Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/8204451/Gau-49260.inp" -scrdir="/scratch/8204451/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 49265. 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 25-Nov-2017 ****************************************** %mem=48gb %nprocshared=16 Will use up to 16 processors via shared memory. %chk=23-mhp-avtz-16ooh-ts67.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 -1.03146 -1.02789 1.44796 1 -0.2928 -1.70387 1.89139 1 -1.04645 -0.10095 2.0244 1 -2.01607 -1.5005 1.52037 6 -0.6908 -0.77311 -0.0195 6 0.62407 0.00761 -0.24749 1 0.71082 0.23173 -1.31803 6 1.89363 -0.67796 0.26799 1 1.90389 -1.71267 -0.0931 1 1.85333 -0.7257 1.36342 6 3.17813 0.03368 -0.17691 1 3.20301 1.06817 0.17869 1 4.05857 -0.48343 0.22076 1 3.26368 0.0491 -1.27049 6 -0.71288 -2.06126 -0.84673 1 -0.43769 -1.87289 -1.89023 1 -0.02757 -2.80498 -0.43058 1 -1.72336 -2.48199 -0.83038 8 -1.79958 -0.00949 -0.6624 8 -2.15381 1.12117 0.04809 1 -1.24554 1.84982 -0.13546 8 0.60027 1.30323 0.43575 8 -0.11787 2.2328 -0.29427 Add virtual bond connecting atoms H21 and O20 Dist= 2.23D+00. Add virtual bond connecting atoms H21 and O23 Dist= 2.27D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0951 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0917 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0946 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.5279 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.5461 calculate D2E/DX2 analytically ! ! R6 R(5,15) 1.5311 calculate D2E/DX2 analytically ! ! R7 R(5,19) 1.4919 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0972 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.5322 calculate D2E/DX2 analytically ! ! R10 R(6,22) 1.4649 calculate D2E/DX2 analytically ! ! R11 R(8,9) 1.096 calculate D2E/DX2 analytically ! ! R12 R(8,10) 1.0972 calculate D2E/DX2 analytically ! ! R13 R(8,11) 1.5344 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.0942 calculate D2E/DX2 analytically ! ! R15 R(11,13) 1.0958 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.097 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0955 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.0936 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.0947 calculate D2E/DX2 analytically ! ! R20 R(19,20) 1.3815 calculate D2E/DX2 analytically ! ! R21 R(20,21) 1.1788 calculate D2E/DX2 analytically ! ! R22 R(21,23) 1.2015 calculate D2E/DX2 analytically ! ! R23 R(22,23) 1.383 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 108.6381 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.2667 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 109.9654 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 108.6239 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 111.6309 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 109.6402 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 114.5483 calculate D2E/DX2 analytically ! ! A8 A(1,5,15) 112.0505 calculate D2E/DX2 analytically ! ! A9 A(1,5,19) 109.4827 calculate D2E/DX2 analytically ! ! A10 A(6,5,15) 110.9432 calculate D2E/DX2 analytically ! ! A11 A(6,5,19) 108.0618 calculate D2E/DX2 analytically ! ! A12 A(15,5,19) 100.7828 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 108.3167 calculate D2E/DX2 analytically ! ! A14 A(5,6,8) 115.4123 calculate D2E/DX2 analytically ! ! A15 A(5,6,22) 111.3463 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 110.742 calculate D2E/DX2 analytically ! ! A17 A(7,6,22) 106.004 calculate D2E/DX2 analytically ! ! A18 A(8,6,22) 104.6128 calculate D2E/DX2 analytically ! ! A19 A(6,8,9) 108.6239 calculate D2E/DX2 analytically ! ! A20 A(6,8,10) 108.9617 calculate D2E/DX2 analytically ! ! A21 A(6,8,11) 112.8666 calculate D2E/DX2 analytically ! ! A22 A(9,8,10) 106.7503 calculate D2E/DX2 analytically ! ! A23 A(9,8,11) 109.5425 calculate D2E/DX2 analytically ! ! A24 A(10,8,11) 109.9024 calculate D2E/DX2 analytically ! ! A25 A(8,11,12) 111.3027 calculate D2E/DX2 analytically ! ! A26 A(8,11,13) 110.3979 calculate D2E/DX2 analytically ! ! A27 A(8,11,14) 111.1524 calculate D2E/DX2 analytically ! ! A28 A(12,11,13) 108.0559 calculate D2E/DX2 analytically ! ! A29 A(12,11,14) 107.9937 calculate D2E/DX2 analytically ! ! A30 A(13,11,14) 107.8031 calculate D2E/DX2 analytically ! ! A31 A(5,15,16) 111.4914 calculate D2E/DX2 analytically ! ! A32 A(5,15,17) 110.9487 calculate D2E/DX2 analytically ! ! A33 A(5,15,18) 109.1839 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 108.7838 calculate D2E/DX2 analytically ! ! A35 A(16,15,18) 108.1915 calculate D2E/DX2 analytically ! ! A36 A(17,15,18) 108.143 calculate D2E/DX2 analytically ! ! A37 A(5,19,20) 112.8199 calculate D2E/DX2 analytically ! ! A38 A(19,20,21) 103.1936 calculate D2E/DX2 analytically ! ! A39 A(20,21,23) 160.185 calculate D2E/DX2 analytically ! ! A40 A(6,22,23) 110.8978 calculate D2E/DX2 analytically ! ! A41 A(21,23,22) 101.7321 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) -66.2673 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,15) 61.2484 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,19) 172.1895 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,6) 54.3863 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,15) -178.098 calculate D2E/DX2 analytically ! ! D6 D(3,1,5,19) -67.1569 calculate D2E/DX2 analytically ! ! D7 D(4,1,5,6) 174.8033 calculate D2E/DX2 analytically ! ! D8 D(4,1,5,15) -57.681 calculate D2E/DX2 analytically ! ! D9 D(4,1,5,19) 53.2602 calculate D2E/DX2 analytically ! ! D10 D(1,5,6,7) -173.6695 calculate D2E/DX2 analytically ! ! D11 D(1,5,6,8) 61.5592 calculate D2E/DX2 analytically ! ! D12 D(1,5,6,22) -57.4899 calculate D2E/DX2 analytically ! ! D13 D(15,5,6,7) 58.2525 calculate D2E/DX2 analytically ! ! D14 D(15,5,6,8) -66.5189 calculate D2E/DX2 analytically ! ! D15 D(15,5,6,22) 174.4321 calculate D2E/DX2 analytically ! ! D16 D(19,5,6,7) -51.3514 calculate D2E/DX2 analytically ! ! D17 D(19,5,6,8) -176.1227 calculate D2E/DX2 analytically ! ! D18 D(19,5,6,22) 64.8282 calculate D2E/DX2 analytically ! ! D19 D(1,5,15,16) -178.264 calculate D2E/DX2 analytically ! ! D20 D(1,5,15,17) -56.8452 calculate D2E/DX2 analytically ! ! D21 D(1,5,15,18) 62.2481 calculate D2E/DX2 analytically ! ! D22 D(6,5,15,16) -48.8454 calculate D2E/DX2 analytically ! ! D23 D(6,5,15,17) 72.5734 calculate D2E/DX2 analytically ! ! D24 D(6,5,15,18) -168.3334 calculate D2E/DX2 analytically ! ! D25 D(19,5,15,16) 65.4116 calculate D2E/DX2 analytically ! ! D26 D(19,5,15,17) -173.1695 calculate D2E/DX2 analytically ! ! D27 D(19,5,15,18) -54.0763 calculate D2E/DX2 analytically ! ! D28 D(1,5,19,20) 51.2427 calculate D2E/DX2 analytically ! ! D29 D(6,5,19,20) -74.131 calculate D2E/DX2 analytically ! ! D30 D(15,5,19,20) 169.4563 calculate D2E/DX2 analytically ! ! D31 D(5,6,8,9) 49.381 calculate D2E/DX2 analytically ! ! D32 D(5,6,8,10) -66.5548 calculate D2E/DX2 analytically ! ! D33 D(5,6,8,11) 171.0641 calculate D2E/DX2 analytically ! ! D34 D(7,6,8,9) -74.1214 calculate D2E/DX2 analytically ! ! D35 D(7,6,8,10) 169.9428 calculate D2E/DX2 analytically ! ! D36 D(7,6,8,11) 47.5617 calculate D2E/DX2 analytically ! ! D37 D(22,6,8,9) 172.0874 calculate D2E/DX2 analytically ! ! D38 D(22,6,8,10) 56.1517 calculate D2E/DX2 analytically ! ! D39 D(22,6,8,11) -66.2295 calculate D2E/DX2 analytically ! ! D40 D(5,6,22,23) -79.7925 calculate D2E/DX2 analytically ! ! D41 D(7,6,22,23) 37.7959 calculate D2E/DX2 analytically ! ! D42 D(8,6,22,23) 154.8953 calculate D2E/DX2 analytically ! ! D43 D(6,8,11,12) 59.4748 calculate D2E/DX2 analytically ! ! D44 D(6,8,11,13) 179.4703 calculate D2E/DX2 analytically ! ! D45 D(6,8,11,14) -60.9493 calculate D2E/DX2 analytically ! ! D46 D(9,8,11,12) -179.3623 calculate D2E/DX2 analytically ! ! D47 D(9,8,11,13) -59.3668 calculate D2E/DX2 analytically ! ! D48 D(9,8,11,14) 60.2136 calculate D2E/DX2 analytically ! ! D49 D(10,8,11,12) -62.3776 calculate D2E/DX2 analytically ! ! D50 D(10,8,11,13) 57.6179 calculate D2E/DX2 analytically ! ! D51 D(10,8,11,14) 177.1983 calculate D2E/DX2 analytically ! ! D52 D(5,19,20,21) 71.9753 calculate D2E/DX2 analytically ! ! D53 D(19,20,21,23) -37.317 calculate D2E/DX2 analytically ! ! D54 D(20,21,23,22) -29.5054 calculate D2E/DX2 analytically ! ! D55 D(6,22,23,21) 72.3359 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 129 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 -1.031462 -1.027887 1.447961 2 1 0 -0.292798 -1.703873 1.891391 3 1 0 -1.046445 -0.100950 2.024397 4 1 0 -2.016065 -1.500502 1.520374 5 6 0 -0.690795 -0.773109 -0.019501 6 6 0 0.624074 0.007610 -0.247494 7 1 0 0.710821 0.231725 -1.318034 8 6 0 1.893629 -0.677955 0.267991 9 1 0 1.903889 -1.712673 -0.093101 10 1 0 1.853329 -0.725700 1.363422 11 6 0 3.178125 0.033680 -0.176914 12 1 0 3.203009 1.068174 0.178692 13 1 0 4.058571 -0.483430 0.220763 14 1 0 3.263677 0.049096 -1.270488 15 6 0 -0.712878 -2.061260 -0.846733 16 1 0 -0.437689 -1.872886 -1.890234 17 1 0 -0.027568 -2.804981 -0.430580 18 1 0 -1.723361 -2.481990 -0.830379 19 8 0 -1.799580 -0.009490 -0.662399 20 8 0 -2.153812 1.121170 0.048086 21 1 0 -1.245538 1.849817 -0.135459 22 8 0 0.600266 1.303229 0.435751 23 8 0 -0.117872 2.232803 -0.294265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095085 0.000000 3 H 1.091657 1.776242 0.000000 4 H 1.094555 1.774447 1.775654 0.000000 5 C 1.527878 2.162460 2.180781 2.157929 0.000000 6 C 2.586044 2.888712 2.822040 3.517114 1.546086 7 H 3.503270 3.879974 3.790844 4.300358 2.158798 8 C 3.173474 2.910051 3.473029 4.186974 2.602106 9 H 3.385275 2.960358 3.973150 4.244332 2.760540 10 H 2.901807 2.416906 3.039061 3.949324 2.896082 11 C 4.635490 4.398214 4.765594 5.675748 3.955279 12 H 4.892368 4.778938 4.778215 5.969668 4.311765 13 H 5.264113 4.818183 5.427760 6.294810 4.764254 14 H 5.195967 5.071380 5.427332 6.169752 4.228338 15 C 2.536725 2.793119 3.492488 2.759700 1.531056 16 H 3.494300 3.788172 4.339894 3.776531 2.184769 17 H 2.773947 2.583473 3.791676 3.076038 2.176548 18 H 2.789977 3.171752 3.778533 2.564183 2.154992 19 O 2.465919 3.415138 2.791854 2.652260 1.491924 20 O 2.799601 3.852534 2.574033 3.009945 2.394427 21 H 3.291539 4.200541 2.917209 3.815774 2.683454 22 O 3.020134 3.458195 2.684618 3.985286 2.487021 23 O 3.808162 4.506119 3.418310 4.564386 3.072335 6 7 8 9 10 6 C 0.000000 7 H 1.097182 0.000000 8 C 1.532153 2.177620 0.000000 9 H 2.149683 2.589316 1.095963 0.000000 10 H 2.154962 3.067930 1.097211 1.760151 0.000000 11 C 2.555159 2.725613 1.534371 2.163435 2.168958 12 H 2.820875 3.025035 2.184357 3.081346 2.538347 13 H 3.500879 3.753235 2.174177 2.500441 2.495487 14 H 2.831209 2.559822 2.184617 2.517756 3.086563 15 C 2.535104 2.739858 3.154365 2.745349 3.640594 16 H 2.713338 2.464929 3.394236 2.956069 4.141386 17 H 2.892892 3.248750 2.950125 2.244450 3.328607 18 H 3.471068 3.677948 4.188505 3.780525 4.548629 19 O 2.458971 2.605793 3.866816 4.115898 4.238001 20 O 3.007330 3.295985 4.434748 4.951317 4.604152 21 H 2.627114 2.800722 4.050527 4.755210 4.299175 22 O 1.464930 2.058180 2.371924 3.327880 2.558768 23 O 2.346094 2.395652 3.582566 4.437878 3.922537 11 12 13 14 15 11 C 0.000000 12 H 1.094190 0.000000 13 H 1.095781 1.772352 0.000000 14 H 1.097024 1.772660 1.771799 0.000000 15 C 4.469601 5.116544 5.137686 4.521743 0.000000 16 H 4.432220 5.117125 5.157834 4.216421 1.095494 17 H 4.289383 5.080273 4.744510 4.436608 1.093597 18 H 5.547989 6.155567 6.207244 5.609870 1.094695 19 O 5.001510 5.186009 5.943276 5.099978 2.329090 20 O 5.446358 5.358675 6.418587 5.677778 3.606224 21 H 4.782140 4.527607 5.805558 4.986372 4.010756 22 O 2.938107 2.625948 3.898492 3.402625 3.832610 23 O 3.964027 3.550817 5.008578 4.142036 4.370152 16 17 18 19 20 16 H 0.000000 17 H 1.779772 0.000000 18 H 1.774050 1.771970 0.000000 19 O 2.614301 3.317911 2.479371 0.000000 20 O 3.958097 4.490512 3.733598 1.381543 0.000000 21 H 4.194088 4.820549 4.413137 2.010386 1.178803 22 O 4.071273 4.245244 4.618464 2.947614 2.787181 23 O 4.416569 5.040437 5.009420 2.826932 2.344778 21 22 23 21 H 0.000000 22 O 2.007992 0.000000 23 O 1.201469 1.383023 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 -1.031462 -1.027887 1.447961 2 1 0 -0.292798 -1.703873 1.891391 3 1 0 -1.046445 -0.100950 2.024397 4 1 0 -2.016065 -1.500502 1.520374 5 6 0 -0.690795 -0.773109 -0.019501 6 6 0 0.624074 0.007610 -0.247494 7 1 0 0.710821 0.231725 -1.318034 8 6 0 1.893629 -0.677955 0.267991 9 1 0 1.903889 -1.712673 -0.093101 10 1 0 1.853329 -0.725700 1.363422 11 6 0 3.178125 0.033681 -0.176914 12 1 0 3.203009 1.068175 0.178692 13 1 0 4.058571 -0.483429 0.220763 14 1 0 3.263677 0.049097 -1.270488 15 6 0 -0.712878 -2.061260 -0.846733 16 1 0 -0.437689 -1.872886 -1.890234 17 1 0 -0.027567 -2.804981 -0.430580 18 1 0 -1.723360 -2.481990 -0.830379 19 8 0 -1.799580 -0.009490 -0.662399 20 8 0 -2.153812 1.121170 0.048086 21 1 0 -1.245539 1.849817 -0.135459 22 8 0 0.600266 1.303229 0.435751 23 8 0 -0.117873 2.232803 -0.294265 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6793314 1.1291945 0.8225605 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 619.4364622579 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 = 619.4205322179 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.71D-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. Restarting incremental Fock formation. SCF Done: E(UwB97XD) = -537.149681831 A.U. after 25 cycles NFock= 25 Conv=0.26D-08 -V/T= 2.0065 = 0.0000 = 0.0000 = 0.5000 = 0.7590 S= 0.5045 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7590, 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 0.13393155D+03 **** Warning!!: The largest beta MO coefficient is 0.13475935D+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= 2.10D-01 1.24D-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= 7.36D-03 1.72D-02. 66 vectors produced by pass 2 Test12= 8.08D-14 1.39D-09 XBig12= 3.45D-04 2.82D-03. 66 vectors produced by pass 3 Test12= 8.08D-14 1.39D-09 XBig12= 6.38D-06 3.43D-04. 66 vectors produced by pass 4 Test12= 8.08D-14 1.39D-09 XBig12= 8.83D-08 2.66D-05. 66 vectors produced by pass 5 Test12= 8.08D-14 1.39D-09 XBig12= 1.23D-09 3.05D-06. 66 vectors produced by pass 6 Test12= 8.08D-14 1.39D-09 XBig12= 1.66D-11 2.70D-07. 49 vectors produced by pass 7 Test12= 8.08D-14 1.39D-09 XBig12= 1.78D-13 2.61D-08. 15 vectors produced by pass 8 Test12= 8.08D-14 1.39D-09 XBig12= 1.19D-14 5.28D-09. 3 vectors produced by pass 9 Test12= 8.08D-14 1.39D-09 XBig12= 1.81D-15 1.98D-09. 3 vectors produced by pass 10 Test12= 8.08D-14 1.39D-09 XBig12= 1.64D-15 3.27D-09. 3 vectors produced by pass 11 Test12= 8.08D-14 1.39D-09 XBig12= 5.58D-15 4.02D-09. 1 vectors produced by pass 12 Test12= 8.08D-14 1.39D-09 XBig12= 1.41D-15 2.10D-09. InvSVY: IOpt=1 It= 1 EMax= 7.77D-16 Solved reduced A of dimension 536 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 -- -19.34822 -19.34503 -19.32901 -19.32749 -10.37621 Alpha occ. eigenvalues -- -10.36439 -10.30914 -10.30079 -10.29155 -10.28793 Alpha occ. eigenvalues -- -1.27348 -1.24657 -1.03341 -0.98039 -0.90615 Alpha occ. eigenvalues -- -0.87085 -0.81019 -0.79202 -0.72534 -0.67352 Alpha occ. eigenvalues -- -0.65386 -0.61444 -0.60609 -0.57645 -0.55603 Alpha occ. eigenvalues -- -0.55310 -0.53907 -0.52450 -0.50411 -0.49624 Alpha occ. eigenvalues -- -0.48846 -0.48069 -0.47619 -0.46131 -0.45026 Alpha occ. eigenvalues -- -0.44391 -0.43722 -0.38592 -0.38235 -0.37609 Alpha occ. eigenvalues -- -0.36501 Alpha virt. eigenvalues -- 0.02483 0.03372 0.03532 0.04262 0.05062 Alpha virt. eigenvalues -- 0.05325 0.05800 0.05937 0.06268 0.07521 Alpha virt. eigenvalues -- 0.07630 0.08138 0.08539 0.09700 0.10613 Alpha virt. eigenvalues -- 0.10953 0.11021 0.11206 0.11479 0.11943 Alpha virt. eigenvalues -- 0.12421 0.13131 0.13254 0.13776 0.14001 Alpha virt. eigenvalues -- 0.14325 0.14735 0.15100 0.15556 0.15986 Alpha virt. eigenvalues -- 0.16146 0.16422 0.17145 0.17738 0.18176 Alpha virt. eigenvalues -- 0.18809 0.19200 0.19831 0.20034 0.20549 Alpha virt. eigenvalues -- 0.20763 0.21538 0.22019 0.22411 0.23059 Alpha virt. eigenvalues -- 0.23376 0.24009 0.24526 0.24746 0.25121 Alpha virt. eigenvalues -- 0.25858 0.26350 0.26654 0.27200 0.27621 Alpha virt. eigenvalues -- 0.27805 0.28084 0.28777 0.29084 0.29945 Alpha virt. eigenvalues -- 0.30216 0.30709 0.30879 0.31420 0.31716 Alpha virt. eigenvalues -- 0.32571 0.33018 0.33578 0.34227 0.34549 Alpha virt. eigenvalues -- 0.34724 0.35084 0.35825 0.36178 0.36453 Alpha virt. eigenvalues -- 0.37027 0.37986 0.38117 0.38402 0.38650 Alpha virt. eigenvalues -- 0.38817 0.39122 0.39836 0.40377 0.40747 Alpha virt. eigenvalues -- 0.40933 0.41334 0.42019 0.42459 0.42591 Alpha virt. eigenvalues -- 0.42827 0.43496 0.43886 0.44171 0.44523 Alpha virt. eigenvalues -- 0.44975 0.45615 0.45850 0.46527 0.46719 Alpha virt. eigenvalues -- 0.47254 0.47773 0.48490 0.48954 0.49307 Alpha virt. eigenvalues -- 0.49990 0.50140 0.50579 0.51091 0.51479 Alpha virt. eigenvalues -- 0.51969 0.52129 0.53216 0.53331 0.53558 Alpha virt. eigenvalues -- 0.54083 0.54661 0.54849 0.55273 0.56371 Alpha virt. eigenvalues -- 0.57419 0.57723 0.58260 0.58623 0.58898 Alpha virt. eigenvalues -- 0.59478 0.60232 0.60740 0.61438 0.61663 Alpha virt. eigenvalues -- 0.62573 0.62728 0.63142 0.63765 0.63916 Alpha virt. eigenvalues -- 0.64657 0.64767 0.65590 0.66873 0.68056 Alpha virt. eigenvalues -- 0.68611 0.69272 0.70041 0.70317 0.70888 Alpha virt. eigenvalues -- 0.71475 0.72450 0.73137 0.73908 0.74896 Alpha virt. eigenvalues -- 0.75085 0.75941 0.76980 0.77078 0.77598 Alpha virt. eigenvalues -- 0.78762 0.78979 0.79587 0.80033 0.80745 Alpha virt. eigenvalues -- 0.81284 0.81709 0.81939 0.82418 0.82885 Alpha virt. eigenvalues -- 0.84128 0.84671 0.85061 0.85807 0.86145 Alpha virt. eigenvalues -- 0.86966 0.87779 0.87940 0.88337 0.88471 Alpha virt. eigenvalues -- 0.89493 0.90186 0.90403 0.90887 0.91706 Alpha virt. eigenvalues -- 0.91975 0.92403 0.93075 0.93534 0.94314 Alpha virt. eigenvalues -- 0.94804 0.94874 0.95510 0.96022 0.96588 Alpha virt. eigenvalues -- 0.97752 0.97853 0.98495 0.98770 1.00258 Alpha virt. eigenvalues -- 1.00844 1.01006 1.01508 1.02406 1.02769 Alpha virt. eigenvalues -- 1.03313 1.04196 1.05003 1.05463 1.06397 Alpha virt. eigenvalues -- 1.06753 1.07510 1.07897 1.08350 1.08874 Alpha virt. eigenvalues -- 1.09162 1.10046 1.10738 1.11776 1.12084 Alpha virt. eigenvalues -- 1.12454 1.12947 1.13801 1.14393 1.14882 Alpha virt. eigenvalues -- 1.15287 1.16594 1.17269 1.17757 1.18293 Alpha virt. eigenvalues -- 1.18724 1.19122 1.20310 1.20707 1.21487 Alpha virt. eigenvalues -- 1.22207 1.23390 1.24092 1.24520 1.25360 Alpha virt. eigenvalues -- 1.25961 1.26191 1.27012 1.27745 1.28439 Alpha virt. eigenvalues -- 1.29264 1.29613 1.30647 1.31946 1.32593 Alpha virt. eigenvalues -- 1.32732 1.33850 1.34239 1.35316 1.35464 Alpha virt. eigenvalues -- 1.36317 1.36897 1.37881 1.38651 1.39276 Alpha virt. eigenvalues -- 1.39728 1.40254 1.41237 1.41845 1.42358 Alpha virt. eigenvalues -- 1.43445 1.43927 1.44151 1.45856 1.46391 Alpha virt. eigenvalues -- 1.46701 1.46860 1.47905 1.48428 1.49351 Alpha virt. eigenvalues -- 1.50228 1.51212 1.51479 1.52481 1.52822 Alpha virt. eigenvalues -- 1.53033 1.54525 1.55067 1.55706 1.56578 Alpha virt. eigenvalues -- 1.56959 1.57280 1.57825 1.58105 1.59088 Alpha virt. eigenvalues -- 1.60083 1.60247 1.60686 1.61023 1.62247 Alpha virt. eigenvalues -- 1.62985 1.63270 1.63888 1.64322 1.64686 Alpha virt. eigenvalues -- 1.65486 1.66303 1.66708 1.67264 1.67774 Alpha virt. eigenvalues -- 1.69228 1.69680 1.70682 1.71016 1.71986 Alpha virt. eigenvalues -- 1.72583 1.73778 1.74528 1.74734 1.75600 Alpha virt. eigenvalues -- 1.76558 1.77240 1.78124 1.78521 1.78797 Alpha virt. eigenvalues -- 1.79645 1.80363 1.81030 1.81801 1.82219 Alpha virt. eigenvalues -- 1.83296 1.83936 1.84266 1.84687 1.85145 Alpha virt. eigenvalues -- 1.86319 1.86772 1.86888 1.88057 1.88108 Alpha virt. eigenvalues -- 1.89807 1.91261 1.92648 1.93035 1.93409 Alpha virt. eigenvalues -- 1.95289 1.96379 1.96565 1.96715 1.98405 Alpha virt. eigenvalues -- 1.99101 1.99638 2.00491 2.01444 2.02351 Alpha virt. eigenvalues -- 2.03295 2.05072 2.05313 2.06532 2.06951 Alpha virt. eigenvalues -- 2.08225 2.09439 2.10622 2.10929 2.11686 Alpha virt. eigenvalues -- 2.13701 2.14074 2.15270 2.16203 2.16865 Alpha virt. eigenvalues -- 2.17542 2.18471 2.18769 2.20088 2.20938 Alpha virt. eigenvalues -- 2.21174 2.21785 2.23887 2.24857 2.25135 Alpha virt. eigenvalues -- 2.26203 2.26638 2.27720 2.28429 2.29600 Alpha virt. eigenvalues -- 2.31272 2.32148 2.32612 2.33177 2.35548 Alpha virt. eigenvalues -- 2.36003 2.36438 2.37528 2.38501 2.40304 Alpha virt. eigenvalues -- 2.41032 2.41933 2.42835 2.44678 2.46352 Alpha virt. eigenvalues -- 2.46659 2.47320 2.51037 2.51884 2.53173 Alpha virt. eigenvalues -- 2.54406 2.57419 2.57703 2.59022 2.60872 Alpha virt. eigenvalues -- 2.61705 2.64070 2.64115 2.65859 2.66161 Alpha virt. eigenvalues -- 2.68014 2.71449 2.73960 2.74921 2.75599 Alpha virt. eigenvalues -- 2.77236 2.78091 2.80358 2.81409 2.82113 Alpha virt. eigenvalues -- 2.86280 2.86371 2.88547 2.89985 2.92607 Alpha virt. eigenvalues -- 2.94830 2.95918 2.98645 2.99132 3.00633 Alpha virt. eigenvalues -- 3.01179 3.03235 3.04561 3.07092 3.08535 Alpha virt. eigenvalues -- 3.11511 3.11953 3.14174 3.16809 3.18088 Alpha virt. eigenvalues -- 3.18523 3.20753 3.23430 3.24879 3.26202 Alpha virt. eigenvalues -- 3.27258 3.27926 3.29616 3.30951 3.31141 Alpha virt. eigenvalues -- 3.33607 3.34955 3.36086 3.37141 3.37429 Alpha virt. eigenvalues -- 3.38238 3.38945 3.40634 3.43387 3.44459 Alpha virt. eigenvalues -- 3.45138 3.46257 3.47584 3.49286 3.50035 Alpha virt. eigenvalues -- 3.50787 3.51944 3.52118 3.52660 3.53595 Alpha virt. eigenvalues -- 3.54195 3.55142 3.56015 3.58668 3.59243 Alpha virt. eigenvalues -- 3.60560 3.60885 3.62152 3.64191 3.64627 Alpha virt. eigenvalues -- 3.65735 3.66049 3.66954 3.67283 3.68143 Alpha virt. eigenvalues -- 3.68930 3.69885 3.70652 3.71801 3.74029 Alpha virt. eigenvalues -- 3.74968 3.75712 3.76749 3.77177 3.78731 Alpha virt. eigenvalues -- 3.79840 3.80840 3.81741 3.83157 3.84153 Alpha virt. eigenvalues -- 3.85439 3.85811 3.89364 3.89662 3.90743 Alpha virt. eigenvalues -- 3.91950 3.92547 3.94876 3.95192 3.96442 Alpha virt. eigenvalues -- 3.97739 3.99272 3.99854 4.00699 4.01645 Alpha virt. eigenvalues -- 4.02123 4.04008 4.05396 4.06290 4.07141 Alpha virt. eigenvalues -- 4.07898 4.08529 4.09800 4.11864 4.12373 Alpha virt. eigenvalues -- 4.13883 4.14552 4.15939 4.17015 4.18383 Alpha virt. eigenvalues -- 4.18901 4.19693 4.20592 4.22103 4.22810 Alpha virt. eigenvalues -- 4.23976 4.25214 4.27306 4.27608 4.29316 Alpha virt. eigenvalues -- 4.30544 4.31083 4.32117 4.34887 4.36715 Alpha virt. eigenvalues -- 4.38314 4.39874 4.41149 4.42132 4.42880 Alpha virt. eigenvalues -- 4.46199 4.46903 4.47851 4.50001 4.50259 Alpha virt. eigenvalues -- 4.51507 4.52541 4.54033 4.55823 4.57753 Alpha virt. eigenvalues -- 4.58236 4.60209 4.60906 4.61479 4.62342 Alpha virt. eigenvalues -- 4.64313 4.65284 4.66086 4.66778 4.67546 Alpha virt. eigenvalues -- 4.68355 4.70293 4.71861 4.72229 4.76236 Alpha virt. eigenvalues -- 4.77464 4.78880 4.79250 4.80206 4.82143 Alpha virt. eigenvalues -- 4.84145 4.86578 4.87747 4.89501 4.90465 Alpha virt. eigenvalues -- 4.91593 4.92218 4.94483 4.95509 4.95672 Alpha virt. eigenvalues -- 4.97173 4.98358 5.01515 5.02533 5.04681 Alpha virt. eigenvalues -- 5.05977 5.07120 5.07582 5.08904 5.10018 Alpha virt. eigenvalues -- 5.11360 5.12068 5.12866 5.14562 5.16320 Alpha virt. eigenvalues -- 5.17796 5.19372 5.21131 5.21698 5.22652 Alpha virt. eigenvalues -- 5.25261 5.26329 5.26708 5.27997 5.29249 Alpha virt. eigenvalues -- 5.32970 5.33391 5.34790 5.35957 5.37932 Alpha virt. eigenvalues -- 5.39472 5.42301 5.44259 5.44755 5.45726 Alpha virt. eigenvalues -- 5.49233 5.50263 5.51304 5.55201 5.55754 Alpha virt. eigenvalues -- 5.56043 5.58892 5.62575 5.66161 5.69454 Alpha virt. eigenvalues -- 5.72908 5.73230 5.74849 5.77835 5.81605 Alpha virt. eigenvalues -- 5.83654 5.85285 5.86534 5.89608 5.91500 Alpha virt. eigenvalues -- 5.92436 5.93824 5.95769 5.96949 5.98362 Alpha virt. eigenvalues -- 6.02691 6.05170 6.06025 6.08305 6.11079 Alpha virt. eigenvalues -- 6.19629 6.22500 6.30873 6.31325 6.32929 Alpha virt. eigenvalues -- 6.35399 6.41912 6.46208 6.47083 6.49921 Alpha virt. eigenvalues -- 6.50029 6.52254 6.55949 6.58167 6.60071 Alpha virt. eigenvalues -- 6.62880 6.63906 6.65482 6.66983 6.67454 Alpha virt. eigenvalues -- 6.69109 6.70544 6.74147 6.74510 6.77612 Alpha virt. eigenvalues -- 6.80561 6.85918 6.89583 6.93610 6.95232 Alpha virt. eigenvalues -- 6.96984 7.00355 7.03110 7.05077 7.06373 Alpha virt. eigenvalues -- 7.07430 7.08169 7.10119 7.11229 7.13838 Alpha virt. eigenvalues -- 7.18113 7.19021 7.31873 7.35232 7.38887 Alpha virt. eigenvalues -- 7.42642 7.46182 7.49262 7.50388 7.60440 Alpha virt. eigenvalues -- 7.81497 7.82571 7.94106 7.97974 8.08829 Alpha virt. eigenvalues -- 8.35939 8.44397 8.60893 14.18301 14.76457 Alpha virt. eigenvalues -- 15.52980 15.59105 17.29574 17.47306 17.85239 Alpha virt. eigenvalues -- 17.99811 18.20249 19.47645 Beta occ. eigenvalues -- -19.34425 -19.34100 -19.31886 -19.31780 -10.37624 Beta occ. eigenvalues -- -10.36444 -10.30917 -10.30080 -10.29150 -10.28791 Beta occ. eigenvalues -- -1.25758 -1.23062 -1.01801 -0.96018 -0.89999 Beta occ. eigenvalues -- -0.86713 -0.80977 -0.78942 -0.72285 -0.66770 Beta occ. eigenvalues -- -0.63820 -0.60693 -0.59100 -0.57080 -0.55134 Beta occ. eigenvalues -- -0.54440 -0.52152 -0.50726 -0.49868 -0.48874 Beta occ. eigenvalues -- -0.48470 -0.47684 -0.46631 -0.44974 -0.44767 Beta occ. eigenvalues -- -0.44219 -0.43549 -0.37442 -0.36988 -0.33438 Beta virt. eigenvalues -- -0.10174 0.02485 0.03380 0.03529 0.04278 Beta virt. eigenvalues -- 0.05062 0.05326 0.05836 0.05940 0.06258 Beta virt. eigenvalues -- 0.07531 0.07654 0.08132 0.08574 0.09830 Beta virt. eigenvalues -- 0.10728 0.11013 0.11046 0.11360 0.11615 Beta virt. eigenvalues -- 0.11944 0.12741 0.13169 0.13498 0.13921 Beta virt. eigenvalues -- 0.14022 0.14370 0.14832 0.15165 0.15577 Beta virt. eigenvalues -- 0.16033 0.16309 0.16508 0.17199 0.17745 Beta virt. eigenvalues -- 0.18225 0.19005 0.19245 0.19874 0.20064 Beta virt. eigenvalues -- 0.20697 0.20950 0.21608 0.22052 0.22467 Beta virt. eigenvalues -- 0.23072 0.23523 0.24049 0.24574 0.24761 Beta virt. eigenvalues -- 0.25177 0.25915 0.26378 0.26653 0.27218 Beta virt. eigenvalues -- 0.27687 0.27846 0.28128 0.28801 0.29150 Beta virt. eigenvalues -- 0.29994 0.30256 0.30810 0.30917 0.31493 Beta virt. eigenvalues -- 0.31784 0.32591 0.33164 0.33630 0.34281 Beta virt. eigenvalues -- 0.34589 0.34734 0.35153 0.35878 0.36203 Beta virt. eigenvalues -- 0.36582 0.37208 0.38024 0.38174 0.38435 Beta virt. eigenvalues -- 0.38672 0.39014 0.39203 0.40026 0.40418 Beta virt. eigenvalues -- 0.40784 0.40974 0.41471 0.42053 0.42484 Beta virt. eigenvalues -- 0.42625 0.43064 0.43551 0.43926 0.44196 Beta virt. eigenvalues -- 0.44672 0.45020 0.45748 0.45923 0.46649 Beta virt. eigenvalues -- 0.46772 0.47276 0.47818 0.48525 0.49001 Beta virt. eigenvalues -- 0.49322 0.50049 0.50155 0.50970 0.51128 Beta virt. eigenvalues -- 0.51545 0.52044 0.52167 0.53258 0.53401 Beta virt. eigenvalues -- 0.53571 0.54108 0.54712 0.54900 0.55293 Beta virt. eigenvalues -- 0.56396 0.57448 0.57748 0.58290 0.58643 Beta virt. eigenvalues -- 0.58964 0.59530 0.60275 0.60769 0.61509 Beta virt. eigenvalues -- 0.61712 0.62645 0.62781 0.63216 0.63871 Beta virt. eigenvalues -- 0.63951 0.64714 0.64814 0.65663 0.66952 Beta virt. eigenvalues -- 0.68094 0.68651 0.69338 0.70104 0.70330 Beta virt. eigenvalues -- 0.70925 0.71504 0.72483 0.73193 0.73938 Beta virt. eigenvalues -- 0.74947 0.75150 0.75995 0.77000 0.77104 Beta virt. eigenvalues -- 0.77697 0.78836 0.79014 0.79663 0.80041 Beta virt. eigenvalues -- 0.80772 0.81318 0.81784 0.81961 0.82462 Beta virt. eigenvalues -- 0.82886 0.84149 0.84699 0.85114 0.85868 Beta virt. eigenvalues -- 0.86201 0.87015 0.87813 0.87989 0.88407 Beta virt. eigenvalues -- 0.88549 0.89530 0.90227 0.90450 0.90916 Beta virt. eigenvalues -- 0.91759 0.92081 0.92470 0.93129 0.93585 Beta virt. eigenvalues -- 0.94423 0.94863 0.94930 0.95585 0.96065 Beta virt. eigenvalues -- 0.96656 0.97787 0.97910 0.98543 0.98784 Beta virt. eigenvalues -- 1.00366 1.00902 1.01122 1.01800 1.02492 Beta virt. eigenvalues -- 1.02848 1.03406 1.04260 1.05058 1.05520 Beta virt. eigenvalues -- 1.06449 1.06998 1.07567 1.07963 1.08376 Beta virt. eigenvalues -- 1.08943 1.09220 1.10091 1.10816 1.11807 Beta virt. eigenvalues -- 1.12133 1.12515 1.12997 1.13852 1.14443 Beta virt. eigenvalues -- 1.14910 1.15309 1.16630 1.17294 1.17792 Beta virt. eigenvalues -- 1.18333 1.18784 1.19175 1.20370 1.20789 Beta virt. eigenvalues -- 1.21533 1.22262 1.23544 1.24169 1.24665 Beta virt. eigenvalues -- 1.25392 1.26008 1.26253 1.27084 1.27801 Beta virt. eigenvalues -- 1.28480 1.29304 1.29652 1.30682 1.31982 Beta virt. eigenvalues -- 1.32628 1.32774 1.34094 1.34288 1.35392 Beta virt. eigenvalues -- 1.35504 1.36360 1.36935 1.37929 1.38720 Beta virt. eigenvalues -- 1.39311 1.39774 1.40277 1.41342 1.41926 Beta virt. eigenvalues -- 1.42402 1.43571 1.43986 1.44251 1.45906 Beta virt. eigenvalues -- 1.46516 1.46821 1.46918 1.47969 1.48482 Beta virt. eigenvalues -- 1.49470 1.50354 1.51263 1.51543 1.52540 Beta virt. eigenvalues -- 1.52902 1.53121 1.54588 1.55113 1.55762 Beta virt. eigenvalues -- 1.56646 1.56988 1.57340 1.57855 1.58203 Beta virt. eigenvalues -- 1.59155 1.60113 1.60300 1.60726 1.61071 Beta virt. eigenvalues -- 1.62306 1.63038 1.63310 1.63941 1.64363 Beta virt. eigenvalues -- 1.64736 1.65531 1.66345 1.66759 1.67310 Beta virt. eigenvalues -- 1.67813 1.69350 1.69760 1.70779 1.71103 Beta virt. eigenvalues -- 1.72043 1.72645 1.73906 1.74595 1.74854 Beta virt. eigenvalues -- 1.75637 1.76621 1.77279 1.78288 1.78592 Beta virt. eigenvalues -- 1.78898 1.79767 1.80438 1.81099 1.81984 Beta virt. eigenvalues -- 1.82329 1.83358 1.84293 1.84507 1.84729 Beta virt. eigenvalues -- 1.85504 1.86423 1.86881 1.86936 1.88155 Beta virt. eigenvalues -- 1.88242 1.89914 1.91338 1.92751 1.93084 Beta virt. eigenvalues -- 1.93476 1.95371 1.96604 1.96704 1.96804 Beta virt. eigenvalues -- 1.98459 1.99178 1.99746 2.00554 2.01512 Beta virt. eigenvalues -- 2.02417 2.03399 2.05155 2.05399 2.06605 Beta virt. eigenvalues -- 2.07098 2.08369 2.09539 2.10730 2.11053 Beta virt. eigenvalues -- 2.11722 2.13771 2.14251 2.15444 2.16306 Beta virt. eigenvalues -- 2.16993 2.17646 2.18567 2.19138 2.20271 Beta virt. eigenvalues -- 2.21163 2.21456 2.21959 2.24077 2.24988 Beta virt. eigenvalues -- 2.25347 2.26410 2.26794 2.27915 2.28671 Beta virt. eigenvalues -- 2.29850 2.31524 2.32321 2.32749 2.33290 Beta virt. eigenvalues -- 2.35729 2.36160 2.36735 2.37757 2.38711 Beta virt. eigenvalues -- 2.40707 2.41271 2.42193 2.43191 2.45147 Beta virt. eigenvalues -- 2.46592 2.46882 2.47556 2.51222 2.52186 Beta virt. eigenvalues -- 2.53336 2.54645 2.57735 2.57980 2.59414 Beta virt. eigenvalues -- 2.61169 2.61950 2.64369 2.64636 2.66163 Beta virt. eigenvalues -- 2.66515 2.68446 2.71774 2.74283 2.75241 Beta virt. eigenvalues -- 2.75904 2.77475 2.78430 2.80677 2.81673 Beta virt. eigenvalues -- 2.82429 2.86634 2.86681 2.88872 2.90316 Beta virt. eigenvalues -- 2.92935 2.95138 2.96213 2.98976 2.99453 Beta virt. eigenvalues -- 3.00933 3.01523 3.03464 3.04924 3.07335 Beta virt. eigenvalues -- 3.08829 3.12011 3.12130 3.14518 3.17077 Beta virt. eigenvalues -- 3.18299 3.18881 3.20951 3.23830 3.25069 Beta virt. eigenvalues -- 3.26474 3.27520 3.28048 3.29982 3.31075 Beta virt. eigenvalues -- 3.31576 3.33657 3.35291 3.36261 3.37356 Beta virt. eigenvalues -- 3.37594 3.38310 3.39127 3.40761 3.43568 Beta virt. eigenvalues -- 3.44539 3.45215 3.46325 3.47723 3.49413 Beta virt. eigenvalues -- 3.50127 3.50855 3.51989 3.52315 3.52757 Beta virt. eigenvalues -- 3.53672 3.54307 3.55204 3.56063 3.58739 Beta virt. eigenvalues -- 3.59301 3.60600 3.60944 3.62192 3.64249 Beta virt. eigenvalues -- 3.64686 3.65787 3.66076 3.67024 3.67340 Beta virt. eigenvalues -- 3.68211 3.68997 3.69915 3.70691 3.71849 Beta virt. eigenvalues -- 3.74052 3.75006 3.75764 3.76816 3.77222 Beta virt. eigenvalues -- 3.78755 3.79870 3.80860 3.81830 3.83199 Beta virt. eigenvalues -- 3.84187 3.85465 3.85871 3.89404 3.89715 Beta virt. eigenvalues -- 3.90778 3.92001 3.92562 3.94901 3.95238 Beta virt. eigenvalues -- 3.96477 3.97743 3.99305 3.99886 4.00748 Beta virt. eigenvalues -- 4.01654 4.02139 4.04026 4.05399 4.06297 Beta virt. eigenvalues -- 4.07168 4.07903 4.08534 4.09854 4.11951 Beta virt. eigenvalues -- 4.12363 4.13835 4.14603 4.16017 4.17067 Beta virt. eigenvalues -- 4.18409 4.18936 4.19792 4.20624 4.22110 Beta virt. eigenvalues -- 4.22810 4.24050 4.25266 4.27341 4.27623 Beta virt. eigenvalues -- 4.29334 4.30520 4.31205 4.32154 4.34961 Beta virt. eigenvalues -- 4.36769 4.38315 4.40085 4.41269 4.42728 Beta virt. eigenvalues -- 4.42972 