenvalues -- 1.25407 1.26012 1.27106 1.27718 1.28027 Alpha virt. eigenvalues -- 1.28699 1.29163 1.29406 1.30502 1.30617 Alpha virt. eigenvalues -- 1.32296 1.33197 1.33483 1.34321 1.35029 Alpha virt. eigenvalues -- 1.35668 1.37724 1.38157 1.38509 1.39061 Alpha virt. eigenvalues -- 1.39215 1.40163 1.40826 1.41179 1.42714 Alpha virt. eigenvalues -- 1.43026 1.43838 1.43993 1.45580 1.46243 Alpha virt. eigenvalues -- 1.47091 1.47404 1.48579 1.49226 1.50384 Alpha virt. eigenvalues -- 1.50618 1.51033 1.51273 1.51803 1.52736 Alpha virt. eigenvalues -- 1.53619 1.54417 1.54943 1.55314 1.56508 Alpha virt. eigenvalues -- 1.56742 1.57213 1.57640 1.58313 1.58905 Alpha virt. eigenvalues -- 1.59202 1.60180 1.60800 1.61547 1.61889 Alpha virt. eigenvalues -- 1.62556 1.63241 1.63372 1.63766 1.64545 Alpha virt. eigenvalues -- 1.65235 1.66035 1.67039 1.67203 1.67611 Alpha virt. eigenvalues -- 1.69058 1.69677 1.70285 1.70413 1.70938 Alpha virt. eigenvalues -- 1.71149 1.72290 1.73039 1.73444 1.74606 Alpha virt. eigenvalues -- 1.75617 1.76567 1.76714 1.77761 1.78547 Alpha virt. eigenvalues -- 1.79174 1.80300 1.80859 1.81534 1.81933 Alpha virt. eigenvalues -- 1.82315 1.83158 1.83564 1.84394 1.86028 Alpha virt. eigenvalues -- 1.86343 1.87059 1.87231 1.88458 1.90471 Alpha virt. eigenvalues -- 1.90741 1.91745 1.92751 1.93464 1.94660 Alpha virt. eigenvalues -- 1.95498 1.95869 1.96819 1.97932 1.99629 Alpha virt. eigenvalues -- 2.00167 2.00972 2.01694 2.02644 2.03350 Alpha virt. eigenvalues -- 2.03984 2.05083 2.06806 2.07976 2.08508 Alpha virt. eigenvalues -- 2.09961 2.10878 2.11965 2.12425 2.12728 Alpha virt. eigenvalues -- 2.13237 2.14253 2.14707 2.15629 2.16123 Alpha virt. eigenvalues -- 2.17046 2.18289 2.18519 2.18903 2.20089 Alpha virt. eigenvalues -- 2.20654 2.22518 2.22914 2.23685 2.24881 Alpha virt. eigenvalues -- 2.26111 2.26473 2.28062 2.29555 2.30528 Alpha virt. eigenvalues -- 2.31365 2.32664 2.33726 2.34389 2.34773 Alpha virt. eigenvalues -- 2.36236 2.37241 2.37981 2.38804 2.39767 Alpha virt. eigenvalues -- 2.41787 2.42906 2.45177 2.45499 2.47224 Alpha virt. eigenvalues -- 2.49606 2.50015 2.50678 2.52458 2.54492 Alpha virt. eigenvalues -- 2.55376 2.56848 2.59190 2.59341 2.60325 Alpha virt. eigenvalues -- 2.62502 2.64425 2.65046 2.67219 2.68480 Alpha virt. eigenvalues -- 2.69587 2.72361 2.73235 2.74152 2.75728 Alpha virt. eigenvalues -- 2.77571 2.79475 2.80165 2.81649 2.83694 Alpha virt. eigenvalues -- 2.85649 2.87448 2.88178 2.89939 2.91151 Alpha virt. eigenvalues -- 2.92546 2.94965 2.96546 2.99498 3.02165 Alpha virt. eigenvalues -- 3.02824 3.03753 3.04631 3.06367 3.09988 Alpha virt. eigenvalues -- 3.10433 3.12711 3.13798 3.17382 3.18840 Alpha virt. eigenvalues -- 3.19424 3.22930 3.24102 3.24635 3.25917 Alpha virt. eigenvalues -- 3.26495 3.27005 3.29351 3.29819 3.31226 Alpha virt. eigenvalues -- 3.34351 3.35035 3.36149 3.36752 3.37415 Alpha virt. eigenvalues -- 3.38566 3.39824 3.41486 3.42227 3.42791 Alpha virt. eigenvalues -- 3.43787 3.44807 3.46558 3.47135 3.48656 Alpha virt. eigenvalues -- 3.48803 3.50533 3.51657 3.52561 3.53990 Alpha virt. eigenvalues -- 3.54693 3.55561 3.56327 3.57285 3.57659 Alpha virt. eigenvalues -- 3.58905 3.60234 3.62017 3.62721 3.63781 Alpha virt. eigenvalues -- 3.65440 3.66233 3.66895 3.67860 3.68711 Alpha virt. eigenvalues -- 3.69799 3.70380 3.71345 3.71605 3.72998 Alpha virt. eigenvalues -- 3.74602 3.74884 3.75878 3.76274 3.77307 Alpha virt. eigenvalues -- 3.78902 3.81270 3.82371 3.82967 3.84710 Alpha virt. eigenvalues -- 3.86434 3.87191 3.88517 3.90105 3.91199 Alpha virt. eigenvalues -- 3.92059 3.92856 3.93746 3.96015 3.97324 Alpha virt. eigenvalues -- 3.98369 3.99244 4.00223 4.01600 4.02300 Alpha virt. eigenvalues -- 4.02806 4.04187 4.05057 4.05633 4.06846 Alpha virt. eigenvalues -- 4.06949 4.08858 4.10262 4.11622 4.12010 Alpha virt. eigenvalues -- 4.12622 4.13190 4.15122 4.17564 4.19202 Alpha virt. eigenvalues -- 4.20555 4.21623 4.22567 4.24364 4.25993 Alpha virt. eigenvalues -- 4.26949 4.27521 4.29393 4.29984 4.31635 Alpha virt. eigenvalues -- 4.32113 4.33044 4.35124 4.35977 4.36880 Alpha virt. eigenvalues -- 4.37989 4.41087 4.42320 4.44207 4.45236 Alpha virt. eigenvalues -- 4.45533 4.47192 4.48064 4.49697 4.51250 Alpha virt. eigenvalues -- 4.52258 4.53959 4.55497 4.57901 4.59351 Alpha virt. eigenvalues -- 4.60281 4.61218 4.62753 4.63180 4.63600 Alpha virt. eigenvalues -- 4.65060 4.65639 4.66021 4.67134 4.69079 Alpha virt. eigenvalues -- 4.71424 4.71884 4.73134 4.74529 4.76058 Alpha virt. eigenvalues -- 4.76797 4.78017 4.79812 4.80702 4.82169 Alpha virt. eigenvalues -- 4.83997 4.85064 4.86621 4.86773 4.88246 Alpha virt. eigenvalues -- 4.91397 4.92453 4.94065 4.94665 4.96486 Alpha virt. eigenvalues -- 4.97469 4.98451 5.00711 5.01447 5.03164 Alpha virt. eigenvalues -- 5.04300 5.06352 5.07991 5.08629 5.10337 Alpha virt. eigenvalues -- 5.11593 5.11950 5.13287 5.15407 5.16305 Alpha virt. eigenvalues -- 5.16409 5.17651 5.19237 5.21997 5.23087 Alpha virt. eigenvalues -- 5.24275 5.24860 5.25177 5.27662 5.28385 Alpha virt. eigenvalues -- 5.30728 5.33338 5.34726 5.35583 5.37888 Alpha virt. eigenvalues -- 5.38076 5.40250 5.41707 5.43212 5.43405 Alpha virt. eigenvalues -- 5.45550 5.48100 5.51757 5.53083 5.54706 Alpha virt. eigenvalues -- 5.56420 5.57018 5.59058 5.62707 5.64204 Alpha virt. eigenvalues -- 5.68403 5.72455 5.74300 5.79088 5.82254 Alpha virt. eigenvalues -- 5.86544 5.87185 5.89362 5.92389 5.93083 Alpha virt. eigenvalues -- 5.93799 5.94937 5.95879 5.96914 6.02620 Alpha virt. eigenvalues -- 6.03406 6.04909 6.06705 6.09672 6.12450 Alpha virt. eigenvalues -- 6.16538 6.24266 6.29583 6.29957 6.32782 Alpha virt. eigenvalues -- 6.38221 6.41109 6.49330 6.52438 6.53575 Alpha virt. eigenvalues -- 6.56562 6.57636 6.58775 6.59744 6.61738 Alpha virt. eigenvalues -- 6.65805 6.66845 6.67588 6.68586 6.69805 Alpha virt. eigenvalues -- 6.71645 6.74372 6.76893 6.77728 6.80820 Alpha virt. eigenvalues -- 6.84278 6.86652 6.89482 6.93175 6.94908 Alpha virt. eigenvalues -- 6.97353 6.98699 7.00275 7.02336 7.06567 Alpha virt. eigenvalues -- 7.07475 7.09722 7.11966 7.13914 7.16618 Alpha virt. eigenvalues -- 7.17501 7.28334 7.30701 7.34650 7.41482 Alpha virt. eigenvalues -- 7.45394 7.48798 7.51699 7.56446 7.62582 Alpha virt. eigenvalues -- 7.63404 7.71888 7.89012 7.98843 7.99248 Alpha virt. eigenvalues -- 8.18397 8.43517 8.49786 14.55295 15.39620 Alpha virt. eigenvalues -- 15.67819 15.93960 17.10610 17.39868 17.76548 Alpha virt. eigenvalues -- 18.03133 18.91392 19.60402 Beta occ. eigenvalues -- -19.35350 -19.32815 -19.31971 -19.29835 -10.38387 Beta occ. eigenvalues -- -10.37882 -10.31750 -10.29975 -10.29689 -10.29104 Beta occ. eigenvalues -- -1.25080 -1.21734 -1.04573 -0.97855 -0.90200 Beta occ. eigenvalues -- -0.87452 -0.81170 -0.79008 -0.72818 -0.68866 Beta occ. eigenvalues -- -0.61171 -0.60644 -0.59642 -0.56057 -0.55110 Beta occ. eigenvalues -- -0.54095 -0.51908 -0.50611 -0.50456 -0.49806 Beta occ. eigenvalues -- -0.48930 -0.48145 -0.46917 -0.46542 -0.44809 Beta occ. eigenvalues -- -0.43965 -0.42209 -0.41267 -0.36284 -0.33915 Beta virt. eigenvalues -- -0.06279 0.02533 0.03190 0.03781 0.04185 Beta virt. eigenvalues -- 0.05237 0.05322 0.05629 0.05912 0.06436 Beta virt. eigenvalues -- 0.06817 0.07747 0.08089 0.08297 0.08845 Beta virt. eigenvalues -- 0.09720 0.10820 0.11051 0.11131 0.11570 Beta virt. eigenvalues -- 0.11751 0.12035 0.12740 0.12982 0.13582 Beta virt. eigenvalues -- 0.13908 0.14032 0.14707 0.15139 0.15340 Beta virt. eigenvalues -- 0.15778 0.16550 0.16840 0.17052 0.17896 Beta virt. eigenvalues -- 0.18351 0.19104 0.19634 0.20012 0.20509 Beta virt. eigenvalues -- 0.21107 0.21240 0.21739 0.22454 0.22691 Beta virt. eigenvalues -- 0.23262 0.23373 0.23817 0.24033 0.24684 Beta virt. eigenvalues -- 0.24874 0.25762 0.26170 0.26655 0.27265 Beta virt. eigenvalues -- 0.27374 0.28080 0.28302 0.28570 0.29277 Beta virt. eigenvalues -- 0.29561 0.29926 0.30375 0.30851 0.31704 Beta virt. eigenvalues -- 0.32054 0.32355 0.32840 0.32928 0.34022 Beta virt. eigenvalues -- 0.34641 0.34983 0.35103 0.35641 0.36161 Beta virt. eigenvalues -- 0.36480 0.36863 0.37103 0.37735 0.38532 Beta virt. eigenvalues -- 0.38777 0.39143 0.39290 0.39389 0.40273 Beta virt. eigenvalues -- 0.40372 0.40927 0.41652 0.41694 0.42603 Beta virt. eigenvalues -- 0.42717 0.43102 0.43581 0.44103 0.44487 Beta virt. eigenvalues -- 0.45154 0.45283 0.45943 0.46094 0.46695 Beta virt. eigenvalues -- 0.47141 0.47272 0.47417 0.48096 0.48178 Beta virt. eigenvalues -- 0.48614 0.49189 0.49955 0.50369 0.50792 Beta virt. eigenvalues -- 0.51239 0.51890 0.52500 0.52814 0.53147 Beta virt. eigenvalues -- 0.53976 0.54722 0.55200 0.55347 0.55577 Beta virt. eigenvalues -- 0.56323 0.56560 0.57021 0.57494 0.57990 Beta virt. eigenvalues -- 0.58624 0.59862 0.60137 0.60661 0.61146 Beta virt. eigenvalues -- 0.61349 0.62625 0.62991 0.63588 0.64235 Beta virt. eigenvalues -- 0.64610 0.65144 0.65559 0.66318 0.66577 Beta virt. eigenvalues -- 0.66771 0.69207 0.70101 0.70519 0.70662 Beta virt. eigenvalues -- 0.71098 0.72273 0.73141 0.73807 0.74376 Beta virt. eigenvalues -- 0.74697 0.75030 0.75729 0.76511 0.77018 Beta virt. eigenvalues -- 0.77831 0.78737 0.78971 0.79117 0.80137 Beta virt. eigenvalues -- 0.80635 0.80950 0.81454 0.82202 0.82554 Beta virt. eigenvalues -- 0.82682 0.84096 0.84783 0.85036 0.85798 Beta virt. eigenvalues -- 0.86276 0.86497 0.86734 0.87063 0.88192 Beta virt. eigenvalues -- 0.89066 0.89620 0.90292 0.90893 0.91089 Beta virt. eigenvalues -- 0.91943 0.92034 0.92928 0.93369 0.93682 Beta virt. eigenvalues -- 0.93933 0.94733 0.95180 0.96503 0.97300 Beta virt. eigenvalues -- 0.97587 0.98018 0.98392 0.99029 0.99402 Beta virt. eigenvalues -- 0.99859 1.00492 1.01576 1.01874 1.02301 Beta virt. eigenvalues -- 1.02822 1.03098 1.04275 1.04850 1.05381 Beta virt. eigenvalues -- 1.06045 1.06324 1.07259 1.08080 1.08365 Beta virt. eigenvalues -- 1.09021 1.10213 1.10732 1.10964 1.11669 Beta virt. eigenvalues -- 1.12480 1.12985 1.13532 1.14049 1.14146 Beta virt. eigenvalues -- 1.14698 1.16216 1.16573 1.16991 1.17312 Beta virt. eigenvalues -- 1.19005 1.19116 1.19935 1.20477 1.20938 Beta virt. eigenvalues -- 1.22216 1.22686 1.22856 1.23503 1.24097 Beta virt. eigenvalues -- 1.24909 1.25484 1.26075 1.27198 1.27801 Beta virt. eigenvalues -- 1.28070 1.28774 1.29268 1.29504 1.30577 Beta virt. eigenvalues -- 1.30669 1.32354 1.33253 1.33576 1.34395 Beta virt. eigenvalues -- 1.35113 1.35721 1.37803 1.38237 1.38663 Beta virt. eigenvalues -- 1.39146 1.39310 1.40220 1.40934 1.41265 Beta virt. eigenvalues -- 1.42877 1.43150 1.43943 1.44165 1.45639 Beta virt. eigenvalues -- 1.46310 1.47220 1.47584 1.48626 1.49274 Beta virt. eigenvalues -- 1.50484 1.50685 1.51109 1.51367 1.51979 Beta virt. eigenvalues -- 1.52843 1.53742 1.54578 1.55054 1.55464 Beta virt. eigenvalues -- 1.56551 1.56801 1.57334 1.57712 1.58409 Beta virt. eigenvalues -- 1.58984 1.59261 1.60244 1.60926 1.61652 Beta virt. eigenvalues -- 1.62043 1.62625 1.63294 1.63486 1.63896 Beta virt. eigenvalues -- 1.64711 1.65331 1.66278 1.67084 1.67348 Beta virt. eigenvalues -- 1.67698 1.69218 1.69827 1.70355 1.70540 Beta virt. eigenvalues -- 1.71071 1.71296 1.72362 1.73219 1.73584 Beta virt. eigenvalues -- 1.74685 1.75728 1.76632 1.76834 1.77863 Beta virt. eigenvalues -- 1.78671 1.79342 1.80492 1.80999 1.81809 Beta virt. eigenvalues -- 1.82031 1.82508 1.83336 1.83699 1.84468 Beta virt. eigenvalues -- 1.86134 1.86553 1.87183 1.87543 1.88591 Beta virt. eigenvalues -- 1.90574 1.90904 1.91789 1.92908 1.93645 Beta virt. eigenvalues -- 1.94760 1.95697 1.95959 1.96957 1.98075 Beta virt. eigenvalues -- 1.99816 2.00279 2.01152 2.01813 2.02790 Beta virt. eigenvalues -- 2.03454 2.04141 2.05217 2.06919 2.08268 Beta virt. eigenvalues -- 2.08624 2.10099 2.10989 2.12012 2.12488 Beta virt. eigenvalues -- 2.12841 2.13416 2.14483 2.14887 2.15745 Beta virt. eigenvalues -- 2.16247 2.17205 2.18492 2.18623 2.19214 Beta virt. eigenvalues -- 2.20269 2.20831 2.22642 2.23153 2.23981 Beta virt. eigenvalues -- 2.25049 2.26356 2.26700 2.28273 2.29767 Beta virt. eigenvalues -- 2.30652 2.31529 2.32846 2.33964 2.34525 Beta virt. eigenvalues -- 2.34945 2.36412 2.37392 2.38185 2.38997 Beta virt. eigenvalues -- 2.39951 2.42072 2.43133 2.45380 2.45798 Beta virt. eigenvalues -- 2.47476 2.49831 2.50361 2.50836 2.52660 Beta virt. eigenvalues -- 2.54821 2.55574 2.57202 2.59488 2.59598 Beta virt. eigenvalues -- 2.60647 2.62786 2.64691 2.65447 2.67583 Beta virt. eigenvalues -- 2.68611 2.69888 2.72535 2.73457 2.74442 Beta virt. eigenvalues -- 2.75999 2.77808 2.79774 2.80332 2.81868 Beta virt. eigenvalues -- 2.84048 2.85854 2.87751 2.88568 2.90252 Beta virt. eigenvalues -- 2.91360 2.92728 2.95249 2.96736 2.99779 Beta virt. eigenvalues -- 3.02377 3.03109 3.03949 3.05227 3.06557 Beta virt. eigenvalues -- 3.10264 3.10709 3.13019 3.14060 3.17631 Beta virt. eigenvalues -- 3.19127 3.19648 3.23124 3.24319 3.24820 Beta virt. eigenvalues -- 3.26204 3.26704 3.27185 3.29601 3.30057 Beta virt. eigenvalues -- 3.31377 3.34697 3.35297 3.36383 3.36938 Beta virt. eigenvalues -- 3.37551 3.38808 3.40316 3.41754 3.42484 Beta virt. eigenvalues -- 3.43043 3.43994 3.45014 3.46647 3.47316 Beta virt. eigenvalues -- 3.48782 3.48925 3.50692 3.51911 3.52750 Beta virt. eigenvalues -- 3.54127 3.54806 3.55758 3.56509 3.57398 Beta virt. eigenvalues -- 3.58042 3.59118 3.60427 3.62263 3.63058 Beta virt. eigenvalues -- 3.63930 3.65601 3.66387 3.67079 3.68000 Beta virt. eigenvalues -- 3.68869 3.69888 3.70515 3.71560 3.71851 Beta virt. eigenvalues -- 3.73327 3.74838 3.75072 3.76028 3.76385 Beta virt. eigenvalues -- 3.77441 3.79051 3.81492 3.82779 3.83175 Beta virt. eigenvalues -- 3.84994 3.86728 3.87455 3.88847 3.90349 Beta virt. eigenvalues -- 3.91541 3.92514 3.93058 3.93958 3.96204 Beta virt. eigenvalues -- 3.97449 3.98597 3.99430 4.00407 4.01874 Beta virt. eigenvalues -- 4.02773 4.03245 4.04554 4.05255 4.05862 Beta virt. eigenvalues -- 4.06935 4.07172 4.09144 4.10462 4.11817 Beta virt. eigenvalues -- 4.12235 4.12807 4.13395 4.15347 4.17757 Beta virt. eigenvalues -- 4.19378 4.20855 4.21832 4.22698 4.24762 Beta virt. eigenvalues -- 4.26343 4.27199 4.27793 4.29704 4.30267 Beta virt. eigenvalues -- 4.31882 4.32294 4.33318 4.35433 4.36389 Beta virt. eigenvalues -- 4.37025 4.38114 4.41353 4.42651 4.44492 Beta virt. eigenvalues -- 4.45563 4.45923 4.47597 4.48245 4.50037 Beta virt. eigenvalues -- 4.51426 4.52384 4.54240 4.55614 4.57998 Beta virt. eigenvalues -- 4.59508 4.60493 4.61354 4.62850 4.63315 Beta virt. eigenvalues -- 4.63844 4.65235 4.65949 4.66324 4.67362 Beta virt. eigenvalues -- 4.69229 4.71666 4.72122 4.73311 4.74823 Beta virt. eigenvalues -- 4.76252 4.77142 4.78186 4.79962 4.80851 Beta virt. eigenvalues -- 4.82333 4.84182 4.85186 4.86826 4.86910 Beta virt. eigenvalues -- 4.88398 4.91561 4.92685 4.94324 4.94817 Beta virt. eigenvalues -- 4.96694 4.97681 4.98686 5.00822 5.01508 Beta virt. eigenvalues -- 5.03307 5.04423 5.06503 5.08212 5.08802 Beta virt. eigenvalues -- 5.10444 5.11754 5.12215 5.13446 5.15599 Beta virt. eigenvalues -- 5.16413 5.16526 5.17758 5.19388 5.22164 Beta virt. eigenvalues -- 5.23227 5.24403 5.25008 5.25293 5.27801 Beta virt. eigenvalues -- 5.28672 5.30972 5.33511 5.34940 5.35703 Beta virt. eigenvalues -- 5.38057 5.38224 5.40404 5.41821 5.43329 Beta virt. eigenvalues -- 5.43583 5.45711 5.48264 5.52025 5.53211 Beta virt. eigenvalues -- 5.54822 5.56551 5.57279 5.59217 5.62848 Beta virt. eigenvalues -- 5.64550 5.68769 5.72714 5.74566 5.79332 Beta virt. eigenvalues -- 5.82405 5.86721 5.87352 5.89434 5.92442 Beta virt. eigenvalues -- 5.93267 5.94038 5.95075 5.96205 5.97354 Beta virt. eigenvalues -- 6.02694 6.03559 6.05318 6.06844 6.09936 Beta virt. eigenvalues -- 6.12604 6.16708 6.25284 6.29977 6.30513 Beta virt. eigenvalues -- 6.33226 6.38811 6.41666 6.49455 6.52862 Beta virt. eigenvalues -- 6.54231 6.56770 6.57786 6.58978 6.60382 Beta virt. eigenvalues -- 6.61958 6.66308 6.67273 6.67838 6.69914 Beta virt. eigenvalues -- 6.70472 6.72036 6.74879 6.77107 6.78361 Beta virt. eigenvalues -- 6.82001 6.84940 6.87479 6.90103 6.93809 Beta virt. eigenvalues -- 6.95621 6.98013 6.99257 7.00982 7.03341 Beta virt. eigenvalues -- 7.07685 7.07991 7.10503 7.13212 7.14613 Beta virt. eigenvalues -- 7.17613 7.18927 7.29847 7.31561 7.35716 Beta virt. eigenvalues -- 7.41856 7.46226 7.49155 7.52636 7.57604 Beta virt. eigenvalues -- 7.63022 7.63997 7.73161 7.89769 7.99476 Beta virt. eigenvalues -- 8.00687 8.18747 8.43990 8.50053 14.56517 Beta virt. eigenvalues -- 15.39840 15.68368 15.94040 17.10856 17.39992 Beta virt. eigenvalues -- 17.76723 18.03232 18.91582 19.60680 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 7.432854 0.476502 0.444468 0.528682 -0.795336 -0.334063 2 H 0.476502 0.385824 -0.018087 0.015131 -0.078334 -0.005702 3 H 0.444468 -0.018087 0.409875 -0.000115 -0.100289 -0.052753 4 H 0.528682 0.015131 -0.000115 0.400652 -0.077233 0.002139 5 C -0.795336 -0.078334 -0.100289 -0.077233 7.848228 -0.884520 6 C -0.334063 -0.005702 -0.052753 0.002139 -0.884520 7.640445 7 H 0.110751 0.012312 -0.004409 0.006901 -0.297168 0.133900 8 C -0.129178 -0.009352 -0.012857 -0.005196 -0.179460 -0.776166 9 H -0.015928 0.000009 -0.000941 -0.000483 0.054202 -0.193629 10 H 0.002531 0.004072 -0.003870 -0.000077 -0.092212 -0.011278 11 C 0.005316 0.000273 0.001064 -0.000054 -0.029302 0.087048 12 H -0.001054 0.000014 -0.000109 0.000112 -0.000402 0.012383 13 H 0.002309 -0.000020 -0.000185 0.000124 -0.000904 -0.030254 14 H -0.000558 -0.000053 -0.000075 -0.000056 0.009560 0.027500 15 C -0.321510 -0.037882 0.012485 -0.079584 -0.610687 0.018009 16 H 0.030625 -0.001292 0.003782 0.002499 0.045006 -0.078528 17 H -0.049076 -0.010755 0.001751 -0.012492 -0.034547 -0.011749 18 H -0.071836 -0.003962 -0.002045 -0.025417 -0.223601 0.021998 19 O 0.090144 0.005940 0.021073 -0.005883 -0.736332 0.194784 20 O 0.002135 -0.000392 0.000062 0.001366 -0.031672 -0.123110 21 O 0.091471 -0.001115 0.035845 -0.005747 0.013070 -0.501116 22 O -0.019858 0.000211 -0.007773 0.002423 0.023867 -0.141669 23 H -0.033670 -0.005730 -0.019818 -0.003658 -0.049882 0.046253 7 8 9 10 11 12 1 C 0.110751 -0.129178 -0.015928 0.002531 0.005316 -0.001054 2 H 0.012312 -0.009352 0.000009 0.004072 0.000273 0.000014 3 H -0.004409 -0.012857 -0.000941 -0.003870 0.001064 -0.000109 4 H 0.006901 -0.005196 -0.000483 -0.000077 -0.000054 0.000112 5 C -0.297168 -0.179460 0.054202 -0.092212 -0.029302 -0.000402 6 C 0.133900 -0.776166 -0.193629 -0.011278 0.087048 0.012383 7 H 0.711418 -0.071181 -0.018796 0.034520 -0.007744 -0.007449 8 C -0.071181 6.867438 0.526855 0.462298 -0.147939 0.001552 9 H -0.018796 0.526855 0.530839 -0.106242 -0.052778 0.007073 10 H 0.034520 0.462298 -0.106242 0.597879 -0.031022 -0.020205 11 C -0.007744 -0.147939 -0.052778 -0.031022 6.061423 0.366649 12 H -0.007449 0.001552 0.007073 -0.020205 0.366649 0.349371 13 H -0.002074 -0.025921 -0.002385 -0.005158 0.414581 -0.006311 14 H -0.009882 -0.025470 -0.011856 0.000352 0.385941 0.006480 15 C -0.151027 0.071448 0.002455 -0.011012 -0.006412 -0.000925 16 H -0.027172 -0.013058 -0.005861 -0.006232 -0.000355 0.000028 17 H -0.022165 0.014200 -0.000514 -0.005500 -0.000080 -0.000315 18 H -0.002734 0.011032 0.000587 0.001828 0.000011 -0.000026 19 O 0.087382 -0.032148 0.002807 -0.002029 0.006936 0.000655 20 O 0.005751 0.013937 -0.001437 -0.000239 0.001807 -0.001231 21 O -0.003896 0.031665 0.002670 -0.028457 0.016141 -0.004999 22 O 0.071197 -0.013580 0.005595 -0.010008 -0.005439 0.002199 23 H -0.024403 0.037783 0.002062 0.002198 -0.003880 -0.000632 13 14 15 16 17 18 1 C 0.002309 -0.000558 -0.321510 0.030625 -0.049076 -0.071836 2 H -0.000020 -0.000053 -0.037882 -0.001292 -0.010755 -0.003962 3 H -0.000185 -0.000075 0.012485 0.003782 0.001751 -0.002045 4 H 0.000124 -0.000056 -0.079584 0.002499 -0.012492 -0.025417 5 C -0.000904 0.009560 -0.610687 0.045006 -0.034547 -0.223601 6 C -0.030254 0.027500 0.018009 -0.078528 -0.011749 0.021998 7 H -0.002074 -0.009882 -0.151027 -0.027172 -0.022165 -0.002734 8 C -0.025921 -0.025470 0.071448 -0.013058 0.014200 0.011032 9 H -0.002385 -0.011856 0.002455 -0.005861 -0.000514 0.000587 10 H -0.005158 0.000352 -0.011012 -0.006232 -0.005500 0.001828 11 C 0.414581 0.385941 -0.006412 -0.000355 -0.000080 0.000011 12 H -0.006311 0.006480 -0.000925 0.000028 -0.000315 -0.000026 13 H 0.392335 -0.001770 0.001829 0.000707 0.000228 0.000071 14 H -0.001770 0.359281 -0.000336 0.000716 0.000254 -0.000089 15 C 0.001829 -0.000336 7.171576 0.363966 0.433422 0.602071 16 H 0.000707 0.000716 0.363966 0.399556 -0.006147 -0.050764 17 H 0.000228 0.000254 0.433422 -0.006147 0.439862 -0.009659 18 H 0.000071 -0.000089 0.602071 -0.050764 -0.009659 0.596804 19 O 0.000158 0.000003 0.062670 -0.005506 -0.008784 0.006672 20 O 0.000844 -0.002733 -0.044698 0.009668 -0.008900 -0.009242 21 O 0.009413 -0.001036 -0.001784 0.003397 0.004729 -0.001442 22 O -0.001137 -0.002960 0.000188 -0.001005 -0.000756 0.000121 23 H -0.000031 -0.000502 -0.001996 -0.002080 0.001965 0.002014 19 20 21 22 23 1 C 0.090144 0.002135 0.091471 -0.019858 -0.033670 2 H 0.005940 -0.000392 -0.001115 0.000211 -0.005730 3 H 0.021073 0.000062 0.035845 -0.007773 -0.019818 4 H -0.005883 0.001366 -0.005747 0.002423 -0.003658 5 C -0.736332 -0.031672 0.013070 0.023867 -0.049882 6 C 0.194784 -0.123110 -0.501116 -0.141669 0.046253 7 H 0.087382 0.005751 -0.003896 0.071197 -0.024403 8 C -0.032148 0.013937 0.031665 -0.013580 0.037783 9 H 0.002807 -0.001437 0.002670 0.005595 0.002062 10 H -0.002029 -0.000239 -0.028457 -0.010008 0.002198 11 C 0.006936 0.001807 0.016141 -0.005439 -0.003880 12 H 0.000655 -0.001231 -0.004999 0.002199 -0.000632 13 H 0.000158 0.000844 0.009413 -0.001137 -0.000031 14 H 0.000003 -0.002733 -0.001036 -0.002960 -0.000502 15 C 0.062670 -0.044698 -0.001784 0.000188 -0.001996 16 H -0.005506 0.009668 0.003397 -0.001005 -0.002080 17 H -0.008784 -0.008900 0.004729 -0.000756 0.001965 18 H 0.006672 -0.009242 -0.001442 0.000121 0.002014 19 O 9.066693 -0.168066 0.046310 -0.036845 0.022562 20 O -0.168066 8.917872 0.019698 0.000124 0.019043 21 O 0.046310 0.019698 9.077277 -0.245023 0.029338 22 O -0.036845 0.000124 -0.245023 8.816678 0.072233 23 H 0.022562 0.019043 0.029338 0.072233 0.606481 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.039186 -0.006715 -0.012687 0.008105 -0.008668 -0.013830 2 H -0.006715 0.008477 0.005704 -0.003871 -0.004521 -0.006197 3 H -0.012687 0.005704 -0.002692 -0.001458 -0.002114 0.010269 4 H 0.008105 -0.003871 -0.001458 0.002580 0.001813 -0.003740 5 C -0.008668 -0.004521 -0.002114 0.001813 0.073269 -0.083730 6 C -0.013830 -0.006197 0.010269 -0.003740 -0.083730 0.848484 7 H 0.001639 -0.000585 -0.000844 0.000218 0.004943 -0.005176 8 C -0.001084 0.001191 0.000052 -0.000122 0.016020 -0.019091 9 H 0.000913 0.000644 0.000138 -0.000102 -0.006065 -0.005787 10 H 0.000941 -0.000130 0.000489 -0.000063 0.001123 0.000396 11 C -0.000102 0.000214 -0.000220 0.000030 -0.001098 0.007278 12 H -0.000231 0.000069 0.000070 -0.000032 -0.000543 0.001149 13 H 0.000236 -0.000078 -0.000065 0.000033 0.001545 -0.008276 14 H -0.000367 0.000038 -0.000004 -0.000004 -0.000369 0.006792 15 C -0.008518 0.001035 0.001339 -0.000952 0.005461 0.016816 16 H 0.000037 -0.000282 -0.000245 0.000051 -0.000090 -0.001406 17 H -0.001890 0.001155 0.000549 -0.000080 -0.000366 0.002967 18 H 0.001469 -0.000265 0.000084 0.000013 -0.002518 0.000856 19 O 0.002429 0.001444 0.001019 0.000565 -0.000497 0.011856 20 O 0.005052 -0.001058 -0.000824 -0.000205 0.026683 -0.128462 21 O -0.000913 0.003056 -0.000062 0.000118 0.012295 -0.122019 22 O 0.002497 -0.000904 -0.002442 0.000304 -0.001048 0.006434 23 H 0.000029 -0.000825 -0.000815 0.000222 0.002790 0.000387 7 8 9 10 11 12 1 C 0.001639 -0.001084 0.000913 0.000941 -0.000102 -0.000231 2 H -0.000585 0.001191 0.000644 -0.000130 0.000214 0.000069 3 H -0.000844 0.000052 0.000138 0.000489 -0.000220 0.000070 4 H 0.000218 -0.000122 -0.000102 -0.000063 0.000030 -0.000032 5 C 0.004943 0.016020 -0.006065 0.001123 -0.001098 -0.000543 6 C -0.005176 -0.019091 -0.005787 0.000396 0.007278 0.001149 7 H -0.041797 0.003927 0.003732 -0.001709 -0.000352 -0.000203 8 C 0.003927 -0.048709 0.000678 0.001213 0.000685 0.000896 9 H 0.003732 0.000678 -0.001264 0.005387 0.000173 -0.000066 10 H -0.001709 0.001213 0.005387 0.001268 0.001713 0.000294 11 C -0.000352 0.000685 0.000173 0.001713 0.006228 0.000198 12 H -0.000203 0.000896 -0.000066 0.000294 0.000198 -0.000064 13 H 0.000690 0.002444 0.000250 -0.001006 -0.000286 -0.000403 14 H 0.000014 -0.001365 -0.000421 0.000604 -0.001001 -0.000033 15 C -0.005566 0.002015 -0.000530 0.000206 -0.000079 0.000068 16 H 0.000087 0.000739 -0.000719 0.000504 0.000126 -0.000063 17 H -0.001195 -0.000461 0.000801 -0.000239 0.000069 0.000074 18 H -0.000139 0.000159 -0.000065 0.000113 -0.000073 -0.000007 19 O 0.001591 -0.001449 0.000390 0.000071 0.000125 0.000080 20 O -0.052821 0.006367 -0.000344 0.000123 -0.000239 -0.000404 21 O 0.003326 0.013040 0.000870 0.000703 -0.000314 -0.000666 22 O 0.001095 -0.000247 -0.000223 0.000262 -0.000452 0.000153 23 H -0.000859 0.000140 -0.000154 0.000002 -0.000036 -0.000016 13 14 15 16 17 18 1 C 0.000236 -0.000367 -0.008518 0.000037 -0.001890 0.001469 2 H -0.000078 0.000038 0.001035 -0.000282 0.001155 -0.000265 3 H -0.000065 -0.000004 0.001339 -0.000245 0.000549 0.000084 4 H 0.000033 -0.000004 -0.000952 0.000051 -0.000080 0.000013 5 C 0.001545 -0.000369 0.005461 -0.000090 -0.000366 -0.002518 6 C -0.008276 0.006792 0.016816 -0.001406 0.002967 0.000856 7 H 0.000690 0.000014 -0.005566 0.000087 -0.001195 -0.000139 8 C 0.002444 -0.001365 0.002015 0.000739 -0.000461 0.000159 9 H 0.000250 -0.000421 -0.000530 -0.000719 0.000801 -0.000065 10 H -0.001006 0.000604 0.000206 0.000504 -0.000239 0.000113 11 C -0.000286 -0.001001 -0.000079 0.000126 0.000069 -0.000073 12 H -0.000403 -0.000033 0.000068 -0.000063 0.000074 -0.000007 13 H 0.000860 -0.000804 -0.000415 0.000043 -0.000130 0.000002 14 H -0.000804 0.001307 0.000134 -0.000060 0.000047 -0.000031 15 C -0.000415 0.000134 -0.002480 0.000718 -0.000758 -0.002292 16 H 0.000043 -0.000060 0.000718 0.000820 -0.000607 0.000788 17 H -0.000130 0.000047 -0.000758 -0.000607 0.001822 -0.001563 18 H 0.000002 -0.000031 -0.002292 0.000788 -0.001563 0.002622 19 O -0.000149 0.000176 -0.006439 0.000172 0.000240 -0.001123 20 O 0.000847 -0.001702 0.004567 0.000824 -0.000343 0.001976 21 O 0.001931 -0.001031 -0.001194 0.000474 -0.000283 -0.000053 22 O 0.000063 -0.000007 -0.000062 -0.000038 -0.000048 0.000023 23 H 0.000034 -0.000040 0.000000 -0.000014 -0.000083 0.000068 19 20 21 22 23 1 C 0.002429 0.005052 -0.000913 0.002497 0.000029 2 H 0.001444 -0.001058 0.003056 -0.000904 -0.000825 3 H 0.001019 -0.000824 -0.000062 -0.002442 -0.000815 4 H 0.000565 -0.000205 0.000118 0.000304 0.000222 5 C -0.000497 0.026683 0.012295 -0.001048 0.002790 6 C 0.011856 -0.128462 -0.122019 0.006434 0.000387 7 H 0.001591 -0.052821 0.003326 0.001095 -0.000859 8 C -0.001449 0.006367 0.013040 -0.000247 0.000140 9 H 0.000390 -0.000344 0.000870 -0.000223 -0.000154 10 H 0.000071 0.000123 0.000703 0.000262 0.000002 11 C 0.000125 -0.000239 -0.000314 -0.000452 -0.000036 12 H 0.000080 -0.000404 -0.000666 0.000153 -0.000016 13 H -0.000149 0.000847 0.001931 0.000063 0.000034 14 H 0.000176 -0.001702 -0.001031 -0.000007 -0.000040 15 C -0.006439 0.004567 -0.001194 -0.000062 0.000000 16 H 0.000172 0.000824 0.000474 -0.000038 -0.000014 17 H 0.000240 -0.000343 -0.000283 -0.000048 -0.000083 18 H -0.001123 0.001976 -0.000053 0.000023 0.000068 19 O 0.012567 -0.021516 0.000771 -0.002139 -0.001323 20 O -0.021516 0.515552 0.016319 -0.001699 0.001425 21 O 0.000771 0.016319 0.231902 -0.016558 -0.004321 22 O -0.002139 -0.001699 -0.016558 0.037136 0.003774 23 H -0.001323 0.001425 -0.004321 0.003774 -0.001059 Mulliken charges and spin densities: 1 2 1 C -1.445721 0.007530 2 H 0.272392 -0.002404 3 H 0.292921 -0.004758 4 H 0.255966 0.003423 5 C 2.227950 0.034316 6 C 0.960079 0.515970 7 H 0.475968 -0.089983 8 C -0.596704 -0.022964 9 H 0.275695 -0.001763 10 H 0.227860 0.012266 11 C -1.062186 0.012586 12 H 0.297142 0.000319 13 H 0.253550 -0.002634 14 H 0.267290 0.001873 15 C -1.472267 0.003075 16 H 0.338050 0.001858 17 H 0.285027 -0.000321 18 H 0.157610 0.000043 19 O -0.619195 -0.001138 20 O -0.600586 0.370116 21 O -0.586408 0.137390 22 O -0.508783 0.025873 23 H 0.304350 -0.000672 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.624442 0.003790 5 C 2.227950 0.034316 6 C 0.960079 0.515970 8 C -0.093149 -0.012462 11 C -0.244203 0.012144 15 C -0.691580 0.004655 19 O -0.619195 -0.001138 20 O -0.124619 0.280134 21 O -0.586408 0.137390 22 O -0.204433 0.025201 APT charges: 1 1 C -2.391021 2 H 0.570558 3 H 0.474205 4 H 0.857147 5 C 1.814887 6 C 0.028118 7 H 0.633244 8 C -0.852198 9 H 0.581784 10 H 0.628362 11 C -2.476358 12 H 0.557307 13 H 1.002438 14 H 0.478071 15 C -2.462590 16 H 0.546443 17 H 0.655299 18 H 0.722603 19 O -0.275536 20 O -0.608781 21 O -0.195365 22 O -0.807651 23 H 0.519035 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.489112 5 C 1.814887 6 C 0.028118 8 C 0.357948 11 C -0.438542 15 C -0.538245 19 O -0.275536 20 O 0.024463 21 O -0.195365 22 O -0.288615 Electronic spatial extent (au): = 1496.6774 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.8425 Y= -3.4139 Z= -2.1376 Tot= 4.1151 Quadrupole moment (field-independent basis, Debye-Ang): XX= -59.8586 YY= -63.9631 ZZ= -64.8029 XY= 1.6143 XZ= -4.4099 YZ= 0.8535 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.0163 YY= -1.0882 ZZ= -1.9280 XY= 1.6143 XZ= -4.4099 YZ= 0.8535 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.6628 YYY= 0.9511 ZZZ= -5.1601 XYY= 6.9821 XXY= 0.3281 XXZ= -4.2952 XZZ= -3.2244 YZZ= 1.0996 YYZ= 3.9657 XYZ= -1.2266 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -948.0808 YYYY= -596.0112 ZZZZ= -396.4719 XXXY= -1.9959 XXXZ= 2.7711 YYYX= 12.0451 YYYZ= 3.4137 ZZZX= -2.2683 ZZZY= -2.5223 XXYY= -245.6593 XXZZ= -228.4617 YYZZ= -160.3178 XXYZ= -0.4452 YYXZ= 6.5148 ZZXY= -0.3452 N-N= 6.221738213760D+02 E-N=-2.501415245295D+03 KE= 5.336459006952D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 110.500 3.359 107.487 7.152 -0.306 112.488 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00238 2.67748 0.95539 0.89311 2 H(1) 0.00017 0.73916 0.26375 0.24656 3 H(1) -0.00021 -0.92550 -0.33024 -0.30871 4 H(1) 0.00192 8.56654 3.05675 2.85749 5 C(13) -0.01145 -12.87264 -4.59328 -4.29385 6 C(13) 0.04916 55.26007 19.71817 18.43278 7 H(1) -0.01081 -48.32731 -17.24439 -16.12026 8 C(13) -0.00828 -9.30858 -3.32153 -3.10501 9 H(1) 0.00132 5.91680 2.11126 1.97363 10 H(1) 0.01206 53.89908 19.23253 17.97880 11 C(13) 0.00675 7.58283 2.70574 2.52936 12 H(1) -0.00022 -0.97687 -0.34857 -0.32585 13 H(1) -0.00030 -1.31874 -0.47056 -0.43988 14 H(1) -0.00015 -0.69098 -0.24656 -0.23049 15 C(13) -0.00054 -0.60192 -0.21478 -0.20078 16 H(1) -0.00014 -0.63200 -0.22551 -0.21081 17 H(1) 0.00023 1.00943 0.36019 0.33671 18 H(1) 0.00094 4.19224 1.49590 1.39838 19 O(17) 0.03900 -23.64455 -8.43696 -7.88697 20 O(17) 0.04168 -25.26751 -9.01607 -8.42833 21 O(17) 0.02443 -14.80794 -5.28384 -4.93940 22 O(17) 0.00607 -3.67707 -1.31207 -1.22654 23 H(1) -0.00079 -3.53396 -1.26101 -1.17880 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001280 -0.007999 0.006719 2 Atom -0.001674 -0.003309 0.004982 3 Atom 0.001202 -0.003042 0.001840 4 Atom 0.002276 -0.002805 0.000529 5 Atom 0.090545 -0.051751 -0.038793 6 Atom -0.285908 -0.260378 0.546286 7 Atom 0.014353 -0.086156 0.071803 8 Atom 0.001250 -0.003898 0.002648 9 Atom -0.002320 0.008176 -0.005856 10 Atom -0.000312 -0.000584 0.000896 11 Atom 0.015844 -0.006624 -0.009220 12 Atom 0.006776 -0.003176 -0.003601 13 Atom 0.003646 -0.001324 -0.002322 14 Atom 0.006552 -0.004514 -0.002038 15 Atom -0.002601 0.005579 -0.002978 16 Atom -0.003631 0.007527 -0.003896 17 Atom -0.002654 0.005366 -0.002712 18 Atom 0.000480 0.001581 -0.002061 19 Atom 0.042478 0.059639 -0.102117 20 Atom 1.153670 -0.820499 -0.333171 21 Atom -0.165550 -0.417612 0.583162 22 Atom -0.103002 0.011612 0.091390 23 Atom -0.000146 0.001872 -0.001726 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.002365 -0.012918 -0.003414 2 Atom -0.001394 -0.003266 0.002823 3 Atom 0.000818 -0.005379 -0.002471 4 Atom -0.001309 -0.002838 0.000153 5 Atom -0.001113 0.022088 0.000799 6 Atom -0.012539 -0.085916 0.172032 7 Atom 0.021017 0.109658 0.024261 8 Atom 0.007283 0.007516 0.006380 9 Atom 0.007759 0.000016 0.000552 10 Atom 0.004841 0.004349 0.004606 11 Atom -0.002073 -0.000836 0.000378 12 Atom -0.000603 