4.46754 4.47114 4.47940 4.50029 Beta virt. eigenvalues -- 4.50352 4.51607 4.52748 4.54144 4.55992 Beta virt. eigenvalues -- 4.57848 4.58261 4.60283 4.61040 4.61485 Beta virt. eigenvalues -- 4.62580 4.64615 4.65406 4.66175 4.66871 Beta virt. eigenvalues -- 4.67723 4.68470 4.70441 4.71940 4.72347 Beta virt. eigenvalues -- 4.76424 4.77836 4.78889 4.79240 4.80408 Beta virt. eigenvalues -- 4.82197 4.84172 4.86657 4.87772 4.89575 Beta virt. eigenvalues -- 4.90530 4.91739 4.92318 4.94522 4.95589 Beta virt. eigenvalues -- 4.95978 4.97379 4.98461 5.01634 5.02601 Beta virt. eigenvalues -- 5.04707 5.06158 5.07330 5.07697 5.08961 Beta virt. eigenvalues -- 5.10084 5.11473 5.12107 5.12932 5.14949 Beta virt. eigenvalues -- 5.16367 5.17841 5.19465 5.21281 5.21753 Beta virt. eigenvalues -- 5.22705 5.25295 5.26382 5.26763 5.28043 Beta virt. eigenvalues -- 5.29301 5.33015 5.33462 5.34921 5.36027 Beta virt. eigenvalues -- 5.38042 5.39498 5.42329 5.44291 5.44811 Beta virt. eigenvalues -- 5.45785 5.49281 5.50350 5.51349 5.55262 Beta virt. eigenvalues -- 5.55819 5.56089 5.58960 5.62717 5.66251 Beta virt. eigenvalues -- 5.70117 5.73167 5.73476 5.76047 5.78584 Beta virt. eigenvalues -- 5.81668 5.83945 5.85507 5.86725 5.89765 Beta virt. eigenvalues -- 5.91632 5.92573 5.93915 5.95880 5.97019 Beta virt. eigenvalues -- 5.98421 6.02764 6.05421 6.06164 6.08518 Beta virt. eigenvalues -- 6.11343 6.20428 6.23776 6.31806 6.32123 Beta virt. eigenvalues -- 6.33687 6.36148 6.43579 6.47094 6.47970 Beta virt. eigenvalues -- 6.50225 6.50731 6.53686 6.56592 6.58572 Beta virt. eigenvalues -- 6.60392 6.63868 6.64587 6.66092 6.67486 Beta virt. eigenvalues -- 6.67833 6.69695 6.71038 6.74741 6.75435 Beta virt. eigenvalues -- 6.78527 6.81993 6.87867 6.90879 6.95603 Beta virt. eigenvalues -- 6.96370 6.98398 7.01747 7.05010 7.06890 Beta virt. eigenvalues -- 7.07876 7.08747 7.09262 7.11492 7.12554 Beta virt. eigenvalues -- 7.15265 7.19395 7.21064 7.33935 7.36782 Beta virt. eigenvalues -- 7.40639 7.43803 7.47799 7.51100 7.52328 Beta virt. eigenvalues -- 7.62469 7.82217 7.83419 7.95451 7.99432 Beta virt. eigenvalues -- 8.10948 8.36642 8.44944 8.62920 14.19663 Beta virt. eigenvalues -- 14.77696 15.53545 15.59715 17.29579 17.47325 Beta virt. eigenvalues -- 17.85262 17.99820 18.20255 19.47652 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.945060 0.332736 0.414443 0.526805 -0.641847 -0.271292 2 H 0.332736 0.384943 -0.012983 0.001622 0.039626 0.019109 3 H 0.414443 -0.012983 0.376305 -0.004348 -0.041962 -0.104820 4 H 0.526805 0.001622 -0.004348 0.430990 -0.127130 0.005782 5 C -0.641847 0.039626 -0.041962 -0.127130 8.043000 -1.032376 6 C -0.271292 0.019109 -0.104820 0.005782 -1.032376 7.062056 7 H 0.009004 0.010108 -0.010088 0.002192 -0.342314 0.450568 8 C 0.009868 -0.002794 0.004232 0.007945 0.138728 -0.360454 9 H 0.017612 0.003689 0.000237 0.001491 -0.058801 0.013765 10 H -0.008070 -0.014390 -0.000927 -0.000215 -0.034257 -0.089739 11 C -0.000182 0.000266 0.000443 0.000734 -0.027606 0.025564 12 H 0.001149 0.000197 0.000092 0.000118 0.014055 -0.035330 13 H 0.000376 -0.000530 -0.000097 0.000079 -0.005067 -0.007863 14 H 0.002384 -0.000298 0.000178 0.000231 0.012734 -0.016190 15 C -0.053352 -0.038081 0.028538 -0.045728 -0.803231 -0.152555 16 H 0.036096 -0.002157 0.004168 -0.000143 -0.090970 -0.087803 17 H -0.017100 0.001813 -0.000347 0.001251 -0.004070 0.006323 18 H -0.056801 -0.004779 -0.000880 -0.016298 -0.156828 0.030229 19 O 0.060088 -0.007889 0.008364 -0.000088 -0.609177 0.204726 20 O 0.002695 0.000966 -0.007182 0.001812 -0.223512 0.134601 21 H 0.005397 -0.002956 0.003312 -0.000483 0.011904 -0.041210 22 O 0.026569 -0.002339 0.008815 0.007198 -0.032727 -0.133826 23 O 0.006297 0.000477 0.008843 -0.000888 0.116035 -0.217367 7 8 9 10 11 12 1 C 0.009004 0.009868 0.017612 -0.008070 -0.000182 0.001149 2 H 0.010108 -0.002794 0.003689 -0.014390 0.000266 0.000197 3 H -0.010088 0.004232 0.000237 -0.000927 0.000443 0.000092 4 H 0.002192 0.007945 0.001491 -0.000215 0.000734 0.000118 5 C -0.342314 0.138728 -0.058801 -0.034257 -0.027606 0.014055 6 C 0.450568 -0.360454 0.013765 -0.089739 0.025564 -0.035330 7 H 0.883563 -0.149239 0.030991 -0.013826 -0.024669 -0.009360 8 C -0.149239 6.111840 0.358125 0.529271 -0.103473 0.011740 9 H 0.030991 0.358125 0.386333 -0.030609 -0.030344 -0.000229 10 H -0.013826 0.529271 -0.030609 0.515182 -0.043240 -0.008001 11 C -0.024669 -0.103473 -0.030344 -0.043240 6.077482 0.380765 12 H -0.009360 0.011740 -0.000229 -0.008001 0.380765 0.343769 13 H -0.006215 -0.027169 -0.006117 0.004004 0.428068 -0.005223 14 H -0.019126 0.008632 -0.007228 -0.002235 0.386608 0.011577 15 C -0.155495 -0.014356 -0.005353 0.012891 -0.002404 -0.000617 16 H -0.059725 0.006697 -0.006281 0.001807 0.000936 0.000301 17 H 0.024324 -0.026757 -0.002110 -0.002080 -0.000942 -0.000439 18 H -0.011814 0.004254 -0.000842 0.002045 -0.000577 -0.000027 19 O 0.084976 -0.014630 0.006611 0.001948 -0.001304 -0.000268 20 O 0.012402 -0.010173 -0.000125 -0.001662 0.002966 0.000001 21 H -0.010081 0.007934 0.000411 -0.000278 0.000750 0.000190 22 O -0.089073 0.056619 -0.003607 0.028957 -0.002610 -0.009480 23 O 0.029888 -0.006205 -0.000428 -0.007766 0.002624 -0.000612 13 14 15 16 17 18 1 C 0.000376 0.002384 -0.053352 0.036096 -0.017100 -0.056801 2 H -0.000530 -0.000298 -0.038081 -0.002157 0.001813 -0.004779 3 H -0.000097 0.000178 0.028538 0.004168 -0.000347 -0.000880 4 H 0.000079 0.000231 -0.045728 -0.000143 0.001251 -0.016298 5 C -0.005067 0.012734 -0.803231 -0.090970 -0.004070 -0.156828 6 C -0.007863 -0.016190 -0.152555 -0.087803 0.006323 0.030229 7 H -0.006215 -0.019126 -0.155495 -0.059725 0.024324 -0.011814 8 C -0.027169 0.008632 -0.014356 0.006697 -0.026757 0.004254 9 H -0.006117 -0.007228 -0.005353 -0.006281 -0.002110 -0.000842 10 H 0.004004 -0.002235 0.012891 0.001807 -0.002080 0.002045 11 C 0.428068 0.386608 -0.002404 0.000936 -0.000942 -0.000577 12 H -0.005223 0.011577 -0.000617 0.000301 -0.000439 -0.000027 13 H 0.357858 0.000622 0.001807 0.000098 0.000071 0.000043 14 H 0.000622 0.362603 0.000926 0.001991 -0.000384 -0.000103 15 C 0.001807 0.000926 7.181789 0.494600 0.326679 0.537765 16 H 0.000098 0.001991 0.494600 0.464362 -0.047561 0.017363 17 H 0.000071 -0.000384 0.326679 -0.047561 0.411043 -0.022580 18 H 0.000043 -0.000103 0.537765 0.017363 -0.022580 0.446178 19 O -0.000150 -0.000705 0.024345 0.017606 -0.004254 0.039922 20 O 0.000131 -0.000085 0.002964 -0.006827 0.002344 -0.005728 21 H 0.000128 -0.000075 0.013617 -0.000042 -0.000359 0.000863 22 O 0.005334 -0.001343 0.005746 0.004222 0.006116 -0.004944 23 O -0.000226 -0.001292 -0.011973 -0.003861 -0.000262 -0.000479 19 20 21 22 23 1 C 0.060088 0.002695 0.005397 0.026569 0.006297 2 H -0.007889 0.000966 -0.002956 -0.002339 0.000477 3 H 0.008364 -0.007182 0.003312 0.008815 0.008843 4 H -0.000088 0.001812 -0.000483 0.007198 -0.000888 5 C -0.609177 -0.223512 0.011904 -0.032727 0.116035 6 C 0.204726 0.134601 -0.041210 -0.133826 -0.217367 7 H 0.084976 0.012402 -0.010081 -0.089073 0.029888 8 C -0.014630 -0.010173 0.007934 0.056619 -0.006205 9 H 0.006611 -0.000125 0.000411 -0.003607 -0.000428 10 H 0.001948 -0.001662 -0.000278 0.028957 -0.007766 11 C -0.001304 0.002966 0.000750 -0.002610 0.002624 12 H -0.000268 0.000001 0.000190 -0.009480 -0.000612 13 H -0.000150 0.000131 0.000128 0.005334 -0.000226 14 H -0.000705 -0.000085 -0.000075 -0.001343 -0.001292 15 C 0.024345 0.002964 0.013617 0.005746 -0.011973 16 H 0.017606 -0.006827 -0.000042 0.004222 -0.003861 17 H -0.004254 0.002344 -0.000359 0.006116 -0.000262 18 H 0.039922 -0.005728 0.000863 -0.004944 -0.000479 19 O 8.849737 -0.252775 0.020368 0.012670 0.014217 20 O -0.252775 8.929992 0.073673 0.018433 -0.225223 21 H 0.020368 0.073673 0.522278 0.008071 0.058550 22 O 0.012670 0.018433 0.008071 8.760203 -0.220260 23 O 0.014217 -0.225223 0.058550 -0.220260 8.900200 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.014893 0.000277 -0.000918 0.007721 -0.067680 0.048560 2 H 0.000277 -0.000573 -0.000765 -0.000763 0.002957 -0.003446 3 H -0.000918 -0.000765 0.000262 -0.000699 -0.000462 0.004884 4 H 0.007721 -0.000763 -0.000699 0.007882 -0.031713 0.013097 5 C -0.067680 0.002957 -0.000462 -0.031713 0.246349 -0.157827 6 C 0.048560 -0.003446 0.004884 0.013097 -0.157827 0.093353 7 H 0.002051 -0.000240 0.000317 0.000099 0.006773 -0.010964 8 C -0.003538 0.000913 -0.000900 -0.000050 0.004923 0.002495 9 H 0.002455 0.000058 -0.000035 0.000431 -0.013893 0.012848 10 H -0.001938 0.000660 0.000357 -0.000353 0.007647 -0.003215 11 C 0.001356 0.000071 -0.000033 0.000205 -0.011011 0.013599 12 H 0.000092 -0.000006 0.000031 0.000000 -0.001333 0.002166 13 H -0.000161 -0.000060 -0.000049 0.000028 0.002842 -0.004585 14 H -0.000194 -0.000008 -0.000036 0.000013 0.000872 -0.001924 15 C -0.005084 0.001217 -0.000450 -0.000557 0.026074 -0.009432 16 H -0.000115 0.000006 -0.000047 0.000114 -0.002816 0.004794 17 H -0.000296 -0.000354 0.000043 -0.000214 0.003989 -0.004601 18 H 0.002068 0.000106 0.000120 0.001073 -0.011769 0.006371 19 O 0.001978 -0.000122 0.000308 0.006891 -0.017270 -0.010840 20 O 0.002066 -0.000029 -0.002012 -0.002342 -0.018659 0.032907 21 H -0.001040 0.000506 -0.000696 -0.000573 0.000232 0.007437 22 O 0.006957 -0.000340 -0.002640 0.001063 -0.018320 0.003513 23 O -0.009172 -0.000194 0.000717 -0.001719 0.052084 -0.044392 7 8 9 10 11 12 1 C 0.002051 -0.003538 0.002455 -0.001938 0.001356 0.000092 2 H -0.000240 0.000913 0.000058 0.000660 0.000071 -0.000006 3 H 0.000317 -0.000900 -0.000035 0.000357 -0.000033 0.000031 4 H 0.000099 -0.000050 0.000431 -0.000353 0.000205 0.000000 5 C 0.006773 0.004923 -0.013893 0.007647 -0.011011 -0.001333 6 C -0.010964 0.002495 0.012848 -0.003215 0.013599 0.002166 7 H 0.005619 0.002902 -0.001253 0.001038 0.000424 -0.000028 8 C 0.002902 -0.008442 -0.002123 -0.001012 -0.002388 -0.000710 9 H -0.001253 -0.002123 0.002985 0.000488 0.002130 0.000262 10 H 0.001038 -0.001012 0.000488 -0.004824 -0.001044 0.000083 11 C 0.000424 -0.002388 0.002130 -0.001044 0.001671 0.000497 12 H -0.000028 -0.000710 0.000262 0.000083 0.000497 -0.000108 13 H 0.000240 0.000645 -0.001755 0.001053 -0.001822 -0.000374 14 H -0.000061 0.000501 -0.000322 0.000202 -0.000688 -0.000488 15 C 0.000100 -0.002660 -0.000530 -0.000127 0.000018 0.000076 16 H 0.001297 -0.000493 0.000062 -0.000082 0.000041 0.000002 17 H -0.001019 0.001337 -0.000773 0.000588 -0.000175 -0.000011 18 H -0.000221 -0.000083 0.000401 -0.000209 0.000131 0.000005 19 O 0.001070 0.001252 0.000173 -0.000097 -0.000419 -0.000038 20 O -0.001411 -0.000125 0.000816 -0.000213 0.001512 0.000095 21 H 0.000715 -0.003136 -0.000175 -0.000238 0.000174 0.000060 22 O -0.001366 0.005087 -0.001536 -0.000676 -0.004604 0.000193 23 O -0.000489 0.005178 -0.000289 0.000893 0.000641 0.000309 13 14 15 16 17 18 1 C -0.000161 -0.000194 -0.005084 -0.000115 -0.000296 0.002068 2 H -0.000060 -0.000008 0.001217 0.000006 -0.000354 0.000106 3 H -0.000049 -0.000036 -0.000450 -0.000047 0.000043 0.000120 4 H 0.000028 0.000013 -0.000557 0.000114 -0.000214 0.001073 5 C 0.002842 0.000872 0.026074 -0.002816 0.003989 -0.011769 6 C -0.004585 -0.001924 -0.009432 0.004794 -0.004601 0.006371 7 H 0.000240 -0.000061 0.000100 0.001297 -0.001019 -0.000221 8 C 0.000645 0.000501 -0.002660 -0.000493 0.001337 -0.000083 9 H -0.001755 -0.000322 -0.000530 0.000062 -0.000773 0.000401 10 H 0.001053 0.000202 -0.000127 -0.000082 0.000588 -0.000209 11 C -0.001822 -0.000688 0.000018 0.000041 -0.000175 0.000131 12 H -0.000374 -0.000488 0.000076 0.000002 -0.000011 0.000005 13 H 0.002493 0.000847 -0.000152 -0.000034 0.000100 0.000021 14 H 0.000847 -0.000248 0.000020 -0.000056 0.000061 0.000015 15 C -0.000152 0.000020 -0.004390 -0.000495 0.002724 -0.003264 16 H -0.000034 -0.000056 -0.000495 -0.003117 0.002236 -0.001015 17 H 0.000100 0.000061 0.002724 0.002236 -0.004733 0.001548 18 H 0.000021 0.000015 -0.003264 -0.001015 0.001548 0.001659 19 O 0.000022 0.000042 -0.001693 -0.000331 -0.000220 0.003396 20 O -0.000004 0.000039 0.003523 0.000435 -0.000294 0.000658 21 H -0.000011 -0.000100 -0.003244 -0.000121 -0.000058 -0.000244 22 O 0.001378 0.001550 0.000136 -0.000179 -0.000007 0.000114 23 O -0.000098 -0.000064 0.001595 -0.000199 0.000302 -0.000146 19 20 21 22 23 1 C 0.001978 0.002066 -0.001040 0.006957 -0.009172 2 H -0.000122 -0.000029 0.000506 -0.000340 -0.000194 3 H 0.000308 -0.002012 -0.000696 -0.002640 0.000717 4 H 0.006891 -0.002342 -0.000573 0.001063 -0.001719 5 C -0.017270 -0.018659 0.000232 -0.018320 0.052084 6 C -0.010840 0.032907 0.007437 0.003513 -0.044392 7 H 0.001070 -0.001411 0.000715 -0.001366 -0.000489 8 C 0.001252 -0.000125 -0.003136 0.005087 0.005178 9 H 0.000173 0.000816 -0.000175 -0.001536 -0.000289 10 H -0.000097 -0.000213 -0.000238 -0.000676 0.000893 11 C -0.000419 0.001512 0.000174 -0.004604 0.000641 12 H -0.000038 0.000095 0.000060 0.000193 0.000309 13 H 0.000022 -0.000004 -0.000011 0.001378 -0.000098 14 H 0.000042 0.000039 -0.000100 0.001550 -0.000064 15 C -0.001693 0.003523 -0.003244 0.000136 0.001595 16 H -0.000331 0.000435 -0.000121 -0.000179 -0.000199 17 H -0.000220 -0.000294 -0.000058 -0.000007 0.000302 18 H 0.003396 0.000658 -0.000244 0.000114 -0.000146 19 O 0.210509 -0.062698 -0.007828 0.001029 0.015638 20 O -0.062698 0.476847 0.039914 0.012548 -0.092501 21 H -0.007828 0.039914 -0.143090 -0.006177 0.031526 22 O 0.001029 0.012548 -0.006177 0.199092 -0.059477 23 O 0.015638 -0.092501 0.031526 -0.059477 0.512565 Mulliken charges and spin densities: 1 2 1 C -1.347936 0.000339 2 H 0.293644 -0.000130 3 H 0.325666 -0.002704 4 H 0.207071 -0.000367 5 C 1.855794 0.001990 6 C 0.598105 -0.005203 7 H 0.363011 0.005593 8 C -0.540632 -0.000426 9 H 0.332807 0.000422 10 H 0.161190 -0.001019 11 C -1.069856 0.000286 12 H 0.305632 0.000776 13 H 0.260040 0.000564 14 H 0.260579 -0.000026 15 C -1.348522 0.003405 16 H 0.255124 -0.000113 17 H 0.349282 0.000173 18 H 0.204017 0.000735 19 O -0.454338 0.140751 20 O -0.449686 0.391073 21 H 0.328039 -0.086165 22 O -0.448744 0.137337 23 O -0.440287 0.412709 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.521556 -0.002861 5 C 1.855794 0.001990 6 C 0.961116 0.000390 8 C -0.046635 -0.001022 11 C -0.243605 0.001600 15 C -0.540099 0.004199 19 O -0.454338 0.140751 20 O -0.121647 0.304909 22 O -0.448744 0.137337 23 O -0.440287 0.412709 APT charges: 1 1 C -2.189885 2 H 0.608506 3 H 0.437310 4 H 0.830730 5 C 1.619046 6 C -0.225603 7 H 0.661780 8 C -0.666779 9 H 0.608503 10 H 0.490683 11 C -2.594287 12 H 0.486554 13 H 1.028005 14 H 0.585061 15 C -2.651300 16 H 0.539259 17 H 0.695364 18 H 0.742468 19 O -0.209572 20 O -0.563596 21 H 0.575237 22 O -0.244633 23 O -0.562850 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.313340 5 C 1.619046 6 C 0.436177 8 C 0.432407 11 C -0.494667 15 C -0.674209 19 O -0.209572 20 O 0.011641 22 O -0.244633 23 O -0.562850 Electronic spatial extent (au): = 1545.6170 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.0623 Y= -3.6272 Z= 0.2107 Tot= 4.1778 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.7720 YY= -62.9620 ZZ= -60.8778 XY= 0.6285 XZ= -1.7192 YZ= -0.1722 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.2347 YY= -0.4247 ZZ= 1.6594 XY= 0.6285 XZ= -1.7192 YZ= -0.1722 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.2873 YYY= 3.6317 ZZZ= -1.8000 XYY= -8.0812 XXY= -1.1932 XXZ= 3.5926 XZZ= -2.5272 YZZ= 3.3482 YYZ= -0.9195 XYZ= -0.8258 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1084.6554 YYYY= -662.6469 ZZZZ= -258.9473 XXXY= 6.3194 XXXZ= 3.0788 YYYX= -12.5017 YYYZ= 1.6813 ZZZX= 1.4698 ZZZY= 1.7697 XXYY= -278.1833 XXZZ= -223.0295 YYZZ= -153.2234 XXYZ= -2.2110 YYXZ= 3.7600 ZZXY= -2.7759 N-N= 6.194205322179D+02 E-N=-2.496052965670D+03 KE= 5.336653700217D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 125.622 6.703 117.460 3.883 1.779 97.189 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00182 2.04274 0.72890 0.68138 2 H(1) -0.00012 -0.55388 -0.19764 -0.18476 3 H(1) -0.00005 -0.22086 -0.07881 -0.07367 4 H(1) -0.00008 -0.34675 -0.12373 -0.11566 5 C(13) 0.00391 4.39323 1.56761 1.46542 6 C(13) 0.00248 2.78345 0.99320 0.92846 7 H(1) 0.00139 6.21238 2.21673 2.07223 8 C(13) -0.00173 -1.94552 -0.69421 -0.64896 9 H(1) -0.00002 -0.10702 -0.03819 -0.03570 10 H(1) -0.00003 -0.15134 -0.05400 -0.05048 11 C(13) 0.00086 0.96458 0.34419 0.32175 12 H(1) 0.00010 0.43212 0.15419 0.14414 13 H(1) 0.00010 0.46595 0.16626 0.15542 14 H(1) 0.00001 0.03035 0.01083 0.01012 15 C(13) -0.00132 -1.48875 -0.53122 -0.49659 16 H(1) -0.00001 -0.03335 -0.01190 -0.01113 17 H(1) -0.00018 -0.80858 -0.28852 -0.26971 18 H(1) 0.00038 1.67928 0.59921 0.56015 19 O(17) 0.02149 -13.02862 -4.64893 -4.34588 20 O(17) -0.02021 12.25080 4.37139 4.08643 21 H(1) -0.03036 -135.70202 -48.42185 -45.26532 22 O(17) 0.02219 -13.45310 -4.80040 -4.48747 23 O(17) -0.01453 8.80903 3.14328 2.93838 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.004235 0.000886 0.003349 2 Atom -0.001375 0.001784 -0.000409 3 Atom -0.002349 -0.002008 0.004357 4 Atom -0.003203 0.002971 0.000232 5 Atom -0.001435 0.007691 -0.006256 6 Atom 0.004107 0.003106 -0.007213 7 Atom -0.000540 0.001584 -0.001045 8 Atom 0.000490 0.002858 -0.003348 9 Atom 0.000282 0.001466 -0.001748 10 Atom 0.000508 0.001309 -0.001817 11 Atom 0.003410 -0.001267 -0.002143 12 Atom 0.005434 -0.002318 -0.003116 13 Atom 0.001495 -0.000469 -0.001026 14 Atom 0.001966 -0.000880 -0.001086 15 Atom 0.000031 0.004297 -0.004327 16 Atom -0.001361 0.002411 -0.001050 17 Atom -0.000903 0.002756 -0.001852 18 Atom -0.002434 0.005432 -0.002998 19 Atom 0.153228 -0.018943 -0.134285 20 Atom 0.569669 -0.224188 -0.345481 21 Atom 0.132450 -0.025975 -0.106475 22 Atom 0.476579 -0.293928 -0.182651 23 Atom 1.052701 -0.566569 -0.486132 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.000884 0.000863 -0.008279 2 Atom -0.001063 0.001028 -0.002946 3 Atom 0.000108 0.001741 -0.005824 4 Atom 0.000812 -0.000350 -0.004944 5 Atom 0.000485 0.004105 -0.001423 6 Atom -0.004514 -0.000055 0.004049 7 Atom -0.003408 -0.004208 0.006846 8 Atom -0.002716 -0.000249 -0.000119 9 Atom -0.002237 -0.000053 0.000126 10 Atom -0.003007 0.001784 -0.002232 11 Atom -0.003253 -0.001325 0.000697 12 Atom -0.001426 0.000321 -0.000118 13 Atom -0.001302 0.000198 -0.000102 14 Atom -0.001735 -0.001321 0.000658 15 Atom -0.000888 0.000107 0.001178 16 Atom -0.001710 -0.001229 0.003066 17 Atom -0.001418 -0.000043 0.000143 18 Atom -0.000124 -0.000211 0.001424 19 Atom 0.438151 -0.354225 -0.346797 20 Atom 0.973110 -0.873842 -0.583367 21 Atom 0.126195 -0.018376 -0.010669 22 Atom 0.265602 -0.445509 -0.096730 23 Atom 0.829083 -0.907898 -0.386506 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0063 -0.840 -0.300 -0.280 0.0545 0.7588 0.6490 1 C(13) Bbb -0.0043 -0.581 -0.207 -0.194 0.9951 0.0126 -0.0983 Bcc 0.0106 1.421 0.507 0.474 0.0827 -0.6512 0.7544 Baa -0.0025 -1.348 -0.481 -0.450 -0.2789 0.4941 0.8234 2 H(1) Bbb -0.0017 -0.900 -0.321 -0.300 0.9264 0.3644 0.0951 Bcc 0.0042 2.248 0.802 0.750 -0.2531 0.7893 -0.5594 Baa -0.0058 -3.072 -1.096 -1.025 -0.2883 0.8075 0.5146 3 H(1) Bbb -0.0023 -1.203 -0.429 -0.401 0.9474 0.3185 0.0311 Bcc 0.0080 4.276 1.526 1.426 0.1388 -0.4965 0.8569 Baa -0.0036 -1.947 -0.695 -0.650 -0.4928 0.5586 0.6671 4 H(1) Bbb -0.0032 -1.683 -0.601 -0.562 0.8659 0.2396 0.4390 Bcc 0.0068 3.631 1.296 1.211 0.0854 0.7941 -0.6018 Baa -0.0087 -1.173 -0.418 -0.391 -0.4925 0.0895 0.8657 5 C(13) Bbb 0.0009 0.121 0.043 0.040 0.8703 0.0408 0.4909 Bcc 0.0078 1.051 0.375 0.351 0.0086 0.9952 -0.0980 Baa -0.0088 -1.179 -0.421 -0.393 -0.1225 -0.3612 0.9244 6 C(13) Bbb 0.0001 0.018 0.007 0.006 0.7092 0.6197 0.3361 Bcc 0.0087 1.161 0.414 0.387 -0.6943 0.6968 0.1802 Baa -0.0070 -3.714 -1.325 -1.239 0.2342 -0.5493 0.8022 7 H(1) Bbb -0.0030 -1.592 -0.568 -0.531 0.8598 0.5022 0.0928 Bcc 0.0099 5.306 1.893 1.770 -0.4538 0.6679 0.5898 Baa -0.0034 -0.454 -0.162 -0.151 0.1107 0.0671 0.9916 8 C(13) Bbb -0.0013 -0.168 -0.060 -0.056 0.8291 0.5440 -0.1294 Bcc 0.0046 0.622 0.222 0.208 -0.5481 0.8364 0.0046 Baa -0.0018 -0.937 -0.334 -0.312 -0.0714 -0.0885 0.9935 9 H(1) Bbb -0.0014 -0.766 -0.273 -0.256 0.7895 0.6038 0.1105 Bcc 0.0032 1.703 0.608 0.568 -0.6096 0.7922 0.0267 Baa -0.0030 -1.605 -0.573 -0.535 -0.1482 0.3708 0.9168 10 H(1) Bbb -0.0021 -1.126 -0.402 -0.375 0.7830 0.6102 -0.1202 Bcc 0.0051 2.731 0.974 0.911 -0.6041 0.7001 -0.3807 Baa -0.0029 -0.394 -0.141 -0.131 0.4508 0.8921 -0.0313 11 C(13) Bbb -0.0024 -0.328 -0.117 -0.109 0.1882 -0.0607 0.9802 Bcc 0.0054 0.721 0.257 0.241 0.8726 -0.4478 -0.1953 Baa -0.0031 -1.673 -0.597 -0.558 -0.0188 0.1107 0.9937 12 H(1) Bbb -0.0026 -1.369 -0.488 -0.457 0.1787 0.9782 -0.1056 Bcc 0.0057 3.042 1.085 1.015 0.9837 -0.1755 0.0382 Baa -0.0011 -0.597 -0.213 -0.199 0.4428 0.8955 0.0444 13 H(1) Bbb -0.0010 -0.556 -0.198 -0.185 -0.0821 -0.0088 0.9966 Bcc 0.0022 1.152 0.411 0.384 0.8928 -0.4450 0.0697 Baa -0.0017 -0.911 -0.325 -0.304 0.3529 0.9107 -0.2146 14 H(1) Bbb -0.0016 -0.842 -0.300 -0.281 0.3787 0.0707 0.9228 Bcc 0.0033 1.753 0.625 0.585 0.8556 -0.4069 -0.3199 Baa -0.0045 -0.603 -0.215 -0.201 -0.0504 -0.1376 0.9892 15 C(13) Bbb -0.0001 -0.016 -0.006 -0.005 0.9813 0.1774 0.0747 Bcc 0.0046 0.620 0.221 0.207 -0.1858 0.9745 0.1261 Baa -0.0029 -1.539 -0.549 -0.513 0.2151 -0.4364 0.8737 16 H(1) Bbb -0.0020 -1.078 -0.385 -0.359 0.9235 0.3819 -0.0367 Bcc 0.0049 2.616 0.934 0.873 -0.3176 0.8147 0.4851 Baa -0.0019 -0.991 -0.353 -0.330 -0.0016 -0.0315 0.9995 17 H(1) Bbb -0.0014 -0.741 -0.264 -0.247 0.9462 0.3234 0.0117 Bcc 0.0032 1.731 0.618 0.578 -0.3236 0.9458 0.0293 Baa -0.0033 -1.747 -0.623 -0.583 0.2192 -0.1544 0.9634 18 H(1) Bbb -0.0024 -1.277 -0.456 -0.426 0.9755 0.0542 -0.2133 Bcc 0.0057 3.025 1.079 1.009 -0.0193 0.9865 0.1625 Baa -0.4295 31.075 11.088 10.366 -0.0978 0.7011 0.7064 19 O(17) Bbb -0.3512 25.416 9.069 8.478 0.7376 -0.4254 0.5243 Bcc 0.7807 -56.491 -20.158 -18.843 0.6681 0.5723 -0.4755 Baa -0.8794 63.632 22.706 21.225 -0.6563 0.6755 -0.3360 20 O(17) Bbb -0.8710 63.025 22.489 21.023 0.1353 0.5435 0.8284 Bcc 1.7504 -126.657 -45.194 -42.248 0.7423 0.4982 -0.4481 Baa -0.1079 -57.595 -20.551 -19.212 0.0422 0.0648 0.9970 21 H(1) Bbb -0.0957 -51.084 -18.228 -17.040 -0.4859 0.8733 -0.0362 Bcc 0.2037 108.679 38.779 36.251 0.8730 0.4829 -0.0683 Baa -0.4252 30.766 10.978 10.262 0.4983 -0.4727 0.7268 22 O(17) Bbb -0.3498 25.308 9.031 8.442 0.0180 0.8437 0.5364 Bcc 0.7749 -56.074 -20.009 -18.704 0.8668 0.2542 -0.4290 Baa -0.9171 66.358 23.678 22.135 -0.2378 0.9167 0.3211 23 O(17) Bbb -0.9064 65.586 23.403 21.877 0.4749 -0.1787 0.8617 Bcc 1.8235 -131.945 -47.081 -44.012 0.8473 0.3574 -0.3929 --------------------------------------------------------------------------------- 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 0.000899555 0.000071375 -0.001234052 2 1 -0.002021944 0.002242034 -0.002053754 3 1 0.000441819 -0.002571090 -0.002429232 4 1 0.003396207 0.001659834 -0.000844762 5 6 -0.005228621 0.002972311 -0.002312672 6 6 0.000410427 0.005598709 0.003465831 7 1 -0.000447676 -0.001183614 0.002690777 8 6 -0.000915144 0.000210904 -0.000737755 9 1 -0.000368658 0.003679624 0.001045987 10 1 -0.000410746 0.000474778 -0.003695243 11 6 -0.000752185 -0.000513665 0.000056784 12 1 -0.000577108 -0.003659349 -0.001102412 13 1 -0.003606891 0.001850364 -0.001389380 14 1 -0.000882027 -0.000233811 0.004019234 15 6 0.000356754 0.000807229 0.000768488 16 1 -0.000675617 0.000016370 0.003793422 17 1 -0.002053837 0.002916341 -0.000948211 18 1 0.003413966 0.001846587 0.000382497 19 8 0.003500067 0.009465387 0.012245249 20 8 0.011264148 -0.010804678 -0.009310910 21 1 0.000305884 -0.002282679 0.000196892 22 8 -0.009275993 0.003342166 -0.012532154 23 8 0.003227620 -0.015905124 0.009925376 ------------------------------------------------------------------- Cartesian Forces: Max 0.015905124 RMS 0.004611434 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.018801495 RMS 0.003555916 Search for a saddle point. Step number 1 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.20395 0.00152 0.00169 0.00192 0.00238 Eigenvalues --- 0.00275 0.00689 0.01629 0.02443 0.03386 Eigenvalues --- 0.03477 0.03789 0.03972 0.04383 0.04398 Eigenvalues --- 0.04462 0.04526 0.04553 0.04569 0.05311 Eigenvalues --- 0.06265 0.06920 0.07211 0.07570 0.08113 Eigenvalues --- 0.10612 0.11957 0.12100 0.12336 0.12573 Eigenvalues --- 0.13168 0.13585 0.14009 0.14454 0.14775 Eigenvalues --- 0.15849 0.16299 0.17155 0.19652 0.20670 Eigenvalues --- 0.20938 0.20999 0.22634 0.23786 0.25591 Eigenvalues --- 0.26610 0.27718 0.28253 0.30167 0.31232 Eigenvalues --- 0.32561 0.32715 0.32825 0.33087 0.33159 Eigenvalues --- 0.33242 0.33330 0.33548 0.33574 0.33808 Eigenvalues --- 0.33995 0.34383 0.36476 Eigenvectors required to have negative eigenvalues: R22 R21 R20 R23 R7 1 0.65027 -0.63527 0.26592 -0.26352 -0.07783 R10 D29 A38 D40 A14 1 0.07761 -0.04964 -0.04227 0.04100 0.03825 RFO step: Lambda0=9.909458865D-07 Lambda=-4.61762136D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02447945 RMS(Int)= 0.00009943 Iteration 2 RMS(Cart)= 0.00013157 RMS(Int)= 0.00002812 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002812 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06941 -0.00358 0.00000 -0.01110 -0.01110 2.05831 R2 2.06293 -0.00347 0.00000 -0.01000 -0.01000 2.05293 R3 2.06841 -0.00383 0.00000 -0.01084 -0.01084 2.05757 R4 2.88727 -0.00714 0.00000 -0.01767 -0.01767 2.86960 R5 2.92168 -0.00841 0.00000 -0.01877 -0.01882 2.90286 R6 2.89328 -0.00687 0.00000 -0.01959 -0.01959 2.87368 R7 2.81933 -0.01134 0.00000 -0.04476 -0.04479 2.77453 R8 2.07337 -0.00290 0.00000 -0.00671 -0.00671 2.06666 R9 2.89535 -0.00764 0.00000 -0.02217 -0.02217 2.87318 R10 2.76832 -0.01079 0.00000 -0.03648 -0.03651 2.73181 R11 2.07107 -0.00382 0.00000 -0.01191 -0.01191 2.05916 R12 2.07343 -0.00369 0.00000 -0.01067 -0.01067 2.06276 R13 2.89954 -0.00652 0.00000 -0.02058 -0.02058 2.87896 R14 2.06772 -0.00383 0.00000 -0.01078 -0.01078 2.05695 R15 2.07073 -0.00428 0.00000 -0.01254 -0.01254 2.05819 R16 2.07307 -0.00408 0.00000 -0.01176 -0.01176 2.06131 R17 2.07018 -0.00378 0.00000 -0.01075 -0.01075 2.05944 R18 2.06660 -0.00363 0.00000 -0.01126 -0.01126 2.05534 R19 2.06867 -0.00386 0.00000 -0.01098 -0.01098 2.05769 R20 2.61074 -0.01811 0.00000 -0.05071 -0.05069 2.56004 R21 2.22762 -0.00758 0.00000 -0.02677 -0.02672 2.20089 R22 2.27045 -0.00672 0.00000 -0.03307 -0.03302 2.23743 R23 2.61354 -0.01880 0.00000 -0.05170 -0.05168 2.56185 A1 1.89609 0.00071 0.00000 0.00177 0.00177 1.89786 A2 1.88961 0.00068 0.00000 0.00237 0.00237 1.89198 A3 1.91926 -0.00077 0.00000 -0.00448 -0.00448 1.91477 A4 1.89585 0.00077 0.00000 0.00329 0.00330 1.89914 A5 1.94833 -0.00084 0.00000 -0.00196 -0.00197 1.94636 A6 1.91358 -0.00048 0.00000 -0.00076 -0.00076 1.91283 A7 1.99925 -0.00068 0.00000 -0.01139 -0.01142 1.98783 A8 1.95565 0.00045 0.00000 -0.00317 -0.00331 1.95234 A9 1.91083 0.00037 0.00000 0.00796 0.00799 1.91882 A10 1.93632 -0.00033 0.00000 -0.00346 -0.00352 1.93281 A11 1.88603 0.00014 0.00000 0.00213 0.00211 1.88814 A12 1.75899 0.00017 0.00000 0.01144 0.01146 1.77045 A13 1.89048 0.00053 0.00000 -0.00326 -0.00329 1.88719 A14 2.01432 -0.00207 0.00000 -0.00915 -0.00911 2.00521 A15 1.94336 0.00008 0.00000 0.00002 -0.00004 1.94332 A16 1.93281 0.00067 0.00000 0.00014 0.00007 1.93288 A17 1.85012 0.00016 0.00000 0.00739 0.00740 1.85752 A18 1.82584 0.00081 0.00000 0.00655 0.00658 1.83242 A19 1.89584 0.00022 0.00000 0.00171 0.00171 1.89756 A20 1.90174 -0.00001 0.00000 -0.00394 -0.00394 1.89780 A21 1.96989 -0.00134 0.00000 -0.00508 -0.00509 1.96481 A22 1.86314 -0.00007 0.00000 0.00189 0.00188 1.86502 A23 1.91188 0.00055 0.00000 0.00277 0.00276 1.91464 A24 1.91816 0.00070 0.00000 0.00301 0.00299 1.92114 A25 1.94260 -0.00055 0.00000 -0.00287 -0.00288 1.93972 A26 1.92681 -0.00012 0.00000 0.00339 0.00340 1.93020 A27 1.93998 -0.00067 0.00000 -0.00428 -0.00428 1.93569 A28 1.88593 0.00041 0.00000 0.00097 0.00098 1.88691 A29 1.88485 0.00052 0.00000 0.00061 0.00059 1.88544 A30 1.88152 0.00049 0.00000 0.00242 0.00242 1.88394 A31 1.94589 -0.00075 0.00000 -0.00390 -0.00391 1.94199 A32 1.93642 -0.00070 0.00000 -0.00188 -0.00188 1.93454 A33 1.90562 -0.00049 0.00000 -0.00169 -0.00170 1.90392 A34 1.89864 0.00066 0.00000 0.00215 0.00215 1.90078 A35 1.88830 0.00075 0.00000 0.00373 0.00373 1.89203 A36 1.88745 0.00060 0.00000 0.00192 0.00191 1.88937 A37 1.96908 -0.00179 0.00000 -0.00176 -0.00180 1.96728 A38 1.80107 0.00040 0.00000 0.00645 0.00647 1.80754 A39 2.79575 0.00013 0.00000 -0.01443 -0.01439 2.78136 A40 1.93553 -0.00199 0.00000 0.00148 0.00146 1.93699 A41 1.77556 0.00022 0.00000 0.01168 0.01172 1.78728 D1 -1.15658 0.00027 0.00000 -0.00280 -0.00285 -1.15943 D2 1.06899 -0.00038 0.00000 -0.02024 -0.02023 1.04876 D3 3.00527 0.00028 0.00000 -0.00363 -0.00360 3.00167 D4 0.94922 0.00009 0.00000 -0.00488 -0.00493 0.94429 D5 -3.10840 -0.00055 0.00000 -0.02233 -0.02231 -3.13070 D6 -1.17211 0.00010 0.00000 -0.00572 -0.00568 -1.17779 D7 3.05089 0.00020 0.00000 -0.00252 -0.00257 3.04832 D8 -1.00672 -0.00045 0.00000 -0.01997 -0.01995 -1.02667 D9 0.92957 0.00020 0.00000 -0.00336 -0.00332 0.92624 D10 -3.03110 -0.00027 0.00000 -0.02204 -0.02199 -3.05310 D11 1.07441 -0.00007 0.00000 -0.01289 -0.01288 1.06153 D12 -1.00339 0.00028 0.00000 -0.01502 -0.01503 -1.01842 D13 1.01670 -0.00003 0.00000 -0.00499 -0.00498 1.01172 D14 -1.16097 0.00017 0.00000 0.00416 0.00414 -1.15684 D15 3.04441 0.00053 0.00000 0.00203 0.00199 3.04640 D16 -0.89625 -0.00014 0.00000 -0.01787 -0.01785 -0.91410 D17 -3.07392 0.00006 0.00000 -0.00872 -0.00873 -3.08265 D18 1.13147 0.00041 0.00000 -0.01085 -0.01088 1.12059 D19 -3.11129 0.00061 0.00000 0.01364 0.01365 -3.09765 D20 -0.99214 0.00045 0.00000 0.01239 0.01240 -0.97973 D21 1.08643 0.00046 0.00000 0.01253 0.01254 1.09898 D22 -0.85251 -0.00022 0.00000 -0.00737 -0.00736 -0.85987 D23 1.26664 -0.00037 0.00000 -0.00862 -0.00861 1.25804 D24 -2.93797 -0.00036 0.00000 -0.00848 -0.00847 -2.94644 D25 1.14165 -0.00009 0.00000 -0.00049 -0.00051 1.14114 D26 -3.02238 -0.00025 0.00000 -0.00174 -0.00176 -3.02414 D27 -0.94381 -0.00024 0.00000 -0.00160 -0.00162 -0.94543 D28 0.89435 -0.00074 0.00000 -0.00714 -0.00714 0.88721 D29 -1.29383 -0.00023 0.00000 0.00044 0.00047 -1.29336 D30 2.95757 0.00000 0.00000 -0.00175 -0.00170 2.95586 D31 0.86186 0.00010 0.00000 -0.00451 -0.00448 0.85738 D32 -1.16160 0.00006 0.00000 -0.00554 -0.00551 -1.16711 D33 2.98563 0.00007 0.00000 -0.00313 -0.00311 2.98252 D34 -1.29366 0.00044 0.00000 0.00680 0.00681 -1.28686 D35 2.96606 0.00040 0.00000 0.00576 0.00577 2.97184 D36 0.83011 0.00041 0.00000 0.00817 0.00817 0.83828 D37 3.00349 -0.00048 0.00000 -0.00531 -0.00535 2.99814 D38 0.98003 -0.00052 0.00000 -0.00635 -0.00638 0.97365 D39 -1.15592 -0.00051 0.00000 -0.00394 -0.00398 -1.15990 D40 -1.39264 -0.00076 0.00000 0.01441 0.01446 -1.37818 D41 0.65966 0.00000 0.00000 0.01489 0.01488 0.67454 D42 2.70343 0.00120 0.00000 0.02129 0.02132 2.72475 D43 1.03803 -0.00015 0.00000 -0.00538 -0.00538 1.03265 D44 3.13235 -0.00007 0.00000 -0.00378 -0.00379 3.12856 D45 -1.06377 0.00002 0.00000 -0.00130 -0.00131 -1.06507 D46 -3.13046 -0.00038 0.00000 -0.00466 -0.00466 -3.13512 D47 -1.03615 -0.00030 0.00000 -0.00306 -0.00306 -1.03921 D48 1.05093 -0.00020 0.00000 -0.00057 -0.00058 1.05034 D49 -1.08869 0.00027 0.00000 0.00101 0.00102 -1.08768 D50 1.00562 0.00035 0.00000 0.00261 0.00261 1.00823 D51 3.09269 0.00044 0.00000 0.00509 0.00509 3.09779 D52 1.25621 -0.00011 0.00000 0.00883 0.00880 1.26500 D53 -0.65130 -0.00180 0.00000 -0.00220 -0.00226 -0.65356 D54 -0.51497 -0.00170 0.00000 -0.00649 -0.00654 -0.52151 D55 1.26250 0.00019 0.00000 0.00125 0.00123 1.26373 Item Value Threshold Converged? Maximum Force 0.018801 0.000450 NO RMS Force 0.003556 0.000300 NO Maximum Displacement 0.071713 0.001800 NO RMS Displacement 0.024484 0.001200 NO Predicted change in Energy=-2.354265D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.007891 -1.020169 1.435303 2 1 0 -0.267770 -1.697834 1.858824 3 1 0 -1.008496 -0.099483 2.011952 4 1 0 -1.988192 -1.486783 1.517797 5 6 0 -0.688286 -0.761605 -0.026518 6 6 0 0.618811 0.013815 -0.249926 7 1 0 0.710081 0.226087 -1.318867 8 6 0 1.869393 -0.676546 0.270766 9 1 0 1.873210 -1.707038 -0.083395 10 1 0 1.819894 -0.716510 1.360476 11 6 0 3.149530 0.022484 -0.169236 12 1 0 3.173067 1.053687 0.178433 13 1 0 4.023017 -0.489978 0.231565 14 1 0 3.234435 0.030851 -1.256694 15 6 0 -0.700347 -2.043733 -0.844134 16 1 0 -0.426743 -1.853476 -1.881737 17 1 0 -0.012287 -2.775359 -0.426693 18 1 0 -1.702722 -2.468650 -0.825265 19 8 0 -1.781332 -0.006964 -0.652166 20 8 0 -2.125506 1.097210 0.053243 21 1 0 -1.236299 1.826674 -0.130141 22 8 0 0.592048 1.294362 0.420355 23 8 0 -0.124088 2.199574 -0.290696 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089210 0.000000 3 H 1.086364 1.768290 0.000000 4 H 1.088818 1.766548 1.768783 0.000000 5 C 1.518526 2.146595 2.167095 2.144889 0.000000 6 C 2.560327 2.857025 2.788737 3.488997 1.536128 7 H 3.477072 3.841274 3.762162 4.273320 2.145025 8 C 3.122978 2.851741 3.412767 4.134312 2.576303 9 H 3.328509 2.890691 3.908829 4.186019 2.730996 10 H 2.845027 2.360019 2.967311 3.888392 2.866488 11 C 4.576661 4.330181 4.696982 5.614281 3.919694 12 H 4.833322 4.715288 4.709253 5.906477 4.271690 13 H 5.200012 4.745286 5.351485 6.227572 4.726179 14 H 5.133110 4.996023 5.357564 6.105476 4.186771 15 C 2.517558 2.759121 3.468759 2.747263 1.520688 16 H 3.469134 3.747171 4.309959 3.758912 2.168507 17 H 2.745714 2.539668 3.754961 3.057069 2.161554 18 H 2.773276 3.139678 3.760945 2.556462 2.140346 19 O 2.445878 3.384520 2.775493 2.634652 1.468220 20 O 2.764497 3.810981 2.552710 2.973347 2.350991 21 H 3.256884 4.161272 2.889730 3.776246 2.647687 22 O 2.991150 3.429536 2.652872 3.949276 2.462915 23 O 3.758580 4.453187 3.371948 4.509408 3.026003 6 7 8 9 10 6 C 0.000000 7 H 1.093629 0.000000 8 C 1.520419 2.164644 0.000000 9 H 2.136021 2.572204 1.089660 0.000000 10 H 2.137609 3.049435 1.091566 1.751785 0.000000 11 C 2.532021 2.704445 1.523481 2.151188 2.157328 12 H 2.790886 2.998855 2.168362 3.062643 2.522281 13 H 3.474804 3.727216 2.162045 2.490403 2.485862 14 H 2.802742 2.532656 2.167229 2.499964 3.067418 15 C 2.515306 2.714178 3.117013 2.704678 3.601867 16 H 2.691239 2.435934 3.360160 2.923228 4.105121 17 H 2.865139 3.213482 2.903822 2.194143 3.284770 18 H 3.447196 3.650598 4.144023 3.730645 4.500698 19 O 2.433704 2.589583 3.824649 4.070556 4.186050 20 O 2.965962 3.268347 4.376385 4.885919 4.534824 21 H 2.596582 2.786278 4.009010 4.707266 4.246180 22 O 1.445611 2.044514 2.353395 3.302051 2.536739 23 O 2.308918 2.376473 3.544189 4.392470 3.874144 11 12 13 14 15 11 C 0.000000 12 H 1.088488 0.000000 13 H 1.089146 1.762992 0.000000 14 H 1.090800 1.763391 1.762964 0.000000 15 C 4.421120 5.063891 5.087382 4.467283 0.000000 16 H 4.386527 5.065030 5.111315 4.164804 1.089806 17 H 4.229811 5.017394 4.684010 4.370917 1.087640 18 H 5.493676 6.098162 6.149481 5.550599 1.088882 19 O 4.954543 5.134291 5.891074 5.052208 2.313830 20 O 5.388000 5.300230 6.352583 5.619788 3.563970 21 H 4.742587 4.487230 5.758309 4.947885 3.972037 22 O 2.916506 2.603480 3.871830 3.375079 3.796327 23 O 3.933326 3.521984 4.970406 4.112930 4.317873 16 17 18 19 20 16 H 0.000000 17 H 1.771665 0.000000 18 H 1.767114 1.763661 0.000000 19 O 2.599301 3.293079 2.469016 0.000000 20 O 3.916183 4.437659 3.696739 1.354717 0.000000 21 H 4.155354 4.771252 4.376135 1.982876 1.164661 22 O 4.030688 4.200635 4.580153 2.911475 2.749316 23 O 4.364657 4.978047 4.956830 2.783151 2.310665 21 22 23 21 H 0.000000 22 O 1.982235 0.000000 23 O 1.183996 1.355675 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 -1.002755 -1.020845 1.437331 2 1 0 -0.258813 -1.694624 1.860358 3 1 0 -1.007199 -0.099842 2.013457 4 1 0 -1.980654 -1.492220 1.521256 5 6 0 -0.686157 -0.761556 -0.025015 6 6 0 0.616849 0.020146 -0.250418 7 1 0 0.705807 0.232248 -1.319588 8 6 0 1.871424 -0.663765 0.269180 9 1 0 1.879882 -1.694430 -0.084398 10 1 0 1.823414 -0.703346 1.358971 11 6 0 3.147589 0.041290 -0.172741 12 1 0 3.166472 1.072796 0.174312 13 1 0 4.024058 -0.466646 0.227313 14 1 0 3.231162 0.049448 -1.260304 15 6 0 -0.692890 -2.044198 -0.841886 16 1 0 -0.421454 -1.853196 -1.879922 17 1 0 -0.000750 -2.772195 -0.424846 18 1 0 -1.693142 -2.474022 -0.821584 19 8 0 -1.783638 -0.012653 -0.649793 20 8 0 -2.132395 1.090223 0.055395 21 1 0 -1.247000 1.823940 -0.129461 22 8 0 0.584591 1.300931 0.419164 23 8 0 -0.136825 2.202206 -0.291550 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7166803 1.1541055 0.8414407 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 626.3401520664 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 = 626.3241258424 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.65D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-ts67.