0.001413 -0.000565 13 Atom 0.002448 0.000236 0.000165 14 Atom 0.001526 -0.003713 -0.000221 15 Atom -0.006840 0.001751 -0.000747 16 Atom -0.003369 0.001511 -0.000645 17 Atom -0.002244 -0.000385 0.002780 18 Atom -0.003779 -0.000860 0.001263 19 Atom -0.125286 0.055480 -0.016463 20 Atom -0.221853 0.977317 -0.106089 21 Atom 0.023013 -0.475557 -0.032484 22 Atom -0.080491 -0.024884 0.168288 23 Atom 0.003768 0.007833 -0.005679 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0093 -1.254 -0.447 -0.418 0.6660 0.4104 0.6229 1 C(13) Bbb -0.0085 -1.143 -0.408 -0.381 -0.4136 0.8981 -0.1494 Bcc 0.0179 2.397 0.855 0.800 -0.6207 -0.1581 0.7679 Baa -0.0043 -2.283 -0.815 -0.761 0.2595 0.9455 -0.1967 2 H(1) Bbb -0.0030 -1.586 -0.566 -0.529 0.8927 -0.1572 0.4223 Bcc 0.0073 3.869 1.381 1.291 -0.3684 0.2852 0.8849 Baa -0.0048 -2.564 -0.915 -0.855 0.4600 0.6436 0.6116 3 H(1) Bbb -0.0026 -1.408 -0.503 -0.470 -0.6017 0.7326 -0.3184 Bcc 0.0074 3.973 1.418 1.325 -0.6530 -0.2215 0.7243 Baa -0.0032 -1.725 -0.616 -0.576 0.3264 0.9219 0.2087 4 H(1) Bbb -0.0013 -0.703 -0.251 -0.234 0.4963 -0.3550 0.7922 Bcc 0.0046 2.428 0.866 0.810 0.8044 -0.1550 -0.5735 Baa -0.0519 -6.959 -2.483 -2.321 0.0233 0.9947 -0.1003 5 C(13) Bbb -0.0424 -5.684 -2.028 -1.896 -0.1622 0.1027 0.9814 Bcc 0.0942 12.643 4.511 4.217 0.9865 -0.0066 0.1638 Baa -0.2999 -40.248 -14.361 -13.425 -0.6652 0.7156 -0.2130 6 C(13) Bbb -0.2901 -38.927 -13.890 -12.985 0.7401 0.6696 -0.0617 Bcc 0.5900 79.175 28.252 26.410 -0.0985 0.1987 0.9751 Baa -0.0905 -48.275 -17.226 -16.103 -0.1486 0.9878 -0.0473 7 H(1) Bbb -0.0701 -37.413 -13.350 -12.480 0.7809 0.0879 -0.6184 Bcc 0.1606 85.688 30.576 28.582 0.6067 0.1288 0.7844 Baa -0.0092 -1.232 -0.440 -0.411 -0.4901 0.8584 -0.1516 8 C(13) Bbb -0.0054 -0.718 -0.256 -0.240 -0.6177 -0.2193 0.7552 Bcc 0.0145 1.951 0.696 0.651 0.6150 0.4637 0.6378 Baa -0.0065 -3.484 -1.243 -1.162 0.8241 -0.4478 0.3468 9 H(1) Bbb -0.0058 -3.083 -1.100 -1.029 -0.3185 0.1400 0.9375 Bcc 0.0123 6.567 2.343 2.191 0.4684 0.8831 0.0272 Baa -0.0053 -2.842 -1.014 -0.948 -0.6295 0.7665 -0.1274 10 H(1) Bbb -0.0039 -2.074 -0.740 -0.692 -0.5360 -0.3097 0.7854 Bcc 0.0092 4.916 1.754 1.640 0.5625 0.5627 0.6058 Baa -0.0093 -1.246 -0.445 -0.416 0.0229 -0.1229 0.9922 11 C(13) Bbb -0.0068 -0.909 -0.325 -0.303 0.0950 0.9882 0.1203 Bcc 0.0161 2.156 0.769 0.719 0.9952 -0.0915 -0.0343 Baa -0.0041 -2.167 -0.773 -0.723 -0.0853 0.4937 0.8655 12 H(1) Bbb -0.0029 -1.573 -0.561 -0.525 0.1239 0.8671 -0.4824 Bcc 0.0070 3.740 1.335 1.248 0.9886 -0.0660 0.1351 Baa -0.0024 -1.277 -0.456 -0.426 0.2348 -0.6491 0.7236 13 H(1) Bbb -0.0023 -1.209 -0.432 -0.403 -0.3006 0.6595 0.6890 Bcc 0.0047 2.487 0.887 0.829 0.9244 0.3793 0.0403 Baa -0.0048 -2.546 -0.908 -0.849 -0.1885 0.9658 -0.1780 14 H(1) Bbb -0.0033 -1.784 -0.636 -0.595 0.3105 0.2306 0.9222 Bcc 0.0081 4.329 1.545 1.444 0.9317 0.1186 -0.3433 Baa -0.0068 -0.918 -0.327 -0.306 0.8440 0.4471 -0.2962 15 C(13) Bbb -0.0028 -0.376 -0.134 -0.125 0.2009 0.2484 0.9476 Bcc 0.0096 1.294 0.462 0.432 -0.4972 0.8593 -0.1199 Baa -0.0056 -2.981 -1.064 -0.994 0.7659 0.1662 -0.6211 16 H(1) Bbb -0.0030 -1.581 -0.564 -0.527 0.5811 0.2345 0.7793 Bcc 0.0086 4.562 1.628 1.522 -0.2752 0.9578 -0.0830 Baa -0.0037 -1.992 -0.711 -0.664 -0.4628 -0.3614 0.8094 17 H(1) Bbb -0.0030 -1.621 -0.578 -0.541 0.8553 0.0581 0.5149 Bcc 0.0068 3.613 1.289 1.205 -0.2331 0.9306 0.2822 Baa -0.0029 -1.521 -0.543 -0.507 0.6668 0.6646 -0.3372 18 H(1) Bbb -0.0023 -1.236 -0.441 -0.412 0.3872 0.0776 0.9187 Bcc 0.0052 2.758 0.984 0.920 -0.6367 0.7432 0.2056 Baa -0.1268 9.173 3.273 3.060 -0.4509 -0.2268 0.8633 19 O(17) Bbb -0.0586 4.243 1.514 1.415 0.5706 0.6705 0.4742 Bcc 0.1854 -13.415 -4.787 -4.475 -0.6864 0.7064 -0.1729 Baa -0.8453 61.164 21.825 20.402 0.1431 0.9873 -0.0685 20 O(17) Bbb -0.8172 59.135 21.101 19.725 -0.4295 0.1243 0.8945 Bcc 1.6625 -120.300 -42.926 -40.128 0.8916 -0.0985 0.4419 Baa -0.4206 30.435 10.860 10.152 -0.2472 0.9651 -0.0859 21 O(17) Bbb -0.3947 28.558 10.190 9.526 0.8650 0.2598 0.4293 Bcc 0.8153 -58.993 -21.050 -19.678 -0.4367 -0.0318 0.8991 Baa -0.1662 12.026 4.291 4.011 0.6792 0.6428 -0.3543 22 O(17) Bbb -0.0726 5.255 1.875 1.753 0.7055 -0.4384 0.5569 Bcc 0.2388 -17.281 -6.166 -5.764 -0.2026 0.6282 0.7512 Baa -0.0121 -6.444 -2.299 -2.150 -0.5861 0.4363 0.6828 23 H(1) Bbb 0.0048 2.535 0.905 0.846 0.5602 0.8270 -0.0475 Bcc 0.0073 3.909 1.395 1.304 0.5854 -0.3547 0.7291 --------------------------------------------------------------------------------- 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 -0.001166614 -0.000620770 0.000652290 2 1 0.001327445 0.001840693 0.003033483 3 1 0.000076002 -0.003134625 0.001487797 4 1 -0.003941104 0.000523423 0.000813110 5 6 0.002844830 0.004232664 0.006867986 6 6 -0.001185186 0.006021167 -0.009254795 7 1 0.009991877 0.000533100 0.006477645 8 6 0.000318362 0.000215956 0.000817323 9 1 -0.000646278 0.003243275 -0.001385429 10 1 0.001129221 0.001382169 0.003957640 11 6 0.001089758 -0.000227455 -0.000004319 12 1 0.001476714 -0.003228516 0.001620894 13 1 0.003260660 0.002756003 0.000554052 14 1 0.000428288 -0.000805255 -0.003919134 15 6 0.000034931 0.001040457 -0.000610487 16 1 0.000689118 0.001381272 -0.003141441 17 1 0.001315137 0.002752377 0.002079912 18 1 -0.003744960 0.001247050 -0.000052359 19 8 -0.012762078 -0.006757885 0.006393286 20 8 -0.001892576 -0.000478705 -0.020626992 21 8 0.010637724 0.002437508 0.008327763 22 8 -0.000775377 -0.017501233 0.000550012 23 1 -0.008505895 0.003147329 -0.004638236 ------------------------------------------------------------------- Cartesian Forces: Max 0.020626992 RMS 0.005091002 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017494499 RMS 0.003612869 Search for a saddle point. Step number 1 out of a maximum of 131 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.07353 0.00103 0.00156 0.00220 0.00336 Eigenvalues --- 0.00618 0.00750 0.01663 0.02716 0.03180 Eigenvalues --- 0.03291 0.03442 0.03803 0.04307 0.04392 Eigenvalues --- 0.04459 0.04510 0.04553 0.04634 0.06120 Eigenvalues --- 0.06602 0.06930 0.07168 0.08293 0.09480 Eigenvalues --- 0.10666 0.11884 0.12032 0.12151 0.12414 Eigenvalues --- 0.14132 0.14219 0.14548 0.14758 0.15296 Eigenvalues --- 0.16043 0.17254 0.18715 0.19692 0.20321 Eigenvalues --- 0.21366 0.21957 0.23970 0.25196 0.27261 Eigenvalues --- 0.27665 0.29791 0.30857 0.31686 0.32412 Eigenvalues --- 0.32879 0.33081 0.33177 0.33228 0.33379 Eigenvalues --- 0.33534 0.33733 0.33933 0.34076 0.34166 Eigenvalues --- 0.34974 0.40581 0.61392 Eigenvectors required to have negative eigenvalues: R11 R8 R21 A13 D43 1 0.73784 -0.60021 -0.11919 0.10993 -0.09237 A19 R5 A39 D34 D12 1 -0.08430 0.06692 -0.06156 0.05691 0.05365 RFO step: Lambda0=7.521545288D-04 Lambda=-4.97184089D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02532853 RMS(Int)= 0.00014575 Iteration 2 RMS(Cart)= 0.00015172 RMS(Int)= 0.00004216 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00004216 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06983 -0.00373 0.00000 -0.01118 -0.01118 2.05865 R2 2.06423 -0.00338 0.00000 -0.00955 -0.00955 2.05468 R3 2.07017 -0.00399 0.00000 -0.01140 -0.01140 2.05876 R4 2.88678 -0.00707 0.00000 -0.01990 -0.01990 2.86688 R5 2.97366 -0.00910 0.00000 -0.01215 -0.01202 2.96164 R6 2.88985 -0.00682 0.00000 -0.01768 -0.01768 2.87217 R7 2.75951 -0.01026 0.00000 -0.04260 -0.04260 2.71690 R8 2.55715 -0.00126 0.00000 -0.07982 -0.07979 2.47735 R9 2.86723 -0.00774 0.00000 -0.02014 -0.02014 2.84709 R10 2.59818 -0.01257 0.00000 -0.02222 -0.02222 2.57596 R11 2.39521 -0.01208 0.00000 0.04700 0.04693 2.44214 R12 2.06797 -0.00357 0.00000 -0.01140 -0.01140 2.05656 R13 2.08178 -0.00421 0.00000 -0.01219 -0.01219 2.06959 R14 2.90336 -0.00660 0.00000 -0.02135 -0.02135 2.88201 R15 2.06607 -0.00387 0.00000 -0.01102 -0.01102 2.05505 R16 2.07035 -0.00429 0.00000 -0.01245 -0.01245 2.05790 R17 2.07142 -0.00398 0.00000 -0.01125 -0.01125 2.06017 R18 2.06510 -0.00341 0.00000 -0.00991 -0.00991 2.05518 R19 2.06908 -0.00362 0.00000 -0.01123 -0.01123 2.05785 R20 2.06938 -0.00391 0.00000 -0.01112 -0.01112 2.05826 R21 2.71837 -0.01478 0.00000 -0.07685 -0.07695 2.64142 R22 2.74700 -0.01749 0.00000 -0.06804 -0.06804 2.67895 R23 1.87307 -0.01008 0.00000 -0.02714 -0.02714 1.84594 A1 1.89070 0.00073 0.00000 0.00170 0.00170 1.89240 A2 1.88632 0.00068 0.00000 0.00253 0.00253 1.88886 A3 1.91285 -0.00059 0.00000 -0.00371 -0.00371 1.90914 A4 1.90051 0.00085 0.00000 0.00252 0.00252 1.90303 A5 1.95831 -0.00082 0.00000 -0.00204 -0.00204 1.95627 A6 1.91364 -0.00077 0.00000 -0.00077 -0.00078 1.91286 A7 1.99534 -0.00096 0.00000 -0.00729 -0.00739 1.98794 A8 1.95293 0.00077 0.00000 -0.00252 -0.00262 1.95031 A9 1.86393 0.00017 0.00000 0.01168 0.01166 1.87559 A10 1.96339 -0.00034 0.00000 -0.00705 -0.00711 1.95628 A11 1.75915 0.00056 0.00000 0.00002 0.00015 1.75930 A12 1.91516 -0.00019 0.00000 0.00765 0.00761 1.92276 A13 1.52327 -0.00166 0.00000 0.00382 0.00388 1.52715 A14 2.10168 0.00010 0.00000 -0.01412 -0.01421 2.08747 A15 2.01700 0.00011 0.00000 0.00177 0.00169 2.01870 A16 2.01695 0.00082 0.00000 -0.00564 -0.00573 2.01123 A17 1.89588 0.00012 0.00000 0.01497 0.01493 1.91081 A18 1.88184 0.00029 0.00000 0.00223 0.00226 1.88409 A19 2.35058 -0.00228 0.00000 -0.01947 -0.01941 2.33117 A20 1.87792 0.00053 0.00000 0.00377 0.00377 1.88169 A21 1.90571 -0.00028 0.00000 -0.00508 -0.00506 1.90065 A22 1.98835 -0.00167 0.00000 -0.00878 -0.00878 1.97957 A23 1.85849 -0.00008 0.00000 0.00273 0.00272 1.86121 A24 1.91413 0.00043 0.00000 0.00037 0.00037 1.91450 A25 1.91451 0.00115 0.00000 0.00761 0.00758 1.92209 A26 1.94641 -0.00049 0.00000 -0.00137 -0.00138 1.94503 A27 1.91885 -0.00019 0.00000 0.00344 0.00344 1.92230 A28 1.93661 -0.00065 0.00000 -0.00524 -0.00524 1.93137 A29 1.89012 0.00042 0.00000 0.00115 0.00115 1.89127 A30 1.88469 0.00049 0.00000 0.00041 0.00040 1.88509 A31 1.88535 0.00047 0.00000 0.00179 0.00180 1.88715 A32 1.94637 -0.00083 0.00000 -0.00269 -0.00270 1.94367 A33 1.94067 -0.00081 0.00000 -0.00429 -0.00430 1.93637 A34 1.89357 -0.00036 0.00000 -0.00105 -0.00105 1.89251 A35 1.90575 0.00072 0.00000 0.00164 0.00162 1.90738 A36 1.88757 0.00072 0.00000 0.00420 0.00421 1.89178 A37 1.88821 0.00064 0.00000 0.00258 0.00258 1.89079 A38 1.82985 0.00065 0.00000 0.00476 0.00466 1.83451 A39 1.61404 0.00273 0.00000 0.00607 0.00589 1.61993 A40 2.01702 -0.00677 0.00000 -0.00694 -0.00694 2.01008 A41 1.81866 -0.00273 0.00000 0.01179 0.01179 1.83045 D1 -1.21528 0.00035 0.00000 0.01604 0.01605 -1.19923 D2 1.04243 -0.00029 0.00000 -0.00272 -0.00271 1.03972 D3 3.13839 0.00004 0.00000 0.01264 0.01262 -3.13217 D4 0.88592 0.00033 0.00000 0.01433 0.01435 0.90026 D5 -3.13956 -0.00030 0.00000 -0.00443 -0.00442 3.13921 D6 -1.04360 0.00003 0.00000 0.01093 0.01092 -1.03269 D7 3.00005 0.00033 0.00000 0.01564 0.01565 3.01570 D8 -1.02543 -0.00031 0.00000 -0.00312 -0.00311 -1.02854 D9 1.07053 0.00002 0.00000 0.01224 0.01222 1.08276 D10 -2.57885 0.00032 0.00000 -0.01348 -0.01347 -2.59231 D11 1.64084 0.00039 0.00000 -0.00554 -0.00551 1.63532 D12 -0.66995 -0.00034 0.00000 0.00530 0.00532 -0.66463 D13 1.45186 0.00040 0.00000 0.00314 0.00312 1.45498 D14 -0.61164 0.00047 0.00000 0.01108 0.01108 -0.60057 D15 -2.92243 -0.00026 0.00000 0.02191 0.02191 -2.90052 D16 -0.58671 0.00045 0.00000 -0.00278 -0.00279 -0.58950 D17 -2.65022 0.00052 0.00000 0.00516 0.00517 -2.64505 D18 1.32218 -0.00021 0.00000 0.01599 0.01600 1.33819 D19 3.10021 0.00066 0.00000 0.01762 0.01761 3.11783 D20 -1.05138 0.00042 0.00000 0.01478 0.01478 -1.03660 D21 1.02311 0.00050 0.00000 0.01472 0.01472 1.03783 D22 -0.90868 -0.00029 0.00000 -0.00097 -0.00100 -0.90968 D23 1.22292 -0.00054 0.00000 -0.00381 -0.00384 1.21908 D24 -2.98578 -0.00045 0.00000 -0.00386 -0.00389 -2.98967 D25 1.03448 0.00009 0.00000 -0.00033 -0.00030 1.03418 D26 -3.11711 -0.00016 0.00000 -0.00317 -0.00313 -3.12025 D27 -1.04263 -0.00007 0.00000 -0.00322 -0.00319 -1.04582 D28 2.89340 -0.00022 0.00000 0.00407 0.00408 2.89748 D29 0.80415 0.00052 0.00000 0.00762 0.00768 0.81183 D30 -1.26972 0.00070 0.00000 0.01248 0.01255 -1.25717 D31 0.29325 0.00002 0.00000 -0.00414 -0.00408 0.28916 D32 2.43343 -0.00055 0.00000 -0.01954 -0.01953 2.41391 D33 -1.73301 0.00047 0.00000 -0.00904 -0.00908 -1.74209 D34 0.83793 -0.00065 0.00000 0.00818 0.00823 0.84616 D35 -1.17245 -0.00069 0.00000 0.00556 0.00563 -1.16682 D36 2.96385 -0.00080 0.00000 0.00567 0.00571 2.96956 D37 -0.95443 0.00089 0.00000 0.01594 0.01587 -0.93857 D38 -2.96481 0.00085 0.00000 0.01332 0.01326 -2.95155 D39 1.17150 0.00073 0.00000 0.01343 0.01335 1.18484 D40 -3.07871 -0.00004 0.00000 -0.00138 -0.00136 -3.08008 D41 1.19409 -0.00008 0.00000 -0.00400 -0.00397 1.19013 D42 -0.95279 -0.00019 0.00000 -0.00389 -0.00388 -0.95667 D43 -0.92441 0.00172 0.00000 -0.00921 -0.00930 -0.93371 D44 0.75224 -0.00012 0.00000 0.00370 0.00374 0.75598 D45 2.94995 0.00115 0.00000 0.00779 0.00784 2.95779 D46 0.17014 -0.00007 0.00000 0.00550 0.00548 0.17562 D47 1.09364 -0.00025 0.00000 -0.00159 -0.00160 1.09204 D48 -3.09278 -0.00016 0.00000 0.00126 0.00125 -3.09153 D49 -1.00824 -0.00010 0.00000 0.00239 0.00237 -1.00587 D50 -3.08375 -0.00039 0.00000 -0.00242 -0.00242 -3.08618 D51 -0.98699 -0.00030 0.00000 0.00043 0.00043 -0.98656 D52 1.09755 -0.00024 0.00000 0.00156 0.00155 1.09910 D53 -1.04843 0.00043 0.00000 0.00550 0.00552 -1.04291 D54 1.04834 0.00052 0.00000 0.00836 0.00837 1.05671 D55 3.13287 0.00058 0.00000 0.00949 0.00950 -3.14082 D56 -0.58620 -0.00045 0.00000 -0.00852 -0.00847 -0.59467 D57 0.22897 0.00056 0.00000 0.02114 0.02114 0.25011 Item Value Threshold Converged? Maximum Force 0.017494 0.000450 NO RMS Force 0.003613 0.000300 NO Maximum Displacement 0.078263 0.001800 NO RMS Displacement 0.025362 0.001200 NO Predicted change in Energy=-2.161643D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.494577 -0.141369 -1.616664 2 1 0 0.977910 -0.743077 -2.363507 3 1 0 1.358404 0.908005 -1.866598 4 1 0 2.556199 -0.382134 -1.660158 5 6 0 0.953223 -0.474574 -0.239181 6 6 0 -0.523130 -0.003157 -0.006034 7 1 0 -0.210216 0.162373 1.256224 8 6 0 -1.659167 -0.957918 -0.266299 9 1 0 -1.422571 -1.899063 0.226283 10 1 0 -1.706230 -1.169026 -1.339907 11 6 0 -3.007749 -0.444387 0.227184 12 1 0 -3.298525 0.467963 -0.288270 13 1 0 -3.779079 -1.194399 0.058549 14 1 0 -2.970370 -0.230592 1.295554 15 6 0 1.144521 -1.943545 0.100796 16 1 0 0.776035 -2.170542 1.098529 17 1 0 0.637751 -2.579874 -0.623162 18 1 0 2.209694 -2.168664 0.068401 19 8 0 1.652033 0.348893 0.709826 20 8 0 0.911681 0.251566 1.891433 21 8 0 -0.852034 1.200648 -0.554509 22 8 0 0.000469 2.276994 -0.201772 23 1 0 0.789228 1.854256 0.189820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089391 0.000000 3 H 1.087288 1.765720 0.000000 4 H 1.089449 1.765213 1.772509 0.000000 5 C 1.517086 2.141370 2.173519 2.144120 0.000000 6 C 2.585415 2.891069 2.798586 3.515965 1.567230 7 H 3.354409 3.915857 3.573311 4.056454 1.998882 8 C 3.526520 3.376183 3.892089 4.477017 2.656866 9 H 3.872428 3.715592 4.471421 4.657289 2.808954 10 H 3.373106 2.904100 3.739444 4.346270 2.960836 11 C 4.874684 4.763022 5.027542 5.875666 3.988447 12 H 5.010963 4.905214 4.936775 6.073099 4.355244 13 H 5.632643 5.357144 5.875375 6.614338 4.795986 14 H 5.331484 5.407428 5.480318 6.269143 4.220133 15 C 2.513971 2.746211 3.470983 2.744412 1.519886 16 H 3.464985 3.750214 4.313767 3.738681 2.167295 17 H 2.769027 2.553103 3.772370 3.096105 2.163158 18 H 2.731440 3.076323 3.732936 2.509914 2.131494 19 O 2.382793 3.330498 2.652694 2.639837 1.437723 20 O 3.577836 4.370150 3.840998 3.964821 2.251337 21 O 2.904440 3.224785 2.587133 3.917105 2.482893 22 O 3.175336 3.840484 2.547501 3.966056 2.912090 23 H 2.782700 3.647084 2.334139 3.397947 2.373687 6 7 8 9 10 6 C 0.000000 7 H 1.310958 0.000000 8 C 1.506614 2.381719 0.000000 9 H 2.111261 2.603863 1.088287 0.000000 10 H 2.130303 3.278807 1.095178 1.751104 0.000000 11 C 2.534247 3.041920 1.525095 2.151481 2.162135 12 H 2.829210 3.466482 2.172813 3.063785 2.514175 13 H 3.467627 4.001505 2.157656 2.465323 2.500605 14 H 2.781158 2.788264 2.165096 2.514521 3.069912 15 C 2.560777 2.757756 2.994476 2.570542 3.286683 16 H 2.757797 2.537725 3.043586 2.380836 3.620862 17 H 2.892743 3.430898 2.834418 2.330234 2.828155 18 H 3.487591 3.563794 4.067680 3.645678 4.279845 19 O 2.316836 1.949695 3.691154 3.839311 4.217039 20 O 2.392477 1.292323 3.567620 3.584224 4.394666 21 O 1.363140 2.183735 2.322485 3.247054 2.638533 22 O 2.347671 2.577161 3.636373 4.432575 4.010390 23 H 2.282680 2.235749 3.756462 4.356695 4.208041 11 12 13 14 15 11 C 0.000000 12 H 1.087486 0.000000 13 H 1.088993 1.764841 0.000000 14 H 1.090193 1.761863 1.764403 0.000000 15 C 4.416423 5.070247 4.980446 4.614540 0.000000 16 H 4.249220 5.048461 4.773204 4.223478 1.087557 17 H 4.309648 4.989563 4.678959 4.713717 1.088966 18 H 5.497278 6.117148 6.067512 5.665253 1.089184 19 O 4.751401 5.051574 5.683564 4.695262 2.425646 20 O 4.314628 4.745921 5.239610 3.957002 2.842377 21 O 2.822108 2.567689 3.831407 3.155713 3.781747 22 O 4.079130 3.763435 5.138416 4.166036 4.383304 23 H 4.438716 4.342822 5.493720 4.438898 3.815423 16 17 18 19 20 16 H 0.000000 17 H 1.775076 0.000000 18 H 1.765375 1.765888 0.000000 19 O 2.695554 3.373915 2.657161 0.000000 20 O 2.552195 3.796746 3.296331 1.397780 0.000000 21 O 4.092440 4.064053 4.595048 2.931618 3.161342 22 O 4.698176 4.916591 4.971674 2.697452 3.051913 23 H 4.126127 4.510587 4.268062 1.811341 2.340747 21 22 23 21 O 0.000000 22 O 1.417641 0.000000 23 H 1.917022 0.976828 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.486466 -0.114122 -1.625737 2 1 0 0.968433 -0.709951 -2.376338 3 1 0 1.344747 0.937289 -1.863740 4 1 0 2.548821 -0.350031 -1.677192 5 6 0 0.953533 -0.464239 -0.249164 6 6 0 -0.523512 -0.001426 -0.003497 7 1 0 -0.204814 0.151912 1.258854 8 6 0 -1.656974 -0.958030 -0.268184 9 1 0 -1.414032 -1.903395 0.213098 10 1 0 -1.708675 -1.157861 -1.343736 11 6 0 -3.005089 -0.455359 0.237602 12 1 0 -3.302210 0.461234 -0.266583 13 1 0 -3.774215 -1.206701 0.064875 14 1 0 -2.963109 -0.252825 1.307994 15 6 0 1.152543 -1.935953 0.074110 16 1 0 0.790098 -2.175101 1.071217 17 1 0 0.644665 -2.566603 -0.654029 18 1 0 2.218444 -2.156321 0.033901 19 8 0 1.653839 0.351927 0.705033 20 8 0 0.919949 0.238945 1.889275 21 8 0 -0.860115 1.206798 -0.537391 22 8 0 -0.010201 2.282823 -0.177498 23 1 0 0.782266 1.859185 0.205541 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5761659 1.1352571 0.9705906 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 628.8236694338 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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 = 628.8075994380 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.66D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-14-ts089.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999977 -0.005615 -0.003009 -0.002341 Ang= -0.78 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7592 S= 0.5046 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) = -537.132382792 A.U. after 17 cycles NFock= 17 Conv=0.79D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7591 S= 0.5045 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7591, 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 0.000005320 -0.000015305 -0.000119481 2 1 -0.000052178 0.000049089 0.000014680 3 1 0.000011415 0.000045838 0.000062797 4 1 0.000014694 -0.000053710 -0.000045455 5 6 -0.000198629 -0.000361170 -0.000804270 6 6 -0.000262849 -0.000337998 0.000106269 7 1 -0.000109427 0.000167395 0.000063684 8 6 0.000036148 -0.000274460 -0.000102187 9 1 -0.000086062 0.000034711 0.000044705 10 1 0.000026313 0.000015574 -0.000028877 11 6 -0.000074000 0.000020113 -0.000021374 12 1 -0.000003727 -0.000000590 -0.000005042 13 1 -0.000018856 -0.000022355 0.000020976 14 1 0.000015730 0.000035418 0.000004593 15 6 0.000048630 -0.000122477 0.000015497 16 1 -0.000032772 -0.000019819 -0.000027092 17 1 0.000008929 0.000032139 0.000002588 18 1 0.000026569 -0.000012828 0.000016085 19 8 0.000594104 0.000451978 -0.000378237 20 8 0.000044344 -0.000067534 0.001688579 21 8 -0.001135209 -0.001043727 -0.001029930 22 8 0.000763091 0.001492883 0.000531866 23 1 0.000378421 -0.000013166 -0.000010374 ------------------------------------------------------------------- Cartesian Forces: Max 0.001688579 RMS 0.000407390 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001939461 RMS 0.000256407 Search for a saddle point. Step number 2 out of a maximum of 131 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 --- -0.07591 0.00096 0.00138 0.00220 0.00336 Eigenvalues --- 0.00603 0.00747 0.01663 0.02717 0.03172 Eigenvalues --- 0.03292 0.03433 0.03804 0.04307 0.04391 Eigenvalues --- 0.04459 0.04509 0.04553 0.04634 0.06121 Eigenvalues --- 0.06595 0.06929 0.07168 0.08285 0.09479 Eigenvalues --- 0.10665 0.11883 0.12032 0.12151 0.12412 Eigenvalues --- 0.14134 0.14219 0.14548 0.14758 0.15313 Eigenvalues --- 0.16043 0.17321 0.18740 0.19995 0.20351 Eigenvalues --- 0.21460 0.22209 0.24195 0.25315 0.27304 Eigenvalues --- 0.27673 0.29786 0.31008 0.31734 0.32850 Eigenvalues --- 0.32896 0.33085 0.33194 0.33263 0.33381 Eigenvalues --- 0.33547 0.33774 0.33931 0.34074 0.34197 Eigenvalues --- 0.34965 0.40584 0.61643 Eigenvectors required to have negative eigenvalues: R11 R8 R21 A13 D43 1 0.73844 -0.59592 -0.11840 0.11175 -0.09594 A19 R5 A39 D34 D36 1 -0.08276 0.06953 -0.06738 0.06032 0.05613 RFO step: Lambda0=4.434612608D-10 Lambda=-6.62660661D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02297224 RMS(Int)= 0.00033472 Iteration 2 RMS(Cart)= 0.00039703 RMS(Int)= 0.00000454 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000454 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05865 -0.00001 0.00000 0.00005 0.00005 2.05870 R2 2.05468 0.00003 0.00000 0.00009 0.00009 2.05476 R3 2.05876 0.00003 0.00000 -0.00015 -0.00015 2.05861 R4 2.86688 0.00008 0.00000 -0.00002 -0.00002 2.86685 R5 2.96164 0.00011 0.00000 0.00057 0.00057 2.96220 R6 2.87217 0.00013 0.00000 0.00012 0.00012 2.87229 R7 2.71690 0.00080 0.00000 0.00207 0.00207 2.71898 R8 2.47735 0.00074 0.00000 0.00696 0.00695 2.48431 R9 2.84709 0.00022 0.00000 0.00071 0.00071 2.84780 R10 2.57596 0.00059 0.00000 0.00061 0.00061 2.57657 R11 2.44214 0.00065 0.00000 -0.00058 -0.00058 2.44156 R12 2.05656 -0.00003 0.00000 0.00009 0.00009 2.05665 R13 2.06959 0.00002 0.00000 0.00021 0.00021 2.06980 R14 2.88201 0.00008 0.00000 -0.00010 -0.00010 2.88191 R15 2.05505 0.00000 0.00000 -0.00015 -0.00015 2.05490 R16 2.05790 0.00003 0.00000 -0.00002 -0.00002 2.05788 R17 2.06017 0.00001 0.00000 -0.00005 -0.00005 2.06012 R18 2.05518 -0.00001 0.00000 -0.00014 -0.00014 2.05504 R19 2.05785 -0.00002 0.00000 0.00000 0.00000 2.05784 R20 2.05826 0.00003 0.00000 -0.00004 -0.00004 2.05822 R21 2.64142 0.00111 0.00000 0.00395 0.00395 2.64537 R22 2.67895 0.00194 0.00000 0.00840 0.00840 2.68735 R23 1.84594 0.00031 0.00000 0.00071 0.00071 1.84665 A1 1.89240 0.00003 0.00000 -0.00124 -0.00124 1.89116 A2 1.88886 0.00000 0.00000 0.00049 0.00049 1.88935 A3 1.90914 -0.00002 0.00000 -0.00102 -0.00102 1.90811 A4 1.90303 0.00002 0.00000 0.00076 0.00076 1.90379 A5 1.95627 -0.00009 0.00000 -0.00108 -0.00109 1.95519 A6 1.91286 0.00006 0.00000 0.00212 0.00212 1.91498 A7 1.98794 -0.00009 0.00000 -0.00284 -0.00283 1.98511 A8 1.95031 0.00000 0.00000 0.00024 0.00023 1.95054 A9 1.87559 0.00009 0.00000 0.00144 0.00144 1.87703 A10 1.95628 0.00007 0.00000 -0.00025 -0.00025 1.95603 A11 1.75930 -0.00004 0.00000 0.00059 0.00059 1.75989 A12 1.92276 -0.00003 0.00000 0.00109 0.00110 1.92386 A13 1.52715 0.00008 0.00000 -0.00024 -0.00025 1.52690 A14 2.08747 -0.00003 0.00000 -0.00412 -0.00411 2.08336 A15 2.01870 -0.00008 0.00000 -0.00232 -0.00233 2.01637 A16 2.01123 -0.00001 0.00000 0.00254 0.00254 2.01377 A17 1.91081 0.00005 0.00000 0.00222 0.00222 1.91303 A18 1.88409 0.00001 0.00000 0.00224 0.00222 1.88631 A19 2.33117 0.00029 0.00000 0.00101 0.00099 2.33216 A20 1.88169 0.00004 0.00000 -0.00120 -0.00120 1.88049 A21 1.90065 0.00000 0.00000 -0.00009 -0.00010 1.90055 A22 1.97957 -0.00002 0.00000 0.00109 0.00109 1.98066 A23 1.86121 0.00002 0.00000 -0.00032 -0.00032 1.86090 A24 1.91450 -0.00003 0.00000 -0.00006 -0.00006 1.91444 A25 1.92209 0.00001 0.00000 0.00046 0.00046 1.92255 A26 1.94503 0.00000 0.00000 0.00044 0.00044 1.94547 A27 1.92230 0.00002 0.00000 -0.00012 -0.00012 1.92218 A28 1.93137 -0.00001 0.00000 -0.00018 -0.00018 1.93119 A29 1.89127 0.00000 0.00000 0.00033 0.00033 1.89160 A30 1.88509 -0.00001 0.00000 -0.00071 -0.00071 1.88438 A31 1.88715 0.00000 0.00000 0.00024 0.00024 1.88739 A32 1.94367 0.00002 0.00000 0.00045 0.00045 1.94412 A33 1.93637 -0.00004 0.00000 -0.00112 -0.00112 1.93525 A34 1.89251 0.00002 0.00000 0.00046 0.00046 1.89297 A35 1.90738 0.00000 0.00000 -0.00036 -0.00036 1.90702 A36 1.89178 -0.00001 0.00000 0.00011 0.00011 1.89188 A37 1.89079 0.00001 0.00000 0.00050 0.00050 1.89129 A38 1.83451 0.00020 0.00000 -0.00030 -0.00030 1.83421 A39 1.61993 -0.00050 0.00000 -0.00211 -0.00212 1.61781 A40 2.01008 0.00026 0.00000 -0.00295 -0.00295 2.00713 A41 1.83045 0.00026 0.00000 -0.00121 -0.00121 1.82924 D1 -1.19923 0.00003 0.00000 0.03641 0.03641 -1.16282 D2 1.03972 0.00006 0.00000 0.03384 0.03384 1.07356 D3 -3.13217 0.00007 0.00000 0.03628 0.03628 -3.09589 D4 0.90026 0.00000 0.00000 0.03347 0.03346 0.93372 D5 3.13921 0.00003 0.00000 0.03089 0.03089 -3.11309 D6 -1.03269 0.00004 0.00000 0.03333 0.03333 -0.99935 D7 3.01570 0.00001 0.00000 0.03517 0.03516 3.05086 D8 -1.02854 0.00004 0.00000 0.03259 0.03259 -0.99595 D9 1.08276 0.00005 0.00000 0.03503 0.03503 1.11779 D10 -2.59231 0.00004 0.00000 0.00257 0.00257 -2.58975 D11 1.63532 0.00001 0.00000 0.00075 0.00076 1.63608 D12 -0.66463 0.00012 0.00000 0.00462 0.00461 -0.66001 D13 1.45498 0.00004 0.00000 0.00490 0.00490 1.45988 D14 -0.60057 0.00002 0.00000 0.00309 0.00309 -0.59748 D15 -2.90052 0.00013 0.00000 0.00695 0.00695 -2.89357 D16 -0.58950 0.00008 0.00000 0.00341 0.00341 -0.58609 D17 -2.64505 0.00005 0.00000 0.00160 0.00160 -2.64345 D18 1.33819 0.00016 0.00000 0.00546 0.00546 1.34364 D19 3.11783 0.00008 0.00000 0.00825 0.00825 3.12607 D20 -1.03660 0.00006 0.00000 0.00732 0.00732 -1.02928 D21 1.03783 0.00005 0.00000 0.00755 0.00755 1.04538 D22 -0.90968 0.00002 0.00000 0.00435 0.00435 -0.90533 D23 1.21908 0.00000 0.00000 0.00342 0.00342 1.22250 D24 -2.98967 0.00000 0.00000 0.00365 0.00365 -2.98602 D25 1.03418 -0.00001 0.00000 0.00556 0.00556 1.03974 D26 -3.12025 -0.00003 0.00000 0.00463 0.00463 -3.11562 D27 -1.04582 -0.00003 0.00000 0.00487 0.00486 -1.04095 D28 2.89748 -0.00001 0.00000 -0.00011 -0.00012 2.89736 D29 0.81183 0.00007 0.00000 0.00222 0.00221 0.81404 D30 -1.25717 0.00003 0.00000 0.00174 0.00174 -1.25543 D31 0.28916 -0.00004 0.00000 -0.01031 -0.01032 0.27884 D32 2.41391 -0.00004 0.00000 -0.01449 -0.01450 2.39941 D33 -1.74209 0.00000 0.00000 -0.00802 -0.00802 -1.75012 D34 0.84616 0.00012 0.00000 0.03360 0.03360 0.87976 D35 -1.16682 0.00008 0.00000 0.03466 0.03466 -1.13217 D36 2.96956 0.00010 0.00000 0.03338 0.03338 3.00294 D37 -0.93857 0.00005 0.00000 0.03467 0.03468 -0.90388 D38 -2.95155 0.00001 0.00000 0.03573 0.03574 -2.91581 D39 1.18484 0.00002 0.00000 0.03445 0.03446 1.21930 D40 -3.08008 -0.00001 0.00000 0.02831 0.02831 -3.05177 D41 1.19013 -0.00005 0.00000 0.02937 0.02937 1.21950 D42 -0.95667 -0.00004 0.00000 0.02809 0.02809 -0.92858 D43 -0.93371 -0.00005 0.00000 -0.01641 -0.01641 -0.95012 D44 0.75598 0.00003 0.00000 -0.01649 -0.01650 0.73948 D45 2.95779 0.00005 0.00000 -0.01034 -0.01034 2.94745 D46 0.17562 0.00005 0.00000 0.01160 0.01160 0.18722 D47 1.09204 0.00000 0.00000 0.01407 0.01407 1.10611 D48 -3.09153 0.00001 0.00000 0.01469 0.01469 -3.07684 D49 -1.00587 0.00001 0.00000 0.01479 0.01479 -0.99108 D50 -3.08618 0.00001 0.00000 0.01322 0.01322 -3.07296 D51 -0.98656 0.00002 0.00000 0.01384 0.01384 -0.97272 D52 1.09910 0.00002 0.00000 0.01394 0.01394 1.11304 D53 -1.04291 0.00001 0.00000 0.01307 0.01307 -1.02984 D54 1.05671 0.00002 0.00000 0.01370 0.01370 1.07041 D55 -3.14082 0.00003 0.00000 0.01380 0.01380 -3.12702 D56 -0.59467 0.00005 0.00000 -0.00558 -0.00558 -0.60025 D57 0.25011 0.00031 0.00000 0.02561 0.02561 0.27572 Item Value Threshold Converged? Maximum Force 0.001939 0.000450 NO RMS Force 0.000256 0.000300 YES Maximum Displacement 0.104862 0.001800 NO RMS Displacement 0.022984 0.001200 NO Predicted change in Energy=-3.393872D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.483665 -0.136466 -1.618824 2 1 0 0.935776 -0.710578 -2.365178 3 1 0 1.373078 0.920111 -1.850581 4 1 0 2.536718 -0.407323 -1.685499 5 6 0 0.954652 -0.474347 -0.237704 6 6 0 -0.521058 -0.004779 0.005077 7 1 0 -0.198683 0.162532 1.268546 8 6 0 -1.653801 -0.965213 -0.250814 9 1 0 -1.425056 -1.893836 0.268615 10 1 0 -1.682630 -1.202955 -1.319603 11 6 0 -3.010486 -0.440792 0.207601 12 1 0 -3.299491 0.450794 -0.343760 13 1 0 -3.776147 -1.200508 0.057671 14 1 0 -2.986565 -0.187610 1.267692 15 6 0 1.148374 -1.944570 0.095702 16 1 0 0.781367 -2.176880 1.092674 17 1 0 0.640616 -2.577450 -0.630581 18 1 0 2.213656 -2.168670 0.060692 19 8 0 1.659392 0.347714 0.709799 20 8 0 0.926628 0.244268 1.898071 21 8 0 -0.853238 1.197545 -0.545474 22 8 0 -0.005625 2.279889 -0.181595 23 1 0 0.791515 1.857499 0.194013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089418 0.000000 3 H 1.087334 1.764990 0.000000 4 H 1.089372 1.765487 1.772961 0.000000 5 C 1.517073 2.140633 2.172778 2.145586 0.000000 6 C 2.583274 2.870300 2.808316 3.517113 1.567531 7 H 3.355085 3.905543 3.573977 4.066145 2.001146 8 C 3.521642 3.352802 3.908414 4.464305 2.654269 9 H 3.887342 3.729677 4.498760 4.660894 2.816791 10 H 3.354453 2.862117 3.758550 4.309271 2.942215 11 C 4.860641 4.718576 5.030288 5.861435 3.990205 12 H 4.984902 4.834501 4.931903 6.049626 4.354867 13 H 5.622138 5.320943 5.886677 6.596973 4.795311 14 H 5.321423 5.371778 5.473314 6.267079 4.228667 15 C 2.514211 2.761135 3.470577 2.731905 1.519948 16 H 3.465362 3.759073 4.313262 3.732404 2.167614 17 H 2.765097 2.565377 3.775955 3.068796 2.162409 18 H 2.735602 3.105457 3.728285 2.501179 2.131869 19 O 2.384909 3.331529 2.639159 2.660307 1.438821 20 O 3.581033 4.368880 3.835163 3.982328 2.253603 21 O 2.897029 3.186350 2.595526 3.920084 2.481614 22 O 3.181569 3.820623 2.556429 3.993287 2.917378 23 H 2.782327 3.628400 2.323203 3.421654 2.377078 6 7 8 9 10 6 C 0.000000 7 H 1.314638 0.000000 8 C 1.506990 2.386971 0.000000 9 H 2.110734 2.594707 1.088334 0.000000 10 H 2.130646 3.281032 1.095292 1.751027 0.000000 11 C 2.535424 3.065264 1.525043 2.151429 2.162509 12 H 2.837063 3.506799 2.173019 3.063625 2.510258 13 H 3.468161 4.015264 2.157517 2.460250 2.505933 14 H 2.776032 2.809785 2.164899 2.519459 3.070060 15 C 2.560860 2.762246 2.988544 2.579731 3.250794 16 H 2.756302 2.542494 3.033667 2.372232 3.583140 17 H 2.893473 3.437820 2.829820 2.354333 2.785940 18 H 3.487718 3.565501 4.062336 3.654995 4.244864 19 O 2.318458 1.949086 3.691044 3.838360 4.206205 20 O 2.396089 1.292016 3.569196 3.571698 4.388178 21 O 1.363463 2.188689 2.324918 3.247514 2.655102 22 O 2.349516 2.573593 3.640324 4.431416 4.029592 23 H 2.286181 2.237862 3.761003 4.357896 4.216492 11 12 13 14 15 11 C 0.000000 12 H 1.087404 0.000000 13 H 1.088983 1.764977 0.000000 14 H 1.090168 1.761324 1.764526 0.000000 15 C 4.423798 5.070937 4.980560 4.643080 0.000000 16 H 4.263273 5.061760 4.774459 4.264403 1.087482 17 H 4.312587 4.977648 4.677334 4.740382 1.088963 18 H 5.504435 6.117187 6.067544 5.694186 1.089162 19 O 4.762532 5.070615 5.689231 4.709856 2.427513 20 O 4.339108 4.788376 5.252669 3.987101 2.844067 21 O 2.811581 2.565635 3.828555 3.123670 3.780270 22 O 4.072195 3.771133 5.136852 4.132190 4.388013 23 H 4.442694 4.359398 5.498502 4.428222 3.820045 16 17 18 19 20 16 H 0.000000 17 H 1.774789 0.000000 18 H 1.765363 1.766186 0.000000 19 O 2.700203 3.375072 2.657205 0.000000 20 O 2.555723 3.799733 3.294643 1.399870 0.000000 21 O 4.091724 4.060718 4.593983 2.934490 3.169790 22 O 4.701692 4.920667 4.977308 2.701882 3.055791 23 H 4.133269 4.513480 4.272037 1.816232 2.350444 21 22 23 21 O 0.000000 22 O 1.422085 0.000000 23 H 1.920310 0.977203 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.465371 -0.119364 -1.638177 2 1 0 0.912942 -0.695070 -2.379943 3 1 0 1.346035 0.937048 -1.866318 4 1 0 2.519240 -0.383787 -1.716729 5 6 0 0.953191 -0.463468 -0.252257 6 6 0 -0.522597 -0.003251 0.007365 7 1 0 -0.187713 0.163166 1.267695 8 6 0 -1.652291 -0.969851 -0.238597 9 1 0 -1.412486 -1.898248 0.276227 10 1 0 -1.691149 -1.205381 -1.307559 11 6 0 -3.007081 -0.454553 0.235498 12 1 0 -3.307264 0.436519 -0.310698 13 1 0 -3.769777 -1.218486 0.092024 14 1 0 -2.973316 -0.203594 1.295850 15 6 0 1.159201 -1.933249 0.075690 16 1 0 0.804275 -2.169962 1.075996 17 1 0 0.647465 -2.567527 -0.646569 18 1 0 2.225360 -2.150913 0.028778 19 8 0 1.663141 0.360669 0.689536 20 8 0 0.943768 0.250209 1.885336 21 8 0 -0.867788 1.198293 -0.536847 22 8 0 -0.022772 2.284860 -0.179575 23 1 0 0.780838 1.866396 0.186519 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5758174 1.1341438 0.9690860 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 628.5040262481 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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 = 628.4879249684 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.68D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-14-ts089.