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000269 -0.000754 -0.002696 Ang= 0.32 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7588 S= 0.5044 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) = -537.151937205 A.U. after 19 cycles NFock= 19 Conv=0.40D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7583 S= 0.5041 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7583, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000084352 -0.000082712 0.000135325 2 1 -0.000102354 -0.000062781 -0.000002880 3 1 0.000078292 -0.000012381 0.000021952 4 1 -0.000038730 0.000052581 0.000000577 5 6 0.000048254 -0.000309688 -0.000043322 6 6 0.000116038 -0.000194605 -0.000036359 7 1 0.000055340 -0.000127324 -0.000030660 8 6 0.000080005 -0.000151408 0.000072087 9 1 0.000012480 0.000013597 -0.000007161 10 1 0.000038867 0.000052110 -0.000023377 11 6 0.000076654 0.000021178 -0.000005489 12 1 -0.000011731 0.000016270 -0.000014103 13 1 0.000020938 0.000002215 0.000016222 14 1 -0.000005455 0.000005883 -0.000016484 15 6 0.000128487 -0.000119844 -0.000024477 16 1 0.000015148 0.000008374 -0.000007101 17 1 -0.000041848 -0.000022159 -0.000008660 18 1 -0.000014763 0.000000998 -0.000001031 19 8 -0.000073050 -0.000758589 -0.000804430 20 8 -0.000559862 0.000986319 0.000655871 21 1 -0.000099887 0.000157468 0.000050651 22 8 0.000801180 -0.000474796 0.000768136 23 8 -0.000608356 0.000999294 -0.000695286 ------------------------------------------------------------------- Cartesian Forces: Max 0.000999294 RMS 0.000309368 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001436378 RMS 0.000210323 Search for a saddle point. Step number 2 out of a maximum of 129 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 --- -0.20394 0.00136 0.00168 0.00192 0.00227 Eigenvalues --- 0.00259 0.00662 0.01616 0.02443 0.03388 Eigenvalues --- 0.03478 0.03786 0.03952 0.04383 0.04398 Eigenvalues --- 0.04461 0.04525 0.04553 0.04569 0.05311 Eigenvalues --- 0.06266 0.06921 0.07211 0.07570 0.08116 Eigenvalues --- 0.10613 0.11957 0.12100 0.12337 0.12576 Eigenvalues --- 0.13167 0.13585 0.14009 0.14454 0.14776 Eigenvalues --- 0.15852 0.16301 0.17162 0.19694 0.20668 Eigenvalues --- 0.20938 0.21033 0.22633 0.23781 0.25640 Eigenvalues --- 0.26648 0.27718 0.28258 0.30167 0.31241 Eigenvalues --- 0.32562 0.32714 0.32822 0.33089 0.33158 Eigenvalues --- 0.33243 0.33324 0.33550 0.33574 0.33803 Eigenvalues --- 0.33986 0.34385 0.38524 Eigenvectors required to have negative eigenvalues: R22 R21 R20 R23 R7 1 0.65025 -0.63517 0.26601 -0.26404 -0.07769 R10 D29 A38 D40 A14 1 0.07723 -0.04957 -0.04176 0.04121 0.03850 RFO step: Lambda0=1.954665901D-09 Lambda=-3.66718273D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01388161 RMS(Int)= 0.00017336 Iteration 2 RMS(Cart)= 0.00018125 RMS(Int)= 0.00000602 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000602 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05831 -0.00003 0.00000 -0.00014 -0.00014 2.05817 R2 2.05293 0.00000 0.00000 0.00017 0.00017 2.05310 R3 2.05757 0.00001 0.00000 -0.00005 -0.00005 2.05752 R4 2.86960 0.00016 0.00000 0.00070 0.00070 2.87030 R5 2.90286 0.00036 0.00000 0.00130 0.00130 2.90416 R6 2.87368 0.00013 0.00000 0.00039 0.00039 2.87407 R7 2.77453 0.00065 0.00000 0.00075 0.00074 2.77528 R8 2.06666 0.00001 0.00000 0.00002 0.00002 2.06668 R9 2.87318 0.00020 0.00000 0.00088 0.00088 2.87405 R10 2.73181 0.00053 0.00000 0.00115 0.00114 2.73295 R11 2.05916 -0.00001 0.00000 -0.00011 -0.00011 2.05905 R12 2.06276 -0.00003 0.00000 -0.00012 -0.00012 2.06264 R13 2.87896 0.00009 0.00000 0.00026 0.00026 2.87923 R14 2.05695 0.00001 0.00000 0.00003 0.00003 2.05697 R15 2.05819 0.00002 0.00000 0.00000 0.00000 2.05819 R16 2.06131 0.00002 0.00000 -0.00001 -0.00001 2.06130 R17 2.05944 0.00001 0.00000 -0.00006 -0.00006 2.05937 R18 2.05534 -0.00001 0.00000 -0.00016 -0.00016 2.05518 R19 2.05769 0.00001 0.00000 0.00005 0.00005 2.05774 R20 2.56004 0.00137 0.00000 0.00382 0.00382 2.56386 R21 2.20089 0.00020 0.00000 0.00063 0.00063 2.20152 R22 2.23743 0.00022 0.00000 0.00013 0.00014 2.23757 R23 2.56185 0.00144 0.00000 0.00402 0.00402 2.56588 A1 1.89786 -0.00002 0.00000 0.00042 0.00042 1.89827 A2 1.89198 -0.00003 0.00000 -0.00006 -0.00006 1.89192 A3 1.91477 0.00006 0.00000 -0.00015 -0.00015 1.91463 A4 1.89914 0.00000 0.00000 -0.00049 -0.00049 1.89865 A5 1.94636 0.00001 0.00000 0.00077 0.00077 1.94713 A6 1.91283 -0.00002 0.00000 -0.00052 -0.00052 1.91231 A7 1.98783 0.00003 0.00000 -0.00120 -0.00120 1.98663 A8 1.95234 -0.00004 0.00000 0.00001 0.00000 1.95234 A9 1.91882 -0.00002 0.00000 0.00048 0.00049 1.91931 A10 1.93281 0.00000 0.00000 -0.00059 -0.00058 1.93222 A11 1.88814 -0.00001 0.00000 0.00153 0.00152 1.88966 A12 1.77045 0.00004 0.00000 0.00001 0.00001 1.77047 A13 1.88719 -0.00011 0.00000 0.00030 0.00029 1.88748 A14 2.00521 0.00022 0.00000 -0.00103 -0.00101 2.00420 A15 1.94332 -0.00002 0.00000 0.00221 0.00219 1.94550 A16 1.93288 -0.00007 0.00000 -0.00036 -0.00036 1.93252 A17 1.85752 0.00006 0.00000 0.00153 0.00153 1.85905 A18 1.83242 -0.00008 0.00000 -0.00247 -0.00246 1.82996 A19 1.89756 0.00003 0.00000 0.00067 0.00067 1.89823 A20 1.89780 0.00002 0.00000 -0.00105 -0.00105 1.89675 A21 1.96481 -0.00003 0.00000 -0.00030 -0.00030 1.96451 A22 1.86502 0.00001 0.00000 0.00046 0.00046 1.86548 A23 1.91464 0.00000 0.00000 0.00032 0.00032 1.91496 A24 1.92114 -0.00002 0.00000 -0.00006 -0.00006 1.92108 A25 1.93972 -0.00001 0.00000 -0.00036 -0.00036 1.93936 A26 1.93020 0.00002 0.00000 0.00031 0.00031 1.93051 A27 1.93569 -0.00001 0.00000 -0.00009 -0.00009 1.93560 A28 1.88691 0.00000 0.00000 0.00001 0.00001 1.88692 A29 1.88544 0.00000 0.00000 -0.00007 -0.00007 1.88537 A30 1.88394 0.00000 0.00000 0.00022 0.00022 1.88416 A31 1.94199 -0.00001 0.00000 -0.00048 -0.00048 1.94151 A32 1.93454 0.00005 0.00000 0.00055 0.00055 1.93509 A33 1.90392 -0.00001 0.00000 0.00001 0.00001 1.90393 A34 1.90078 -0.00001 0.00000 0.00011 0.00011 1.90089 A35 1.89203 0.00001 0.00000 -0.00002 -0.00002 1.89201 A36 1.88937 -0.00002 0.00000 -0.00018 -0.00018 1.88918 A37 1.96728 0.00016 0.00000 -0.00064 -0.00065 1.96663 A38 1.80754 -0.00004 0.00000 -0.00243 -0.00244 1.80510 A39 2.78136 -0.00009 0.00000 -0.00324 -0.00326 2.77810 A40 1.93699 0.00017 0.00000 0.00153 0.00151 1.93851 A41 1.78728 0.00007 0.00000 0.00052 0.00050 1.78778 D1 -1.15943 -0.00006 0.00000 -0.03217 -0.03217 -1.19160 D2 1.04876 -0.00008 0.00000 -0.03396 -0.03396 1.01480 D3 3.00167 -0.00006 0.00000 -0.03367 -0.03366 2.96801 D4 0.94429 -0.00004 0.00000 -0.03124 -0.03124 0.91305 D5 -3.13070 -0.00006 0.00000 -0.03303 -0.03303 3.11945 D6 -1.17779 -0.00004 0.00000 -0.03274 -0.03273 -1.21052 D7 3.04832 -0.00005 0.00000 -0.03169 -0.03170 3.01663 D8 -1.02667 -0.00006 0.00000 -0.03349 -0.03349 -1.06016 D9 0.92624 -0.00004 0.00000 -0.03319 -0.03319 0.89305 D10 -3.05310 -0.00006 0.00000 -0.01315 -0.01315 -3.06625 D11 1.06153 -0.00003 0.00000 -0.01219 -0.01219 1.04934 D12 -1.01842 -0.00006 0.00000 -0.00989 -0.00989 -1.02830 D13 1.01172 -0.00002 0.00000 -0.01169 -0.01169 1.00003 D14 -1.15684 0.00000 0.00000 -0.01073 -0.01073 -1.16757 D15 3.04640 -0.00003 0.00000 -0.00843 -0.00843 3.03797 D16 -0.91410 -0.00007 0.00000 -0.01222 -0.01222 -0.92631 D17 -3.08265 -0.00004 0.00000 -0.01126 -0.01126 -3.09391 D18 1.12059 -0.00007 0.00000 -0.00895 -0.00896 1.11163 D19 -3.09765 0.00000 0.00000 -0.00438 -0.00438 -3.10202 D20 -0.97973 0.00001 0.00000 -0.00418 -0.00418 -0.98392 D21 1.09898 0.00001 0.00000 -0.00407 -0.00407 1.09491 D22 -0.85987 0.00000 0.00000 -0.00646 -0.00646 -0.86633 D23 1.25804 0.00002 0.00000 -0.00627 -0.00626 1.25177 D24 -2.94644 0.00001 0.00000 -0.00615 -0.00614 -2.95258 D25 1.14114 0.00001 0.00000 -0.00495 -0.00495 1.13618 D26 -3.02414 0.00002 0.00000 -0.00475 -0.00476 -3.02890 D27 -0.94543 0.00002 0.00000 -0.00463 -0.00464 -0.95007 D28 0.88721 0.00003 0.00000 -0.00214 -0.00214 0.88507 D29 -1.29336 0.00001 0.00000 -0.00198 -0.00198 -1.29534 D30 2.95586 0.00000 0.00000 -0.00193 -0.00192 2.95394 D31 0.85738 -0.00002 0.00000 -0.00680 -0.00680 0.85059 D32 -1.16711 -0.00006 0.00000 -0.00714 -0.00714 -1.17425 D33 2.98252 -0.00003 0.00000 -0.00612 -0.00612 2.97640 D34 -1.28686 0.00001 0.00000 -0.00614 -0.00614 -1.29300 D35 2.97184 -0.00002 0.00000 -0.00648 -0.00648 2.96535 D36 0.83828 0.00001 0.00000 -0.00547 -0.00546 0.83282 D37 2.99814 0.00002 0.00000 -0.00643 -0.00644 2.99171 D38 0.97365 -0.00001 0.00000 -0.00677 -0.00677 0.96688 D39 -1.15990 0.00002 0.00000 -0.00575 -0.00576 -1.16566 D40 -1.37818 0.00017 0.00000 0.00943 0.00945 -1.36873 D41 0.67454 0.00006 0.00000 0.01189 0.01190 0.68644 D42 2.72475 -0.00003 0.00000 0.01101 0.01102 2.73577 D43 1.03265 -0.00002 0.00000 -0.00532 -0.00532 1.02733 D44 3.12856 -0.00002 0.00000 -0.00534 -0.00534 3.12322 D45 -1.06507 -0.00001 0.00000 -0.00492 -0.00492 -1.06999 D46 -3.13512 -0.00001 0.00000 -0.00444 -0.00444 -3.13955 D47 -1.03921 -0.00001 0.00000 -0.00446 -0.00446 -1.04367 D48 1.05034 0.00001 0.00000 -0.00404 -0.00404 1.04630 D49 -1.08768 -0.00001 0.00000 -0.00372 -0.00372 -1.09140 D50 1.00823 0.00000 0.00000 -0.00375 -0.00375 1.00449 D51 3.09779 0.00001 0.00000 -0.00333 -0.00333 3.09446 D52 1.26500 0.00009 0.00000 0.00642 0.00639 1.27140 D53 -0.65356 0.00016 0.00000 0.01197 0.01197 -0.64160 D54 -0.52151 0.00012 0.00000 -0.01827 -0.01827 -0.53978 D55 1.26373 0.00003 0.00000 0.00398 0.00398 1.26770 Item Value Threshold Converged? Maximum Force 0.001436 0.000450 NO RMS Force 0.000210 0.000300 YES Maximum Displacement 0.071064 0.001800 NO RMS Displacement 0.013880 0.001200 NO Predicted change in Energy=-1.856793D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.002857 -1.024953 1.434064 2 1 0 -0.280481 -1.729406 1.844105 3 1 0 -0.970891 -0.110717 2.020181 4 1 0 -1.996283 -1.462146 1.520281 5 6 0 -0.688067 -0.761773 -0.028362 6 6 0 0.619210 0.014635 -0.252010 7 1 0 0.715002 0.219257 -1.322056 8 6 0 1.868422 -0.671603 0.278683 9 1 0 1.871620 -1.706368 -0.062619 10 1 0 1.816702 -0.697456 1.368651 11 6 0 3.150071 0.020907 -0.167665 12 1 0 3.171557 1.057523 0.163704 13 1 0 4.022426 -0.484457 0.244451 14 1 0 3.238797 0.012194 -1.254811 15 6 0 -0.700549 -2.041830 -0.849590 16 1 0 -0.434666 -1.847096 -1.888334 17 1 0 -0.007134 -2.772262 -0.439202 18 1 0 -1.701175 -2.470650 -0.825432 19 8 0 -1.784001 -0.006637 -0.649268 20 8 0 -2.129286 1.095280 0.062977 21 1 0 -1.243643 1.828117 -0.126235 22 8 0 0.591919 1.299415 0.411419 23 8 0 -0.133166 2.200643 -0.299685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089135 0.000000 3 H 1.086455 1.768566 0.000000 4 H 1.088791 1.766428 1.768528 0.000000 5 C 1.518896 2.146758 2.168039 2.144819 0.000000 6 C 2.560212 2.871379 2.776146 3.487506 1.536815 7 H 3.477829 3.848746 3.757880 4.272828 2.145848 8 C 3.115125 2.861342 3.377737 4.135513 2.576440 9 H 3.311647 2.875355 3.868337 4.186394 2.728632 10 H 2.839269 2.385195 2.922230 3.891864 2.868736 11 C 4.572327 4.345055 4.667582 5.615476 3.919604 12 H 4.834900 4.744184 4.687341 5.907250 4.271232 13 H 5.192378 4.756448 5.312825 6.229645 4.726529 14 H 5.128094 5.002176 5.334993 6.105807 4.186103 15 C 2.518035 2.744095 3.469564 2.762471 1.520893 16 H 3.469451 3.737476 4.310342 3.769017 2.168325 17 H 2.748395 2.525026 3.749829 3.084266 2.162064 18 H 2.771824 3.113557 3.768304 2.570319 2.140553 19 O 2.446922 3.383107 2.792480 2.621167 1.468614 20 O 2.764798 3.816981 2.574288 2.946498 2.352468 21 H 3.260755 4.179221 2.905267 3.755438 2.650618 22 O 2.998633 3.462286 2.649332 3.943930 2.465820 23 O 3.763870 4.479154 3.380229 4.494386 3.026127 6 7 8 9 10 6 C 0.000000 7 H 1.093639 0.000000 8 C 1.520884 2.164804 0.000000 9 H 2.136879 2.575263 1.089603 0.000000 10 H 2.137195 3.048607 1.091500 1.751985 0.000000 11 C 2.532274 2.702133 1.523621 2.151500 2.157356 12 H 2.788353 2.990792 2.168239 3.062703 2.523386 13 H 3.475262 3.726689 2.162390 2.492654 2.484836 14 H 2.804970 2.533168 2.167282 2.498789 3.067329 15 C 2.515534 2.709156 3.122521 2.710704 3.614483 16 H 2.693372 2.431506 3.373717 2.944826 4.122898 17 H 2.862540 3.201577 2.906172 2.192638 3.301444 18 H 3.448135 3.649678 4.147006 3.732409 4.509288 19 O 2.435916 2.597823 3.826678 4.073918 4.185008 20 O 2.970058 3.282637 4.376080 4.885925 4.526534 21 H 2.602837 2.802625 4.012170 4.711847 4.240155 22 O 1.446217 2.046174 2.352019 3.301073 2.530589 23 O 2.312353 2.385482 3.548333 4.397739 3.870957 11 12 13 14 15 11 C 0.000000 12 H 1.088503 0.000000 13 H 1.089145 1.763009 0.000000 14 H 1.090795 1.763355 1.763100 0.000000 15 C 4.421220 5.062210 5.092036 4.461129 0.000000 16 H 4.393232 5.064832 5.125547 4.165651 1.089773 17 H 4.224153 5.013464 4.683886 4.353674 1.087554 18 H 5.493187 6.096713 6.152172 5.545467 1.088908 19 O 4.957597 5.133314 5.894204 5.059203 2.314305 20 O 5.392503 5.301935 6.353902 5.632581 3.565884 21 H 4.751047 4.491311 5.763410 4.966239 3.974253 22 O 2.917887 2.602770 3.870202 3.382193 3.797965 23 O 3.943136 3.527414 4.977429 4.131793 4.315426 16 17 18 19 20 16 H 0.000000 17 H 1.771637 0.000000 18 H 1.767095 1.763496 0.000000 19 O 2.596782 3.293944 2.471691 0.000000 20 O 3.916239 4.439999 3.699785 1.356737 0.000000 21 H 4.155313 4.773928 4.379225 1.982895 1.164996 22 O 4.030295 4.202496 4.582736 2.911327 2.751007 23 O 4.358773 4.976458 4.955405 2.778407 2.310378 21 22 23 21 H 0.000000 22 O 1.984411 0.000000 23 O 1.184069 1.357803 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 -0.994489 -1.029692 1.435517 2 1 0 -0.266941 -1.729855 1.843758 3 1 0 -0.967458 -0.115797 2.022414 4 1 0 -1.984944 -1.473341 1.522927 5 6 0 -0.683748 -0.763178 -0.027171 6 6 0 0.618149 0.021820 -0.252206 7 1 0 0.710903 0.228018 -1.322217 8 6 0 1.872598 -0.656849 0.275860 9 1 0 1.881900 -1.691264 -0.066388 10 1 0 1.822798 -0.684014 1.365885 11 6 0 3.149050 0.044290 -0.171910 12 1 0 3.164405 1.080723 0.160368 13 1 0 4.025297 -0.455826 0.238348 14 1 0 3.236082 0.037125 -1.259204 15 6 0 -0.689323 -2.042549 -0.849543 16 1 0 -0.426367 -1.845174 -1.888535 17 1 0 0.009433 -2.768876 -0.440932 18 1 0 -1.687131 -2.477815 -0.824172 19 8 0 -1.785511 -0.014545 -0.645633 20 8 0 -2.136727 1.084488 0.068167 21 1 0 -1.256118 1.823174 -0.121796 22 8 0 0.583666 1.305801 0.412435 23 8 0 -0.148339 2.202988 -0.296685 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7154139 1.1530433 0.8408385 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 626.0753882348 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 = 626.0593604139 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.64D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-ts67.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000512 -0.000503 -0.001164 Ang= -0.16 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7583 S= 0.5041 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) = -537.151949559 A.U. after 16 cycles NFock= 16 Conv=0.92D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7583 S= 0.5041 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7583, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000065000 0.000030982 -0.000009172 2 1 0.000055620 0.000020128 0.000021111 3 1 -0.000028440 0.000025277 0.000001116 4 1 -0.000002155 -0.000027048 0.000011752 5 6 0.000130718 -0.000013700 0.000077788 6 6 -0.000035900 -0.000034359 -0.000073460 7 1 -0.000016931 0.000062826 0.000000262 8 6 -0.000018462 0.000030797 -0.000015416 9 1 0.000006485 -0.000019672 0.000002734 10 1 -0.000012504 -0.000022945 0.000027476 11 6 -0.000007253 0.000006923 -0.000006407 12 1 0.000006023 0.000011670 0.000007654 13 1 0.000011620 -0.000010986 0.000003012 14 1 0.000006174 -0.000003332 -0.000015807 15 6 -0.000046985 0.000032025 -0.000033339 16 1 -0.000005813 -0.000003091 -0.000017560 17 1 0.000015166 -0.000010513 -0.000001688 18 1 -0.000013456 -0.000009820 0.000001349 19 8 -0.000069816 0.000154084 0.000109969 20 8 0.000045738 -0.000179032 -0.000110755 21 1 0.000017836 -0.000035638 -0.000022588 22 8 -0.000165671 0.000141980 -0.000084128 23 8 0.000193006 -0.000146556 0.000126095 ------------------------------------------------------------------- Cartesian Forces: Max 0.000193006 RMS 0.000063148 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000266422 RMS 0.000038001 Search for a saddle point. Step number 3 out of a maximum of 129 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 --- -0.20394 0.00145 0.00167 0.00192 0.00240 Eigenvalues --- 0.00282 0.00679 0.01624 0.02443 0.03388 Eigenvalues --- 0.03479 0.03788 0.03967 0.04383 0.04399 Eigenvalues --- 0.04463 0.04525 0.04553 0.04569 0.05312 Eigenvalues --- 0.06265 0.06923 0.07211 0.07569 0.08114 Eigenvalues --- 0.10613 0.11957 0.12100 0.12337 0.12575 Eigenvalues --- 0.13167 0.13585 0.14009 0.14454 0.14777 Eigenvalues --- 0.15852 0.16301 0.17162 0.19696 0.20670 Eigenvalues --- 0.20938 0.21038 0.22633 0.23786 0.25638 Eigenvalues --- 0.26646 0.27718 0.28258 0.30167 0.31254 Eigenvalues --- 0.32562 0.32715 0.32824 0.33089 0.33159 Eigenvalues --- 0.33244 0.33327 0.33551 0.33574 0.33807 Eigenvalues --- 0.33990 0.34387 0.38415 Eigenvectors required to have negative eigenvalues: R22 R21 R20 R23 R7 1 0.65035 -0.63502 0.26624 -0.26403 -0.07771 R10 D29 D40 A38 A14 1 0.07699 -0.04964 0.04129 -0.04129 0.03863 RFO step: Lambda0=8.947426133D-13 Lambda=-3.68073417D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00424119 RMS(Int)= 0.00001739 Iteration 2 RMS(Cart)= 0.00001818 RMS(Int)= 0.00000068 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000068 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05817 0.00003 0.00000 0.00009 0.00009 2.05825 R2 2.05310 0.00002 0.00000 -0.00001 -0.00001 2.05309 R3 2.05752 0.00001 0.00000 0.00004 0.00004 2.05756 R4 2.87030 0.00002 0.00000 -0.00011 -0.00011 2.87019 R5 2.90416 -0.00004 0.00000 -0.00026 -0.00026 2.90390 R6 2.87407 0.00002 0.00000 -0.00002 -0.00002 2.87405 R7 2.77528 -0.00002 0.00000 0.00063 0.00063 2.77591 R8 2.06668 0.00001 0.00000 -0.00001 -0.00001 2.06667 R9 2.87405 0.00000 0.00000 -0.00009 -0.00009 2.87396 R10 2.73295 -0.00002 0.00000 0.00013 0.00013 2.73308 R11 2.05905 0.00002 0.00000 0.00006 0.00006 2.05911 R12 2.06264 0.00003 0.00000 0.00007 0.00007 2.06271 R13 2.87923 0.00002 0.00000 0.00006 0.00006 2.87928 R14 2.05697 0.00001 0.00000 0.00003 0.00003 2.05700 R15 2.05819 0.00002 0.00000 0.00005 0.00005 2.05823 R16 2.06130 0.00002 0.00000 0.00004 0.00004 2.06135 R17 2.05937 0.00001 0.00000 0.00005 0.00005 2.05942 R18 2.05518 0.00002 0.00000 0.00008 0.00008 2.05526 R19 2.05774 0.00002 0.00000 0.00003 0.00003 2.05776 R20 2.56386 -0.00023 0.00000 -0.00053 -0.00053 2.56333 R21 2.20152 0.00003 0.00000 0.00005 0.00005 2.20158 R22 2.23757 0.00002 0.00000 0.00034 0.00034 2.23791 R23 2.56588 -0.00027 0.00000 -0.00056 -0.00056 2.56531 A1 1.89827 0.00000 0.00000 -0.00019 -0.00019 1.89809 A2 1.89192 0.00001 0.00000 0.00007 0.00007 1.89199 A3 1.91463 -0.00001 0.00000 0.00014 0.00014 1.91477 A4 1.89865 -0.00001 0.00000 0.00016 0.00016 1.89881 A5 1.94713 -0.00001 0.00000 -0.00042 -0.00042 1.94672 A6 1.91231 0.00002 0.00000 0.00025 0.00025 1.91256 A7 1.98663 -0.00003 0.00000 0.00039 0.00039 1.98701 A8 1.95234 0.00005 0.00000 0.00035 0.00035 1.95269 A9 1.91931 0.00000 0.00000 -0.00036 -0.00036 1.91895 A10 1.93222 0.00001 0.00000 0.00026 0.00026 1.93248 A11 1.88966 0.00001 0.00000 -0.00049 -0.00049 1.88917 A12 1.77047 -0.00003 0.00000 -0.00026 -0.00026 1.77021 A13 1.88748 0.00004 0.00000 0.00001 0.00001 1.88749 A14 2.00420 -0.00005 0.00000 0.00039 0.00039 2.00459 A15 1.94550 0.00000 0.00000 -0.00070 -0.00070 1.94480 A16 1.93252 0.00002 0.00000 0.00016 0.00016 1.93268 A17 1.85905 -0.00002 0.00000 -0.00051 -0.00051 1.85853 A18 1.82996 0.00001 0.00000 0.00058 0.00058 1.83054 A19 1.89823 0.00000 0.00000 -0.00008 -0.00008 1.89815 A20 1.89675 -0.00001 0.00000 0.00026 0.00026 1.89701 A21 1.96451 0.00001 0.00000 0.00004 0.00004 1.96455 A22 1.86548 -0.00001 0.00000 -0.00014 -0.00014 1.86535 A23 1.91496 -0.00001 0.00000 -0.00009 -0.00009 1.91487 A24 1.92108 0.00001 0.00000 0.00000 0.00000 1.92108 A25 1.93936 0.00001 0.00000 0.00008 0.00008 1.93944 A26 1.93051 -0.00001 0.00000 -0.00010 -0.00010 1.93041 A27 1.93560 0.00000 0.00000 0.00003 0.00003 1.93563 A28 1.88692 0.00000 0.00000 0.00000 0.00000 1.88692 A29 1.88537 0.00000 0.00000 0.00004 0.00004 1.88540 A30 1.88416 0.00000 0.00000 -0.00005 -0.00005 1.88411 A31 1.94151 0.00001 0.00000 0.00013 0.00013 1.94164 A32 1.93509 0.00000 0.00000 -0.00008 -0.00008 1.93500 A33 1.90393 0.00000 0.00000 -0.00004 -0.00004 1.90390 A34 1.90089 -0.00001 0.00000 -0.00002 -0.00002 1.90087 A35 1.89201 -0.00001 0.00000 0.00001 0.00001 1.89201 A36 1.88918 0.00000 0.00000 0.00000 0.00000 1.88919 A37 1.96663 -0.00003 0.00000 0.00033 0.00033 1.96696 A38 1.80510 0.00001 0.00000 0.00073 0.00073 1.80583 A39 2.77810 0.00003 0.00000 0.00125 0.00125 2.77935 A40 1.93851 -0.00004 0.00000 -0.00048 -0.00049 1.93802 A41 1.78778 -0.00001 0.00000 -0.00029 -0.00029 1.78749 D1 -1.19160 0.00002 0.00000 0.01020 0.01020 -1.18141 D2 1.01480 0.00005 0.00000 0.01116 0.01116 1.02596 D3 2.96801 0.00003 0.00000 0.01083 0.01083 2.97884 D4 0.91305 0.00001 0.00000 0.00978 0.00978 0.92283 D5 3.11945 0.00003 0.00000 0.01075 0.01075 3.13020 D6 -1.21052 0.00002 0.00000 0.01041 0.01041 -1.20011 D7 3.01663 0.00001 0.00000 0.00988 0.00988 3.02650 D8 -1.06016 0.00003 0.00000 0.01085 0.01085 -1.04931 D9 0.89305 0.00001 0.00000 0.01051 0.01051 0.90356 D10 -3.06625 0.00004 0.00000 0.00446 0.00447 -3.06178 D11 1.04934 0.00002 0.00000 0.00397 0.00397 1.05331 D12 -1.02830 0.00004 0.00000 0.00346 0.00346 -1.02485 D13 1.00003 0.00000 0.00000 0.00346 0.00346 1.00349 D14 -1.16757 -0.00002 0.00000 0.00297 0.00297 -1.16460 D15 3.03797 0.00000 0.00000 0.00245 0.00245 3.04043 D16 -0.92631 0.00003 0.00000 0.00390 0.00390 -0.92241 D17 -3.09391 0.00001 0.00000 0.00340 0.00340 -3.09050 D18 1.11163 0.00002 0.00000 0.00289 0.00289 1.11452 D19 -3.10202 -0.00001 0.00000 0.00122 0.00122 -3.10080 D20 -0.98392 -0.00001 0.00000 0.00122 0.00122 -0.98269 D21 1.09491 -0.00001 0.00000 0.00115 0.00115 1.09606 D22 -0.86633 0.00000 0.00000 0.00223 0.00223 -0.86411 D23 1.25177 0.00000 0.00000 0.00223 0.00223 1.25400 D24 -2.95258 0.00000 0.00000 0.00216 0.00216 -2.95042 D25 1.13618 0.00000 0.00000 0.00164 0.00164 1.13782 D26 -3.02890 0.00000 0.00000 0.00164 0.00164 -3.02725 D27 -0.95007 0.00000 0.00000 0.00157 0.00157 -0.94850 D28 0.88507 -0.00002 0.00000 0.00074 0.00074 0.88581 D29 -1.29534 0.00001 0.00000 0.00082 0.00082 -1.29452 D30 2.95394 0.00002 0.00000 0.00084 0.00084 2.95478 D31 0.85059 0.00001 0.00000 0.00162 0.00162 0.85221 D32 -1.17425 0.00003 0.00000 0.00169 0.00169 -1.17256 D33 2.97640 0.00001 0.00000 0.00148 0.00148 2.97788 D34 -1.29300 -0.00001 0.00000 0.00119 0.00119 -1.29181 D35 2.96535 0.00000 0.00000 0.00125 0.00125 2.96661 D36 0.83282 -0.00001 0.00000 0.00104 0.00104 0.83386 D37 2.99171 0.00000 0.00000 0.00140 0.00140 2.99311 D38 0.96688 0.00001 0.00000 0.00146 0.00146 0.96834 D39 -1.16566 0.00000 0.00000 0.00125 0.00125 -1.16441 D40 -1.36873 -0.00006 0.00000 -0.00327 -0.00327 -1.37200 D41 0.68644 -0.00003 0.00000 -0.00394 -0.00394 0.68250 D42 2.73577 -0.00001 0.00000 -0.00372 -0.00372 2.73206 D43 1.02733 0.00000 0.00000 0.00087 0.00087 1.02821 D44 3.12322 0.00000 0.00000 0.00086 0.00086 3.12409 D45 -1.06999 0.00000 0.00000 0.00075 0.00075 -1.06924 D46 -3.13955 0.00001 0.00000 0.00074 0.00074 -3.13882 D47 -1.04367 0.00001 0.00000 0.00073 0.00073 -1.04294 D48 1.04630 0.00000 0.00000 0.00062 0.00062 1.04692 D49 -1.09140 0.00000 0.00000 0.00051 0.00051 -1.09089 D50 1.00449 0.00000 0.00000 0.00051 0.00051 1.00499 D51 3.09446 -0.00001 0.00000 0.00040 0.00040 3.09485 D52 1.27140 -0.00006 0.00000 -0.00230 -0.00230 1.26910 D53 -0.64160 -0.00003 0.00000 -0.00378 -0.00378 -0.64538 D54 -0.53978 -0.00001 0.00000 0.00595 0.00595 -0.53383 D55 1.26770 -0.00001 0.00000 -0.00121 -0.00121 1.26649 Item Value Threshold Converged? Maximum Force 0.000266 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.022785 0.001800 NO RMS Displacement 0.004242 0.001200 NO Predicted change in Energy=-1.840359D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.004574 -1.023629 1.434567 2 1 0 -0.276492 -1.719559 1.849169 3 1 0 -0.982948 -0.107076 2.017522 4 1 0 -1.993979 -1.470139 1.519551 5 6 0 -0.688055 -0.762019 -0.027709 6 6 0 0.619179 0.014235 -0.251191 7 1 0 0.713609 0.221495 -1.320847 8 6 0 1.868991 -0.673149 0.276456 9 1 0 1.872430 -1.706776 -0.068380 10 1 0 1.818126 -0.702890 1.366403 11 6 0 3.150106 0.021350 -0.168438 12 1 0 3.171848 1.056666 0.167002 13 1 0 4.022913 -0.485591 0.240840 14 1 0 3.237816 0.016890 -1.255714 15 6 0 -0.700573 -2.042516 -0.848228 16 1 0 -0.432228 -1.848878 -1.886571 17 1 0 -0.008995 -2.773646 -0.435874 18 1 0 -1.701850 -2.469945 -0.825870 19 8 0 -1.783460 -0.006797 -0.650231 20 8 0 -2.128525 1.096189 0.059931 21 1 0 -1.241509 1.827912 -0.127334 22 8 0 0.591974 1.297796 0.414748 23 8 0 -0.130273 2.200695 -0.296554 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089181 0.000000 3 H 1.086450 1.768480 0.000000 4 H 1.088814 1.766527 1.768643 0.000000 5 C 1.518840 2.146843 2.167690 2.144967 0.000000 6 C 2.560375 2.867016 2.780034 3.488193 1.536677 7 H 3.477757 3.846685 3.759118 4.273233 2.145733 8 C 3.117922 2.858583 3.388998 4.135579 2.576606 9 H 3.317031 2.880109 3.881135 4.186484 2.729525 10 H 2.841682 2.377836 2.936829 3.891564 2.868447 11 C 4.574163 4.340861 4.677291 5.615644 3.919815 12 H 4.834961 4.735837 4.694790 5.907614 4.271344 13 H 5.195199 4.753344 5.325271 6.229561 4.726706 14 H 5.130124 5.000591 5.342686 6.106147 4.186545 15 C 2.518274 2.749563 3.469609 2.758060 1.520882 16 H 3.469666 3.741221 4.310349 3.766189 2.168428 17 H 2.748142 2.530627 3.752110 3.076195 2.162028 18 H 2.772653 3.122588 3.766278 2.566311 2.140527 19 O 2.446834 3.384007 2.787074 2.625575 1.468948 20 O 2.765235 3.815735 2.567559 2.955442 2.352780 21 H 3.259902 4.174011 2.900248 3.762391 2.650279 22 O 2.996333 3.451988 2.650081 3.945783 2.465173 23 O 3.762639 4.471453 3.377545 4.499629 3.026726 6 7 8 9 10 6 C 0.000000 7 H 1.093635 0.000000 8 C 1.520835 2.164873 0.000000 9 H 2.136805 2.574834 1.089636 0.000000 10 H 2.137370 3.048894 1.091538 1.751952 0.000000 11 C 2.532289 2.702706 1.523651 2.151484 2.157413 12 H 2.788846 2.992348 2.168335 3.062760 2.523324 13 H 3.475244 3.726973 2.162366 2.492285 2.484994 14 H 2.804698 2.533324 2.167344 2.499012 3.067426 15 C 2.515636 2.710909 3.121337 2.709471 3.611514 16 H 2.692790 2.432988 3.369961 2.938956 4.118158 17 H 2.863737 3.205652 2.906258 2.193861 3.297666 18 H 3.447983 3.650109 4.146626 3.732520 4.507635 19 O 2.435642 2.595611 3.826640 4.073575 4.186022 20 O 2.969394 3.278622 4.376937 4.886790 4.529858 21 H 2.601332 2.797773 4.011679 4.711063 4.242355 22 O 1.446286 2.045852 2.352557 3.301580 2.532161 23 O 2.311784 2.382970 3.547447 4.396727 3.872014 11 12 13 14 15 11 C 0.000000 12 H 1.088518 0.000000 13 H 1.089169 1.763043 0.000000 14 H 1.090817 1.763408 1.763105 0.000000 15 C 4.421469 5.062733 5.091307 4.462971 0.000000 16 H 4.391224 5.064456 5.121788 4.165129 1.089799 17 H 4.226516 5.015228 4.685021 4.359015 1.087597 18 H 5.493655 6.097189 6.152109 5.547019 1.088922 19 O 4.957115 5.133605 5.893829 5.057706 2.314303 20 O 5.391788 5.301602 6.354128 5.629692 3.565848 21 H 4.748857 4.489897 5.762117 4.961593 3.973980 22 O 2.917783 2.602936 3.870666 3.381072 3.797824 23 O 3.940412 3.525293 4.975327 4.127108 4.316761 16 17 18 19 20 16 H 0.000000 17 H 1.771679 0.000000 18 H 1.767131 1.763545 0.000000 19 O 2.597620 3.293954 2.470751 0.000000 20 O 3.916595 4.440029 3.699191 1.356458 0.000000 21 H 4.155555 4.773743 4.378521 1.983252 1.165025 22 O 4.030710 4.202542 4.582209 2.911842 2.750937 23 O 4.361006 4.977769 4.956300 2.780491 2.310849 21 22 23 21 H 0.000000 22 O 1.984071 0.000000 23 O 1.184250 1.357505 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 -0.997120 -1.026947 1.436296 2 1 0 -0.264253 -1.718602 1.849617 3 1 0 -0.980146 -0.110446 2.019488 4 1 0 -1.983695 -1.479424 1.522610 5 6 0 -0.684343 -0.763020 -0.026368 6 6 0 0.617866 0.021147 -0.251553 7 1 0 0.709466 0.229277 -1.321286 8 6 0 1.872569 -0.658856 0.274046 9 1 0 1.881716 -1.692345 -0.071099 10 1 0 1.823496 -0.689214 1.364057 11 6 0 3.148824 0.043464 -0.172536 12 1 0 3.164834 1.078796 0.163176 13 1 0 4.025269 -0.458334 0.235304 14 1 0 3.234952 0.039842 -1.259941 15 6 0 -0.690372 -2.043335 -0.847245 16 1 0 -0.424732 -1.847791 -1.885927 17 1 0 0.006201 -2.770409 -0.436127 18 1 0 -1.689025 -2.476786 -0.823534 19 8 0 -1.785190 -0.014223 -0.647050 20 8 0 -2.135833 1.086464 0.063944 21 1 0 -1.253513 1.823563 -0.124415 22 8 0 0.583925 1.304331 0.414803 23 8 0 -0.144791 2.203072 -0.295167 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7153823 1.1530921 0.8408331 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 626.0800063097 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 = 626.0639797443 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.64D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-ts67.