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.002727 -0.003252 -0.001142 Ang= 0.50 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7591 S= 0.5046 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) = -537.132405912 A.U. after 15 cycles NFock= 15 Conv=0.80D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7592 S= 0.5046 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7592, 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 0.000027922 0.000037743 0.000031466 2 1 0.000019188 -0.000030566 -0.000011897 3 1 -0.000011479 0.000028065 -0.000005609 4 1 0.000018215 0.000027570 0.000003334 5 6 -0.000090183 0.000027927 0.000047631 6 6 0.000075601 -0.000038662 -0.000011507 7 1 0.000045212 -0.000038896 -0.000000310 8 6 -0.000012478 0.000059873 -0.000010839 9 1 0.000029062 -0.000030406 -0.000009961 10 1 -0.000038754 -0.000005790 -0.000006414 11 6 -0.000004214 -0.000004925 0.000022199 12 1 -0.000010061 0.000019834 -0.000005175 13 1 -0.000012252 -0.000010753 -0.000016860 14 1 -0.000010556 -0.000006706 0.000022019 15 6 0.000006850 0.000017329 0.000040561 16 1 0.000023177 -0.000004212 0.000017982 17 1 -0.000009985 -0.000018167 -0.000007396 18 1 0.000014622 -0.000005646 -0.000007189 19 8 -0.000078037 -0.000084886 0.000151495 20 8 0.000000661 0.000087888 -0.000274775 21 8 0.000288999 0.000394460 0.000211759 22 8 -0.000283458 -0.000313695 -0.000118905 23 1 0.000011948 -0.000107380 -0.000061610 ------------------------------------------------------------------- Cartesian Forces: Max 0.000394460 RMS 0.000097339 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000528785 RMS 0.000065962 Search for a saddle point. Step number 3 out of a maximum of 131 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 --- -0.07577 0.00105 0.00152 0.00220 0.00337 Eigenvalues --- 0.00611 0.00753 0.01663 0.02717 0.03179 Eigenvalues --- 0.03300 0.03440 0.03804 0.04307 0.04392 Eigenvalues --- 0.04459 0.04509 0.04553 0.04634 0.06121 Eigenvalues --- 0.06596 0.06928 0.07169 0.08279 0.09474 Eigenvalues --- 0.10667 0.11882 0.12032 0.12151 0.12412 Eigenvalues --- 0.14134 0.14219 0.14548 0.14757 0.15313 Eigenvalues --- 0.16043 0.17312 0.18740 0.19986 0.20348 Eigenvalues --- 0.21460 0.22191 0.24190 0.25301 0.27300 Eigenvalues --- 0.27673 0.29790 0.31004 0.31733 0.32830 Eigenvalues --- 0.32888 0.33084 0.33193 0.33258 0.33381 Eigenvalues --- 0.33545 0.33770 0.33933 0.34074 0.34199 Eigenvalues --- 0.34975 0.40587 0.61609 Eigenvectors required to have negative eigenvalues: R11 R8 R21 A13 D43 1 0.73824 -0.59670 -0.11873 0.11173 -0.09480 A19 R5 A39 D34 D36 1 -0.08279 0.06955 -0.06666 0.05996 0.05585 RFO step: Lambda0=1.430866742D-08 Lambda=-6.38031883D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00803142 RMS(Int)= 0.00003951 Iteration 2 RMS(Cart)= 0.00004852 RMS(Int)= 0.00000029 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05870 0.00001 0.00000 0.00000 0.00000 2.05871 R2 2.05476 0.00003 0.00000 0.00005 0.00005 2.05482 R3 2.05861 0.00001 0.00000 0.00007 0.00007 2.05869 R4 2.86685 0.00002 0.00000 0.00011 0.00011 2.86696 R5 2.96220 -0.00001 0.00000 -0.00009 -0.00009 2.96212 R6 2.87229 0.00002 0.00000 -0.00001 -0.00001 2.87228 R7 2.71898 -0.00006 0.00000 0.00031 0.00031 2.71929 R8 2.48431 -0.00008 0.00000 -0.00141 -0.00141 2.48289 R9 2.84780 0.00003 0.00000 -0.00006 -0.00006 2.84774 R10 2.57657 -0.00004 0.00000 0.00029 0.00029 2.57686 R11 2.44156 -0.00010 0.00000 0.00058 0.00058 2.44214 R12 2.05665 0.00003 0.00000 -0.00001 -0.00001 2.05665 R13 2.06980 0.00001 0.00000 -0.00006 -0.00006 2.06974 R14 2.88191 0.00004 0.00000 0.00024 0.00024 2.88215 R15 2.05490 0.00002 0.00000 0.00010 0.00010 2.05499 R16 2.05788 0.00002 0.00000 0.00006 0.00006 2.05794 R17 2.06012 0.00002 0.00000 0.00005 0.00005 2.06017 R18 2.05504 0.00001 0.00000 0.00006 0.00006 2.05510 R19 2.05784 0.00002 0.00000 0.00003 0.00003 2.05787 R20 2.05822 0.00002 0.00000 0.00005 0.00005 2.05827 R21 2.64537 -0.00021 0.00000 -0.00070 -0.00070 2.64467 R22 2.68735 -0.00053 0.00000 -0.00168 -0.00168 2.68567 R23 1.84665 0.00003 0.00000 0.00012 0.00012 1.84677 A1 1.89116 0.00001 0.00000 0.00034 0.00034 1.89150 A2 1.88935 -0.00001 0.00000 -0.00013 -0.00013 1.88922 A3 1.90811 0.00001 0.00000 0.00032 0.00032 1.90844 A4 1.90379 -0.00001 0.00000 -0.00024 -0.00024 1.90354 A5 1.95519 -0.00001 0.00000 0.00021 0.00021 1.95539 A6 1.91498 0.00000 0.00000 -0.00051 -0.00051 1.91447 A7 1.98511 0.00000 0.00000 0.00087 0.00087 1.98598 A8 1.95054 0.00003 0.00000 0.00026 0.00026 1.95080 A9 1.87703 -0.00003 0.00000 -0.00088 -0.00088 1.87615 A10 1.95603 0.00001 0.00000 0.00044 0.00044 1.95646 A11 1.75989 0.00000 0.00000 -0.00028 -0.00028 1.75961 A12 1.92386 -0.00002 0.00000 -0.00060 -0.00060 1.92326 A13 1.52690 -0.00004 0.00000 0.00019 0.00019 1.52709 A14 2.08336 0.00008 0.00000 0.00144 0.00144 2.08480 A15 2.01637 -0.00005 0.00000 0.00008 0.00008 2.01645 A16 2.01377 0.00002 0.00000 -0.00010 -0.00011 2.01366 A17 1.91303 -0.00003 0.00000 -0.00087 -0.00087 1.91215 A18 1.88631 0.00001 0.00000 -0.00075 -0.00075 1.88557 A19 2.33216 0.00001 0.00000 -0.00001 -0.00002 2.33214 A20 1.88049 -0.00002 0.00000 0.00054 0.00054 1.88103 A21 1.90055 0.00001 0.00000 0.00008 0.00008 1.90064 A22 1.98066 0.00003 0.00000 -0.00050 -0.00050 1.98016 A23 1.86090 0.00000 0.00000 0.00025 0.00025 1.86114 A24 1.91444 0.00000 0.00000 -0.00002 -0.00002 1.91442 A25 1.92255 -0.00003 0.00000 -0.00029 -0.00029 1.92226 A26 1.94547 0.00001 0.00000 -0.00019 -0.00019 1.94528 A27 1.92218 -0.00001 0.00000 0.00003 0.00003 1.92221 A28 1.93119 0.00001 0.00000 0.00008 0.00008 1.93127 A29 1.89160 0.00000 0.00000 -0.00009 -0.00009 1.89151 A30 1.88438 0.00000 0.00000 0.00022 0.00022 1.88460 A31 1.88739 0.00000 0.00000 -0.00004 -0.00004 1.88734 A32 1.94412 0.00001 0.00000 -0.00015 -0.00015 1.94397 A33 1.93525 0.00001 0.00000 0.00031 0.00031 1.93556 A34 1.89297 -0.00001 0.00000 -0.00009 -0.00009 1.89289 A35 1.90702 0.00000 0.00000 0.00009 0.00009 1.90712 A36 1.89188 -0.00001 0.00000 -0.00002 -0.00002 1.89186 A37 1.89129 -0.00001 0.00000 -0.00015 -0.00015 1.89114 A38 1.83421 -0.00001 0.00000 0.00040 0.00040 1.83461 A39 1.61781 0.00005 0.00000 0.00027 0.00027 1.61808 A40 2.00713 -0.00020 0.00000 0.00047 0.00047 2.00760 A41 1.82924 -0.00019 0.00000 -0.00008 -0.00008 1.82916 D1 -1.16282 -0.00004 0.00000 -0.01096 -0.01096 -1.17377 D2 1.07356 0.00001 0.00000 -0.00938 -0.00938 1.06418 D3 -3.09589 -0.00003 0.00000 -0.01054 -0.01054 -3.10643 D4 0.93372 -0.00003 0.00000 -0.01018 -0.01018 0.92355 D5 -3.11309 0.00002 0.00000 -0.00860 -0.00860 -3.12169 D6 -0.99935 -0.00001 0.00000 -0.00976 -0.00976 -1.00911 D7 3.05086 -0.00004 0.00000 -0.01070 -0.01070 3.04017 D8 -0.99595 0.00001 0.00000 -0.00912 -0.00912 -1.00507 D9 1.11779 -0.00003 0.00000 -0.01028 -0.01028 1.10751 D10 -2.58975 0.00005 0.00000 0.00021 0.00021 -2.58954 D11 1.63608 0.00003 0.00000 -0.00014 -0.00014 1.63594 D12 -0.66001 -0.00001 0.00000 -0.00066 -0.00066 -0.66068 D13 1.45988 0.00000 0.00000 -0.00128 -0.00128 1.45860 D14 -0.59748 -0.00002 0.00000 -0.00163 -0.00163 -0.59911 D15 -2.89357 -0.00006 0.00000 -0.00215 -0.00215 -2.89572 D16 -0.58609 0.00002 0.00000 -0.00062 -0.00062 -0.58671 D17 -2.64345 0.00000 0.00000 -0.00096 -0.00096 -2.64441 D18 1.34364 -0.00004 0.00000 -0.00149 -0.00149 1.34216 D19 3.12607 -0.00004 0.00000 -0.00281 -0.00281 3.12326 D20 -1.02928 -0.00003 0.00000 -0.00259 -0.00259 -1.03187 D21 1.04538 -0.00003 0.00000 -0.00264 -0.00264 1.04275 D22 -0.90533 0.00000 0.00000 -0.00103 -0.00103 -0.90636 D23 1.22250 0.00001 0.00000 -0.00081 -0.00081 1.22170 D24 -2.98602 0.00001 0.00000 -0.00086 -0.00086 -2.98687 D25 1.03974 -0.00001 0.00000 -0.00148 -0.00148 1.03825 D26 -3.11562 0.00001 0.00000 -0.00125 -0.00125 -3.11687 D27 -1.04095 0.00000 0.00000 -0.00130 -0.00130 -1.04226 D28 2.89736 -0.00002 0.00000 -0.00030 -0.00030 2.89707 D29 0.81404 -0.00001 0.00000 -0.00079 -0.00079 0.81325 D30 -1.25543 -0.00002 0.00000 -0.00090 -0.00090 -1.25633 D31 0.27884 -0.00001 0.00000 0.00275 0.00275 0.28159 D32 2.39941 0.00006 0.00000 0.00445 0.00445 2.40386 D33 -1.75012 0.00006 0.00000 0.00270 0.00270 -1.74741 D34 0.87976 -0.00002 0.00000 -0.01219 -0.01219 0.86757 D35 -1.13217 -0.00002 0.00000 -0.01281 -0.01281 -1.14498 D36 3.00294 -0.00001 0.00000 -0.01215 -0.01215 2.99079 D37 -0.90388 -0.00003 0.00000 -0.01323 -0.01323 -0.91712 D38 -2.91581 -0.00003 0.00000 -0.01385 -0.01385 -2.92966 D39 1.21930 -0.00002 0.00000 -0.01320 -0.01320 1.20611 D40 -3.05177 -0.00001 0.00000 -0.01144 -0.01144 -3.06320 D41 1.21950 -0.00001 0.00000 -0.01205 -0.01205 1.20744 D42 -0.92858 0.00000 0.00000 -0.01140 -0.01140 -0.93998 D43 -0.95012 0.00015 0.00000 0.00233 0.00233 -0.94779 D44 0.73948 0.00006 0.00000 0.00213 0.00212 0.74161 D45 2.94745 0.00007 0.00000 0.00090 0.00090 2.94835 D46 0.18722 0.00001 0.00000 -0.00318 -0.00318 0.18404 D47 1.10611 0.00000 0.00000 -0.00491 -0.00491 1.10119 D48 -3.07684 0.00000 0.00000 -0.00514 -0.00514 -3.08197 D49 -0.99108 0.00000 0.00000 -0.00512 -0.00512 -0.99620 D50 -3.07296 0.00000 0.00000 -0.00457 -0.00457 -3.07753 D51 -0.97272 0.00000 0.00000 -0.00479 -0.00479 -0.97751 D52 1.11304 0.00000 0.00000 -0.00477 -0.00477 1.10827 D53 -1.02984 -0.00001 0.00000 -0.00445 -0.00445 -1.03429 D54 1.07041 -0.00002 0.00000 -0.00468 -0.00468 1.06573 D55 -3.12702 -0.00002 0.00000 -0.00466 -0.00466 -3.13168 D56 -0.60025 0.00000 0.00000 0.00172 0.00172 -0.59853 D57 0.27572 0.00011 0.00000 -0.00018 -0.00018 0.27554 Item Value Threshold Converged? Maximum Force 0.000529 0.000450 NO RMS Force 0.000066 0.000300 YES Maximum Displacement 0.037746 0.001800 NO RMS Displacement 0.008030 0.001200 NO Predicted change in Energy=-3.191402D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.487463 -0.138104 -1.617989 2 1 0 0.949178 -0.720389 -2.365002 3 1 0 1.369222 0.916516 -1.854952 4 1 0 2.543274 -0.399947 -1.677286 5 6 0 0.953996 -0.474772 -0.238225 6 6 0 -0.522005 -0.004484 0.001060 7 1 0 -0.202752 0.163312 1.264481 8 6 0 -1.656005 -0.962891 -0.256679 9 1 0 -1.424495 -1.896272 0.252894 10 1 0 -1.691568 -1.190660 -1.327404 11 6 0 -3.009863 -0.442246 0.214635 12 1 0 -3.299582 0.457045 -0.323786 13 1 0 -3.777573 -1.198556 0.057895 14 1 0 -2.980985 -0.203266 1.277924 15 6 0 1.147428 -1.944416 0.097878 16 1 0 0.779647 -2.174822 1.095041 17 1 0 0.640455 -2.578831 -0.627637 18 1 0 2.212787 -2.168488 0.064172 19 8 0 1.656818 0.348355 0.710029 20 8 0 0.921369 0.247537 1.896429 21 8 0 -0.852309 1.198322 -0.549947 22 8 0 -0.004190 2.279283 -0.186602 23 1 0 0.792348 1.856147 0.189611 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089420 0.000000 3 H 1.087362 1.765233 0.000000 4 H 1.089410 1.765440 1.772862 0.000000 5 C 1.517129 2.140918 2.172993 2.145296 0.000000 6 C 2.584015 2.876656 2.805309 3.516983 1.567484 7 H 3.355043 3.909095 3.573413 4.063485 2.000836 8 C 3.523468 3.360180 3.903671 4.468665 2.655317 9 H 3.882120 3.724299 4.489949 4.659159 2.814086 10 H 3.361331 2.875987 3.753256 4.322213 2.949205 11 C 4.865897 4.733487 5.030487 5.866726 3.989776 12 H 4.994494 4.858485 4.934908 6.058495 4.355288 13 H 5.626166 5.333033 5.884046 6.603160 4.795758 14 H 5.325184 5.383726 5.476597 6.268124 4.225695 15 C 2.514476 2.757413 3.470976 2.735869 1.519946 16 H 3.465510 3.757129 4.313517 3.734482 2.167526 17 H 2.766833 2.562724 3.775560 3.077338 2.162640 18 H 2.734634 3.097513 3.729865 2.503924 2.131824 19 O 2.384322 3.331484 2.642848 2.654248 1.438987 20 O 3.580547 4.370063 3.836791 3.977593 2.253785 21 O 2.898496 3.197066 2.591843 3.918589 2.481764 22 O 3.180826 3.827841 2.554757 3.986224 2.916437 23 H 2.779863 3.631691 2.322913 3.411892 2.375365 6 7 8 9 10 6 C 0.000000 7 H 1.313891 0.000000 8 C 1.506961 2.386254 0.000000 9 H 2.111107 2.599587 1.088330 0.000000 10 H 2.130659 3.281414 1.095260 1.751159 0.000000 11 C 2.535091 3.057572 1.525168 2.151522 2.162385 12 H 2.834338 3.492739 2.173032 3.063759 2.511552 13 H 3.468106 4.011219 2.157671 2.462074 2.504103 14 H 2.777855 2.802345 2.165089 2.517860 3.070062 15 C 2.561195 2.761606 2.991378 2.577040 3.264885 16 H 2.757075 2.541788 3.037816 2.375930 3.597738 17 H 2.893758 3.436635 2.832420 2.346325 2.802681 18 H 3.487977 3.565510 4.064968 3.652333 4.258711 19 O 2.318275 1.949271 3.691705 3.839506 4.210865 20 O 2.395677 1.292324 3.569856 3.577738 4.391919 21 O 1.363617 2.187538 2.324387 3.247840 2.648779 22 O 2.349242 2.573403 3.639381 4.432345 4.023577 23 H 2.285831 2.238585 3.760397 4.358790 4.213574 11 12 13 14 15 11 C 0.000000 12 H 1.087455 0.000000 13 H 1.089014 1.764984 0.000000 14 H 1.090197 1.761530 1.764547 0.000000 15 C 4.421901 5.071560 4.981319 4.633347 0.000000 16 H 4.258793 5.057658 4.774622 4.250039 1.087513 17 H 4.312683 4.983248 4.679111 4.731734 1.088979 18 H 5.502601 6.118019 6.068379 5.684238 1.089190 19 O 4.759030 5.064236 5.687777 4.704891 2.427139 20 O 4.331145 4.773854 5.248947 3.976700 2.844389 21 O 2.816218 2.567058 3.830361 3.136371 3.780930 22 O 4.074528 3.768153 5.137466 4.143572 4.387116 23 H 4.442977 4.354877 5.498430 4.434371 3.818217 16 17 18 19 20 16 H 0.000000 17 H 1.774886 0.000000 18 H 1.765396 1.766129 0.000000 19 O 2.698904 3.375019 2.657203 0.000000 20 O 2.555412 3.799761 3.295771 1.399498 0.000000 21 O 4.092355 4.062175 4.594276 2.933548 3.167757 22 O 4.700645 4.920503 4.975996 2.700255 3.053469 23 H 4.131426 4.512205 4.269786 1.814272 2.348936 21 22 23 21 O 0.000000 22 O 1.421197 0.000000 23 H 1.919525 0.977268 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.472490 -0.118784 -1.634097 2 1 0 0.930564 -0.700518 -2.378904 3 1 0 1.346692 0.936255 -1.865232 4 1 0 2.529066 -0.374864 -1.703983 5 6 0 0.953119 -0.464387 -0.251167 6 6 0 -0.523093 -0.002857 0.003385 7 1 0 -0.193434 0.160949 1.264655 8 6 0 -1.654388 -0.965990 -0.248562 9 1 0 -1.413518 -1.900423 0.254708 10 1 0 -1.698341 -1.189154 -1.319944 11 6 0 -3.006650 -0.454508 0.237146 12 1 0 -3.305808 0.445661 -0.294605 13 1 0 -3.771815 -1.214094 0.083842 14 1 0 -2.969506 -0.220134 1.301204 15 6 0 1.157131 -1.934491 0.076560 16 1 0 0.799470 -2.171261 1.075911 17 1 0 0.646978 -2.568286 -0.647265 18 1 0 2.223290 -2.152864 0.032349 19 8 0 1.660127 0.358140 0.694492 20 8 0 0.935840 0.248197 1.886933 21 8 0 -0.864513 1.200664 -0.539221 22 8 0 -0.018773 2.284388 -0.178572 23 1 0 0.783269 1.863725 0.188613 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5754481 1.1342717 0.9694363 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 628.5319532720 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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 = 628.5158639350 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.67D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-14-ts089.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000626 0.001085 0.000422 Ang= -0.15 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7592 S= 0.5046 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) = -537.132409227 A.U. after 11 cycles NFock= 11 Conv=0.75D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7592 S= 0.5046 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7592, 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 0.000000858 0.000005695 0.000009558 2 1 -0.000000833 -0.000000882 0.000000043 3 1 -0.000002982 0.000004390 0.000002862 4 1 0.000002645 0.000001790 -0.000000380 5 6 -0.000007036 0.000012897 0.000010860 6 6 0.000008415 0.000001555 0.000026161 7 1 -0.000024751 -0.000009172 -0.000024688 8 6 0.000003014 0.000003982 0.000001776 9 1 0.000000978 -0.000001134 0.000000948 10 1 -0.000000759 -0.000002725 -0.000003582 11 6 0.000001194 0.000002057 -0.000001836 12 1 0.000000051 -0.000000321 0.000000015 13 1 -0.000000893 -0.000001886 -0.000000001 14 1 0.000000052 -0.000000948 0.000002033 15 6 0.000002481 0.000002082 -0.000002342 16 1 -0.000000255 -0.000000071 0.000002187 17 1 -0.000002146 -0.000000911 -0.000001612 18 1 0.000001726 -0.000001435 -0.000000263 19 8 -0.000020763 -0.000014480 0.000020546 20 8 0.000035190 0.000005890 -0.000024413 21 8 0.000015211 0.000029583 -0.000004604 22 8 -0.000016827 -0.000025981 0.000021293 23 1 0.000005431 -0.000009975 -0.000034562 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035190 RMS 0.000011715 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000061421 RMS 0.000010124 Search for a saddle point. Step number 4 out of a maximum of 131 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 --- -0.07599 0.00116 0.00153 0.00221 0.00337 Eigenvalues --- 0.00611 0.00747 0.01663 0.02717 0.03174 Eigenvalues --- 0.03296 0.03436 0.03803 0.04307 0.04391 Eigenvalues --- 0.04459 0.04509 0.04553 0.04634 0.06121 Eigenvalues --- 0.06595 0.06926 0.07166 0.08271 0.09467 Eigenvalues --- 0.10665 0.11882 0.12032 0.12151 0.12412 Eigenvalues --- 0.14134 0.14219 0.14548 0.14757 0.15314 Eigenvalues --- 0.16043 0.17317 0.18737 0.19998 0.20351 Eigenvalues --- 0.21461 0.22208 0.24194 0.25307 0.27304 Eigenvalues --- 0.27673 0.29790 0.31003 0.31735 0.32848 Eigenvalues --- 0.32895 0.33085 0.33194 0.33262 0.33381 Eigenvalues --- 0.33546 0.33773 0.33932 0.34074 0.34198 Eigenvalues --- 0.34973 0.40586 0.61625 Eigenvectors required to have negative eigenvalues: R11 R8 R21 A13 D43 1 0.73831 -0.59645 -0.11881 0.11170 -0.09512 A19 R5 A39 D34 D12 1 -0.08291 0.06944 -0.06674 0.05795 0.05539 RFO step: Lambda0=1.121188260D-08 Lambda=-1.36320719D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00042849 RMS(Int)= 0.00000041 Iteration 2 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05871 0.00000 0.00000 0.00000 0.00000 2.05871 R2 2.05482 0.00000 0.00000 0.00002 0.00002 2.05483 R3 2.05869 0.00000 0.00000 0.00001 0.00001 2.05869 R4 2.86696 -0.00001 0.00000 0.00000 0.00000 2.86696 R5 2.96212 -0.00001 0.00000 -0.00005 -0.00005 2.96207 R6 2.87228 0.00000 0.00000 0.00000 0.00000 2.87228 R7 2.71929 -0.00001 0.00000 -0.00006 -0.00006 2.71923 R8 2.48289 -0.00002 0.00000 0.00029 0.00029 2.48319 R9 2.84774 0.00000 0.00000 -0.00003 -0.00003 2.84771 R10 2.57686 0.00000 0.00000 0.00002 0.00002 2.57688 R11 2.44214 0.00002 0.00000 -0.00037 -0.00037 2.44177 R12 2.05665 0.00000 0.00000 0.00001 0.00001 2.05666 R13 2.06974 0.00000 0.00000 0.00002 0.00002 2.06976 R14 2.88215 0.00000 0.00000 -0.00001 -0.00001 2.88214 R15 2.05499 0.00000 0.00000 0.00000 0.00000 2.05499 R16 2.05794 0.00000 0.00000 0.00001 0.00001 2.05794 R17 2.06017 0.00000 0.00000 0.00000 0.00000 2.06018 R18 2.05510 0.00000 0.00000 0.00001 0.00001 2.05511 R19 2.05787 0.00000 0.00000 0.00001 0.00001 2.05788 R20 2.05827 0.00000 0.00000 0.00001 0.00001 2.05828 R21 2.64467 -0.00004 0.00000 -0.00012 -0.00012 2.64455 R22 2.68567 -0.00004 0.00000 -0.00013 -0.00013 2.68554 R23 1.84677 0.00000 0.00000 0.00000 0.00000 1.84677 A1 1.89150 0.00000 0.00000 -0.00002 -0.00002 1.89148 A2 1.88922 0.00000 0.00000 0.00001 0.00001 1.88923 A3 1.90844 0.00000 0.00000 0.00002 0.00002 1.90846 A4 1.90354 0.00000 0.00000 -0.00002 -0.00002 1.90353 A5 1.95539 -0.00001 0.00000 0.00002 0.00002 1.95541 A6 1.91447 0.00000 0.00000 -0.00001 -0.00001 1.91446 A7 1.98598 -0.00001 0.00000 -0.00001 -0.00001 1.98598 A8 1.95080 0.00001 0.00000 0.00002 0.00002 1.95082 A9 1.87615 -0.00001 0.00000 -0.00010 -0.00010 1.87605 A10 1.95646 0.00000 0.00000 0.00003 0.00003 1.95649 A11 1.75961 0.00001 0.00000 0.00005 0.00005 1.75966 A12 1.92326 0.00000 0.00000 0.00000 0.00000 1.92326 A13 1.52709 0.00000 0.00000 -0.00009 -0.00009 1.52700 A14 2.08480 0.00001 0.00000 -0.00007 -0.00007 2.08473 A15 2.01645 -0.00001 0.00000 -0.00007 -0.00007 2.01639 A16 2.01366 0.00000 0.00000 0.00016 0.00016 2.01382 A17 1.91215 0.00000 0.00000 -0.00008 -0.00008 1.91207 A18 1.88557 0.00000 0.00000 0.00011 0.00011 1.88567 A19 2.33214 0.00000 0.00000 0.00001 0.00001 2.33215 A20 1.88103 0.00000 0.00000 -0.00003 -0.00003 1.88100 A21 1.90064 0.00000 0.00000 0.00004 0.00004 1.90067 A22 1.98016 0.00000 0.00000 0.00004 0.00004 1.98020 A23 1.86114 0.00000 0.00000 -0.00004 -0.00004 1.86110 A24 1.91442 0.00000 0.00000 0.00000 0.00000 1.91443 A25 1.92226 0.00000 0.00000 -0.00001 -0.00001 1.92225 A26 1.94528 0.00000 0.00000 0.00000 0.00000 1.94528 A27 1.92221 0.00000 0.00000 -0.00001 -0.00001 1.92219 A28 1.93127 0.00000 0.00000 0.00001 0.00001 1.93127 A29 1.89151 0.00000 0.00000 0.00000 0.00000 1.89151 A30 1.88460 0.00000 0.00000 0.00000 0.00000 1.88460 A31 1.88734 0.00000 0.00000 0.00000 0.00000 1.88734 A32 1.94397 0.00000 0.00000 -0.00004 -0.00004 1.94393 A33 1.93556 0.00000 0.00000 0.00001 0.00001 1.93557 A34 1.89289 0.00000 0.00000 0.00003 0.00003 1.89291 A35 1.90712 0.00000 0.00000 -0.00001 -0.00001 1.90711 A36 1.89186 0.00000 0.00000 0.00000 0.00000 1.89186 A37 1.89114 0.00000 0.00000 0.00001 0.00001 1.89115 A38 1.83461 0.00000 0.00000 0.00001 0.00001 1.83462 A39 1.61808 0.00000 0.00000 0.00010 0.00010 1.61817 A40 2.00760 -0.00004 0.00000 -0.00011 -0.00011 2.00749 A41 1.82916 -0.00002 0.00000 -0.00005 -0.00005 1.82911 D1 -1.17377 0.00000 0.00000 -0.00061 -0.00061 -1.17438 D2 1.06418 0.00000 0.00000 -0.00056 -0.00056 1.06361 D3 -3.10643 0.00000 0.00000 -0.00061 -0.00061 -3.10704 D4 0.92355 0.00000 0.00000 -0.00061 -0.00061 0.92294 D5 -3.12169 0.00000 0.00000 -0.00056 -0.00056 -3.12224 D6 -1.00911 0.00000 0.00000 -0.00061 -0.00061 -1.00972 D7 3.04017 0.00000 0.00000 -0.00062 -0.00062 3.03955 D8 -1.00507 0.00000 0.00000 -0.00058 -0.00058 -1.00564 D9 1.10751 0.00000 0.00000 -0.00063 -0.00063 1.10688 D10 -2.58954 0.00001 0.00000 0.00012 0.00012 -2.58941 D11 1.63594 0.00001 0.00000 0.00001 0.00001 1.63595 D12 -0.66068 0.00001 0.00000 -0.00002 -0.00002 -0.66069 D13 1.45860 0.00000 0.00000 0.00008 0.00008 1.45868 D14 -0.59911 0.00000 0.00000 -0.00003 -0.00003 -0.59914 D15 -2.89572 0.00000 0.00000 -0.00006 -0.00006 -2.89578 D16 -0.58671 0.00000 0.00000 0.00004 0.00004 -0.58667 D17 -2.64441 0.00000 0.00000 -0.00007 -0.00007 -2.64449 D18 1.34216 0.00000 0.00000 -0.00010 -0.00010 1.34206 D19 3.12326 0.00000 0.00000 -0.00030 -0.00030 3.12296 D20 -1.03187 0.00000 0.00000 -0.00032 -0.00032 -1.03219 D21 1.04275 0.00000 0.00000 -0.00029 -0.00029 1.04246 D22 -0.90636 0.00000 0.00000 -0.00027 -0.00027 -0.90663 D23 1.22170 0.00000 0.00000 -0.00030 -0.00030 1.22140 D24 -2.98687 0.00000 0.00000 -0.00026 -0.00026 -2.98713 D25 1.03825 0.00000 0.00000 -0.00019 -0.00019 1.03806 D26 -3.11687 0.00000 0.00000 -0.00022 -0.00022 -3.11709 D27 -1.04226 0.00000 0.00000 -0.00018 -0.00018 -1.04244 D28 2.89707 0.00000 0.00000 -0.00010 -0.00010 2.89697 D29 0.81325 0.00000 0.00000 -0.00008 -0.00008 0.81317 D30 -1.25633 0.00000 0.00000 -0.00014 -0.00014 -1.25647 D31 0.28159 0.00000 0.00000 0.00006 0.00006 0.28165 D32 2.40386 0.00000 0.00000 -0.00002 -0.00002 2.40384 D33 -1.74741 0.00001 0.00000 0.00018 0.00018 -1.74724 D34 0.86757 0.00000 0.00000 0.00051 0.00051 0.86808 D35 -1.14498 0.00000 0.00000 0.00056 0.00056 -1.14441 D36 2.99079 0.00000 0.00000 0.00052 0.00052 2.99131 D37 -0.91712 0.00000 0.00000 0.00056 0.00056 -0.91655 D38 -2.92966 0.00000 0.00000 0.00061 0.00061 -2.92905 D39 1.20611 0.00000 0.00000 0.00057 0.00057 1.20668 D40 -3.06320 0.00000 0.00000 0.00047 0.00047 -3.06273 D41 1.20744 0.00000 0.00000 0.00052 0.00052 1.20796 D42 -0.93998 0.00000 0.00000 0.00048 0.00048 -0.93950 D43 -0.94779 0.00003 0.00000 -0.00057 -0.00057 -0.94836 D44 0.74161 0.00002 0.00000 -0.00074 -0.00074 0.74087 D45 2.94835 0.00002 0.00000 -0.00052 -0.00052 2.94783 D46 0.18404 0.00000 0.00000 -0.00012 -0.00012 0.18392 D47 1.10119 0.00000 0.00000 0.00007 0.00007 1.10126 D48 -3.08197 0.00000 0.00000 0.00007 0.00007 -3.08191 D49 -0.99620 0.00000 0.00000 0.00006 0.00006 -0.99614 D50 -3.07753 0.00000 0.00000 0.00005 0.00005 -3.07747 D51 -0.97751 0.00000 0.00000 0.00005 0.00005 -0.97746 D52 1.10827 0.00000 0.00000 0.00004 0.00004 1.10831 D53 -1.03429 0.00000 0.00000 0.00000 0.00000 -1.03429 D54 1.06573 0.00000 0.00000 0.00000 0.00000 1.06573 D55 -3.13168 0.00000 0.00000 -0.00001 -0.00001 -3.13169 D56 -0.59853 0.00000 0.00000 0.00010 0.00010 -0.59844 D57 0.27554 0.00006 0.00000 0.00247 0.00247 0.27801 Item Value Threshold Converged? Maximum Force 0.000061 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001959 0.001800 NO RMS Displacement 0.000428 0.001200 YES Predicted change in Energy=-6.255442D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.487283 -0.138004 -1.617966 2 1 0 0.949358 -0.720654 -2.364954 3 1 0 1.368496 0.916530 -1.855073 4 1 0 2.543244 -0.399278 -1.677168 5 6 0 0.953938 -0.474804 -0.238185 6 6 0 -0.522011 -0.004520 0.001272 7 1 0 -0.202453 0.163283 1.264777 8 6 0 -1.655972 -0.962944 -0.256476 9 1 0 -1.424600 -1.896177 0.253446 10 1 0 -1.691267 -1.191091 -1.327140 11 6 0 -3.009951 -0.442149 0.214308 12 1 0 -3.299548 0.456948 -0.324502 13 1 0 -3.777605 -1.198533 0.057631 14 1 0 -2.981356 -0.202799 1.277523 15 6 0 1.147427 -1.944467 0.097802 16 1 0 0.779988 -2.174847 1.095103 17 1 0 0.640141 -2.578850 -0.627527 18 1 0 2.212762 -2.168612 0.063714 19 8 0 1.656919 0.348252 0.709964 20 8 0 0.921628 0.247534 1.896395 21 8 0 -0.852256 1.198373 -0.549610 22 8 0 -0.004426 2.279233 -0.185566 23 1 0 0.792920 1.855951 0.188769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089420 0.000000 3 H 1.087370 1.765228 0.000000 4 H 1.089414 1.765447 1.772861 0.000000 5 C 1.517131 2.140937 2.173015 2.145290 0.000000 6 C 2.583991 2.876943 2.805060 3.516928 1.567460 7 H 3.355024 3.909343 3.573335 4.063295 2.000823 8 C 3.523383 3.360376 3.903247 4.468724 2.655229 9 H 3.882321 3.724721 4.489828 4.659588 2.814150 10 H 3.361064 2.875981 3.752723 4.322102 2.948898 11 C 4.865680 4.733528 5.029825 5.866643 3.989766 12 H 4.994073 4.858332 4.934014 6.058138 4.355198 13 H 5.625957 5.333055 5.883391 6.603141 4.795705 14 H 5.325109 5.383895 5.476063 6.268174 4.225860 15 C 2.514492 2.757194 3.471008 2.736135 1.519946 16 H 3.465507 3.757041 4.313524 3.734595 2.167501 17 H 2.767011 2.562647 3.775587 3.077999 2.162652 18 H 2.734545 3.096966 3.729964 2.504082 2.131846 19 O 2.384214 3.331415 2.643018 2.653823 1.438955 20 O 3.580410 4.370041 3.836764 3.977230 2.253719 21 O 2.898402 3.197492 2.591411 3.918329 2.481702 22 O 3.181195 3.828677 2.555216 3.986217 2.916497 23 H 2.778900 3.631098 2.321872 3.410486 2.375002 6 7 8 9 10 6 C 0.000000 7 H 1.314047 0.000000 8 C 1.506943 2.386486 0.000000 9 H 2.111072 2.599578 1.088337 0.000000 10 H 2.130678 3.281605 1.095272 1.751146 0.000000 11 C 2.535103 3.058117 1.525164 2.151527 2.162384 12 H 2.834394 3.493428 2.173030 3.063764 2.511550 13 H 3.468103 4.011665 2.157659 2.462049 2.504088 14 H 2.777861 2.802941 2.165090 2.517886 3.070069 15 C 2.561199 2.761634 2.991312 2.577184 3.264387 16 H 2.757171 2.541817 3.037989 2.376184 3.597519 17 H 2.893642 3.436579 2.832131 2.346340 2.801928 18 H 3.488005 3.565607 4.064881 3.652481 4.258106 19 O 2.318281 1.949178 3.691678 3.839482 4.210667 20 O 2.395646 1.292130 3.569892 3.577647 4.391816 21 O 1.363629 2.187614 2.324473 3.247878 2.649157 22 O 2.349113 2.572927 3.639278 4.432118 4.023901 23 H 2.285946 2.239125 3.760516 4.358903 4.213506 11 12 13 14 15 11 C 0.000000 12 H 1.087454 0.000000 13 H 1.089017 1.764988 0.000000 14 H 1.090198 1.761532 1.764550 0.000000 15 C 4.422028 5.071560 4.981363 4.633789 0.000000 16 H 4.259305 5.058086 4.775059 4.250877 1.087518 17 H 4.312465 4.982875 4.678803 4.731815 1.088982 18 H 5.502734 6.117993 6.068409 5.684770 1.089193 19 O 4.759210 5.064434 5.687894 4.705249 2.427115 20 O 4.331558 4.774365 5.249282 3.977322 2.844432 21 O 2.816119 2.567025 3.830348 3.136042 3.780915 22 O 4.074187 3.768004 5.137206 4.142852 4.387107 23 H 4.443393 4.355335 5.498797 4.434974 3.818001 16 17 18 19 20 16 H 0.000000 17 H 1.774888 0.000000 18 H 1.765402 1.766138 0.000000 19 O 2.698772 3.375003 2.657293 0.000000 20 O 2.555398 3.799719 3.295984 1.399434 0.000000 21 O 4.092422 4.062110 4.594246 2.933461 3.167602 22 O 4.700452 4.920546 4.976082 2.700135 3.052858 23 H 4.131457 4.511889 4.269508 1.814192 2.349374 21 22 23 21 O 0.000000 22 O 1.421127 0.000000 23 H 1.919431 0.977269 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.472197 -0.119339 -1.634241 2 1 0 0.930611 -0.701803 -2.378724 3 1 0 1.345779 0.935500 -1.865985 4 1 0 2.528930 -0.374823 -1.703994 5 6 0 0.953070 -0.464473 -0.251102 6 6 0 -0.523095 -0.002913 0.003521 7 1 0 -0.193045 0.161492 1.264774 8 6 0 -1.654316 -0.966239 -0.247913 9 1 0 -1.413494 -1.900283 0.256113 10 1 0 -1.698066 -1.190268 -1.319135 11 6 0 -3.006697 -0.454458 0.237134 12 1 0 -3.305823 0.445261 -0.295394 13 1 0 -3.771775 -1.214230 0.084293 14 1 0 -2.969772 -0.219232 1.301013 15 6 0 1.157243 -1.934436 0.077161 16 1 0 0.800012 -2.170745 1.076780 17 1 0 0.646759 -2.568558 -0.646150 18 1 0 2.223383 -2.152843 0.032587 19 8 0 1.660262 0.358452 0.694026 20 8 0 0.936227 0.249110 1.886600 21 8 0 -0.864561 1.200430 -0.539478 22 8 0 -0.019135 2.284259 -0.178683 23 1 0 0.783749 1.863671 0.186747 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5755637 1.1342988 0.9694182 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 628.5405530762 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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 = 628.5244637411 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.67D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-14-ts089.