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000200 0.000157 0.000336 Ang= 0.05 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7583 S= 0.5041 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) = -537.151951317 A.U. after 14 cycles NFock= 14 Conv=0.53D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7583 S= 0.5041 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7583, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001780 0.000001653 -0.000003202 2 1 0.000000603 -0.000003026 -0.000001594 3 1 0.000002125 -0.000000320 0.000000886 4 1 -0.000001061 0.000000624 -0.000000388 5 6 -0.000016094 0.000014592 -0.000003393 6 6 -0.000002723 0.000007387 0.000003206 7 1 -0.000000460 0.000000545 0.000000024 8 6 -0.000000489 0.000001641 -0.000000807 9 1 -0.000001312 -0.000001860 -0.000000891 10 1 0.000000178 -0.000000221 0.000000266 11 6 -0.000000205 -0.000001138 -0.000000981 12 1 0.000000214 -0.000000021 -0.000000495 13 1 0.000000530 -0.000000789 -0.000000829 14 1 -0.000000108 -0.000000360 -0.000001397 15 6 -0.000000349 0.000000157 0.000001869 16 1 -0.000000876 0.000000841 -0.000000456 17 1 0.000001288 0.000000293 0.000000130 18 1 -0.000000723 0.000000300 -0.000000158 19 8 0.000009231 0.000010298 0.000017204 20 8 0.000009947 -0.000019019 -0.000008663 21 1 0.000000529 -0.000001371 0.000002601 22 8 -0.000013838 0.000010212 -0.000015246 23 8 0.000011812 -0.000020418 0.000012312 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020418 RMS 0.000006464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000027848 RMS 0.000004208 Search for a saddle point. Step number 4 out of a maximum of 129 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 --- -0.20394 0.00149 0.00167 0.00192 0.00241 Eigenvalues --- 0.00289 0.00677 0.01622 0.02443 0.03388 Eigenvalues --- 0.03479 0.03787 0.03960 0.04383 0.04398 Eigenvalues --- 0.04462 0.04525 0.04553 0.04569 0.05311 Eigenvalues --- 0.06266 0.06922 0.07211 0.07569 0.08116 Eigenvalues --- 0.10614 0.11957 0.12100 0.12337 0.12580 Eigenvalues --- 0.13167 0.13585 0.14009 0.14454 0.14777 Eigenvalues --- 0.15852 0.16302 0.17162 0.19695 0.20670 Eigenvalues --- 0.20939 0.21034 0.22634 0.23785 0.25640 Eigenvalues --- 0.26651 0.27719 0.28259 0.30167 0.31247 Eigenvalues --- 0.32562 0.32715 0.32823 0.33089 0.33159 Eigenvalues --- 0.33243 0.33326 0.33550 0.33574 0.33805 Eigenvalues --- 0.33988 0.34386 0.38539 Eigenvectors required to have negative eigenvalues: R22 R21 R20 R23 R7 1 0.65032 -0.63507 0.26615 -0.26404 -0.07769 R10 D29 A38 D40 A14 1 0.07707 -0.04961 -0.04144 0.04123 0.03858 RFO step: Lambda0=2.255504117D-11 Lambda=-1.51469130D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00027014 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 2.05825 0.00000 0.00000 0.00000 0.00000 2.05826 R2 2.05309 0.00000 0.00000 0.00000 0.00000 2.05310 R3 2.05756 0.00000 0.00000 0.00000 0.00000 2.05756 R4 2.87019 -0.00001 0.00000 0.00000 0.00000 2.87019 R5 2.90390 0.00000 0.00000 0.00000 0.00000 2.90390 R6 2.87405 0.00000 0.00000 0.00001 0.00001 2.87406 R7 2.77591 -0.00002 0.00000 -0.00011 -0.00011 2.77580 R8 2.06667 0.00000 0.00000 0.00000 0.00000 2.06667 R9 2.87396 0.00000 0.00000 0.00000 0.00000 2.87396 R10 2.73308 -0.00001 0.00000 -0.00002 -0.00002 2.73307 R11 2.05911 0.00000 0.00000 0.00000 0.00000 2.05912 R12 2.06271 0.00000 0.00000 0.00000 0.00000 2.06271 R13 2.87928 0.00000 0.00000 0.00000 0.00000 2.87928 R14 2.05700 0.00000 0.00000 0.00000 0.00000 2.05701 R15 2.05823 0.00000 0.00000 0.00000 0.00000 2.05823 R16 2.06135 0.00000 0.00000 0.00000 0.00000 2.06135 R17 2.05942 0.00000 0.00000 0.00000 0.00000 2.05942 R18 2.05526 0.00000 0.00000 0.00000 0.00000 2.05526 R19 2.05776 0.00000 0.00000 0.00000 0.00000 2.05777 R20 2.56333 -0.00002 0.00000 -0.00007 -0.00007 2.56327 R21 2.20158 0.00000 0.00000 0.00001 0.00001 2.20159 R22 2.23791 0.00000 0.00000 -0.00003 -0.00003 2.23787 R23 2.56531 -0.00003 0.00000 -0.00008 -0.00008 2.56523 A1 1.89809 0.00000 0.00000 0.00001 0.00001 1.89810 A2 1.89199 0.00000 0.00000 0.00000 0.00000 1.89199 A3 1.91477 0.00000 0.00000 -0.00002 -0.00002 1.91474 A4 1.89881 0.00000 0.00000 0.00000 0.00000 1.89881 A5 1.94672 0.00000 0.00000 0.00003 0.00003 1.94674 A6 1.91256 0.00000 0.00000 -0.00001 -0.00001 1.91255 A7 1.98701 0.00000 0.00000 -0.00003 -0.00003 1.98699 A8 1.95269 0.00000 0.00000 -0.00002 -0.00002 1.95267 A9 1.91895 0.00000 0.00000 0.00003 0.00003 1.91897 A10 1.93248 0.00000 0.00000 -0.00001 -0.00001 1.93247 A11 1.88917 0.00000 0.00000 0.00003 0.00003 1.88920 A12 1.77021 0.00000 0.00000 0.00001 0.00001 1.77022 A13 1.88749 0.00000 0.00000 0.00002 0.00002 1.88751 A14 2.00459 0.00000 0.00000 -0.00002 -0.00002 2.00457 A15 1.94480 0.00000 0.00000 0.00002 0.00002 1.94482 A16 1.93268 0.00000 0.00000 0.00003 0.00003 1.93271 A17 1.85853 0.00000 0.00000 0.00000 0.00000 1.85854 A18 1.83054 0.00000 0.00000 -0.00004 -0.00004 1.83050 A19 1.89815 0.00000 0.00000 0.00002 0.00002 1.89818 A20 1.89701 0.00000 0.00000 -0.00004 -0.00004 1.89698 A21 1.96455 0.00000 0.00000 0.00001 0.00001 1.96456 A22 1.86535 0.00000 0.00000 -0.00001 -0.00001 1.86534 A23 1.91487 0.00000 0.00000 0.00001 0.00001 1.91487 A24 1.92108 0.00000 0.00000 0.00001 0.00001 1.92109 A25 1.93944 0.00000 0.00000 0.00000 0.00000 1.93943 A26 1.93041 0.00000 0.00000 0.00001 0.00001 1.93042 A27 1.93563 0.00000 0.00000 0.00000 0.00000 1.93563 A28 1.88692 0.00000 0.00000 0.00000 0.00000 1.88692 A29 1.88540 0.00000 0.00000 0.00000 0.00000 1.88541 A30 1.88411 0.00000 0.00000 0.00000 0.00000 1.88411 A31 1.94164 0.00000 0.00000 -0.00002 -0.00002 1.94162 A32 1.93500 0.00000 0.00000 0.00001 0.00001 1.93501 A33 1.90390 0.00000 0.00000 0.00001 0.00001 1.90391 A34 1.90087 0.00000 0.00000 0.00000 0.00000 1.90087 A35 1.89201 0.00000 0.00000 0.00000 0.00000 1.89201 A36 1.88919 0.00000 0.00000 0.00001 0.00001 1.88919 A37 1.96696 0.00000 0.00000 -0.00002 -0.00002 1.96694 A38 1.80583 0.00000 0.00000 -0.00003 -0.00003 1.80580 A39 2.77935 0.00000 0.00000 -0.00008 -0.00008 2.77928 A40 1.93802 0.00000 0.00000 0.00001 0.00001 1.93803 A41 1.78749 0.00000 0.00000 0.00001 0.00001 1.78749 D1 -1.18141 0.00000 0.00000 -0.00050 -0.00050 -1.18190 D2 1.02596 0.00000 0.00000 -0.00056 -0.00056 1.02541 D3 2.97884 0.00000 0.00000 -0.00053 -0.00053 2.97830 D4 0.92283 0.00000 0.00000 -0.00048 -0.00048 0.92235 D5 3.13020 0.00000 0.00000 -0.00054 -0.00054 3.12965 D6 -1.20011 0.00000 0.00000 -0.00052 -0.00052 -1.20063 D7 3.02650 0.00000 0.00000 -0.00048 -0.00048 3.02603 D8 -1.04931 0.00000 0.00000 -0.00054 -0.00054 -1.04985 D9 0.90356 0.00000 0.00000 -0.00052 -0.00052 0.90305 D10 -3.06178 0.00000 0.00000 -0.00019 -0.00019 -3.06197 D11 1.05331 0.00000 0.00000 -0.00022 -0.00022 1.05309 D12 -1.02485 0.00000 0.00000 -0.00017 -0.00017 -1.02502 D13 1.00349 0.00000 0.00000 -0.00013 -0.00013 1.00336 D14 -1.16460 0.00000 0.00000 -0.00016 -0.00016 -1.16476 D15 3.04043 0.00000 0.00000 -0.00011 -0.00011 3.04032 D16 -0.92241 0.00000 0.00000 -0.00015 -0.00015 -0.92256 D17 -3.09050 0.00000 0.00000 -0.00018 -0.00018 -3.09068 D18 1.11452 0.00000 0.00000 -0.00013 -0.00013 1.11439 D19 -3.10080 0.00000 0.00000 -0.00025 -0.00025 -3.10105 D20 -0.98269 0.00000 0.00000 -0.00026 -0.00026 -0.98295 D21 1.09606 0.00000 0.00000 -0.00024 -0.00024 1.09582 D22 -0.86411 0.00000 0.00000 -0.00032 -0.00032 -0.86442 D23 1.25400 0.00000 0.00000 -0.00033 -0.00033 1.25368 D24 -2.95042 0.00000 0.00000 -0.00031 -0.00031 -2.95073 D25 1.13782 0.00000 0.00000 -0.00028 -0.00028 1.13754 D26 -3.02725 0.00000 0.00000 -0.00029 -0.00029 -3.02755 D27 -0.94850 0.00000 0.00000 -0.00027 -0.00027 -0.94877 D28 0.88581 0.00000 0.00000 -0.00004 -0.00004 0.88576 D29 -1.29452 0.00000 0.00000 -0.00005 -0.00005 -1.29457 D30 2.95478 0.00000 0.00000 -0.00005 -0.00005 2.95473 D31 0.85221 0.00000 0.00000 -0.00023 -0.00023 0.85198 D32 -1.17256 0.00000 0.00000 -0.00021 -0.00021 -1.17277 D33 2.97788 0.00000 0.00000 -0.00020 -0.00020 2.97768 D34 -1.29181 0.00000 0.00000 -0.00025 -0.00025 -1.29206 D35 2.96661 0.00000 0.00000 -0.00023 -0.00023 2.96637 D36 0.83386 0.00000 0.00000 -0.00022 -0.00022 0.83364 D37 2.99311 0.00000 0.00000 -0.00025 -0.00025 2.99286 D38 0.96834 0.00000 0.00000 -0.00023 -0.00023 0.96811 D39 -1.16441 0.00000 0.00000 -0.00022 -0.00022 -1.16463 D40 -1.37200 0.00000 0.00000 0.00013 0.00013 -1.37187 D41 0.68250 0.00000 0.00000 0.00015 0.00015 0.68265 D42 2.73206 0.00000 0.00000 0.00017 0.00017 2.73222 D43 1.02821 0.00000 0.00000 -0.00015 -0.00015 1.02806 D44 3.12409 0.00000 0.00000 -0.00016 -0.00016 3.12393 D45 -1.06924 0.00000 0.00000 -0.00015 -0.00015 -1.06939 D46 -3.13882 0.00000 0.00000 -0.00011 -0.00011 -3.13893 D47 -1.04294 0.00000 0.00000 -0.00012 -0.00012 -1.04306 D48 1.04692 0.00000 0.00000 -0.00011 -0.00011 1.04681 D49 -1.09089 0.00000 0.00000 -0.00011 -0.00011 -1.09100 D50 1.00499 0.00000 0.00000 -0.00012 -0.00012 1.00487 D51 3.09485 0.00000 0.00000 -0.00012 -0.00012 3.09473 D52 1.26910 0.00000 0.00000 0.00012 0.00012 1.26921 D53 -0.64538 0.00000 0.00000 0.00015 0.00015 -0.64524 D54 -0.53383 0.00000 0.00000 -0.00027 -0.00027 -0.53410 D55 1.26649 0.00000 0.00000 0.00008 0.00008 1.26657 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001087 0.001800 YES RMS Displacement 0.000270 0.001200 YES Predicted change in Energy=-7.562179D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0892 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0864 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0888 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5188 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5367 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5209 -DE/DX = 0.0 ! ! R7 R(5,19) 1.4689 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0936 -DE/DX = 0.0 ! ! R9 R(6,8) 1.5208 -DE/DX = 0.0 ! ! R10 R(6,22) 1.4463 -DE/DX = 0.0 ! ! R11 R(8,9) 1.0896 -DE/DX = 0.0 ! ! R12 R(8,10) 1.0915 -DE/DX = 0.0 ! ! R13 R(8,11) 1.5237 -DE/DX = 0.0 ! ! R14 R(11,12) 1.0885 -DE/DX = 0.0 ! ! R15 R(11,13) 1.0892 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0908 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0898 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0876 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0889 -DE/DX = 0.0 ! ! R20 R(19,20) 1.3565 -DE/DX = 0.0 ! ! R21 R(20,21) 1.165 -DE/DX = 0.0 ! ! R22 R(21,23) 1.1842 -DE/DX = 0.0 ! ! R23 R(22,23) 1.3575 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.7523 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.4031 -DE/DX = 0.0 ! ! A3 A(2,1,5) 109.708 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.794 -DE/DX = 0.0 ! ! A5 A(3,1,5) 111.5387 -DE/DX = 0.0 ! ! A6 A(4,1,5) 109.5816 -DE/DX = 0.0 ! ! A7 A(1,5,6) 113.8476 -DE/DX = 0.0 ! ! A8 A(1,5,15) 111.8808 -DE/DX = 0.0 ! ! A9 A(1,5,19) 109.9475 -DE/DX = 0.0 ! ! A10 A(6,5,15) 110.723 -DE/DX = 0.0 ! ! A11 A(6,5,19) 108.2414 -DE/DX = 0.0 ! ! A12 A(15,5,19) 101.4254 -DE/DX = 0.0 ! ! A13 A(5,6,7) 108.1454 -DE/DX = 0.0 ! ! A14 A(5,6,8) 114.8545 -DE/DX = 0.0 ! ! A15 A(5,6,22) 111.4291 -DE/DX = 0.0 ! ! A16 A(7,6,8) 110.7345 -DE/DX = 0.0 ! ! A17 A(7,6,22) 106.4862 -DE/DX = 0.0 ! ! A18 A(8,6,22) 104.8822 -DE/DX = 0.0 ! ! A19 A(6,8,9) 108.7562 -DE/DX = 0.0 ! ! A20 A(6,8,10) 108.6907 -DE/DX = 0.0 ! ! A21 A(6,8,11) 112.5604 -DE/DX = 0.0 ! ! A22 A(9,8,10) 106.8764 -DE/DX = 0.0 ! ! A23 A(9,8,11) 109.7138 -DE/DX = 0.0 ! ! A24 A(10,8,11) 110.07 -DE/DX = 0.0 ! ! A25 A(8,11,12) 111.1216 -DE/DX = 0.0 ! ! A26 A(8,11,13) 110.6046 -DE/DX = 0.0 ! ! A27 A(8,11,14) 110.9032 -DE/DX = 0.0 ! ! A28 A(12,11,13) 108.1126 -DE/DX = 0.0 ! ! A29 A(12,11,14) 108.0257 -DE/DX = 0.0 ! ! A30 A(13,11,14) 107.9516 -DE/DX = 0.0 ! ! A31 A(5,15,16) 111.248 -DE/DX = 0.0 ! ! A32 A(5,15,17) 110.8675 -DE/DX = 0.0 ! ! A33 A(5,15,18) 109.0853 -DE/DX = 0.0 ! ! A34 A(16,15,17) 108.9118 -DE/DX = 0.0 ! ! A35 A(16,15,18) 108.4044 -DE/DX = 0.0 ! ! A36 A(17,15,18) 108.2425 -DE/DX = 0.0 ! ! A37 A(5,19,20) 112.6985 -DE/DX = 0.0 ! ! A38 A(19,20,21) 103.4664 -DE/DX = 0.0 ! ! A39 A(20,21,23) 159.2451 -DE/DX = 0.0 ! ! A40 A(6,22,23) 111.0404 -DE/DX = 0.0 ! ! A41 A(21,23,22) 102.4154 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) -67.6895 -DE/DX = 0.0 ! ! D2 D(2,1,5,15) 58.7833 -DE/DX = 0.0 ! ! D3 D(2,1,5,19) 170.6748 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) 52.8743 -DE/DX = 0.0 ! ! D5 D(3,1,5,15) 179.3472 -DE/DX = 0.0 ! ! D6 D(3,1,5,19) -68.7613 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) 173.4059 -DE/DX = 0.0 ! ! D8 D(4,1,5,15) -60.1212 -DE/DX = 0.0 ! ! D9 D(4,1,5,19) 51.7703 -DE/DX = 0.0 ! ! D10 D(1,5,6,7) -175.4273 -DE/DX = 0.0 ! ! D11 D(1,5,6,8) 60.3503 -DE/DX = 0.0 ! ! D12 D(1,5,6,22) -58.7196 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) 57.4958 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) -66.7266 -DE/DX = 0.0 ! ! D15 D(15,5,6,22) 174.2035 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) -52.8504 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) -177.0728 -DE/DX = 0.0 ! ! D18 D(19,5,6,22) 63.8574 -DE/DX = 0.0 ! ! D19 D(1,5,15,16) -177.6629 -DE/DX = 0.0 ! ! D20 D(1,5,15,17) -56.3042 -DE/DX = 0.0 ! ! D21 D(1,5,15,18) 62.7999 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) -49.5096 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) 71.8491 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) -169.0468 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) 65.1924 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) -173.4489 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) -54.3448 -DE/DX = 0.0 ! ! D28 D(1,5,19,20) 50.7531 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) -74.1705 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) 169.2965 -DE/DX = 0.0 ! ! D31 D(5,6,8,9) 48.828 -DE/DX = 0.0 ! ! D32 D(5,6,8,10) -67.1826 -DE/DX = 0.0 ! ! D33 D(5,6,8,11) 170.6199 -DE/DX = 0.0 ! ! D34 D(7,6,8,9) -74.0153 -DE/DX = 0.0 ! ! D35 D(7,6,8,10) 169.9741 -DE/DX = 0.0 ! ! D36 D(7,6,8,11) 47.7766 -DE/DX = 0.0 ! ! D37 D(22,6,8,9) 171.4925 -DE/DX = 0.0 ! ! D38 D(22,6,8,10) 55.4819 -DE/DX = 0.0 ! ! D39 D(22,6,8,11) -66.7157 -DE/DX = 0.0 ! ! D40 D(5,6,22,23) -78.6096 -DE/DX = 0.0 ! ! D41 D(7,6,22,23) 39.1043 -DE/DX = 0.0 ! ! D42 D(8,6,22,23) 156.5353 -DE/DX = 0.0 ! ! D43 D(6,8,11,12) 58.9119 -DE/DX = 0.0 ! ! D44 D(6,8,11,13) 178.997 -DE/DX = 0.0 ! ! D45 D(6,8,11,14) -61.2629 -DE/DX = 0.0 ! ! D46 D(9,8,11,12) -179.8411 -DE/DX = 0.0 ! ! D47 D(9,8,11,13) -59.7559 -DE/DX = 0.0 ! ! D48 D(9,8,11,14) 59.9841 -DE/DX = 0.0 ! ! D49 D(10,8,11,12) -62.5033 -DE/DX = 0.0 ! ! D50 D(10,8,11,13) 57.5819 -DE/DX = 0.0 ! ! D51 D(10,8,11,14) 177.3219 -DE/DX = 0.0 ! ! D52 D(5,19,20,21) 72.7138 -DE/DX = 0.0 ! ! D53 D(19,20,21,23) -36.9777 -DE/DX = 0.0 ! ! D54 D(20,21,23,22) -30.5859 -DE/DX = 0.0 ! ! D55 D(6,22,23,21) 72.5648 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.004574 -1.023629 1.434567 2 1 0 -0.276492 -1.719559 1.849169 3 1 0 -0.982948 -0.107076 2.017522 4 1 0 -1.993979 -1.470139 1.519551 5 6 0 -0.688055 -0.762019 -0.027709 6 6 0 0.619179 0.014235 -0.251191 7 1 0 0.713609 0.221495 -1.320847 8 6 0 1.868991 -0.673149 0.276456 9 1 0 1.872430 -1.706776 -0.068380 10 1 0 1.818126 -0.702890 1.366403 11 6 0 3.150106 0.021350 -0.168438 12 1 0 3.171848 1.056666 0.167002 13 1 0 4.022913 -0.485591 0.240840 14 1 0 3.237816 0.016890 -1.255714 15 6 0 -0.700573 -2.042516 -0.848228 16 1 0 -0.432228 -1.848878 -1.886571 17 1 0 -0.008995 -2.773646 -0.435874 18 1 0 -1.701850 -2.469945 -0.825870 19 8 0 -1.783460 -0.006797 -0.650231 20 8 0 -2.128525 1.096189 0.059931 21 1 0 -1.241509 1.827912 -0.127334 22 8 0 0.591974 1.297796 0.414748 23 8 0 -0.130273 2.200695 -0.296554 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089181 0.000000 3 H 1.086450 1.768480 0.000000 4 H 1.088814 1.766527 1.768643 0.000000 5 C 1.518840 2.146843 2.167690 2.144967 0.000000 6 C 2.560375 2.867016 2.780034 3.488193 1.536677 7 H 3.477757 3.846685 3.759118 4.273233 2.145733 8 C 3.117922 2.858583 3.388998 4.135579 2.576606 9 H 3.317031 2.880109 3.881135 4.186484 2.729525 10 H 2.841682 2.377836 2.936829 3.891564 2.868447 11 C 4.574163 4.340861 4.677291 5.615644 3.919815 12 H 4.834961 4.735837 4.694790 5.907614 4.271344 13 H 5.195199 4.753344 5.325271 6.229561 4.726706 14 H 5.130124 5.000591 5.342686 6.106147 4.186545 15 C 2.518274 2.749563 3.469609 2.758060 1.520882 16 H 3.469666 3.741221 4.310349 3.766189 2.168428 17 H 2.748142 2.530627 3.752110 3.076195 2.162028 18 H 2.772653 3.122588 3.766278 2.566311 2.140527 19 O 2.446834 3.384007 2.787074 2.625575 1.468948 20 O 2.765235 3.815735 2.567559 2.955442 2.352780 21 H 3.259902 4.174011 2.900248 3.762391 2.650279 22 O 2.996333 3.451988 2.650081 3.945783 2.465173 23 O 3.762639 4.471453 3.377545 4.499629 3.026726 6 7 8 9 10 6 C 0.000000 7 H 1.093635 0.000000 8 C 1.520835 2.164873 0.000000 9 H 2.136805 2.574834 1.089636 0.000000 10 H 2.137370 3.048894 1.091538 1.751952 0.000000 11 C 2.532289 2.702706 1.523651 2.151484 2.157413 12 H 2.788846 2.992348 2.168335 3.062760 2.523324 13 H 3.475244 3.726973 2.162366 2.492285 2.484994 14 H 2.804698 2.533324 2.167344 2.499012 3.067426 15 C 2.515636 2.710909 3.121337 2.709471 3.611514 16 H 2.692790 2.432988 3.369961 2.938956 4.118158 17 H 2.863737 3.205652 2.906258 2.193861 3.297666 18 H 3.447983 3.650109 4.146626 3.732520 4.507635 19 O 2.435642 2.595611 3.826640 4.073575 4.186022 20 O 2.969394 3.278622 4.376937 4.886790 4.529858 21 H 2.601332 2.797773 4.011679 4.711063 4.242355 22 O 1.446286 2.045852 2.352557 3.301580 2.532161 23 O 2.311784 2.382970 3.547447 4.396727 3.872014 11 12 13 14 15 11 C 0.000000 12 H 1.088518 0.000000 13 H 1.089169 1.763043 0.000000 14 H 1.090817 1.763408 1.763105 0.000000 15 C 4.421469 5.062733 5.091307 4.462971 0.000000 16 H 4.391224 5.064456 5.121788 4.165129 1.089799 17 H 4.226516 5.015228 4.685021 4.359015 1.087597 18 H 5.493655 6.097189 6.152109 5.547019 1.088922 19 O 4.957115 5.133605 5.893829 5.057706 2.314303 20 O 5.391788 5.301602 6.354128 5.629692 3.565848 21 H 4.748857 4.489897 5.762117 4.961593 3.973980 22 O 2.917783 2.602936 3.870666 3.381072 3.797824 23 O 3.940412 3.525293 4.975327 4.127108 4.316761 16 17 18 19 20 16 H 0.000000 17 H 1.771679 0.000000 18 H 1.767131 1.763545 0.000000 19 O 2.597620 3.293954 2.470751 0.000000 20 O 3.916595 4.440029 3.699191 1.356458 0.000000 21 H 4.155555 4.773743 4.378521 1.983252 1.165025 22 O 4.030710 4.202542 4.582209 2.911842 2.750937 23 O 4.361006 4.977769 4.956300 2.780491 2.310849 21 22 23 21 H 0.000000 22 O 1.984071 0.000000 23 O 1.184250 1.357505 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 -0.997120 -1.026947 1.436296 2 1 0 -0.264253 -1.718602 1.849617 3 1 0 -0.980146 -0.110446 2.019488 4 1 0 -1.983695 -1.479424 1.522610 5 6 0 -0.684343 -0.763020 -0.026368 6 6 0 0.617866 0.021147 -0.251553 7 1 0 0.709466 0.229277 -1.321286 8 6 0 1.872569 -0.658856 0.274046 9 1 0 1.881716 -1.692345 -0.071099 10 1 0 1.823496 -0.689214 1.364057 11 6 0 3.148824 0.043464 -0.172536 12 1 0 3.164834 1.078796 0.163176 13 1 0 4.025269 -0.458334 0.235304 14 1 0 3.234952 0.039842 -1.259941 15 6 0 -0.690372 -2.043335 -0.847245 16 1 0 -0.424732 -1.847791 -1.885927 17 1 0 0.006201 -2.770409 -0.436127 18 1 0 -1.689025 -2.476786 -0.823534 19 8 0 -1.785190 -0.014223 -0.647050 20 8 0 -2.135833 1.086464 0.063944 21 1 0 -1.253513 1.823563 -0.124415 22 8 0 0.583925 1.304331 0.414803 23 8 0 -0.144791 2.203072 -0.295167 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7153823 1.1530921 0.8408331 ********************************************************************** 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 -- -19.34824 -19.34553 -19.32674 -19.32567 -10.37071 Alpha occ. eigenvalues -- -10.35957 -10.30473 -10.29695 -10.28796 -10.28438 Alpha occ. eigenvalues -- -1.29100 -1.26291 -1.03831 -0.98232 -0.90888 Alpha occ. eigenvalues -- -0.87237 -0.81200 -0.79397 -0.72866 -0.67825 Alpha occ. eigenvalues -- -0.66060 -0.62055 -0.61005 -0.58264 -0.56027 Alpha occ. eigenvalues -- -0.55675 -0.54495 -0.52776 -0.50602 -0.49812 Alpha occ. eigenvalues -- -0.48945 -0.48251 -0.47648 -0.46183 -0.45029 Alpha occ. eigenvalues -- -0.44361 -0.43700 -0.38373 -0.38064 -0.37399 Alpha occ. eigenvalues -- -0.36165 Alpha virt. eigenvalues -- 0.02514 0.03387 0.03538 0.04279 0.05080 Alpha virt. eigenvalues -- 0.05340 0.05804 0.05942 0.06261 0.07553 Alpha virt. eigenvalues -- 0.07715 0.08150 0.08592 0.09871 0.10773 Alpha virt. eigenvalues -- 0.11046 0.11068 0.11448 0.11769 0.11976 Alpha virt. eigenvalues -- 0.12895 0.13228 0.13690 0.13992 0.14047 Alpha virt. eigenvalues -- 0.14432 0.14920 0.15208 0.15621 0.16115 Alpha virt. eigenvalues -- 0.16481 0.16616 0.17286 0.17803 0.18323 Alpha virt. eigenvalues -- 0.19211 0.19407 0.20052 0.20141 0.20768 Alpha virt. eigenvalues -- 0.21279 0.21757 0.22077 0.22637 0.23235 Alpha virt. eigenvalues -- 0.23660 0.24225 0.24714 0.24915 0.25357 Alpha virt. eigenvalues -- 0.26065 0.26528 0.26760 0.27355 0.27948 Alpha virt. eigenvalues -- 0.28053 0.28265 0.28866 0.29255 0.30095 Alpha virt. eigenvalues -- 0.30361 0.30878 0.30996 0.31763 0.31943 Alpha virt. eigenvalues -- 0.32753 0.33386 0.33712 0.34395 0.34739 Alpha virt. eigenvalues -- 0.34942 0.35281 0.36091 0.36331 0.36711 Alpha virt. eigenvalues -- 0.37298 0.38156 0.38318 0.38582 0.38968 Alpha virt. eigenvalues -- 0.39246 0.39409 0.40171 0.40686 0.40965 Alpha virt. eigenvalues -- 0.41247 0.41646 0.42337 0.42622 0.42776 Alpha virt. eigenvalues -- 0.43276 0.43704 0.44121 0.44625 0.44864 Alpha virt. eigenvalues -- 0.45186 0.45898 0.46112 0.46789 0.47053 Alpha virt. eigenvalues -- 0.47576 0.47937 0.48785 0.49218 0.49535 Alpha virt. eigenvalues -- 0.50234 0.50428 0.50946 0.51381 0.51773 Alpha virt. eigenvalues -- 0.52180 0.52323 0.53443 0.53677 0.53853 Alpha virt. eigenvalues -- 0.54350 0.54972 0.55179 0.55442 0.56620 Alpha virt. eigenvalues -- 0.57650 0.57988 0.58483 0.59079 0.59147 Alpha virt. eigenvalues -- 0.59715 0.60386 0.60998 0.61657 0.61952 Alpha virt. eigenvalues -- 0.62758 0.63108 0.63518 0.64017 0.64241 Alpha virt. eigenvalues -- 0.64877 0.65111 0.66045 0.67176 0.68055 Alpha virt. eigenvalues -- 0.68616 0.69509 0.70095 0.70619 0.71266 Alpha virt. eigenvalues -- 0.71868 0.72699 0.73395 0.73976 0.75156 Alpha virt. eigenvalues -- 0.75590 0.76270 0.77129 0.77398 0.77893 Alpha virt. eigenvalues -- 0.79070 0.79319 0.80126 0.80319 0.81030 Alpha virt. eigenvalues -- 0.81593 0.81821 0.82267 0.83000 0.83263 Alpha virt. eigenvalues -- 0.84548 0.84837 0.85554 0.86009 0.86468 Alpha virt. eigenvalues -- 0.87355 0.88019 0.88178 0.88597 0.88770 Alpha virt. eigenvalues -- 0.90003 0.90396 0.90734 0.90957 0.91995 Alpha virt. eigenvalues -- 0.92191 0.92662 0.93653 0.93867 0.94803 Alpha virt. eigenvalues -- 0.94921 0.95215 0.95799 0.96505 0.96875 Alpha virt. eigenvalues -- 0.98037 0.98413 0.98902 0.99268 1.00548 Alpha virt. eigenvalues -- 1.01287 1.01556 1.02014 1.02740 1.03262 Alpha virt. eigenvalues -- 1.03549 1.04835 1.05479 1.05941 1.06640 Alpha virt. eigenvalues -- 1.07089 1.07770 1.08518 1.08991 1.09303 Alpha virt. eigenvalues -- 1.09739 1.10402 1.10988 1.12155 1.12661 Alpha virt. eigenvalues -- 1.13046 1.13287 1.14369 1.14761 1.15812 Alpha virt. eigenvalues -- 1.15959 1.17032 1.17721 1.18346 1.18679 Alpha virt. eigenvalues -- 1.19536 1.19946 1.20894 1.21181 1.21904 Alpha virt. eigenvalues -- 1.22689 1.23745 1.24602 1.25088 1.25936 Alpha virt. eigenvalues -- 1.26496 1.26712 1.27447 1.28321 1.29039 Alpha virt. eigenvalues -- 1.29963 1.30366 1.31181 1.32549 1.32781 Alpha virt. eigenvalues -- 1.33690 1.34530 1.35148 1.36056 1.36528 Alpha virt. eigenvalues -- 1.37137 1.37698 1.38635 1.39350 1.40025 Alpha virt. eigenvalues -- 1.40514 1.40927 1.41926 1.42763 1.43003 Alpha virt. eigenvalues -- 1.44217 1.44814 1.45074 1.46305 1.46863 Alpha virt. eigenvalues -- 1.47274 1.47523 1.48488 1.49002 1.49993 Alpha virt. eigenvalues -- 1.50507 1.51907 1.52210 1.52930 1.53528 Alpha virt. eigenvalues -- 1.53871 1.55233 1.55810 1.56176 1.56955 Alpha virt. eigenvalues -- 1.57543 1.57787 1.58161 1.59204 1.59638 Alpha virt. eigenvalues -- 1.60639 1.60888 1.61435 1.61671 1.62757 Alpha virt. eigenvalues -- 1.63768 1.63922 1.64443 1.65059 1.65328 Alpha virt. eigenvalues -- 1.66098 1.67096 1.67387 1.67866 1.68337 Alpha virt. eigenvalues -- 1.69569 1.70424 1.71443 1.71818 1.72838 Alpha virt. eigenvalues -- 1.73324 1.74269 1.75105 1.75766 1.76583 Alpha virt. eigenvalues -- 1.76928 1.77989 1.79059 1.79371 1.79693 Alpha virt. eigenvalues -- 1.80416 1.81540 1.81971 1.82693 1.83089 Alpha virt. eigenvalues -- 1.83929 1.85017 1.85499 1.85821 1.86562 Alpha virt. eigenvalues -- 1.87461 1.87631 1.88162 1.88601 1.89132 Alpha virt. eigenvalues -- 1.90618 1.92010 1.93498 1.94198 1.94527 Alpha virt. eigenvalues -- 1.96118 1.97420 1.97655 1.97924 1.99234 Alpha virt. eigenvalues -- 2.00293 2.00472 2.01508 2.02629 2.03043 Alpha virt. eigenvalues -- 2.04555 2.05790 2.06315 2.07382 2.08004 Alpha virt. eigenvalues -- 2.09356 2.10242 2.11504 2.11944 2.12334 Alpha virt. eigenvalues -- 2.14621 2.14852 2.16376 2.17098 2.18351 Alpha virt. eigenvalues -- 2.18420 2.19578 2.20149 2.21021 2.22127 Alpha virt. eigenvalues -- 2.22565 2.23216 2.24899 2.25769 2.26268 Alpha virt. eigenvalues -- 2.27283 2.27836 2.29312 2.29527 2.30809 Alpha virt. eigenvalues -- 2.32413 2.33609 2.33789 2.34303 2.36321 Alpha virt. eigenvalues -- 2.36990 2.37600 2.38379 2.39501 2.41359 Alpha virt. eigenvalues -- 2.42423 2.43059 2.43906 2.45848 2.47310 Alpha virt. eigenvalues -- 2.48260 2.48957 2.51995 2.53573 2.54529 Alpha virt. eigenvalues -- 2.55671 2.58848 2.59040 2.61029 2.62148 Alpha virt. eigenvalues -- 2.63482 2.65405 2.65739 2.67266 2.68007 Alpha virt. eigenvalues -- 2.70217 2.72832 2.74966 2.76121 2.76946 Alpha virt. eigenvalues -- 2.78995 2.79853 2.81520 2.83216 2.83727 Alpha virt. eigenvalues -- 2.87932 2.88300 2.90119 2.91081 2.94299 Alpha virt. eigenvalues -- 2.96486 2.97328 3.00527 3.01188 3.02442 Alpha virt. eigenvalues -- 3.02808 3.05315 3.06725 3.08777 3.10655 Alpha virt. eigenvalues -- 3.12632 3.13095 3.15724 3.17715 3.18483 Alpha virt. eigenvalues -- 3.19556 3.22102 3.24014 3.25649 3.27152 Alpha virt. eigenvalues -- 3.27978 3.29836 3.30616 3.31655 3.32091 Alpha virt. eigenvalues -- 3.34027 3.36583 3.37703 3.38375 3.38923 Alpha virt. eigenvalues -- 3.39381 3.40624 3.41732 3.44806 3.45445 Alpha virt. eigenvalues -- 3.46539 3.47409 3.48491 3.50063 3.51262 Alpha virt. eigenvalues -- 3.52042 3.52998 3.53224 3.54211 3.55088 Alpha virt. eigenvalues -- 3.55534 3.56268 3.56732 3.59781 3.60335 Alpha virt. eigenvalues -- 3.62075 3.62502 3.63648 3.65000 3.65568 Alpha virt. eigenvalues -- 3.66855 3.67520 3.68333 3.68880 3.69298 Alpha virt. eigenvalues -- 3.70039 3.71268 3.72004 3.73045 3.75009 Alpha virt. eigenvalues -- 3.76204 3.77352 3.78100 3.78506 3.80068 Alpha virt. eigenvalues -- 3.81251 3.82276 3.83169 3.83997 3.85757 Alpha virt. eigenvalues -- 3.86966 3.87517 3.90362 3.91476 3.92723 Alpha virt. eigenvalues -- 3.93186 3.94232 3.96219 3.96895 3.97934 Alpha virt. eigenvalues -- 3.99590 4.00758 4.01562 4.02332 4.03132 Alpha virt. eigenvalues -- 4.03891 4.05441 4.06730 4.07634 4.09186 Alpha virt. eigenvalues -- 4.09497 4.10767 4.12230 4.13702 4.14846 Alpha virt. eigenvalues -- 4.16281 4.16554 4.17643 4.18522 4.20022 Alpha virt. eigenvalues -- 4.20803 4.21827 4.22482 4.23742 4.24541 Alpha virt. eigenvalues -- 4.25776 4.27363 4.28909 4.30038 4.31411 Alpha virt. eigenvalues -- 4.32721 4.33582 4.34602 4.36891 4.38918 Alpha virt. eigenvalues -- 4.40606 4.42437 4.43871 4.45113 4.45228 Alpha virt. eigenvalues -- 4.48624 4.48833 4.50042 4.51852 4.52525 Alpha virt. eigenvalues -- 4.53680 4.54628 4.56550 4.57976 4.59376 Alpha virt. eigenvalues -- 4.60018 4.61962 4.63070 4.63736 4.64526 Alpha virt. eigenvalues -- 4.66634 4.67339 4.68004 4.69136 4.70160 Alpha virt. eigenvalues -- 4.70607 4.72500 4.74340 4.74966 4.78998 Alpha virt. eigenvalues -- 4.79860 4.80716 4.81217 4.82902 4.84678 Alpha virt. eigenvalues -- 4.86279 4.88634 4.90297 4.91917 4.92594 Alpha virt. eigenvalues -- 4.93781 4.94827 4.96598 4.97662 4.98614 Alpha virt. eigenvalues -- 4.99419 5.00350 5.03896 5.04666 5.06860 Alpha virt. eigenvalues -- 5.08831 5.09619 5.09801 5.11742 5.12610 Alpha virt. eigenvalues -- 5.13845 5.14825 5.14898 5.17754 5.18963 Alpha virt. eigenvalues -- 5.19854 5.21734 5.23321 5.23968 5.24901 Alpha virt. eigenvalues -- 5.26936 5.28633 5.29290 5.30321 5.31665 Alpha virt. eigenvalues -- 5.35259 5.35644 5.37426 5.38332 5.40754 Alpha virt. eigenvalues -- 5.42378 5.45420 5.46482 5.47670 5.48925 Alpha virt. eigenvalues -- 5.52357 5.53510 5.54442 5.58539 5.58746 Alpha virt. eigenvalues -- 5.58959 5.61563 5.66111 5.69612 5.73557 Alpha virt. eigenvalues -- 5.75975 5.76711 5.79621 5.82598 5.85267 Alpha virt. eigenvalues -- 5.87163 5.88501 5.90447 5.93247 5.94769 Alpha virt. eigenvalues -- 5.96012 5.96887 5.98628 6.00762 6.01787 Alpha virt. eigenvalues -- 6.06594 6.08779 6.09714 6.10996 6.14091 Alpha virt. eigenvalues -- 6.19620 6.25327 6.29993 6.31826 6.33970 Alpha virt. eigenvalues -- 6.35556 6.42578 6.46787 6.47865 6.50730 Alpha virt. eigenvalues -- 6.51444 6.52891 6.56999 6.59026 6.61067 Alpha virt. eigenvalues -- 6.64341 6.65609 6.67163 6.68272 6.69635 Alpha virt. eigenvalues -- 6.71023 6.72064 6.75499 6.76213 6.78927 Alpha virt. eigenvalues -- 6.82939 6.89874 6.92805 6.95658 6.98805 Alpha virt. eigenvalues -- 6.99924 7.03898 7.07304 7.08303 7.10237 Alpha virt. eigenvalues -- 7.11881 7.12938 7.15018 7.16566 7.17507 Alpha virt. eigenvalues -- 7.22075 7.22476 7.36058 7.38390 7.42754 Alpha virt. eigenvalues -- 7.45894 7.50054 7.53390 7.55732 7.64304 Alpha virt. eigenvalues -- 7.84749 7.87718 7.99533 8.00548 8.13187 Alpha virt. eigenvalues -- 8.42966 8.49798 8.65692 14.35705 14.96838 Alpha virt. eigenvalues -- 15.83865 15.95016 17.53825 17.74442 18.13661 Alpha virt. eigenvalues -- 18.26291 18.44789 19.70195 Beta occ. eigenvalues -- -19.34423 -19.34141 -19.31671 -19.31601 -10.37074 Beta occ. eigenvalues -- -10.35961 -10.30476 -10.29696 -10.28790 -10.28436 Beta occ. eigenvalues -- -1.27525 -1.24710 -1.02342 -0.96296 -0.90246 Beta occ. eigenvalues -- -0.86840 -0.81151 -0.79097 -0.72552 -0.67137 Beta occ. eigenvalues -- -0.64645 -0.61155 -0.59547 -0.57705 -0.55650 Beta occ. eigenvalues -- -0.54705 -0.52495 -0.51116 -0.50112 -0.49011 Beta occ. eigenvalues -- -0.48661 -0.47839 -0.46917 -0.44948 -0.44800 Beta occ. eigenvalues -- -0.44200 -0.43531 -0.37250 -0.36851 -0.33234 Beta virt. eigenvalues -- -0.09751 0.02515 0.03395 0.03536 0.04295 Beta virt. eigenvalues -- 0.05080 0.05342 0.05841 0.05945 0.06247 Beta virt. eigenvalues -- 0.07554 0.07731 0.08145 0.08609 0.09944 Beta virt. eigenvalues -- 0.10822 0.11054 0.11090 0.11516 0.11929 Beta virt. eigenvalues -- 0.11980 0.13024 0.13266 0.13999 0.14025 Beta virt. eigenvalues -- 0.14215 0.14494 0.15026 0.15272 0.15645 Beta virt. eigenvalues -- 0.16179 0.16498 0.16925 0.17346 0.17810 Beta virt. eigenvalues -- 0.18365 0.19359 0.19472 0.20131 0.20237 Beta virt. eigenvalues -- 0.20906 0.21500 0.21829 0.22121 0.22709 Beta virt. eigenvalues -- 0.23246 0.23837 0.24269 0.24765 0.24928 Beta virt. eigenvalues -- 0.25436 0.26126 0.26565 0.26764 0.27375 Beta virt. eigenvalues -- 0.28005 0.28094 0.28345 0.28901 0.29317 Beta virt. eigenvalues -- 0.30138 0.30415 0.30974 0.31050 0.31829 Beta virt. eigenvalues -- 0.32008 0.32768 0.33488 0.33780 0.34451 Beta virt. eigenvalues -- 0.34769 0.34957 0.35333 0.36126 0.36359 Beta virt. eigenvalues -- 0.36799 0.37472 0.38196 0.38364 0.38624 Beta virt. eigenvalues -- 0.38992 0.39386 0.39518 0.40320 0.40763 Beta virt. eigenvalues -- 0.41003 0.41283 0.41830 0.42356 0.42645 Beta virt. eigenvalues -- 0.42815 0.43485 0.43793 0.44167 0.44661 Beta virt. eigenvalues -- 0.45024 0.45225 0.46034 0.46216 0.46900 Beta virt. eigenvalues -- 0.47116 0.47605 0.47975 0.48815 0.49255 Beta virt. eigenvalues -- 0.49549 0.50299 0.50455 0.51295 0.51454 Beta virt. eigenvalues -- 0.51842 0.52315 0.52369 0.53497 0.53742 Beta virt. eigenvalues -- 0.53874 0.54377 0.55026 0.55252 0.55468 Beta virt. eigenvalues -- 0.56648 0.57677 0.58015 0.58524 0.59114 Beta virt. eigenvalues -- 0.59219 0.59756 0.60426 0.61025 0.61744 Beta virt. eigenvalues -- 0.62011 0.62832 0.63187 0.63600 0.64101 Beta virt. eigenvalues -- 0.64278 0.64905 0.65171 0.66134 0.67256 Beta virt. eigenvalues -- 0.68105 0.68647 0.69575 0.70152 0.70638 Beta virt. eigenvalues -- 0.71309 0.71897 0.72730 0.73449 0.74008 Beta virt. eigenvalues -- 0.75192 0.75661 0.76329 0.77153 0.77427 Beta virt. eigenvalues -- 0.78001 0.79143 0.79346 0.80196 0.80330 Beta virt. eigenvalues -- 0.81059 0.81616 0.81913 0.82295 0.83034 Beta virt. eigenvalues -- 0.83264 0.84585 0.84854 0.85608 0.86053 Beta virt. eigenvalues -- 0.86543 0.87413 0.88051 0.88229 0.88672 Beta virt. eigenvalues -- 0.88855 0.90035 0.90427 0.90784 0.90996 Beta virt. eigenvalues -- 0.92051 0.92285 0.92728 0.93720 0.93914 Beta virt. eigenvalues -- 0.94871 0.94979 0.95307 0.95884 0.96532 Beta virt. eigenvalues -- 0.96945 0.98069 0.98474 0.98958 0.99281 Beta virt. eigenvalues -- 1.00673 1.01344 1.01889 1.02072 1.02811 Beta virt. eigenvalues -- 1.03348 1.03674 1.04894 1.05529 1.06006 Beta virt. eigenvalues -- 1.06736 1.07329 1.07800 1.08564 1.09027 Beta virt. eigenvalues -- 1.09361 1.09793 1.10452 1.11069 1.12177 Beta virt. eigenvalues -- 1.12703 1.13104 1.13332 1.14420 1.14807 Beta virt. eigenvalues -- 1.15841 1.15988 1.17069 1.17747 1.18394 Beta virt. eigenvalues -- 1.18718 1.19596 1.19998 1.20927 1.21273 Beta virt. eigenvalues -- 1.21970 1.22741 1.23906 1.24680 1.25215 Beta virt. eigenvalues -- 1.25951 1.26566 1.26756 1.27514 1.28369 Beta virt. eigenvalues -- 1.29087 1.30006 1.30408 1.31223 1.32602 Beta virt. eigenvalues -- 1.32812 1.33714 1.34772 1.35191 1.36131 Beta virt. eigenvalues -- 1.36559 1.37179 1.37730 1.38693 1.39435 Beta virt. eigenvalues -- 1.40068 1.40561 1.40964 1.42030 1.42802 Beta virt. eigenvalues -- 1.43077 1.44358 1.44903 1.45120 1.46353 Beta virt. eigenvalues -- 1.46956 1.47362 1.47625 1.48592 1.49033 Beta virt. eigenvalues -- 1.50135 1.50620 1.51945 1.52269 1.53010 Beta virt. eigenvalues -- 1.53597 1.53948 1.55286 1.55852 1.56261 Beta virt. eigenvalues -- 1.57024 1.57590 1.57814 1.58251 1.59269 Beta virt. eigenvalues -- 1.59700 1.60694 1.60932 1.61465 1.61720 Beta virt. eigenvalues -- 1.62815 1.63819 1.63974 1.64495 1.65095 Beta virt. eigenvalues -- 1.65380 1.66136 1.67132 1.67436 1.67915 Beta virt. eigenvalues -- 1.68398 1.69711 1.70502 1.71526 1.71895 Beta virt. eigenvalues -- 1.72903 1.73394 1.74388 1.75238 1.75832 Beta virt. eigenvalues -- 1.76611 1.76999 1.78019 1.79237 1.79449 Beta virt. eigenvalues -- 1.79803 1.80480 1.81630 1.82060 1.82843 Beta virt. eigenvalues -- 1.83211 1.83981 1.85065 1.85701 1.85885 Beta virt. eigenvalues -- 1.87001 1.87609 1.87809 1.88285 1.88699 Beta virt. eigenvalues -- 1.89265 1.90722 1.92099 1.93606 1.94258 Beta virt. eigenvalues -- 1.94588 1.96201 1.97578 1.97748 1.98104 Beta virt. eigenvalues -- 1.99323 2.00396 2.00543 2.01567 2.02713 Beta virt. eigenvalues -- 2.03122 2.04639 2.05877 2.06399 2.07475 Beta virt. eigenvalues -- 2.08138 2.09501 2.10339 2.11612 2.12067 Beta virt. eigenvalues -- 2.12369 2.14682 2.15024 2.16557 2.17191 Beta virt. eigenvalues -- 2.18440 2.18542 2.19769 2.20513 2.21244 Beta virt. eigenvalues -- 2.22264 2.22745 2.23474 2.25053 2.25886 Beta virt. eigenvalues -- 2.26493 2.27510 2.28006 2.29509 2.29752 Beta virt. eigenvalues -- 2.31067 2.32633 2.33782 2.33916 2.34424 Beta virt. eigenvalues -- 2.36539 2.37132 2.37876 2.38626 2.39693 Beta virt. eigenvalues -- 2.41654 2.42778 2.43321 2.44346 2.46200 Beta virt. eigenvalues -- 2.47586 2.48497 2.49186 2.52157 2.53869 Beta virt. eigenvalues -- 2.54692 2.55905 2.59161 2.59316 2.61403 Beta virt. eigenvalues -- 2.62441 2.63739 2.65745 2.66297 2.67546 Beta virt. eigenvalues -- 2.68336 2.70588 2.73162 2.75297 2.76436 Beta virt. eigenvalues -- 2.77241 2.79290 2.80187 2.81862 2.83459 Beta virt. eigenvalues -- 2.84035 2.88235 2.88654 2.90471 2.91434 Beta virt. eigenvalues -- 2.94626 2.96839 2.97666 3.00845 3.01489 Beta virt. eigenvalues -- 3.02740 3.03106 3.05581 3.07041 3.09031 Beta virt. eigenvalues -- 3.10943 3.12843 3.13544 3.16147 3.18077 Beta virt. eigenvalues -- 3.18776 3.19692 3.22340 3.24408 3.25809 Beta virt. eigenvalues -- 3.27435 3.28182 3.29963 3.30966 3.31900 Beta virt. eigenvalues -- 3.32308 3.34077 3.36830 3.37921 3.38575 Beta virt. eigenvalues -- 3.38994 3.39590 3.40805 3.41848 3.44968 Beta virt. eigenvalues -- 3.45502 3.46698 3.47483 3.48585 3.50179 Beta virt. eigenvalues -- 3.51360 3.52120 3.53065 3.53331 3.54409 Beta virt. eigenvalues -- 3.55151 3.55669 3.56344 3.56793 3.59850 Beta virt. eigenvalues -- 3.60428 3.62114 3.62570 3.63703 3.65057 Beta virt. eigenvalues -- 3.65635 3.66916 3.67555 3.68402 3.68954 Beta virt. eigenvalues -- 3.69368 3.70102 3.71313 3.72047 3.73093 Beta virt. eigenvalues -- 3.75026 3.76247 3.77403 3.78160 3.78564 Beta virt. eigenvalues -- 3.80092 3.81285 3.82305 3.83233 3.84069 Beta virt. eigenvalues -- 3.85785 3.87005 3.87583 3.90406 3.91531 Beta virt. eigenvalues -- 3.92784 3.93230 3.94259 3.96280 3.96896 Beta virt. eigenvalues -- 3.97987 3.99616 4.00779 4.01614 4.02384 Beta virt. eigenvalues -- 4.03155 4.03913 4.05478 4.06749 4.07644 Beta virt. eigenvalues -- 4.09219 4.09548 4.10738 4.12284 4.13750 Beta virt. eigenvalues -- 4.14870 4.16268 4.16618 4.17701 4.18592 Beta virt. eigenvalues -- 4.20063 4.20837 4.21931 4.22503 4.23716 Beta virt. eigenvalues -- 4.24551 4.25841 4.27407 4.28982 4.30046 Beta virt. eigenvalues -- 4.31434 4.32704 4.33663 4.34640 4.36950 Beta virt. eigenvalues -- 4.38991 4.40586 4.42568 4.43936 4.45227 Beta virt. eigenvalues -- 4.45802 4.48822 4.49270 4.50207 4.51824 Beta virt. eigenvalues -- 4.52691 4.53811 4.54982 4.56642 4.58128 Beta virt. eigenvalues -- 4.59464 4.60088 4.62014 4.63123 4.63911 Beta virt. eigenvalues -- 4.64638 4.66756 4.67710 4.68143 4.69258 Beta virt. eigenvalues -- 4.70286 4.70860 4.72655 4.74425 4.75099 Beta virt. eigenvalues -- 4.79198 4.80056 4.80717 4.81417 4.83109 Beta virt. eigenvalues -- 4.84770 4.86307 4.88719 4.90333 4.92000 Beta virt. eigenvalues -- 4.92656 4.93937 4.94899 4.96638 4.97713 Beta virt. eigenvalues -- 4.98947 4.99647 5.00431 5.04028 5.04740 Beta virt. eigenvalues -- 5.06876 5.09026 5.09775 5.09909 5.11894 Beta virt. eigenvalues -- 5.12683 5.13957 5.14904 5.14955 5.18070 Beta virt. eigenvalues -- 5.19100 5.19901 5.21790 5.23523 5.24039 Beta virt. eigenvalues -- 5.24960 5.26970 5.28697 5.29350 5.30361 Beta virt. eigenvalues -- 5.31748 5.35292 5.35736 5.37545 5.38424 Beta virt. eigenvalues -- 5.40840 5.42421 5.45448 5.46517 5.47726 Beta virt. eigenvalues -- 5.48986 5.52398 5.53600 5.54488 5.58563 Beta virt. eigenvalues -- 5.58806 5.59045 5.61638 5.66223 5.69681 Beta virt. eigenvalues -- 5.74254 5.76096 5.76937 5.80535 5.83718 Beta virt. eigenvalues -- 5.85334 5.87325 5.88669 5.90645 5.93511 Beta virt. eigenvalues -- 5.94845 5.96272 5.96996 5.98787 6.00855 Beta virt. eigenvalues -- 6.01870 6.06657 6.09086 6.09806 6.11326 Beta virt. eigenvalues -- 6.14416 6.20356 6.26529 6.31155 6.32358 Beta virt. eigenvalues -- 6.34760 6.36111 6.44335 6.47565 6.48637 Beta virt. eigenvalues -- 6.51130 6.52361 6.54003 6.57548 6.59549 Beta virt. eigenvalues -- 6.61447 6.65176 6.66118 6.67827 6.68881 Beta virt. eigenvalues -- 6.70055 6.71648 6.72526 6.76276 6.76958 Beta virt. eigenvalues -- 6.79805 6.84329 6.91781 6.94229 6.98045 Beta virt. eigenvalues -- 6.99856 7.01305 7.05448 7.09472 7.10226 Beta virt. eigenvalues -- 7.11911 7.12980 7.13958 7.16141 7.17813 Beta virt. eigenvalues -- 7.18915 7.23328 7.24327 7.38082 7.39868 Beta virt. eigenvalues -- 7.44494 7.47094 7.51571 7.55161 7.57831 Beta virt. eigenvalues -- 7.66333 7.85404 7.88440 8.00859 8.01991 Beta virt. eigenvalues -- 8.15239 8.43610 8.50347 8.67786 14.37053 Beta virt. eigenvalues -- 14.98035 15.84425 15.95656 17.53833 17.74457 Beta virt. eigenvalues -- 18.13684 18.26302 18.44798 19.70205 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.975171 0.319667 0.413688 0.547090 -0.682029 -0.272292 2 H 0.319667 0.397129 -0.010342 -0.004798 0.057064 0.014320 3 H 0.413688 -0.010342 0.381565 -0.009748 -0.047531 -0.107129 4 H 0.547090 -0.004798 -0.009748 0.462190 -0.153084 0.007042 5 C -0.682029 0.057064 -0.047531 -0.153084 8.194049 -1.096730 6 C -0.272292 0.014320 -0.107129 0.007042 -1.096730 7.251533 7 H 0.008312 0.010399 -0.012152 0.003045 -0.385493 0.444323 8 C 0.018823 -0.002173 0.006518 0.010053 0.177309 -0.435548 9 H 0.018529 0.003733 -0.000377 0.001734 -0.065246 0.012277 10 H -0.007514 -0.018312 -0.001391 0.000702 -0.026540 -0.094158 11 C -0.001609 0.000451 0.000687 0.000632 -0.024102 0.030741 12 H 0.001714 0.000223 0.000190 0.000139 0.015585 -0.041914 13 H 0.000230 -0.000657 -0.000112 0.000078 -0.004734 -0.005776 14 H 0.002796 -0.000331 0.000265 0.000277 0.014446 -0.019011 15 C -0.055320 -0.038468 0.031192 -0.046624 -0.854409 -0.146552 16 H 0.037557 -0.002350 0.005197 -0.001063 -0.093898 -0.093191 17 H -0.015575 0.001924 -0.001674 0.003303 -0.007101 0.001264 18 H -0.060748 -0.005043 -0.000208 -0.019018 -0.154506 0.033372 19 O 0.062679 -0.008508 0.008647 -0.002339 -0.644839 0.207986 20 O -0.007347 0.000871 -0.004119 0.001822 -0.229570 0.146327 21 H 0.004278 -0.003395 0.004022 -0.000844 0.024534 -0.045731 22 O 0.027544 -0.001070 0.004651 0.009288 -0.051143 -0.123731 23 O 0.006231 0.000741 0.009645 -0.001011 0.122986 -0.236246 7 8 9 10 11 12 1 C 0.008312 0.018823 0.018529 -0.007514 -0.001609 0.001714 2 H 0.010399 -0.002173 0.003733 -0.018312 0.000451 0.000223 3 H -0.012152 0.006518 -0.000377 -0.001391 0.000687 0.000190 4 H 0.003045 0.010053 0.001734 0.000702 0.000632 0.000139 5 C -0.385493 0.177309 -0.065246 -0.026540 -0.024102 0.015585 6 C 0.444323 -0.435548 0.012277 -0.094158 0.030741 -0.041914 7 H 0.934786 -0.152821 0.036643 -0.012661 -0.027035 -0.010984 8 C -0.152821 6.177171 0.350468 0.530803 -0.147133 0.016945 9 H 0.036643 0.350468 0.390947 -0.032036 -0.034709 -0.000321 10 H -0.012661 0.530803 -0.032036 0.529784 -0.047668 -0.007958 11 C -0.027035 -0.147133 -0.034709 -0.047668 6.134677 0.380562 12 H -0.010984 0.016945 -0.000321 -0.007958 0.380562 0.346652 13 H -0.007738 -0.030819 -0.007603 0.003545 0.435931 -0.005802 14 H -0.022368 0.010687 -0.008820 -0.002371 0.387063 0.011656 15 C -0.166155 -0.022977 -0.006442 0.009606 -0.003468 -0.000453 16 H -0.067048 0.006513 -0.008294 0.001825 0.001066 0.000398 17 H 0.027551 -0.027576 -0.001738 -0.001958 -0.001175 -0.000519 18 H -0.012427 0.002477 -0.001128 0.002066 -0.000614 -0.000022 19 O 0.096105 -0.015378 0.007719 0.002177 -0.001831 -0.000376 20 O 0.013287 -0.013382 -0.000247 -0.002560 0.003053 0.000044 21 H -0.011974 0.006946 0.000349 -0.000373 0.000580 0.000189 22 O -0.094241 0.054449 -0.002858 0.028210 -0.001386 -0.008975 23 O 0.033310 -0.003633 -0.001066 -0.007943 0.001845 -0.000852 13 14 15 16 17 18 1 C 0.000230 0.002796 -0.055320 0.037557 -0.015575 -0.060748 2 H -0.000657 -0.000331 -0.038468 -0.002350 0.001924 -0.005043 3 H -0.000112 0.000265 0.031192 0.005197 -0.001674 -0.000208 4 H 0.000078 0.000277 -0.046624 -0.001063 0.003303 -0.019018 5 C -0.004734 0.014446 -0.854409 -0.093898 -0.007101 -0.154506 6 C -0.005776 -0.019011 -0.146552 -0.093191 0.001264 0.033372 7 H -0.007738 -0.022368 -0.166155 -0.067048 0.027551 -0.012427 8 C -0.030819 0.010687 -0.022977 0.006513 -0.027576 0.002477 9 H -0.007603 -0.008820 -0.006442 -0.008294 -0.001738 -0.001128 10 H 0.003545 -0.002371 0.009606 0.001825 -0.001958 0.002066 11 C 0.435931 0.387063 -0.003468 0.001066 -0.001175 -0.000614 12 H -0.005802 0.011656 -0.000453 0.000398 -0.000519 -0.000022 13 H 0.360934 0.001255 0.001729 0.000101 0.000107 0.000037 14 H 0.001255 0.366828 0.000967 0.002306 -0.000476 -0.000153 15 C 0.001729 0.000967 7.238616 0.505442 0.322831 0.542090 16 H 0.000101 0.002306 0.505442 0.478742 -0.047511 0.016836 17 H 0.000107 -0.000476 0.322831 -0.047511 0.417069 -0.026224 18 H 0.000037 -0.000153 0.542090 0.016836 -0.026224 0.457009 19 O -0.000241 -0.000861 0.022240 0.015314 -0.002884 0.040928 20 O 0.000158 -0.000158 0.004047 -0.007062 0.002592 -0.006775 21 H 0.000167 -0.000087 0.015188 -0.000068 -0.000441 0.000967 22 O 0.005883 -0.000768 0.003394 0.004236 0.007493 -0.005898 23 O -0.000272 -0.001519 -0.012521 -0.004197 -0.000265 -0.000604 19 20 21 22 23 1 C 0.062679 -0.007347 0.004278 0.027544 0.006231 2 H -0.008508 0.000871 -0.003395 -0.001070 0.000741 3 H 0.008647 -0.004119 0.004022 0.004651 0.009645 4 H -0.002339 0.001822 -0.000844 0.009288 -0.001011 5 C -0.644839 -0.229570 0.024534 -0.051143 0.122986 6 C 0.207986 0.146327 -0.045731 -0.123731 -0.236246 7 H 0.096105 0.013287 -0.011974 -0.094241 0.033310 8 C -0.015378 -0.013382 0.006946 0.054449 -0.003633 9 H 0.007719 -0.000247 0.000349 -0.002858 -0.001066 10 H 0.002177 -0.002560 -0.000373 0.028210 -0.007943 11 C -0.001831 0.003053 0.000580 -0.001386 0.001845 12 H -0.000376 0.000044 0.000189 -0.008975 -0.000852 13 H -0.000241 0.000158 0.000167 0.005883 -0.000272 14 H -0.000861 -0.000158 -0.000087 -0.000768 -0.001519 15 C 0.022240 0.004047 0.015188 0.003394 -0.012521 16 H 0.015314 -0.007062 -0.000068 0.004236 -0.004197 17 H -0.002884 0.002592 -0.000441 0.007493 -0.000265 18 H 0.040928 -0.006775 0.000967 -0.005898 -0.000604 19 O 8.934173 -0.312743 0.021002 0.016678 0.016314 20 O -0.312743 9.027508 0.065810 0.019493 -0.243673 21 H 0.021002 0.065810 0.540822 0.006767 0.051124 22 O 0.016678 0.019493 0.006767 8.822151 -0.276955 23 O 0.016314 -0.243673 0.051124 -0.276955 9.000570 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.023050 -0.001679 -0.001221 0.010547 -0.081799 0.054809 2 H -0.001679 -0.000290 -0.001059 -0.001415 0.006264 -0.003824 3 H -0.001221 -0.001059 0.000650 -0.001083 0.001547 0.003305 4 H 0.010547 -0.001415 -0.001083 0.010520 -0.039173 0.016011 5 C -0.081799 0.006264 0.001547 -0.039173 0.284747 -0.182311 6 C 0.054809 -0.003824 0.003305 0.016011 -0.182311 0.115018 7 H 0.002358 -0.000188 0.000290 0.000205 0.002001 -0.006926 8 C -0.003823 0.000759 -0.000772 -0.000098 0.005312 0.002265 9 H 0.002995 -0.000102 -0.000058 0.000602 -0.015192 0.014477 10 H -0.002228 0.000852 0.000449 -0.000461 0.007986 -0.003512 11 C 0.001265 0.000001 -0.000081 0.000223 -0.010321 0.012475 12 H 0.000116 -0.000012 0.000035 0.000004 -0.001507 0.002387 13 H -0.000161 -0.000057 -0.000055 0.000031 0.003032 -0.004979 14 H -0.000243 -0.000019 -0.000047 0.000013 0.001484 -0.002858 15 C -0.007595 0.001581 -0.000546 -0.001274 0.031926 -0.013850 16 H -0.000012 -0.000017 -0.000062 0.000149 -0.003120 0.005132 17 H -0.000633 -0.000353 0.000072 -0.000369 0.005462 -0.005447 18 H 0.002516 0.000025 0.000093 0.001213 -0.012490 0.006612 19 O 0.004297 -0.000581 0.000354 0.008535 -0.020757 -0.011065 20 O 0.002116 0.000056 -0.002333 -0.003383 -0.020243 0.037671 21 H -0.001307 0.000585 -0.000711 -0.000662 0.000378 0.007004 22 O 0.008078 -0.000691 -0.002759 0.001442 -0.018366 0.002114 23 O -0.010683 -0.000064 0.001150 -0.002278 0.056970 -0.048791 7 8 9 10 11 12 1 C 0.002358 -0.003823 0.002995 -0.002228 0.001265 0.000116 2 H -0.000188 0.000759 -0.000102 0.000852 0.000001 -0.000012 3 H 0.000290 -0.000772 -0.000058 0.000449 -0.000081 0.000035 4 H 0.000205 -0.000098 0.000602 -0.000461 0.000223 0.000004 5 C 0.002001 0.005312 -0.015192 0.007986 -0.010321 -0.001507 6 C -0.006926 0.002265 0.014477 -0.003512 0.012475 0.002387 7 H 0.007946 0.002702 -0.001090 0.001062 0.000408 -0.000110 8 C 0.002702 -0.007935 -0.002362 -0.001484 -0.001655 -0.000617 9 H -0.001090 -0.002362 0.003719 0.000158 0.001695 0.000325 10 H 0.001062 -0.001484 0.000158 -0.004812 -0.000899 0.000016 11 C 0.000408 -0.001655 0.001695 -0.000899 0.001424 0.000299 12 H -0.000110 -0.000617 0.000325 0.000016 0.000299 -0.000199 13 H 0.000238 0.000297 -0.001801 0.001206 -0.001230 -0.000321 14 H -0.000260 0.000627 -0.000449 0.000250 -0.000750 -0.000542 15 C 0.000221 -0.002576 -0.000895 0.000135 -0.000037 0.000067 16 H 0.001393 -0.000469 0.000128 -0.000096 0.000029 0.000004 17 H -0.001153 0.001376 -0.001006 0.000688 -0.000186 -0.000022 18 H -0.000203 -0.000092 0.000435 -0.000208 0.000127 0.000007 19 O 0.000401 0.000945 0.000193 -0.000111 -0.000414 -0.000048 20 O -0.000454 -0.000111 0.000933 -0.000202 0.001490 0.000122 21 H 0.000664 -0.003079 -0.000191 -0.000267 0.000135 0.000072 22 O -0.001967 0.004670 -0.001706 -0.000489 -0.004104 0.000242 23 O -0.001231 0.006002 -0.000353 0.000999 0.000629 0.000350 13 14 15 16 17 18 1 C -0.000161 -0.000243 -0.007595 -0.000012 -0.000633 0.002516 2 H -0.000057 -0.000019 0.001581 -0.000017 -0.000353 0.000025 3 H -0.000055 -0.000047 -0.000546 -0.000062 0.000072 0.000093 4 H 0.000031 0.000013 -0.001274 0.000149 -0.000369 0.001213 5 C 0.003032 0.001484 0.031926 -0.003120 0.005462 -0.012490 6 C -0.004979 -0.002858 -0.013850 0.005132 -0.005447 0.006612 7 H 0.000238 -0.000260 0.000221 0.001393 -0.001153 -0.000203 8 C 0.000297 0.000627 -0.002576 -0.000469 0.001376 -0.000092 9 H -0.001801 -0.000449 -0.000895 0.000128 -0.001006 0.000435 10 H 0.001206 0.000250 0.000135 -0.000096 0.000688 -0.000208 11 C -0.001230 -0.000750 -0.000037 0.000029 -0.000186 0.000127 12 H -0.000321 -0.000542 0.000067 0.000004 -0.000022 0.000007 13 H 0.002076 0.001053 -0.000161 -0.000035 0.000121 0.000021 14 H 0.001053 -0.000108 0.000025 -0.000066 0.000090 0.000013 15 C -0.000161 0.000025 -0.001794 -0.000794 0.003359 -0.003885 16 H -0.000035 -0.000066 -0.000794 -0.003416 0.002426 -0.000968 17 H 0.000121 0.000090 0.003359 0.002426 -0.005070 0.001358 18 H 0.000021 0.000013 -0.003885 -0.000968 0.001358 0.002080 19 O 0.000029 0.000061 -0.002923 -0.000280 -0.000479 0.003680 20 O -0.000014 0.000005 0.003747 0.000468 -0.000371 0.000754 21 H -0.000013 -0.000112 -0.003425 -0.000120 -0.000047 -0.000286 22 O 0.001394 0.001923 -0.000073 -0.000184 -0.000009 0.000119 23 O -0.000105 -0.000105 0.002239 -0.000224 0.000351 -0.000129 19 20 21 22 23 1 C 0.004297 0.002116 -0.001307 0.008078 -0.010683 2 H -0.000581 0.000056 0.000585 -0.000691 -0.000064 3 H 0.000354 -0.002333 -0.000711 -0.002759 0.001150 4 H 0.008535 -0.003383 -0.000662 0.001442 -0.002278 5 C -0.020757 -0.020243 0.000378 -0.018366 0.056970 6 C -0.011065 0.037671 0.007004 0.002114 -0.048791 7 H 0.000401 -0.000454 0.000664 -0.001967 -0.001231 8 C 0.000945 -0.000111 -0.003079 0.004670 0.006002 9 H 0.000193 0.000933 -0.000191 -0.001706 -0.000353 10 H -0.000111 -0.000202 -0.000267 -0.000489 0.000999 11 C -0.000414 0.001490 0.000135 -0.004104 0.000629 12 H -0.000048 0.000122 0.000072 0.000242 0.000350 13 H 0.000029 -0.000014 -0.000013 0.001394 -0.000105 14 H 0.000061 0.000005 -0.000112 0.001923 -0.000105 15 C -0.002923 0.003747 -0.003425 -0.000073 0.002239 16 H -0.000280 0.000468 -0.000120 -0.000184 -0.000224 17 H -0.000479 -0.000371 -0.000047 -0.000009 0.000351 18 H 0.003680 0.000754 -0.000286 0.000119 -0.000129 19 O 0.220325 -0.068393 -0.008297 0.000729 0.017612 20 O -0.068393 0.479457 0.042984 0.013671 -0.100115 21 H -0.008297 0.042984 -0.144827 -0.007361 0.036365 22 O 0.000729 0.013671 -0.007361 0.204877 -0.063005 23 O 0.017612 -0.100115 0.036365 -0.063005 0.510474 Mulliken charges and spin densities: 1 2 1 C -1.341875 0.000764 2 H 0.288923 -0.000228 3 H 0.328514 -0.002842 4 H 0.191136 -0.000701 5 C 1.914982 0.001833 6 C 0.568824 -0.004286 7 H 0.375336 0.006307 8 C -0.517723 -0.000116 9 H 0.348487 0.000456 10 H 0.154725 -0.000967 11 C -1.086559 0.000521 12 H 0.303878 0.000669 13 H 0.253598 0.000566 14 H 0.258378 -0.000015 15 C -1.343954 0.003472 16 H 0.249150 -0.000133 17 H 0.350981 0.000158 18 H 0.197586 0.000793 19 O -0.461959 0.143811 20 O -0.457373 0.387855 21 H 0.320167 -0.082519 22 O -0.443212 0.138543 23 O -0.452011 0.406059 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.533301 -0.003007 5 C 1.914982 0.001833 6 C 0.944160 0.002021 8 C -0.014511 -0.000628 11 C -0.270705 0.001742 15 C -0.546237 0.004290 19 O -0.461959 0.143811 20 O -0.137206 0.305336 22 O -0.443212 0.138543 23 O -0.452011 0.406059 Electronic spatial extent (au): = 1516.0083 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.0265 Y= -3.5176 Z= 0.2045 Tot= 4.0647 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.6924 YY= -62.9063 ZZ= -60.8433 XY= 0.5900 XZ= -1.5799 YZ= -0.1353 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.2118 YY= -0.4256 ZZ= 1.6374 XY= 0.5900 XZ= -1.5799 YZ= -0.1353 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.2517 YYY= 3.8186 ZZZ= -1.8550 XYY= -7.8073 XXY= -0.8732 XXZ= 3.3340 XZZ= -2.5132 YZZ= 3.4971 YYZ= -0.6697 XYZ= -0.6865 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1061.8416 YYYY= -649.4185 ZZZZ= -256.1335 XXXY= 5.4318 XXXZ= 3.6841 YYYX= -12.2539 YYYZ= 1.7465 ZZZX= 1.5377 ZZZY= 1.9747 XXYY= -271.9958 XXZZ= -218.5485 YYZZ= -150.6557 XXYZ= -2.4568 YYXZ= 3.5417 ZZXY= -2.8917 N-N= 6.260639797443D+02 E-N=-2.509542887941D+03 KE= 5.340519769487D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00212 2.38026 0.84933 0.79397 2 H(1) -0.00012 -0.53746 -0.19178 -0.17928 3 H(1) -0.00005 -0.22719 -0.08107 -0.07578 4 H(1) -0.00008 -0.35596 -0.12702 -0.11874 5 C(13) 0.00401 4.51354 1.61054 1.50555 6 C(13) 0.00278 3.12230 1.11411 1.04149 7 H(1) 0.00158 7.04055 2.51224 2.34847 8 C(13) -0.00171 -1.92456 -0.68673 -0.64196 9 H(1) -0.00002 -0.09160 -0.03268 -0.03055 10 H(1) -0.00004 -0.17903 -0.06388 -0.05972 11 C(13) 0.00095 1.06411 0.37970 0.35495 12 H(1) 0.00011 0.49734 0.17746 0.16590 13 H(1) 0.00012 0.51502 0.18377 0.17179 14 H(1) 0.00001 0.02993 0.01068 0.00998 15 C(13) -0.00133 -1.49289 -0.53270 -0.49797 16 H(1) -0.00001 -0.04405 -0.01572 -0.01469 17 H(1) -0.00015 -0.68178 -0.24328 -0.22742 18 H(1) 0.00039 1.74478 0.62258 0.58200 19 O(17) 0.02145 -13.00373 -4.64005 -4.33758 20 O(17) -0.01701 10.30927 3.67860 3.43880 21 H(1) -0.02937 -131.26605 -46.83899 -43.78564 22 O(17) 0.02177 -13.19756 -4.70922 -4.40223 23 O(17) -0.01209 7.32685 2.61440 2.44398 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.004530 0.000955 0.003576 2 Atom -0.001380 0.001857 -0.000477 3 Atom -0.002395 -0.002060 0.004455 4 Atom -0.003356 0.003049 0.000307 5 Atom -0.001129 0.007985 -0.006856 6 Atom 0.004602 0.003230 -0.007832 7 Atom -0.000498 0.001431 -0.000932 8 Atom 0.000738 0.002821 -0.003559 9 Atom 0.000326 0.001496 -0.001823 10 Atom 0.000579 0.001249 -0.001828 11 Atom 0.003570 -0.001335 -0.002235 12 Atom 0.005608 -0.002384 -0.003224 13 Atom 0.001560 -0.000512 -0.001048 14 Atom 0.002028 -0.000922 -0.001106 15 Atom 0.000055 0.004421 -0.004476 16 Atom -0.001392 0.002432 -0.001040 17 Atom -0.000910 0.002827 -0.001916 18 Atom -0.002513 0.005599 -0.003086 19 Atom 0.145253 -0.006626 -0.138627 20 Atom 0.549077 -0.199857 -0.349220 21 Atom 0.132870 -0.023568 -0.109302 22 Atom 0.459545 -0.288761 -0.170784 23 Atom 0.994289 -0.541082 -0.453208 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.001011 0.000883 -0.008932 2 Atom -0.001187 0.001080 -0.003018 3 Atom 0.000093 0.001877 -0.005896 4 Atom 0.000790 -0.000331 -0.005218 5 Atom -0.000168 0.004524 -0.001722 6 Atom -0.004571 -0.000246 0.004629 7 Atom -0.003486 -0.004490 0.006883 8 Atom -0.002883 -0.000249 -0.000176 9 Atom -0.002332 -0.000038 0.000110 10 Atom -0.003113 0.001925 -0.002355 11 Atom -0.003361 -0.001391 0.000747 12 Atom -0.001384 0.000313 -0.000110 13 Atom -0.001321 0.000224 -0.000111 14 Atom -0.001757 -0.001343 0.000667 15 Atom -0.001067 0.000026 0.001257 16 Atom -0.001781 -0.001315 0.003208 17 Atom -0.001516 -0.000057 0.000162 18 Atom -0.000165 -0.000231 0.001494 19 Atom 0.447890 -0.358355 -0.349817 20 Atom 0.985072 -0.861017 -0.596052 21 Atom 0.130648 -0.021299 -0.012433 22 Atom 0.273615 -0.451683 -0.111637 23 Atom 0.837674 -0.920553 -0.403914 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0068 -0.910 -0.325 -0.303 0.0869 0.7580 0.6464 1 C(13) Bbb -0.0046 -0.621 -0.221 -0.207 0.9927 -0.0118 -0.1197 Bcc 0.0114 1.530 0.546 0.510 0.0831 -0.6522 0.7535 Baa -0.0026 -1.389 -0.496 -0.463 -0.2536 0.4949 0.8311 2 H(1) Bbb -0.0018 -0.940 -0.336 -0.314 0.9298 0.3618 0.0683 Bcc 0.0044 2.330 0.831 0.777 -0.2669 0.7901 -0.5519 Baa -0.0059 -3.128 -1.116 -1.044 -0.2997 0.8039 0.5138 3 H(1) Bbb -0.0023 -1.230 -0.439 -0.410 0.9425 0.3330 0.0287 Bcc 0.0082 4.358 1.555 1.454 0.1480 -0.4929 0.8574 Baa -0.0038 -2.046 -0.730 -0.682 -0.4681 0.5674 0.6775 4 H(1) Bbb -0.0033 -1.763 -0.629 -0.588 0.8802 0.2311 0.4146 Bcc 0.0071 3.809 1.359 1.270 0.0787 0.7904 -0.6075 Baa -0.0095 -1.270 -0.453 -0.424 -0.4742 0.0820 0.8766 5 C(13) Bbb 0.0012 0.164 0.059 0.055 0.8764 0.1393 0.4610 Bcc 0.0082 1.106 0.395 0.369 -0.0843 0.9869 -0.1379 Baa -0.0096 -1.295 -0.462 -0.432 -0.1022 -0.3683 0.9241 6 C(13) Bbb 0.0005 0.062 0.022 0.021 0.7093 0.6244 0.3273 Bcc 0.0092 1.233 0.440 0.411 0.6975 -0.6889 -0.1974 Baa -0.0071 -3.764 -1.343 -1.256 0.2594 -0.5419 0.7994 7 H(1) Bbb -0.0031 -1.655 -0.591 -0.552 0.8463 0.5263 0.0821 Bcc 0.0102 5.419 1.934 1.808 -0.4652 0.6553 0.5951 Baa -0.0036 -0.483 -0.172 -0.161 0.1068 0.0751 0.9914 8 C(13) Bbb -0.0012 -0.167 -0.060 -0.056 0.8115 0.5696 -0.1306 Bcc 0.0048 0.650 0.232 0.217 -0.5745 0.8185 -0.0001 Baa -0.0018 -0.976 -0.348 -0.326 -0.0739 -0.0846 0.9937 9 H(1) Bbb -0.0015 -0.794 -0.283 -0.265 0.7852 0.6093 0.1103 Bcc 0.0033 1.770 0.632 0.590 -0.6148 0.7884 0.0214 Baa -0.0031 -1.673 -0.597 -0.558 -0.1535 0.3808 0.9118 10 H(1) Bbb -0.0022 -1.173 -0.419 -0.391 0.7776 0.6159 -0.1263 Bcc 0.0053 2.846 1.016 0.949 -0.6097 0.6897 -0.3907 Baa -0.0030 -0.409 -0.146 -0.136 0.4403 0.8952 -0.0692 11 C(13) Bbb -0.0026 -0.342 -0.122 -0.114 0.2076 -0.0266 0.9778 Bcc 0.0056 0.751 0.268 0.251 0.8735 -0.4449 -0.1976 Baa -0.0032 -1.729 -0.617 -0.577 -0.0205 0.0944 0.9953 12 H(1) Bbb -0.0026 -1.394 -0.497 -0.465 0.1687 0.9816 -0.0896 Bcc 0.0059 3.123 1.114 1.042 0.9855 -0.1661 0.0360 Baa -0.0012 -0.616 -0.220 -0.205 0.4363 0.8996 0.0183 13 H(1) Bbb -0.0011 -0.569 -0.203 -0.190 -0.0765 0.0168 0.9969 Bcc 0.0022 1.185 0.423 0.395 0.8966 -0.4363 0.0762 Baa -0.0018 -0.934 -0.333 -0.311 0.3408 0.9108 -0.2329 14 H(1) Bbb -0.0016 -0.854 -0.305 -0.285 0.3841 0.0912 0.9188 Bcc 0.0034 1.788 0.638 0.596 0.8581 -0.4026 -0.3188 Baa -0.0047 -0.625 -0.223 -0.208 -0.0376 -0.1414 0.9892 15 C(13) Bbb -0.0002 -0.023 -0.008 -0.008 0.9757 0.2085 0.0669 Bcc 0.0048 0.648 0.231 0.216 -0.2157 0.9677 0.1302 Baa -0.0030 -1.601 -0.571 -0.534 0.2234 -0.4402 0.8696 16 H(1) Bbb -0.0021 -1.116 -0.398 -0.372 0.9200 0.3899 -0.0390 Bcc 0.0051 2.717 0.970 0.906 -0.3219 0.8088 0.4921 Baa -0.0019 -1.025 -0.366 -0.342 0.0095 -0.0310 0.9995 17 H(1) Bbb -0.0014 -0.772 -0.276 -0.258 0.9425 0.3341 0.0014 Bcc 0.0034 1.798 0.642 0.600 -0.3340 0.9420 0.0324 Baa -0.0034 -1.805 -0.644 -0.602 0.2263 -0.1558 0.9615 18 H(1) Bbb -0.0025 -1.318 -0.470 -0.440 0.9738 0.0605 -0.2194 Bcc 0.0059 3.123 1.114 1.042 -0.0240 0.9859 0.1654 Baa -0.4295 31.078 11.089 10.366 -0.0873 0.6883 0.7202 19 O(17) Bbb -0.3625 26.231 9.360 8.750 0.7431 -0.4365 0.5073 Bcc 0.7920 -57.309 -20.449 -19.116 0.6635 0.5794 -0.4733 Baa -0.8796 63.645 22.710 21.230 -0.4839 0.8569 0.1775 20 O(17) Bbb -0.8711 63.033 22.492 21.026 0.4727 0.0852 0.8771 Bcc 1.7507 -126.678 -45.202 -42.255 0.7365 0.5083 -0.4463 Baa -0.1112 -59.342 -21.175 -19.794 0.0559 0.0581 0.9967 21 H(1) Bbb -0.0976 -52.083 -18.584 -17.373 -0.4946 0.8688 -0.0229 Bcc 0.2088 111.425 39.759 37.167 0.8673 0.4917 -0.0773 Baa -0.4204 30.422 10.855 10.148 0.5146 -0.4509 0.7293 22 O(17) Bbb -0.3560 25.762 9.193 8.593 0.0042 0.8519 0.5237 Bcc 0.7765 -56.185 -20.048 -18.741 0.8574 0.2664 -0.4403 Baa -0.9097 65.827 23.489 21.957 -0.4354 0.8962 -0.0850 23 O(17) Bbb -0.8997 65.105 23.231 21.717 0.3326 0.2479 0.9099 Bcc 1.8095 -130.932 -46.720 -43.674 0.8365 0.3679 -0.4060 --------------------------------------------------------------------------------- 1\1\GINC-NODE234\FTS\UwB97XD\Aug-CC-pVTZ\C6H13O4(2)\ROOT\26-Nov-2017\0 \\#opt=(ts,calcfc,noeigentest) freq int=ultrafine wb97xd/aug-cc-pvtz\\ Titel\\0,2\C,-1.0045740462,-1.0236293233,1.4345674774\H,-0.2764923332, -1.719558541,1.8491687183\H,-0.9829481828,-0.1070760231,2.0175217357\H ,-1.9939791614,-1.4701389626,1.5195512248\C,-0.6880551321,-0.762019097 7,-0.0277085344\C,0.6191792697,0.0142350752,-0.2511910886\H,0.71360871 37,0.2214950659,-1.3208470647\C,1.8689911499,-0.6731490449,0.27645628\ H,1.8724303191,-1.7067755001,-0.0683800576\H,1.8181259954,-0.702890300 9,1.3664025757\C,3.1501055473,0.0213497697,-0.1684380981\H,3.171847872 8,1.0566658276,0.1670020005\H,4.0229127253,-0.4855911435,0.2408401371\ H,3.2378162155,0.0168899262,-1.2557140229\C,-0.7005734441,-2.042515846 1,-0.8482282678\H,-0.4322284443,-1.8488783455,-1.8865714242\H,-0.00899 52463,-2.7736460403,-0.4358735032\H,-1.7018503826,-2.4699453457,-0.825 8701553\O,-1.7834599746,-0.00679656,-0.6502309596\O,-2.1285252575,1.09 61893773,0.0599306329\H,-1.2415093996,1.8279121883,-0.1273342175\O,0.5 919735633,1.2977959125,0.4147480931\O,-0.1302733674,2.2006949319,-0.29 65544813\\Version=EM64L-G09RevD.01\State=2-A\HF=-537.1519513\S2=0.7583 14\S2-1=0.\S2A=0.750036\RMSD=5.260e-09\RMSF=6.464e-06\Dipole=0.7888325 ,-1.3886683,0.0820401\Quadrupole=-0.8921464,-0.3217882,1.2139346,0.441 8981,-1.1784479,-0.0924008\PG=C01 [X(C6H13O4)]\\@ 0EVERYBODY IS IGNORANT, ONLY ON DIFFERENT SUBJECTS. 0 WILL ROGERS Job cpu time: 5 days 18 hours 5 minutes 42.2 seconds. File lengths (MBytes): RWF= 1452 Int= 0 D2E= 0 Chk= 59 Scr= 1 Normal termination of Gaussian 09 at Sun Nov 26 07:22:41 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-ts67.