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000170 -0.000048 -0.000027 Ang= 0.02 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7592 S= 0.5046 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) = -537.132409288 A.U. after 10 cycles NFock= 10 Conv=0.92D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7592 S= 0.5046 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7592, 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 -0.000001510 0.000001056 0.000000865 2 1 -0.000000465 0.000000877 -0.000000314 3 1 -0.000000611 0.000000688 0.000000869 4 1 -0.000000261 0.000000613 -0.000000059 5 6 0.000002228 0.000002060 0.000000269 6 6 0.000001211 0.000002220 0.000007250 7 1 -0.000002868 -0.000002249 -0.000005865 8 6 -0.000000501 -0.000000973 -0.000000489 9 1 0.000000333 -0.000000059 -0.000000115 10 1 -0.000000030 0.000000469 0.000000374 11 6 -0.000000142 -0.000000400 0.000000310 12 1 -0.000000074 0.000000011 0.000000628 13 1 0.000000148 -0.000000023 0.000000169 14 1 0.000000221 -0.000000445 0.000000304 15 6 -0.000000542 -0.000000453 -0.000001435 16 1 0.000000018 -0.000000293 -0.000000633 17 1 0.000000088 -0.000000024 -0.000000412 18 1 -0.000000070 0.000000141 -0.000000740 19 8 0.000006325 0.000000679 -0.000006573 20 8 -0.000005305 -0.000001276 0.000007101 21 8 -0.000005879 -0.000004691 -0.000002947 22 8 0.000004315 0.000005051 0.000009376 23 1 0.000003371 -0.000002980 -0.000007935 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009376 RMS 0.000002885 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000016430 RMS 0.000002528 Search for a saddle point. Step number 5 out of a maximum of 131 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.07615 0.00126 0.00174 0.00221 0.00337 Eigenvalues --- 0.00559 0.00735 0.01662 0.02716 0.03157 Eigenvalues --- 0.03293 0.03431 0.03801 0.04307 0.04391 Eigenvalues --- 0.04459 0.04509 0.04553 0.04634 0.06113 Eigenvalues --- 0.06582 0.06908 0.07157 0.08186 0.09411 Eigenvalues --- 0.10659 0.11888 0.12032 0.12151 0.12411 Eigenvalues --- 0.14134 0.14219 0.14549 0.14757 0.15313 Eigenvalues --- 0.16042 0.17309 0.18727 0.20009 0.20353 Eigenvalues --- 0.21459 0.22228 0.24194 0.25311 0.27306 Eigenvalues --- 0.27673 0.29789 0.30996 0.31736 0.32857 Eigenvalues --- 0.32901 0.33085 0.33195 0.33266 0.33381 Eigenvalues --- 0.33546 0.33775 0.33931 0.34074 0.34200 Eigenvalues --- 0.34967 0.40584 0.61599 Eigenvectors required to have negative eigenvalues: R11 R8 R21 A13 D43 1 0.73833 -0.59551 -0.12001 0.11149 -0.09773 A19 R5 A39 D34 D12 1 -0.08337 0.06928 -0.06647 0.05891 0.05566 RFO step: Lambda0=9.559372738D-11 Lambda=-1.17493929D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00015085 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05871 0.00000 0.00000 0.00000 0.00000 2.05870 R2 2.05483 0.00000 0.00000 0.00000 0.00000 2.05483 R3 2.05869 0.00000 0.00000 0.00000 0.00000 2.05869 R4 2.86696 0.00000 0.00000 0.00000 0.00000 2.86696 R5 2.96207 0.00000 0.00000 0.00000 0.00000 2.96207 R6 2.87228 0.00000 0.00000 0.00000 0.00000 2.87228 R7 2.71923 0.00000 0.00000 -0.00001 -0.00001 2.71922 R8 2.48319 -0.00001 0.00000 -0.00001 -0.00001 2.48318 R9 2.84771 0.00000 0.00000 0.00000 0.00000 2.84771 R10 2.57688 0.00000 0.00000 0.00000 0.00000 2.57688 R11 2.44177 0.00000 0.00000 -0.00009 -0.00009 2.44168 R12 2.05666 0.00000 0.00000 0.00000 0.00000 2.05666 R13 2.06976 0.00000 0.00000 0.00000 0.00000 2.06976 R14 2.88214 0.00000 0.00000 0.00000 0.00000 2.88214 R15 2.05499 0.00000 0.00000 0.00000 0.00000 2.05499 R16 2.05794 0.00000 0.00000 0.00000 0.00000 2.05794 R17 2.06018 0.00000 0.00000 0.00000 0.00000 2.06017 R18 2.05511 0.00000 0.00000 0.00000 0.00000 2.05511 R19 2.05788 0.00000 0.00000 0.00000 0.00000 2.05788 R20 2.05828 0.00000 0.00000 0.00000 0.00000 2.05828 R21 2.64455 0.00001 0.00000 0.00005 0.00005 2.64460 R22 2.68554 0.00001 0.00000 0.00004 0.00004 2.68558 R23 1.84677 0.00000 0.00000 0.00001 0.00001 1.84678 A1 1.89148 0.00000 0.00000 -0.00001 -0.00001 1.89147 A2 1.88923 0.00000 0.00000 0.00000 0.00000 1.88923 A3 1.90846 0.00000 0.00000 0.00000 0.00000 1.90847 A4 1.90353 0.00000 0.00000 0.00000 0.00000 1.90352 A5 1.95541 0.00000 0.00000 0.00001 0.00001 1.95542 A6 1.91446 0.00000 0.00000 0.00000 0.00000 1.91445 A7 1.98598 0.00000 0.00000 -0.00001 -0.00001 1.98596 A8 1.95082 0.00000 0.00000 0.00000 0.00000 1.95082 A9 1.87605 0.00000 0.00000 0.00000 0.00000 1.87605 A10 1.95649 0.00000 0.00000 0.00000 0.00000 1.95649 A11 1.75966 0.00000 0.00000 0.00001 0.00001 1.75967 A12 1.92326 0.00000 0.00000 0.00000 0.00000 1.92326 A13 1.52700 0.00000 0.00000 -0.00001 -0.00001 1.52699 A14 2.08473 0.00000 0.00000 -0.00004 -0.00004 2.08470 A15 2.01639 0.00000 0.00000 -0.00002 -0.00002 2.01637 A16 2.01382 0.00000 0.00000 0.00005 0.00005 2.01387 A17 1.91207 0.00000 0.00000 -0.00003 -0.00003 1.91205 A18 1.88567 0.00000 0.00000 0.00004 0.00004 1.88571 A19 2.33215 0.00000 0.00000 0.00003 0.00003 2.33219 A20 1.88100 0.00000 0.00000 -0.00001 -0.00001 1.88099 A21 1.90067 0.00000 0.00000 0.00000 0.00000 1.90067 A22 1.98020 0.00000 0.00000 0.00002 0.00002 1.98021 A23 1.86110 0.00000 0.00000 -0.00001 -0.00001 1.86109 A24 1.91443 0.00000 0.00000 0.00000 0.00000 1.91443 A25 1.92225 0.00000 0.00000 0.00000 0.00000 1.92225 A26 1.94528 0.00000 0.00000 0.00000 0.00000 1.94529 A27 1.92219 0.00000 0.00000 0.00000 0.00000 1.92219 A28 1.93127 0.00000 0.00000 0.00000 0.00000 1.93128 A29 1.89151 0.00000 0.00000 0.00000 0.00000 1.89151 A30 1.88460 0.00000 0.00000 0.00000 0.00000 1.88460 A31 1.88734 0.00000 0.00000 0.00000 0.00000 1.88735 A32 1.94393 0.00000 0.00000 -0.00001 -0.00001 1.94392 A33 1.93557 0.00000 0.00000 0.00001 0.00001 1.93558 A34 1.89291 0.00000 0.00000 0.00000 0.00000 1.89291 A35 1.90711 0.00000 0.00000 0.00000 0.00000 1.90711 A36 1.89186 0.00000 0.00000 0.00000 0.00000 1.89186 A37 1.89115 0.00000 0.00000 0.00000 0.00000 1.89115 A38 1.83462 0.00000 0.00000 -0.00002 -0.00002 1.83460 A39 1.61817 0.00000 0.00000 0.00001 0.00001 1.61819 A40 2.00749 -0.00001 0.00000 -0.00005 -0.00005 2.00744 A41 1.82911 0.00000 0.00000 -0.00003 -0.00003 1.82908 D1 -1.17438 0.00000 0.00000 -0.00015 -0.00015 -1.17453 D2 1.06361 0.00000 0.00000 -0.00015 -0.00015 1.06346 D3 -3.10704 0.00000 0.00000 -0.00015 -0.00015 -3.10720 D4 0.92294 0.00000 0.00000 -0.00015 -0.00015 0.92279 D5 -3.12224 0.00000 0.00000 -0.00016 -0.00016 -3.12240 D6 -1.00972 0.00000 0.00000 -0.00016 -0.00016 -1.00987 D7 3.03955 0.00000 0.00000 -0.00015 -0.00015 3.03939 D8 -1.00564 0.00000 0.00000 -0.00016 -0.00016 -1.00580 D9 1.10688 0.00000 0.00000 -0.00016 -0.00016 1.10673 D10 -2.58941 0.00000 0.00000 0.00000 0.00000 -2.58941 D11 1.63595 0.00000 0.00000 -0.00004 -0.00004 1.63591 D12 -0.66069 0.00000 0.00000 -0.00003 -0.00003 -0.66073 D13 1.45868 0.00000 0.00000 0.00001 0.00001 1.45869 D14 -0.59914 0.00000 0.00000 -0.00003 -0.00003 -0.59917 D15 -2.89578 0.00000 0.00000 -0.00003 -0.00003 -2.89581 D16 -0.58667 0.00000 0.00000 0.00000 0.00000 -0.58666 D17 -2.64449 0.00000 0.00000 -0.00004 -0.00004 -2.64453 D18 1.34206 0.00000 0.00000 -0.00004 -0.00004 1.34202 D19 3.12296 0.00000 0.00000 -0.00004 -0.00004 3.12292 D20 -1.03219 0.00000 0.00000 -0.00004 -0.00004 -1.03223 D21 1.04246 0.00000 0.00000 -0.00003 -0.00003 1.04243 D22 -0.90663 0.00000 0.00000 -0.00005 -0.00005 -0.90668 D23 1.22140 0.00000 0.00000 -0.00005 -0.00005 1.22135 D24 -2.98713 0.00000 0.00000 -0.00004 -0.00004 -2.98717 D25 1.03806 0.00000 0.00000 -0.00003 -0.00003 1.03803 D26 -3.11709 0.00000 0.00000 -0.00004 -0.00004 -3.11712 D27 -1.04244 0.00000 0.00000 -0.00003 -0.00003 -1.04246 D28 2.89697 0.00000 0.00000 -0.00005 -0.00005 2.89692 D29 0.81317 0.00000 0.00000 -0.00004 -0.00004 0.81313 D30 -1.25647 0.00000 0.00000 -0.00005 -0.00005 -1.25651 D31 0.28165 0.00000 0.00000 0.00002 0.00002 0.28167 D32 2.40384 0.00000 0.00000 -0.00002 -0.00002 2.40382 D33 -1.74724 0.00000 0.00000 0.00004 0.00004 -1.74719 D34 0.86808 0.00000 0.00000 0.00020 0.00020 0.86828 D35 -1.14441 0.00000 0.00000 0.00022 0.00022 -1.14419 D36 2.99131 0.00000 0.00000 0.00021 0.00021 2.99152 D37 -0.91655 0.00000 0.00000 0.00021 0.00021 -0.91635 D38 -2.92905 0.00000 0.00000 0.00023 0.00023 -2.92882 D39 1.20668 0.00000 0.00000 0.00022 0.00022 1.20689 D40 -3.06273 0.00000 0.00000 0.00018 0.00018 -3.06255 D41 1.20796 0.00000 0.00000 0.00020 0.00020 1.20816 D42 -0.93950 0.00000 0.00000 0.00019 0.00019 -0.93931 D43 -0.94836 0.00001 0.00000 -0.00017 -0.00017 -0.94853 D44 0.74087 0.00001 0.00000 -0.00021 -0.00021 0.74066 D45 2.94783 0.00001 0.00000 -0.00014 -0.00014 2.94769 D46 0.18392 0.00000 0.00000 -0.00003 -0.00003 0.18389 D47 1.10126 0.00000 0.00000 0.00003 0.00003 1.10129 D48 -3.08191 0.00000 0.00000 0.00003 0.00003 -3.08188 D49 -0.99614 0.00000 0.00000 0.00003 0.00003 -0.99611 D50 -3.07747 0.00000 0.00000 0.00003 0.00003 -3.07744 D51 -0.97746 0.00000 0.00000 0.00003 0.00003 -0.97743 D52 1.10831 0.00000 0.00000 0.00003 0.00003 1.10834 D53 -1.03429 0.00000 0.00000 0.00002 0.00002 -1.03427 D54 1.06573 0.00000 0.00000 0.00002 0.00002 1.06575 D55 -3.13169 0.00000 0.00000 0.00002 0.00002 -3.13167 D56 -0.59844 0.00000 0.00000 0.00003 0.00003 -0.59840 D57 0.27801 0.00002 0.00000 0.00082 0.00082 0.27883 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000731 0.001800 YES RMS Displacement 0.000151 0.001200 YES Predicted change in Energy=-5.826899D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0894 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0874 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0894 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5171 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5675 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5199 -DE/DX = 0.0 ! ! R7 R(5,19) 1.439 -DE/DX = 0.0 ! ! R8 R(6,7) 1.314 -DE/DX = 0.0 ! ! R9 R(6,8) 1.5069 -DE/DX = 0.0 ! ! R10 R(6,21) 1.3636 -DE/DX = 0.0 ! ! R11 R(7,20) 1.2921 -DE/DX = 0.0 ! ! R12 R(8,9) 1.0883 -DE/DX = 0.0 ! ! R13 R(8,10) 1.0953 -DE/DX = 0.0 ! ! R14 R(8,11) 1.5252 -DE/DX = 0.0 ! ! R15 R(11,12) 1.0875 -DE/DX = 0.0 ! ! R16 R(11,13) 1.089 -DE/DX = 0.0 ! ! R17 R(11,14) 1.0902 -DE/DX = 0.0 ! ! R18 R(15,16) 1.0875 -DE/DX = 0.0 ! ! R19 R(15,17) 1.089 -DE/DX = 0.0 ! ! R20 R(15,18) 1.0892 -DE/DX = 0.0 ! ! R21 R(19,20) 1.3994 -DE/DX = 0.0 ! ! R22 R(21,22) 1.4211 -DE/DX = 0.0 ! ! R23 R(22,23) 0.9773 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.3741 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.2449 -DE/DX = 0.0 ! ! A3 A(2,1,5) 109.3468 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.0641 -DE/DX = 0.0 ! ! A5 A(3,1,5) 112.037 -DE/DX = 0.0 ! ! A6 A(4,1,5) 109.6903 -DE/DX = 0.0 ! ! A7 A(1,5,6) 113.7881 -DE/DX = 0.0 ! ! A8 A(1,5,15) 111.7737 -DE/DX = 0.0 ! ! A9 A(1,5,19) 107.49 -DE/DX = 0.0 ! ! A10 A(6,5,15) 112.0986 -DE/DX = 0.0 ! ! A11 A(6,5,19) 100.821 -DE/DX = 0.0 ! ! A12 A(15,5,19) 110.1949 -DE/DX = 0.0 ! ! A13 A(5,6,7) 87.4906 -DE/DX = 0.0 ! ! A14 A(5,6,8) 119.4464 -DE/DX = 0.0 ! ! A15 A(5,6,21) 115.5305 -DE/DX = 0.0 ! ! A16 A(7,6,8) 115.3834 -DE/DX = 0.0 ! ! A17 A(7,6,21) 109.5538 -DE/DX = 0.0 ! ! A18 A(8,6,21) 108.0412 -DE/DX = 0.0 ! ! A19 A(6,7,20) 133.6224 -DE/DX = 0.0 ! ! A20 A(6,8,9) 107.7734 -DE/DX = 0.0 ! ! A21 A(6,8,10) 108.9006 -DE/DX = 0.0 ! ! A22 A(6,8,11) 113.4569 -DE/DX = 0.0 ! ! A23 A(9,8,10) 106.6331 -DE/DX = 0.0 ! ! A24 A(9,8,11) 109.6887 -DE/DX = 0.0 ! ! A25 A(10,8,11) 110.1368 -DE/DX = 0.0 ! ! A26 A(8,11,12) 111.4566 -DE/DX = 0.0 ! ! A27 A(8,11,13) 110.1335 -DE/DX = 0.0 ! ! A28 A(8,11,14) 110.6538 -DE/DX = 0.0 ! ! A29 A(12,11,13) 108.3758 -DE/DX = 0.0 ! ! A30 A(12,11,14) 107.9797 -DE/DX = 0.0 ! ! A31 A(13,11,14) 108.1368 -DE/DX = 0.0 ! ! A32 A(5,15,16) 111.379 -DE/DX = 0.0 ! ! A33 A(5,15,17) 110.9001 -DE/DX = 0.0 ! ! A34 A(5,15,18) 108.4559 -DE/DX = 0.0 ! ! A35 A(16,15,17) 109.2693 -DE/DX = 0.0 ! ! A36 A(16,15,18) 108.3955 -DE/DX = 0.0 ! ! A37 A(17,15,18) 108.355 -DE/DX = 0.0 ! ! A38 A(5,19,20) 105.1159 -DE/DX = 0.0 ! ! A39 A(7,20,19) 92.7146 -DE/DX = 0.0 ! ! A40 A(6,21,22) 115.0207 -DE/DX = 0.0 ! ! A41 A(21,22,23) 104.8004 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) -67.2873 -DE/DX = 0.0 ! ! D2 D(2,1,5,15) 60.9406 -DE/DX = 0.0 ! ! D3 D(2,1,5,19) -178.0206 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) 52.8808 -DE/DX = 0.0 ! ! D5 D(3,1,5,15) -178.8914 -DE/DX = 0.0 ! ! D6 D(3,1,5,19) -57.8525 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) 174.1531 -DE/DX = 0.0 ! ! D8 D(4,1,5,15) -57.6191 -DE/DX = 0.0 ! ! D9 D(4,1,5,19) 63.4198 -DE/DX = 0.0 ! ! D10 D(1,5,6,7) -148.3625 -DE/DX = 0.0 ! ! D11 D(1,5,6,8) 93.7331 -DE/DX = 0.0 ! ! D12 D(1,5,6,21) -37.8548 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) 83.5763 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) -34.3281 -DE/DX = 0.0 ! ! D15 D(15,5,6,21) -165.916 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) -33.6135 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) -151.5179 -DE/DX = 0.0 ! ! D18 D(19,5,6,21) 76.8942 -DE/DX = 0.0 ! ! D19 D(1,5,15,16) 178.9324 -DE/DX = 0.0 ! ! D20 D(1,5,15,17) -59.1402 -DE/DX = 0.0 ! ! D21 D(1,5,15,18) 59.7284 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) -51.9463 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) 69.9812 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) -171.1502 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) 59.4766 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) -178.5959 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) -59.7273 -DE/DX = 0.0 ! ! D28 D(1,5,19,20) 165.984 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) 46.5913 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) -71.9902 -DE/DX = 0.0 ! ! D31 D(5,6,7,20) 16.1376 -DE/DX = 0.0 ! ! D32 D(8,6,7,20) 137.7297 -DE/DX = 0.0 ! ! D33 D(21,6,7,20) -100.1094 -DE/DX = 0.0 ! ! D34 D(5,6,8,9) 49.7373 -DE/DX = 0.0 ! ! D35 D(5,6,8,10) -65.57 -DE/DX = 0.0 ! ! D36 D(5,6,8,11) 171.3895 -DE/DX = 0.0 ! ! D37 D(7,6,8,9) -52.5147 -DE/DX = 0.0 ! ! D38 D(7,6,8,10) -167.822 -DE/DX = 0.0 ! ! D39 D(7,6,8,11) 69.1375 -DE/DX = 0.0 ! ! D40 D(21,6,8,9) -175.4818 -DE/DX = 0.0 ! ! D41 D(21,6,8,10) 69.2109 -DE/DX = 0.0 ! ! D42 D(21,6,8,11) -53.8296 -DE/DX = 0.0 ! ! D43 D(5,6,21,22) -54.3369 -DE/DX = 0.0 ! ! D44 D(7,6,21,22) 42.4486 -DE/DX = 0.0 ! ! D45 D(8,6,21,22) 168.8984 -DE/DX = 0.0 ! ! D46 D(6,7,20,19) 10.5379 -DE/DX = 0.0 ! ! D47 D(6,8,11,12) 63.0977 -DE/DX = 0.0 ! ! D48 D(6,8,11,13) -176.5803 -DE/DX = 0.0 ! ! D49 D(6,8,11,14) -57.0746 -DE/DX = 0.0 ! ! D50 D(9,8,11,12) -176.3262 -DE/DX = 0.0 ! ! D51 D(9,8,11,13) -56.0042 -DE/DX = 0.0 ! ! D52 D(9,8,11,14) 63.5015 -DE/DX = 0.0 ! ! D53 D(10,8,11,12) -59.2602 -DE/DX = 0.0 ! ! D54 D(10,8,11,13) 61.0618 -DE/DX = 0.0 ! ! D55 D(10,8,11,14) -179.4325 -DE/DX = 0.0 ! ! D56 D(5,19,20,7) -34.288 -DE/DX = 0.0 ! ! D57 D(6,21,22,23) 15.9287 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.487283 -0.138004 -1.617966 2 1 0 0.949358 -0.720654 -2.364954 3 1 0 1.368496 0.916530 -1.855073 4 1 0 2.543244 -0.399278 -1.677168 5 6 0 0.953938 -0.474804 -0.238185 6 6 0 -0.522011 -0.004520 0.001272 7 1 0 -0.202453 0.163283 1.264777 8 6 0 -1.655972 -0.962944 -0.256476 9 1 0 -1.424600 -1.896177 0.253446 10 1 0 -1.691267 -1.191091 -1.327140 11 6 0 -3.009951 -0.442149 0.214308 12 1 0 -3.299548 0.456948 -0.324502 13 1 0 -3.777605 -1.198533 0.057631 14 1 0 -2.981356 -0.202799 1.277523 15 6 0 1.147427 -1.944467 0.097802 16 1 0 0.779988 -2.174847 1.095103 17 1 0 0.640141 -2.578850 -0.627527 18 1 0 2.212762 -2.168612 0.063714 19 8 0 1.656919 0.348252 0.709964 20 8 0 0.921628 0.247534 1.896395 21 8 0 -0.852256 1.198373 -0.549610 22 8 0 -0.004426 2.279233 -0.185566 23 1 0 0.792920 1.855951 0.188769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089420 0.000000 3 H 1.087370 1.765228 0.000000 4 H 1.089414 1.765447 1.772861 0.000000 5 C 1.517131 2.140937 2.173015 2.145290 0.000000 6 C 2.583991 2.876943 2.805060 3.516928 1.567460 7 H 3.355024 3.909343 3.573335 4.063295 2.000823 8 C 3.523383 3.360376 3.903247 4.468724 2.655229 9 H 3.882321 3.724721 4.489828 4.659588 2.814150 10 H 3.361064 2.875981 3.752723 4.322102 2.948898 11 C 4.865680 4.733528 5.029825 5.866643 3.989766 12 H 4.994073 4.858332 4.934014 6.058138 4.355198 13 H 5.625957 5.333055 5.883391 6.603141 4.795705 14 H 5.325109 5.383895 5.476063 6.268174 4.225860 15 C 2.514492 2.757194 3.471008 2.736135 1.519946 16 H 3.465507 3.757041 4.313524 3.734595 2.167501 17 H 2.767011 2.562647 3.775587 3.077999 2.162652 18 H 2.734545 3.096966 3.729964 2.504082 2.131846 19 O 2.384214 3.331415 2.643018 2.653823 1.438955 20 O 3.580410 4.370041 3.836764 3.977230 2.253719 21 O 2.898402 3.197492 2.591411 3.918329 2.481702 22 O 3.181195 3.828677 2.555216 3.986217 2.916497 23 H 2.778900 3.631098 2.321872 3.410486 2.375002 6 7 8 9 10 6 C 0.000000 7 H 1.314047 0.000000 8 C 1.506943 2.386486 0.000000 9 H 2.111072 2.599578 1.088337 0.000000 10 H 2.130678 3.281605 1.095272 1.751146 0.000000 11 C 2.535103 3.058117 1.525164 2.151527 2.162384 12 H 2.834394 3.493428 2.173030 3.063764 2.511550 13 H 3.468103 4.011665 2.157659 2.462049 2.504088 14 H 2.777861 2.802941 2.165090 2.517886 3.070069 15 C 2.561199 2.761634 2.991312 2.577184 3.264387 16 H 2.757171 2.541817 3.037989 2.376184 3.597519 17 H 2.893642 3.436579 2.832131 2.346340 2.801928 18 H 3.488005 3.565607 4.064881 3.652481 4.258106 19 O 2.318281 1.949178 3.691678 3.839482 4.210667 20 O 2.395646 1.292130 3.569892 3.577647 4.391816 21 O 1.363629 2.187614 2.324473 3.247878 2.649157 22 O 2.349113 2.572927 3.639278 4.432118 4.023901 23 H 2.285946 2.239125 3.760516 4.358903 4.213506 11 12 13 14 15 11 C 0.000000 12 H 1.087454 0.000000 13 H 1.089017 1.764988 0.000000 14 H 1.090198 1.761532 1.764550 0.000000 15 C 4.422028 5.071560 4.981363 4.633789 0.000000 16 H 4.259305 5.058086 4.775059 4.250877 1.087518 17 H 4.312465 4.982875 4.678803 4.731815 1.088982 18 H 5.502734 6.117993 6.068409 5.684770 1.089193 19 O 4.759210 5.064434 5.687894 4.705249 2.427115 20 O 4.331558 4.774365 5.249282 3.977322 2.844432 21 O 2.816119 2.567025 3.830348 3.136042 3.780915 22 O 4.074187 3.768004 5.137206 4.142852 4.387107 23 H 4.443393 4.355335 5.498797 4.434974 3.818001 16 17 18 19 20 16 H 0.000000 17 H 1.774888 0.000000 18 H 1.765402 1.766138 0.000000 19 O 2.698772 3.375003 2.657293 0.000000 20 O 2.555398 3.799719 3.295984 1.399434 0.000000 21 O 4.092422 4.062110 4.594246 2.933461 3.167602 22 O 4.700452 4.920546 4.976082 2.700135 3.052858 23 H 4.131457 4.511889 4.269508 1.814192 2.349374 21 22 23 21 O 0.000000 22 O 1.421127 0.000000 23 H 1.919431 0.977269 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.472197 -0.119339 -1.634241 2 1 0 0.930611 -0.701803 -2.378724 3 1 0 1.345779 0.935500 -1.865985 4 1 0 2.528930 -0.374823 -1.703994 5 6 0 0.953070 -0.464473 -0.251102 6 6 0 -0.523095 -0.002913 0.003521 7 1 0 -0.193045 0.161492 1.264774 8 6 0 -1.654316 -0.966239 -0.247913 9 1 0 -1.413494 -1.900283 0.256113 10 1 0 -1.698066 -1.190268 -1.319135 11 6 0 -3.006697 -0.454458 0.237134 12 1 0 -3.305823 0.445261 -0.295394 13 1 0 -3.771775 -1.214230 0.084293 14 1 0 -2.969772 -0.219232 1.301013 15 6 0 1.157243 -1.934436 0.077161 16 1 0 0.800012 -2.170745 1.076780 17 1 0 0.646759 -2.568558 -0.646150 18 1 0 2.223383 -2.152843 0.032587 19 8 0 1.660262 0.358452 0.694026 20 8 0 0.936227 0.249110 1.886600 21 8 0 -0.864561 1.200430 -0.539478 22 8 0 -0.019135 2.284259 -0.178683 23 1 0 0.783749 1.863671 0.186747 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5755637 1.1342988 0.9694182 ********************************************************************** 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.35585 -19.33297 -19.31964 -19.30843 -10.37921 Alpha occ. eigenvalues -- -10.37777 -10.31146 -10.29659 -10.29375 -10.28659 Alpha occ. eigenvalues -- -1.27557 -1.24884 -1.05370 -0.99720 -0.91058 Alpha occ. eigenvalues -- -0.87884 -0.81469 -0.80310 -0.73451 -0.70054 Alpha occ. eigenvalues -- -0.63313 -0.62372 -0.60798 -0.57091 -0.56171 Alpha occ. eigenvalues -- -0.55314 -0.53230 -0.51781 -0.50767 -0.50486 Alpha occ. eigenvalues -- -0.49774 -0.48642 -0.47295 -0.46947 -0.45100 Alpha occ. eigenvalues -- -0.44513 -0.43591 -0.42212 -0.38878 -0.35093 Alpha occ. eigenvalues -- -0.31080 Alpha virt. eigenvalues -- 0.02492 0.03168 0.03709 0.04124 0.05213 Alpha virt. eigenvalues -- 0.05258 0.05676 0.05929 0.06382 0.07013 Alpha virt. eigenvalues -- 0.07822 0.08250 0.08308 0.09352 0.09750 Alpha virt. eigenvalues -- 0.10792 0.11146 0.11251 0.11534 0.11766 Alpha virt. eigenvalues -- 0.12152 0.12746 0.13272 0.13516 0.13942 Alpha virt. eigenvalues -- 0.14052 0.14697 0.15130 0.15333 0.15724 Alpha virt. eigenvalues -- 0.16580 0.16901 0.17097 0.17959 0.18426 Alpha virt. eigenvalues -- 0.19194 0.19623 0.20083 0.20533 0.21106 Alpha virt. eigenvalues -- 0.21457 0.21789 0.22438 0.22693 0.23366 Alpha virt. eigenvalues -- 0.23415 0.23663 0.23922 0.24746 0.25011 Alpha virt. eigenvalues -- 0.25618 0.26294 0.26581 0.27145 0.27429 Alpha virt. eigenvalues -- 0.28032 0.28165 0.28595 0.29189 0.29544 Alpha virt. eigenvalues -- 0.30060 0.30350 0.30941 0.31673 0.32231 Alpha virt. eigenvalues -- 0.32350 0.32893 0.33071 0.33981 0.34718 Alpha virt. eigenvalues -- 0.35089 0.35130 0.35610 0.36258 0.36523 Alpha virt. eigenvalues -- 0.37008 0.37280 0.37812 0.38697 0.39005 Alpha virt. eigenvalues -- 0.39282 0.39471 0.39595 0.40393 0.40561 Alpha virt. eigenvalues -- 0.41079 0.41672 0.41842 0.42792 0.42827 Alpha virt. eigenvalues -- 0.43356 0.43675 0.44271 0.44660 0.45378 Alpha virt. eigenvalues -- 0.45487 0.46085 0.46242 0.46823 0.47211 Alpha virt. eigenvalues -- 0.47426 0.47634 0.48195 0.48337 0.48811 Alpha virt. eigenvalues -- 0.49285 0.50339 0.50694 0.50989 0.51544 Alpha virt. eigenvalues -- 0.51974 0.52584 0.52872 0.53444 0.54179 Alpha virt. eigenvalues -- 0.54839 0.55345 0.55383 0.55805 0.56468 Alpha virt. eigenvalues -- 0.56696 0.57187 0.57649 0.58342 0.58841 Alpha virt. eigenvalues -- 0.60050 0.60411 0.60876 0.61208 0.61633 Alpha virt. eigenvalues -- 0.62799 0.63282 0.63809 0.64570 0.64675 Alpha virt. eigenvalues -- 0.65504 0.65993 0.66492 0.66848 0.67072 Alpha virt. eigenvalues -- 0.69509 0.70137 0.70470 0.70753 0.71453 Alpha virt. eigenvalues -- 0.72513 0.72994 0.73941 0.74669 0.75211 Alpha virt. eigenvalues -- 0.75290 0.75872 0.76739 0.77238 0.77958 Alpha virt. eigenvalues -- 0.78818 0.79064 0.79341 0.80232 0.80877 Alpha virt. eigenvalues -- 0.81099 0.81866 0.82414 0.82616 0.82886 Alpha virt. eigenvalues -- 0.84268 0.84874 0.85163 0.85953 0.86395 Alpha virt. eigenvalues -- 0.86752 0.86870 0.87476 0.88470 0.89314 Alpha virt. eigenvalues -- 0.89936 0.90565 0.90888 0.91248 0.92034 Alpha virt. eigenvalues -- 0.92569 0.93084 0.93791 0.93957 0.94112 Alpha virt. eigenvalues -- 0.95002 0.95630 0.96777 0.97714 0.97850 Alpha virt. eigenvalues -- 0.98284 0.98947 0.99427 0.99501 1.00099 Alpha virt. eigenvalues -- 1.00646 1.01919 1.02237 1.02868 1.03179 Alpha virt. eigenvalues -- 1.03429 1.04652 1.05333 1.05673 1.06420 Alpha virt. eigenvalues -- 1.06630 1.07598 1.08437 1.08975 1.09263 Alpha virt. eigenvalues -- 1.10689 1.11092 1.11319 1.11973 1.13350 Alpha virt. eigenvalues -- 1.13588 1.13925 1.14360 1.14715 1.15137 Alpha virt. eigenvalues -- 1.16671 1.17021 1.17771 1.18066 1.19215 Alpha virt. eigenvalues -- 1.19680 1.20383 1.20838 1.21241 1.22943 Alpha virt. eigenvalues -- 1.23192 1.23565 1.24025 1.24639 1.25431 Alpha virt. eigenvalues -- 1.26264 1.26688 1.27961 1.28350 1.28491 Alpha virt. eigenvalues -- 1.29064 1.29870 1.30044 1.31307 1.31467 Alpha virt. eigenvalues -- 1.32530 1.33873 1.34223 1.34970 1.35573 Alpha virt. eigenvalues -- 1.36298 1.38320 1.38636 1.39070 1.39749 Alpha virt. eigenvalues -- 1.40030 1.40765 1.41498 1.41968 1.43138 Alpha virt. eigenvalues -- 1.43703 1.44609 1.44974 1.46310 1.47106 Alpha virt. eigenvalues -- 1.47796 1.48147 1.49340 1.49642 1.50650 Alpha virt. eigenvalues -- 1.51164 1.51636 1.52071 1.52398 1.53140 Alpha virt. eigenvalues -- 1.54128 1.55143 1.55729 1.55992 1.57100 Alpha virt. eigenvalues -- 1.57273 1.57863 1.58595 1.59190 1.59414 Alpha virt. eigenvalues -- 1.59905 1.60963 1.61992 1.62403 1.62971 Alpha virt. eigenvalues -- 1.63074 1.64088 1.64158 1.64728 1.65553 Alpha virt. eigenvalues -- 1.65669 1.67069 1.67494 1.68137 1.68446 Alpha virt. eigenvalues -- 1.69258 1.70114 1.70906 1.71369 1.71790 Alpha virt. eigenvalues -- 1.72303 1.73389 1.73515 1.74602 1.76018 Alpha virt. eigenvalues -- 1.76277 1.77447 1.78251 1.78974 1.79397 Alpha virt. eigenvalues -- 1.80413 1.80968 1.81672 1.82310 1.83048 Alpha virt. eigenvalues -- 1.83427 1.84046 1.84355 1.85297 1.86983 Alpha virt. eigenvalues -- 1.87472 1.87533 1.88334 1.89546 1.91388 Alpha virt. eigenvalues -- 1.91731 1.92904 1.93768 1.94299 1.95246 Alpha virt. eigenvalues -- 1.96294 1.96917 1.98206 1.99084 2.00431 Alpha virt. eigenvalues -- 2.01553 2.02025 2.03202 2.03398 2.04379 Alpha virt. eigenvalues -- 2.04965 2.06381 2.08304 2.08917 2.09270 Alpha virt. eigenvalues -- 2.10861 2.11280 2.12613 2.13160 2.13519 Alpha virt. eigenvalues -- 2.14403 2.15049 2.15827 2.16759 2.17233 Alpha virt. eigenvalues -- 2.17375 2.19322 2.19848 2.20554 2.21365 Alpha virt. eigenvalues -- 2.22108 2.23296 2.24100 2.25225 2.26265 Alpha virt. eigenvalues -- 2.27397 2.27568 2.29096 2.30826 2.31932 Alpha virt. eigenvalues -- 2.32648 2.33908 2.34633 2.35118 2.36136 Alpha virt. eigenvalues -- 2.37599 2.38545 2.39336 2.40341 2.40873 Alpha virt. eigenvalues -- 2.42652 2.44315 2.45932 2.46872 2.47978 Alpha virt. eigenvalues -- 2.50702 2.51054 2.52107 2.53897 2.55581 Alpha virt. eigenvalues -- 2.56355 2.58258 2.60290 2.61066 2.61877 Alpha virt. eigenvalues -- 2.63109 2.65661 2.66819 2.68739 2.69788 Alpha virt. eigenvalues -- 2.70808 2.73497 2.75040 2.75519 2.76616 Alpha virt. eigenvalues -- 2.78947 2.80538 2.81834 2.83224 2.85409 Alpha virt. eigenvalues -- 2.86954 2.88443 2.89236 2.91286 2.92526 Alpha virt. eigenvalues -- 2.93581 2.95716 2.98457 3.01468 3.03705 Alpha virt. eigenvalues -- 3.04634 3.05857 3.06150 3.08727 3.11408 Alpha virt. eigenvalues -- 3.12699 3.14461 3.15769 3.19067 3.20461 Alpha virt. eigenvalues -- 3.20853 3.24451 3.24916 3.25990 3.26920 Alpha virt. eigenvalues -- 3.27614 3.28320 3.30192 3.31048 3.32049 Alpha virt. eigenvalues -- 3.36201 3.36985 3.37485 3.37890 3.38598 Alpha virt. eigenvalues -- 3.39836 3.40751 3.42266 3.43307 3.44006 Alpha virt. eigenvalues -- 3.45166 3.46077 3.47544 3.47984 3.49640 Alpha virt. eigenvalues -- 3.50135 3.51778 3.52765 3.54216 3.54579 Alpha virt. eigenvalues -- 3.56141 3.56463 3.57537 3.59268 3.59677 Alpha virt. eigenvalues -- 3.60191 3.61259 3.63387 3.63508 3.65414 Alpha virt. eigenvalues -- 3.66634 3.67426 3.68515 3.68943 3.69860 Alpha virt. eigenvalues -- 3.70676 3.71487 3.72551 3.73008 3.74923 Alpha virt. eigenvalues -- 3.75491 3.76407 3.76950 3.77687 3.78818 Alpha virt. eigenvalues -- 3.80596 3.82582 3.83962 3.84296 3.86008 Alpha virt. eigenvalues -- 3.87724 3.88676 3.89431 3.91874 3.92908 Alpha virt. eigenvalues -- 3.93152 3.94420 3.95322 3.98136 3.98971 Alpha virt. eigenvalues -- 3.99806 4.01275 4.02292 4.03004 4.03508 Alpha virt. eigenvalues -- 4.04505 4.06013 4.07156 4.07856 4.08211 Alpha virt. eigenvalues -- 4.08776 4.10828 4.12258 4.13857 4.14255 Alpha virt. eigenvalues -- 4.14762 4.15437 4.17123 4.19281 4.20693 Alpha virt. eigenvalues -- 4.22809 4.23931 4.24959 4.26167 4.28131 Alpha virt. eigenvalues -- 4.28817 4.29251 4.31499 4.32073 4.33635 Alpha virt. eigenvalues -- 4.34714 4.36098 4.37240 4.38006 4.39426 Alpha virt. eigenvalues -- 4.40894 4.43998 4.44528 4.45471 4.46956 Alpha virt. eigenvalues -- 4.48165 4.49658 4.50431 4.52004 4.52534 Alpha virt. eigenvalues -- 4.54153 4.56541 4.56939 4.60322 4.61076 Alpha virt. eigenvalues -- 4.62115 4.63125 4.64689 4.64796 4.65562 Alpha virt. eigenvalues -- 4.66509 4.67538 4.68382 4.69189 4.71269 Alpha virt. eigenvalues -- 4.73428 4.73638 4.76191 4.76709 4.78318 Alpha virt. eigenvalues -- 4.79582 4.80674 4.81544 4.83423 4.84856 Alpha virt. eigenvalues -- 4.86402 4.87537 4.88739 4.89744 4.90705 Alpha virt. eigenvalues -- 4.93513 4.94879 4.96381 4.98104 4.98449 Alpha virt. eigenvalues -- 4.99766 5.01045 5.03433 5.04324 5.05782 Alpha virt. eigenvalues -- 5.07128 5.09204 5.10674 5.11212 5.13271 Alpha virt. eigenvalues -- 5.14473 5.15111 5.15197 5.17585 5.18605 Alpha virt. eigenvalues -- 5.19259 5.20051 5.21548 5.24365 5.26054 Alpha virt. eigenvalues -- 5.26503 5.27369 5.27769 5.30769 5.31092 Alpha virt. eigenvalues -- 5.33364 5.35958 5.38025 5.38662 5.40405 Alpha virt. eigenvalues -- 5.41379 5.43345 5.44693 5.46237 5.46647 Alpha virt. eigenvalues -- 5.49234 5.51486 5.55791 5.56470 5.58073 Alpha virt. eigenvalues -- 5.59016 5.60478 5.62384 5.65753 5.68143 Alpha virt. eigenvalues -- 5.73104 5.76692 5.80272 5.82291 5.85587 Alpha virt. eigenvalues -- 5.90274 5.90460 5.92319 5.95494 5.96189 Alpha virt. eigenvalues -- 5.97300 5.97837 5.98932 6.01491 6.05782 Alpha virt. eigenvalues -- 6.06165 6.07513 6.09197 6.13782 6.14730 Alpha virt. eigenvalues -- 6.18316 6.26932 6.27714 6.28893 6.33681 Alpha virt. eigenvalues -- 6.38981 6.43711 6.49474 6.51731 6.53340 Alpha virt. eigenvalues -- 6.57042 6.58609 6.59178 6.60076 6.62444 Alpha virt. eigenvalues -- 6.66207 6.67222 6.69047 6.69601 6.71250 Alpha virt. eigenvalues -- 6.73165 6.75793 6.78720 6.79432 6.81911 Alpha virt. eigenvalues -- 6.85429 6.88782 6.92596 6.97820 6.98412 Alpha virt. eigenvalues -- 6.99926 7.00958 7.04030 7.05181 7.09457 Alpha virt. eigenvalues -- 7.10424 7.13368 7.14931 7.18054 7.18512 Alpha virt. eigenvalues -- 7.20310 7.31986 7.34584 7.38220 7.45155 Alpha virt. eigenvalues -- 7.48863 7.52113 7.56603 7.60088 7.66438 Alpha virt. eigenvalues -- 7.67671 7.74512 7.92705 8.03326 8.05471 Alpha virt. eigenvalues -- 8.25741 8.48998 8.54617 14.69901 15.74186 Alpha virt. eigenvalues -- 15.88090 16.22317 17.39167 17.62997 18.03366 Alpha virt. eigenvalues -- 18.29731 19.19494 19.83279 Beta occ. eigenvalues -- -19.35176 -19.33182 -19.31879 -19.29765 -10.37869 Beta occ. eigenvalues -- -10.37236 -10.31170 -10.29653 -10.29371 -10.28644 Beta occ. eigenvalues -- -1.26804 -1.23836 -1.04742 -0.98029 -0.90371 Beta occ. eigenvalues -- -0.87485 -0.81388 -0.79423 -0.73029 -0.69696 Beta occ. eigenvalues -- -0.61684 -0.61248 -0.60067 -0.56594 -0.55663 Beta occ. eigenvalues -- -0.54455 -0.52244 -0.51048 -0.50526 -0.50008 Beta occ. eigenvalues -- -0.49248 -0.48404 -0.46958 -0.46621 -0.44756 Beta occ. eigenvalues -- -0.43897 -0.41991 -0.41260 -0.35909 -0.33536 Beta virt. eigenvalues -- -0.06251 0.02578 0.03224 0.03792 0.04208 Beta virt. eigenvalues -- 0.05267 0.05358 0.05729 0.06007 0.06480 Beta virt. eigenvalues -- 0.07125 0.07885 0.08375 0.08400 0.09558 Beta virt. eigenvalues -- 0.09886 0.10884 0.11228 0.11435 0.11629 Beta virt. eigenvalues -- 0.11828 0.12326 0.12837 0.13462 0.13676 Beta virt. eigenvalues -- 0.14101 0.14130 0.14798 0.15287 0.15427 Beta virt. eigenvalues -- 0.15791 0.16700 0.16942 0.17155 0.18056 Beta virt. eigenvalues -- 0.18576 0.19270 0.19777 0.20400 0.20669 Beta virt. eigenvalues -- 0.21204 0.21609 0.21998 0.22647 0.22866 Beta virt. eigenvalues -- 0.23527 0.23590 0.23791 0.24160 0.24935 Beta virt. eigenvalues -- 0.25105 0.26058 0.26384 0.26709 0.27301 Beta virt. eigenvalues -- 0.27637 0.28219 0.28324 0.28728 0.29388 Beta virt. eigenvalues -- 0.29695 0.30102 0.30423 0.31055 0.31912 Beta virt. eigenvalues -- 0.32380 0.32551 0.32980 0.33276 0.34096 Beta virt. eigenvalues -- 0.34812 0.35165 0.35321 0.35816 0.36353 Beta virt. eigenvalues -- 0.36875 0.37101 0.37383 0.37925 0.38767 Beta virt. eigenvalues -- 0.39053 0.39423 0.39575 0.39659 0.40629 Beta virt. eigenvalues -- 0.40688 0.41132 0.41756 0.41959 0.42840 Beta virt. eigenvalues -- 0.42924 0.43408 0.43751 0.44380 0.44785 Beta virt. eigenvalues -- 0.45453 0.45637 0.46187 0.46353 0.46896 Beta virt. eigenvalues -- 0.47438 0.47600 0.47740 0.48253 0.48411 Beta virt. eigenvalues -- 0.48881 0.49404 0.50395 0.50752 0.51078 Beta virt. eigenvalues -- 0.51635 0.52044 0.52778 0.53115 0.53519 Beta virt. eigenvalues -- 0.54263 0.54985 0.55412 0.55457 0.55874 Beta virt. eigenvalues -- 0.56605 0.56824 0.57236 0.57796 0.58408 Beta virt. eigenvalues -- 0.58927 0.60119 0.60493 0.60945 0.61261 Beta virt. eigenvalues -- 0.61756 0.62922 0.63327 0.63911 0.64659 Beta virt. eigenvalues -- 0.64723 0.65560 0.66067 0.66600 0.66928 Beta virt. eigenvalues -- 0.67123 0.69598 0.70212 0.70526 0.70850 Beta virt. eigenvalues -- 0.71537 0.72633 0.73110 0.74019 0.74735 Beta virt. eigenvalues -- 0.75287 0.75366 0.75960 0.76854 0.77300 Beta virt. eigenvalues -- 0.78051 0.79004 0.79144 0.79389 0.80291 Beta virt. eigenvalues -- 0.80923 0.81180 0.81962 0.82498 0.82709 Beta virt. eigenvalues -- 0.82950 0.84326 0.84932 0.85266 0.86009 Beta virt. eigenvalues -- 0.86447 0.86841 0.86928 0.87521 0.88552 Beta virt. eigenvalues -- 0.89426 0.90040 0.90660 0.90948 0.91378 Beta virt. eigenvalues -- 0.92122 0.92626 0.93133 0.93884 0.94069 Beta virt. eigenvalues -- 0.94163 0.95069 0.95683 0.96847 0.97786 Beta virt. eigenvalues -- 0.97932 0.98410 0.99029 0.99500 0.99646 Beta virt. eigenvalues -- 1.00248 1.00723 1.01998 1.02395 1.02946 Beta virt. eigenvalues -- 1.03254 1.03595 1.04757 1.05424 1.05738 Beta virt. eigenvalues -- 1.06507 1.06874 1.07711 1.08473 1.09029 Beta virt. eigenvalues -- 1.09305 1.10794 1.11144 1.11385 1.12064 Beta virt. eigenvalues -- 1.13399 1.13644 1.13977 1.14424 1.14829 Beta virt. eigenvalues -- 1.15224 1.16783 1.17111 1.17805 1.18079 Beta virt. eigenvalues -- 1.19261 1.19737 1.20492 1.20928 1.21314 Beta virt. eigenvalues -- 1.23027 1.23266 1.23608 1.24065 1.24675 Beta virt. eigenvalues -- 1.25481 1.26369 1.26741 1.28030 1.28440 Beta virt. eigenvalues -- 1.28537 1.29127 1.29974 1.30142 1.31397 Beta virt. eigenvalues -- 1.31517 1.32577 1.33942 1.34314 1.35048 Beta virt. eigenvalues -- 1.35675 1.36349 1.38388 1.38723 1.39253 Beta virt. eigenvalues -- 1.39822 1.40083 1.40819 1.41602 1.42069 Beta virt. eigenvalues -- 1.43281 1.43852 1.44783 1.45040 1.46388 Beta virt. eigenvalues -- 1.47180 1.47879 1.48314 1.49391 1.49702 Beta virt. eigenvalues -- 1.50754 1.51240 1.51685 1.52181 1.52569 Beta virt. eigenvalues -- 1.53262 1.54231 1.55289 1.55816 1.56134 Beta virt. eigenvalues -- 1.57163 1.57307 1.57964 1.58656 1.59283 Beta virt. eigenvalues -- 1.59492 1.59961 1.61047 1.62153 1.62447 Beta virt. eigenvalues -- 1.63087 1.63208 1.64182 1.64254 1.64845 Beta virt. eigenvalues -- 1.65625 1.65881 1.67263 1.67542 1.68238 Beta virt. eigenvalues -- 1.68536 1.69386 1.70222 1.70982 1.71497 Beta virt. eigenvalues -- 1.71913 1.72457 1.73560 1.73619 1.74693 Beta virt. eigenvalues -- 1.76133 1.76354 1.77528 1.78339 1.79071 Beta virt. eigenvalues -- 1.79525 1.80535 1.81154 1.81775 1.82540 Beta virt. eigenvalues -- 1.83143 1.83606 1.84231 1.84471 1.85388 Beta virt. eigenvalues -- 1.87131 1.87594 1.87725 1.88694 1.89653 Beta virt. eigenvalues -- 1.91524 1.91885 1.92946 1.93934 1.94449 Beta virt. eigenvalues -- 1.95353 1.96482 1.97023 1.98340 1.99218 Beta virt. eigenvalues -- 2.00618 2.01674 2.02156 2.03331 2.03559 Beta virt. eigenvalues -- 2.04478 2.05107 2.06499 2.08429 2.09168 Beta virt. eigenvalues -- 2.09429 2.10997 2.11374 2.12660 2.13217 Beta virt. eigenvalues -- 2.13651 2.14594 2.15288 2.15967 2.16858 Beta virt. eigenvalues -- 2.17301 2.17581 2.19479 2.20051 2.20738 Beta virt. eigenvalues -- 2.21641 2.22238 2.23438 2.24315 2.25553 Beta virt. eigenvalues -- 2.26415 2.27663 2.27749 2.29320 2.31002 Beta virt. eigenvalues -- 2.32101 2.32839 2.34116 2.34820 2.35260 Beta virt. eigenvalues -- 2.36347 2.37801 2.38678 2.39553 2.40548 Beta virt. eigenvalues -- 2.41053 2.42927 2.44583 2.46203 2.47168 Beta virt. eigenvalues -- 2.48197 2.50922 2.51393 2.52301 2.54071 Beta virt. eigenvalues -- 2.55872 2.56549 2.58566 2.60681 2.61288 Beta virt. eigenvalues -- 2.62117 2.63431 2.65924 2.67200 2.69126 Beta virt. eigenvalues -- 2.69917 2.71109 2.73657 2.75246 2.75806 Beta virt. eigenvalues -- 2.76930 2.79181 2.80725 2.82156 2.83461 Beta virt. eigenvalues -- 2.85740 2.87167 2.88822 2.89564 2.91600 Beta virt. eigenvalues -- 2.92728 2.93800 2.96026 2.98659 3.01728 Beta virt. eigenvalues -- 3.03905 3.04970 3.06088 3.06734 3.08880 Beta virt. eigenvalues -- 3.11709 3.12943 3.14805 3.15997 3.19272 Beta virt. eigenvalues -- 3.20770 3.21065 3.24714 3.25052 3.26128 Beta virt. eigenvalues -- 3.27154 3.27954 3.28494 3.30407 3.31297 Beta virt. eigenvalues -- 3.32206 3.36526 3.37260 3.37675 3.38067 Beta virt. eigenvalues -- 3.38791 3.40065 3.41164 3.42466 3.43577 Beta virt. eigenvalues -- 3.44274 3.45332 3.46284 3.47652 3.48132 Beta virt. eigenvalues -- 3.49781 3.50293 3.51931 3.53014 3.54414 Beta virt. eigenvalues -- 3.54793 3.56256 3.56614 3.57710 3.59377 Beta virt. eigenvalues -- 3.59899 3.60488 3.61376 3.63608 3.63891 Beta virt. eigenvalues -- 3.65573 3.66779 3.67552 3.68670 3.69109 Beta virt. eigenvalues -- 3.70003 3.70770 3.71603 3.72728 3.73167 Beta virt. eigenvalues -- 3.75326 3.75597 3.76620 3.77115 3.77795 Beta virt. eigenvalues -- 3.78963 3.80725 3.82761 3.84350 3.84513 Beta virt. eigenvalues -- 3.86306 3.88042 3.88910 3.89694 3.92036 Beta virt. eigenvalues -- 3.93107 3.93746 3.94578 3.95524 3.98294 Beta virt. eigenvalues -- 3.99083 4.00020 4.01445 4.02515 4.03243 Beta virt. eigenvalues -- 4.03806 4.04953 4.06213 4.07511 4.08008 Beta virt. eigenvalues -- 4.08439 4.08911 4.11093 4.12446 4.14054 Beta virt. eigenvalues -- 4.14482 4.14930 4.15615 4.17350 4.19480 Beta virt. eigenvalues -- 4.20887 4.23052 4.24131 4.25085 4.26521 Beta virt. eigenvalues -- 4.28452 4.29086 4.29526 4.31723 4.32391 Beta virt. eigenvalues -- 4.33878 4.34892 4.36312 4.37576 4.38317 Beta virt. eigenvalues -- 4.39570 4.41015 4.44319 4.44774 4.45936 Beta virt. eigenvalues -- 4.47114 4.48541 4.49930 4.50688 4.52252 Beta virt. eigenvalues -- 4.52752 4.54306 4.56785 4.57049 4.60428 Beta virt. eigenvalues -- 4.61251 4.62266 4.63308 4.64880 4.64990 Beta virt. eigenvalues -- 4.65705 4.66780 4.67721 4.68586 4.69429 Beta virt. eigenvalues -- 4.71565 4.73623 4.73788 4.76483 4.76868 Beta virt. eigenvalues -- 4.78490 4.79751 4.80973 4.81684 4.83606 Beta virt. eigenvalues -- 4.84981 4.86564 4.87664 4.88963 4.89894 Beta virt. eigenvalues -- 4.90824 4.93695 4.95106 4.96535 4.98320 Beta virt. eigenvalues -- 4.98611 4.99939 5.01252 5.03575 5.04378 Beta virt. eigenvalues -- 5.05923 5.07259 5.09354 5.10854 5.11365 Beta virt. eigenvalues -- 5.13399 5.14615 5.15273 5.15406 5.17694 Beta virt. eigenvalues -- 5.18750 5.19369 5.20201 5.21671 5.24500 Beta virt. eigenvalues -- 5.26193 5.26648 5.27507 5.27901 5.30874 Beta virt. eigenvalues -- 5.31253 5.33677 5.36123 5.38278 5.38739 Beta virt. eigenvalues -- 5.40592 5.41496 5.43526 5.44832 5.46338 Beta virt. eigenvalues -- 5.46784 5.49364 5.51639 5.56026 5.56616 Beta virt. eigenvalues -- 5.58163 5.59173 5.60712 5.62539 5.65885 Beta virt. eigenvalues -- 5.68553 5.73386 5.76879 5.80717 5.82552 Beta virt. eigenvalues -- 5.85792 5.90397 5.90635 5.92436 5.95625 Beta virt. eigenvalues -- 5.96346 5.97596 5.97965 5.99141 6.02034 Beta virt. eigenvalues -- 6.05880 6.06417 6.07769 6.09356 6.14048 Beta virt. eigenvalues -- 6.14915 6.18514 6.27528 6.28439 6.29447 Beta virt. eigenvalues -- 6.34102 6.39582 6.44435 6.49787 6.52401 Beta virt. eigenvalues -- 6.53637 6.57259 6.58822 6.59698 6.60269 Beta virt. eigenvalues -- 6.62766 6.67458 6.67645 6.69402 6.70411 Beta virt. eigenvalues -- 6.71788 6.73675 6.76391 6.79191 6.79941 Beta virt. eigenvalues -- 6.83257 6.86071 6.89693 6.93467 6.98785 Beta virt. eigenvalues -- 6.99360 7.00820 7.01651 7.04719 7.06099 Beta virt. eigenvalues -- 7.10623 7.10983 7.14245 7.16488 7.18785 Beta virt. eigenvalues -- 7.20073 7.20928 7.33351 7.35472 7.39189 Beta virt. eigenvalues -- 7.45630 7.49791 7.52620 7.57403 7.61481 Beta virt. eigenvalues -- 7.67174 7.68051 7.76026 7.93545 8.03767 Beta virt. eigenvalues -- 8.07047 8.26059 8.49521 8.54880 14.71228 Beta virt. eigenvalues -- 15.74355 15.88669 16.22482 17.39365 17.63097 Beta virt. eigenvalues -- 18.03520 18.29837 19.19672 19.83535 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 7.447226 0.485519 0.448948 0.537982 -0.800531 -0.329583 2 H 0.485519 0.397292 -0.017216 0.014271 -0.087027 -0.008408 3 H 0.448948 -0.017216 0.416264 -0.000567 -0.096402 -0.054617 4 H 0.537982 0.014271 -0.000567 0.406571 -0.073376 -0.005033 5 C -0.800531 -0.087027 -0.096402 -0.073376 8.066113 -0.980872 6 C -0.329583 -0.008408 -0.054617 -0.005033 -0.980872 7.650228 7 H 0.111544 0.013870 -0.006880 0.007873 -0.297324 0.144260 8 C -0.144468 -0.011159 -0.014486 -0.004628 -0.167600 -0.758311 9 H -0.017912 0.000280 -0.001186 -0.000738 0.055567 -0.182817 10 H -0.004288 0.002887 -0.004459 0.000032 -0.086862 -0.009822 11 C 0.006294 0.000550 0.001505 -0.000193 -0.034646 0.092400 12 H -0.000557 0.000078 -0.000090 0.000128 -0.000302 0.008111 13 H 0.002519 -0.000054 -0.000171 0.000144 -0.002036 -0.030006 14 H -0.000086 0.000020 -0.000028 -0.000059 0.010819 0.024310 15 C -0.321176 -0.042302 0.012724 -0.082430 -0.708503 0.065209 16 H 0.029049 -0.002370 0.004366 0.003402 0.065001 -0.084989 17 H -0.055659 -0.013752 0.002337 -0.014860 -0.044210 -0.009433 18 H -0.070526 -0.002985 -0.003376 -0.027087 -0.252580 0.029839 19 O 0.090084 0.007619 0.020834 -0.009103 -0.796349 0.221135 20 O 0.002874 -0.000591 -0.000235 0.001998 -0.050827 -0.119551 21 O 0.097389 0.003380 0.036006 -0.005215 -0.012487 -0.471720 22 O -0.016340 0.000928 -0.006114 0.002906 0.021934 -0.161149 23 H -0.046830 -0.007782 -0.022948 -0.003363 -0.060645 0.064493 7 8 9 10 11 12 1 C 0.111544 -0.144468 -0.017912 -0.004288 0.006294 -0.000557 2 H 0.013870 -0.011159 0.000280 0.002887 0.000550 0.000078 3 H -0.006880 -0.014486 -0.001186 -0.004459 0.001505 -0.000090 4 H 0.007873 -0.004628 -0.000738 0.000032 -0.000193 0.000128 5 C -0.297324 -0.167600 0.055567 -0.086862 -0.034646 -0.000302 6 C 0.144260 -0.758311 -0.182817 -0.009822 0.092400 0.008111 7 H 0.759617 -0.095501 -0.025476 0.038764 -0.007713 -0.008204 8 C -0.095501 6.903490 0.525497 0.466859 -0.196337 0.003187 9 H -0.025476 0.525497 0.534124 -0.107793 -0.055074 0.008642 10 H 0.038764 0.466859 -0.107793 0.609218 -0.037557 -0.023054 11 C -0.007713 -0.196337 -0.055074 -0.037557 6.128500 0.365756 12 H -0.008204 0.003187 0.008642 -0.023054 0.365756 0.351298 13 H -0.002216 -0.023321 -0.003491 -0.004043 0.419646 -0.005581 14 H -0.010085 -0.027304 -0.010904 -0.001099 0.386969 0.005309 15 C -0.173385 0.080789 0.002336 -0.012389 -0.008071 -0.001053 16 H -0.035994 -0.012227 -0.008484 -0.008231 -0.000729 0.000102 17 H -0.025634 0.018564 -0.000755 -0.005880 -0.000105 -0.000290 18 H -0.001792 0.011142 0.001586 0.002156 -0.000063 -0.000065 19 O 0.085913 -0.035027 0.003670 -0.003016 0.007621 0.000819 20 O -0.004170 0.016904 -0.001423 -0.000246 0.001753 -0.001206 21 O -0.017003 0.026754 0.000658 -0.035494 0.020397 -0.002391 22 O 0.077778 -0.014140 0.006248 -0.011294 -0.006382 0.003093 23 H -0.023890 0.040134 0.002054 0.003304 -0.004653 -0.000698 13 14 15 16 17 18 1 C 0.002519 -0.000086 -0.321176 0.029049 -0.055659 -0.070526 2 H -0.000054 0.000020 -0.042302 -0.002370 -0.013752 -0.002985 3 H -0.000171 -0.000028 0.012724 0.004366 0.002337 -0.003376 4 H 0.000144 -0.000059 -0.082430 0.003402 -0.014860 -0.027087 5 C -0.002036 0.010819 -0.708503 0.065001 -0.044210 -0.252580 6 C -0.030006 0.024310 0.065209 -0.084989 -0.009433 0.029839 7 H -0.002216 -0.010085 -0.173385 -0.035994 -0.025634 -0.001792 8 C -0.023321 -0.027304 0.080789 -0.012227 0.018564 0.011142 9 H -0.003491 -0.010904 0.002336 -0.008484 -0.000755 0.001586 10 H -0.004043 -0.001099 -0.012389 -0.008231 -0.005880 0.002156 11 C 0.419646 0.386969 -0.008071 -0.000729 -0.000105 -0.000063 12 H -0.005581 0.005309 -0.001053 0.000102 -0.000290 -0.000065 13 H 0.391188 -0.000412 0.001662 0.000591 0.000116 0.000085 14 H -0.000412 0.363977 -0.000324 0.001011 0.000253 -0.000117 15 C 0.001662 -0.000324 7.244313 0.364761 0.447063 0.610856 16 H 0.000591 0.001011 0.364761 0.420828 -0.006562 -0.061735 17 H 0.000116 0.000253 0.447063 -0.006562 0.459424 -0.010395 18 H 0.000085 -0.000117 0.610856 -0.061735 -0.010395 0.618653 19 O 0.000014 0.000127 0.061592 -0.009296 -0.011571 0.007361 20 O 0.000877 -0.002835 -0.054415 0.009178 -0.011152 -0.009560 21 O 0.010226 0.000725 -0.005262 0.002772 0.005080 -0.001619 22 O -0.001381 -0.003554 -0.000578 -0.001052 -0.000909 0.000095 23 H -0.000053 -0.000866 0.001968 -0.002096 0.002767 0.002267 19 20 21 22 23 1 C 0.090084 0.002874 0.097389 -0.016340 -0.046830 2 H 0.007619 -0.000591 0.003380 0.000928 -0.007782 3 H 0.020834 -0.000235 0.036006 -0.006114 -0.022948 4 H -0.009103 0.001998 -0.005215 0.002906 -0.003363 5 C -0.796349 -0.050827 -0.012487 0.021934 -0.060645 6 C 0.221135 -0.119551 -0.471720 -0.161149 0.064493 7 H 0.085913 -0.004170 -0.017003 0.077778 -0.023890 8 C -0.035027 0.016904 0.026754 -0.014140 0.040134 9 H 0.003670 -0.001423 0.000658 0.006248 0.002054 10 H -0.003016 -0.000246 -0.035494 -0.011294 0.003304 11 C 0.007621 0.001753 0.020397 -0.006382 -0.004653 12 H 0.000819 -0.001206 -0.002391 0.003093 -0.000698 13 H 0.000014 0.000877 0.010226 -0.001381 -0.000053 14 H 0.000127 -0.002835 0.000725 -0.003554 -0.000866 15 C 0.061592 -0.054415 -0.005262 -0.000578 0.001968 16 H -0.009296 0.009178 0.002772 -0.001052 -0.002096 17 H -0.011571 -0.011152 0.005080 -0.000909 0.002767 18 H 0.007361 -0.009560 -0.001619 0.000095 0.002267 19 O 9.168698 -0.223031 0.048307 -0.033088 0.020098 20 O -0.223031 8.997438 0.021721 0.001861 0.022630 21 O 0.048307 0.021721 9.131604 -0.304212 0.026242 22 O -0.033088 0.001861 -0.304212 8.904786 0.054974 23 H 0.020098 0.022630 0.026242 0.054974 0.637557 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.031104 -0.008450 -0.011856 0.007255 -0.004385 -0.014964 2 H -0.008450 0.011559 0.005823 -0.004790 -0.006757 -0.004523 3 H -0.011856 0.005823 -0.002498 -0.001552 -0.002791 0.009678 4 H 0.007255 -0.004790 -0.001552 0.002755 0.003632 -0.004756 5 C -0.004385 -0.006757 -0.002791 0.003632 0.091573 -0.096782 6 C -0.014964 -0.004523 0.009678 -0.004756 -0.096782 0.784338 7 H -0.000262 -0.000269 -0.000636 0.000047 -0.004260 0.014917 8 C 0.000456 0.001445 0.000123 -0.000072 0.013245 -0.024875 9 H 0.001028 0.000805 0.000216 -0.000131 -0.008680 0.000876 10 H 0.000990 0.000144 0.000498 -0.000098 0.000221 0.001770 11 C -0.000258 0.000286 -0.000212 0.000023 -0.001566 0.008960 12 H -0.000264 0.000086 0.000070 -0.000035 -0.000317 0.000116 13 H 0.000277 -0.000110 -0.000061 0.000040 0.001776 -0.009257 14 H -0.000377 0.000046 -0.000014 0.000001 -0.000025 0.005289 15 C -0.005218 -0.000192 0.000873 -0.000506 0.008738 0.008254 16 H -0.000269 -0.000589 -0.000273 0.000099 -0.000645 -0.002867 17 H -0.001635 0.001443 0.000522 0.000012 0.001597 0.002844 18 H 0.001912 -0.000389 0.000055 -0.000087 -0.004123 0.000450 19 O 0.003747 0.001745 0.001201 0.001088 -0.000954 0.012981 20 O 0.003947 -0.001318 -0.000837 -0.000448 0.029565 -0.118185 21 O -0.001676 0.003482 0.000386 -0.000046 0.011927 -0.116076 22 O 0.002545 -0.001054 -0.002446 0.000371 -0.001500 0.010093 23 H 0.000637 -0.001116 -0.000862 0.000317 0.003826 -0.002349 7 8 9 10 11 12 1 C -0.000262 0.000456 0.001028 0.000990 -0.000258 -0.000264 2 H -0.000269 0.001445 0.000805 0.000144 0.000286 0.000086 3 H -0.000636 0.000123 0.000216 0.000498 -0.000212 0.000070 4 H 0.000047 -0.000072 -0.000131 -0.000098 0.000023 -0.000035 5 C -0.004260 0.013245 -0.008680 0.000221 -0.001566 -0.000317 6 C 0.014917 -0.024875 0.000876 0.001770 0.008960 0.000116 7 H -0.032817 0.002058 0.003885 -0.001688 -0.000554 -0.000027 8 C 0.002058 -0.040708 0.000434 -0.001920 -0.001115 0.001565 9 H 0.003885 0.000434 -0.005026 0.006237 0.000949 -0.000116 10 H -0.001688 -0.001920 0.006237 0.000959 0.001851 0.000263 11 C -0.000554 -0.001115 0.000949 0.001851 0.006465 -0.000039 12 H -0.000027 0.001565 -0.000116 0.000263 -0.000039 -0.000150 13 H 0.000551 0.003413 0.000140 -0.001047 -0.000782 -0.000279 14 H 0.000106 -0.000773 -0.000215 0.000517 -0.001173 -0.000096 15 C -0.004097 0.002946 -0.000568 -0.000165 -0.000035 -0.000033 16 H -0.000690 0.001250 -0.001233 0.000460 0.000108 -0.000087 17 H -0.000944 -0.000228 0.001374 -0.000167 0.000097 0.000072 18 H -0.000073 0.000164 -0.000086 0.000132 -0.000087 -0.000013 19 O 0.005661 -0.001070 0.000370 0.000186 0.000171 0.000078 20 O -0.069002 0.006899 -0.000515 -0.000042 -0.000459 -0.000383 21 O -0.000825 0.014782 0.000328 0.000846 -0.000388 -0.000313 22 O 0.000786 -0.000634 -0.000198 0.000185 -0.000475 0.000192 23 H -0.001674 0.000161 -0.000225 -0.000010 -0.000024 -0.000024 13 14 15 16 17 18 1 C 0.000277 -0.000377 -0.005218 -0.000269 -0.001635 0.001912 2 H -0.000110 0.000046 -0.000192 -0.000589 0.001443 -0.000389 3 H -0.000061 -0.000014 0.000873 -0.000273 0.000522 0.000055 4 H 0.000040 0.000001 -0.000506 0.000099 0.000012 -0.000087 5 C 0.001776 -0.000025 0.008738 -0.000645 0.001597 -0.004123 6 C -0.009257 0.005289 0.008254 -0.002867 0.002844 0.000450 7 H 0.000551 0.000106 -0.004097 -0.000690 -0.000944 -0.000073 8 C 0.003413 -0.000773 0.002946 0.001250 -0.000228 0.000164 9 H 0.000140 -0.000215 -0.000568 -0.001233 0.001374 -0.000086 10 H -0.001047 0.000517 -0.000165 0.000460 -0.000167 0.000132 11 C -0.000782 -0.001173 -0.000035 0.000108 0.000097 -0.000087 12 H -0.000279 -0.000096 -0.000033 -0.000087 0.000072 -0.000013 13 H 0.001109 -0.000651 -0.000342 0.000086 -0.000151 0.000007 14 H -0.000651 0.001187 0.000006 -0.000065 0.000020 -0.000038 15 C -0.000342 0.000006 -0.003007 0.002960 -0.003299 -0.001375 16 H 0.000086 -0.000065 0.002960 0.001365 -0.000211 0.000719 17 H -0.000151 0.000020 -0.003299 -0.000211 0.000679 -0.002050 18 H 0.000007 -0.000038 -0.001375 0.000719 -0.002050 0.003410 19 O -0.000182 0.000203 -0.009308 0.000462 -0.000045 -0.001124 20 O 0.000890 -0.001655 0.007632 0.000666 0.000129 0.002227 21 O 0.001985 -0.000880 -0.000125 0.000487 -0.000211 0.000030 22 O 0.000029 0.000053 0.000149 -0.000037 -0.000040 0.000034 23 H 0.000041 -0.000047 0.000014 0.000051 -0.000109 0.000074 19 20 21 22 23 1 C 0.003747 0.003947 -0.001676 0.002545 0.000637 2 H 0.001745 -0.001318 0.003482 -0.001054 -0.001116 3 H 0.001201 -0.000837 0.000386 -0.002446 -0.000862 4 H 0.001088 -0.000448 -0.000046 0.000371 0.000317 5 C -0.000954 0.029565 0.011927 -0.001500 0.003826 6 C 0.012981 -0.118185 -0.116076 0.010093 -0.002349 7 H 0.005661 -0.069002 -0.000825 0.000786 -0.001674 8 C -0.001070 0.006899 0.014782 -0.000634 0.000161 9 H 0.000370 -0.000515 0.000328 -0.000198 -0.000225 10 H 0.000186 -0.000042 0.000846 0.000185 -0.000010 11 C 0.000171 -0.000459 -0.000388 -0.000475 -0.000024 12 H 0.000078 -0.000383 -0.000313 0.000192 -0.000024 13 H -0.000182 0.000890 0.001985 0.000029 0.000041 14 H 0.000203 -0.001655 -0.000880 0.000053 -0.000047 15 C -0.009308 0.007632 -0.000125 0.000149 0.000014 16 H 0.000462 0.000666 0.000487 -0.000037 0.000051 17 H -0.000045 0.000129 -0.000211 -0.000040 -0.000109 18 H -0.001124 0.002227 0.000030 0.000034 0.000074 19 O 0.044591 -0.035411 0.000150 -0.002123 -0.002639 20 O -0.035411 0.568302 0.017340 -0.003124 0.003588 21 O 0.000150 0.017340 0.222772 -0.018395 -0.004156 22 O -0.002123 -0.003124 -0.018395 0.038677 0.004464 23 H -0.002639 0.003588 -0.004156 0.004464 -0.000795 Mulliken charges and spin densities: 1 2 1 C -1.451473 0.004284 2 H 0.266955 -0.002692 3 H 0.285792 -0.004595 4 H 0.251344 0.003118 5 C 2.333146 0.033315 6 C 0.906325 0.465934 7 H 0.495652 -0.089809 8 C -0.588809 -0.022454 9 H 0.275391 -0.000351 10 H 0.232307 0.010120 11 C -1.079867 0.011743 12 H 0.296971 0.000266 13 H 0.245697 -0.002517 14 H 0.264156 0.001422 15 C -1.483385 0.003300 16 H 0.332705 0.001747 17 H 0.275564 -0.000303 18 H 0.157862 -0.000231 19 O -0.623411 0.019779 20 O -0.597992 0.409805 21 O -0.575857 0.131424 22 O -0.514407 0.027551 23 H 0.295336 -0.000856 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.647382 0.000115 5 C 2.333146 0.033315 6 C 0.906325 0.465934 8 C -0.081111 -0.012685 11 C -0.273044 0.010914 15 C -0.717255 0.004514 19 O -0.623411 0.019779 20 O -0.102340 0.319996 21 O -0.575857 0.131424 22 O -0.219071 0.026695 Electronic spatial extent (au): = 1470.3324 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6951 Y= -3.2920 Z= -2.0831 Tot= 3.9572 Quadrupole moment (field-independent basis, Debye-Ang): XX= -60.0925 YY= -63.8224 ZZ= -64.5621 XY= 1.6552 XZ= -4.2962 YZ= 0.7328 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.7332 YY= -0.9967 ZZ= -1.7364 XY= 1.6552 XZ= -4.2962 YZ= 0.7328 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.5612 YYY= 1.3889 ZZZ= -4.5402 XYY= 6.9757 XXY= 0.4351 XXZ= -3.9684 XZZ= -3.0558 YZZ= 1.1904 YYZ= 3.7628 XYZ= -1.2176 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -932.6239 YYYY= -585.8807 ZZZZ= -388.4170 XXXY= -2.9708 XXXZ= 3.2989 YYYX= 12.0836 YYYZ= 2.7711 ZZZX= -1.4141 ZZZY= -2.5433 XXYY= -241.2372 XXZZ= -224.2322 YYZZ= -157.2884 XXYZ= -0.5805 YYXZ= 6.0214 ZZXY= -0.5554 N-N= 6.285244637411D+02 E-N=-2.514313806412D+03 KE= 5.340400436156D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00112 1.25453 0.44765 0.41847 2 H(1) 0.00024 1.07378 0.38315 0.35817 3 H(1) -0.00019 -0.82816 -0.29551 -0.27625 4 H(1) 0.00170 7.58821 2.70766 2.53115 5 C(13) -0.01280 -14.39342 -5.13593 -4.80113 6 C(13) 0.03841 43.17832 15.40710 14.40274 7 H(1) -0.00952 -42.54070 -15.17958 -14.19005 8 C(13) -0.00791 -8.89743 -3.17482 -2.96786 9 H(1) 0.00130 5.83143 2.08080 1.94516 10 H(1) 0.01089 48.66551 17.36506 16.23307 11 C(13) 0.00610 6.85907 2.44749 2.28794 12 H(1) -0.00021 -0.91645 -0.32701 -0.30570 13 H(1) -0.00025 -1.12776 -0.40241 -0.37618 14 H(1) -0.00015 -0.66722 -0.23808 -0.22256 15 C(13) 0.00037 0.41302 0.14738 0.13777 16 H(1) -0.00017 -0.76215 -0.27195 -0.25423 17 H(1) 0.00008 0.36646 0.13076 0.12224 18 H(1) 0.00093 4.15676 1.48323 1.38655 19 O(17) 0.04106 -24.89288 -8.88240 -8.30337 20 O(17) 0.04347 -26.35332 -9.40352 -8.79052 21 O(17) 0.02282 -13.83123 -4.93533 -4.61360 22 O(17) 0.00481 -2.91668 -1.04074 -0.97290 23 H(1) -0.00091 -4.06546 -1.45066 -1.35609 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000539 -0.006978 0.006438 2 Atom -0.001910 -0.003320 0.005230 3 Atom 0.000796 -0.003205 0.002409 4 Atom 0.001610 -0.002768 0.001158 5 Atom 0.088586 -0.051897 -0.036689 6 Atom -0.254686 -0.233275 0.487961 7 Atom 0.021989 -0.084523 0.062533 8 Atom 0.001063 -0.003518 0.002455 9 Atom -0.002007 0.007580 -0.005572 10 Atom -0.000346 -0.000347 0.000692 11 Atom 0.014977 -0.006270 -0.008707 12 Atom 0.006466 -0.003068 -0.003398 13 Atom 0.003427 -0.001196 -0.002230 14 Atom 0.006421 -0.004332 -0.002089 15 Atom -0.004405 0.008027 -0.003623 16 Atom -0.004049 0.008111 -0.004062 17 Atom -0.002746 0.005297 -0.002551 18 Atom 0.000148 0.002023 -0.002171 19 Atom 0.088738 0.059580 -0.148318 20 Atom 1.288161 -0.851894 -0.436267 21 Atom -0.154465 -0.389709 0.544174 22 Atom -0.084311 -0.005349 0.089660 23 Atom -0.000090 0.001997 -0.001907 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.001900 -0.010655 -0.002683 2 Atom -0.001309 -0.002944 0.002654 3 Atom 0.000775 -0.004951 -0.002481 4 Atom -0.001255 -0.003054 0.000389 5 Atom -0.001788 0.023536 0.001030 6 Atom -0.014416 -0.091074 0.158781 7 Atom 0.020332 0.107308 0.020910 8 Atom 0.006832 0.006245 0.005485 9 Atom 0.007215 0.000122 0.000482 10 Atom 0.004578 0.004139 0.004539 11 Atom -0.001606 -0.000410 0.000245 12 Atom -0.000350 0.001508 -0.000530 13 Atom 0.002368 0.000262 0.000152 14 Atom 0.001487 -0.003424 -0.000200 15 Atom -0.006697 0.001807 -0.001265 16 Atom -0.002639 0.001301 -0.000109 17 Atom -0.001789 -0.000196 0.003116 18 Atom -0.003751 -0.001039 0.001705 19 Atom -0.202390 0.073357 -0.034764 20 Atom -0.421235 1.034749 -0.191801 21 Atom 0.012556 -0.450526 -0.013656 22 Atom -0.078958 -0.047182 0.151717 23 Atom 0.001923 0.008687 -0.007419 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0076 -1.025 -0.366 -0.342 0.6186 0.5396 0.5711 1 C(13) Bbb -0.0074 -0.992 -0.354 -0.331 -0.5093 0.8289 -0.2315 Bcc 0.0150 2.018 0.720 0.673 -0.5983 -0.1476 0.7876 Baa -0.0042 -2.257 -0.805 -0.753 0.3211 0.9331 -0.1619 2 H(1) Bbb -0.0029 -1.540 -0.549 -0.514 0.8863 -0.2359 0.3986 Bcc 0.0071 3.797 1.355 1.267 -0.3338 0.2715 0.9027 Baa -0.0046 -2.451 -0.874 -0.817 0.3879 0.7475 0.5392 3 H(1) Bbb -0.0026 -1.378 -0.492 -0.460 0.6872 -0.6244 0.3712 Bcc 0.0072 3.829 1.366 1.277 -0.6142 -0.2265 0.7559 Baa -0.0032 -1.691 -0.603 -0.564 0.3455 0.9246 0.1608 4 H(1) Bbb -0.0015 -0.783 -0.279 -0.261 0.5858 -0.3463 0.7327 Bcc 0.0046 2.474 0.883 0.825 0.7331 -0.1589 -0.6613 Baa -0.0521 -6.988 -2.493 -2.331 0.0319 0.9928 -0.1153 5 C(13) Bbb -0.0408 -5.476 -1.954 -1.826 -0.1761 0.1191 0.9771 Bcc 0.0929 12.463 4.447 4.157 0.9839 -0.0109 0.1786 Baa -0.2707 -36.329 -12.963 -12.118 -0.6547 0.7202 -0.2293 6 C(13) Bbb -0.2614 -35.080 -12.517 -11.701 0.7469 0.6631 -0.0497 Bcc 0.5321 71.409 25.481 23.820 -0.1163 0.2038 0.9721 Baa -0.0883 -47.112 -16.811 -15.715 -0.1586 0.9870 -0.0240 7 H(1) Bbb -0.0667 -35.587 -12.698 -11.871 0.7565 0.1059 -0.6453 Bcc 0.1550 82.699 29.509 27.585 0.6344 0.1205 0.7635 Baa -0.0085 -1.146 -0.409 -0.382 -0.5190 0.8453 -0.1269 8 C(13) Bbb -0.0042 -0.557 -0.199 -0.186 -0.5923 -0.2486 0.7664 Bcc 0.0127 1.703 0.607 0.568 0.6163 0.4729 0.6297 Baa -0.0059 -3.158 -1.127 -1.054 0.8247 -0.4529 0.3389 9 H(1) Bbb -0.0055 -2.957 -1.055 -0.986 -0.3114 0.1367 0.9404 Bcc 0.0115 6.116 2.182 2.040 0.4722 0.8810 0.0283 Baa -0.0050 -2.654 -0.947 -0.885 -0.6084 0.7740 -0.1756 10 H(1) Bbb -0.0039 -2.068 -0.738 -0.690 -0.5662 -0.2681 0.7794 Bcc 0.0089 4.722 1.685 1.575 0.5562 0.5736 0.6013 Baa -0.0087 -1.172 -0.418 -0.391 0.0110 -0.0919 0.9957 11 C(13) Bbb -0.0064 -0.855 -0.305 -0.285 0.0764 0.9929 0.0908 Bcc 0.0151 2.027 0.723 0.676 0.9970 -0.0751 -0.0179 Baa -0.0039 -2.080 -0.742 -0.694 -0.1079 0.5024 0.8579 12 H(1) Bbb -0.0028 -1.500 -0.535 -0.500 0.1125 0.8636 -0.4915 Bcc 0.0067 3.580 1.278 1.194 0.9878 -0.0435 0.1497 Baa -0.0023 -1.208 -0.431 -0.403 0.1497 -0.4570 0.8768 13 H(1) Bbb -0.0022 -1.159 -0.414 -0.387 -0.3609 0.8003 0.4788 Bcc 0.0044 2.368 0.845 0.790 0.9205 0.3881 0.0451 Baa -0.0046 -2.444 -0.872 -0.815 -0.1860 0.9663 -0.1781 14 H(1) Bbb -0.0032 -1.720 -0.614 -0.574 0.2944 0.2277 0.9282 Bcc 0.0078 4.165 1.486 1.389 0.9374 0.1202 -0.3268 Baa -0.0077 -1.029 -0.367 -0.343 0.8895 0.3565 -0.2858 15 C(13) Bbb -0.0035 -0.472 -0.169 -0.158 0.2138 0.2281 0.9499 Bcc 0.0112 1.501 0.536 0.501 -0.4038 0.9060 -0.1267 Baa -0.0056 -2.995 -1.069 -0.999 0.7633 0.1417 -0.6303 16 H(1) Bbb -0.0031 -1.631 -0.582 -0.544 0.6123 0.1523 0.7758 Bcc 0.0087 4.626 1.651 1.543 -0.2059 0.9781 -0.0294 Baa -0.0038 -2.050 -0.732 -0.684 -0.4513 -0.3658 0.8139 17 H(1) Bbb -0.0029 -1.530 -0.546 -0.510 0.8735 0.0056 0.4868 Bcc 0.0067 3.580 1.277 1.194 -0.1826 0.9307 0.3170 Baa -0.0030 -1.580 -0.564 -0.527 -0.5189 -0.5991 0.6097 18 H(1) Bbb -0.0025 -1.337 -0.477 -0.446 0.6184 0.2293 0.7516 Bcc 0.0055 2.917 1.041 0.973 -0.5901 0.7671 0.2515 Baa -0.1747 12.639 4.510 4.216 -0.4267 -0.2392 0.8722 19 O(17) Bbb -0.1161 8.400 2.997 2.802 0.5369 0.7090 0.4572 Bcc 0.2908 -21.039 -7.507 -7.018 0.7278 -0.6633 0.1741 Baa -0.9331 67.518 24.092 22.522 0.3006 0.9138 -0.2732 20 O(17) Bbb -0.9190 66.495 23.727 22.180 -0.3357 0.3695 0.8665 Bcc 1.8521 -134.014 -47.819 -44.702 0.8927 -0.1687 0.4178 Baa -0.3917 28.341 10.113 9.454 -0.2804 0.9522 -0.1211 21 O(17) Bbb -0.3735 27.029 9.645 9.016 0.8531 0.3050 0.4233 Bcc 0.7652 -55.370 -19.758 -18.470 -0.4400 -0.0154 0.8978 Baa -0.1471 10.642 3.797 3.550 0.6386 0.6994 -0.3209 22 O(17) Bbb -0.0776 5.616 2.004 1.873 0.7215 -0.3993 0.5657 Bcc 0.2247 -16.258 -5.801 -5.423 -0.2675 0.5928 0.7596 Baa -0.0130 -6.912 -2.466 -2.306 -0.5490 0.4271 0.7185 23 H(1) Bbb 0.0030 1.597 0.570 0.533 0.6718 0.7369 0.0753 Bcc 0.0100 5.316 1.897 1.773 0.4973 -0.5240 0.6915 --------------------------------------------------------------------------------- 1\1\GINC-NODE231\FTS\UwB97XD\Aug-CC-pVTZ\C6H13O4(2)\ROOT\27-Nov-2017\0 \\# opt=(ts,calcfc,noeigentest) freq int=ultrafine wb97xd/aug-cc-pvtz\ \Titel\\0,2\C,1.4872828249,-0.1380040736,-1.6179655521\H,0.9493581905, -0.7206541993,-2.3649541902\H,1.368495802,0.9165303573,-1.8550725765\H ,2.543243862,-0.3992784275,-1.6771679958\C,0.953937712,-0.4748038658,- 0.238185173\C,-0.5220110847,-0.0045196623,0.0012716716\H,-0.2024533452 ,0.1632834774,1.2647769711\C,-1.655971855,-0.9629436978,-0.2564757531\ H,-1.4245998444,-1.8961765031,0.2534461524\H,-1.6912669772,-1.19109113 59,-1.3271404465\C,-3.0099511133,-0.4421487359,0.2143081609\H,-3.29954 75701,0.4569480105,-0.324501754\H,-3.7776052337,-1.1985334527,0.057631 2151\H,-2.9813559584,-0.2027990782,1.2775230992\C,1.147427044,-1.94446 7334,0.0978021768\H,0.7799881015,-2.174846854,1.0951031447\H,0.6401410 591,-2.5788500136,-0.6275265179\H,2.2127619334,-2.1686121809,0.0637135 737\O,1.6569185465,0.3482523161,0.7099642555\O,0.9216280775,0.24753373 88,1.8963953436\O,-0.8522564878,1.1983730179,-0.5496096076\O,-0.004426 3922,2.2792334665,-0.1855655876\H,0.7929197086,1.8559508304,0.18876939 \\Version=EM64L-G09RevD.01\State=2-A\HF=-537.1324093\S2=0.759188\S2-1= 0.\S2A=0.750045\RMSD=9.248e-09\RMSF=2.885e-06\Dipole=-0.2729009,-1.297 0327,-0.8167856\Quadrupole=2.101987,-0.7492543,-1.3527327,1.1980429,-3 .1656049,0.5700769\PG=C01 [X(C6H13O4)]\\@ THEORY: SUPPOSITION WHICH HAS SCIENTIFIC BASIS, BUT NOT EXPERIMENTALLY PROVEN. FACT: A THEORY WHICH HAS BEEN PROVEN BY ENOUGH MONEY TO PAY FOR THE EXPERIMENTS. -- THE WIZARD OF ID Job cpu time: 7 days 8 hours 43 minutes 11.3 seconds. File lengths (MBytes): RWF= 1452 Int= 0 D2E= 0 Chk= 59 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 27 02:52:12 2017. 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: "23-mhp-avtz-16ooh-14-ts089.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. C,0,1.4872828249,-0.1380040736,-1.6179655521 H,0,0.9493581905,-0.7206541993,-2.3649541902 H,0,1.368495802,0.9165303573,-1.8550725765 H,0,2.543243862,-0.3992784275,-1.6771679958 C,0,0.953937712,-0.4748038658,-0.238185173 C,0,-0.5220110847,-0.0045196623,0.0012716716 H,0,-0.2024533452,0.1632834774,1.2647769711 C,0,-1.655971855,-0.9629436978,-0.2564757531 H,0,-1.4245998444,-1.8961765031,0.2534461524 H,0,-1.6912669772,-1.1910911359,-1.3271404465 C,0,-3.0099511133,-0.4421487359,0.2143081609 H,0,-3.2995475701,0.4569480105,-0.324501754 H,0,-3.7776052337,-1.1985334527,0.0576312151 H,0,-2.9813559584,-0.2027990782,1.2775230992 C,0,1.147427044,-1.944467334,0.0978021768 H,0,0.7799881015,-2.174846854,1.0951031447 H,0,0.6401410591,-2.5788500136,-0.6275265179 H,0,2.2127619334,-2.1686121809,0.0637135737 O,0,1.6569185465,0.3482523161,0.7099642555 O,0,0.9216280775,0.2475337388,1.8963953436 O,0,-0.8522564878,1.1983730179,-0.5496096076 O,0,-0.0044263922,2.2792334665,-0.1855655876 H,0,0.7929197086,1.8559508304,0.18876939 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0894 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0874 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0894 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.5171 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.5675 calculate D2E/DX2 analytically ! ! R6 R(5,15) 1.5199 calculate D2E/DX2 analytically ! ! R7 R(5,19) 1.439 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.314 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.5069 calculate D2E/DX2 analytically ! ! R10 R(6,21) 1.3636 calculate D2E/DX2 analytically ! ! R11 R(7,20) 1.2921 calculate D2E/DX2 analytically ! ! R12 R(8,9) 1.0883 calculate D2E/DX2 analytically ! ! R13 R(8,10) 1.0953 calculate D2E/DX2 analytically ! ! R14 R(8,11) 1.5252 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.0875 calculate D2E/DX2 analytically ! ! R16 R(11,13) 1.089 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.0902 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.0875 calculate D2E/DX2 analytically ! ! R19 R(15,17) 1.089 calculate D2E/DX2 analytically ! ! R20 R(15,18) 1.0892 calculate D2E/DX2 analytically ! ! R21 R(19,20) 1.3994 calculate D2E/DX2 analytically ! ! R22 R(21,22) 1.4211 calculate D2E/DX2 analytically ! ! R23 R(22,23) 0.9773 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 108.3741 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.2449 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 109.3468 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 109.0641 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 112.037 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 109.6903 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 113.7881 calculate D2E/DX2 analytically ! ! A8 A(1,5,15) 111.7737 calculate D2E/DX2 analytically ! ! A9 A(1,5,19) 107.49 calculate D2E/DX2 analytically ! ! A10 A(6,5,15) 112.0986 calculate D2E/DX2 analytically ! ! A11 A(6,5,19) 100.821 calculate D2E/DX2 analytically ! ! A12 A(15,5,19) 110.1949 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 87.4906 calculate D2E/DX2 analytically ! ! A14 A(5,6,8) 119.4464 calculate D2E/DX2 analytically ! ! A15 A(5,6,21) 115.5305 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 115.3834 calculate D2E/DX2 analytically ! ! A17 A(7,6,21) 109.5538 calculate D2E/DX2 analytically ! ! A18 A(8,6,21) 108.0412 calculate D2E/DX2 analytically ! ! A19 A(6,7,20) 133.6224 calculate D2E/DX2 analytically ! ! A20 A(6,8,9) 107.7734 calculate D2E/DX2 analytically ! ! A21 A(6,8,10) 108.9006 calculate D2E/DX2 analytically ! ! A22 A(6,8,11) 113.4569 calculate D2E/DX2 analytically ! ! A23 A(9,8,10) 106.6331 calculate D2E/DX2 analytically ! ! A24 A(9,8,11) 109.6887 calculate D2E/DX2 analytically ! ! A25 A(10,8,11) 110.1368 calculate D2E/DX2 analytically ! ! A26 A(8,11,12) 111.4566 calculate D2E/DX2 analytically ! ! A27 A(8,11,13) 110.1335 calculate D2E/DX2 analytically ! ! A28 A(8,11,14) 110.6538 calculate D2E/DX2 analytically ! ! A29 A(12,11,13) 108.3758 calculate D2E/DX2 analytically ! ! A30 A(12,11,14) 107.9797 calculate D2E/DX2 analytically ! ! A31 A(13,11,14) 108.1368 calculate D2E/DX2 analytically ! ! A32 A(5,15,16) 111.379 calculate D2E/DX2 analytically ! ! A33 A(5,15,17) 110.9001 calculate D2E/DX2 analytically ! ! A34 A(5,15,18) 108.4559 calculate D2E/DX2 analytically ! ! A35 A(16,15,17) 109.2693 calculate D2E/DX2 analytically ! ! A36 A(16,15,18) 108.3955 calculate D2E/DX2 analytically ! ! A37 A(17,15,18) 108.355 calculate D2E/DX2 analytically ! ! A38 A(5,19,20) 105.1159 calculate D2E/DX2 analytically ! ! A39 A(7,20,19) 92.7146 calculate D2E/DX2 analytically ! ! A40 A(6,21,22) 115.0207 calculate D2E/DX2 analytically ! ! A41 A(21,22,23) 104.8004 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) -67.2873 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,15) 60.9406 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,19) -178.0206 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,6) 52.8808 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,15) -178.8914 calculate D2E/DX2 analytically ! ! D6 D(3,1,5,19) -57.8525 calculate D2E/DX2 analytically ! ! D7 D(4,1,5,6) 174.1531 calculate D2E/DX2 analytically ! ! D8 D(4,1,5,15) -57.6191 calculate D2E/DX2 analytically ! ! D9 D(4,1,5,19) 63.4198 calculate D2E/DX2 analytically ! ! D10 D(1,5,6,7) -148.3625 calculate D2E/DX2 analytically ! ! D11 D(1,5,6,8) 93.7331 calculate D2E/DX2 analytically ! ! D12 D(1,5,6,21) -37.8548 calculate D2E/DX2 analytically ! ! D13 D(15,5,6,7) 83.5763 calculate D2E/DX2 analytically ! ! D14 D(15,5,6,8) -34.3281 calculate D2E/DX2 analytically ! ! D15 D(15,5,6,21) -165.916 calculate D2E/DX2 analytically ! ! D16 D(19,5,6,7) -33.6135 calculate D2E/DX2 analytically ! ! D17 D(19,5,6,8) -151.5179 calculate D2E/DX2 analytically ! ! D18 D(19,5,6,21) 76.8942 calculate D2E/DX2 analytically ! ! D19 D(1,5,15,16) 178.9324 calculate D2E/DX2 analytically ! ! D20 D(1,5,15,17) -59.1402 calculate D2E/DX2 analytically ! ! D21 D(1,5,15,18) 