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. C,0,-1.0045740462,-1.0236293233,1.4345674774 H,0,-0.2764923332,-1.719558541,1.8491687183 H,0,-0.9829481828,-0.1070760231,2.0175217357 H,0,-1.9939791614,-1.4701389626,1.5195512248 C,0,-0.6880551321,-0.7620190977,-0.0277085344 C,0,0.6191792697,0.0142350752,-0.2511910886 H,0,0.7136087137,0.2214950659,-1.3208470647 C,0,1.8689911499,-0.6731490449,0.27645628 H,0,1.8724303191,-1.7067755001,-0.0683800576 H,0,1.8181259954,-0.7028903009,1.3664025757 C,0,3.1501055473,0.0213497697,-0.1684380981 H,0,3.1718478728,1.0566658276,0.1670020005 H,0,4.0229127253,-0.4855911435,0.2408401371 H,0,3.2378162155,0.0168899262,-1.2557140229 C,0,-0.7005734441,-2.0425158461,-0.8482282678 H,0,-0.4322284443,-1.8488783455,-1.8865714242 H,0,-0.0089952463,-2.7736460403,-0.4358735032 H,0,-1.7018503826,-2.4699453457,-0.8258701553 O,0,-1.7834599746,-0.00679656,-0.6502309596 O,0,-2.1285252575,1.0961893773,0.0599306329 H,0,-1.2415093996,1.8279121883,-0.1273342175 O,0,0.5919735633,1.2977959125,0.4147480931 O,0,-0.1302733674,2.2006949319,-0.2965544813 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0892 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0864 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0888 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.5188 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.5367 calculate D2E/DX2 analytically ! ! R6 R(5,15) 1.5209 calculate D2E/DX2 analytically ! ! R7 R(5,19) 1.4689 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0936 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.5208 calculate D2E/DX2 analytically ! ! R10 R(6,22) 1.4463 calculate D2E/DX2 analytically ! ! R11 R(8,9) 1.0896 calculate D2E/DX2 analytically ! ! R12 R(8,10) 1.0915 calculate D2E/DX2 analytically ! ! R13 R(8,11) 1.5237 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.0885 calculate D2E/DX2 analytically ! ! R15 R(11,13) 1.0892 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0908 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0898 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.0876 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.0889 calculate D2E/DX2 analytically ! ! R20 R(19,20) 1.3565 calculate D2E/DX2 analytically ! ! R21 R(20,21) 1.165 calculate D2E/DX2 analytically ! ! R22 R(21,23) 1.1842 calculate D2E/DX2 analytically ! ! R23 R(22,23) 1.3575 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 108.7523 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.4031 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 109.708 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 108.794 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 111.5387 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 109.5816 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 113.8476 calculate D2E/DX2 analytically ! ! A8 A(1,5,15) 111.8808 calculate D2E/DX2 analytically ! ! A9 A(1,5,19) 109.9475 calculate D2E/DX2 analytically ! ! A10 A(6,5,15) 110.723 calculate D2E/DX2 analytically ! ! A11 A(6,5,19) 108.2414 calculate D2E/DX2 analytically ! ! A12 A(15,5,19) 101.4254 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 108.1454 calculate D2E/DX2 analytically ! ! A14 A(5,6,8) 114.8545 calculate D2E/DX2 analytically ! ! A15 A(5,6,22) 111.4291 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 110.7345 calculate D2E/DX2 analytically ! ! A17 A(7,6,22) 106.4862 calculate D2E/DX2 analytically ! ! A18 A(8,6,22) 104.8822 calculate D2E/DX2 analytically ! ! A19 A(6,8,9) 108.7562 calculate D2E/DX2 analytically ! ! A20 A(6,8,10) 108.6907 calculate D2E/DX2 analytically ! ! A21 A(6,8,11) 112.5604 calculate D2E/DX2 analytically ! ! A22 A(9,8,10) 106.8764 calculate D2E/DX2 analytically ! ! A23 A(9,8,11) 109.7138 calculate D2E/DX2 analytically ! ! A24 A(10,8,11) 110.07 calculate D2E/DX2 analytically ! ! A25 A(8,11,12) 111.1216 calculate D2E/DX2 analytically ! ! A26 A(8,11,13) 110.6046 calculate D2E/DX2 analytically ! ! A27 A(8,11,14) 110.9032 calculate D2E/DX2 analytically ! ! A28 A(12,11,13) 108.1126 calculate D2E/DX2 analytically ! ! A29 A(12,11,14) 108.0257 calculate D2E/DX2 analytically ! ! A30 A(13,11,14) 107.9516 calculate D2E/DX2 analytically ! ! A31 A(5,15,16) 111.248 calculate D2E/DX2 analytically ! ! A32 A(5,15,17) 110.8675 calculate D2E/DX2 analytically ! ! A33 A(5,15,18) 109.0853 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 108.9118 calculate D2E/DX2 analytically ! ! A35 A(16,15,18) 108.4044 calculate D2E/DX2 analytically ! ! A36 A(17,15,18) 108.2425 calculate D2E/DX2 analytically ! ! A37 A(5,19,20) 112.6985 calculate D2E/DX2 analytically ! ! A38 A(19,20,21) 103.4664 calculate D2E/DX2 analytically ! ! A39 A(20,21,23) 159.2451 calculate D2E/DX2 analytically ! ! A40 A(6,22,23) 111.0404 calculate D2E/DX2 analytically ! ! A41 A(21,23,22) 102.4154 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) -67.6895 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,15) 58.7833 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,19) 170.6748 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,6) 52.8743 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,15) 179.3472 calculate D2E/DX2 analytically ! ! D6 D(3,1,5,19) -68.7613 calculate D2E/DX2 analytically ! ! D7 D(4,1,5,6) 173.4059 calculate D2E/DX2 analytically ! ! D8 D(4,1,5,15) -60.1212 calculate D2E/DX2 analytically ! ! D9 D(4,1,5,19) 51.7703 calculate D2E/DX2 analytically ! ! D10 D(1,5,6,7) -175.4273 calculate D2E/DX2 analytically ! ! D11 D(1,5,6,8) 60.3503 calculate D2E/DX2 analytically ! ! D12 D(1,5,6,22) -58.7196 calculate D2E/DX2 analytically ! ! D13 D(15,5,6,7) 57.4958 calculate D2E/DX2 analytically ! ! D14 D(15,5,6,8) -66.7266 calculate D2E/DX2 analytically ! ! D15 D(15,5,6,22) 174.2035 calculate D2E/DX2 analytically ! ! D16 D(19,5,6,7) -52.8504 calculate D2E/DX2 analytically ! ! D17 D(19,5,6,8) -177.0728 calculate D2E/DX2 analytically ! ! D18 D(19,5,6,22) 63.8574 calculate D2E/DX2 analytically ! ! D19 D(1,5,15,16) -177.6629 calculate D2E/DX2 analytically ! ! D20 D(1,5,15,17) -56.3042 calculate D2E/DX2 analytically ! ! D21 D(1,5,15,18) 62.7999 calculate D2E/DX2 analytically ! ! D22 D(6,5,15,16) -49.5096 calculate D2E/DX2 analytically ! ! D23 D(6,5,15,17) 71.8491 calculate D2E/DX2 analytically ! ! D24 D(6,5,15,18) -169.0468 calculate D2E/DX2 analytically ! ! D25 D(19,5,15,16) 65.1924 calculate D2E/DX2 analytically ! ! D26 D(19,5,15,17) -173.4489 calculate D2E/DX2 analytically ! ! D27 D(19,5,15,18) -54.3448 calculate D2E/DX2 analytically ! ! D28 D(1,5,19,20) 50.7531 calculate D2E/DX2 analytically ! ! D29 D(6,5,19,20) -74.1705 calculate D2E/DX2 analytically ! ! D30 D(15,5,19,20) 169.2965 calculate D2E/DX2 analytically ! ! D31 D(5,6,8,9) 48.828 calculate D2E/DX2 analytically ! ! D32 D(5,6,8,10) -67.1826 calculate D2E/DX2 analytically ! ! D33 D(5,6,8,11) 170.6199 calculate D2E/DX2 analytically ! ! D34 D(7,6,8,9) -74.0153 calculate D2E/DX2 analytically ! ! D35 D(7,6,8,10) 169.9741 calculate D2E/DX2 analytically ! ! D36 D(7,6,8,11) 47.7766 calculate D2E/DX2 analytically ! ! D37 D(22,6,8,9) 171.4925 calculate D2E/DX2 analytically ! ! D38 D(22,6,8,10) 55.4819 calculate D2E/DX2 analytically ! ! D39 D(22,6,8,11) -66.7157 calculate D2E/DX2 analytically ! ! D40 D(5,6,22,23) -78.6096 calculate D2E/DX2 analytically ! ! D41 D(7,6,22,23) 39.1043 calculate D2E/DX2 analytically ! ! D42 D(8,6,22,23) 156.5353 calculate D2E/DX2 analytically ! ! D43 D(6,8,11,12) 58.9119 calculate D2E/DX2 analytically ! ! D44 D(6,8,11,13) 178.997 calculate D2E/DX2 analytically ! ! D45 D(6,8,11,14) -61.2629 calculate D2E/DX2 analytically ! ! D46 D(9,8,11,12) -179.8411 calculate D2E/DX2 analytically ! ! D47 D(9,8,11,13) -59.7559 calculate D2E/DX2 analytically ! ! D48 D(9,8,11,14) 59.9841 calculate D2E/DX2 analytically ! ! D49 D(10,8,11,12) -62.5033 calculate D2E/DX2 analytically ! ! D50 D(10,8,11,13) 57.5819 calculate D2E/DX2 analytically ! ! D51 D(10,8,11,14) 177.3219 calculate D2E/DX2 analytically ! ! D52 D(5,19,20,21) 72.7138 calculate D2E/DX2 analytically ! ! D53 D(19,20,21,23) -36.9777 calculate D2E/DX2 analytically ! ! D54 D(20,21,23,22) -30.5859 calculate D2E/DX2 analytically ! ! D55 D(6,22,23,21) 72.5648 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 -1.004574 -1.023629 1.434567 2 1 0 -0.276492 -1.719559 1.849169 3 1 0 -0.982948 -0.107076 2.017522 4 1 0 -1.993979 -1.470139 1.519551 5 6 0 -0.688055 -0.762019 -0.027709 6 6 0 0.619179 0.014235 -0.251191 7 1 0 0.713609 0.221495 -1.320847 8 6 0 1.868991 -0.673149 0.276456 9 1 0 1.872430 -1.706776 -0.068380 10 1 0 1.818126 -0.702890 1.366403 11 6 0 3.150106 0.021350 -0.168438 12 1 0 3.171848 1.056666 0.167002 13 1 0 4.022913 -0.485591 0.240840 14 1 0 3.237816 0.016890 -1.255714 15 6 0 -0.700573 -2.042516 -0.848228 16 1 0 -0.432228 -1.848878 -1.886571 17 1 0 -0.008995 -2.773646 -0.435874 18 1 0 -1.701850 -2.469945 -0.825870 19 8 0 -1.783460 -0.006797 -0.650231 20 8 0 -2.128525 1.096189 0.059931 21 1 0 -1.241509 1.827912 -0.127334 22 8 0 0.591974 1.297796 0.414748 23 8 0 -0.130273 2.200695 -0.296554 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089181 0.000000 3 H 1.086450 1.768480 0.000000 4 H 1.088814 1.766527 1.768643 0.000000 5 C 1.518840 2.146843 2.167690 2.144967 0.000000 6 C 2.560375 2.867016 2.780034 3.488193 1.536677 7 H 3.477757 3.846685 3.759118 4.273233 2.145733 8 C 3.117922 2.858583 3.388998 4.135579 2.576606 9 H 3.317031 2.880109 3.881135 4.186484 2.729525 10 H 2.841682 2.377836 2.936829 3.891564 2.868447 11 C 4.574163 4.340861 4.677291 5.615644 3.919815 12 H 4.834961 4.735837 4.694790 5.907614 4.271344 13 H 5.195199 4.753344 5.325271 6.229561 4.726706 14 H 5.130124 5.000591 5.342686 6.106147 4.186545 15 C 2.518274 2.749563 3.469609 2.758060 1.520882 16 H 3.469666 3.741221 4.310349 3.766189 2.168428 17 H 2.748142 2.530627 3.752110 3.076195 2.162028 18 H 2.772653 3.122588 3.766278 2.566311 2.140527 19 O 2.446834 3.384007 2.787074 2.625575 1.468948 20 O 2.765235 3.815735 2.567559 2.955442 2.352780 21 H 3.259902 4.174011 2.900248 3.762391 2.650279 22 O 2.996333 3.451988 2.650081 3.945783 2.465173 23 O 3.762639 4.471453 3.377545 4.499629 3.026726 6 7 8 9 10 6 C 0.000000 7 H 1.093635 0.000000 8 C 1.520835 2.164873 0.000000 9 H 2.136805 2.574834 1.089636 0.000000 10 H 2.137370 3.048894 1.091538 1.751952 0.000000 11 C 2.532289 2.702706 1.523651 2.151484 2.157413 12 H 2.788846 2.992348 2.168335 3.062760 2.523324 13 H 3.475244 3.726973 2.162366 2.492285 2.484994 14 H 2.804698 2.533324 2.167344 2.499012 3.067426 15 C 2.515636 2.710909 3.121337 2.709471 3.611514 16 H 2.692790 2.432988 3.369961 2.938956 4.118158 17 H 2.863737 3.205652 2.906258 2.193861 3.297666 18 H 3.447983 3.650109 4.146626 3.732520 4.507635 19 O 2.435642 2.595611 3.826640 4.073575 4.186022 20 O 2.969394 3.278622 4.376937 4.886790 4.529858 21 H 2.601332 2.797773 4.011679 4.711063 4.242355 22 O 1.446286 2.045852 2.352557 3.301580 2.532161 23 O 2.311784 2.382970 3.547447 4.396727 3.872014 11 12 13 14 15 11 C 0.000000 12 H 1.088518 0.000000 13 H 1.089169 1.763043 0.000000 14 H 1.090817 1.763408 1.763105 0.000000 15 C 4.421469 5.062733 5.091307 4.462971 0.000000 16 H 4.391224 5.064456 5.121788 4.165129 1.089799 17 H 4.226516 5.015228 4.685021 4.359015 1.087597 18 H 5.493655 6.097189 6.152109 5.547019 1.088922 19 O 4.957115 5.133605 5.893829 5.057706 2.314303 20 O 5.391788 5.301602 6.354128 5.629692 3.565848 21 H 4.748857 4.489897 5.762117 4.961593 3.973980 22 O 2.917783 2.602936 3.870666 3.381072 3.797824 23 O 3.940412 3.525293 4.975327 4.127108 4.316761 16 17 18 19 20 16 H 0.000000 17 H 1.771679 0.000000 18 H 1.767131 1.763545 0.000000 19 O 2.597620 3.293954 2.470751 0.000000 20 O 3.916595 4.440029 3.699191 1.356458 0.000000 21 H 4.155555 4.773743 4.378521 1.983252 1.165025 22 O 4.030710 4.202542 4.582209 2.911842 2.750937 23 O 4.361006 4.977769 4.956300 2.780491 2.310849 21 22 23 21 H 0.000000 22 O 1.984071 0.000000 23 O 1.184250 1.357505 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 -0.997120 -1.026947 1.436296 2 1 0 -0.264253 -1.718602 1.849617 3 1 0 -0.980146 -0.110446 2.019488 4 1 0 -1.983695 -1.479424 1.522610 5 6 0 -0.684343 -0.763020 -0.026368 6 6 0 0.617866 0.021147 -0.251553 7 1 0 0.709466 0.229277 -1.321286 8 6 0 1.872569 -0.658856 0.274046 9 1 0 1.881716 -1.692345 -0.071099 10 1 0 1.823496 -0.689214 1.364057 11 6 0 3.148824 0.043464 -0.172536 12 1 0 3.164834 1.078796 0.163176 13 1 0 4.025269 -0.458334 0.235304 14 1 0 3.234952 0.039842 -1.259941 15 6 0 -0.690372 -2.043335 -0.847245 16 1 0 -0.424732 -1.847791 -1.885927 17 1 0 0.006201 -2.770409 -0.436127 18 1 0 -1.689025 -2.476786 -0.823534 19 8 0 -1.785190 -0.014223 -0.647050 20 8 0 -2.135833 1.086464 0.063944 21 1 0 -1.253513 1.823563 -0.124415 22 8 0 0.583925 1.304331 0.414803 23 8 0 -0.144791 2.203072 -0.295167 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7153823 1.1530921 0.8408331 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 626.0800063097 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 = 626.0639797443 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.64D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-ts67.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 = 0.7583 S= 0.5041 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) = -537.151951317 A.U. after 2 cycles NFock= 2 Conv=0.21D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7583 S= 0.5041 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7583, 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 0.12474793D+03 **** Warning!!: The largest beta MO coefficient is 0.12566629D+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= 1.15D+02 6.49D+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= 2.30D+01 4.48D-01. 69 vectors produced by pass 2 Test12= 8.08D-14 1.39D-09 XBig12= 1.87D+00 2.13D-01. 69 vectors produced by pass 3 Test12= 8.08D-14 1.39D-09 XBig12= 3.01D-02 1.89D-02. 69 vectors produced by pass 4 Test12= 8.08D-14 1.39D-09 XBig12= 3.87D-04 3.22D-03. 69 vectors produced by pass 5 Test12= 8.08D-14 1.39D-09 XBig12= 5.06D-06 2.44D-04. 69 vectors produced by pass 6 Test12= 8.08D-14 1.39D-09 XBig12= 6.61D-08 2.22D-05. 44 vectors produced by pass 7 Test12= 8.08D-14 1.39D-09 XBig12= 6.65D-10 1.59D-06. 5 vectors produced by pass 8 Test12= 8.08D-14 1.39D-09 XBig12= 6.67D-12 1.58D-07. 3 vectors produced by pass 9 Test12= 8.08D-14 1.39D-09 XBig12= 7.11D-14 1.64D-08. 2 vectors produced by pass 10 Test12= 8.08D-14 1.39D-09 XBig12= 1.79D-15 1.99D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 537 with 72 vectors. Isotropic polarizability for W= 0.000000 106.74 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 -- -19.34824 -19.34554 -19.32674 -19.32567 -10.37071 Alpha occ. eigenvalues -- -10.35957 -10.30473 -10.29695 -10.28796 -10.28438 Alpha occ. eigenvalues -- -1.29100 -1.26291 -1.03831 -0.98232 -0.90888 Alpha occ. eigenvalues -- -0.87237 -0.81200 -0.79397 -0.72866 -0.67825 Alpha occ. eigenvalues -- -0.66060 -0.62055 -0.61005 -0.58264 -0.56027 Alpha occ. eigenvalues -- -0.55675 -0.54495 -0.52776 -0.50602 -0.49812 Alpha occ. eigenvalues -- -0.48945 -0.48251 -0.47648 -0.46183 -0.45029 Alpha occ. eigenvalues -- -0.44361 -0.43700 -0.38373 -0.38064 -0.37399 Alpha occ. eigenvalues -- -0.36165 Alpha virt. eigenvalues -- 0.02514 0.03387 0.03538 0.04279 0.05080 Alpha virt. eigenvalues -- 0.05340 0.05804 0.05942 0.06261 0.07553 Alpha virt. eigenvalues -- 0.07715 0.08150 0.08592 0.09871 0.10773 Alpha virt. eigenvalues -- 0.11046 0.11068 0.11448 0.11769 0.11976 Alpha virt. eigenvalues -- 0.12895 0.13228 0.13690 0.13992 0.14047 Alpha virt. eigenvalues -- 0.14432 0.14920 0.15208 0.15621 0.16115 Alpha virt. eigenvalues -- 0.16481 0.16616 0.17286 0.17803 0.18323 Alpha virt. eigenvalues -- 0.19211 0.19407 0.20052 0.20141 0.20768 Alpha virt. eigenvalues -- 0.21279 0.21757 0.22077 0.22637 0.23235 Alpha virt. eigenvalues -- 0.23660 0.24225 0.24714 0.24915 0.25357 Alpha virt. eigenvalues -- 0.26065 0.26528 0.26760 0.27355 0.27948 Alpha virt. eigenvalues -- 0.28053 0.28265 0.28866 0.29255 0.30095 Alpha virt. eigenvalues -- 0.30361 0.30878 0.30995 0.31763 0.31943 Alpha virt. eigenvalues -- 0.32753 0.33386 0.33712 0.34395 0.34739 Alpha virt. eigenvalues -- 0.34942 0.35281 0.36091 0.36331 0.36711 Alpha virt. eigenvalues -- 0.37298 0.38156 0.38318 0.38582 0.38968 Alpha virt. eigenvalues -- 0.39246 0.39409 0.40171 0.40686 0.40965 Alpha virt. eigenvalues -- 0.41247 0.41646 0.42337 0.42622 0.42776 Alpha virt. eigenvalues -- 0.43276 0.43704 0.44121 0.44625 0.44864 Alpha virt. eigenvalues -- 0.45186 0.45898 0.46112 0.46789 0.47053 Alpha virt. eigenvalues -- 0.47576 0.47936 0.48785 0.49218 0.49535 Alpha virt. eigenvalues -- 0.50234 0.50428 0.50946 0.51381 0.51773 Alpha virt. eigenvalues -- 0.52180 0.52323 0.53443 0.53677 0.53853 Alpha virt. eigenvalues -- 0.54350 0.54972 0.55179 0.55442 0.56620 Alpha virt. eigenvalues -- 0.57650 0.57988 0.58483 0.59079 0.59147 Alpha virt. eigenvalues -- 0.59715 0.60386 0.60998 0.61657 0.61952 Alpha virt. eigenvalues -- 0.62758 0.63108 0.63518 0.64017 0.64241 Alpha virt. eigenvalues -- 0.64877 0.65111 0.66045 0.67176 0.68055 Alpha virt. eigenvalues -- 0.68616 0.69509 0.70095 0.70619 0.71266 Alpha virt. eigenvalues -- 0.71868 0.72699 0.73395 0.73976 0.75155 Alpha virt. eigenvalues -- 0.75590 0.76270 0.77129 0.77398 0.77893 Alpha virt. eigenvalues -- 0.79070 0.79319 0.80126 0.80319 0.81030 Alpha virt. eigenvalues -- 0.81593 0.81821 0.82267 0.83000 0.83263 Alpha virt. eigenvalues -- 0.84548 0.84837 0.85554 0.86009 0.86468 Alpha virt. eigenvalues -- 0.87355 0.88019 0.88178 0.88597 0.88770 Alpha virt. eigenvalues -- 0.90003 0.90396 0.90734 0.90957 0.91995 Alpha virt. eigenvalues -- 0.92191 0.92662 0.93653 0.93867 0.94803 Alpha virt. eigenvalues -- 0.94921 0.95215 0.95799 0.96505 0.96875 Alpha virt. eigenvalues -- 0.98037 0.98413 0.98902 0.99268 1.00548 Alpha virt. eigenvalues -- 1.01287 1.01556 1.02014 1.02740 1.03262 Alpha virt. eigenvalues -- 1.03549 1.04835 1.05479 1.05941 1.06640 Alpha virt. eigenvalues -- 1.07089 1.07770 1.08518 1.08991 1.09303 Alpha virt. eigenvalues -- 1.09739 1.10402 1.10988 1.12155 1.12661 Alpha virt. eigenvalues -- 1.13046 1.13287 1.14369 1.14761 1.15812 Alpha virt. eigenvalues -- 1.15959 1.17032 1.17721 1.18346 1.18679 Alpha virt. eigenvalues -- 1.19536 1.19946 1.20894 1.21181 1.21904 Alpha virt. eigenvalues -- 1.22689 1.23744 1.24602 1.25088 1.25936 Alpha virt. eigenvalues -- 1.26496 1.26712 1.27447 1.28321 1.29039 Alpha virt. eigenvalues -- 1.29963 1.30366 1.31181 1.32549 1.32781 Alpha virt. eigenvalues -- 1.33690 1.34530 1.35148 1.36056 1.36528 Alpha virt. eigenvalues -- 1.37137 1.37698 1.38635 1.39350 1.40025 Alpha virt. eigenvalues -- 1.40514 1.40927 1.41926 1.42763 1.43003 Alpha virt. eigenvalues -- 1.44217 1.44814 1.45074 1.46305 1.46863 Alpha virt. eigenvalues -- 1.47274 1.47523 1.48488 1.49002 1.49993 Alpha virt. eigenvalues -- 1.50507 1.51907 1.52210 1.52930 1.53528 Alpha virt. eigenvalues -- 1.53871 1.55233 1.55810 1.56176 1.56955 Alpha virt. eigenvalues -- 1.57543 1.57787 1.58161 1.59204 1.59638 Alpha virt. eigenvalues -- 1.60639 1.60888 1.61435 1.61671 1.62757 Alpha virt. eigenvalues -- 1.63768 1.63922 1.64443 1.65059 1.65328 Alpha virt. eigenvalues -- 1.66098 1.67096 1.67387 1.67866 1.68337 Alpha virt. eigenvalues -- 1.69569 1.70424 1.71443 1.71818 1.72838 Alpha virt. eigenvalues -- 1.73324 1.74269 1.75105 1.75766 1.76583 Alpha virt. eigenvalues -- 1.76928 1.77989 1.79059 1.79371 1.79693 Alpha virt. eigenvalues -- 1.80416 1.81540 1.81971 1.82693 1.83089 Alpha virt. eigenvalues -- 1.83929 1.85017 1.85499 1.85821 1.86562 Alpha virt. eigenvalues -- 1.87461 1.87631 1.88162 1.88601 1.89132 Alpha virt. eigenvalues -- 1.90618 1.92010 1.93498 1.94198 1.94527 Alpha virt. eigenvalues -- 1.96118 1.97420 1.97655 1.97924 1.99234 Alpha virt. eigenvalues -- 2.00293 2.00472 2.01508 2.02629 2.03043 Alpha virt. eigenvalues -- 2.04555 2.05790 2.06315 2.07382 2.08004 Alpha virt. eigenvalues -- 2.09356 2.10242 2.11504 2.11944 2.12334 Alpha virt. eigenvalues -- 2.14621 2.14852 2.16376 2.17098 2.18351 Alpha virt. eigenvalues -- 2.18420 2.19578 2.20149 2.21021 2.22127 Alpha virt. eigenvalues -- 2.22565 2.23216 2.24899 2.25769 2.26268 Alpha virt. eigenvalues -- 2.27283 2.27836 2.29312 2.29527 2.30809 Alpha virt. eigenvalues -- 2.32413 2.33609 2.33789 2.34303 2.36321 Alpha virt. eigenvalues -- 2.36990 2.37600 2.38379 2.39501 2.41359 Alpha virt. eigenvalues -- 2.42423 2.43059 2.43906 2.45848 2.47310 Alpha virt. eigenvalues -- 2.48260 2.48957 2.51995 2.53573 2.54529 Alpha virt. eigenvalues -- 2.55671 2.58848 2.59040 2.61029 2.62148 Alpha virt. eigenvalues -- 2.63482 2.65405 2.65739 2.67266 2.68007 Alpha virt. eigenvalues -- 2.70217 2.72832 2.74966 2.76121 2.76946 Alpha virt. eigenvalues -- 2.78995 2.79853 2.81520 2.83216 2.83727 Alpha virt. eigenvalues -- 2.87932 2.88300 2.90119 2.91081 2.94299 Alpha virt. eigenvalues -- 2.96486 2.97328 3.00527 3.01188 3.02442 Alpha virt. eigenvalues -- 3.02808 3.05315 3.06725 3.08777 3.10655 Alpha virt. eigenvalues -- 3.12632 3.13095 3.15724 3.17715 3.18483 Alpha virt. eigenvalues -- 3.19556 3.22102 3.24014 3.25649 3.27152 Alpha virt. eigenvalues -- 3.27978 3.29836 3.30616 3.31655 3.32091 Alpha virt. eigenvalues -- 3.34027 3.36583 3.37703 3.38375 3.38923 Alpha virt. eigenvalues -- 3.39381 3.40624 3.41732 3.44806 3.45445 Alpha virt. eigenvalues -- 3.46539 3.47409 3.48491 3.50063 3.51262 Alpha virt. eigenvalues -- 3.52042 3.52998 3.53224 3.54211 3.55088 Alpha virt. eigenvalues -- 3.55534 3.56268 3.56732 3.59781 3.60335 Alpha virt. eigenvalues -- 3.62075 3.62502 3.63648 3.65000 3.65568 Alpha virt. eigenvalues -- 3.66855 3.67520 3.68333 3.68880 3.69298 Alpha virt. eigenvalues -- 3.70039 3.71268 3.72004 3.73045 3.75009 Alpha virt. eigenvalues -- 3.76204 3.77352 3.78100 3.78506 3.80068 Alpha virt. eigenvalues -- 3.81251 3.82276 3.83169 3.83997 3.85757 Alpha virt. eigenvalues -- 3.86966 3.87517 3.90362 3.91476 3.92723 Alpha virt. eigenvalues -- 3.93186 3.94232 3.96219 3.96895 3.97934 Alpha virt. eigenvalues -- 3.99590 4.00758 4.01562 4.02332 4.03132 Alpha virt. eigenvalues -- 4.03891 4.05441 4.06730 4.07634 4.09186 Alpha virt. eigenvalues -- 4.09497 4.10767 4.12230 4.13702 4.14846 Alpha virt. eigenvalues -- 4.16281 4.16554 4.17643 4.18522 4.20022 Alpha virt. eigenvalues -- 4.20803 4.21827 4.22482 4.23742 4.24541 Alpha virt. eigenvalues -- 4.25776 4.27363 4.28909 4.30038 4.31411 Alpha virt. eigenvalues -- 4.32721 4.33582 4.34602 4.36891 4.38918 Alpha virt. eigenvalues -- 4.40606 4.42437 4.43871 4.45113 4.45228 Alpha virt. eigenvalues -- 4.48624 4.48833 4.50042 4.51852 4.52525 Alpha virt. eigenvalues -- 4.53680 4.54628 4.56550 4.57976 4.59376 Alpha virt. eigenvalues -- 4.60018 4.61962 4.63070 4.63736 4.64526 Alpha virt. eigenvalues -- 4.66634 4.67339 4.68004 4.69136 4.70160 Alpha virt. eigenvalues -- 4.70607 4.72500 4.74340 4.74966 4.78998 Alpha virt. eigenvalues -- 4.79860 4.80716 4.81217 4.82902 4.84678 Alpha virt. eigenvalues -- 4.86279 4.88634 4.90297 4.91917 4.92594 Alpha virt. eigenvalues -- 4.93781 4.94827 4.96598 4.97662 4.98614 Alpha virt. eigenvalues -- 4.99419 5.00350 5.03896 5.04666 5.06860 Alpha virt. eigenvalues -- 5.08831 5.09619 5.09801 5.11742 5.12610 Alpha virt. eigenvalues -- 5.13845 5.14825 5.14898 5.17754 5.18963 Alpha virt. eigenvalues -- 5.19854 5.21734 5.23321 5.23968 5.24901 Alpha virt. eigenvalues -- 5.26936 5.28633 5.29290 5.30321 5.31665 Alpha virt. eigenvalues -- 5.35259 5.35644 5.37426 5.38332 5.40754 Alpha virt. eigenvalues -- 5.42378 5.45420 5.46482 5.47670 5.48925 Alpha virt. eigenvalues -- 5.52357 5.53510 5.54442 5.58539 5.58746 Alpha virt. eigenvalues -- 5.58959 5.61563 5.66111 5.69612 5.73557 Alpha virt. eigenvalues -- 5.75975 5.76711 5.79621 5.82598 5.85267 Alpha virt. eigenvalues -- 5.87163 5.88501 5.90447 5.93247 5.94769 Alpha virt. eigenvalues -- 5.96012 5.96887 5.98628 6.00762 6.01787 Alpha virt. eigenvalues -- 6.06594 6.08779 6.09714 6.10996 6.14091 Alpha virt. eigenvalues -- 6.19620 6.25327 6.29993 6.31826 6.33970 Alpha virt. eigenvalues -- 6.35556 6.42578 6.46787 6.47865 6.50730 Alpha virt. eigenvalues -- 6.51444 6.52891 6.56999 6.59026 6.61067 Alpha virt. eigenvalues -- 6.64341 6.65609 6.67163 6.68272 6.69635 Alpha virt. eigenvalues -- 6.71023 6.72064 6.75499 6.76213 6.78927 Alpha virt. eigenvalues -- 6.82939 6.89874 6.92805 6.95658 6.98805 Alpha virt. eigenvalues -- 6.99924 7.03898 7.07304 7.08303 7.10237 Alpha virt. eigenvalues -- 7.11881 7.12938 7.15018 7.16566 7.17507 Alpha virt. eigenvalues -- 7.22075 7.22476 7.36058 7.38390 7.42754 Alpha virt. eigenvalues -- 7.45894 7.50054 7.53390 7.55732 7.64304 Alpha virt. eigenvalues -- 7.84749 7.87718 7.99533 8.00548 8.13187 Alpha virt. eigenvalues -- 8.42966 8.49798 8.65692 14.35705 14.96838 Alpha virt. eigenvalues -- 15.83865 15.95016 17.53825 17.74442 18.13661 Alpha virt. eigenvalues -- 18.26291 18.44789 19.70195 Beta occ. eigenvalues -- -19.34423 -19.34141 -19.31671 -19.31601 -10.37074 Beta occ. eigenvalues -- -10.35961 -10.30476 -10.29696 -10.28790 -10.28436 Beta occ. eigenvalues -- -1.27525 -1.24710 -1.02342 -0.96296 -0.90246 Beta occ. eigenvalues -- -0.86840 -0.81151 -0.79097 -0.72552 -0.67137 Beta occ. eigenvalues -- -0.64645 -0.61155 -0.59547 -0.57705 -0.55650 Beta occ. eigenvalues -- -0.54705 -0.52495 -0.51116 -0.50112 -0.49011 Beta occ. eigenvalues -- -0.48661 -0.47839 -0.46917 -0.44948 -0.44800 Beta occ. eigenvalues -- -0.44200 -0.43531 -0.37250 -0.36851 -0.33234 Beta virt. eigenvalues -- -0.09751 0.02515 0.03395 0.03536 0.04295 Beta virt. eigenvalues -- 0.05080 0.05342 0.05841 0.05945 0.06247 Beta virt. eigenvalues -- 0.07554 0.07731 0.08145 0.08609 0.09944 Beta virt. eigenvalues -- 0.10822 0.11054 0.11090 0.11516 0.11929 Beta virt. eigenvalues -- 0.11980 0.13024 0.13266 0.13999 0.14025 Beta virt. eigenvalues -- 0.14215 0.14494 0.15026 0.15272 0.15645 Beta virt. eigenvalues -- 0.16179 0.16498 0.16925 0.17346 0.17810 Beta virt. eigenvalues -- 0.18365 0.19359 0.19472 0.20131 0.20237 Beta virt. eigenvalues -- 0.20906 0.21500 0.21829 0.22121 0.22709 Beta virt. eigenvalues -- 0.23246 0.23837 0.24269 0.24765 0.24928 Beta virt. eigenvalues -- 0.25436 0.26126 0.26565 0.26764 0.27375 Beta virt. eigenvalues -- 0.28005 0.28094 0.28345 0.28901 0.29317 Beta virt. eigenvalues -- 0.30138 0.30415 0.30974 0.31050 0.31829 Beta virt. eigenvalues -- 0.32008 0.32768 0.33488 0.33780 0.34451 Beta virt. eigenvalues -- 0.34769 0.34957 0.35333 0.36126 0.36359 Beta virt. eigenvalues -- 0.36799 0.37472 0.38196 0.38364 0.38624 Beta virt. eigenvalues -- 0.38992 0.39386 0.39518 0.40320 0.40763 Beta virt. eigenvalues -- 0.41003 0.41283 0.41830 0.42356 0.42645 Beta virt. eigenvalues -- 0.42815 0.43485 0.43793 0.44167 0.44661 Beta virt. eigenvalues -- 0.45024 0.45225 0.46034 0.46216 0.46900 Beta virt. eigenvalues -- 0.47116 0.47605 0.47975 0.48815 0.49255 Beta virt. eigenvalues -- 0.49549 0.50299 0.50455 0.51295 0.51454 Beta virt. eigenvalues -- 0.51842 0.52315 0.52369 0.53497 0.53742 Beta virt. eigenvalues -- 0.53874 0.54377 0.55026 0.55252 0.55468 Beta virt. eigenvalues -- 0.56648 0.57677 0.58015 0.58524 0.59114 Beta virt. eigenvalues -- 0.59219 0.59756 0.60426 0.61025 0.61744 Beta virt. eigenvalues -- 0.62011 0.62832 0.63187 0.63600 0.64101 Beta virt. eigenvalues -- 0.64278 0.64905 0.65171 0.66134 0.67256 Beta virt. eigenvalues -- 0.68105 0.68647 0.69575 0.70152 0.70638 Beta virt. eigenvalues -- 0.71309 0.71897 0.72730 0.73449 0.74008 Beta virt. eigenvalues -- 0.75192 0.75661 0.76329 0.77153 0.77427 Beta virt. eigenvalues -- 0.78001 0.79143 0.79346 0.80196 0.80330 Beta virt. eigenvalues -- 0.81059 0.81616 0.81913 0.82295 0.83034 Beta virt. eigenvalues -- 0.83264 0.84585 0.84854 0.85608 0.86053 Beta virt. eigenvalues -- 0.86543 0.87413 0.88051 0.88229 0.88672 Beta virt. eigenvalues -- 0.88855 0.90035 0.90427 0.90784 0.90996 Beta virt. eigenvalues -- 0.92051 0.92285 0.92728 0.93720 0.93914 Beta virt. eigenvalues -- 0.94871 0.94979 0.95307 0.95884 0.96532 Beta virt. eigenvalues -- 0.96945 0.98069 0.98474 0.98958 0.99281 Beta virt. eigenvalues -- 1.00673 1.01344 1.01889 1.02072 1.02811 Beta virt. eigenvalues -- 1.03348 1.03674 1.04894 1.05529 1.06006 Beta virt. eigenvalues -- 1.06736 1.07329 1.07800 1.08564 1.09027 Beta virt. eigenvalues -- 1.09361 1.09793 1.10452 1.11069 1.12177 Beta virt. eigenvalues -- 1.12703 1.13104 1.13332 1.14420 1.14807 Beta virt. eigenvalues -- 1.15841 1.15988 1.17069 1.17747 1.18394 Beta virt. eigenvalues -- 1.18718 1.19596 1.19998 1.20927 1.21273 Beta virt. eigenvalues -- 1.21970 1.22741 1.23906 1.24680 1.25215 Beta virt. eigenvalues -- 1.25951 1.26566 1.26756 1.27514 1.28369 Beta virt. eigenvalues -- 1.29087 1.30006 1.30408 1.31223 1.32602 Beta virt. eigenvalues -- 1.32812 1.33714 1.34772 1.35191 1.36131 Beta virt. eigenvalues -- 1.36559 1.37179 1.37730 1.38693 1.39435 Beta virt. eigenvalues -- 1.40068 1.40561 1.40964 1.42030 1.42802 Beta virt. eigenvalues -- 1.43077 1.44358 1.44903 1.45120 1.46353 Beta virt. eigenvalues -- 1.46956 1.47362 1.47625 1.48592 1.49033 Beta virt. eigenvalues -- 1.50135 1.50620 1.51945 1.52269 1.53010 Beta virt. eigenvalues -- 1.53597 1.53948 1.55286 1.55852 1.56261 Beta virt. eigenvalues -- 1.57024 1.57590 1.57814 1.58251 1.59269 Beta virt. eigenvalues -- 1.59700 1.60694 1.60932 1.61465 1.61720 Beta virt. eigenvalues -- 1.62815 1.63819 1.63974 1.64495 1.65095 Beta virt. eigenvalues -- 1.65380 1.66136 1.67132 1.67436 1.67915 Beta virt. eigenvalues -- 1.68398 1.69711 1.70502 1.71526 1.71895 Beta virt. eigenvalues -- 1.72903 1.73394 1.74388 1.75238 1.75832 Beta virt. eigenvalues -- 1.76611 1.76999 1.78019 1.79237 1.79449 Beta virt. eigenvalues -- 1.79803 1.80480 1.81630 1.82060 1.82843 Beta virt. eigenvalues -- 1.83211 1.83981 1.85065 1.85701 1.85885 Beta virt. eigenvalues -- 1.87001 1.87609 1.87809 1.88285 1.88699 Beta virt. eigenvalues -- 1.89265 1.90722 1.92099 1.93606 1.94258 Beta virt. eigenvalues -- 1.94588 1.96201 1.97578 1.97748 1.98104 Beta virt. eigenvalues -- 1.99323 2.00396 2.00543 2.01567 2.02713 Beta virt. eigenvalues -- 2.03122 2.04639 2.05877 2.06399 2.07475 Beta virt. eigenvalues -- 2.08138 2.09501 2.10339 2.11612 2.12067 Beta virt. eigenvalues -- 2.12369 2.14682 2.15024 2.16557 2.17191 Beta virt. eigenvalues -- 2.18440 2.18542 2.19769 2.20513 2.21244 Beta virt. eigenvalues -- 2.22264 2.22745 2.23474 2.25053 2.25886 Beta virt. eigenvalues -- 2.26493 2.27510 2.28006 2.29509 2.29752 Beta virt. eigenvalues -- 2.31067 2.32633 2.33782 2.33916 2.34424 Beta virt. eigenvalues -- 2.36539 2.37132 2.37876 2.38626 2.39693 Beta virt. eigenvalues -- 2.41654 2.42778 2.43321 2.44346 2.46200 Beta virt. eigenvalues -- 2.47586 2.48497 2.49186 2.52157 2.53869 Beta virt. eigenvalues -- 2.54692 2.55905 2.59161 2.59316 2.61403 Beta virt. eigenvalues -- 2.62441 2.63739 2.65745 2.66297 2.67546 Beta virt. eigenvalues -- 2.68336 2.70588 2.73162 2.75297 2.76436 Beta virt. eigenvalues -- 2.77241 2.79290 2.80187 2.81862 2.83459 Beta virt. eigenvalues -- 2.84035 2.88235 2.88654 2.90471 2.91434 Beta virt. eigenvalues -- 2.94626 2.96839 2.97666 3.00845 3.01489 Beta virt. eigenvalues -- 3.02740 3.03106 3.05581 3.07041 3.09031 Beta virt. eigenvalues -- 3.10943 3.12843 3.13544 3.16147 3.18077 Beta virt. eigenvalues -- 3.18776 3.19692 3.22340 3.24408 3.25809 Beta virt. eigenvalues -- 3.27435 3.28182 3.29963 3.30966 3.31900 Beta virt. eigenvalues -- 3.32308 3.34077 3.36830 3.37921 3.38575 Beta virt. eigenvalues -- 3.38994 3.39590 3.40805 3.41848 3.44968 Beta virt. eigenvalues -- 3.45502 3.46698 3.47483 3.48585 3.50179 Beta virt. eigenvalues -- 3.51360 3.52120 3.53065 3.53331 3.54409 Beta virt. eigenvalues -- 3.55151 3.55669 3.56344 3.56793 3.59850 Beta virt. eigenvalues -- 3.60428 3.62114 3.62570 3.63703 3.65056 Beta virt. eigenvalues -- 3.65635 3.66916 3.67555 3.68402 3.68954 Beta virt. eigenvalues -- 3.69368 3.70102 3.71313 3.72047 3.73093 Beta virt. eigenvalues -- 3.75026 3.76247 3.77403 3.78160 3.78564 Beta virt. eigenvalues -- 3.80092 3.81285 3.82305 3.83233 3.84069 Beta virt. eigenvalues -- 3.85785 3.87005 3.87583 3.90406 3.91531 Beta virt. eigenvalues -- 3.92784 3.93230 3.94259 3.96280 3.96896 Beta virt. eigenvalues -- 3.97987 3.99616 4.00779 4.01614 4.02384 Beta virt. eigenvalues -- 4.03155 4.03913 4.05478 4.06749 4.07644 Beta virt. eigenvalues -- 4.09219 4.09548 4.10738 4.12284 4.13750 Beta virt. eigenvalues -- 4.14870 4.16268 4.16618 4.17701 4.18592 Beta virt. eigenvalues -- 4.20063 4.20837 4.21931 4.22503 4.23716 Beta virt. eigenvalues -- 4.24551 4.25841 4.27407 4.28982 4.30046 Beta virt. eigenvalues -- 4.31434 4.32704 4.33663 4.34640 4.36950 Beta virt. eigenvalues -- 4.38991 4.40586 4.42568 4.43936 4.45227 Beta virt. eigenvalues -- 4.45802 4.48822 4.49270 4.50207 4.51824 Beta virt. eigenvalues -- 4.52691 4.53811 4.54982 4.56642 4.58128 Beta virt. eigenvalues -- 4.59464 4.60088 4.62014 4.63123 4.63911 Beta virt. eigenvalues -- 4.64638 4.66756 4.67710 4.68143 4.69258 Beta virt. eigenvalues -- 4.70286 4.70860 4.72655 4.74425 4.75099 Beta virt. eigenvalues -- 4.79198 4.80056 4.80717 4.81417 4.83109 Beta virt. eigenvalues -- 4.84770 4.86307 4.88719 4.90333 4.92000 Beta virt. eigenvalues -- 4.92656 4.93937 4.94899 4.96638 4.97713 Beta virt. eigenvalues -- 4.98947 4.99647 5.00431 5.04028 5.04740 Beta virt. eigenvalues -- 5.06876 5.09026 5.09775 5.09909 5.11894 Beta virt. eigenvalues -- 5.12683 5.13957 5.14904 5.14955 5.18070 Beta virt. eigenvalues -- 5.19100 5.19901 5.21790 5.23523 5.24039 Beta virt. eigenvalues -- 5.24960 5.26970 5.28697 5.29350 5.30361 Beta virt. eigenvalues -- 5.31748 5.35292 5.35736 5.37545 5.38424 Beta virt. eigenvalues -- 5.40840 5.42421 5.45448 5.46517 5.47726 Beta virt. eigenvalues -- 5.48986 5.52398 5.53600 5.54488 5.58563 Beta virt. eigenvalues -- 5.58806 5.59045 5.61638 5.66223 5.69681 Beta virt. eigenvalues -- 5.74254 5.76096 5.76937 5.80535 5.83718 Beta virt. eigenvalues -- 5.85334 5.87325 5.88669 5.90645 5.93511 Beta virt. eigenvalues -- 5.94845 5.96272 5.96996 5.98787 6.00855 Beta virt. eigenvalues -- 6.01870 6.06657 6.09086 6.09806 6.11326 Beta virt. eigenvalues -- 6.14416 6.20356 6.26529 6.31155 6.32358 Beta virt. eigenvalues -- 6.34760 6.36111 6.44335 6.47565 6.48637 Beta virt. eigenvalues -- 6.51130 6.52361 6.54003 6.57548 6.59549 Beta virt. eigenvalues -- 6.61447 6.65176 6.66118 6.67827 6.68881 Beta virt. eigenvalues -- 6.70055 6.71648 6.72526 6.76276 6.76958 Beta virt. eigenvalues -- 6.79805 6.84329 6.91781 6.94229 6.98045 Beta virt. eigenvalues -- 6.99856 7.01305 7.05448 7.09472 7.10226 Beta virt. eigenvalues -- 7.11911 7.12980 7.13958 7.16141 7.17813 Beta virt. eigenvalues -- 7.18915 7.23328 7.24327 7.38082 7.39868 Beta virt. eigenvalues -- 7.44494 7.47094 7.51571 7.55161 7.57831 Beta virt. eigenvalues -- 7.66333 7.85404 7.88440 8.00859 8.01991 Beta virt. eigenvalues -- 8.15239 8.43610 8.50347 8.67786 14.37053 Beta virt. eigenvalues -- 14.98035 15.84425 15.95656 17.53833 17.74457 Beta virt. eigenvalues -- 18.13684 18.26302 18.44798 19.70205 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.975172 0.319667 0.413688 0.547090 -0.682029 -0.272291 2 H 0.319667 0.397128 -0.010342 -0.004798 0.057063 0.014320 3 H 0.413688 -0.010342 0.381565 -0.009748 -0.047530 -0.107129 4 H 0.547090 -0.004798 -0.009748 0.462190 -0.153084 0.007042 5 C -0.682029 0.057063 -0.047530 -0.153084 8.194056 -1.096742 6 C -0.272291 0.014320 -0.107129 0.007042 -1.096742 7.251540 7 H 0.008312 0.010399 -0.012152 0.003045 -0.385495 0.444324 8 C 0.018822 -0.002172 0.006518 0.010052 0.177315 -0.435550 9 H 0.018529 0.003733 -0.000377 0.001734 -0.065246 0.012278 10 H -0.007514 -0.018312 -0.001391 0.000701 -0.026539 -0.094159 11 C -0.001609 0.000451 0.000687 0.000632 -0.024103 0.030743 12 H 0.001714 0.000223 0.000190 0.000139 0.015585 -0.041914 13 H 0.000230 -0.000657 -0.000112 0.000078 -0.004734 -0.005776 14 H 0.002796 -0.000331 0.000265 0.000277 0.014446 -0.019012 15 C -0.055322 -0.038468 0.031192 -0.046625 -0.854405 -0.146552 16 H 0.037557 -0.002350 0.005197 -0.001063 -0.093897 -0.093191 17 H -0.015575 0.001924 -0.001674 0.003303 -0.007101 0.001265 18 H -0.060749 -0.005043 -0.000208 -0.019018 -0.154505 0.033372 19 O 0.062679 -0.008508 0.008647 -0.002339 -0.644841 0.207987 20 O -0.007347 0.000871 -0.004119 0.001822 -0.229571 0.146327 21 H 0.004278 -0.003395 0.004022 -0.000844 0.024534 -0.045731 22 O 0.027544 -0.001070 0.004651 0.009288 -0.051143 -0.123731 23 O 0.006231 0.000741 0.009645 -0.001011 0.122986 -0.236245 7 8 9 10 11 12 1 C 0.008312 0.018822 0.018529 -0.007514 -0.001609 0.001714 2 H 0.010399 -0.002172 0.003733 -0.018312 0.000451 0.000223 3 H -0.012152 0.006518 -0.000377 -0.001391 0.000687 0.000190 4 H 0.003045 0.010052 0.001734 0.000701 0.000632 0.000139 5 C -0.385495 0.177315 -0.065246 -0.026539 -0.024103 0.015585 6 C 0.444324 -0.435550 0.012278 -0.094159 0.030743 -0.041914 7 H 0.934786 -0.152822 0.036643 -0.012661 -0.027035 -0.010984 8 C -0.152822 6.177172 0.350467 0.530803 -0.147134 0.016946 9 H 0.036643 0.350467 0.390947 -0.032036 -0.034709 -0.000321 10 H -0.012661 0.530803 -0.032036 0.529784 -0.047668 -0.007958 11 C -0.027035 -0.147134 -0.034709 -0.047668 6.134677 0.380562 12 H -0.010984 0.016946 -0.000321 -0.007958 0.380562 0.346652 13 H -0.007738 -0.030819 -0.007603 0.003545 0.435931 -0.005802 14 H -0.022368 0.010687 -0.008820 -0.002371 0.387063 0.011656 15 C -0.166155 -0.022977 -0.006442 0.009606 -0.003468 -0.000453 16 H -0.067048 0.006513 -0.008294 0.001825 0.001066 0.000398 17 H 0.027551 -0.027576 -0.001738 -0.001958 -0.001175 -0.000519 18 H -0.012427 0.002477 -0.001128 0.002066 -0.000614 -0.000022 19 O 0.096105 -0.015379 0.007719 0.002177 -0.001831 -0.000376 20 O 0.013287 -0.013383 -0.000247 -0.002560 0.003053 0.000044 21 H -0.011974 0.006946 0.000349 -0.000373 0.000580 0.000189 22 O -0.094241 0.054449 -0.002858 0.028211 -0.001386 -0.008975 23 O 0.033310 -0.003633 -0.001066 -0.007943 0.001845 -0.000852 13 14 15 16 17 18 1 C 0.000230 0.002796 -0.055322 0.037557 -0.015575 -0.060749 2 H -0.000657 -0.000331 -0.038468 -0.002350 0.001924 -0.005043 3 H -0.000112 0.000265 0.031192 0.005197 -0.001674 -0.000208 4 H 0.000078 0.000277 -0.046625 -0.001063 0.003303 -0.019018 5 C -0.004734 0.014446 -0.854405 -0.093897 -0.007101 -0.154505 6 C -0.005776 -0.019012 -0.146552 -0.093191 0.001265 0.033372 7 H -0.007738 -0.022368 -0.166155 -0.067048 0.027551 -0.012427 8 C -0.030819 0.010687 -0.022977 0.006513 -0.027576 0.002477 9 H -0.007603 -0.008820 -0.006442 -0.008294 -0.001738 -0.001128 10 H 0.003545 -0.002371 0.009606 0.001825 -0.001958 0.002066 11 C 0.435931 0.387063 -0.003468 0.001066 -0.001175 -0.000614 12 H -0.005802 0.011656 -0.000453 0.000398 -0.000519 -0.000022 13 H 0.360934 0.001255 0.001729 0.000101 0.000107 0.000037 14 H 0.001255 0.366828 0.000967 0.002306 -0.000476 -0.000153 15 C 0.001729 0.000967 7.238616 0.505442 0.322831 0.542090 16 H 0.000101 0.002306 0.505442 0.478742 -0.047511 0.016836 17 H 0.000107 -0.000476 0.322831 -0.047511 0.417069 -0.026224 18 H 0.000037 -0.000153 0.542090 0.016836 -0.026224 0.457009 19 O -0.000241 -0.000861 0.022239 0.015314 -0.002884 0.040928 20 O 0.000158 -0.000158 0.004047 -0.007062 0.002592 -0.006775 21 H 0.000167 -0.000087 0.015188 -0.000068 -0.000441 0.000967 22 O 0.005883 -0.000768 0.003393 0.004236 0.007493 -0.005898 23 O -0.000272 -0.001519 -0.012521 -0.004197 -0.000265 -0.000604 19 20 21 22 23 1 C 0.062679 -0.007347 0.004278 0.027544 0.006231 2 H -0.008508 0.000871 -0.003395 -0.001070 0.000741 3 H 0.008647 -0.004119 0.004022 0.004651 0.009645 4 H -0.002339 0.001822 -0.000844 0.009288 -0.001011 5 C -0.644841 -0.229571 0.024534 -0.051143 0.122986 6 C 0.207987 0.146327 -0.045731 -0.123731 -0.236245 7 H 0.096105 0.013287 -0.011974 -0.094241 0.033310 8 C -0.015379 -0.013383 0.006946 0.054449 -0.003633 9 H 0.007719 -0.000247 0.000349 -0.002858 -0.001066 10 H 0.002177 -0.002560 -0.000373 0.028211 -0.007943 11 C -0.001831 0.003053 0.000580 -0.001386 0.001845 12 H -0.000376 0.000044 0.000189 -0.008975 -0.000852 13 H -0.000241 0.000158 0.000167 0.005883 -0.000272 14 H -0.000861 -0.000158 -0.000087 -0.000768 -0.001519 15 C 0.022239 0.004047 0.015188 0.003393 -0.012521 16 H 0.015314 -0.007062 -0.000068 0.004236 -0.004197 17 H -0.002884 0.002592 -0.000441 0.007493 -0.000265 18 H 0.040928 -0.006775 0.000967 -0.005898 -0.000604 19 O 8.934173 -0.312742 0.021003 0.016678 0.016314 20 O -0.312742 9.027508 0.065809 0.019493 -0.243673 21 H 0.021003 0.065809 0.540822 0.006767 0.051124 22 O 0.016678 0.019493 0.006767 8.822150 -0.276954 23 O 0.016314 -0.243673 0.051124 -0.276954 9.000569 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.023050 -0.001679 -0.001221 0.010547 -0.081799 0.054810 2 H -0.001679 -0.000290 -0.001059 -0.001415 0.006264 -0.003824 3 H -0.001221 -0.001059 0.000650 -0.001083 0.001547 0.003305 4 H 0.010547 -0.001415 -0.001083 0.010520 -0.039173 0.016011 5 C -0.081799 0.006264 0.001547 -0.039173 0.284748 -0.182312 6 C 0.054810 -0.003824 0.003305 0.016011 -0.182312 0.115019 7 H 0.002358 -0.000188 0.000290 0.000205 0.002001 -0.006926 8 C -0.003823 0.000759 -0.000772 -0.000098 0.005313 0.002265 9 H 0.002995 -0.000102 -0.000058 0.000602 -0.015192 0.014477 10 H -0.002228 0.000852 0.000449 -0.000461 0.007986 -0.003512 11 C 0.001265 0.000001 -0.000081 0.000223 -0.010321 0.012475 12 H 0.000116 -0.000012 0.000035 0.000004 -0.001507 0.002387 13 H -0.000161 -0.000057 -0.000055 0.000031 0.003032 -0.004979 14 H -0.000243 -0.000019 -0.000047 0.000013 0.001484 -0.002858 15 C -0.007595 0.001581 -0.000546 -0.001274 0.031926 -0.013850 16 H -0.000012 -0.000017 -0.000062 0.000149 -0.003120 0.005132 17 H -0.000633 -0.000353 0.000072 -0.000369 0.005462 -0.005447 18 H 0.002516 0.000025 0.000093 0.001213 -0.012490 0.006612 19 O 0.004297 -0.000581 0.000354 0.008535 -0.020757 -0.011065 20 O 0.002116 0.000056 -0.002333 -0.003383 -0.020243 0.037672 21 H -0.001307 0.000585 -0.000711 -0.000662 0.000378 0.007004 22 O 0.008079 -0.000691 -0.002759 0.001442 -0.018366 0.002114 23 O -0.010683 -0.000064 0.001150 -0.002278 0.056971 -0.048791 7 8 9 10 11 12 1 C 0.002358 -0.003823 0.002995 -0.002228 0.001265 0.000116 2 H -0.000188 0.000759 -0.000102 0.000852 0.000001 -0.000012 3 H 0.000290 -0.000772 -0.000058 0.000449 -0.000081 0.000035 4 H 0.000205 -0.000098 0.000602 -0.000461 0.000223 0.000004 5 C 0.002001 0.005313 -0.015192 0.007986 -0.010321 -0.001507 6 C -0.006926 0.002265 0.014477 -0.003512 0.012475 0.002387 7 H 0.007946 0.002702 -0.001090 0.001062 0.000408 -0.000110 8 C 0.002702 -0.007935 -0.002362 -0.001484 -0.001655 -0.000617 9 H -0.001090 -0.002362 0.003719 0.000158 0.001695 0.000325 10 H 0.001062 -0.001484 0.000158 -0.004812 -0.000899 0.000016 11 C 0.000408 -0.001655 0.001695 -0.000899 0.001424 0.000299 12 H -0.000110 -0.000617 0.000325 0.000016 0.000299 -0.000199 13 H 0.000238 0.000297 -0.001801 0.001206 -0.001230 -0.000321 14 H -0.000260 0.000627 -0.000449 0.000250 -0.000750 -0.000542 15 C 0.000221 -0.002576 -0.000895 0.000135 -0.000037 0.000067 16 H 0.001393 -0.000469 0.000128 -0.000096 0.000029 0.000004 17 H -0.001153 0.001376 -0.001006 0.000688 -0.000186 -0.000022 18 H -0.000203 -0.000092 0.000435 -0.000208 0.000127 0.000007 19 O 0.000401 0.000945 0.000193 -0.000111 -0.000414 -0.000048 20 O -0.000454 -0.000111 0.000933 -0.000202 0.001490 0.000122 21 H 0.000664 -0.003079 -0.000191 -0.000267 0.000135 0.000072 22 O -0.001967 0.004670 -0.001706 -0.000489 -0.004104 0.000242 23 O -0.001231 0.006002 -0.000353 0.000999 0.000629 0.000350 13 14 15 16 17 18 1 C -0.000161 -0.000243 -0.007595 -0.000012 -0.000633 0.002516 2 H -0.000057 -0.000019 0.001581 -0.000017 -0.000353 0.000025 3 H -0.000055 -0.000047 -0.000546 -0.000062 0.000072 0.000093 4 H 0.000031 0.000013 -0.001274 0.000149 -0.000369 0.001213 5 C 0.003032 0.001484 0.031926 -0.003120 0.005462 -0.012490 6 C -0.004979 -0.002858 -0.013850 0.005132 -0.005447 0.006612 7 H 0.000238 -0.000260 0.000221 0.001393 -0.001153 -0.000203 8 C 0.000297 0.000627 -0.002576 -0.000469 0.001376 -0.000092 9 H -0.001801 -0.000449 -0.000895 0.000128 -0.001006 0.000435 10 H 0.001206 0.000250 0.000135 -0.000096 0.000688 -0.000208 11 C -0.001230 -0.000750 -0.000037 0.000029 -0.000186 0.000127 12 H -0.000321 -0.000542 0.000067 0.000004 -0.000022 0.000007 13 H 0.002076 0.001053 -0.000161 -0.000035 0.000121 0.000021 14 H 0.001053 -0.000108 0.000025 -0.000066 0.000090 0.000013 15 C -0.000161 0.000025 -0.001794 -0.000794 0.003359 -0.003885 16 H -0.000035 -0.000066 -0.000794 -0.003416 0.002426 -0.000968 17 H 0.000121 0.000090 0.003359 0.002426 -0.005070 0.001358 18 H 0.000021 0.000013 -0.003885 -0.000968 0.001358 0.002080 19 O 0.000029 0.000061 -0.002923 -0.000280 -0.000479 0.003680 20 O -0.000014 0.000005 0.003747 0.000468 -0.000371 0.000754 21 H -0.000013 -0.000112 -0.003424 -0.000120 -0.000047 -0.000286 22 O 0.001394 0.001923 -0.000073 -0.000184 -0.000009 0.000119 23 O -0.000105 -0.000105 0.002239 -0.000224 0.000351 -0.000129 19 20 21 22 23 1 C 0.004297 0.002116 -0.001307 0.008079 -0.010683 2 H -0.000581 0.000056 0.000585 -0.000691 -0.000064 3 H 0.000354 -0.002333 -0.000711 -0.002759 0.001150 4 H 0.008535 -0.003383 -0.000662 0.001442 -0.002278 5 C -0.020757 -0.020243 0.000378 -0.018366 0.056971 6 C -0.011065 0.037672 0.007004 0.002114 -0.048791 7 H 0.000401 -0.000454 0.000664 -0.001967 -0.001231 8 C 0.000945 -0.000111 -0.003079 0.004670 0.006002 9 H 0.000193 0.000933 -0.000191 -0.001706 -0.000353 10 H -0.000111 -0.000202 -0.000267 -0.000489 0.000999 11 C -0.000414 0.001490 0.000135 -0.004104 0.000629 12 H -0.000048 0.000122 0.000072 0.000242 0.000350 13 H 0.000029 -0.000014 -0.000013 0.001394 -0.000105 14 H 0.000061 0.000005 -0.000112 0.001923 -0.000105 15 C -0.002923 0.003747 -0.003424 -0.000073 0.002239 16 H -0.000280 0.000468 -0.000120 -0.000184 -0.000224 17 H -0.000479 -0.000371 -0.000047 -0.000009 0.000351 18 H 0.003680 0.000754 -0.000286 0.000119 -0.000129 19 O 0.220326 -0.068394 -0.008297 0.000729 0.017612 20 O -0.068394 0.479458 0.042984 0.013671 -0.100115 21 H -0.008297 0.042984 -0.144827 -0.007361 0.036365 22 O 0.000729 0.013671 -0.007361 0.204875 -0.063005 23 O 0.017612 -0.100115 0.036365 -0.063005 0.510474 Mulliken charges and spin densities: 1 2 1 C -1.341875 0.000764 2 H 0.288923 -0.000228 3 H 0.328515 -0.002842 4 H 0.191137 -0.000701 5 C 1.914981 0.001833 6 C 0.568824 -0.004285 7 H 0.375336 0.006307 8 C -0.517723 -0.000117 9 H 0.348487 0.000456 10 H 0.154725 -0.000967 11 C -1.086559 0.000521 12 H 0.303878 0.000669 13 H 0.253598 0.000566 14 H 0.258378 -0.000015 15 C -1.343953 0.003472 16 H 0.249150 -0.000133 17 H 0.350981 0.000158 18 H 0.197586 0.000793 19 O -0.461959 0.143812 20 O -0.457373 0.387856 21 H 0.320167 -0.082519 22 O -0.443212 0.138541 23 O -0.452011 0.406058 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.533301 -0.003007 5 C 1.914981 0.001833 6 C 0.944160 0.002021 8 C -0.014511 -0.000628 11 C -0.270705 0.001742 15 C -0.546236 0.004290 19 O -0.461959 0.143812 20 O -0.137206 0.305337 22 O -0.443212 0.138541 23 O -0.452011 0.406058 APT charges: 1 1 C -0.010626 2 H 0.013684 3 H 0.014021 4 H 0.016851 5 C 0.268445 6 C 0.229736 7 H -0.028694 8 C 0.102820 9 H -0.020379 10 H -0.014044 11 C 0.055169 12 H 0.021485 13 H -0.016373 14 H -0.015053 15 C 0.035510 16 H 0.002756 17 H 0.009685 18 H 0.024222 19 O -0.339612 20 O 0.347234 21 H -0.724689 22 O -0.322923 23 O 0.350776 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.033930 5 C 0.268445 6 C 0.201041 8 C 0.068397 11 C 0.045228 15 C 0.072173 19 O -0.339612 20 O -0.377455 22 O -0.322923 23 O 0.350776 Electronic spatial extent (au): = 1516.0083 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.0265 Y= -3.5176 Z= 0.2045 Tot= 4.0647 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.6924 YY= -62.9063 ZZ= -60.8433 XY= 0.5900 XZ= -1.5799 YZ= -0.1353 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.2118 YY= -0.4256 ZZ= 1.6374 XY= 0.5900 XZ= -1.5799 YZ= -0.1353 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.2516 YYY= 3.8185 ZZZ= -1.8550 XYY= -7.8073 XXY= -0.8732 XXZ= 3.3340 XZZ= -2.5132 YZZ= 3.4971 YYZ= -0.6697 XYZ= -0.6865 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1061.8416 YYYY= -649.4186 ZZZZ= -256.1334 XXXY= 5.4318 XXXZ= 3.6841 YYYX= -12.2539 YYYZ= 1.7465 ZZZX= 1.5377 ZZZY= 1.9747 XXYY= -271.9958 XXZZ= -218.5485 YYZZ= -150.6557 XXYZ= -2.4568 YYXZ= 3.5417 ZZXY= -2.8917 N-N= 6.260639797443D+02 E-N=-2.509542887039D+03 KE= 5.340519765726D+02 Exact polarizability: 130.495 14.153 107.609 -0.305 0.039 82.117 Approx polarizability: 122.740 7.059 114.431 3.269 1.687 95.537 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00212 2.38027 0.84934 0.79397 2 H(1) -0.00012 -0.53746 -0.19178 -0.17928 3 H(1) -0.00005 -0.22719 -0.08107 -0.07578 4 H(1) -0.00008 -0.35596 -0.12702 -0.11874 5 C(13) 0.00401 4.51344 1.61051 1.50552 6 C(13) 0.00278 3.12239 1.11415 1.04152 7 H(1) 0.00158 7.04044 2.51221 2.34844 8 C(13) -0.00171 -1.92458 -0.68674 -0.64197 9 H(1) -0.00002 -0.09158 -0.03268 -0.03055 10 H(1) -0.00004 -0.17903 -0.06388 -0.05972 11 C(13) 0.00095 1.06411 0.37970 0.35495 12 H(1) 0.00011 0.49734 0.17746 0.16589 13 H(1) 0.00012 0.51502 0.18377 0.17179 14 H(1) 0.00001 0.02993 0.01068 0.00998 15 C(13) -0.00133 -1.49289 -0.53270 -0.49797 16 H(1) -0.00001 -0.04405 -0.01572 -0.01469 17 H(1) -0.00015 -0.68178 -0.24328 -0.22742 18 H(1) 0.00039 1.74477 0.62258 0.58199 19 O(17) 0.02145 -13.00385 -4.64010 -4.33762 20 O(17) -0.01701 10.30929 3.67861 3.43881 21 H(1) -0.02937 -131.26608 -46.83900 -43.78565 22 O(17) 0.02177 -13.19748 -4.70919 -4.40221 23 O(17) -0.01209 7.32681 2.61439 2.44396 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.004530 0.000955 0.003576 2 Atom -0.001380 0.001857 -0.000477 3 Atom -0.002395 -0.002060 0.004455 4 Atom -0.003356 0.003049 0.000307 5 Atom -0.001129 0.007985 -0.006856 6 Atom 0.004602 0.003230 -0.007832 7 Atom -0.000498 0.001431 -0.000932 8 Atom 0.000738 0.002821 -0.003559 9 Atom 0.000326 0.001496 -0.001823 10 Atom 0.000579 0.001249 -0.001828 11 Atom 0.003570 -0.001335 -0.002235 12 Atom 0.005608 -0.002384 -0.003224 13 Atom 0.001560 -0.000512 -0.001048 14 Atom 0.002028 -0.000922 -0.001106 15 Atom 0.000055 0.004421 -0.004476 16 Atom -0.001392 0.002432 -0.001040 17 Atom -0.000910 0.002827 -0.001916 18 Atom -0.002513 0.005599 -0.003086 19 Atom 0.145254 -0.006627 -0.138627 20 Atom 0.549076 -0.199858 -0.349219 21 Atom 0.132870 -0.023568 -0.109302 22 Atom 0.459543 -0.288760 -0.170784 23 Atom 0.994289 -0.541082 -0.453207 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.001011 0.000883 -0.008932 2 Atom -0.001187 0.001080 -0.003018 3 Atom 0.000093 0.001877 -0.005896 4 Atom 0.000790 -0.000331 -0.005218 5 Atom -0.000168 0.004524 -0.001722 6 Atom -0.004571 -0.000246 0.004629 7 Atom -0.003486 -0.004490 0.006883 8 Atom -0.002883 -0.000249 -0.000176 9 Atom -0.002332 -0.000038 0.000110 10 Atom -0.003113 0.001925 -0.002355 11 Atom -0.003361 -0.001391 0.000747 12 Atom -0.001384 0.000313 -0.000110 13 Atom -0.001321 0.000224 -0.000111 14 Atom -0.001757 -0.001343 0.000667 15 Atom -0.001067 0.000026 0.001257 16 Atom -0.001781 -0.001315 0.003208 17 Atom -0.001516 -0.000057 0.000162 18 Atom -0.000165 -0.000231 0.001494 19 Atom 0.447892 -0.358357 -0.349819 20 Atom 0.985073 -0.861019 -0.596054 21 Atom 0.130648 -0.021299 -0.012433 22 Atom 0.273613 -0.451681 -0.111636 23 Atom 0.837671 -0.920552 -0.403914 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0068 -0.910 -0.325 -0.303 0.0869 0.7580 0.6464 1 C(13) Bbb -0.0046 -0.621 -0.221 -0.207 0.9927 -0.0118 -0.1197 Bcc 0.0114 1.530 0.546 0.510 0.0831 -0.6522 0.7535 Baa -0.0026 -1.389 -0.496 -0.463 -0.2536 0.4949 0.8311 2 H(1) Bbb -0.0018 -0.940 -0.336 -0.314 0.9298 0.3618 0.0683 Bcc 0.0044 2.330 0.831 0.777 -0.2669 0.7901 -0.5519 Baa -0.0059 -3.128 -1.116 -1.044 -0.2997 0.8039 0.5138 3 H(1) Bbb -0.0023 -1.230 -0.439 -0.410 0.9425 0.3330 0.0287 Bcc 0.0082 4.358 1.555 1.454 0.1480 -0.4929 0.8574 Baa -0.0038 -2.046 -0.730 -0.682 -0.4681 0.5674 0.6775 4 H(1) Bbb -0.0033 -1.763 -0.629 -0.588 0.8802 0.2311 0.4146 Bcc 0.0071 3.809 1.359 1.270 0.0787 0.7904 -0.6075 Baa -0.0095 -1.270 -0.453 -0.424 -0.4742 0.0820 0.8766 5 C(13) Bbb 0.0012 0.164 0.059 0.055 0.8764 0.1393 0.4610 Bcc 0.0082 1.106 0.395 0.369 -0.0843 0.9869 -0.1379 Baa -0.0096 -1.295 -0.462 -0.432 -0.1022 -0.3683 0.9241 6 C(13) Bbb 0.0005 0.062 0.022 0.021 0.7093 0.6244 0.3273 Bcc 0.0092 1.233 0.440 0.411 0.6975 -0.6888 -0.1974 Baa -0.0071 -3.764 -1.343 -1.256 0.2594 -0.5419 0.7994 7 H(1) Bbb -0.0031 -1.655 -0.591 -0.552 0.8463 0.5263 0.0821 Bcc 0.0102 5.419 1.934 1.808 -0.4652 0.6553 0.5951 Baa -0.0036 -0.483 -0.172 -0.161 0.1068 0.0751 0.9914 8 C(13) Bbb -0.0012 -0.167 -0.060 -0.056 0.8115 0.5696 -0.1306 Bcc 0.0048 0.650 0.232 0.217 -0.5745 0.8185 -0.0001 Baa -0.0018 -0.976 -0.348 -0.326 -0.0739 -0.0846 0.9937 9 H(1) Bbb -0.0015 -0.794 -0.283 -0.265 0.7852 0.6093 0.1103 Bcc 0.0033 1.770 0.632 0.590 -0.6148 0.7884 0.0214 Baa -0.0031 -1.673 -0.597 -0.558 -0.1535 0.3808 0.9118 10 H(1) Bbb -0.0022 -1.173 -0.419 -0.391 0.7776 0.6159 -0.1263 Bcc 0.0053 2.846 1.016 0.949 -0.6097 0.6897 -0.3907 Baa -0.0030 -0.409 -0.146 -0.136 0.4403 0.8952 -0.0692 11 C(13) Bbb -0.0026 -0.342 -0.122 -0.114 0.2076 -0.0266 0.9778 Bcc 0.0056 0.751 0.268 0.251 0.8735 -0.4449 -0.1976 Baa -0.0032 -1.729 -0.617 -0.577 -0.0205 0.0944 0.9953 12 H(1) Bbb -0.0026 -1.394 -0.497 -0.465 0.1687 0.9816 -0.0896 Bcc 0.0059 3.123 1.114 1.042 0.9855 -0.1661 0.0360 Baa -0.0012 -0.616 -0.220 -0.205 0.4363 0.8996 0.0183 13 H(1) Bbb -0.0011 -0.569 -0.203 -0.190 -0.0765 0.0168 0.9969 Bcc 0.0022 1.185 0.423 0.395 0.8966 -0.4363 0.0762 Baa -0.0018 -0.934 -0.333 -0.311 0.3408 0.9108 -0.2329 14 H(1) Bbb -0.0016 -0.854 -0.305 -0.285 0.3841 0.0912 0.9188 Bcc 0.0034 1.788 0.638 0.596 0.8581 -0.4026 -0.3188 Baa -0.0047 -0.625 -0.223 -0.208 -0.0376 -0.1414 0.9892 15 C(13) Bbb -0.0002 -0.023 -0.008 -0.008 0.9757 0.2085 0.0669 Bcc 0.0048 0.648 0.231 0.216 -0.2157 0.9677 0.1302 Baa -0.0030 -1.601 -0.571 -0.534 0.2234 -0.4402 0.8696 16 H(1) Bbb -0.0021 -1.116 -0.398 -0.372 0.9200 0.3899 -0.0390 Bcc 0.0051 2.717 0.970 0.906 -0.3220 0.8088 0.4921 Baa -0.0019 -1.025 -0.366 -0.342 0.0095 -0.0310 0.9995 17 H(1) Bbb -0.0014 -0.772 -0.276 -0.258 0.9425 0.3341 0.0014 Bcc 0.0034 1.798 0.642 0.600 -0.3340 0.9420 0.0324 Baa -0.0034 -1.805 -0.644 -0.602 0.2263 -0.1558 0.9615 18 H(1) Bbb -0.0025 -1.318 -0.470 -0.440 0.9738 0.0605 -0.2194 Bcc 0.0059 3.123 1.114 1.042 -0.0240 0.9859 0.1654 Baa -0.4295 31.078 11.089 10.366 -0.0873 0.6883 0.7202 19 O(17) Bbb -0.3625 26.231 9.360 8.750 0.7431 -0.4365 0.5073 Bcc 0.7920 -57.309 -20.449 -19.116 0.6635 0.5794 -0.4733 Baa -0.8796 63.645 22.710 21.230 -0.4839 0.8569 0.1775 20 O(17) Bbb -0.8711 63.033 22.492 21.026 0.4727 0.0852 0.8771 Bcc 1.7507 -126.678 -45.202 -42.255 0.7365 0.5083 -0.4463 Baa -0.1112 -59.342 -21.175 -19.794 0.0559 0.0581 0.9967 21 H(1) Bbb -0.0976 -52.083 -18.584 -17.373 -0.4946 0.8688 -0.0229 Bcc 0.2088 111.425 39.759 37.167 0.8673 0.4917 -0.0773 Baa -0.4204 30.422 10.855 10.148 0.5146 -0.4509 0.7293 22 O(17) Bbb -0.3560 25.762 9.193 8.593 0.0042 0.8519 0.5237 Bcc 0.7765 -56.184 -20.048 -18.741 0.8574 0.2664 -0.4403 Baa -0.9097 65.827 23.489 21.957 -0.4354 0.8962 -0.0849 23 O(17) Bbb -0.8997 65.105 23.231 21.717 0.3326 0.2478 0.9099 Bcc 1.8095 -130.931 -46.720 -43.674 0.8365 0.3679 -0.4060 --------------------------------------------------------------------------------- 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 ----2684.8430 -3.4301 -0.0006 0.0003 0.0010 4.1898 Low frequencies --- 11.8130 82.1944 87.9076 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 28.6983327 12.6340647 3.7529273 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 -- -2684.8430 82.1766 87.8929 Red. masses -- 1.1313 2.2151 3.0695 Frc consts -- 4.8048 0.0088 0.0140 IR Inten -- 8330.3108 0.0617 0.0431 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.04 0.09 0.03 0.07 -0.05 0.00 2 1 0.00 0.00 -0.01 -0.05 0.11 0.08 0.01 -0.17 -0.10 3 1 0.01 0.00 -0.01 -0.04 0.13 -0.03 0.23 -0.08 0.04 4 1 0.00 -0.01 0.01 -0.04 0.10 0.04 0.02 0.07 0.04 5 6 0.01 -0.01 0.00 -0.01 -0.01 0.01 -0.01 -0.01 -0.02 6 6 0.00 0.02 0.00 -0.01 -0.02 -0.02 0.00 -0.03 -0.07 7 1 0.01 -0.01 -0.01 -0.08 0.04 -0.01 0.01 -0.08 -0.08 8 6 0.00 0.00 0.00 0.02 -0.07 -0.16 -0.02 -0.04 -0.03 9 1 0.01 -0.01 0.00 0.08 0.02 -0.44 0.07 0.02 -0.20 10 1 0.00 0.01 0.00 0.02 -0.35 -0.17 -0.13 -0.21 -0.04 11 6 0.00 0.00 0.00 -0.02 0.13 0.02 0.00 0.10 0.24 12 1 -0.01 0.00 0.00 -0.04 0.02 0.35 -0.04 0.02 0.49 13 1 0.00 0.00 0.00 0.01 0.02 -0.17 -0.02 0.01 0.20 14 1 0.00 0.00 0.00 -0.05 0.48 0.02 0.10 0.36 0.25 15 6 0.00 0.00 0.00 -0.02 -0.06 0.10 -0.08 0.02 -0.06 16 1 0.00 0.00 0.00 0.05 -0.15 0.10 -0.25 0.07 -0.09 17 1 0.00 0.01 0.00 -0.08 -0.06 0.20 0.01 0.03 -0.19 18 1 0.00 -0.01 0.00 -0.04 -0.01 0.07 -0.06 -0.02 0.08 19 8 -0.02 0.03 0.02 0.02 -0.01 -0.05 -0.05 0.02 0.08 20 8 -0.01 -0.05 -0.02 -0.01 0.01 -0.08 0.04 0.02 0.12 21 1 0.87 0.48 -0.06 0.03 -0.02 0.00 0.01 0.01 -0.01 22 8 0.02 -0.03 0.02 0.02 -0.06 0.05 0.03 0.00 -0.13 23 8 -0.05 0.01 -0.02 0.04 -0.01 0.09 0.00 -0.03 -0.15 4 5 6 A A A Frequencies -- 161.6348 182.5931 220.0509 Red. masses -- 3.5532 1.3802 1.1573 Frc consts -- 0.0547 0.0271 0.0330 IR Inten -- 0.3035 0.1581 0.2330 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.17 -0.02 -0.01 -0.03 0.00 0.00 0.02 -0.01 2 1 -0.05 -0.02 -0.08 0.12 0.15 0.07 0.07 0.11 0.03 3 1 0.39 0.17 -0.03 -0.25 -0.01 -0.02 -0.10 0.04 -0.05 4 1 -0.02 0.43 0.08 0.09 -0.25 -0.04 0.05 -0.08 -0.01 5 6 0.04 0.05 -0.06 0.00 0.02 0.02 0.00 0.00 -0.02 6 6 0.03 0.05 -0.09 -0.01 0.04 0.01 0.00 -0.01 -0.04 7 1 0.05 0.05 -0.09 -0.03 0.03 0.00 -0.02 -0.01 -0.04 8 6 -0.02 -0.02 -0.04 -0.03 -0.02 -0.03 -0.01 -0.02 -0.04 9 1 -0.09 -0.02 -0.05 -0.09 0.01 -0.10 0.02 -0.01 -0.05 10 1 -0.10 -0.04 -0.04 -0.02 -0.09 -0.03 -0.05 -0.03 -0.04 11 6 0.10 -0.17 0.08 0.02 -0.08 0.02 -0.01 0.03 0.03 12 1 0.22 -0.19 0.12 0.19 -0.16 0.25 -0.27 0.15 -0.31 13 1 -0.01 -0.31 0.15 -0.02 -0.29 -0.17 -0.03 0.32 0.43 14 1 0.20 -0.15 0.09 -0.07 0.16 0.01 0.27 -0.33 0.06 15 6 0.01 -0.01 0.04 0.09 0.03 0.00 -0.01 -0.02 0.01 16 1 -0.08 -0.07 0.00 0.48 -0.03 0.09 0.28 -0.11 0.07 17 1 0.05 0.03 0.03 -0.18 -0.09 0.25 -0.22 -0.11 0.21 18 1 0.01 -0.02 0.15 0.01 0.19 -0.35 -0.08 0.14 -0.22 19 8 0.03 0.01 -0.08 -0.03 -0.02 0.04 -0.01 0.01 0.00 20 8 -0.12 -0.11 0.04 -0.01 0.00 0.02 0.01 0.00 0.04 21 1 -0.13 -0.06 0.18 -0.02 0.00 -0.02 0.01 0.00 0.04 22 8 0.04 0.04 -0.06 0.01 0.05 -0.02 0.02 -0.02 -0.03 23 8 -0.17 0.02 0.13 -0.02 0.02 -0.04 0.00 0.00 0.03 7 8 9 A A A Frequencies -- 242.2465 253.6805 284.5479 Red. masses -- 2.0265 1.5118 2.0092 Frc consts -- 0.0701 0.0573 0.0959 IR Inten -- 1.2855 0.3563 0.6442 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 0.00 0.03 0.09 -0.02 0.03 0.15 0.04 0.00 2 1 0.42 0.30 0.06 -0.16 -0.40 -0.17 0.26 0.13 -0.04 3 1 -0.16 0.05 -0.05 0.58 -0.10 0.13 0.14 0.08 -0.06 4 1 0.32 -0.37 0.11 -0.10 0.41 0.12 0.20 -0.05 0.14 5 6 0.01 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 -0.04 6 6 -0.02 0.04 -0.03 -0.03 0.03 0.00 0.03 -0.05 0.00 7 1 -0.03 0.10 -0.01 -0.04 0.08 0.01 0.10 -0.03 0.01 8 6 -0.02 -0.01 -0.05 -0.05 -0.01 -0.02 0.03 0.03 0.10 9 1 -0.04 0.01 -0.10 -0.08 0.01 -0.06 0.04 -0.02 0.23 10 1 -0.04 -0.06 -0.06 -0.06 -0.05 -0.02 0.04 0.18 0.10 11 6 0.04 -0.06 0.05 -0.04 -0.02 0.00 0.00 0.04 -0.01 12 1 0.01 -0.03 -0.02 -0.07 0.00 -0.05 0.08 -0.01 0.13 13 1 -0.03 -0.04 0.22 -0.05 0.01 0.06 0.05 -0.05 -0.22 14 1 0.20 -0.15 0.07 0.00 -0.07 0.00 -0.18 0.19 -0.02 15 6 -0.03 0.01 -0.02 0.04 0.00 -0.01 -0.15 -0.01 -0.04 16 1 -0.29 0.08 -0.07 0.25 -0.02 0.04 0.12 -0.10 0.02 17 1 0.14 0.08 -0.19 -0.09 -0.06 0.12 -0.43 -0.20 0.12 18 1 0.02 -0.09 0.20 0.00 0.08 -0.19 -0.28 0.28 -0.24 19 8 -0.08 -0.07 0.04 -0.03 -0.05 0.03 0.05 0.05 -0.03 20 8 -0.02 0.05 -0.12 0.03 0.03 -0.06 -0.02 0.01 -0.02 21 1 0.01 0.00 -0.11 0.02 0.01 -0.11 -0.04 0.02 0.02 22 8 -0.06 -0.01 0.06 -0.06 0.01 0.05 -0.07 -0.06 0.03 23 8 0.03 0.04 0.02 0.04 0.04 -0.01 -0.02 -0.05 0.00 10 11 12 A A A Frequencies -- 305.2477 316.2647 340.3720 Red. masses -- 3.7384 3.2756 4.8252 Frc consts -- 0.2052 0.1930 0.3294 IR Inten -- 2.2492 0.4202 3.4147 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.06 0.06 -0.07 -0.15 -0.03 0.02 0.20 -0.07 2 1 -0.16 -0.03 0.09 -0.14 -0.25 -0.08 0.08 0.37 0.10 3 1 0.06 0.07 0.06 -0.07 -0.23 0.09 -0.09 0.33 -0.27 4 1 -0.12 0.21 0.04 -0.10 -0.12 -0.17 0.07 0.12 0.00 5 6 0.02 0.04 0.08 0.02 -0.03 0.00 0.03 -0.01 -0.10 6 6 0.06 -0.02 0.11 0.00 0.05 0.00 -0.04 0.00 -0.02 7 1 0.02 0.03 0.11 -0.07 0.10 0.00 0.02 0.14 0.02 8 6 0.14 -0.07 -0.07 0.07 0.08 -0.09 -0.08 -0.04 -0.03 9 1 0.12 0.00 -0.29 0.01 0.10 -0.16 -0.09 -0.02 -0.08 10 1 0.22 -0.31 -0.08 0.07 -0.01 -0.09 -0.08 -0.09 -0.03 11 6 0.14 -0.01 -0.02 0.19 -0.04 0.01 -0.08 -0.05 0.00 12 1 0.01 0.04 -0.15 0.27 -0.03 -0.02 -0.09 -0.05 0.02 13 1 0.13 0.12 0.15 0.07 -0.13 0.15 -0.08 -0.05 0.00 14 1 0.28 -0.14 -0.01 0.34 -0.09 0.02 -0.08 -0.03 0.00 15 6 0.02 0.16 -0.08 -0.13 -0.10 0.11 0.14 -0.06 -0.02 16 1 0.07 0.34 -0.03 -0.14 -0.28 0.07 0.02 -0.07 -0.05 17 1 -0.01 0.08 -0.17 -0.21 -0.14 0.19 0.32 0.10 -0.04 18 1 0.01 0.17 -0.21 -0.19 0.03 0.21 0.24 -0.27 0.10 19 8 0.00 0.03 0.04 0.09 0.05 -0.02 0.05 0.07 -0.02 20 8 -0.14 0.03 -0.03 0.07 0.02 0.03 0.17 -0.03 0.20 21 1 -0.10 -0.02 0.03 -0.04 0.10 -0.07 -0.01 0.09 -0.07 22 8 -0.08 -0.03 0.09 -0.16 0.05 0.04 -0.26 -0.07 0.12 23 8 -0.06 -0.19 -0.13 -0.04 0.08 -0.05 0.02 -0.03 -0.11 13 14 15 A A A Frequencies -- 368.4377 401.3823 447.7007 Red. masses -- 3.7300 3.3589 3.9751 Frc consts -- 0.2983 0.3188 0.4694 IR Inten -- 3.3678 3.4624 0.4363 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 -0.13 0.06 0.06 -0.09 -0.09 -0.03 0.00 0.17 2 1 0.24 -0.08 -0.09 0.09 -0.17 -0.27 -0.06 0.03 0.27 3 1 0.01 -0.21 0.19 0.11 -0.20 0.07 -0.01 0.07 0.05 4 1 0.19 -0.31 0.06 0.07 -0.11 -0.09 -0.05 0.05 0.22 5 6 0.05 0.04 0.07 -0.04 0.07 -0.07 -0.01 -0.11 0.12 6 6 -0.01 0.00 0.07 0.01 -0.04 -0.06 -0.08 -0.14 -0.11 7 1 -0.02 -0.04 0.06 0.06 -0.03 -0.06 -0.23 -0.26 -0.15 8 6 -0.09 -0.14 -0.02 0.03 0.01 0.02 -0.01 0.05 -0.04 9 1 -0.14 -0.06 -0.26 0.10 -0.03 0.14 0.07 -0.01 0.15 10 1 -0.04 -0.37 -0.03 -0.01 0.14 0.02 -0.08 0.23 -0.04 11 6 -0.18 -0.03 0.00 0.03 0.01 0.00 0.05 -0.01 0.02 12 1 -0.36 -0.01 -0.07 0.07 -0.01 0.04 0.13 -0.03 0.07 13 1 -0.10 0.14 0.03 0.03 -0.03 -0.04 -0.03 -0.12 0.05 14 1 -0.18 -0.08 0.00 0.00 0.04 0.00 0.12 0.03 0.02 15 6 0.03 0.05 0.07 0.14 -0.05 0.13 0.09 0.02 -0.08 16 1 -0.08 0.06 0.04 0.20 -0.28 0.10 0.18 0.30 -0.01 17 1 0.08 0.06 0.00 0.26 0.20 0.38 0.15 0.01 -0.20 18 1 0.04 0.03 0.17 0.24 -0.27 0.19 0.14 -0.11 -0.31 19 8 0.23 0.13 -0.09 -0.10 0.15 0.00 0.13 0.07 0.04 20 8 -0.04 0.00 -0.04 -0.13 0.17 0.01 0.01 0.09 -0.05 21 1 -0.08 0.07 0.07 -0.01 0.08 0.11 -0.04 0.15 -0.02 22 8 0.00 0.07 -0.02 -0.02 -0.11 -0.01 -0.11 -0.14 -0.15 23 8 -0.09 0.00 -0.04 0.01 -0.09 0.01 -0.05 0.10 0.10 16 17 18 A A A Frequencies -- 530.4856 548.4923 610.8236 Red. masses -- 3.6950 3.1915 4.2804 Frc consts -- 0.6127 0.5657 0.9409 IR Inten -- 8.5164 2.4390 3.6741 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.08 -0.03 0.00 -0.08 0.00 -0.01 -0.01 2 1 0.10 -0.04 -0.10 -0.26 -0.11 0.13 0.12 -0.06 -0.30 3 1 0.02 -0.11 0.21 -0.24 -0.06 0.01 0.01 -0.16 0.23 4 1 0.05 -0.13 0.15 -0.10 0.07 -0.53 0.07 -0.16 0.01 5 6 -0.08 0.06 0.04 0.21 0.08 0.01 -0.10 0.15 0.00 6 6 -0.11 0.07 -0.04 0.09 0.04 -0.15 0.01 -0.08 -0.03 7 1 -0.29 0.16 -0.04 0.09 0.09 -0.14 0.12 -0.20 -0.05 8 6 -0.13 0.20 -0.10 -0.06 0.01 -0.02 0.11 -0.12 0.06 9 1 -0.10 0.13 0.13 -0.08 -0.03 0.13 0.16 -0.12 0.05 10 1 -0.20 0.41 -0.10 -0.21 0.19 -0.02 0.14 -0.12 0.06 11 6 0.01 0.01 0.01 -0.09 -0.02 0.01 0.05 0.00 -0.01 12 1 0.24 -0.01 0.06 -0.11 -0.03 0.04 -0.07 0.00 0.00 13 1 -0.19 -0.23 0.16 -0.07 0.00 -0.03 0.16 0.12 -0.09 14 1 0.21 0.01 0.03 -0.12 0.03 0.01 -0.04 0.04 -0.02 15 6 -0.01 0.12 0.05 -0.01 0.11 0.07 -0.01 0.27 0.14 16 1 0.01 0.19 0.07 -0.11 0.03 0.03 0.04 0.27 0.16 17 1 0.00 0.11 0.03 -0.12 -0.02 0.02 0.01 0.32 0.19 18 1 0.00 0.09 -0.01 -0.10 0.33 0.21 0.01 0.21 0.08 19 8 0.04 0.01 -0.12 0.08 -0.08 0.16 -0.09 -0.07 -0.10 20 8 0.04 -0.10 0.02 -0.02 0.01 -0.05 0.14 -0.12 0.01 21 1 0.08 -0.09 0.06 -0.03 -0.01 0.02 0.02 -0.01 -0.19 22 8 0.07 -0.08 0.06 -0.05 -0.09 -0.01 -0.12 -0.08 -0.08 23 8 0.09 -0.19 -0.03 0.00 -0.05 0.02 -0.03 0.10 0.04 19 20 21 A A A Frequencies -- 690.1281 764.9916 793.7198 Red. masses -- 13.3390 1.5768 2.8957 Frc consts -- 3.7431 0.5437 1.0748 IR Inten -- 3.1974 0.4617 2.6864 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.04 -0.02 -0.01 0.08 -0.02 -0.04 0.22 2 1 0.04 0.03 -0.08 -0.03 -0.03 0.07 -0.12 -0.09 0.31 3 1 0.06 0.03 -0.07 -0.03 -0.04 0.11 -0.14 -0.08 0.30 4 1 0.01 0.01 0.06 -0.02 -0.02 0.05 -0.03 -0.05 0.03 5 6 -0.08 0.01 -0.03 0.00 0.01 0.00 0.09 0.00 -0.01 6 6 0.00 0.05 0.07 0.05 0.01 -0.08 0.13 0.11 -0.11 7 1 0.03 0.01 0.06 -0.04 0.17 -0.05 0.28 0.11 -0.10 8 6 -0.02 0.04 0.02 0.04 -0.11 -0.07 0.01 0.03 0.06 9 1 -0.04 0.11 -0.18 -0.04 -0.29 0.49 -0.01 0.15 -0.29 10 1 0.03 -0.16 0.01 0.01 0.47 -0.04 -0.17 -0.29 0.04 11 6 0.00 0.01 0.00 0.00 -0.03 -0.01 -0.02 0.00 0.03 12 1 0.11 0.03 -0.07 -0.36 -0.10 0.23 0.09 0.06 -0.18 13 1 -0.03 -0.05 0.00 0.09 0.18 0.05 0.08 0.02 -0.16 14 1 -0.02 -0.08 0.00 0.16 0.28 0.00 -0.32 -0.19 0.00 15 6 -0.01 -0.02 -0.02 0.00 -0.03 -0.02 0.02 -0.05 -0.03 16 1 0.00 -0.08 -0.02 0.01 -0.02 -0.01 -0.05 -0.05 -0.05 17 1 0.02 0.05 0.06 0.01 -0.03 -0.03 -0.04 -0.17 -0.13 18 1 0.02 -0.10 0.00 0.01 -0.04 -0.03 -0.03 0.06 0.00 19 8 -0.05 -0.05 0.07 -0.03 0.01 -0.03 -0.13 0.05 -0.13 20 8 0.52 0.28 -0.17 0.02 0.01 0.00 0.03 0.01 0.03 21 1 0.02 -0.06 -0.13 -0.01 -0.01 0.00 0.00 -0.02 0.02 22 8 0.10 0.06 -0.03 0.00 0.07 0.07 -0.03 -0.04 -0.02 23 8 -0.50 -0.35 0.17 -0.03 -0.01 -0.02 0.01 -0.02 0.01 22 23 24 A A A Frequencies -- 860.9777 942.3581 955.6231 Red. masses -- 2.5813 1.9917 1.4754 Frc consts -- 1.1274 1.0421 0.7939 IR Inten -- 9.2374 10.6843 1.6135 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.02 -0.07 -0.03 0.06 0.06 -0.01 -0.09 0.05 2 1 -0.07 -0.01 0.16 0.04 -0.03 -0.21 -0.05 0.06 0.39 3 1 0.00 0.07 -0.21 -0.04 -0.13 0.35 0.06 0.15 -0.32 4 1 -0.01 0.10 -0.21 0.03 -0.10 0.00 -0.09 0.13 0.25 5 6 0.17 -0.11 0.08 0.00 0.12 -0.03 0.01 -0.03 -0.07 6 6 -0.06 -0.02 0.13 0.01 0.09 0.12 0.05 -0.04 0.02 7 1 -0.17 -0.14 0.10 0.22 -0.12 0.10 0.17 -0.06 0.03 8 6 -0.01 0.01 -0.04 -0.01 0.03 0.00 0.02 0.03 -0.03 9 1 -0.12 -0.03 0.10 -0.30 0.03 -0.01 0.07 0.03 -0.01 10 1 0.18 0.13 -0.02 0.36 0.03 0.02 0.15 0.05 -0.02 11 6 -0.02 -0.01 -0.03 -0.02 -0.02 -0.05 -0.07 0.00 -0.02 12 1 -0.08 -0.06 0.14 -0.18 -0.10 0.21 0.04 -0.04 0.08 13 1 -0.11 -0.04 0.15 -0.12 0.01 0.20 -0.23 -0.16 0.14 14 1 0.23 0.13 0.00 0.33 0.22 -0.02 0.14 0.00 0.00 15 6 0.07 0.03 0.07 0.02 -0.07 -0.09 -0.01 0.10 -0.04 16 1 -0.16 0.18 0.04 -0.05 -0.29 -0.15 0.03 -0.34 -0.11 17 1 -0.12 -0.33 -0.24 -0.04 -0.08 0.00 -0.02 0.30 0.34 18 1 -0.10 0.43 0.18 -0.01 -0.01 0.08 0.03 0.03 0.23 19 8 -0.14 0.05 -0.12 0.02 -0.02 0.03 -0.01 0.00 0.00 20 8 0.02 0.03 0.03 0.00 -0.01 0.00 0.00 -0.01 0.00 21 1 -0.01 -0.02 -0.03 -0.01 0.02 -0.01 -0.01 -0.01 -0.02 22 8 0.00 -0.02 -0.05 -0.03 -0.09 -0.09 0.00 0.01 0.00 23 8 -0.01 0.00 0.01 0.02 0.00 0.02 -0.01 0.01 0.00 25 26 27 A A A Frequencies -- 961.5359 989.6071 1030.4512 Red. masses -- 1.7693 1.9725 1.3614 Frc consts -- 0.9638 1.1381 0.8517 IR Inten -- 20.6625 4.9298 0.4672 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.06 0.00 -0.04 -0.04 -0.07 -0.11 0.00 -0.02 2 1 -0.01 0.07 0.21 0.09 0.09 -0.08 0.21 0.14 -0.35 3 1 0.07 0.12 -0.27 0.15 0.08 -0.26 0.23 0.01 -0.04 4 1 -0.05 0.09 0.19 -0.03 0.00 0.25 -0.01 -0.12 0.52 5 6 0.00 -0.02 -0.02 -0.04 -0.10 0.04 0.00 0.00 0.00 6 6 -0.10 0.13 0.02 0.14 0.13 0.00 0.03 0.00 -0.03 7 1 -0.21 0.13 0.00 0.21 0.07 -0.01 -0.11 0.02 -0.04 8 6 -0.04 -0.05 0.05 0.04 0.07 -0.01 0.06 0.01 -0.03 9 1 -0.28 -0.05 0.03 -0.27 0.10 -0.09 0.15 0.00 0.01 10 1 -0.14 -0.07 0.05 0.14 0.02 -0.01 -0.02 0.05 -0.03 11 6 0.14 -0.01 0.00 -0.05 -0.07 0.00 -0.04 -0.02 0.04 12 1 -0.20 0.02 -0.05 -0.30 -0.10 0.12 0.02 0.01 -0.04 13 1 0.44 0.36 -0.20 0.03 0.11 0.05 -0.03 -0.05 -0.03 14 1 -0.14 0.11 -0.02 -0.01 0.11 0.01 -0.15 -0.10 0.03 15 6 0.02 0.04 -0.02 -0.07 0.01 0.09 0.09 0.00 0.00 16 1 -0.05 -0.22 -0.09 0.13 0.42 0.21 -0.18 -0.10 -0.09 17 1 -0.05 0.06 0.14 0.12 0.09 -0.07 -0.13 -0.27 -0.11 18 1 0.00 0.11 0.20 0.05 -0.26 -0.28 -0.08 0.38 0.22 19 8 0.02 0.00 0.01 0.00 0.01 0.00 0.01 -0.02 0.02 20 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.02 0.00 21 1 -0.01 0.00 0.07 -0.03 -0.01 0.10 0.01 0.02 0.13 22 8 0.00 -0.05 -0.05 -0.02 -0.04 -0.04 -0.01 0.00 0.01 23 8 0.02 -0.02 0.01 0.01 0.00 0.01 0.00 0.00 -0.01 28 29 30 A A A Frequencies -- 1048.0903 1068.0823 1123.9524 Red. masses -- 1.1392 2.1258 2.1347 Frc consts -- 0.7373 1.4288 1.5889 IR Inten -- 62.5128 2.6272 16.3794 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 0.04 0.02 0.00 0.01 -0.05 0.00 2 1 0.02 0.02 -0.03 -0.06 -0.05 0.05 -0.02 0.03 0.18 3 1 0.03 0.02 -0.05 -0.08 -0.02 0.06 0.00 0.06 -0.17 4 1 -0.01 -0.01 0.08 0.01 0.04 -0.22 -0.05 0.09 0.07 5 6 -0.01 0.00 0.00 0.01 0.01 0.04 -0.04 0.03 -0.04 6 6 0.03 -0.01 -0.01 -0.08 0.09 0.04 -0.07 0.17 -0.03 7 1 0.07 -0.01 -0.01 -0.48 0.21 0.02 0.08 0.33 0.01 8 6 -0.02 0.01 0.00 0.20 0.04 -0.05 0.03 -0.14 0.06 9 1 -0.08 0.01 -0.02 0.38 0.01 0.04 0.31 -0.17 0.14 10 1 -0.05 0.00 -0.01 0.20 0.11 -0.05 0.21 -0.03 0.08 11 6 0.01 0.00 0.00 -0.10 -0.09 0.10 -0.04 0.09 -0.04 12 1 -0.03 0.00 0.00 -0.17 -0.05 -0.03 0.38 0.06 0.01 13 1 0.04 0.04 -0.01 0.01 -0.01 -0.07 -0.29 -0.26 0.11 14 1 0.00 0.02 0.00 -0.36 -0.17 0.08 0.25 -0.10 -0.01 15 6 0.02 0.00 0.01 -0.04 -0.01 -0.05 0.00 -0.04 0.05 16 1 -0.03 0.01 0.00 0.06 -0.16 -0.05 -0.04 0.22 0.09 17 1 -0.02 -0.06 -0.04 0.02 0.14 0.12 0.02 -0.14 -0.16 18 1 -0.01 0.06 0.02 0.02 -0.13 -0.01 -0.04 0.04 -0.12 19 8 0.02 0.00 -0.01 0.00 0.02 0.00 0.05 -0.04 -0.01 20 8 -0.04 0.02 0.05 0.00 -0.02 0.00 -0.02 0.04 0.03 21 1 -0.01 0.01 -0.97 -0.05 -0.02 -0.25 -0.05 0.03 -0.08 22 8 0.01 0.02 0.00 0.00 -0.03 -0.04 0.03 -0.08 -0.01 23 8 0.01 -0.03 0.04 0.01 -0.01 0.01 -0.03 0.03 -0.02 31 32 33 A A A Frequencies -- 1135.0156 1135.7257 1170.0187 Red. masses -- 4.1963 5.2056 2.9288 Frc consts -- 3.1851 3.9561 2.3622 IR Inten -- 13.3407 6.3774 27.5937 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.01 -0.03 -0.02 0.04 0.00 0.04 -0.03 0.02 2 1 0.10 0.07 -0.20 0.05 0.00 -0.18 -0.08 -0.04 0.19 3 1 0.14 -0.02 0.01 0.04 -0.05 0.14 -0.10 0.03 -0.07 4 1 0.02 -0.09 0.19 0.05 -0.10 0.01 -0.03 0.09 -0.11 5 6 0.10 -0.03 0.07 0.07 -0.03 0.03 -0.11 0.03 -0.06 6 6 0.06 0.07 0.04 0.08 0.00 0.12 -0.09 -0.05 -0.11 7 1 -0.02 0.07 0.04 -0.05 -0.01 0.11 0.16 -0.03 -0.08 8 6 -0.06 -0.10 -0.02 -0.06 0.02 -0.10 0.05 0.11 0.07 9 1 0.05 -0.15 0.15 -0.17 -0.03 0.08 -0.01 0.20 -0.22 10 1 -0.20 0.10 -0.01 -0.36 0.21 -0.10 0.27 -0.19 0.07 11 6 0.01 0.09 -0.01 0.03 0.02 0.05 -0.01 -0.09 -0.02 12 1 0.32 0.11 -0.09 0.03 0.08 -0.14 -0.33 -0.14 0.14 13 1 -0.12 -0.16 -0.02 0.13 0.04 -0.14 0.08 0.16 0.08 14 1 0.07 -0.11 -0.01 -0.22 -0.09 0.03 0.04 0.18 -0.02 15 6 -0.03 -0.01 -0.03 -0.05 0.03 -0.04 0.08 -0.03 0.04 16 1 0.09 -0.11 -0.01 0.10 -0.14 -0.03 -0.17 0.11 0.00 17 1 0.03 0.07 0.05 0.03 0.22 0.17 -0.06 -0.28 -0.17 18 1 0.05 -0.18 -0.02 0.05 -0.18 0.03 -0.06 0.28 0.03 19 8 -0.10 0.26 0.14 0.01 -0.09 -0.07 0.00 0.10 0.08 20 8 0.07 -0.22 -0.14 -0.01 0.09 0.06 0.03 -0.08 -0.06 21 1 -0.39 -0.25 -0.31 -0.31 -0.08 -0.18 -0.22 -0.11 -0.11 22 8 0.01 -0.04 -0.02 0.18 -0.26 0.13 0.10 -0.07 0.11 23 8 0.00 0.02 0.00 -0.17 0.21 -0.15 -0.07 0.07 -0.07 34 35 36 A A A Frequencies -- 1199.7534 1246.6689 1283.6627 Red. masses -- 2.2428 2.5917 2.8151 Frc consts -- 1.9021 2.3732 2.7331 IR Inten -- 14.2472 5.7183 6.4394 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.07 -0.01 0.02 -0.08 -0.07 -0.08 -0.06 0.03 2 1 0.08 0.00 -0.33 0.07 0.12 0.14 0.10 0.18 0.15 3 1 0.10 -0.07 0.20 0.07 0.13 -0.39 0.18 -0.03 -0.01 4 1 0.07 -0.19 0.05 -0.09 0.19 0.04 -0.06 0.00 0.43 5 6 0.12 -0.14 0.05 -0.01 0.22 0.23 0.23 0.17 -0.17 6 6 -0.07 0.03 -0.13 0.08 0.00 -0.06 -0.10 -0.08 0.05 7 1 -0.29 0.08 -0.14 -0.45 -0.38 -0.18 -0.23 0.00 0.05 8 6 0.01 0.00 0.15 0.01 0.00 0.06 -0.02 0.04 0.01 9 1 0.08 0.09 -0.15 -0.10 0.05 -0.09 0.25 0.06 -0.03 10 1 0.16 -0.29 0.15 -0.10 -0.09 0.05 -0.08 -0.08 0.00 11 6 -0.01 -0.01 -0.09 -0.01 0.01 -0.04 0.02 -0.04 -0.01 12 1 -0.06 -0.10 0.19 0.00 -0.03 0.07 -0.14 -0.06 0.04 13 1 -0.11 0.02 0.18 -0.08 -0.01 0.08 0.07 0.08 0.03 14 1 0.31 0.18 -0.06 0.12 0.05 -0.02 -0.01 0.10 -0.02 15 6 -0.04 0.06 -0.04 -0.02 -0.06 -0.06 -0.09 -0.06 0.07 16 1 0.12 -0.14 -0.03 0.01 -0.25 -0.09 0.19 0.25 0.18 17 1 0.02 0.25 0.21 -0.03 -0.09 -0.07 0.25 0.11 -0.21 18 1 0.03 -0.09 0.11 0.05 -0.22 -0.09 -0.04 -0.15 -0.31 19 8 0.00 -0.01 -0.02 -0.02 -0.02 -0.05 -0.02 -0.01 0.01 20 8 -0.01 0.03 0.02 0.01 -0.01 0.01 0.00 0.00 0.00 21 1 -0.03 -0.03 -0.08 0.01 0.01 0.03 -0.01 -0.02 -0.04 22 8 0.03 0.01 0.04 -0.01 -0.01 0.04 0.01 0.01 0.00 23 8 -0.01 -0.01 -0.01 -0.01 0.01 -0.01 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1308.6348 1336.3151 1379.4264 Red. masses -- 1.3981 1.2072 1.2976 Frc consts -- 1.4107 1.2701 1.4548 IR Inten -- 0.6490 1.0202 11.1824 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 0.00 0.00 0.00 -0.01 -0.02 -0.03 0.02 2 1 0.08 0.07 -0.06 0.03 0.01 -0.05 0.15 0.07 -0.14 3 1 0.09 0.01 -0.04 0.02 0.03 -0.06 0.10 0.09 -0.17 4 1 -0.03 0.01 0.00 0.00 0.01 -0.03 -0.06 0.05 -0.15 5 6 0.06 0.01 0.04 -0.01 0.00 0.07 0.02 0.04 0.08 6 6 -0.10 0.04 -0.06 -0.03 0.04 0.03 -0.01 -0.10 -0.02 7 1 0.43 -0.48 -0.12 0.46 -0.08 0.05 0.21 0.80 0.18 8 6 -0.03 -0.02 -0.05 -0.05 0.02 -0.01 -0.05 0.02 0.00 9 1 -0.08 -0.06 0.06 0.75 0.02 -0.01 -0.03 0.02 0.00 10 1 0.61 0.10 -0.02 -0.32 0.02 -0.03 0.31 -0.04 0.01 11 6 0.01 0.01 0.07 0.01 -0.06 -0.03 0.02 0.00 0.02 12 1 0.06 0.08 -0.15 -0.12 -0.07 0.03 -0.03 0.02 -0.05 13 1 0.10 0.00 -0.15 0.08 0.12 0.04 0.04 0.01 -0.03 14 1 -0.14 -0.10 0.05 0.06 0.17 -0.03 -0.05 0.01 0.01 15 6 -0.02 0.00 -0.01 0.00 -0.01 -0.02 0.00 0.00 -0.02 16 1 0.06 -0.03 0.01 0.01 -0.03 -0.02 0.05 -0.08 -0.02 17 1 0.02 0.04 0.00 0.01 0.03 0.05 -0.04 -0.04 -0.03 18 1 0.02 -0.08 -0.01 -0.03 0.04 0.04 0.03 -0.09 0.04 19 8 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 -0.01 20 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.02 -0.02 -0.01 -0.02 0.00 0.01 0.03 0.00 0.02 22 8 0.01 0.02 0.04 -0.01 0.00 -0.01 0.00 -0.01 -0.03 23 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 40 41 42 A A A Frequencies -- 1407.8491 1416.8357 1425.3394 Red. masses -- 1.4995 1.3633 1.2826 Frc consts -- 1.7511 1.6124 1.5353 IR Inten -- 4.3162 18.4188 3.3552 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 -0.03 0.01 0.01 -0.10 0.00 0.00 -0.02 2 1 -0.09 -0.01 0.14 -0.15 0.09 0.33 -0.04 0.01 0.07 3 1 -0.08 -0.10 0.14 -0.03 -0.22 0.27 0.01 -0.04 0.05 4 1 0.02 0.02 0.12 0.04 0.01 0.33 0.02 -0.02 0.08 5 6 -0.03 -0.01 -0.02 0.00 0.03 0.07 0.01 0.01 0.01 6 6 0.12 0.01 0.01 -0.03 -0.02 -0.02 -0.03 -0.02 0.00 7 1 -0.44 0.02 -0.05 0.20 0.16 0.04 0.11 0.07 0.03 8 6 -0.15 0.00 0.00 0.03 0.00 0.00 0.06 0.01 0.00 9 1 0.38 0.01 -0.01 -0.17 -0.01 0.02 -0.16 0.01 -0.01 10 1 0.57 0.02 0.03 -0.04 -0.02 0.00 -0.16 0.00 -0.01 11 6 0.00 -0.04 0.03 0.01 0.02 0.00 -0.13 -0.05 0.03 12 1 0.12 0.04 -0.18 -0.08 0.00 0.05 0.52 0.02 -0.19 13 1 0.16 0.16 -0.08 -0.06 -0.09 0.02 0.27 0.38 -0.26 14 1 0.06 0.19 0.03 -0.06 -0.09 -0.01 0.49 0.21 0.07 15 6 0.01 -0.03 -0.01 0.00 -0.09 -0.07 0.00 0.01 0.00 16 1 -0.05 0.11 0.00 0.06 0.39 0.05 0.03 -0.02 0.00 17 1 0.05 0.08 0.10 0.08 0.23 0.33 -0.03 -0.03 -0.02 18 1 -0.06 0.14 0.02 -0.12 0.23 0.27 0.02 -0.05 0.02 19 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.01 0.02 -0.02 0.02 -0.01 0.00 0.01 0.00 0.01 22 8 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1433.2529 1482.8692 1489.4133 Red. masses -- 1.2421 1.0639 1.0534 Frc consts -- 1.5033 1.3784 1.3768 IR Inten -- 18.3124 0.4864 0.6249 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 0.09 -0.02 -0.02 0.00 0.03 0.00 0.00 2 1 0.22 -0.02 -0.34 0.19 0.25 0.08 -0.06 -0.19 -0.18 3 1 0.05 0.22 -0.29 0.11 -0.12 0.16 -0.38 0.05 -0.06 4 1 -0.09 0.06 -0.36 -0.09 0.15 -0.12 -0.02 0.14 0.23 5 6 0.00 0.01 -0.02 0.01 -0.01 -0.01 0.00 0.00 0.00 6 6 0.01 0.01 0.01 -0.01 -0.01 0.01 0.00 -0.01 0.00 7 1 -0.11 -0.11 -0.03 -0.01 0.01 0.01 0.01 0.03 0.01 8 6 0.01 -0.01 0.00 0.00 -0.05 0.03 -0.01 -0.03 0.02 9 1 -0.07 0.01 -0.04 0.04 0.14 -0.47 0.01 0.11 -0.37 10 1 -0.06 0.04 0.00 -0.02 0.50 0.04 0.02 0.39 0.03 11 6 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 12 1 0.09 0.00 -0.01 -0.01 -0.03 0.09 -0.04 -0.02 0.07 13 1 0.03 0.05 -0.04 0.03 0.03 -0.03 0.03 -0.01 -0.08 14 1 0.08 0.01 0.01 0.03 -0.10 0.00 0.05 -0.11 0.01 15 6 0.00 -0.09 -0.04 0.03 0.01 0.00 -0.03 0.00 0.00 16 1 0.02 0.38 0.06 -0.27 0.15 -0.05 0.41 -0.11 0.09 17 1 0.17 0.27 0.28 -0.23 -0.09 0.24 0.16 0.00 -0.30 18 1 -0.17 0.32 0.16 0.10 -0.19 -0.10 -0.06 0.09 0.25 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 1 0.00 -0.01 0.00 0.03 -0.06 -0.01 0.03 -0.05 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1495.8960 1501.4496 1505.0831 Red. masses -- 1.0529 1.0397 1.0453 Frc consts -- 1.3882 1.3810 1.3951 IR Inten -- 2.8001 85.8644 3.1811 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 0.00 0.00 0.00 0.00 0.00 0.01 0.00 2 1 0.31 0.24 -0.10 -0.02 -0.03 -0.02 -0.12 -0.12 0.00 3 1 -0.23 -0.13 0.18 -0.02 0.01 -0.02 0.02 0.06 -0.09 4 1 -0.21 0.45 -0.02 0.01 -0.01 0.02 0.07 -0.14 0.05 5 6 0.00 -0.02 -0.02 0.01 0.00 -0.01 0.01 0.01 0.00 6 6 0.01 0.01 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 7 1 -0.04 -0.06 -0.02 0.00 0.00 0.00 0.04 0.01 0.00 8 6 0.00 0.02 -0.01 0.00 0.00 0.00 0.01 -0.03 0.00 9 1 0.02 -0.06 0.20 -0.01 0.01 -0.05 -0.08 0.01 -0.12 10 1 -0.03 -0.22 -0.02 0.00 0.05 0.00 0.02 0.16 0.00 11 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.01 -0.03 -0.02 12 1 0.08 0.01 -0.06 0.03 0.00 -0.02 0.38 0.00 -0.09 13 1 -0.04 0.04 0.15 -0.01 0.02 0.06 -0.10 0.26 0.56 14 1 -0.11 0.13 -0.01 -0.05 0.04 0.00 -0.47 0.31 -0.05 15 6 -0.01 0.02 -0.02 0.00 0.00 -0.01 0.00 0.00 0.00 16 1 0.23 0.15 0.07 0.06 0.09 0.03 -0.01 0.03 0.00 17 1 -0.20 -0.18 -0.04 -0.09 -0.07 0.02 -0.02 0.00 0.03 18 1 0.09 -0.19 0.33 0.04 -0.09 0.12 0.01 -0.02 0.01 19 8 0.00 0.00 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.01 -0.02 -0.01 0.00 0.00 0.00 21 1 0.05 -0.09 -0.01 -0.47 0.84 0.01 0.06 -0.11 0.00 22 8 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.01 -0.02 0.01 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 1508.9371 1514.2621 1518.1577 Red. masses -- 1.0561 1.0545 1.0577 Frc consts -- 1.4168 1.4246 1.4363 IR Inten -- 17.4452 7.9989 11.0782 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.02 0.01 0.00 0.00 -0.03 0.01 0.01 2 1 -0.22 -0.32 -0.13 -0.05 -0.09 -0.05 -0.06 0.12 0.26 3 1 -0.15 0.17 -0.23 -0.07 0.04 -0.06 0.51 0.00 0.01 4 1 0.11 -0.18 0.18 0.02 -0.03 0.07 0.10 -0.32 -0.28 5 6 0.03 0.03 -0.02 0.01 0.01 0.00 -0.04 0.01 -0.02 6 6 -0.01 0.00 0.00 0.01 0.00 0.00 0.02 0.01 0.01 7 1 -0.03 -0.02 0.00 -0.01 -0.01 0.00 -0.06 -0.05 -0.01 8 6 0.00 0.01 0.00 -0.03 0.02 -0.02 -0.01 0.00 0.00 9 1 0.05 0.00 0.02 0.06 -0.03 0.12 0.05 0.02 -0.05 10 1 0.01 -0.03 0.01 0.09 -0.11 -0.02 0.01 0.06 0.00 11 6 0.01 0.00 0.02 -0.02 0.02 -0.04 0.00 0.00 0.00 12 1 -0.16 0.05 -0.14 0.23 -0.19 0.60 -0.02 -0.02 0.05 13 1 -0.02 -0.15 -0.13 0.18 0.38 0.03 0.02 0.01 -0.03 14 1 0.11 0.07 0.02 -0.07 -0.52 -0.02 0.02 -0.06 0.00 15 6 0.01 0.01 -0.03 0.00 0.00 -0.01 -0.02 0.01 -0.02 16 1 -0.06 0.32 0.02 -0.03 0.08 0.00 0.41 0.08 0.11 17 1 -0.36 -0.21 0.24 -0.09 -0.05 0.07 -0.07 -0.15 -0.20 18 1 0.16 -0.33 0.18 0.04 -0.08 0.03 0.03 -0.07 0.41 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 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 1 0.07 -0.15 0.00 0.01 -0.01 0.00 0.04 -0.08 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3055.7823 3057.1040 3064.2683 Red. masses -- 1.0378 1.0797 1.0379 Frc consts -- 5.7095 5.9453 5.7421 IR Inten -- 20.2180 7.8097 11.8462 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 2 1 -0.01 0.00 0.00 0.04 -0.04 0.02 0.10 -0.09 0.05 3 1 0.00 0.00 0.00 0.00 0.03 0.02 0.00 0.08 0.04 4 1 0.00 0.00 0.00 -0.04 -0.02 0.00 -0.12 -0.05 0.01 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 0.01 0.01 0.02 -0.07 0.00 0.00 -0.02 7 1 0.01 0.02 -0.11 -0.08 -0.17 0.88 -0.02 -0.04 0.18 8 6 0.00 0.00 0.00 0.00 -0.01 0.02 0.00 0.01 0.00 9 1 0.00 -0.02 -0.01 0.00 0.11 0.04 0.00 -0.06 -0.02 10 1 0.00 0.00 -0.01 0.02 0.00 -0.33 0.00 0.00 -0.03 11 6 0.04 0.02 -0.03 0.00 0.00 -0.01 0.00 0.00 0.00 12 1 0.00 -0.45 -0.15 0.00 -0.04 -0.02 0.00 0.01 0.00 13 1 -0.42 0.25 -0.21 -0.04 0.02 -0.02 0.00 0.00 0.00 14 1 -0.04 0.01 0.69 -0.01 0.00 0.10 0.00 0.00 0.01 15 6 0.00 0.00 0.00 0.00 0.01 0.01 0.00 -0.03 -0.03 16 1 0.00 0.00 0.01 0.04 0.03 -0.14 -0.15 -0.12 0.59 17 1 -0.01 0.01 -0.01 0.06 -0.06 0.04 -0.31 0.31 -0.19 18 1 0.01 0.00 0.00 -0.10 -0.04 0.01 0.50 0.21 -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 1 0.00 0.00 0.00 0.01 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 8 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 -- 3069.8680 3073.1503 3113.7616 Red. masses -- 1.0546 1.0468 1.0991 Frc consts -- 5.8554 5.8249 6.2783 IR Inten -- 3.7490 26.7198 4.6508 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.03 0.01 0.02 -0.03 0.01 0.00 0.00 2 1 -0.28 0.26 -0.15 0.32 -0.29 0.17 -0.02 0.02 -0.01 3 1 0.00 -0.24 -0.15 0.01 0.30 0.18 0.00 0.02 0.01 4 1 0.34 0.15 -0.02 -0.43 -0.20 0.03 -0.05 -0.02 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.01 -0.03 0.00 0.00 -0.01 0.00 0.00 -0.01 7 1 -0.03 -0.06 0.32 -0.01 -0.02 0.11 -0.01 -0.02 0.08 8 6 0.00 0.03 -0.04 0.00 0.03 -0.03 0.00 -0.06 -0.05 9 1 0.00 -0.36 -0.13 0.00 -0.32 -0.12 -0.01 0.71 0.23 10 1 -0.02 -0.01 0.58 -0.02 -0.01 0.50 -0.01 -0.02 0.41 11 6 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.02 0.04 12 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.32 -0.10 13 1 -0.07 0.04 -0.03 -0.06 0.04 -0.03 -0.15 0.09 -0.06 14 1 0.00 0.00 -0.02 0.00 0.00 -0.03 0.02 0.00 -0.31 15 6 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 0.00 -0.01 16 1 -0.01 0.00 0.03 0.04 0.03 -0.14 -0.02 -0.01 0.07 17 1 -0.03 0.03 -0.02 0.04 -0.04 0.03 0.04 -0.05 0.03 18 1 0.03 0.01 0.00 -0.10 -0.04 0.00 0.06 0.03 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 1 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 8 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 -- 3129.3709 3140.8922 3144.1077 Red. masses -- 1.1022 1.1028 1.1023 Frc consts -- 6.3595 6.4098 6.4203 IR Inten -- 30.6924 11.4146 17.5488 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.02 0.00 0.00 -0.07 0.01 -0.01 2 1 -0.03 0.03 -0.02 -0.10 0.10 -0.06 0.36 -0.34 0.20 3 1 0.00 0.01 0.01 0.00 0.00 0.00 -0.01 -0.04 -0.03 4 1 -0.06 -0.03 0.01 -0.13 -0.06 0.01 0.47 0.22 -0.04 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 -0.01 0.05 0.00 0.01 -0.02 0.00 0.00 0.00 8 6 0.00 -0.02 -0.03 0.00 0.00 0.00 0.00 0.01 0.00 9 1 0.00 0.25 0.08 0.00 0.00 0.00 0.00 -0.09 -0.03 10 1 -0.01 -0.01 0.29 0.00 0.00 -0.03 0.00 0.00 -0.01 11 6 -0.04 0.02 -0.07 0.00 0.00 0.00 -0.02 0.05 0.01 12 1 -0.01 0.08 0.01 0.00 0.02 0.01 -0.01 -0.47 -0.15 13 1 0.55 -0.32 0.25 -0.03 0.02 -0.01 0.24 -0.13 0.12 14 1 -0.05 0.01 0.58 0.00 0.00 -0.01 0.00 0.01 -0.11 15 6 -0.01 0.00 0.00 -0.06 -0.04 0.05 0.00 -0.02 0.02 16 1 0.00 0.00 0.01 0.15 0.12 -0.63 0.05 0.03 -0.18 17 1 0.03 -0.03 0.02 -0.06 0.04 -0.02 -0.13 0.13 -0.07 18 1 0.04 0.02 0.00 0.65 0.28 -0.01 0.04 0.02 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 1 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 8 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 -- 3145.5469 3157.1756 3168.5747 Red. masses -- 1.1024 1.1012 1.1018 Frc consts -- 6.4265 6.4669 6.5174 IR Inten -- 9.2462 14.8520 5.2639 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.01 -0.01 0.02 0.00 0.00 -0.01 -0.09 -0.03 2 1 0.28 -0.27 0.16 -0.08 0.08 -0.05 -0.19 0.16 -0.11 3 1 -0.01 -0.03 -0.02 0.00 -0.01 -0.01 0.01 0.75 0.47 4 1 0.36 0.17 -0.03 -0.11 -0.05 0.01 0.33 0.14 -0.03 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 0.02 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 -0.02 -0.02 0.00 -0.01 -0.01 0.00 0.00 0.00 9 1 0.00 0.23 0.08 0.00 0.14 0.05 0.00 0.00 0.00 10 1 -0.01 -0.01 0.15 0.00 0.00 0.04 0.00 0.00 -0.01 11 6 0.02 -0.06 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 12 1 0.01 0.60 0.20 0.00 0.08 0.03 0.00 0.00 0.00 13 1 -0.27 0.15 -0.13 -0.03 0.02 -0.02 0.00 0.00 0.00 14 1 -0.01 -0.01 0.19 0.00 0.00 0.03 0.00 0.00 0.00 15 6 -0.01 0.00 0.01 0.07 -0.04 0.05 0.00 0.00 0.00 16 1 0.02 0.01 -0.06 0.08 0.04 -0.25 0.00 0.00 0.00 17 1 0.00 0.00 0.00 -0.54 0.56 -0.32 -0.02 0.02 -0.01 18 1 0.08 0.04 0.00 -0.35 -0.16 0.02 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 1 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 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 1 and mass 1.00783 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 149.08138 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1052.092721565.131872146.37259 X 0.99969 0.02081 -0.01384 Y -0.02084 0.99978 -0.00230 Z 0.01379 0.00259 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.08233 0.05534 0.04035 Rotational constants (GHZ): 1.71538 1.15309 0.84083 1 imaginary frequencies ignored. Zero-point vibrational energy 495419.8 (Joules/Mol) 118.40816 (Kcal/Mol) Warning -- explicit consideration of 17 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 118.23 126.46 232.56 262.71 316.60 (Kelvin) 348.54 364.99 409.40 439.18 455.03 489.72 530.10 577.50 644.14 763.25 789.16 878.84 992.94 1100.65 1141.98 1238.75 1355.84 1374.93 1383.43 1423.82 1482.59 1507.97 1536.73 1617.11 1633.03 1634.05 1683.39 1726.18 1793.68 1846.90 1882.83 1922.66 1984.68 2025.58 2038.51 2050.74 2062.13 2133.52 2142.93 2152.26 2160.25 2165.48 2171.02 2178.68 2184.29 4396.58 4398.49 4408.79 4416.85 4421.57 4480.00 4502.46 4519.04 4523.66 4525.73 4542.47 4558.87 Zero-point correction= 0.188695 (Hartree/Particle) Thermal correction to Energy= 0.199698 Thermal correction to Enthalpy= 0.200642 Thermal correction to Gibbs Free Energy= 0.152297 Sum of electronic and zero-point Energies= -536.963256 Sum of electronic and thermal Energies= -536.952254 Sum of electronic and thermal Enthalpies= -536.951310 Sum of electronic and thermal Free Energies= -536.999654 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 125.312 41.629 101.749 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.908 Rotational 0.889 2.981 29.648 Vibrational 123.535 35.667 29.815 Vibration 1 0.600 1.961 3.838 Vibration 2 0.601 1.958 3.706 Vibration 3 0.622 1.889 2.531 Vibration 4 0.630 1.863 2.302 Vibration 5 0.647 1.811 1.959 Vibration 6 0.658 1.776 1.786 Vibration 7 0.665 1.757 1.705 Vibration 8 0.683 1.702 1.506 Vibration 9 0.696 1.664 1.388 Vibration 10 0.703 1.643 1.329 Vibration 11 0.720 1.595 1.210 Vibration 12 0.741 1.537 1.086 Vibration 13 0.767 1.467 0.958 Vibration 14 0.807 1.366 0.803 Vibration 15 0.885 1.183 0.586 Vibration 16 0.904 1.143 0.547 Vibration 17 0.970 1.009 0.431 Q Log10(Q) Ln(Q) Total Bot 0.887640D-70 -70.051763 -161.300145 Total V=0 0.551977D+17 16.741921 38.549697 Vib (Bot) 0.921754D-84 -84.035385 -193.498624 Vib (Bot) 1 0.250526D+01 0.398852 0.918391 Vib (Bot) 2 0.234012D+01 0.369237 0.850201 Vib (Bot) 3 0.125012D+01 0.096953 0.223243 Vib (Bot) 4 0.109900D+01 0.040998 0.094401 Vib (Bot) 5 0.898881D+00 -0.046298 -0.106605 Vib (Bot) 6 0.808595D+00 -0.092269 -0.212457 Vib (Bot) 7 0.768011D+00 -0.114633 -0.263951 Vib (Bot) 8 0.674043D+00 -0.171312 -0.394461 Vib (Bot) 9 0.621172D+00 -0.206788 -0.476147 Vib (Bot) 10 0.595705D+00 -0.224969 -0.518010 Vib (Bot) 11 0.545407D+00 -0.263279 -0.606222 Vib (Bot) 12 0.494664D+00 -0.305690 -0.703876 Vib (Bot) 13 0.443607D+00 -0.353002 -0.812817 Vib (Bot) 14 0.383754D+00 -0.415947 -0.957754 Vib (Bot) 15 0.301340D+00 -0.520943 -1.199515 Vib (Bot) 16 0.286530D+00 -0.542830 -1.249912 Vib (Bot) 17 0.241731D+00 -0.616667 -1.419928 Vib (V=0) 0.573190D+03 2.758299 6.351218 Vib (V=0) 1 0.305466D+01 0.484963 1.116669 Vib (V=0) 2 0.289294D+01 0.461339 1.062272 Vib (V=0) 3 0.184641D+01 0.266327 0.613241 Vib (V=0) 4 0.170740D+01 0.232334 0.534969 Vib (V=0) 5 0.152858D+01 0.184290 0.424342 Vib (V=0) 6 0.145070D+01 0.161577 0.372045 Vib (V=0) 7 0.141643D+01 0.151195 0.348138 Vib (V=0) 8 0.133925D+01 0.126860 0.292107 Vib (V=0) 9 0.129741D+01 0.113076 0.260366 Vib (V=0) 10 0.127773D+01 0.106439 0.245085 Vib (V=0) 11 0.123991D+01 0.093391 0.215040 Vib (V=0) 12 0.120334D+01 0.080390 0.185104 Vib (V=0) 13 0.116842D+01 0.067599 0.155653 Vib (V=0) 14 0.113029D+01 0.053190 0.122475 Vib (V=0) 15 0.108379D+01 0.034943 0.080460 Vib (V=0) 16 0.107628D+01 0.031926 0.073511 Vib (V=0) 17 0.105537D+01 0.023404 0.053890 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.715468D+08 7.854590 18.085863 Rotational 0.672979D+06 5.828001 13.419469 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001791 0.000001669 -0.000003222 2 1 0.000000609 -0.000003035 -0.000001593 3 1 0.000002128 -0.000000308 0.000000895 4 1 -0.000001094 0.000000608 -0.000000378 5 6 -0.000016024 0.000014544 -0.000003400 6 6 -0.000002723 0.000007475 0.000003220 7 1 -0.000000466 0.000000531 0.000000028 8 6 -0.000000502 0.000001608 -0.000000790 9 1 -0.000001306 -0.000001847 -0.000000887 10 1 0.000000176 -0.000000214 0.000000241 11 6 -0.000000194 -0.000001127 -0.000000984 12 1 0.000000214 -0.000000039 -0.000000499 13 1 0.000000520 -0.000000786 -0.000000832 14 1 -0.000000105 -0.000000362 -0.000001390 15 6 -0.000000350 0.000000177 0.000001872 16 1 -0.000000872 0.000000840 -0.000000458 17 1 0.000001288 0.000000294 0.000000135 18 1 -0.000000733 0.000000289 -0.000000158 19 8 0.000009142 0.000010427 0.000017302 20 8 0.000009856 -0.000019238 -0.000008740 21 1 0.000000810 -0.000001224 0.000002579 22 8 -0.000013769 0.000010056 -0.000015152 23 8 0.000011603 -0.000020337 0.000012210 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020337 RMS 0.000006455 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000027682 RMS 0.000004205 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 --- -0.19038 0.00166 0.00178 0.00233 0.00249 Eigenvalues --- 0.00301 0.00765 0.01777 0.02686 0.03575 Eigenvalues --- 0.03746 0.03855 0.04245 0.04437 0.04487 Eigenvalues --- 0.04560 0.04596 0.04608 0.04645 0.05595 Eigenvalues --- 0.06465 0.07070 0.07383 0.07837 0.08489 Eigenvalues --- 0.10845 0.12234 0.12319 0.12634 0.13393 Eigenvalues --- 0.13731 0.14223 0.14250 0.14744 0.15246 Eigenvalues --- 0.16115 0.16759 0.18155 0.20796 0.21970 Eigenvalues --- 0.22950 0.23325 0.24831 0.26204 0.28078 Eigenvalues --- 0.29218 0.29526 0.30074 0.31943 0.33222 Eigenvalues --- 0.33653 0.33908 0.34011 0.34261 0.34362 Eigenvalues --- 0.34401 0.34509 0.34670 0.34879 0.34950 Eigenvalues --- 0.35366 0.35512 0.42081 Eigenvectors required to have negative eigenvalues: R22 R21 R20 R23 R10 1 0.65412 -0.64052 0.25484 -0.25263 0.07396 R7 D29 D40 A14 A38 1 -0.07221 -0.05055 0.04301 0.03935 -0.03870 Angle between quadratic step and forces= 80.78 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00025185 RMS(Int)= 0.00000004 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 2.05825 0.00000 0.00000 0.00000 0.00000 2.05826 R2 2.05309 0.00000 0.00000 0.00000 0.00000 2.05310 R3 2.05756 0.00000 0.00000 0.00000 0.00000 2.05756 R4 2.87019 -0.00001 0.00000 0.00000 0.00000 2.87019 R5 2.90390 0.00000 0.00000 0.00000 0.00000 2.90390 R6 2.87405 0.00000 0.00000 0.00001 0.00001 2.87406 R7 2.77591 -0.00002 0.00000 -0.00010 -0.00010 2.77581 R8 2.06667 0.00000 0.00000 0.00000 0.00000 2.06667 R9 2.87396 0.00000 0.00000 0.00000 0.00000 2.87396 R10 2.73308 -0.00001 0.00000 -0.00002 -0.00002 2.73306 R11 2.05911 0.00000 0.00000 0.00000 0.00000 2.05912 R12 2.06271 0.00000 0.00000 0.00000 0.00000 2.06271 R13 2.87928 0.00000 0.00000 0.00000 0.00000 2.87928 R14 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R15 2.05823 0.00000 0.00000 0.00000 0.00000 2.05823 R16 2.06135 0.00000 0.00000 0.00000 0.00000 2.06135 R17 2.05942 0.00000 0.00000 0.00000 0.00000 2.05942 R18 2.05526 0.00000 0.00000 0.00000 0.00000 2.05526 R19 2.05776 0.00000 0.00000 0.00000 0.00000 2.05777 R20 2.56333 -0.00002 0.00000 -0.00006 -0.00006 2.56328 R21 2.20158 0.00000 0.00000 0.00001 0.00001 2.20159 R22 2.23791 0.00000 0.00000 -0.00003 -0.00003 2.23787 R23 2.56531 -0.00003 0.00000 -0.00007 -0.00007 2.56525 A1 1.89809 0.00000 0.00000 0.00001 0.00001 1.89810 A2 1.89199 0.00000 0.00000 0.00000 0.00000 1.89199 A3 1.91477 0.00000 0.00000 -0.00003 -0.00003 1.91474 A4 1.89881 0.00000 0.00000 0.00000 0.00000 1.89881 A5 1.94672 0.00000 0.00000 0.00003 0.00003 1.94674 A6 1.91256 0.00000 0.00000 -0.00001 -0.00001 1.91255 A7 1.98701 0.00000 0.00000 -0.00003 -0.00003 1.98699 A8 1.95269 0.00000 0.00000 -0.00002 -0.00002 1.95266 A9 1.91895 0.00000 0.00000 0.00003 0.00003 1.91897 A10 1.93248 0.00000 0.00000 -0.00001 -0.00001 1.93247 A11 1.88917 0.00000 0.00000 0.00003 0.00003 1.88920 A12 1.77021 0.00000 0.00000 0.00001 0.00001 1.77022 A13 1.88749 0.00000 0.00000 0.00001 0.00001 1.88751 A14 2.00459 0.00000 0.00000 -0.00002 -0.00002 2.00457 A15 1.94480 0.00000 0.00000 0.00002 0.00002 1.94482 A16 1.93268 0.00000 0.00000 0.00002 0.00002 1.93270 A17 1.85853 0.00000 0.00000 0.00000 0.00000 1.85854 A18 1.83054 0.00000 0.00000 -0.00003 -0.00003 1.83051 A19 1.89815 0.00000 0.00000 0.00002 0.00002 1.89818 A20 1.89701 0.00000 0.00000 -0.00003 -0.00003 1.89698 A21 1.96455 0.00000 0.00000 0.00001 0.00001 1.96456 A22 1.86535 0.00000 0.00000 -0.00001 -0.00001 1.86534 A23 1.91487 0.00000 0.00000 0.00001 0.00001 1.91487 A24 1.92108 0.00000 0.00000 0.00000 0.00000 1.92109 A25 1.93944 0.00000 0.00000 0.00000 0.00000 1.93943 A26 1.93041 0.00000 0.00000 0.00000 0.00000 1.93042 A27 1.93563 0.00000 0.00000 0.00000 0.00000 1.93563 A28 1.88692 0.00000 0.00000 0.00000 0.00000 1.88692 A29 1.88540 0.00000 0.00000 0.00000 0.00000 1.88541 A30 1.88411 0.00000 0.00000 0.00000 0.00000 1.88411 A31 1.94164 0.00000 0.00000 -0.00002 -0.00002 1.94163 A32 1.93500 0.00000 0.00000 0.00001 0.00001 1.93501 A33 1.90390 0.00000 0.00000 0.00001 0.00001 1.90391 A34 1.90087 0.00000 0.00000 0.00000 0.00000 1.90087 A35 1.89201 0.00000 0.00000 0.00000 0.00000 1.89201 A36 1.88919 0.00000 0.00000 0.00000 0.00000 1.88919 A37 1.96696 0.00000 0.00000 -0.00002 -0.00002 1.96694 A38 1.80583 0.00000 0.00000 -0.00003 -0.00003 1.80580 A39 2.77935 0.00000 0.00000 -0.00008 -0.00008 2.77928 A40 1.93802 0.00000 0.00000 0.00001 0.00001 1.93803 A41 1.78749 0.00000 0.00000 0.00001 0.00001 1.78749 D1 -1.18141 0.00000 0.00000 -0.00047 -0.00047 -1.18188 D2 1.02596 0.00000 0.00000 -0.00053 -0.00053 1.02543 D3 2.97884 0.00000 0.00000 -0.00051 -0.00051 2.97833 D4 0.92283 0.00000 0.00000 -0.00046 -0.00046 0.92237 D5 3.13020 0.00000 0.00000 -0.00051 -0.00051 3.12968 D6 -1.20011 0.00000 0.00000 -0.00049 -0.00049 -1.20061 D7 3.02650 0.00000 0.00000 -0.00045 -0.00045 3.02605 D8 -1.04931 0.00000 0.00000 -0.00051 -0.00051 -1.04982 D9 0.90356 0.00000 0.00000 -0.00049 -0.00049 0.90307 D10 -3.06178 0.00000 0.00000 -0.00020 -0.00020 -3.06198 D11 1.05331 0.00000 0.00000 -0.00022 -0.00022 1.05309 D12 -1.02485 0.00000 0.00000 -0.00017 -0.00017 -1.02502 D13 1.00349 0.00000 0.00000 -0.00013 -0.00013 1.00336 D14 -1.16460 0.00000 0.00000 -0.00016 -0.00016 -1.16476 D15 3.04043 0.00000 0.00000 -0.00011 -0.00011 3.04032 D16 -0.92241 0.00000 0.00000 -0.00016 -0.00016 -0.92257 D17 -3.09050 0.00000 0.00000 -0.00018 -0.00018 -3.09068 D18 1.11452 0.00000 0.00000 -0.00013 -0.00013 1.11439 D19 -3.10080 0.00000 0.00000 -0.00020 -0.00020 -3.10101 D20 -0.98269 0.00000 0.00000 -0.00021 -0.00021 -0.98291 D21 1.09606 0.00000 0.00000 -0.00020 -0.00020 1.09587 D22 -0.86411 0.00000 0.00000 -0.00027 -0.00027 -0.86437 D23 1.25400 0.00000 0.00000 -0.00028 -0.00028 1.25373 D24 -2.95042 0.00000 0.00000 -0.00026 -0.00026 -2.95068 D25 1.13782 0.00000 0.00000 -0.00024 -0.00024 1.13759 D26 -3.02725 0.00000 0.00000 -0.00024 -0.00024 -3.02750 D27 -0.94850 0.00000 0.00000 -0.00023 -0.00023 -0.94872 D28 0.88581 0.00000 0.00000 -0.00004 -0.00004 0.88577 D29 -1.29452 0.00000 0.00000 -0.00004 -0.00004 -1.29456 D30 2.95478 0.00000 0.00000 -0.00005 -0.00005 2.95473 D31 0.85221 0.00000 0.00000 -0.00021 -0.00021 0.85200 D32 -1.17256 0.00000 0.00000 -0.00019 -0.00019 -1.17275 D33 2.97788 0.00000 0.00000 -0.00018 -0.00018 2.97770 D34 -1.29181 0.00000 0.00000 -0.00022 -0.00022 -1.29203 D35 2.96661 0.00000 0.00000 -0.00021 -0.00021 2.96640 D36 0.83386 0.00000 0.00000 -0.00020 -0.00020 0.83366 D37 2.99311 0.00000 0.00000 -0.00022 -0.00022 2.99289 D38 0.96834 0.00000 0.00000 -0.00021 -0.00021 0.96813 D39 -1.16441 0.00000 0.00000 -0.00019 -0.00019 -1.16460 D40 -1.37200 0.00000 0.00000 0.00013 0.00013 -1.37187 D41 0.68250 0.00000 0.00000 0.00015 0.00015 0.68265 D42 2.73206 0.00000 0.00000 0.00017 0.00017 2.73222 D43 1.02821 0.00000 0.00000 -0.00013 -0.00013 1.02808 D44 3.12409 0.00000 0.00000 -0.00013 -0.00013 3.12396 D45 -1.06924 0.00000 0.00000 -0.00013 -0.00013 -1.06937 D46 -3.13882 0.00000 0.00000 -0.00009 -0.00009 -3.13891 D47 -1.04294 0.00000 0.00000 -0.00009 -0.00009 -1.04303 D48 1.04692 0.00000 0.00000 -0.00009 -0.00009 1.04683 D49 -1.09089 0.00000 0.00000 -0.00009 -0.00009 -1.09098 D50 1.00499 0.00000 0.00000 -0.00010 -0.00010 1.00490 D51 3.09485 0.00000 0.00000 -0.00009 -0.00009 3.09476 D52 1.26910 0.00000 0.00000 0.00012 0.00012 1.26922 D53 -0.64538 0.00000 0.00000 0.00013 0.00013 -0.64525 D54 -0.53383 0.00000 0.00000 -0.00026 -0.00026 -0.53408 D55 1.26649 0.00000 0.00000 0.00008 0.00008 1.26657 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001049 0.001800 YES RMS Displacement 0.000252 0.001200 YES Predicted change in Energy=-6.983439D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0892 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0864 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0888 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5188 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5367 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5209 -DE/DX = 0.0 ! ! R7 R(5,19) 1.4689 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0936 -DE/DX = 0.0 ! ! R9 R(6,8) 1.5208 -DE/DX = 0.0 ! ! R10 R(6,22) 1.4463 -DE/DX = 0.0 ! ! R11 R(8,9) 1.0896 -DE/DX = 0.0 ! ! R12 R(8,10) 1.0915 -DE/DX = 0.0 ! ! R13 R(8,11) 1.5237 -DE/DX = 0.0 ! ! R14 R(11,12) 1.0885 -DE/DX = 0.0 ! ! R15 R(11,13) 1.0892 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0908 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0898 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0876 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0889 -DE/DX = 0.0 ! ! R20 R(19,20) 1.3565 -DE/DX = 0.0 ! ! R21 R(20,21) 1.165 -DE/DX = 0.0 ! ! R22 R(21,23) 1.1842 -DE/DX = 0.0 ! ! R23 R(22,23) 1.3575 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.7523 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.4031 -DE/DX = 0.0 ! ! A3 A(2,1,5) 109.708 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.794 -DE/DX = 0.0 ! ! A5 A(3,1,5) 111.5387 -DE/DX = 0.0 ! ! A6 A(4,1,5) 109.5816 -DE/DX = 0.0 ! ! A7 A(1,5,6) 113.8476 -DE/DX = 0.0 ! ! A8 A(1,5,15) 111.8808 -DE/DX = 0.0 ! ! A9 A(1,5,19) 109.9475 -DE/DX = 0.0 ! ! A10 A(6,5,15) 110.723 -DE/DX = 0.0 ! ! A11 A(6,5,19) 108.2414 -DE/DX = 0.0 ! ! A12 A(15,5,19) 101.4254 -DE/DX = 0.0 ! ! A13 A(5,6,7) 108.1454 -DE/DX = 0.0 ! ! A14 A(5,6,8) 114.8545 -DE/DX = 0.0 ! ! A15 A(5,6,22) 111.4291 -DE/DX = 0.0 ! ! A16 A(7,6,8) 110.7345 -DE/DX = 0.0 ! ! A17 A(7,6,22) 106.4862 -DE/DX = 0.0 ! ! A18 A(8,6,22) 104.8822 -DE/DX = 0.0 ! ! A19 A(6,8,9) 108.7562 -DE/DX = 0.0 ! ! A20 A(6,8,10) 108.6907 -DE/DX = 0.0 ! ! A21 A(6,8,11) 112.5604 -DE/DX = 0.0 ! ! A22 A(9,8,10) 106.8764 -DE/DX = 0.0 ! ! A23 A(9,8,11) 109.7138 -DE/DX = 0.0 ! ! A24 A(10,8,11) 110.07 -DE/DX = 0.0 ! ! A25 A(8,11,12) 111.1216 -DE/DX = 0.0 ! ! A26 A(8,11,13) 110.6046 -DE/DX = 0.0 ! ! A27 A(8,11,14) 110.9032 -DE/DX = 0.0 ! ! A28 A(12,11,13) 108.1126 -DE/DX = 0.0 ! ! A29 A(12,11,14) 108.0257 -DE/DX = 0.0 ! ! A30 A(13,11,14) 107.9516 -DE/DX = 0.0 ! ! A31 A(5,15,16) 111.248 -DE/DX = 0.0 ! ! A32 A(5,15,17) 110.8675 -DE/DX = 0.0 ! ! A33 A(5,15,18) 109.0853 -DE/DX = 0.0 ! ! A34 A(16,15,17) 108.9118 -DE/DX = 0.0 ! ! A35 A(16,15,18) 108.4044 -DE/DX = 0.0 ! ! A36 A(17,15,18) 108.2425 -DE/DX = 0.0 ! ! A37 A(5,19,20) 112.6985 -DE/DX = 0.0 ! ! A38 A(19,20,21) 103.4664 -DE/DX = 0.0 ! ! A39 A(20,21,23) 159.2451 -DE/DX = 0.0 ! ! A40 A(6,22,23) 111.0404 -DE/DX = 0.0 ! ! A41 A(21,23,22) 102.4154 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) -67.6895 -DE/DX = 0.0 ! ! D2 D(2,1,5,15) 58.7833 -DE/DX = 0.0 ! ! D3 D(2,1,5,19) 170.6748 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) 52.8743 -DE/DX = 0.0 ! ! D5 D(3,1,5,15) 179.3472 -DE/DX = 0.0 ! ! D6 D(3,1,5,19) -68.7613 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) 173.4059 -DE/DX = 0.0 ! ! D8 D(4,1,5,15) -60.1212 -DE/DX = 0.0 ! ! D9 D(4,1,5,19) 51.7703 -DE/DX = 0.0 ! ! D10 D(1,5,6,7) -175.4273 -DE/DX = 0.0 ! ! D11 D(1,5,6,8) 60.3503 -DE/DX = 0.0 ! ! D12 D(1,5,6,22) -58.7196 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) 57.4958 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) -66.7266 -DE/DX = 0.0 ! ! D15 D(15,5,6,22) 174.2035 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) -52.8504 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) -177.0728 -DE/DX = 0.0 ! ! D18 D(19,5,6,22) 63.8574 -DE/DX = 0.0 ! ! D19 D(1,5,15,16) -177.6629 -DE/DX = 0.0 ! ! D20 D(1,5,15,17) -56.3042 -DE/DX = 0.0 ! ! D21 D(1,5,15,18) 62.7999 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) -49.5096 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) 71.8491 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) -169.0468 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) 65.1924 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) -173.4489 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) -54.3448 -DE/DX = 0.0 ! ! D28 D(1,5,19,20) 50.7531 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) -74.1705 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) 169.2965 -DE/DX = 0.0 ! ! D31 D(5,6,8,9) 48.828 -DE/DX = 0.0 ! ! D32 D(5,6,8,10) -67.1826 -DE/DX = 0.0 ! ! D33 D(5,6,8,11) 170.6199 -DE/DX = 0.0 ! ! D34 D(7,6,8,9) -74.0153 -DE/DX = 0.0 ! ! D35 D(7,6,8,10) 169.9741 -DE/DX = 0.0 ! ! D36 D(7,6,8,11) 47.7766 -DE/DX = 0.0 ! ! D37 D(22,6,8,9) 171.4925 -DE/DX = 0.0 ! ! D38 D(22,6,8,10) 55.4819 -DE/DX = 0.0 ! ! D39 D(22,6,8,11) -66.7157 -DE/DX = 0.0 ! ! D40 D(5,6,22,23) -78.6096 -DE/DX = 0.0 ! ! D41 D(7,6,22,23) 39.1043 -DE/DX = 0.0 ! ! D42 D(8,6,22,23) 156.5353 -DE/DX = 0.0 ! ! D43 D(6,8,11,12) 58.9119 -DE/DX = 0.0 ! ! D44 D(6,8,11,13) 178.997 -DE/DX = 0.0 ! ! D45 D(6,8,11,14) -61.2629 -DE/DX = 0.0 ! ! D46 D(9,8,11,12) -179.8411 -DE/DX = 0.0 ! ! D47 D(9,8,11,13) -59.7559 -DE/DX = 0.0 ! ! D48 D(9,8,11,14) 59.9841 -DE/DX = 0.0 ! ! D49 D(10,8,11,12) -62.5033 -DE/DX = 0.0 ! ! D50 D(10,8,11,13) 57.5819 -DE/DX = 0.0 ! ! D51 D(10,8,11,14) 177.3219 -DE/DX = 0.0 ! ! D52 D(5,19,20,21) 72.7138 -DE/DX = 0.0 ! ! D53 D(19,20,21,23) -36.9777 -DE/DX = 0.0 ! ! D54 D(20,21,23,22) -30.5859 -DE/DX = 0.0 ! ! 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POCKETA-POCKETA BARON VON RICHTOFEN SLAUGHTERED THE ALLIES WITH HARDLY A CARE. KILLED EIGHTY-ONE WITH HIS BLOOD-COLORED TRIPLANE, THEN UN-AEROBATICALLY PLUNGED FROM THE AIR. -- TONY HOFFMAN Job cpu time: 4 days 14 hours 58 minutes 38.2 seconds. File lengths (MBytes): RWF= 1470 Int= 0 D2E= 0 Chk= 59 Scr= 1 Normal termination of Gaussian 09 at Sun Nov 26 14:18:38 2017.