59.7284 calculate D2E/DX2 analytically ! ! D22 D(6,5,15,16) -51.9463 calculate D2E/DX2 analytically ! ! D23 D(6,5,15,17) 69.9812 calculate D2E/DX2 analytically ! ! D24 D(6,5,15,18) -171.1502 calculate D2E/DX2 analytically ! ! D25 D(19,5,15,16) 59.4766 calculate D2E/DX2 analytically ! ! D26 D(19,5,15,17) -178.5959 calculate D2E/DX2 analytically ! ! D27 D(19,5,15,18) -59.7273 calculate D2E/DX2 analytically ! ! D28 D(1,5,19,20) 165.984 calculate D2E/DX2 analytically ! ! D29 D(6,5,19,20) 46.5913 calculate D2E/DX2 analytically ! ! D30 D(15,5,19,20) -71.9902 calculate D2E/DX2 analytically ! ! D31 D(5,6,7,20) 16.1376 calculate D2E/DX2 analytically ! ! D32 D(8,6,7,20) 137.7297 calculate D2E/DX2 analytically ! ! D33 D(21,6,7,20) -100.1094 calculate D2E/DX2 analytically ! ! D34 D(5,6,8,9) 49.7373 calculate D2E/DX2 analytically ! ! D35 D(5,6,8,10) -65.57 calculate D2E/DX2 analytically ! ! D36 D(5,6,8,11) 171.3895 calculate D2E/DX2 analytically ! ! D37 D(7,6,8,9) -52.5147 calculate D2E/DX2 analytically ! ! D38 D(7,6,8,10) -167.822 calculate D2E/DX2 analytically ! ! D39 D(7,6,8,11) 69.1375 calculate D2E/DX2 analytically ! ! D40 D(21,6,8,9) -175.4818 calculate D2E/DX2 analytically ! ! D41 D(21,6,8,10) 69.2109 calculate D2E/DX2 analytically ! ! D42 D(21,6,8,11) -53.8296 calculate D2E/DX2 analytically ! ! D43 D(5,6,21,22) -54.3369 calculate D2E/DX2 analytically ! ! D44 D(7,6,21,22) 42.4486 calculate D2E/DX2 analytically ! ! D45 D(8,6,21,22) 168.8984 calculate D2E/DX2 analytically ! ! D46 D(6,7,20,19) 10.5379 calculate D2E/DX2 analytically ! ! D47 D(6,8,11,12) 63.0977 calculate D2E/DX2 analytically ! ! D48 D(6,8,11,13) -176.5803 calculate D2E/DX2 analytically ! ! D49 D(6,8,11,14) -57.0746 calculate D2E/DX2 analytically ! ! D50 D(9,8,11,12) -176.3262 calculate D2E/DX2 analytically ! ! D51 D(9,8,11,13) -56.0042 calculate D2E/DX2 analytically ! ! D52 D(9,8,11,14) 63.5015 calculate D2E/DX2 analytically ! ! D53 D(10,8,11,12) -59.2602 calculate D2E/DX2 analytically ! ! D54 D(10,8,11,13) 61.0618 calculate D2E/DX2 analytically ! ! D55 D(10,8,11,14) -179.4325 calculate D2E/DX2 analytically ! ! D56 D(5,19,20,7) -34.288 calculate D2E/DX2 analytically ! ! D57 D(6,21,22,23) 15.9287 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.487283 -0.138004 -1.617966 2 1 0 0.949358 -0.720654 -2.364954 3 1 0 1.368496 0.916530 -1.855073 4 1 0 2.543244 -0.399278 -1.677168 5 6 0 0.953938 -0.474804 -0.238185 6 6 0 -0.522011 -0.004520 0.001272 7 1 0 -0.202453 0.163283 1.264777 8 6 0 -1.655972 -0.962944 -0.256476 9 1 0 -1.424600 -1.896177 0.253446 10 1 0 -1.691267 -1.191091 -1.327140 11 6 0 -3.009951 -0.442149 0.214308 12 1 0 -3.299548 0.456948 -0.324502 13 1 0 -3.777605 -1.198533 0.057631 14 1 0 -2.981356 -0.202799 1.277523 15 6 0 1.147427 -1.944467 0.097802 16 1 0 0.779988 -2.174847 1.095103 17 1 0 0.640141 -2.578850 -0.627527 18 1 0 2.212762 -2.168612 0.063714 19 8 0 1.656919 0.348252 0.709964 20 8 0 0.921628 0.247534 1.896395 21 8 0 -0.852256 1.198373 -0.549610 22 8 0 -0.004426 2.279233 -0.185566 23 1 0 0.792920 1.855951 0.188769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089420 0.000000 3 H 1.087370 1.765228 0.000000 4 H 1.089414 1.765447 1.772861 0.000000 5 C 1.517131 2.140937 2.173015 2.145290 0.000000 6 C 2.583991 2.876943 2.805060 3.516928 1.567460 7 H 3.355024 3.909343 3.573335 4.063295 2.000823 8 C 3.523383 3.360376 3.903247 4.468724 2.655229 9 H 3.882321 3.724721 4.489828 4.659588 2.814150 10 H 3.361064 2.875981 3.752723 4.322102 2.948898 11 C 4.865680 4.733528 5.029825 5.866643 3.989766 12 H 4.994073 4.858332 4.934014 6.058138 4.355198 13 H 5.625957 5.333055 5.883391 6.603141 4.795705 14 H 5.325109 5.383895 5.476063 6.268174 4.225860 15 C 2.514492 2.757194 3.471008 2.736135 1.519946 16 H 3.465507 3.757041 4.313524 3.734595 2.167501 17 H 2.767011 2.562647 3.775587 3.077999 2.162652 18 H 2.734545 3.096966 3.729964 2.504082 2.131846 19 O 2.384214 3.331415 2.643018 2.653823 1.438955 20 O 3.580410 4.370041 3.836764 3.977230 2.253719 21 O 2.898402 3.197492 2.591411 3.918329 2.481702 22 O 3.181195 3.828677 2.555216 3.986217 2.916497 23 H 2.778900 3.631098 2.321872 3.410486 2.375002 6 7 8 9 10 6 C 0.000000 7 H 1.314047 0.000000 8 C 1.506943 2.386486 0.000000 9 H 2.111072 2.599578 1.088337 0.000000 10 H 2.130678 3.281605 1.095272 1.751146 0.000000 11 C 2.535103 3.058117 1.525164 2.151527 2.162384 12 H 2.834394 3.493428 2.173030 3.063764 2.511550 13 H 3.468103 4.011665 2.157659 2.462049 2.504088 14 H 2.777861 2.802941 2.165090 2.517886 3.070069 15 C 2.561199 2.761634 2.991312 2.577184 3.264387 16 H 2.757171 2.541817 3.037989 2.376184 3.597519 17 H 2.893642 3.436579 2.832131 2.346340 2.801928 18 H 3.488005 3.565607 4.064881 3.652481 4.258106 19 O 2.318281 1.949178 3.691678 3.839482 4.210667 20 O 2.395646 1.292130 3.569892 3.577647 4.391816 21 O 1.363629 2.187614 2.324473 3.247878 2.649157 22 O 2.349113 2.572927 3.639278 4.432118 4.023901 23 H 2.285946 2.239125 3.760516 4.358903 4.213506 11 12 13 14 15 11 C 0.000000 12 H 1.087454 0.000000 13 H 1.089017 1.764988 0.000000 14 H 1.090198 1.761532 1.764550 0.000000 15 C 4.422028 5.071560 4.981363 4.633789 0.000000 16 H 4.259305 5.058086 4.775059 4.250877 1.087518 17 H 4.312465 4.982875 4.678803 4.731815 1.088982 18 H 5.502734 6.117993 6.068409 5.684770 1.089193 19 O 4.759210 5.064434 5.687894 4.705249 2.427115 20 O 4.331558 4.774365 5.249282 3.977322 2.844432 21 O 2.816119 2.567025 3.830348 3.136042 3.780915 22 O 4.074187 3.768004 5.137206 4.142852 4.387107 23 H 4.443393 4.355335 5.498797 4.434974 3.818001 16 17 18 19 20 16 H 0.000000 17 H 1.774888 0.000000 18 H 1.765402 1.766138 0.000000 19 O 2.698772 3.375003 2.657293 0.000000 20 O 2.555398 3.799719 3.295984 1.399434 0.000000 21 O 4.092422 4.062110 4.594246 2.933461 3.167602 22 O 4.700452 4.920546 4.976082 2.700135 3.052858 23 H 4.131457 4.511889 4.269508 1.814192 2.349374 21 22 23 21 O 0.000000 22 O 1.421127 0.000000 23 H 1.919431 0.977269 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.472197 -0.119339 -1.634241 2 1 0 0.930611 -0.701803 -2.378724 3 1 0 1.345779 0.935500 -1.865985 4 1 0 2.528930 -0.374823 -1.703994 5 6 0 0.953070 -0.464473 -0.251102 6 6 0 -0.523095 -0.002913 0.003521 7 1 0 -0.193045 0.161492 1.264774 8 6 0 -1.654316 -0.966239 -0.247913 9 1 0 -1.413494 -1.900283 0.256113 10 1 0 -1.698066 -1.190268 -1.319135 11 6 0 -3.006697 -0.454458 0.237134 12 1 0 -3.305823 0.445261 -0.295394 13 1 0 -3.771775 -1.214230 0.084293 14 1 0 -2.969772 -0.219232 1.301013 15 6 0 1.157243 -1.934436 0.077161 16 1 0 0.800012 -2.170745 1.076780 17 1 0 0.646759 -2.568558 -0.646150 18 1 0 2.223383 -2.152843 0.032587 19 8 0 1.660262 0.358452 0.694026 20 8 0 0.936227 0.249110 1.886600 21 8 0 -0.864561 1.200430 -0.539478 22 8 0 -0.019135 2.284259 -0.178683 23 1 0 0.783749 1.863671 0.186747 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5755637 1.1342988 0.9694182 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 628.5405530762 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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 = 628.5244637411 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.67D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-14-ts089.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 = 0.7592 S= 0.5046 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) = -537.132409288 A.U. after 1 cycles NFock= 1 Conv=0.47D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7592 S= 0.5046 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7592, after 0.7500 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 759 NBasis= 759 NAE= 41 NBE= 40 NFC= 0 NFV= 0 NROrb= 759 NOA= 41 NOB= 40 NVA= 718 NVB= 719 **** Warning!!: The largest alpha MO coefficient is 0.10858646D+03 **** Warning!!: The largest beta MO coefficient is 0.10973262D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.08D-14 1.39D-09 XBig12= 8.38D+01 2.64D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.08D-14 1.39D-09 XBig12= 1.66D+01 4.42D-01. 69 vectors produced by pass 2 Test12= 8.08D-14 1.39D-09 XBig12= 8.55D-01 1.45D-01. 69 vectors produced by pass 3 Test12= 8.08D-14 1.39D-09 XBig12= 1.34D-02 1.18D-02. 69 vectors produced by pass 4 Test12= 8.08D-14 1.39D-09 XBig12= 1.91D-04 1.54D-03. 69 vectors produced by pass 5 Test12= 8.08D-14 1.39D-09 XBig12= 2.17D-06 1.10D-04. 69 vectors produced by pass 6 Test12= 8.08D-14 1.39D-09 XBig12= 2.58D-08 1.57D-05. 54 vectors produced by pass 7 Test12= 8.08D-14 1.39D-09 XBig12= 2.61D-10 1.63D-06. 9 vectors produced by pass 8 Test12= 8.08D-14 1.39D-09 XBig12= 2.68D-12 9.62D-08. 3 vectors produced by pass 9 Test12= 8.08D-14 1.39D-09 XBig12= 4.34D-14 1.15D-08. 3 vectors produced by pass 10 Test12= 8.08D-14 1.39D-09 XBig12= 1.30D-15 2.27D-09. 3 vectors produced by pass 11 Test12= 8.08D-14 1.39D-09 XBig12= 1.69D-15 2.50D-09. 3 vectors produced by pass 12 Test12= 8.08D-14 1.39D-09 XBig12= 5.90D-15 6.63D-09. 3 vectors produced by pass 13 Test12= 8.08D-14 1.39D-09 XBig12= 4.13D-15 3.06D-09. 3 vectors produced by pass 14 Test12= 8.08D-14 1.39D-09 XBig12= 3.63D-15 3.61D-09. 3 vectors produced by pass 15 Test12= 8.08D-14 1.39D-09 XBig12= 2.03D-15 1.93D-09. 3 vectors produced by pass 16 Test12= 8.08D-14 1.39D-09 XBig12= 4.14D-15 5.40D-09. 3 vectors produced by pass 17 Test12= 8.08D-14 1.39D-09 XBig12= 3.17D-15 3.46D-09. 3 vectors produced by pass 18 Test12= 8.08D-14 1.39D-09 XBig12= 1.69D-15 3.44D-09. 3 vectors produced by pass 19 Test12= 8.08D-14 1.39D-09 XBig12= 5.20D-15 4.60D-09. 2 vectors produced by pass 20 Test12= 8.08D-14 1.39D-09 XBig12= 1.63D-15 2.49D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 581 with 72 vectors. Isotropic polarizability for W= 0.000000 99.27 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.35585 -19.33297 -19.31964 -19.30843 -10.37921 Alpha occ. eigenvalues -- -10.37777 -10.31146 -10.29659 -10.29375 -10.28659 Alpha occ. eigenvalues -- -1.27557 -1.24884 -1.05370 -0.99720 -0.91058 Alpha occ. eigenvalues -- -0.87884 -0.81469 -0.80310 -0.73451 -0.70054 Alpha occ. eigenvalues -- -0.63313 -0.62372 -0.60798 -0.57091 -0.56171 Alpha occ. eigenvalues -- -0.55314 -0.53230 -0.51781 -0.50767 -0.50486 Alpha occ. eigenvalues -- -0.49774 -0.48642 -0.47295 -0.46947 -0.45100 Alpha occ. eigenvalues -- -0.44513 -0.43591 -0.42212 -0.38878 -0.35093 Alpha occ. eigenvalues -- -0.31080 Alpha virt. eigenvalues -- 0.02492 0.03168 0.03709 0.04124 0.05213 Alpha virt. eigenvalues -- 0.05258 0.05676 0.05929 0.06382 0.07013 Alpha virt. eigenvalues -- 0.07822 0.08250 0.08308 0.09352 0.09750 Alpha virt. eigenvalues -- 0.10792 0.11146 0.11251 0.11534 0.11766 Alpha virt. eigenvalues -- 0.12152 0.12746 0.13272 0.13516 0.13942 Alpha virt. eigenvalues -- 0.14052 0.14697 0.15130 0.15333 0.15724 Alpha virt. eigenvalues -- 0.16580 0.16901 0.17097 0.17959 0.18426 Alpha virt. eigenvalues -- 0.19194 0.19623 0.20083 0.20533 0.21106 Alpha virt. eigenvalues -- 0.21457 0.21789 0.22438 0.22693 0.23366 Alpha virt. eigenvalues -- 0.23415 0.23663 0.23922 0.24746 0.25011 Alpha virt. eigenvalues -- 0.25618 0.26294 0.26581 0.27145 0.27429 Alpha virt. eigenvalues -- 0.28032 0.28165 0.28595 0.29189 0.29544 Alpha virt. eigenvalues -- 0.30060 0.30350 0.30941 0.31673 0.32231 Alpha virt. eigenvalues -- 0.32350 0.32893 0.33071 0.33981 0.34718 Alpha virt. eigenvalues -- 0.35089 0.35130 0.35610 0.36258 0.36523 Alpha virt. eigenvalues -- 0.37008 0.37280 0.37812 0.38697 0.39005 Alpha virt. eigenvalues -- 0.39282 0.39471 0.39595 0.40393 0.40561 Alpha virt. eigenvalues -- 0.41079 0.41672 0.41842 0.42792 0.42827 Alpha virt. eigenvalues -- 0.43356 0.43675 0.44271 0.44660 0.45378 Alpha virt. eigenvalues -- 0.45487 0.46085 0.46242 0.46823 0.47211 Alpha virt. eigenvalues -- 0.47426 0.47634 0.48195 0.48337 0.48811 Alpha virt. eigenvalues -- 0.49285 0.50339 0.50694 0.50989 0.51544 Alpha virt. eigenvalues -- 0.51974 0.52584 0.52872 0.53444 0.54179 Alpha virt. eigenvalues -- 0.54839 0.55345 0.55383 0.55805 0.56468 Alpha virt. eigenvalues -- 0.56696 0.57187 0.57649 0.58342 0.58841 Alpha virt. eigenvalues -- 0.60050 0.60411 0.60876 0.61208 0.61633 Alpha virt. eigenvalues -- 0.62799 0.63282 0.63809 0.64570 0.64675 Alpha virt. eigenvalues -- 0.65504 0.65993 0.66492 0.66848 0.67072 Alpha virt. eigenvalues -- 0.69509 0.70137 0.70470 0.70753 0.71453 Alpha virt. eigenvalues -- 0.72513 0.72994 0.73941 0.74669 0.75211 Alpha virt. eigenvalues -- 0.75290 0.75872 0.76739 0.77238 0.77958 Alpha virt. eigenvalues -- 0.78818 0.79064 0.79341 0.80232 0.80877 Alpha virt. eigenvalues -- 0.81099 0.81866 0.82414 0.82616 0.82886 Alpha virt. eigenvalues -- 0.84268 0.84874 0.85163 0.85953 0.86395 Alpha virt. eigenvalues -- 0.86752 0.86870 0.87476 0.88470 0.89314 Alpha virt. eigenvalues -- 0.89936 0.90565 0.90888 0.91248 0.92034 Alpha virt. eigenvalues -- 0.92569 0.93084 0.93791 0.93957 0.94112 Alpha virt. eigenvalues -- 0.95002 0.95630 0.96777 0.97714 0.97850 Alpha virt. eigenvalues -- 0.98284 0.98947 0.99427 0.99501 1.00099 Alpha virt. eigenvalues -- 1.00646 1.01919 1.02237 1.02868 1.03179 Alpha virt. eigenvalues -- 1.03429 1.04652 1.05333 1.05673 1.06420 Alpha virt. eigenvalues -- 1.06630 1.07598 1.08437 1.08975 1.09263 Alpha virt. eigenvalues -- 1.10689 1.11092 1.11319 1.11973 1.13350 Alpha virt. eigenvalues -- 1.13588 1.13925 1.14360 1.14715 1.15137 Alpha virt. eigenvalues -- 1.16671 1.17021 1.17771 1.18066 1.19215 Alpha virt. eigenvalues -- 1.19681 1.20383 1.20838 1.21241 1.22943 Alpha virt. eigenvalues -- 1.23192 1.23565 1.24025 1.24639 1.25431 Alpha virt. eigenvalues -- 1.26264 1.26688 1.27961 1.28350 1.28491 Alpha virt. eigenvalues -- 1.29064 1.29870 1.30044 1.31307 1.31467 Alpha virt. eigenvalues -- 1.32530 1.33873 1.34223 1.34970 1.35573 Alpha virt. eigenvalues -- 1.36298 1.38320 1.38636 1.39070 1.39749 Alpha virt. eigenvalues -- 1.40030 1.40765 1.41498 1.41968 1.43138 Alpha virt. eigenvalues -- 1.43703 1.44609 1.44974 1.46310 1.47106 Alpha virt. eigenvalues -- 1.47796 1.48147 1.49340 1.49642 1.50650 Alpha virt. eigenvalues -- 1.51164 1.51636 1.52071 1.52398 1.53140 Alpha virt. eigenvalues -- 1.54128 1.55144 1.55729 1.55992 1.57100 Alpha virt. eigenvalues -- 1.57273 1.57863 1.58595 1.59190 1.59414 Alpha virt. eigenvalues -- 1.59905 1.60963 1.61992 1.62403 1.62971 Alpha virt. eigenvalues -- 1.63074 1.64088 1.64158 1.64728 1.65553 Alpha virt. eigenvalues -- 1.65669 1.67069 1.67494 1.68137 1.68446 Alpha virt. eigenvalues -- 1.69258 1.70114 1.70906 1.71369 1.71790 Alpha virt. eigenvalues -- 1.72303 1.73389 1.73515 1.74602 1.76018 Alpha virt. eigenvalues -- 1.76277 1.77447 1.78251 1.78974 1.79397 Alpha virt. eigenvalues -- 1.80413 1.80968 1.81672 1.82310 1.83048 Alpha virt. eigenvalues -- 1.83427 1.84046 1.84355 1.85297 1.86983 Alpha virt. eigenvalues -- 1.87472 1.87533 1.88334 1.89546 1.91388 Alpha virt. eigenvalues -- 1.91731 1.92904 1.93768 1.94299 1.95246 Alpha virt. eigenvalues -- 1.96294 1.96917 1.98206 1.99084 2.00431 Alpha virt. eigenvalues -- 2.01553 2.02025 2.03202 2.03398 2.04379 Alpha virt. eigenvalues -- 2.04965 2.06381 2.08304 2.08917 2.09270 Alpha virt. eigenvalues -- 2.10861 2.11280 2.12613 2.13160 2.13519 Alpha virt. eigenvalues -- 2.14403 2.15049 2.15827 2.16759 2.17233 Alpha virt. eigenvalues -- 2.17375 2.19322 2.19848 2.20554 2.21365 Alpha virt. eigenvalues -- 2.22108 2.23296 2.24100 2.25225 2.26265 Alpha virt. eigenvalues -- 2.27397 2.27568 2.29096 2.30826 2.31932 Alpha virt. eigenvalues -- 2.32648 2.33908 2.34633 2.35118 2.36136 Alpha virt. eigenvalues -- 2.37599 2.38545 2.39336 2.40341 2.40873 Alpha virt. eigenvalues -- 2.42652 2.44315 2.45932 2.46872 2.47978 Alpha virt. eigenvalues -- 2.50702 2.51054 2.52107 2.53897 2.55581 Alpha virt. eigenvalues -- 2.56355 2.58258 2.60290 2.61066 2.61877 Alpha virt. eigenvalues -- 2.63109 2.65661 2.66819 2.68739 2.69788 Alpha virt. eigenvalues -- 2.70808 2.73497 2.75040 2.75519 2.76616 Alpha virt. eigenvalues -- 2.78947 2.80538 2.81834 2.83224 2.85409 Alpha virt. eigenvalues -- 2.86954 2.88443 2.89236 2.91286 2.92526 Alpha virt. eigenvalues -- 2.93581 2.95716 2.98457 3.01468 3.03705 Alpha virt. eigenvalues -- 3.04634 3.05857 3.06150 3.08727 3.11408 Alpha virt. eigenvalues -- 3.12699 3.14461 3.15769 3.19067 3.20461 Alpha virt. eigenvalues -- 3.20853 3.24451 3.24916 3.25990 3.26920 Alpha virt. eigenvalues -- 3.27614 3.28320 3.30192 3.31048 3.32049 Alpha virt. eigenvalues -- 3.36201 3.36985 3.37485 3.37890 3.38598 Alpha virt. eigenvalues -- 3.39836 3.40751 3.42266 3.43307 3.44006 Alpha virt. eigenvalues -- 3.45166 3.46077 3.47544 3.47984 3.49640 Alpha virt. eigenvalues -- 3.50135 3.51778 3.52765 3.54216 3.54579 Alpha virt. eigenvalues -- 3.56141 3.56463 3.57537 3.59268 3.59677 Alpha virt. eigenvalues -- 3.60191 3.61259 3.63387 3.63508 3.65414 Alpha virt. eigenvalues -- 3.66634 3.67426 3.68515 3.68943 3.69860 Alpha virt. eigenvalues -- 3.70676 3.71487 3.72551 3.73008 3.74923 Alpha virt. eigenvalues -- 3.75491 3.76407 3.76950 3.77687 3.78818 Alpha virt. eigenvalues -- 3.80596 3.82582 3.83962 3.84296 3.86008 Alpha virt. eigenvalues -- 3.87724 3.88676 3.89431 3.91874 3.92908 Alpha virt. eigenvalues -- 3.93152 3.94420 3.95322 3.98136 3.98971 Alpha virt. eigenvalues -- 3.99806 4.01275 4.02292 4.03004 4.03508 Alpha virt. eigenvalues -- 4.04505 4.06013 4.07156 4.07856 4.08211 Alpha virt. eigenvalues -- 4.08776 4.10828 4.12258 4.13857 4.14255 Alpha virt. eigenvalues -- 4.14762 4.15437 4.17123 4.19281 4.20693 Alpha virt. eigenvalues -- 4.22809 4.23931 4.24959 4.26167 4.28131 Alpha virt. eigenvalues -- 4.28817 4.29251 4.31499 4.32073 4.33635 Alpha virt. eigenvalues -- 4.34714 4.36098 4.37240 4.38006 4.39426 Alpha virt. eigenvalues -- 4.40894 4.43998 4.44528 4.45471 4.46956 Alpha virt. eigenvalues -- 4.48165 4.49658 4.50431 4.52004 4.52534 Alpha virt. eigenvalues -- 4.54153 4.56541 4.56939 4.60322 4.61076 Alpha virt. eigenvalues -- 4.62115 4.63125 4.64689 4.64796 4.65562 Alpha virt. eigenvalues -- 4.66509 4.67538 4.68382 4.69189 4.71269 Alpha virt. eigenvalues -- 4.73428 4.73638 4.76191 4.76709 4.78318 Alpha virt. eigenvalues -- 4.79582 4.80674 4.81544 4.83423 4.84856 Alpha virt. eigenvalues -- 4.86402 4.87537 4.88739 4.89744 4.90705 Alpha virt. eigenvalues -- 4.93513 4.94879 4.96381 4.98104 4.98449 Alpha virt. eigenvalues -- 4.99766 5.01045 5.03433 5.04324 5.05782 Alpha virt. eigenvalues -- 5.07128 5.09204 5.10674 5.11212 5.13271 Alpha virt. eigenvalues -- 5.14473 5.15111 5.15197 5.17585 5.18605 Alpha virt. eigenvalues -- 5.19259 5.20051 5.21548 5.24365 5.26054 Alpha virt. eigenvalues -- 5.26503 5.27369 5.27769 5.30769 5.31092 Alpha virt. eigenvalues -- 5.33364 5.35958 5.38025 5.38662 5.40405 Alpha virt. eigenvalues -- 5.41379 5.43345 5.44693 5.46237 5.46647 Alpha virt. eigenvalues -- 5.49234 5.51486 5.55791 5.56470 5.58073 Alpha virt. eigenvalues -- 5.59016 5.60478 5.62384 5.65753 5.68143 Alpha virt. eigenvalues -- 5.73104 5.76692 5.80272 5.82291 5.85587 Alpha virt. eigenvalues -- 5.90274 5.90460 5.92319 5.95494 5.96189 Alpha virt. eigenvalues -- 5.97300 5.97837 5.98932 6.01491 6.05782 Alpha virt. eigenvalues -- 6.06165 6.07513 6.09197 6.13782 6.14730 Alpha virt. eigenvalues -- 6.18316 6.26932 6.27714 6.28893 6.33681 Alpha virt. eigenvalues -- 6.38981 6.43711 6.49474 6.51731 6.53340 Alpha virt. eigenvalues -- 6.57042 6.58609 6.59178 6.60076 6.62444 Alpha virt. eigenvalues -- 6.66207 6.67222 6.69047 6.69601 6.71250 Alpha virt. eigenvalues -- 6.73165 6.75793 6.78720 6.79432 6.81911 Alpha virt. eigenvalues -- 6.85429 6.88782 6.92596 6.97820 6.98412 Alpha virt. eigenvalues -- 6.99926 7.00958 7.04030 7.05181 7.09457 Alpha virt. eigenvalues -- 7.10424 7.13368 7.14931 7.18054 7.18512 Alpha virt. eigenvalues -- 7.20310 7.31986 7.34584 7.38220 7.45155 Alpha virt. eigenvalues -- 7.48863 7.52113 7.56603 7.60088 7.66438 Alpha virt. eigenvalues -- 7.67671 7.74512 7.92705 8.03326 8.05471 Alpha virt. eigenvalues -- 8.25741 8.48998 8.54617 14.69901 15.74186 Alpha virt. eigenvalues -- 15.88090 16.22317 17.39167 17.62997 18.03366 Alpha virt. eigenvalues -- 18.29731 19.19494 19.83279 Beta occ. eigenvalues -- -19.35176 -19.33182 -19.31879 -19.29765 -10.37869 Beta occ. eigenvalues -- -10.37236 -10.31170 -10.29653 -10.29371 -10.28644 Beta occ. eigenvalues -- -1.26804 -1.23836 -1.04742 -0.98029 -0.90371 Beta occ. eigenvalues -- -0.87485 -0.81388 -0.79423 -0.73029 -0.69696 Beta occ. eigenvalues -- -0.61684 -0.61248 -0.60067 -0.56594 -0.55663 Beta occ. eigenvalues -- -0.54455 -0.52244 -0.51048 -0.50526 -0.50008 Beta occ. eigenvalues -- -0.49248 -0.48404 -0.46958 -0.46621 -0.44756 Beta occ. eigenvalues -- -0.43897 -0.41991 -0.41260 -0.35909 -0.33536 Beta virt. eigenvalues -- -0.06251 0.02578 0.03224 0.03792 0.04208 Beta virt. eigenvalues -- 0.05267 0.05358 0.05729 0.06007 0.06480 Beta virt. eigenvalues -- 0.07125 0.07885 0.08375 0.08400 0.09558 Beta virt. eigenvalues -- 0.09886 0.10884 0.11228 0.11435 0.11629 Beta virt. eigenvalues -- 0.11828 0.12326 0.12837 0.13462 0.13676 Beta virt. eigenvalues -- 0.14101 0.14130 0.14798 0.15287 0.15427 Beta virt. eigenvalues -- 0.15791 0.16700 0.16942 0.17155 0.18056 Beta virt. eigenvalues -- 0.18576 0.19270 0.19777 0.20400 0.20669 Beta virt. eigenvalues -- 0.21204 0.21609 0.21998 0.22647 0.22866 Beta virt. eigenvalues -- 0.23527 0.23590 0.23791 0.24160 0.24935 Beta virt. eigenvalues -- 0.25105 0.26058 0.26384 0.26709 0.27301 Beta virt. eigenvalues -- 0.27637 0.28219 0.28324 0.28728 0.29388 Beta virt. eigenvalues -- 0.29695 0.30102 0.30423 0.31055 0.31912 Beta virt. eigenvalues -- 0.32380 0.32551 0.32980 0.33276 0.34096 Beta virt. eigenvalues -- 0.34812 0.35165 0.35321 0.35816 0.36353 Beta virt. eigenvalues -- 0.36875 0.37101 0.37383 0.37925 0.38767 Beta virt. eigenvalues -- 0.39053 0.39423 0.39575 0.39659 0.40629 Beta virt. eigenvalues -- 0.40688 0.41132 0.41756 0.41959 0.42840 Beta virt. eigenvalues -- 0.42924 0.43408 0.43751 0.44380 0.44785 Beta virt. eigenvalues -- 0.45453 0.45637 0.46187 0.46353 0.46896 Beta virt. eigenvalues -- 0.47438 0.47600 0.47740 0.48253 0.48411 Beta virt. eigenvalues -- 0.48881 0.49404 0.50395 0.50752 0.51078 Beta virt. eigenvalues -- 0.51635 0.52044 0.52778 0.53115 0.53519 Beta virt. eigenvalues -- 0.54263 0.54985 0.55412 0.55457 0.55874 Beta virt. eigenvalues -- 0.56605 0.56824 0.57236 0.57796 0.58408 Beta virt. eigenvalues -- 0.58927 0.60119 0.60493 0.60945 0.61261 Beta virt. eigenvalues -- 0.61756 0.62922 0.63327 0.63911 0.64659 Beta virt. eigenvalues -- 0.64723 0.65560 0.66067 0.66600 0.66928 Beta virt. eigenvalues -- 0.67123 0.69598 0.70212 0.70526 0.70850 Beta virt. eigenvalues -- 0.71537 0.72633 0.73110 0.74019 0.74735 Beta virt. eigenvalues -- 0.75287 0.75366 0.75960 0.76854 0.77300 Beta virt. eigenvalues -- 0.78051 0.79004 0.79144 0.79389 0.80291 Beta virt. eigenvalues -- 0.80923 0.81180 0.81962 0.82498 0.82709 Beta virt. eigenvalues -- 0.82950 0.84326 0.84932 0.85266 0.86009 Beta virt. eigenvalues -- 0.86447 0.86841 0.86928 0.87521 0.88552 Beta virt. eigenvalues -- 0.89426 0.90040 0.90660 0.90948 0.91378 Beta virt. eigenvalues -- 0.92122 0.92626 0.93133 0.93884 0.94069 Beta virt. eigenvalues -- 0.94163 0.95069 0.95683 0.96847 0.97786 Beta virt. eigenvalues -- 0.97932 0.98410 0.99029 0.99500 0.99646 Beta virt. eigenvalues -- 1.00248 1.00723 1.01998 1.02395 1.02946 Beta virt. eigenvalues -- 1.03254 1.03595 1.04757 1.05424 1.05738 Beta virt. eigenvalues -- 1.06507 1.06874 1.07711 1.08473 1.09029 Beta virt. eigenvalues -- 1.09305 1.10794 1.11144 1.11385 1.12064 Beta virt. eigenvalues -- 1.13399 1.13644 1.13977 1.14424 1.14829 Beta virt. eigenvalues -- 1.15224 1.16783 1.17111 1.17805 1.18079 Beta virt. eigenvalues -- 1.19261 1.19737 1.20492 1.20928 1.21314 Beta virt. eigenvalues -- 1.23027 1.23266 1.23608 1.24065 1.24675 Beta virt. eigenvalues -- 1.25481 1.26369 1.26741 1.28030 1.28440 Beta virt. eigenvalues -- 1.28537 1.29127 1.29974 1.30142 1.31397 Beta virt. eigenvalues -- 1.31517 1.32577 1.33942 1.34314 1.35048 Beta virt. eigenvalues -- 1.35675 1.36349 1.38388 1.38723 1.39253 Beta virt. eigenvalues -- 1.39822 1.40083 1.40819 1.41602 1.42069 Beta virt. eigenvalues -- 1.43281 1.43852 1.44783 1.45040 1.46388 Beta virt. eigenvalues -- 1.47180 1.47879 1.48314 1.49391 1.49702 Beta virt. eigenvalues -- 1.50754 1.51240 1.51685 1.52181 1.52569 Beta virt. eigenvalues -- 1.53262 1.54231 1.55289 1.55816 1.56134 Beta virt. eigenvalues -- 1.57163 1.57307 1.57964 1.58656 1.59283 Beta virt. eigenvalues -- 1.59492 1.59961 1.61047 1.62153 1.62447 Beta virt. eigenvalues -- 1.63087 1.63208 1.64182 1.64254 1.64845 Beta virt. eigenvalues -- 1.65625 1.65881 1.67263 1.67542 1.68238 Beta virt. eigenvalues -- 1.68536 1.69386 1.70222 1.70982 1.71497 Beta virt. eigenvalues -- 1.71913 1.72457 1.73560 1.73619 1.74693 Beta virt. eigenvalues -- 1.76133 1.76354 1.77528 1.78339 1.79071 Beta virt. eigenvalues -- 1.79525 1.80535 1.81154 1.81775 1.82540 Beta virt. eigenvalues -- 1.83143 1.83606 1.84231 1.84471 1.85388 Beta virt. eigenvalues -- 1.87131 1.87594 1.87725 1.88694 1.89653 Beta virt. eigenvalues -- 1.91524 1.91885 1.92946 1.93934 1.94449 Beta virt. eigenvalues -- 1.95353 1.96482 1.97023 1.98340 1.99218 Beta virt. eigenvalues -- 2.00618 2.01674 2.02156 2.03331 2.03559 Beta virt. eigenvalues -- 2.04478 2.05107 2.06499 2.08429 2.09168 Beta virt. eigenvalues -- 2.09429 2.10997 2.11374 2.12660 2.13217 Beta virt. eigenvalues -- 2.13651 2.14594 2.15288 2.15967 2.16858 Beta virt. eigenvalues -- 2.17301 2.17581 2.19479 2.20051 2.20738 Beta virt. eigenvalues -- 2.21641 2.22238 2.23438 2.24315 2.25553 Beta virt. eigenvalues -- 2.26415 2.27663 2.27749 2.29320 2.31002 Beta virt. eigenvalues -- 2.32101 2.32839 2.34116 2.34820 2.35260 Beta virt. eigenvalues -- 2.36347 2.37801 2.38678 2.39553 2.40548 Beta virt. eigenvalues -- 2.41053 2.42927 2.44583 2.46203 2.47168 Beta virt. eigenvalues -- 2.48197 2.50922 2.51393 2.52301 2.54071 Beta virt. eigenvalues -- 2.55872 2.56549 2.58566 2.60681 2.61288 Beta virt. eigenvalues -- 2.62117 2.63431 2.65924 2.67200 2.69126 Beta virt. eigenvalues -- 2.69917 2.71109 2.73657 2.75246 2.75806 Beta virt. eigenvalues -- 2.76930 2.79181 2.80725 2.82156 2.83461 Beta virt. eigenvalues -- 2.85740 2.87167 2.88822 2.89564 2.91600 Beta virt. eigenvalues -- 2.92728 2.93800 2.96026 2.98659 3.01728 Beta virt. eigenvalues -- 3.03905 3.04970 3.06088 3.06734 3.08880 Beta virt. eigenvalues -- 3.11709 3.12943 3.14805 3.15997 3.19272 Beta virt. eigenvalues -- 3.20770 3.21065 3.24714 3.25052 3.26128 Beta virt. eigenvalues -- 3.27154 3.27954 3.28494 3.30407 3.31297 Beta virt. eigenvalues -- 3.32206 3.36526 3.37260 3.37675 3.38067 Beta virt. eigenvalues -- 3.38791 3.40065 3.41164 3.42466 3.43577 Beta virt. eigenvalues -- 3.44274 3.45332 3.46284 3.47652 3.48132 Beta virt. eigenvalues -- 3.49781 3.50293 3.51931 3.53014 3.54414 Beta virt. eigenvalues -- 3.54793 3.56256 3.56614 3.57710 3.59377 Beta virt. eigenvalues -- 3.59899 3.60488 3.61376 3.63608 3.63891 Beta virt. eigenvalues -- 3.65573 3.66779 3.67552 3.68670 3.69109 Beta virt. eigenvalues -- 3.70003 3.70770 3.71603 3.72728 3.73167 Beta virt. eigenvalues -- 3.75326 3.75597 3.76620 3.77115 3.77795 Beta virt. eigenvalues -- 3.78963 3.80725 3.82761 3.84350 3.84513 Beta virt. eigenvalues -- 3.86306 3.88042 3.88910 3.89694 3.92036 Beta virt. eigenvalues -- 3.93107 3.93746 3.94578 3.95524 3.98294 Beta virt. eigenvalues -- 3.99083 4.00020 4.01445 4.02515 4.03243 Beta virt. eigenvalues -- 4.03806 4.04953 4.06213 4.07511 4.08008 Beta virt. eigenvalues -- 4.08439 4.08911 4.11093 4.12446 4.14054 Beta virt. eigenvalues -- 4.14482 4.14930 4.15615 4.17350 4.19480 Beta virt. eigenvalues -- 4.20887 4.23052 4.24131 4.25085 4.26521 Beta virt. eigenvalues -- 4.28452 4.29086 4.29526 4.31723 4.32391 Beta virt. eigenvalues -- 4.33878 4.34892 4.36312 4.37576 4.38317 Beta virt. eigenvalues -- 4.39570 4.41015 4.44319 4.44774 4.45936 Beta virt. eigenvalues -- 4.47114 4.48541 4.49930 4.50688 4.52252 Beta virt. eigenvalues -- 4.52752 4.54306 4.56785 4.57049 4.60428 Beta virt. eigenvalues -- 4.61251 4.62266 4.63308 4.64880 4.64990 Beta virt. eigenvalues -- 4.65705 4.66780 4.67721 4.68586 4.69429 Beta virt. eigenvalues -- 4.71565 4.73623 4.73788 4.76483 4.76868 Beta virt. eigenvalues -- 4.78490 4.79751 4.80973 4.81684 4.83606 Beta virt. eigenvalues -- 4.84981 4.86564 4.87664 4.88963 4.89894 Beta virt. eigenvalues -- 4.90824 4.93695 4.95106 4.96535 4.98320 Beta virt. eigenvalues -- 4.98611 4.99939 5.01252 5.03575 5.04378 Beta virt. eigenvalues -- 5.05923 5.07259 5.09354 5.10854 5.11365 Beta virt. eigenvalues -- 5.13399 5.14615 5.15273 5.15406 5.17694 Beta virt. eigenvalues -- 5.18750 5.19369 5.20201 5.21671 5.24500 Beta virt. eigenvalues -- 5.26193 5.26648 5.27507 5.27901 5.30874 Beta virt. eigenvalues -- 5.31253 5.33677 5.36123 5.38278 5.38739 Beta virt. eigenvalues -- 5.40592 5.41496 5.43526 5.44832 5.46338 Beta virt. eigenvalues -- 5.46784 5.49364 5.51639 5.56026 5.56616 Beta virt. eigenvalues -- 5.58163 5.59173 5.60712 5.62539 5.65885 Beta virt. eigenvalues -- 5.68553 5.73386 5.76879 5.80717 5.82552 Beta virt. eigenvalues -- 5.85792 5.90397 5.90635 5.92436 5.95625 Beta virt. eigenvalues -- 5.96346 5.97596 5.97965 5.99141 6.02034 Beta virt. eigenvalues -- 6.05880 6.06417 6.07769 6.09356 6.14048 Beta virt. eigenvalues -- 6.14915 6.18514 6.27528 6.28439 6.29447 Beta virt. eigenvalues -- 6.34102 6.39582 6.44435 6.49787 6.52401 Beta virt. eigenvalues -- 6.53637 6.57259 6.58822 6.59698 6.60269 Beta virt. eigenvalues -- 6.62766 6.67458 6.67645 6.69402 6.70411 Beta virt. eigenvalues -- 6.71788 6.73675 6.76391 6.79191 6.79941 Beta virt. eigenvalues -- 6.83257 6.86071 6.89693 6.93467 6.98785 Beta virt. eigenvalues -- 6.99360 7.00820 7.01651 7.04719 7.06099 Beta virt. eigenvalues -- 7.10623 7.10983 7.14245 7.16488 7.18785 Beta virt. eigenvalues -- 7.20073 7.20928 7.33351 7.35472 7.39189 Beta virt. eigenvalues -- 7.45630 7.49791 7.52620 7.57403 7.61481 Beta virt. eigenvalues -- 7.67174 7.68051 7.76026 7.93545 8.03767 Beta virt. eigenvalues -- 8.07047 8.26059 8.49521 8.54880 14.71229 Beta virt. eigenvalues -- 15.74355 15.88669 16.22482 17.39365 17.63097 Beta virt. eigenvalues -- 18.03520 18.29837 19.19672 19.83535 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 7.447226 0.485519 0.448948 0.537982 -0.800531 -0.329583 2 H 0.485519 0.397292 -0.017216 0.014271 -0.087027 -0.008408 3 H 0.448948 -0.017216 0.416264 -0.000567 -0.096403 -0.054617 4 H 0.537982 0.014271 -0.000567 0.406571 -0.073376 -0.005033 5 C -0.800531 -0.087027 -0.096403 -0.073376 8.066113 -0.980872 6 C -0.329583 -0.008408 -0.054617 -0.005033 -0.980872 7.650228 7 H 0.111544 0.013870 -0.006880 0.007873 -0.297324 0.144260 8 C -0.144468 -0.011159 -0.014486 -0.004628 -0.167600 -0.758311 9 H -0.017912 0.000280 -0.001186 -0.000738 0.055567 -0.182817 10 H -0.004288 0.002887 -0.004459 0.000032 -0.086862 -0.009822 11 C 0.006294 0.000550 0.001505 -0.000193 -0.034646 0.092400 12 H -0.000557 0.000078 -0.000090 0.000128 -0.000302 0.008110 13 H 0.002519 -0.000054 -0.000171 0.000144 -0.002036 -0.030006 14 H -0.000086 0.000020 -0.000028 -0.000059 0.010819 0.024310 15 C -0.321176 -0.042302 0.012724 -0.082430 -0.708503 0.065209 16 H 0.029049 -0.002370 0.004366 0.003402 0.065001 -0.084989 17 H -0.055659 -0.013752 0.002337 -0.014860 -0.044210 -0.009433 18 H -0.070526 -0.002985 -0.003376 -0.027087 -0.252580 0.029839 19 O 0.090084 0.007619 0.020834 -0.009103 -0.796348 0.221135 20 O 0.002874 -0.000591 -0.000235 0.001998 -0.050828 -0.119550 21 O 0.097389 0.003380 0.036006 -0.005215 -0.012487 -0.471719 22 O -0.016340 0.000928 -0.006114 0.002906 0.021934 -0.161149 23 H -0.046830 -0.007782 -0.022948 -0.003363 -0.060645 0.064493 7 8 9 10 11 12 1 C 0.111544 -0.144468 -0.017912 -0.004288 0.006294 -0.000557 2 H 0.013870 -0.011159 0.000280 0.002887 0.000550 0.000078 3 H -0.006880 -0.014486 -0.001186 -0.004459 0.001505 -0.000090 4 H 0.007873 -0.004628 -0.000738 0.000032 -0.000193 0.000128 5 C -0.297324 -0.167600 0.055567 -0.086862 -0.034646 -0.000302 6 C 0.144260 -0.758311 -0.182817 -0.009822 0.092400 0.008110 7 H 0.759617 -0.095502 -0.025476 0.038764 -0.007713 -0.008204 8 C -0.095502 6.903491 0.525497 0.466859 -0.196337 0.003187 9 H -0.025476 0.525497 0.534124 -0.107793 -0.055074 0.008642 10 H 0.038764 0.466859 -0.107793 0.609218 -0.037557 -0.023054 11 C -0.007713 -0.196337 -0.055074 -0.037557 6.128500 0.365756 12 H -0.008204 0.003187 0.008642 -0.023054 0.365756 0.351298 13 H -0.002216 -0.023321 -0.003491 -0.004043 0.419646 -0.005581 14 H -0.010085 -0.027304 -0.010904 -0.001099 0.386969 0.005309 15 C -0.173385 0.080789 0.002336 -0.012389 -0.008071 -0.001053 16 H -0.035994 -0.012227 -0.008484 -0.008231 -0.000729 0.000102 17 H -0.025634 0.018564 -0.000755 -0.005880 -0.000105 -0.000290 18 H -0.001792 0.011142 0.001586 0.002156 -0.000063 -0.000065 19 O 0.085913 -0.035027 0.003670 -0.003016 0.007621 0.000819 20 O -0.004170 0.016904 -0.001423 -0.000246 0.001753 -0.001206 21 O -0.017003 0.026754 0.000658 -0.035494 0.020396 -0.002391 22 O 0.077778 -0.014140 0.006248 -0.011294 -0.006382 0.003093 23 H -0.023890 0.040134 0.002054 0.003304 -0.004653 -0.000698 13 14 15 16 17 18 1 C 0.002519 -0.000086 -0.321176 0.029049 -0.055659 -0.070526 2 H -0.000054 0.000020 -0.042302 -0.002370 -0.013752 -0.002985 3 H -0.000171 -0.000028 0.012724 0.004366 0.002337 -0.003376 4 H 0.000144 -0.000059 -0.082430 0.003402 -0.014860 -0.027087 5 C -0.002036 0.010819 -0.708503 0.065001 -0.044210 -0.252580 6 C -0.030006 0.024310 0.065209 -0.084989 -0.009433 0.029839 7 H -0.002216 -0.010085 -0.173385 -0.035994 -0.025634 -0.001792 8 C -0.023321 -0.027304 0.080789 -0.012227 0.018564 0.011142 9 H -0.003491 -0.010904 0.002336 -0.008484 -0.000755 0.001586 10 H -0.004043 -0.001099 -0.012389 -0.008231 -0.005880 0.002156 11 C 0.419646 0.386969 -0.008071 -0.000729 -0.000105 -0.000063 12 H -0.005581 0.005309 -0.001053 0.000102 -0.000290 -0.000065 13 H 0.391188 -0.000412 0.001662 0.000591 0.000116 0.000085 14 H -0.000412 0.363977 -0.000324 0.001011 0.000253 -0.000117 15 C 0.001662 -0.000324 7.244314 0.364761 0.447063 0.610856 16 H 0.000591 0.001011 0.364761 0.420828 -0.006562 -0.061735 17 H 0.000116 0.000253 0.447063 -0.006562 0.459424 -0.010395 18 H 0.000085 -0.000117 0.610856 -0.061735 -0.010395 0.618653 19 O 0.000014 0.000127 0.061593 -0.009296 -0.011571 0.007361 20 O 0.000877 -0.002835 -0.054415 0.009178 -0.011152 -0.009560 21 O 0.010226 0.000725 -0.005262 0.002772 0.005080 -0.001619 22 O -0.001381 -0.003554 -0.000578 -0.001052 -0.000909 0.000095 23 H -0.000053 -0.000866 0.001968 -0.002096 0.002767 0.002267 19 20 21 22 23 1 C 0.090084 0.002874 0.097389 -0.016340 -0.046830 2 H 0.007619 -0.000591 0.003380 0.000928 -0.007782 3 H 0.020834 -0.000235 0.036006 -0.006114 -0.022948 4 H -0.009103 0.001998 -0.005215 0.002906 -0.003363 5 C -0.796348 -0.050828 -0.012487 0.021934 -0.060645 6 C 0.221135 -0.119550 -0.471719 -0.161149 0.064493 7 H 0.085913 -0.004170 -0.017003 0.077778 -0.023890 8 C -0.035027 0.016904 0.026754 -0.014140 0.040134 9 H 0.003670 -0.001423 0.000658 0.006248 0.002054 10 H -0.003016 -0.000246 -0.035494 -0.011294 0.003304 11 C 0.007621 0.001753 0.020396 -0.006382 -0.004653 12 H 0.000819 -0.001206 -0.002391 0.003093 -0.000698 13 H 0.000014 0.000877 0.010226 -0.001381 -0.000053 14 H 0.000127 -0.002835 0.000725 -0.003554 -0.000866 15 C 0.061593 -0.054415 -0.005262 -0.000578 0.001968 16 H -0.009296 0.009178 0.002772 -0.001052 -0.002096 17 H -0.011571 -0.011152 0.005080 -0.000909 0.002767 18 H 0.007361 -0.009560 -0.001619 0.000095 0.002267 19 O 9.168698 -0.223031 0.048307 -0.033088 0.020098 20 O -0.223031 8.997439 0.021721 0.001861 0.022630 21 O 0.048307 0.021721 9.131603 -0.304212 0.026242 22 O -0.033088 0.001861 -0.304212 8.904787 0.054974 23 H 0.020098 0.022630 0.026242 0.054974 0.637557 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.031104 -0.008450 -0.011856 0.007255 -0.004385 -0.014964 2 H -0.008450 0.011559 0.005823 -0.004790 -0.006757 -0.004523 3 H -0.011856 0.005823 -0.002498 -0.001552 -0.002791 0.009678 4 H 0.007255 -0.004790 -0.001552 0.002755 0.003632 -0.004756 5 C -0.004385 -0.006757 -0.002791 0.003632 0.091574 -0.096782 6 C -0.014964 -0.004523 0.009678 -0.004756 -0.096782 0.784339 7 H -0.000262 -0.000269 -0.000636 0.000047 -0.004260 0.014917 8 C 0.000456 0.001445 0.000123 -0.000072 0.013245 -0.024875 9 H 0.001028 0.000805 0.000216 -0.000131 -0.008680 0.000876 10 H 0.000990 0.000144 0.000498 -0.000098 0.000221 0.001770 11 C -0.000258 0.000286 -0.000212 0.000023 -0.001566 0.008960 12 H -0.000264 0.000086 0.000070 -0.000035 -0.000317 0.000117 13 H 0.000277 -0.000110 -0.000061 0.000040 0.001776 -0.009257 14 H -0.000377 0.000046 -0.000014 0.000001 -0.000025 0.005289 15 C -0.005218 -0.000192 0.000873 -0.000506 0.008738 0.008254 16 H -0.000269 -0.000589 -0.000273 0.000099 -0.000645 -0.002867 17 H -0.001635 0.001443 0.000522 0.000012 0.001597 0.002844 18 H 0.001912 -0.000389 0.000055 -0.000087 -0.004123 0.000450 19 O 0.003747 0.001745 0.001201 0.001088 -0.000954 0.012981 20 O 0.003947 -0.001318 -0.000837 -0.000448 0.029565 -0.118185 21 O -0.001676 0.003482 0.000386 -0.000046 0.011927 -0.116076 22 O 0.002545 -0.001054 -0.002446 0.000371 -0.001500 0.010093 23 H 0.000637 -0.001116 -0.000862 0.000317 0.003826 -0.002349 7 8 9 10 11 12 1 C -0.000262 0.000456 0.001028 0.000990 -0.000258 -0.000264 2 H -0.000269 0.001445 0.000805 0.000144 0.000286 0.000086 3 H -0.000636 0.000123 0.000216 0.000498 -0.000212 0.000070 4 H 0.000047 -0.000072 -0.000131 -0.000098 0.000023 -0.000035 5 C -0.004260 0.013245 -0.008680 0.000221 -0.001566 -0.000317 6 C 0.014917 -0.024875 0.000876 0.001770 0.008960 0.000117 7 H -0.032817 0.002058 0.003885 -0.001688 -0.000554 -0.000027 8 C 0.002058 -0.040708 0.000434 -0.001920 -0.001115 0.001565 9 H 0.003885 0.000434 -0.005026 0.006237 0.000949 -0.000116 10 H -0.001688 -0.001920 0.006237 0.000959 0.001851 0.000263 11 C -0.000554 -0.001115 0.000949 0.001851 0.006465 -0.000039 12 H -0.000027 0.001565 -0.000116 0.000263 -0.000039 -0.000150 13 H 0.000551 0.003413 0.000140 -0.001047 -0.000782 -0.000279 14 H 0.000106 -0.000773 -0.000215 0.000517 -0.001173 -0.000096 15 C -0.004097 0.002946 -0.000568 -0.000165 -0.000035 -0.000033 16 H -0.000690 0.001250 -0.001233 0.000460 0.000108 -0.000087 17 H -0.000944 -0.000228 0.001374 -0.000167 0.000097 0.000072 18 H -0.000073 0.000164 -0.000086 0.000132 -0.000087 -0.000013 19 O 0.005661 -0.001070 0.000370 0.000186 0.000171 0.000078 20 O -0.069002 0.006899 -0.000515 -0.000042 -0.000459 -0.000383 21 O -0.000825 0.014782 0.000328 0.000846 -0.000388 -0.000313 22 O 0.000786 -0.000634 -0.000198 0.000185 -0.000475 0.000192 23 H -0.001674 0.000161 -0.000225 -0.000010 -0.000024 -0.000024 13 14 15 16 17 18 1 C 0.000277 -0.000377 -0.005218 -0.000269 -0.001635 0.001912 2 H -0.000110 0.000046 -0.000192 -0.000589 0.001443 -0.000389 3 H -0.000061 -0.000014 0.000873 -0.000273 0.000522 0.000055 4 H 0.000040 0.000001 -0.000506 0.000099 0.000012 -0.000087 5 C 0.001776 -0.000025 0.008738 -0.000645 0.001597 -0.004123 6 C -0.009257 0.005289 0.008254 -0.002867 0.002844 0.000450 7 H 0.000551 0.000106 -0.004097 -0.000690 -0.000944 -0.000073 8 C 0.003413 -0.000773 0.002946 0.001250 -0.000228 0.000164 9 H 0.000140 -0.000215 -0.000568 -0.001233 0.001374 -0.000086 10 H -0.001047 0.000517 -0.000165 0.000460 -0.000167 0.000132 11 C -0.000782 -0.001173 -0.000035 0.000108 0.000097 -0.000087 12 H -0.000279 -0.000096 -0.000033 -0.000087 0.000072 -0.000013 13 H 0.001109 -0.000651 -0.000342 0.000086 -0.000151 0.000007 14 H -0.000651 0.001187 0.000006 -0.000065 0.000020 -0.000038 15 C -0.000342 0.000006 -0.003007 0.002960 -0.003299 -0.001375 16 H 0.000086 -0.000065 0.002960 0.001365 -0.000211 0.000719 17 H -0.000151 0.000020 -0.003299 -0.000211 0.000679 -0.002050 18 H 0.000007 -0.000038 -0.001375 0.000719 -0.002050 0.003410 19 O -0.000182 0.000203 -0.009308 0.000462 -0.000045 -0.001124 20 O 0.000890 -0.001655 0.007632 0.000666 0.000129 0.002227 21 O 0.001985 -0.000880 -0.000125 0.000487 -0.000211 0.000030 22 O 0.000029 0.000053 0.000149 -0.000037 -0.000040 0.000034 23 H 0.000041 -0.000047 0.000014 0.000051 -0.000109 0.000074 19 20 21 22 23 1 C 0.003747 0.003947 -0.001676 0.002545 0.000637 2 H 0.001745 -0.001318 0.003482 -0.001054 -0.001116 3 H 0.001201 -0.000837 0.000386 -0.002446 -0.000862 4 H 0.001088 -0.000448 -0.000046 0.000371 0.000317 5 C -0.000954 0.029565 0.011927 -0.001500 0.003826 6 C 0.012981 -0.118185 -0.116076 0.010093 -0.002349 7 H 0.005661 -0.069002 -0.000825 0.000786 -0.001674 8 C -0.001070 0.006899 0.014782 -0.000634 0.000161 9 H 0.000370 -0.000515 0.000328 -0.000198 -0.000225 10 H 0.000186 -0.000042 0.000846 0.000185 -0.000010 11 C 0.000171 -0.000459 -0.000388 -0.000475 -0.000024 12 H 0.000078 -0.000383 -0.000313 0.000192 -0.000024 13 H -0.000182 0.000890 0.001985 0.000029 0.000041 14 H 0.000203 -0.001655 -0.000880 0.000053 -0.000047 15 C -0.009308 0.007632 -0.000125 0.000149 0.000014 16 H 0.000462 0.000666 0.000487 -0.000037 0.000051 17 H -0.000045 0.000129 -0.000211 -0.000040 -0.000109 18 H -0.001124 0.002227 0.000030 0.000034 0.000074 19 O 0.044591 -0.035411 0.000150 -0.002123 -0.002639 20 O -0.035411 0.568302 0.017340 -0.003124 0.003588 21 O 0.000150 0.017340 0.222773 -0.018395 -0.004156 22 O -0.002123 -0.003124 -0.018395 0.038677 0.004464 23 H -0.002639 0.003588 -0.004156 0.004464 -0.000795 Mulliken charges and spin densities: 1 2 1 C -1.451473 0.004284 2 H 0.266955 -0.002692 3 H 0.285792 -0.004595 4 H 0.251344 0.003118 5 C 2.333146 0.033315 6 C 0.906325 0.465934 7 H 0.495652 -0.089809 8 C -0.588809 -0.022454 9 H 0.275391 -0.000351 10 H 0.232307 0.010120 11 C -1.079867 0.011743 12 H 0.296971 0.000266 13 H 0.245697 -0.002517 14 H 0.264156 0.001422 15 C -1.483385 0.003300 16 H 0.332705 0.001747 17 H 0.275564 -0.000303 18 H 0.157862 -0.000231 19 O -0.623412 0.019778 20 O -0.597992 0.409805 21 O -0.575856 0.131424 22 O -0.514407 0.027551 23 H 0.295336 -0.000856 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.647382 0.000115 5 C 2.333146 0.033315 6 C 0.906325 0.465934 8 C -0.081111 -0.012685 11 C -0.273044 0.010914 15 C -0.717255 0.004514 19 O -0.623412 0.019778 20 O -0.102340 0.319996 21 O -0.575856 0.131424 22 O -0.219071 0.026695 APT charges: 1 1 C -0.005594 2 H 0.018215 3 H 0.024787 4 H 0.007248 5 C 0.329529 6 C 0.511384 7 H -0.107445 8 C 0.055741 9 H -0.004846 10 H -0.034813 11 C 0.067346 12 H 0.010490 13 H -0.017811 14 H -0.003972 15 C -0.023775 16 H 0.020034 17 H 0.013339 18 H 0.009168 19 O -0.395723 20 O -0.099419 21 O -0.388507 22 O -0.238111 23 H 0.252735 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.044656 5 C 0.329529 6 C 0.511384 8 C 0.016082 11 C 0.056053 15 C 0.018766 19 O -0.395723 20 O -0.206864 21 O -0.388507 22 O 0.014623 Electronic spatial extent (au): = 1470.3324 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6951 Y= -3.2920 Z= -2.0831 Tot= 3.9572 Quadrupole moment (field-independent basis, Debye-Ang): XX= -60.0925 YY= -63.8224 ZZ= -64.5621 XY= 1.6552 XZ= -4.2962 YZ= 0.7328 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.7332 YY= -0.9967 ZZ= -1.7364 XY= 1.6552 XZ= -4.2962 YZ= 0.7328 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.5612 YYY= 1.3889 ZZZ= -4.5402 XYY= 6.9757 XXY= 0.4351 XXZ= -3.9684 XZZ= -3.0558 YZZ= 1.1904 YYZ= 3.7627 XYZ= -1.2176 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -932.6238 YYYY= -585.8807 ZZZZ= -388.4170 XXXY= -2.9707 XXXZ= 3.2989 YYYX= 12.0836 YYYZ= 2.7711 ZZZX= -1.4141 ZZZY= -2.5433 XXYY= -241.2372 XXZZ= -224.2322 YYZZ= -157.2884 XXYZ= -0.5805 YYXZ= 6.0214 ZZXY= -0.5553 N-N= 6.285244637411D+02 E-N=-2.514313805146D+03 KE= 5.340400430454D+02 Exact polarizability: 107.147 -0.234 96.467 5.048 -1.014 94.198 Approx polarizability: 109.657 2.322 104.963 8.158 -0.705 110.869 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00112 1.25452 0.44764 0.41846 2 H(1) 0.00024 1.07379 0.38316 0.35818 3 H(1) -0.00019 -0.82816 -0.29551 -0.27624 4 H(1) 0.00170 7.58821 2.70766 2.53115 5 C(13) -0.01280 -14.39344 -5.13594 -4.80114 6 C(13) 0.03841 43.17826 15.40708 14.40272 7 H(1) -0.00952 -42.54076 -15.17960 -14.19007 8 C(13) -0.00791 -8.89738 -3.17481 -2.96785 9 H(1) 0.00130 5.83138 2.08078 1.94514 10 H(1) 0.01089 48.66546 17.36504 16.23305 11 C(13) 0.00610 6.85907 2.44749 2.28794 12 H(1) -0.00021 -0.91646 -0.32701 -0.30570 13 H(1) -0.00025 -1.12776 -0.40241 -0.37618 14 H(1) -0.00015 -0.66722 -0.23808 -0.22256 15 C(13) 0.00037 0.41301 0.14737 0.13777 16 H(1) -0.00017 -0.76214 -0.27195 -0.25422 17 H(1) 0.00008 0.36648 0.13077 0.12224 18 H(1) 0.00093 4.15678 1.48324 1.38655 19 O(17) 0.04106 -24.89289 -8.88240 -8.30337 20 O(17) 0.04347 -26.35336 -9.40353 -8.79053 21 O(17) 0.02282 -13.83127 -4.93534 -4.61361 22 O(17) 0.00481 -2.91665 -1.04073 -0.97289 23 H(1) -0.00091 -4.06547 -1.45066 -1.35610 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000539 -0.006978 0.006438 2 Atom -0.001910 -0.003320 0.005230 3 Atom 0.000796 -0.003205 0.002409 4 Atom 0.001610 -0.002768 0.001158 5 Atom 0.088586 -0.051897 -0.036689 6 Atom -0.254686 -0.233275 0.487961 7 Atom 0.021989 -0.084523 0.062533 8 Atom 0.001063 -0.003518 0.002455 9 Atom -0.002007 0.007580 -0.005572 10 Atom -0.000346 -0.000347 0.000692 11 Atom 0.014977 -0.006270 -0.008707 12 Atom 0.006466 -0.003068 -0.003398 13 Atom 0.003427 -0.001196 -0.002230 14 Atom 0.006421 -0.004332 -0.002089 15 Atom -0.004404 0.008027 -0.003623 16 Atom -0.004049 0.008111 -0.004062 17 Atom -0.002746 0.005297 -0.002551 18 Atom 0.000148 0.002023 -0.002171 19 Atom 0.088739 0.059579 -0.148318 20 Atom 1.288162 -0.851896 -0.436266 21 Atom -0.154465 -0.389710 0.544175 22 Atom -0.084311 -0.005349 0.089660 23 Atom -0.000090 0.001997 -0.001907 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.001900 -0.010655 -0.002683 2 Atom -0.001309 -0.002944 0.002654 3 Atom 0.000775 -0.004951 -0.002481 4 Atom -0.001255 -0.003054 0.000389 5 Atom -0.001788 0.023536 0.001030 6 Atom -0.014416 -0.091074 0.158781 7 Atom 0.020331 0.107308 0.020910 8 Atom 0.006832 0.006245 0.005485 9 Atom 0.007215 0.000122 0.000482 10 Atom 0.004578 0.004139 0.004539 11 Atom -0.001606 -0.000410 0.000245 12 Atom -0.000350 0.001508 -0.000530 13 Atom 0.002368 0.000262 0.000152 14 Atom 0.001487 -0.003424 -0.000200 15 Atom -0.006697 0.001807 -0.001265 16 Atom -0.002639 0.001301 -0.000109 17 Atom -0.001789 -0.000196 0.003116 18 Atom -0.003751 -0.001039 0.001705 19 Atom -0.202389 0.073356 -0.034763 20 Atom -0.421228 1.034751 -0.191799 21 Atom 0.012556 -0.450527 -0.013655 22 Atom -0.078958 -0.047182 0.151717 23 Atom 0.001923 0.008687 -0.007419 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0076 -1.025 -0.366 -0.342 0.6186 0.5396 0.5711 1 C(13) Bbb -0.0074 -0.992 -0.354 -0.331 -0.5093 0.8289 -0.2315 Bcc 0.0150 2.018 0.720 0.673 -0.5983 -0.1476 0.7876 Baa -0.0042 -2.257 -0.805 -0.753 0.3211 0.9331 -0.1619 2 H(1) Bbb -0.0029 -1.540 -0.549 -0.514 0.8863 -0.2359 0.3986 Bcc 0.0071 3.797 1.355 1.267 -0.3338 0.2715 0.9027 Baa -0.0046 -2.451 -0.874 -0.817 0.3879 0.7475 0.5392 3 H(1) Bbb -0.0026 -1.378 -0.492 -0.460 0.6872 -0.6244 0.3712 Bcc 0.0072 3.829 1.366 1.277 -0.6142 -0.2265 0.7559 Baa -0.0032 -1.691 -0.603 -0.564 0.3455 0.9246 0.1608 4 H(1) Bbb -0.0015 -0.783 -0.279 -0.261 0.5858 -0.3463 0.7327 Bcc 0.0046 2.474 0.883 0.825 0.7331 -0.1589 -0.6613 Baa -0.0521 -6.988 -2.493 -2.331 0.0319 0.9928 -0.1153 5 C(13) Bbb -0.0408 -5.476 -1.954 -1.826 -0.1761 0.1191 0.9771 Bcc 0.0929 12.463 4.447 4.157 0.9839 -0.0109 0.1786 Baa -0.2707 -36.329 -12.963 -12.118 -0.6547 0.7202 -0.2293 6 C(13) Bbb -0.2614 -35.080 -12.517 -11.701 0.7469 0.6631 -0.0497 Bcc 0.5321 71.409 25.481 23.820 -0.1162 0.2038 0.9721 Baa -0.0883 -47.112 -16.811 -15.715 -0.1586 0.9870 -0.0240 7 H(1) Bbb -0.0667 -35.587 -12.698 -11.871 0.7565 0.1059 -0.6453 Bcc 0.1550 82.699 29.509 27.585 0.6344 0.1205 0.7635 Baa -0.0085 -1.146 -0.409 -0.382 -0.5190 0.8453 -0.1269 8 C(13) Bbb -0.0042 -0.557 -0.199 -0.186 -0.5923 -0.2486 0.7664 Bcc 0.0127 1.703 0.607 0.568 0.6163 0.4729 0.6297 Baa -0.0059 -3.158 -1.127 -1.054 0.8247 -0.4529 0.3389 9 H(1) Bbb -0.0055 -2.957 -1.055 -0.986 -0.3114 0.1366 0.9404 Bcc 0.0115 6.116 2.182 2.040 0.4722 0.8810 0.0283 Baa -0.0050 -2.654 -0.947 -0.885 -0.6084 0.7740 -0.1756 10 H(1) Bbb -0.0039 -2.068 -0.738 -0.690 -0.5662 -0.2682 0.7794 Bcc 0.0089 4.722 1.685 1.575 0.5562 0.5736 0.6013 Baa -0.0087 -1.172 -0.418 -0.391 0.0110 -0.0919 0.9957 11 C(13) Bbb -0.0064 -0.855 -0.305 -0.285 0.0764 0.9929 0.0908 Bcc 0.0151 2.027 0.723 0.676 0.9970 -0.0751 -0.0179 Baa -0.0039 -2.080 -0.742 -0.694 -0.1079 0.5024 0.8579 12 H(1) Bbb -0.0028 -1.500 -0.535 -0.500 0.1125 0.8636 -0.4915 Bcc 0.0067 3.580 1.278 1.194 0.9878 -0.0435 0.1497 Baa -0.0023 -1.208 -0.431 -0.403 0.1497 -0.4570 0.8768 13 H(1) Bbb -0.0022 -1.159 -0.414 -0.387 -0.3609 0.8003 0.4788 Bcc 0.0044 2.368 0.845 0.790 0.9205 0.3881 0.0451 Baa -0.0046 -2.444 -0.872 -0.815 -0.1860 0.9663 -0.1781 14 H(1) Bbb -0.0032 -1.720 -0.614 -0.574 0.2944 0.2277 0.9282 Bcc 0.0078 4.165 1.486 1.389 0.9374 0.1202 -0.3268 Baa -0.0077 -1.029 -0.367 -0.343 0.8895 0.3565 -0.2858 15 C(13) Bbb -0.0035 -0.472 -0.169 -0.158 0.2138 0.2281 0.9499 Bcc 0.0112 1.501 0.536 0.501 -0.4038 0.9060 -0.1267 Baa -0.0056 -2.995 -1.069 -0.999 0.7633 0.1417 -0.6303 16 H(1) Bbb -0.0031 -1.631 -0.582 -0.544 0.6123 0.1523 0.7758 Bcc 0.0087 4.626 1.651 1.543 -0.2059 0.9781 -0.0294 Baa -0.0038 -2.050 -0.732 -0.684 -0.4513 -0.3658 0.8139 17 H(1) Bbb -0.0029 -1.530 -0.546 -0.510 0.8735 0.0056 0.4868 Bcc 0.0067 3.580 1.277 1.194 -0.1826 0.9307 0.3170 Baa -0.0030 -1.580 -0.564 -0.527 -0.5189 -0.5991 0.6097 18 H(1) Bbb -0.0025 -1.337 -0.477 -0.446 0.6184 0.2293 0.7516 Bcc 0.0055 2.917 1.041 0.973 -0.5901 0.7671 0.2515 Baa -0.1747 12.639 4.510 4.216 -0.4267 -0.2392 0.8722 19 O(17) Bbb -0.1161 8.400 2.997 2.802 0.5369 0.7090 0.4572 Bcc 0.2908 -21.039 -7.507 -7.018 0.7278 -0.6633 0.1741 Baa -0.9331 67.518 24.092 22.522 0.3006 0.9138 -0.2732 20 O(17) Bbb -0.9190 66.495 23.727 22.180 -0.3357 0.3695 0.8665 Bcc 1.8521 -134.014 -47.819 -44.702 0.8927 -0.1687 0.4178 Baa -0.3917 28.341 10.113 9.454 -0.2804 0.9522 -0.1211 21 O(17) Bbb -0.3735 27.029 9.645 9.016 0.8531 0.3050 0.4233 Bcc 0.7652 -55.370 -19.758 -18.470 -0.4400 -0.0154 0.8978 Baa -0.1471 10.642 3.797 3.550 0.6386 0.6994 -0.3209 22 O(17) Bbb -0.0776 5.616 2.004 1.873 0.7215 -0.3993 0.5657 Bcc 0.2247 -16.258 -5.801 -5.423 -0.2675 0.5928 0.7596 Baa -0.0130 -6.912 -2.466 -2.306 -0.5490 0.4271 0.7185 23 H(1) Bbb 0.0030 1.597 0.570 0.533 0.6718 0.7369 0.0752 Bcc 0.0100 5.316 1.897 1.773 0.4973 -0.5240 0.6915 --------------------------------------------------------------------------------- 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 ----1836.6071 -0.0008 -0.0007 0.0007 0.1615 7.5301 Low frequencies --- 7.9168 60.4589 111.0847 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 11.4561381 10.6354387 9.4579963 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 -- -1836.6070 60.4351 111.0792 Red. masses -- 1.1143 2.3538 3.3959 Frc consts -- 2.2146 0.0051 0.0247 IR Inten -- 404.6203 0.2401 2.1501 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.09 0.01 0.03 0.07 0.17 0.05 2 1 0.00 0.00 0.00 0.13 0.02 -0.01 0.15 0.18 -0.02 3 1 0.00 0.00 0.00 0.10 0.02 0.03 0.03 0.17 0.10 4 1 0.00 0.00 0.01 0.09 0.01 0.09 0.08 0.22 0.10 5 6 0.00 0.01 0.01 0.01 0.00 -0.01 0.01 0.04 0.00 6 6 -0.01 -0.01 -0.06 0.00 0.01 -0.07 0.00 0.00 0.01 7 1 0.74 0.09 0.66 -0.07 0.00 -0.06 -0.04 -0.01 0.00 8 6 0.00 0.00 0.01 -0.03 0.04 -0.10 0.00 -0.04 0.16 9 1 0.00 0.00 0.00 0.05 -0.06 -0.33 -0.01 0.06 0.35 10 1 0.00 -0.01 0.00 -0.20 0.27 -0.14 0.01 -0.25 0.20 11 6 0.00 0.00 0.00 0.05 -0.05 0.24 0.00 0.07 0.04 12 1 0.00 0.00 0.00 0.00 0.10 0.52 -0.04 -0.09 -0.21 13 1 0.00 0.00 0.00 0.01 0.01 0.14 0.01 0.01 0.28 14 1 0.00 0.00 0.00 0.22 -0.35 0.30 0.02 0.38 -0.02 15 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.01 0.01 -0.15 16 1 0.01 0.00 0.00 -0.10 -0.02 -0.04 0.10 -0.07 -0.13 17 1 0.00 0.00 0.00 0.06 0.00 -0.06 -0.07 0.08 -0.15 18 1 0.00 0.01 0.00 -0.01 0.01 0.08 0.00 -0.02 -0.26 19 8 0.02 0.00 -0.02 -0.04 -0.01 0.04 -0.02 -0.04 0.10 20 8 -0.06 0.00 0.00 -0.10 -0.02 0.00 -0.06 -0.12 0.06 21 8 0.00 -0.01 0.02 0.03 0.01 -0.09 -0.05 -0.03 -0.03 22 8 0.00 0.00 0.00 0.02 0.01 -0.05 0.04 -0.03 -0.23 23 1 0.01 -0.02 0.00 -0.01 0.00 0.00 -0.07 -0.02 0.03 4 5 6 A A A Frequencies -- 144.1690 186.0273 215.1922 Red. masses -- 3.9248 1.0890 2.4466 Frc consts -- 0.0481 0.0222 0.0668 IR Inten -- 1.5292 0.1582 0.2197 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.02 0.00 0.02 0.00 0.00 -0.09 0.02 -0.02 2 1 -0.22 0.07 0.04 0.44 -0.41 0.02 -0.19 0.07 0.02 3 1 -0.06 0.03 0.02 -0.44 -0.10 -0.21 -0.08 0.03 0.02 4 1 -0.14 -0.06 -0.09 0.16 0.50 0.23 -0.11 -0.02 -0.15 5 6 -0.04 0.04 0.03 -0.01 -0.01 -0.01 0.02 -0.01 0.01 6 6 -0.02 0.04 0.09 -0.01 -0.01 0.00 0.00 -0.09 0.01 7 1 0.00 -0.04 0.08 -0.01 -0.02 -0.01 -0.02 -0.12 0.02 8 6 0.01 0.03 -0.07 -0.02 0.00 -0.01 -0.06 -0.01 -0.04 9 1 0.05 -0.04 -0.21 -0.03 -0.01 -0.03 -0.15 -0.07 -0.10 10 1 0.08 0.20 -0.11 -0.03 0.03 -0.02 -0.09 0.08 -0.06 11 6 -0.06 -0.18 -0.06 -0.02 0.01 0.00 0.02 0.19 -0.01 12 1 -0.04 -0.03 0.20 0.01 0.04 0.03 0.27 0.38 0.18 13 1 0.00 -0.17 -0.40 -0.03 0.03 -0.04 -0.15 0.41 -0.23 14 1 -0.20 -0.53 0.02 -0.02 -0.03 0.01 0.02 -0.06 0.05 15 6 -0.03 0.04 0.02 0.01 0.00 0.00 0.19 0.03 0.04 16 1 -0.07 0.01 0.00 0.12 0.04 0.05 0.18 0.00 0.03 17 1 0.03 0.03 -0.01 -0.08 -0.02 0.08 0.30 -0.05 0.03 18 1 -0.02 0.07 0.07 0.01 -0.02 -0.12 0.23 0.17 0.09 19 8 0.00 0.02 0.02 -0.01 0.00 -0.02 -0.05 0.06 0.01 20 8 0.05 -0.02 0.05 0.00 0.01 -0.01 -0.02 -0.05 0.02 21 8 -0.05 0.07 0.16 -0.01 0.00 0.04 -0.01 -0.08 0.03 22 8 0.22 -0.01 -0.23 0.03 -0.02 0.00 -0.01 -0.07 -0.03 23 1 0.07 -0.07 0.05 0.03 -0.03 -0.01 -0.03 -0.06 0.04 7 8 9 A A A Frequencies -- 225.1137 238.6614 263.2274 Red. masses -- 1.4578 3.8797 3.8429 Frc consts -- 0.0435 0.1302 0.1569 IR Inten -- 0.9708 2.4715 2.1980 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 -0.03 -0.16 0.07 -0.01 0.19 0.04 0.04 2 1 -0.05 -0.04 0.00 -0.26 0.12 0.02 0.17 0.26 -0.11 3 1 -0.04 -0.03 -0.05 -0.19 0.08 0.06 0.44 0.10 0.18 4 1 -0.03 -0.03 -0.05 -0.18 0.07 -0.17 0.15 -0.15 0.14 5 6 -0.01 0.01 -0.02 -0.03 -0.03 0.02 0.01 -0.02 -0.04 6 6 -0.01 -0.01 -0.03 -0.01 -0.02 -0.01 -0.02 -0.10 0.01 7 1 -0.06 -0.07 -0.03 -0.11 0.10 -0.05 -0.02 -0.08 -0.04 8 6 -0.01 0.00 -0.07 0.01 -0.04 0.05 -0.07 -0.05 -0.02 9 1 0.02 -0.01 -0.11 0.04 0.01 0.12 -0.14 -0.09 -0.06 10 1 -0.05 0.04 -0.07 0.01 -0.13 0.07 -0.09 0.01 -0.03 11 6 0.02 -0.01 0.02 -0.01 -0.06 0.01 -0.03 0.05 0.00 12 1 -0.24 -0.28 -0.29 0.01 -0.04 0.02 0.03 0.08 0.01 13 1 0.10 -0.19 0.53 0.00 -0.06 -0.05 -0.09 0.11 0.02 14 1 0.23 0.46 -0.09 -0.06 -0.09 0.02 0.01 0.06 0.00 15 6 0.05 0.03 0.04 0.06 -0.04 -0.10 -0.05 -0.04 -0.10 16 1 -0.03 0.03 0.01 0.40 -0.04 0.02 -0.30 -0.14 -0.21 17 1 0.18 -0.03 0.01 -0.21 -0.01 0.07 0.11 0.03 -0.28 18 1 0.07 0.11 0.16 0.04 -0.06 -0.49 -0.05 -0.05 0.14 19 8 -0.05 0.04 -0.01 -0.03 -0.03 0.05 0.00 0.01 -0.06 20 8 -0.05 -0.03 -0.01 -0.15 0.22 0.00 0.00 0.25 -0.04 21 8 0.00 0.03 0.06 0.15 -0.01 -0.10 -0.09 -0.05 0.18 22 8 0.08 -0.02 0.02 0.16 -0.08 0.10 0.05 -0.13 0.01 23 1 0.05 -0.07 0.05 0.17 -0.15 0.01 0.01 -0.17 0.06 10 11 12 A A A Frequencies -- 288.2447 295.1411 327.5609 Red. masses -- 1.4293 2.0144 3.0741 Frc consts -- 0.0700 0.1034 0.1943 IR Inten -- 1.0511 0.8983 1.1885 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.01 0.13 -0.04 -0.03 -0.02 -0.08 -0.08 2 1 0.09 -0.06 -0.02 0.05 0.10 -0.08 -0.04 -0.17 0.01 3 1 -0.07 -0.01 -0.06 0.38 -0.01 0.00 -0.04 -0.11 -0.19 4 1 0.03 0.10 0.05 0.08 -0.27 0.03 -0.03 -0.09 -0.08 5 6 -0.02 0.01 -0.02 0.00 0.02 -0.06 -0.02 0.04 -0.04 6 6 -0.02 0.02 -0.01 -0.03 0.01 -0.05 0.04 0.01 -0.05 7 1 -0.01 0.04 -0.02 -0.04 -0.04 -0.06 -0.12 -0.04 -0.10 8 6 -0.02 -0.01 0.10 -0.05 -0.01 0.07 0.16 -0.10 0.05 9 1 0.01 0.05 0.21 -0.02 0.06 0.18 0.18 0.02 0.26 10 1 0.00 -0.16 0.13 -0.06 -0.15 0.10 0.18 -0.32 0.10 11 6 -0.07 -0.03 0.01 -0.09 -0.03 0.01 0.23 0.04 -0.01 12 1 0.00 0.01 0.04 -0.04 0.02 0.08 0.45 0.18 0.11 13 1 -0.05 -0.01 -0.15 -0.08 -0.01 -0.13 0.09 0.22 -0.17 14 1 -0.19 -0.12 0.03 -0.19 -0.14 0.04 0.21 -0.12 0.03 15 6 0.02 0.02 0.00 0.06 0.06 0.05 -0.11 0.03 -0.02 16 1 -0.39 -0.12 -0.18 0.39 0.23 0.21 -0.19 0.05 -0.04 17 1 0.45 0.00 -0.29 -0.22 -0.03 0.32 -0.09 0.06 -0.06 18 1 0.08 0.19 0.48 0.03 0.01 -0.30 -0.12 -0.03 0.06 19 8 -0.02 0.02 -0.02 -0.05 0.06 -0.04 -0.06 0.03 0.02 20 8 -0.01 -0.03 -0.02 -0.03 -0.08 -0.05 -0.15 -0.02 -0.02 21 8 0.04 0.02 -0.06 -0.02 0.05 0.02 -0.06 0.05 0.10 22 8 0.06 -0.01 0.05 0.06 -0.01 0.04 0.03 0.01 0.01 23 1 0.07 -0.05 -0.03 0.04 -0.08 0.02 -0.01 -0.02 0.06 13 14 15 A A A Frequencies -- 339.4947 404.1781 451.5752 Red. masses -- 3.3927 3.0815 5.4551 Frc consts -- 0.2304 0.2966 0.6554 IR Inten -- 0.7675 3.4078 6.8975 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.19 0.01 -0.01 0.15 0.00 0.01 -0.06 -0.16 2 1 0.01 0.25 -0.07 0.03 0.32 -0.16 -0.12 -0.24 0.07 3 1 -0.10 0.21 0.12 -0.09 0.21 0.28 -0.01 -0.11 -0.41 4 1 -0.01 0.27 -0.01 0.01 0.27 -0.06 -0.01 -0.11 -0.28 5 6 -0.02 0.06 -0.02 -0.01 -0.10 -0.06 0.10 0.13 -0.04 6 6 -0.01 -0.04 -0.03 0.01 0.01 -0.06 -0.02 0.08 -0.07 7 1 0.06 -0.03 0.02 -0.05 0.01 -0.13 -0.01 0.14 -0.12 8 6 0.00 -0.07 -0.03 0.01 -0.01 0.02 -0.03 0.05 -0.01 9 1 -0.03 -0.07 -0.02 0.05 0.04 0.10 -0.03 0.04 -0.04 10 1 -0.02 -0.07 -0.03 0.01 -0.11 0.04 -0.07 0.07 -0.01 11 6 0.05 0.01 0.00 0.01 0.00 0.00 -0.07 0.02 0.01 12 1 0.09 0.03 0.01 0.04 0.02 0.02 -0.12 0.01 0.03 13 1 -0.01 0.06 0.04 0.00 0.02 -0.04 -0.02 -0.02 -0.02 14 1 0.11 0.01 0.00 -0.01 -0.03 0.01 -0.10 -0.01 0.01 15 6 -0.20 0.10 0.15 0.06 -0.07 0.17 0.03 0.18 0.00 16 1 -0.25 0.34 0.19 0.05 0.17 0.22 -0.03 0.29 0.01 17 1 -0.32 0.07 0.26 0.17 -0.33 0.32 0.09 0.10 0.04 18 1 -0.24 -0.11 0.20 0.09 0.05 0.30 0.04 0.20 0.12 19 8 0.01 0.07 -0.04 0.05 -0.21 -0.04 0.26 -0.18 0.18 20 8 0.10 -0.05 -0.01 -0.07 0.03 -0.10 -0.04 0.05 0.06 21 8 0.03 -0.08 -0.09 -0.05 0.06 0.06 -0.18 0.02 -0.05 22 8 0.06 -0.16 0.05 -0.01 0.08 -0.03 -0.02 -0.19 0.04 23 1 0.04 -0.22 0.05 -0.08 0.10 0.13 -0.07 -0.30 0.01 16 17 18 A A A Frequencies -- 496.8756 545.9107 592.4294 Red. masses -- 2.8627 1.2138 3.0421 Frc consts -- 0.4164 0.2131 0.6291 IR Inten -- 2.5243 44.7990 7.0650 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 -0.14 0.01 0.03 -0.03 0.02 0.00 -0.03 2 1 -0.10 -0.04 -0.01 0.00 0.05 -0.04 0.06 0.04 -0.09 3 1 -0.15 0.00 -0.12 0.03 0.03 -0.06 0.01 0.02 0.05 4 1 0.02 0.11 -0.36 0.01 0.02 -0.05 0.02 0.03 0.01 5 6 0.17 0.00 -0.04 0.02 0.00 -0.01 0.00 -0.03 -0.03 6 6 0.12 -0.10 -0.03 0.03 -0.02 0.06 0.06 0.08 0.10 7 1 -0.02 -0.18 -0.09 -0.02 0.02 0.00 -0.02 0.10 0.02 8 6 -0.06 0.00 0.03 0.01 0.03 0.02 0.14 0.25 0.10 9 1 -0.13 -0.02 0.02 -0.02 -0.02 -0.06 0.12 0.14 -0.12 10 1 -0.12 -0.01 0.03 0.03 0.12 0.00 0.20 0.49 0.04 11 6 -0.11 -0.01 0.02 -0.01 0.00 0.00 0.03 0.01 -0.01 12 1 -0.16 -0.04 0.00 -0.03 -0.02 -0.02 -0.16 -0.08 -0.05 13 1 -0.04 -0.08 -0.02 0.03 -0.03 -0.01 0.29 -0.21 -0.15 14 1 -0.19 -0.02 0.02 -0.05 0.01 0.00 -0.21 -0.01 0.00 15 6 -0.06 -0.02 0.02 -0.01 0.01 0.01 0.00 -0.05 0.01 16 1 -0.24 0.10 -0.01 -0.04 0.07 0.01 0.00 -0.03 0.02 17 1 -0.18 0.10 0.00 -0.03 0.00 0.03 0.00 -0.07 0.03 18 1 -0.12 -0.34 0.13 -0.02 -0.04 0.05 0.00 -0.06 0.02 19 8 0.04 0.08 0.05 0.00 -0.01 0.02 -0.06 0.03 -0.05 20 8 -0.08 0.00 0.01 -0.05 -0.02 -0.02 -0.08 -0.02 -0.06 21 8 0.11 -0.07 0.08 0.02 -0.03 0.04 -0.02 -0.07 -0.01 22 8 -0.02 0.09 -0.03 -0.02 0.00 0.00 -0.04 -0.15 0.00 23 1 -0.15 0.23 0.41 0.39 0.01 -0.88 -0.23 -0.14 0.41 19 20 21 A A A Frequencies -- 601.8313 650.1755 750.5998 Red. masses -- 3.3593 5.4370 2.2861 Frc consts -- 0.7169 1.3542 0.7588 IR Inten -- 12.4047 15.8428 6.2299 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.10 0.08 0.05 -0.27 0.04 0.02 -0.09 2 1 -0.20 0.04 0.20 0.09 0.12 -0.33 0.04 0.01 -0.09 3 1 -0.23 0.01 0.19 0.04 0.07 -0.18 0.04 0.02 -0.09 4 1 -0.02 0.15 -0.23 0.09 0.10 -0.31 0.05 0.02 -0.11 5 6 0.18 -0.04 0.10 -0.02 -0.10 -0.12 0.04 0.01 0.01 6 6 0.00 0.06 -0.14 -0.03 0.04 -0.06 -0.12 0.05 0.18 7 1 0.00 0.06 -0.14 0.12 0.00 0.18 0.03 0.14 0.10 8 6 0.00 0.03 -0.02 0.02 0.04 -0.01 -0.02 -0.13 0.06 9 1 0.04 0.12 0.13 0.07 0.11 0.10 0.03 -0.35 -0.39 10 1 -0.05 -0.16 0.03 0.02 -0.11 0.02 -0.01 0.42 -0.06 11 6 -0.02 0.01 0.01 0.03 0.00 -0.01 0.02 -0.03 0.00 12 1 -0.07 0.02 0.06 -0.01 0.01 0.03 0.37 -0.03 -0.20 13 1 0.01 -0.02 -0.02 0.04 -0.02 -0.01 -0.21 0.20 0.01 14 1 -0.01 -0.05 0.02 0.05 -0.04 0.00 -0.05 0.20 -0.05 15 6 0.03 -0.19 0.03 0.02 -0.19 0.02 0.02 -0.07 0.02 16 1 -0.05 -0.34 -0.03 0.01 0.02 0.08 -0.02 -0.08 0.01 17 1 -0.10 0.07 -0.11 0.06 -0.38 0.16 -0.03 -0.01 0.01 18 1 -0.02 -0.43 -0.03 0.03 -0.15 0.13 -0.01 -0.19 0.02 19 8 0.05 0.14 0.01 -0.19 0.03 0.07 0.04 0.04 0.01 20 8 0.00 -0.04 -0.06 0.14 0.07 0.33 -0.04 -0.02 -0.05 21 8 -0.16 0.10 -0.02 -0.06 0.06 -0.05 -0.04 0.04 -0.07 22 8 0.02 -0.06 0.03 0.00 -0.01 0.01 0.05 0.04 0.02 23 1 0.09 -0.22 -0.28 0.04 -0.13 -0.19 -0.05 -0.04 0.14 22 23 24 A A A Frequencies -- 812.3101 860.9274 953.1773 Red. masses -- 1.6245 3.3740 2.8563 Frc consts -- 0.6316 1.4734 1.5290 IR Inten -- 7.6455 5.6782 39.0827 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 -0.06 0.09 0.02 0.04 0.03 0.09 -0.03 2 1 0.05 0.01 -0.07 -0.29 -0.13 0.42 -0.08 -0.16 0.24 3 1 0.05 0.02 -0.08 -0.18 -0.04 -0.10 0.13 0.02 -0.44 4 1 0.02 0.00 -0.03 0.05 0.05 -0.48 -0.03 -0.13 -0.04 5 6 0.01 0.01 0.02 0.20 0.02 0.09 -0.03 0.13 0.08 6 6 -0.08 0.05 0.15 -0.05 0.02 0.05 0.00 0.09 -0.06 7 1 0.00 0.06 0.09 0.04 0.02 0.09 -0.05 0.02 -0.05 8 6 -0.03 0.02 -0.09 0.00 0.00 0.00 0.01 -0.03 -0.03 9 1 -0.12 0.23 0.35 0.01 0.01 0.01 0.31 0.05 -0.04 10 1 0.33 -0.39 -0.01 0.05 0.01 0.00 -0.15 -0.08 -0.01 11 6 -0.01 0.00 -0.04 0.01 0.00 0.00 -0.05 -0.03 0.04 12 1 -0.23 0.12 0.29 0.02 0.01 0.01 0.26 -0.02 -0.13 13 1 -0.05 0.00 0.23 -0.02 0.02 0.02 -0.26 0.18 -0.01 14 1 0.45 -0.20 0.00 0.04 0.00 -0.01 -0.13 0.18 0.00 15 6 0.02 -0.03 0.02 0.04 0.12 0.00 -0.03 -0.11 0.05 16 1 -0.01 -0.07 0.00 -0.13 0.16 -0.06 0.13 -0.31 0.06 17 1 -0.01 0.01 -0.01 -0.14 0.35 -0.07 0.09 -0.14 0.00 18 1 0.01 -0.08 0.02 -0.02 -0.22 0.05 0.01 0.10 -0.06 19 8 0.03 0.01 0.00 -0.22 -0.18 -0.12 -0.02 -0.03 -0.03 20 8 -0.03 -0.01 -0.04 0.04 0.03 0.01 0.01 0.00 -0.02 21 8 0.03 -0.02 0.00 -0.02 0.00 -0.01 0.16 0.08 0.09 22 8 -0.01 -0.02 -0.01 0.02 0.01 0.01 -0.11 -0.13 -0.05 23 1 -0.03 0.02 0.06 -0.01 -0.02 0.01 -0.03 0.09 0.02 25 26 27 A A A Frequencies -- 956.0422 972.5441 993.5330 Red. masses -- 1.4328 2.0957 2.8163 Frc consts -- 0.7716 1.1679 1.6379 IR Inten -- 2.6200 6.0286 7.3664 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.05 0.10 -0.02 -0.10 0.05 0.01 0.04 -0.02 2 1 -0.09 -0.21 0.34 0.02 0.16 -0.17 -0.02 -0.05 0.07 3 1 0.08 -0.02 -0.26 -0.17 -0.02 0.46 0.05 0.01 -0.15 4 1 -0.09 -0.21 0.16 0.04 0.17 -0.05 -0.01 -0.05 0.01 5 6 0.02 0.04 -0.08 0.05 -0.11 -0.07 -0.03 0.06 0.04 6 6 0.01 0.00 0.02 0.03 0.08 0.02 0.17 -0.01 -0.02 7 1 0.04 0.00 0.02 0.02 0.09 -0.02 -0.03 0.10 -0.02 8 6 0.01 -0.01 0.00 0.05 -0.03 -0.02 0.17 -0.07 -0.02 9 1 -0.02 -0.01 0.00 0.23 0.00 -0.05 0.09 -0.13 -0.11 10 1 0.07 0.01 -0.01 0.22 0.01 -0.04 0.50 0.08 -0.07 11 6 -0.01 0.00 0.00 -0.11 -0.04 0.01 -0.20 0.05 0.02 12 1 -0.02 0.02 0.03 0.18 0.07 0.02 -0.20 0.15 0.20 13 1 -0.03 0.01 0.04 -0.42 0.26 0.18 -0.35 0.15 0.24 14 1 0.04 -0.01 0.00 0.11 0.12 -0.02 0.08 0.01 0.03 15 6 0.03 -0.07 -0.10 0.01 0.07 -0.06 -0.06 -0.04 0.04 16 1 -0.10 0.52 0.00 -0.08 0.32 -0.04 0.14 -0.26 0.05 17 1 -0.01 -0.42 0.24 -0.04 0.01 0.03 0.10 -0.08 -0.03 18 1 0.02 -0.19 0.27 -0.01 -0.03 0.07 0.00 0.25 -0.11 19 8 -0.01 0.02 0.02 0.01 0.03 -0.03 -0.03 -0.02 -0.04 20 8 0.01 0.00 -0.01 -0.03 -0.01 0.06 -0.01 0.00 0.01 21 8 -0.01 0.00 -0.01 0.06 0.07 0.03 -0.10 -0.08 -0.04 22 8 0.01 0.01 0.00 -0.06 -0.07 -0.02 0.07 0.07 0.04 23 1 -0.01 -0.01 0.03 -0.02 -0.03 -0.04 0.02 -0.05 0.02 28 29 30 A A A Frequencies -- 1011.5231 1034.3799 1084.5304 Red. masses -- 2.4848 2.2032 2.0587 Frc consts -- 1.4979 1.3889 1.4267 IR Inten -- 8.9766 7.0599 2.6536 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.03 0.02 -0.09 0.00 -0.05 0.00 0.00 0.00 2 1 -0.21 0.05 0.17 0.22 0.01 -0.28 0.00 -0.01 0.00 3 1 -0.28 -0.05 0.14 0.22 0.04 -0.06 0.01 0.00 -0.01 4 1 0.10 0.15 -0.52 -0.08 -0.10 0.41 -0.01 -0.01 0.01 5 6 -0.03 -0.05 -0.03 -0.01 -0.02 0.00 -0.01 0.00 0.00 6 6 -0.01 0.01 0.01 0.02 -0.01 -0.03 0.10 -0.04 0.00 7 1 0.15 -0.01 0.10 0.08 0.04 0.08 0.05 0.14 0.01 8 6 0.00 0.01 0.00 0.06 0.00 -0.03 -0.01 -0.11 0.09 9 1 0.03 0.02 0.00 0.16 0.04 -0.01 -0.55 -0.37 -0.14 10 1 0.01 0.00 0.00 0.03 -0.05 -0.02 0.13 0.21 0.01 11 6 0.00 -0.01 0.00 -0.05 0.00 0.03 0.01 0.06 -0.06 12 1 0.03 0.01 0.00 0.04 0.01 -0.02 -0.38 0.07 0.19 13 1 -0.04 0.03 0.02 -0.11 0.07 0.01 0.21 -0.18 0.11 14 1 0.03 0.01 -0.01 -0.08 0.07 0.01 0.18 -0.24 0.00 15 6 -0.09 0.01 -0.03 0.10 0.03 0.03 0.01 0.00 0.01 16 1 0.16 0.00 0.05 -0.21 0.03 -0.08 -0.01 -0.03 0.00 17 1 0.18 -0.29 0.05 -0.20 0.37 -0.07 -0.01 0.04 -0.01 18 1 0.00 0.47 -0.08 -0.01 -0.48 0.06 0.00 0.01 -0.02 19 8 -0.08 0.02 0.19 -0.10 -0.04 0.15 -0.04 -0.01 0.01 20 8 0.09 0.02 -0.17 0.08 0.02 -0.12 0.01 0.00 -0.02 21 8 0.01 -0.02 0.01 -0.01 0.01 0.01 0.04 0.17 -0.01 22 8 0.00 0.00 0.00 0.00 -0.01 0.00 -0.06 -0.07 -0.02 23 1 0.00 0.02 0.03 -0.01 0.01 0.02 -0.06 -0.03 0.01 31 32 33 A A A Frequencies -- 1103.9820 1160.2957 1194.0438 Red. masses -- 2.0609 2.0878 1.9771 Frc consts -- 1.4799 1.6560 1.6608 IR Inten -- 1.0740 15.3001 24.6731 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.00 -0.07 -0.04 -0.05 0.07 0.00 0.04 2 1 0.00 -0.04 0.05 0.18 0.06 -0.29 -0.17 0.03 0.18 3 1 0.04 0.01 -0.09 0.15 0.03 0.16 -0.20 -0.04 0.00 4 1 -0.03 -0.06 0.06 -0.02 0.07 0.25 0.05 0.02 -0.25 5 6 -0.01 0.00 -0.01 0.14 0.04 0.09 -0.16 0.00 -0.09 6 6 0.06 0.01 -0.09 0.12 0.12 0.03 0.06 0.13 -0.02 7 1 -0.01 0.10 -0.08 -0.03 0.52 0.01 -0.06 0.69 -0.02 8 6 -0.13 0.11 0.13 -0.08 -0.04 -0.04 -0.03 -0.06 -0.03 9 1 -0.10 0.03 -0.03 -0.20 -0.02 0.05 -0.07 -0.06 -0.01 10 1 0.10 0.28 0.08 -0.33 -0.15 0.00 -0.16 -0.07 -0.02 11 6 0.03 -0.14 -0.11 0.04 -0.02 0.00 0.01 0.02 0.00 12 1 0.34 0.08 0.09 0.04 -0.05 -0.06 -0.09 -0.02 -0.02 13 1 -0.35 0.19 0.25 0.03 -0.01 -0.05 0.07 -0.03 -0.03 14 1 0.60 -0.02 -0.15 -0.05 0.00 0.00 -0.07 -0.04 0.02 15 6 0.01 0.00 0.03 -0.06 -0.02 -0.05 0.08 -0.01 0.03 16 1 0.00 -0.10 0.00 0.13 0.15 0.05 -0.17 -0.06 -0.07 17 1 -0.01 0.09 -0.04 0.11 -0.28 0.07 -0.13 0.21 -0.02 18 1 0.00 -0.01 -0.04 0.01 0.25 0.06 0.01 -0.31 -0.02 19 8 -0.01 0.00 0.01 -0.06 -0.02 -0.01 0.02 0.01 0.00 20 8 0.01 0.00 0.00 0.01 -0.01 -0.02 0.00 -0.02 0.02 21 8 -0.01 -0.04 0.01 -0.02 -0.05 0.01 0.00 -0.09 0.04 22 8 0.01 0.01 0.01 0.02 0.00 0.01 0.01 0.01 0.00 23 1 0.01 0.01 0.00 0.01 0.01 0.02 0.03 0.06 0.04 34 35 36 A A A Frequencies -- 1209.1027 1241.4800 1255.7961 Red. masses -- 2.6008 2.3330 2.7542 Frc consts -- 2.2402 2.1186 2.5591 IR Inten -- 55.0082 7.2533 25.1270 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.07 0.03 -0.02 -0.09 0.05 0.07 -0.08 -0.04 2 1 -0.04 -0.15 0.23 -0.09 0.12 -0.05 -0.09 0.24 -0.18 3 1 0.01 0.01 -0.21 -0.12 -0.03 0.36 -0.16 -0.05 0.18 4 1 -0.06 -0.19 0.05 0.03 0.15 0.11 0.13 0.27 -0.26 5 6 -0.01 -0.12 -0.09 0.03 0.22 -0.18 -0.16 0.17 0.17 6 6 0.20 -0.04 0.15 0.05 0.10 0.05 0.10 -0.14 0.02 7 1 0.10 -0.13 0.15 0.10 -0.69 0.08 -0.09 -0.01 0.08 8 6 -0.05 0.05 -0.10 -0.02 -0.02 0.01 -0.01 0.08 -0.03 9 1 -0.32 0.11 0.17 -0.10 -0.04 0.00 -0.24 0.08 0.09 10 1 -0.17 -0.32 -0.01 -0.18 -0.02 0.02 0.15 -0.09 0.00 11 6 0.02 -0.07 0.06 0.00 -0.01 -0.02 0.00 -0.06 0.04 12 1 0.29 -0.11 -0.16 -0.02 0.01 0.03 0.23 -0.05 -0.08 13 1 -0.13 0.11 -0.12 -0.02 0.00 0.03 -0.12 0.09 -0.06 14 1 -0.16 0.19 0.00 0.04 -0.03 -0.01 -0.04 0.15 -0.01 15 6 -0.01 0.04 0.05 0.02 -0.06 0.06 0.07 -0.04 -0.08 16 1 -0.02 -0.16 0.00 0.03 -0.31 0.00 -0.12 0.24 -0.06 17 1 0.00 0.19 -0.10 0.04 -0.02 -0.01 -0.18 -0.17 0.21 18 1 0.00 0.13 -0.14 -0.01 -0.18 -0.06 0.03 -0.23 0.26 19 8 0.00 0.01 -0.01 -0.03 -0.04 0.01 0.01 -0.02 -0.02 20 8 -0.02 0.00 0.00 0.00 0.02 0.00 0.00 -0.01 -0.02 21 8 -0.05 0.09 -0.06 0.00 -0.02 -0.02 -0.03 0.06 -0.03 22 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 23 1 -0.09 -0.18 0.00 0.03 0.00 -0.05 -0.02 -0.01 0.01 37 38 39 A A A Frequencies -- 1300.6573 1335.4951 1390.0114 Red. masses -- 1.4428 1.7146 1.6232 Frc consts -- 1.4381 1.8017 1.8479 IR Inten -- 9.5268 1.1760 12.7940 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 0.02 0.00 0.02 0.00 0.01 0.00 -0.01 2 1 -0.01 -0.01 0.02 0.09 0.00 -0.06 -0.02 0.01 0.01 3 1 -0.01 0.00 0.10 0.06 0.00 -0.14 -0.03 0.00 0.00 4 1 -0.01 0.01 0.09 -0.02 -0.02 -0.12 0.00 -0.01 0.01 5 6 0.06 0.06 -0.09 -0.04 -0.08 0.08 -0.02 -0.01 0.02 6 6 -0.05 -0.06 -0.04 0.01 0.18 -0.07 0.11 0.01 0.03 7 1 0.01 0.39 -0.08 0.02 -0.59 -0.02 0.01 -0.12 0.05 8 6 -0.06 0.02 -0.03 -0.04 -0.04 -0.01 -0.18 -0.05 0.01 9 1 -0.23 0.02 0.06 -0.45 -0.11 0.06 0.78 0.12 -0.13 10 1 0.74 0.05 -0.07 0.47 0.11 -0.06 0.37 0.00 -0.03 11 6 0.03 -0.01 0.08 0.03 -0.01 0.05 0.02 0.06 0.00 12 1 0.13 -0.11 -0.15 0.02 -0.09 -0.09 -0.06 -0.05 -0.13 13 1 0.05 0.02 -0.16 0.00 0.04 -0.08 0.19 -0.11 -0.03 14 1 -0.18 0.11 0.05 -0.15 0.05 0.04 0.04 -0.20 0.05 15 6 -0.02 -0.01 0.03 0.02 0.00 -0.02 0.00 0.02 -0.01 16 1 0.05 -0.14 0.02 -0.06 0.12 -0.02 0.04 -0.03 0.00 17 1 0.09 -0.02 -0.04 -0.10 0.04 0.03 0.03 -0.05 0.03 18 1 -0.01 0.01 -0.09 0.03 0.05 0.06 -0.03 -0.11 0.04 19 8 -0.02 -0.01 0.01 0.01 0.01 0.00 0.00 0.00 0.00 20 8 0.01 0.00 0.01 0.00 0.01 -0.01 0.00 0.00 -0.01 21 8 0.02 0.01 0.01 0.01 -0.05 0.01 -0.02 0.02 -0.02 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.03 0.07 0.01 0.00 -0.04 -0.02 -0.04 -0.09 -0.02 40 41 42 A A A Frequencies -- 1413.1533 1427.1276 1430.5322 Red. masses -- 1.3073 1.2374 1.2331 Frc consts -- 1.5381 1.4848 1.4867 IR Inten -- 16.6618 1.8232 16.1127 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 -0.07 0.01 0.00 -0.02 0.05 0.01 -0.12 2 1 -0.15 -0.12 0.18 -0.05 -0.03 0.05 -0.41 -0.13 0.34 3 1 -0.09 0.06 0.21 -0.02 0.02 0.06 -0.16 0.09 0.37 4 1 0.02 -0.08 0.24 0.01 -0.01 0.07 0.07 -0.02 0.53 5 6 0.00 -0.04 0.03 0.00 -0.01 0.00 -0.01 -0.01 0.02 6 6 -0.01 0.02 -0.01 -0.01 0.02 0.00 0.00 0.01 -0.01 7 1 -0.01 -0.01 -0.01 0.00 -0.02 -0.01 -0.01 -0.04 0.00 8 6 0.01 0.00 0.00 0.03 0.00 -0.01 -0.01 0.00 0.00 9 1 -0.11 -0.02 0.02 -0.11 -0.03 0.02 0.02 0.00 0.01 10 1 -0.01 0.01 0.00 -0.04 0.00 0.00 0.04 0.02 -0.01 11 6 0.01 -0.01 0.00 -0.13 0.04 0.05 0.01 0.00 0.00 12 1 -0.04 0.00 0.03 0.48 0.02 -0.29 -0.05 -0.01 0.02 13 1 -0.05 0.05 0.02 0.35 -0.36 -0.25 -0.03 0.04 0.02 14 1 -0.06 0.03 -0.01 0.55 -0.09 0.04 -0.06 0.00 0.00 15 6 -0.02 0.13 -0.03 0.00 0.00 0.00 0.01 -0.06 0.00 16 1 0.11 -0.46 -0.12 -0.01 -0.03 -0.01 -0.05 0.24 0.05 17 1 0.17 -0.42 0.30 -0.02 -0.01 0.03 -0.14 0.22 -0.13 18 1 -0.12 -0.45 0.10 0.00 0.00 0.01 0.07 0.25 0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.01 -0.02 43 44 45 A A A Frequencies -- 1478.1873 1488.9360 1494.6317 Red. masses -- 1.0686 1.0515 1.0484 Frc consts -- 1.3757 1.3734 1.3799 IR Inten -- 3.1039 0.9365 1.1607 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 0.03 -0.01 0.02 -0.03 -0.03 0.00 2 1 0.16 -0.16 0.01 -0.22 0.38 -0.13 -0.22 -0.03 0.16 3 1 0.00 0.04 0.16 -0.26 -0.12 -0.33 0.49 0.02 -0.09 4 1 -0.04 -0.12 -0.12 0.03 -0.02 0.23 0.12 0.53 0.02 5 6 0.00 0.01 -0.02 0.00 -0.01 0.01 -0.01 -0.02 0.00 6 6 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 7 1 0.02 0.04 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 8 6 0.00 -0.05 -0.03 0.01 -0.03 -0.02 0.00 -0.02 -0.01 9 1 0.05 0.25 0.49 -0.04 0.14 0.31 0.01 0.10 0.20 10 1 -0.10 0.51 -0.13 -0.06 0.31 -0.08 -0.04 0.20 -0.05 11 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 12 1 -0.02 -0.05 -0.07 -0.01 -0.03 -0.05 0.01 -0.03 -0.06 13 1 -0.04 0.03 0.04 -0.02 0.02 -0.02 -0.02 0.01 0.05 14 1 -0.01 -0.10 0.02 0.02 -0.03 0.01 -0.02 -0.08 0.02 15 6 0.01 -0.01 -0.02 -0.03 0.01 0.00 0.01 0.01 0.03 16 1 0.01 -0.20 -0.06 0.26 0.16 0.14 -0.30 0.06 -0.08 17 1 -0.31 0.06 0.16 0.27 0.05 -0.24 0.14 -0.14 0.05 18 1 0.06 0.19 0.24 -0.07 -0.23 0.03 -0.02 -0.03 -0.36 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 23 1 0.01 0.01 -0.01 -0.03 -0.04 0.01 -0.04 -0.07 -0.01 46 47 48 A A A Frequencies -- 1504.5311 1506.5979 1513.4987 Red. masses -- 1.0399 1.0593 1.0546 Frc consts -- 1.3868 1.4167 1.4234 IR Inten -- 7.5029 4.6850 8.5328 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 -0.01 0.03 -0.02 0.00 0.00 0.00 2 1 -0.05 0.09 -0.03 0.28 -0.34 0.05 -0.01 -0.03 0.02 3 1 -0.07 -0.03 -0.08 -0.01 0.10 0.37 0.05 0.01 0.01 4 1 0.00 -0.01 0.06 -0.07 -0.22 -0.23 0.01 0.04 -0.01 5 6 0.01 0.00 0.00 -0.03 0.02 0.02 -0.01 0.00 0.00 6 6 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.01 0.00 7 1 0.00 0.01 0.00 -0.02 -0.03 0.03 0.00 0.00 0.01 8 6 0.01 0.02 -0.01 0.00 0.00 -0.01 -0.03 -0.03 -0.02 9 1 -0.08 -0.02 -0.04 -0.04 0.05 0.11 0.05 0.05 0.10 10 1 0.04 -0.08 0.00 -0.02 0.09 -0.02 0.05 0.10 -0.05 11 6 0.00 0.03 -0.03 0.00 0.01 0.00 -0.02 -0.03 -0.03 12 1 0.40 0.08 -0.13 0.08 -0.01 -0.06 0.24 0.38 0.52 13 1 0.05 -0.17 0.63 -0.01 -0.02 0.12 0.28 -0.33 0.06 14 1 -0.38 -0.41 0.09 -0.06 -0.11 0.02 -0.19 0.49 -0.12 15 6 0.00 0.00 0.00 -0.02 -0.01 0.02 0.00 0.00 0.00 16 1 -0.01 -0.06 -0.02 0.04 0.31 0.11 0.05 0.01 0.02 17 1 -0.07 0.00 0.05 0.40 -0.02 -0.27 0.01 0.02 -0.03 18 1 0.01 0.05 0.04 -0.07 -0.26 -0.25 -0.01 -0.02 0.03 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.01 -0.02 0.00 0.03 0.05 -0.01 -0.01 -0.03 -0.01 49 50 51 A A A Frequencies -- 1519.7668 1572.9117 1763.1227 Red. masses -- 1.0503 1.1281 1.0418 Frc consts -- 1.4293 1.6444 1.9081 IR Inten -- 10.4156 55.7750 11.0648 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 -0.06 -0.16 0.15 -0.05 0.03 0.01 -0.01 0.00 0.01 3 1 0.39 0.05 0.05 0.06 -0.01 -0.07 0.00 0.00 -0.01 4 1 0.06 0.33 -0.10 0.02 0.07 0.02 0.00 0.00 0.01 5 6 -0.03 -0.01 -0.02 0.00 -0.02 0.00 0.02 -0.01 -0.02 6 6 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 -0.03 7 1 0.00 0.02 0.00 0.06 -0.06 -0.02 -0.67 0.00 0.73 8 6 0.01 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 9 1 -0.04 -0.04 -0.06 0.02 0.01 0.01 -0.02 -0.01 0.00 10 1 0.01 -0.07 0.02 0.00 0.01 -0.01 0.02 0.02 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.01 -0.03 -0.05 0.02 0.01 0.00 0.00 0.00 0.00 13 1 -0.02 0.02 0.02 0.01 -0.02 0.01 0.00 0.00 0.00 14 1 0.00 -0.06 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 15 6 -0.03 0.00 -0.03 0.00 0.01 0.00 0.00 0.00 0.00 16 1 0.53 -0.02 0.18 0.01 0.00 0.00 0.00 -0.02 0.00 17 1 -0.03 0.21 -0.20 0.00 0.01 0.00 -0.01 0.00 0.00 18 1 -0.03 -0.14 0.47 0.00 0.00 0.01 0.00 0.02 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 -0.01 21 8 0.00 0.00 0.00 -0.05 0.01 -0.02 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.02 -0.06 0.01 0.00 0.00 0.00 23 1 -0.02 -0.04 -0.01 0.42 0.87 0.17 0.02 0.05 0.00 52 53 54 A A A Frequencies -- 3031.7415 3061.2907 3064.5247 Red. masses -- 1.0703 1.0366 1.0359 Frc consts -- 5.7962 5.7237 5.7317 IR Inten -- 14.7959 24.9338 4.5708 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.03 2 1 -0.01 -0.01 -0.01 0.01 0.01 0.01 -0.23 -0.24 -0.31 3 1 0.00 0.00 0.00 0.00 -0.01 0.00 -0.04 0.34 -0.06 4 1 0.01 0.00 0.00 -0.02 0.00 0.00 0.46 -0.11 -0.02 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 -0.03 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.05 0.19 -0.12 -0.01 0.02 -0.01 0.00 -0.02 0.01 10 1 0.05 0.19 0.95 0.00 0.00 0.02 0.00 0.00 0.00 11 6 0.00 0.00 0.01 0.04 -0.01 -0.03 0.00 0.00 0.00 12 1 0.00 0.01 0.00 -0.12 0.38 -0.23 -0.01 0.02 -0.01 13 1 -0.02 -0.03 0.00 -0.39 -0.40 -0.09 -0.02 -0.02 0.00 14 1 0.00 -0.01 -0.07 0.03 0.14 0.66 0.00 0.01 0.03 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.03 0.00 16 1 0.00 0.00 0.00 -0.01 0.00 0.02 0.11 0.06 -0.30 17 1 -0.01 -0.01 -0.01 -0.01 -0.02 -0.02 0.20 0.23 0.27 18 1 0.01 0.00 0.00 0.02 0.00 0.00 -0.40 0.07 0.02 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3067.8918 3121.0956 3132.7489 Red. masses -- 1.0361 1.0913 1.1024 Frc consts -- 5.7454 6.2632 6.3746 IR Inten -- 15.5379 3.8539 24.7608 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 2 1 -0.20 -0.22 -0.27 0.01 0.01 0.01 -0.01 -0.01 -0.01 3 1 -0.04 0.31 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.41 -0.10 -0.02 0.02 -0.01 0.00 -0.02 0.01 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.02 -0.06 0.05 0.00 0.01 -0.01 9 1 -0.01 0.02 -0.01 -0.20 0.78 -0.42 0.03 -0.12 0.07 10 1 0.00 0.00 -0.02 -0.01 -0.05 -0.18 0.00 0.02 0.11 11 6 0.00 0.00 0.00 -0.01 0.01 -0.03 -0.04 -0.05 -0.06 12 1 0.00 -0.01 0.00 0.07 -0.24 0.14 0.01 -0.08 0.03 13 1 0.01 0.01 0.00 0.02 0.02 0.00 0.50 0.51 0.09 14 1 0.00 0.00 0.00 0.01 0.04 0.17 0.02 0.13 0.64 15 6 -0.01 0.04 0.00 0.01 0.00 0.00 0.00 0.00 0.00 16 1 -0.13 -0.08 0.35 0.00 0.00 0.00 0.00 0.00 -0.01 17 1 -0.21 -0.25 -0.30 -0.03 -0.04 -0.04 0.01 0.02 0.02 18 1 0.45 -0.08 -0.02 -0.11 0.02 0.01 0.04 -0.01 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3138.3725 3144.2658 3153.6390 Red. masses -- 1.1024 1.1020 1.1015 Frc consts -- 6.3971 6.4190 6.4544 IR Inten -- 0.8708 19.0807 14.6321 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.02 -0.03 -0.05 -0.01 -0.02 0.00 0.00 0.00 2 1 0.29 0.33 0.41 0.19 0.21 0.27 0.00 0.00 0.00 3 1 -0.02 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 4 1 0.55 -0.14 -0.04 0.36 -0.09 -0.03 0.01 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.01 0.00 0.00 0.00 0.00 0.01 -0.02 0.02 9 1 0.02 -0.07 0.04 -0.01 0.06 -0.03 -0.07 0.25 -0.13 10 1 0.00 0.01 0.02 0.00 0.00 -0.01 0.00 -0.02 -0.07 11 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.07 0.05 12 1 -0.01 0.04 -0.03 0.02 -0.07 0.04 -0.23 0.68 -0.41 13 1 0.04 0.03 0.01 -0.03 -0.03 -0.01 0.27 0.26 0.06 14 1 0.00 0.00 0.01 0.00 0.01 0.02 -0.01 -0.07 -0.23 15 6 0.05 0.01 0.02 -0.07 -0.02 -0.02 -0.01 0.00 0.00 16 1 0.00 0.00 0.03 0.01 0.01 -0.08 -0.01 0.00 0.01 17 1 -0.17 -0.21 -0.25 0.26 0.32 0.37 0.03 0.04 0.05 18 1 -0.38 0.08 0.02 0.59 -0.12 -0.03 0.05 -0.01 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3158.6772 3161.5084 3545.9039 Red. masses -- 1.1028 1.1025 1.0693 Frc consts -- 6.4828 6.4924 7.9214 IR Inten -- 7.5136 5.7587 72.2203 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.02 -0.09 0.00 0.00 0.00 0.00 2 1 0.00 0.00 0.00 0.17 0.16 0.22 0.00 0.00 0.00 3 1 0.01 -0.07 0.01 -0.11 0.85 -0.18 0.00 0.00 0.00 4 1 0.03 -0.01 0.00 -0.33 0.07 0.02 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 -0.01 0.01 0.00 0.01 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.01 -0.02 0.01 0.00 0.01 0.00 0.00 0.00 0.00 13 1 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.03 -0.01 -0.09 0.00 0.00 -0.01 0.00 0.00 0.00 16 1 -0.28 -0.19 0.79 -0.02 -0.01 0.05 0.00 0.00 0.00 17 1 0.20 0.24 0.26 0.02 0.02 0.02 0.00 0.00 0.00 18 1 -0.28 0.05 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.05 -0.03 0.02 23 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.82 0.42 -0.38 ------------------- - 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 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 149.08138 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1145.457481591.063311861.67455 X 0.99873 0.01395 -0.04851 Y -0.01327 0.99981 0.01428 Z 0.04870 -0.01362 0.99872 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07562 0.05444 0.04652 Rotational constants (GHZ): 1.57556 1.13430 0.96942 1 imaginary frequencies ignored. Zero-point vibrational energy 496165.6 (Joules/Mol) 118.58642 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 86.95 159.82 207.43 267.65 309.61 (Kelvin) 323.89 343.38 378.73 414.72 424.64 471.29 488.46 581.52 649.72 714.89 785.44 852.37 865.90 935.46 1079.94 1168.73 1238.68 1371.41 1375.53 1399.27 1429.47 1455.35 1488.24 1560.40 1588.38 1669.40 1717.96 1739.63 1786.21 1806.81 1871.35 1921.48 1999.91 2033.21 2053.32 2058.21 2126.78 2142.24 2150.44 2164.68 2167.66 2177.58 2186.60 2263.07 2536.74 4361.99 4404.51 4409.16 4414.01 4490.55 4507.32 4515.41 4523.89 4537.38 4544.63 4548.70 5101.76 Zero-point correction= 0.188979 (Hartree/Particle) Thermal correction to Energy= 0.200356 Thermal correction to Enthalpy= 0.201301 Thermal correction to Gibbs Free Energy= 0.152186 Sum of electronic and zero-point Energies= -536.943430 Sum of electronic and thermal Energies= -536.932053 Sum of electronic and thermal Enthalpies= -536.931109 Sum of electronic and thermal Free Energies= -536.980223 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 125.726 42.742 103.371 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.908 Rotational 0.889 2.981 29.607 Vibrational 123.948 36.780 31.477 Vibration 1 0.597 1.973 4.443 Vibration 2 0.607 1.940 3.250 Vibration 3 0.616 1.909 2.748 Vibration 4 0.632 1.859 2.267 Vibration 5 0.645 1.818 1.999 Vibration 6 0.650 1.803 1.918 Vibration 7 0.657 1.781 1.813 Vibration 8 0.670 1.740 1.640 Vibration 9 0.685 1.696 1.484 Vibration 10 0.689 1.683 1.444 Vibration 11 0.711 1.620 1.272 Vibration 12 0.719 1.597 1.215 Vibration 13 0.769 1.461 0.947 Vibration 14 0.810 1.357 0.791 Vibration 15 0.852 1.257 0.666 Vibration 16 0.901 1.149 0.553 Vibration 17 0.950 1.048 0.463 Vibration 18 0.960 1.028 0.447 Q Log10(Q) Ln(Q) Total Bot 0.998918D-70 -70.000470 -161.182039 Total V=0 0.839226D+17 16.923879 38.968672 Vib (Bot) 0.105871D-83 -83.975222 -193.360094 Vib (Bot) 1 0.341676D+01 0.533615 1.228694 Vib (Bot) 2 0.184341D+01 0.265622 0.611618 Vib (Bot) 3 0.140879D+01 0.148846 0.342732 Vib (Bot) 4 0.107740D+01 0.032379 0.074555 Vib (Bot) 5 0.921030D+00 -0.035726 -0.082262 Vib (Bot) 6 0.876782D+00 -0.057109 -0.131497 Vib (Bot) 7 0.822086D+00 -0.085083 -0.195910 Vib (Bot) 8 0.736709D+00 -0.132704 -0.305563 Vib (Bot) 9 0.664074D+00 -0.177783 -0.409361 Vib (Bot) 10 0.646110D+00 -0.189694 -0.436785 Vib (Bot) 11 0.571270D+00 -0.243158 -0.559893 Vib (Bot) 12 0.547120D+00 -0.261917 -0.603087 Vib (Bot) 13 0.439632D+00 -0.356911 -0.821817 Vib (Bot) 14 0.379268D+00 -0.421054 -0.969513 Vib (Bot) 15 0.331689D+00 -0.479268 -1.103556 Vib (Bot) 16 0.288596D+00 -0.539709 -1.242726 Vib (Bot) 17 0.254007D+00 -0.595154 -1.370393 Vib (Bot) 18 0.247642D+00 -0.606176 -1.395773 Vib (V=0) 0.889462D+03 2.949127 6.790616 Vib (V=0) 1 0.395315D+01 0.596944 1.374514 Vib (V=0) 2 0.241002D+01 0.382020 0.879634 Vib (V=0) 3 0.199489D+01 0.299919 0.690588 Vib (V=0) 4 0.168777D+01 0.227314 0.523409 Vib (V=0) 5 0.154800D+01 0.189770 0.436962 Vib (V=0) 6 0.150933D+01 0.178784 0.411666 Vib (V=0) 7 0.146220D+01 0.165006 0.379941 Vib (V=0) 8 0.139036D+01 0.143127 0.329562 Vib (V=0) 9 0.133126D+01 0.124263 0.286127 Vib (V=0) 10 0.131698D+01 0.119580 0.275342 Vib (V=0) 11 0.125918D+01 0.100087 0.230458 Vib (V=0) 12 0.124117D+01 0.093833 0.216058 Vib (V=0) 13 0.116579D+01 0.066620 0.153399 Vib (V=0) 14 0.112757D+01 0.052143 0.120065 Vib (V=0) 15 0.110001D+01 0.041399 0.095324 Vib (V=0) 16 0.107731D+01 0.032341 0.074468 Vib (V=0) 17 0.106082D+01 0.025642 0.059043 Vib (V=0) 18 0.105797D+01 0.024472 0.056348 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.715468D+08 7.854590 18.085863 Rotational 0.659374D+06 5.819132 13.399045 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001515 0.000001063 0.000000871 2 1 -0.000000457 0.000000885 -0.000000303 3 1 -0.000000615 0.000000665 0.000000877 4 1 -0.000000286 0.000000624 -0.000000056 5 6 0.000002277 0.000002053 0.000000279 6 6 0.000001258 0.000002195 0.000007200 7 1 -0.000002859 -0.000002261 -0.000005804 8 6 -0.000000515 -0.000000956 -0.000000480 9 1 0.000000336 -0.000000078 -0.000000104 10 1 -0.000000035 0.000000457 0.000000357 11 6 -0.000000131 -0.000000399 0.000000294 12 1 -0.000000077 0.000000017 0.000000623 13 1 0.000000140 -0.000000030 0.000000168 14 1 0.000000220 -0.000000439 0.000000319 15 6 -0.000000516 -0.000000454 -0.000001443 16 1 0.000000019 -0.000000283 -0.000000642 17 1 0.000000091 -0.000000016 -0.000000401 18 1 -0.000000085 0.000000138 -0.000000733 19 8 0.000006342 0.000000684 -0.000006703 20 8 -0.000005392 -0.000001260 0.000007176 21 8 -0.000005885 -0.000004662 -0.000002912 22 8 0.000004298 0.000005047 0.000009349 23 1 0.000003385 -0.000002990 -0.000007933 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009349 RMS 0.000002889 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000016435 RMS 0.000002532 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 --- -0.07990 0.00122 0.00169 0.00234 0.00353 Eigenvalues --- 0.00568 0.00786 0.01893 0.03005 0.03353 Eigenvalues --- 0.03508 0.03643 0.03899 0.04346 0.04458 Eigenvalues --- 0.04516 0.04566 0.04591 0.04685 0.06391 Eigenvalues --- 0.06778 0.07118 0.07266 0.08145 0.09594 Eigenvalues --- 0.10842 0.12296 0.12385 0.12625 0.12781 Eigenvalues --- 0.14423 0.14508 0.14907 0.15044 0.15787 Eigenvalues --- 0.16269 0.18233 0.20111 0.20976 0.22315 Eigenvalues --- 0.23672 0.23927 0.26120 0.27802 0.29067 Eigenvalues --- 0.29391 0.31641 0.32911 0.33145 0.34035 Eigenvalues --- 0.34205 0.34326 0.34370 0.34483 0.34661 Eigenvalues --- 0.34708 0.35032 0.35126 0.35140 0.35281 Eigenvalues --- 0.38152 0.45101 0.63947 Eigenvectors required to have negative eigenvalues: R11 R8 R21 A13 D43 1 -0.76092 0.55568 0.14470 -0.10905 0.10725 A19 A39 D12 D34 R5 1 0.09377 0.06968 -0.06259 -0.05955 -0.05919 Angle between quadratic step and forces= 66.48 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00012644 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05871 0.00000 0.00000 0.00000 0.00000 2.05871 R2 2.05483 0.00000 0.00000 0.00000 0.00000 2.05483 R3 2.05869 0.00000 0.00000 0.00000 0.00000 2.05869 R4 2.86696 0.00000 0.00000 0.00000 0.00000 2.86696 R5 2.96207 0.00000 0.00000 0.00000 0.00000 2.96207 R6 2.87228 0.00000 0.00000 0.00000 0.00000 2.87228 R7 2.71923 0.00000 0.00000 -0.00001 -0.00001 2.71922 R8 2.48319 -0.00001 0.00000 0.00000 0.00000 2.48319 R9 2.84771 0.00000 0.00000 0.00000 0.00000 2.84771 R10 2.57688 0.00000 0.00000 0.00000 0.00000 2.57689 R11 2.44177 0.00000 0.00000 -0.00006 -0.00006 2.44171 R12 2.05666 0.00000 0.00000 0.00000 0.00000 2.05666 R13 2.06976 0.00000 0.00000 0.00000 0.00000 2.06976 R14 2.88214 0.00000 0.00000 0.00000 0.00000 2.88214 R15 2.05499 0.00000 0.00000 0.00000 0.00000 2.05499 R16 2.05794 0.00000 0.00000 0.00000 0.00000 2.05794 R17 2.06018 0.00000 0.00000 0.00000 0.00000 2.06017 R18 2.05511 0.00000 0.00000 0.00000 0.00000 2.05511 R19 2.05788 0.00000 0.00000 0.00000 0.00000 2.05788 R20 2.05828 0.00000 0.00000 0.00000 0.00000 2.05828 R21 2.64455 0.00001 0.00000 0.00003 0.00003 2.64458 R22 2.68554 0.00001 0.00000 0.00003 0.00003 2.68557 R23 1.84677 0.00000 0.00000 0.00001 0.00001 1.84678 A1 1.89148 0.00000 0.00000 -0.00001 -0.00001 1.89147 A2 1.88923 0.00000 0.00000 0.00000 0.00000 1.88923 A3 1.90846 0.00000 0.00000 0.00000 0.00000 1.90846 A4 1.90353 0.00000 0.00000 0.00000 0.00000 1.90352 A5 1.95541 0.00000 0.00000 0.00001 0.00001 1.95542 A6 1.91446 0.00000 0.00000 0.00000 0.00000 1.91446 A7 1.98598 0.00000 0.00000 -0.00001 -0.00001 1.98596 A8 1.95082 0.00000 0.00000 0.00000 0.00000 1.95082 A9 1.87605 0.00000 0.00000 0.00000 0.00000 1.87605 A10 1.95649 0.00000 0.00000 0.00000 0.00000 1.95649 A11 1.75966 0.00000 0.00000 0.00001 0.00001 1.75967 A12 1.92326 0.00000 0.00000 0.00000 0.00000 1.92326 A13 1.52700 0.00000 0.00000 -0.00001 -0.00001 1.52699 A14 2.08473 0.00000 0.00000 -0.00003 -0.00003 2.08470 A15 2.01639 0.00000 0.00000 -0.00002 -0.00002 2.01637 A16 2.01382 0.00000 0.00000 0.00005 0.00005 2.01387 A17 1.91207 0.00000 0.00000 -0.00003 -0.00003 1.91205 A18 1.88567 0.00000 0.00000 0.00003 0.00003 1.88571 A19 2.33215 0.00000 0.00000 0.00002 0.00002 2.33217 A20 1.88100 0.00000 0.00000 -0.00001 -0.00001 1.88099 A21 1.90067 0.00000 0.00000 0.00000 0.00000 1.90067 A22 1.98020 0.00000 0.00000 0.00002 0.00002 1.98021 A23 1.86110 0.00000 0.00000 -0.00001 -0.00001 1.86109 A24 1.91443 0.00000 0.00000 0.00000 0.00000 1.91443 A25 1.92225 0.00000 0.00000 0.00000 0.00000 1.92225 A26 1.94528 0.00000 0.00000 0.00000 0.00000 1.94529 A27 1.92219 0.00000 0.00000 0.00000 0.00000 1.92219 A28 1.93127 0.00000 0.00000 0.00000 0.00000 1.93128 A29 1.89151 0.00000 0.00000 0.00000 0.00000 1.89151 A30 1.88460 0.00000 0.00000 0.00000 0.00000 1.88460 A31 1.88734 0.00000 0.00000 0.00000 0.00000 1.88734 A32 1.94393 0.00000 0.00000 -0.00001 -0.00001 1.94392 A33 1.93557 0.00000 0.00000 0.00001 0.00001 1.93558 A34 1.89291 0.00000 0.00000 0.00000 0.00000 1.89291 A35 1.90711 0.00000 0.00000 0.00000 0.00000 1.90711 A36 1.89186 0.00000 0.00000 0.00000 0.00000 1.89186 A37 1.89115 0.00000 0.00000 0.00000 0.00000 1.89115 A38 1.83462 0.00000 0.00000 -0.00002 -0.00002 1.83460 A39 1.61817 0.00000 0.00000 0.00001 0.00001 1.61819 A40 2.00749 -0.00001 0.00000 -0.00004 -0.00004 2.00745 A41 1.82911 0.00000 0.00000 -0.00003 -0.00003 1.82908 D1 -1.17438 0.00000 0.00000 -0.00004 -0.00004 -1.17442 D2 1.06361 0.00000 0.00000 -0.00004 -0.00004 1.06357 D3 -3.10704 0.00000 0.00000 -0.00004 -0.00004 -3.10709 D4 0.92294 0.00000 0.00000 -0.00005 -0.00005 0.92290 D5 -3.12224 0.00000 0.00000 -0.00005 -0.00005 -3.12230 D6 -1.00972 0.00000 0.00000 -0.00005 -0.00005 -1.00977 D7 3.03955 0.00000 0.00000 -0.00005 -0.00005 3.03950 D8 -1.00564 0.00000 0.00000 -0.00005 -0.00005 -1.00569 D9 1.10688 0.00000 0.00000 -0.00005 -0.00005 1.10683 D10 -2.58941 0.00000 0.00000 0.00000 0.00000 -2.58942 D11 1.63595 0.00000 0.00000 -0.00005 -0.00005 1.63590 D12 -0.66069 0.00000 0.00000 -0.00004 -0.00004 -0.66073 D13 1.45868 0.00000 0.00000 0.00000 0.00000 1.45868 D14 -0.59914 0.00000 0.00000 -0.00005 -0.00005 -0.59918 D15 -2.89578 0.00000 0.00000 -0.00004 -0.00004 -2.89582 D16 -0.58667 0.00000 0.00000 0.00000 0.00000 -0.58667 D17 -2.64449 0.00000 0.00000 -0.00005 -0.00005 -2.64454 D18 1.34206 0.00000 0.00000 -0.00004 -0.00004 1.34201 D19 3.12296 0.00000 0.00000 0.00001 0.00001 3.12297 D20 -1.03219 0.00000 0.00000 0.00001 0.00001 -1.03219 D21 1.04246 0.00000 0.00000 0.00001 0.00001 1.04247 D22 -0.90663 0.00000 0.00000 -0.00001 -0.00001 -0.90664 D23 1.22140 0.00000 0.00000 -0.00001 -0.00001 1.22139 D24 -2.98713 0.00000 0.00000 0.00000 0.00000 -2.98713 D25 1.03806 0.00000 0.00000 0.00001 0.00001 1.03807 D26 -3.11709 0.00000 0.00000 0.00000 0.00000 -3.11708 D27 -1.04244 0.00000 0.00000 0.00001 0.00001 -1.04242 D28 2.89697 0.00000 0.00000 -0.00004 -0.00004 2.89693 D29 0.81317 0.00000 0.00000 -0.00003 -0.00003 0.81314 D30 -1.25647 0.00000 0.00000 -0.00004 -0.00004 -1.25650 D31 0.28165 0.00000 0.00000 0.00003 0.00003 0.28168 D32 2.40384 0.00000 0.00000 0.00000 0.00000 2.40383 D33 -1.74724 0.00000 0.00000 0.00005 0.00005 -1.74719 D34 0.86808 0.00000 0.00000 0.00016 0.00016 0.86824 D35 -1.14441 0.00000 0.00000 0.00017 0.00017 -1.14424 D36 2.99131 0.00000 0.00000 0.00017 0.00017 2.99148 D37 -0.91655 0.00000 0.00000 0.00016 0.00016 -0.91640 D38 -2.92905 0.00000 0.00000 0.00017 0.00017 -2.92887 D39 1.20668 0.00000 0.00000 0.00017 0.00017 1.20684 D40 -3.06273 0.00000 0.00000 0.00014 0.00014 -3.06260 D41 1.20796 0.00000 0.00000 0.00015 0.00015 1.20811 D42 -0.93950 0.00000 0.00000 0.00014 0.00014 -0.93936 D43 -0.94836 0.00001 0.00000 -0.00016 -0.00016 -0.94852 D44 0.74087 0.00001 0.00000 -0.00019 -0.00019 0.74067 D45 2.94783 0.00001 0.00000 -0.00013 -0.00013 2.94771 D46 0.18392 0.00000 0.00000 -0.00004 -0.00004 0.18388 D47 1.10126 0.00000 0.00000 0.00003 0.00003 1.10130 D48 -3.08191 0.00000 0.00000 0.00003 0.00003 -3.08188 D49 -0.99614 0.00000 0.00000 0.00003 0.00003 -0.99611 D50 -3.07747 0.00000 0.00000 0.00003 0.00003 -3.07744 D51 -0.97746 0.00000 0.00000 0.00003 0.00003 -0.97743 D52 1.10831 0.00000 0.00000 0.00003 0.00003 1.10834 D53 -1.03429 0.00000 0.00000 0.00003 0.00003 -1.03426 D54 1.06573 0.00000 0.00000 0.00002 0.00002 1.06575 D55 -3.13169 0.00000 0.00000 0.00003 0.00003 -3.13166 D56 -0.59844 0.00000 0.00000 0.00003 0.00003 -0.59841 D57 0.27801 0.00002 0.00000 0.00080 0.00080 0.27881 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000676 0.001800 YES RMS Displacement 0.000126 0.001200 YES Predicted change in Energy=-5.590474D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0894 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0874 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0894 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5171 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5675 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5199 -DE/DX = 0.0 ! ! R7 R(5,19) 1.439 -DE/DX = 0.0 ! ! R8 R(6,7) 1.314 -DE/DX = 0.0 ! ! R9 R(6,8) 1.5069 -DE/DX = 0.0 ! ! R10 R(6,21) 1.3636 -DE/DX = 0.0 ! ! R11 R(7,20) 1.2921 -DE/DX = 0.0 ! ! R12 R(8,9) 1.0883 -DE/DX = 0.0 ! ! R13 R(8,10) 1.0953 -DE/DX = 0.0 ! ! R14 R(8,11) 1.5252 -DE/DX = 0.0 ! ! R15 R(11,12) 1.0875 -DE/DX = 0.0 ! ! R16 R(11,13) 1.089 -DE/DX = 0.0 ! ! R17 R(11,14) 1.0902 -DE/DX = 0.0 ! ! R18 R(15,16) 1.0875 -DE/DX = 0.0 ! ! R19 R(15,17) 1.089 -DE/DX = 0.0 ! ! R20 R(15,18) 1.0892 -DE/DX = 0.0 ! ! R21 R(19,20) 1.3994 -DE/DX = 0.0 ! ! R22 R(21,22) 1.4211 -DE/DX = 0.0 ! ! R23 R(22,23) 0.9773 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.3741 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.2449 -DE/DX = 0.0 ! ! A3 A(2,1,5) 109.3468 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.0641 -DE/DX = 0.0 ! ! A5 A(3,1,5) 112.037 -DE/DX = 0.0 ! ! A6 A(4,1,5) 109.6903 -DE/DX = 0.0 ! ! A7 A(1,5,6) 113.7881 -DE/DX = 0.0 ! ! A8 A(1,5,15) 111.7737 -DE/DX = 0.0 ! ! A9 A(1,5,19) 107.49 -DE/DX = 0.0 ! ! A10 A(6,5,15) 112.0986 -DE/DX = 0.0 ! ! A11 A(6,5,19) 100.821 -DE/DX = 0.0 ! ! A12 A(15,5,19) 110.1949 -DE/DX = 0.0 ! ! A13 A(5,6,7) 87.4906 -DE/DX = 0.0 ! ! A14 A(5,6,8) 119.4464 -DE/DX = 0.0 ! ! A15 A(5,6,21) 115.5305 -DE/DX = 0.0 ! ! A16 A(7,6,8) 115.3834 -DE/DX = 0.0 ! ! A17 A(7,6,21) 109.5538 -DE/DX = 0.0 ! ! A18 A(8,6,21) 108.0412 -DE/DX = 0.0 ! ! A19 A(6,7,20) 133.6224 -DE/DX = 0.0 ! ! A20 A(6,8,9) 107.7734 -DE/DX = 0.0 ! ! A21 A(6,8,10) 108.9006 -DE/DX = 0.0 ! ! A22 A(6,8,11) 113.4569 -DE/DX = 0.0 ! ! A23 A(9,8,10) 106.6331 -DE/DX = 0.0 ! ! A24 A(9,8,11) 109.6887 -DE/DX = 0.0 ! ! A25 A(10,8,11) 110.1368 -DE/DX = 0.0 ! ! A26 A(8,11,12) 111.4566 -DE/DX = 0.0 ! ! A27 A(8,11,13) 110.1335 -DE/DX = 0.0 ! ! A28 A(8,11,14) 110.6538 -DE/DX = 0.0 ! ! A29 A(12,11,13) 108.3758 -DE/DX = 0.0 ! ! A30 A(12,11,14) 107.9797 -DE/DX = 0.0 ! ! A31 A(13,11,14) 108.1368 -DE/DX = 0.0 ! ! A32 A(5,15,16) 111.379 -DE/DX = 0.0 ! ! A33 A(5,15,17) 110.9001 -DE/DX = 0.0 ! ! A34 A(5,15,18) 108.4559 -DE/DX = 0.0 ! ! A35 A(16,15,17) 109.2693 -DE/DX = 0.0 ! ! A36 A(16,15,18) 108.3955 -DE/DX = 0.0 ! ! A37 A(17,15,18) 108.355 -DE/DX = 0.0 ! ! A38 A(5,19,20) 105.1159 -DE/DX = 0.0 ! ! A39 A(7,20,19) 92.7146 -DE/DX = 0.0 ! ! A40 A(6,21,22) 115.0207 -DE/DX = 0.0 ! ! A41 A(21,22,23) 104.8004 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) -67.2873 -DE/DX = 0.0 ! ! D2 D(2,1,5,15) 60.9406 -DE/DX = 0.0 ! ! D3 D(2,1,5,19) -178.0206 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) 52.8808 -DE/DX = 0.0 ! ! D5 D(3,1,5,15) -178.8914 -DE/DX = 0.0 ! ! D6 D(3,1,5,19) -57.8525 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) 174.1531 -DE/DX = 0.0 ! ! D8 D(4,1,5,15) -57.6191 -DE/DX = 0.0 ! ! D9 D(4,1,5,19) 63.4198 -DE/DX = 0.0 ! ! D10 D(1,5,6,7) -148.3625 -DE/DX = 0.0 ! ! D11 D(1,5,6,8) 93.7331 -DE/DX = 0.0 ! ! D12 D(1,5,6,21) -37.8548 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) 83.5763 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) -34.3281 -DE/DX = 0.0 ! ! D15 D(15,5,6,21) -165.916 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) -33.6135 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) -151.5179 -DE/DX = 0.0 ! ! D18 D(19,5,6,21) 76.8942 -DE/DX = 0.0 ! ! D19 D(1,5,15,16) 178.9324 -DE/DX = 0.0 ! ! D20 D(1,5,15,17) -59.1402 -DE/DX = 0.0 ! ! D21 D(1,5,15,18) 59.7284 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) -51.9463 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) 69.9812 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) -171.1502 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) 59.4766 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) -178.5959 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) -59.7273 -DE/DX = 0.0 ! ! D28 D(1,5,19,20) 165.984 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) 46.5913 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) -71.9902 -DE/DX = 0.0 ! ! D31 D(5,6,7,20) 16.1376 -DE/DX = 0.0 ! ! D32 D(8,6,7,20) 137.7297 -DE/DX = 0.0 ! ! D33 D(21,6,7,20) -100.1094 -DE/DX = 0.0 ! ! D34 D(5,6,8,9) 49.7373 -DE/DX = 0.0 ! ! D35 D(5,6,8,10) -65.57 -DE/DX = 0.0 ! ! D36 D(5,6,8,11) 171.3895 -DE/DX = 0.0 ! ! D37 D(7,6,8,9) -52.5147 -DE/DX = 0.0 ! ! D38 D(7,6,8,10) -167.822 -DE/DX = 0.0 ! ! D39 D(7,6,8,11) 69.1375 -DE/DX = 0.0 ! ! D40 D(21,6,8,9) -175.4818 -DE/DX = 0.0 ! ! D41 D(21,6,8,10) 69.2109 -DE/DX = 0.0 ! ! D42 D(21,6,8,11) -53.8296 -DE/DX = 0.0 ! ! D43 D(5,6,21,22) -54.3369 -DE/DX = 0.0 ! ! D44 D(7,6,21,22) 42.4486 -DE/DX = 0.0 ! ! D45 D(8,6,21,22) 168.8984 -DE/DX = 0.0 ! ! D46 D(6,7,20,19) 10.5379 -DE/DX = 0.0 ! ! D47 D(6,8,11,12) 63.0977 -DE/DX = 0.0 ! ! D48 D(6,8,11,13) -176.5803 -DE/DX = 0.0 ! ! D49 D(6,8,11,14) -57.0746 -DE/DX = 0.0 ! ! D50 D(9,8,11,12) -176.3262 -DE/DX = 0.0 ! ! D51 D(9,8,11,13) -56.0042 -DE/DX = 0.0 ! ! D52 D(9,8,11,14) 63.5015 -DE/DX = 0.0 ! ! D53 D(10,8,11,12) -59.2602 -DE/DX = 0.0 ! ! D54 D(10,8,11,13) 61.0618 -DE/DX = 0.0 ! ! D55 D(10,8,11,14) -179.4325 -DE/DX = 0.0 ! ! D56 D(5,19,20,7) -34.288 -DE/DX = 0.0 ! ! 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summer one third of the nation will be ill-housed ill-nourished and ill-clad. Only they call it a vacation. -- Jonas Salk Job cpu time: 5 days 12 hours 28 minutes 38.9 seconds. File lengths (MBytes): RWF= 1470 Int= 0 D2E= 0 Chk= 59 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 27 08:23:15 2017.