Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/9496699/Gau-53124.inp" -scrdir="/scratch/9496699/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 53129. 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 3-Apr-2018 ****************************************** %mem=24gb %nprocshared=8 Will use up to 8 processors via shared memory. %chk=25-mhhp-15-ts074-avtz.chk ------------------------------------------------------------------- # opt=(ts,noeigentest,calcfc) freq int=ultrafine wb97xd/aug-cc-pvtz ------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=4,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=2,74=-58,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---- M074 ---- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 6 -2.38041 1.1282 -0.11648 1 -2.00213 1.98711 0.44821 1 -2.5054 1.42041 -1.16436 1 -3.36268 0.85114 0.28243 6 -1.42282 -0.07104 -0.00398 6 -0.08 0.27563 -0.63975 1 -0.14737 0.32702 -1.73131 1 0.77058 -0.83944 -0.52452 6 0.85133 1.29844 -0.02029 1 0.59799 1.47707 1.02977 1 0.77642 2.26236 -0.54758 6 2.32806 0.83871 -0.08745 1 2.69586 0.80854 -1.12059 1 2.97485 1.48123 0.51892 6 -1.29889 -0.5396 1.4548 1 -0.62695 -1.40271 1.53589 1 -0.90773 0.24714 2.1087 1 -2.2872 -0.83073 1.82534 8 -2.04686 -1.10613 -0.78975 1 -1.51927 -1.91823 -0.70993 8 2.44204 -0.4562 0.49482 8 1.79975 -1.3693 -0.38907 Add virtual bond connecting atoms O22 and H8 Dist= 2.20D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0953 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.095 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0958 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.5388 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.5256 calculate D2E/DX2 analytically ! ! R6 R(5,15) 1.5372 calculate D2E/DX2 analytically ! ! R7 R(5,19) 1.4416 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0948 calculate D2E/DX2 analytically ! ! R9 R(6,9) 1.5157 calculate D2E/DX2 analytically ! ! R10 R(8,22) 1.1655 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0949 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.1013 calculate D2E/DX2 analytically ! ! R13 R(9,12) 1.5481 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.0971 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.0949 calculate D2E/DX2 analytically ! ! R16 R(12,21) 1.4244 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0968 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.0952 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.0949 calculate D2E/DX2 analytically ! ! R20 R(19,20) 0.9717 calculate D2E/DX2 analytically ! ! R21 R(21,22) 1.4239 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 108.8766 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.6739 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 111.0096 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 108.272 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 110.4238 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 109.522 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 109.8881 calculate D2E/DX2 analytically ! ! A8 A(1,5,15) 110.9226 calculate D2E/DX2 analytically ! ! A9 A(1,5,19) 104.4977 calculate D2E/DX2 analytically ! ! A10 A(6,5,15) 113.1892 calculate D2E/DX2 analytically ! ! A11 A(6,5,19) 108.4829 calculate D2E/DX2 analytically ! ! A12 A(15,5,19) 109.4694 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 111.8374 calculate D2E/DX2 analytically ! ! A14 A(5,6,9) 121.5919 calculate D2E/DX2 analytically ! ! A15 A(7,6,9) 114.432 calculate D2E/DX2 analytically ! ! A16 A(6,9,10) 111.0936 calculate D2E/DX2 analytically ! ! A17 A(6,9,11) 110.682 calculate D2E/DX2 analytically ! ! A18 A(6,9,12) 111.593 calculate D2E/DX2 analytically ! ! A19 A(10,9,11) 107.4974 calculate D2E/DX2 analytically ! ! A20 A(10,9,12) 108.107 calculate D2E/DX2 analytically ! ! A21 A(11,9,12) 107.7006 calculate D2E/DX2 analytically ! ! A22 A(9,12,13) 111.6431 calculate D2E/DX2 analytically ! ! A23 A(9,12,14) 111.4192 calculate D2E/DX2 analytically ! ! A24 A(9,12,21) 109.1818 calculate D2E/DX2 analytically ! ! A25 A(13,12,14) 109.8542 calculate D2E/DX2 analytically ! ! A26 A(13,12,21) 109.46 calculate D2E/DX2 analytically ! ! A27 A(14,12,21) 105.0599 calculate D2E/DX2 analytically ! ! A28 A(5,15,16) 111.0637 calculate D2E/DX2 analytically ! ! A29 A(5,15,17) 112.1125 calculate D2E/DX2 analytically ! ! A30 A(5,15,18) 109.2346 calculate D2E/DX2 analytically ! ! A31 A(16,15,17) 107.5974 calculate D2E/DX2 analytically ! ! A32 A(16,15,18) 108.5856 calculate D2E/DX2 analytically ! ! A33 A(17,15,18) 108.1394 calculate D2E/DX2 analytically ! ! A34 A(5,19,20) 108.6783 calculate D2E/DX2 analytically ! ! A35 A(12,21,22) 107.0452 calculate D2E/DX2 analytically ! ! A36 A(8,22,21) 100.3072 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) -63.6749 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,15) 62.2418 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,19) -179.891 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,6) 57.1775 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,15) -176.9058 calculate D2E/DX2 analytically ! ! D6 D(3,1,5,19) -59.0386 calculate D2E/DX2 analytically ! ! D7 D(4,1,5,6) 176.3205 calculate D2E/DX2 analytically ! ! D8 D(4,1,5,15) -57.7629 calculate D2E/DX2 analytically ! ! D9 D(4,1,5,19) 60.1044 calculate D2E/DX2 analytically ! ! D10 D(1,5,6,7) -71.6841 calculate D2E/DX2 analytically ! ! D11 D(1,5,6,9) 68.6306 calculate D2E/DX2 analytically ! ! D12 D(15,5,6,7) 163.698 calculate D2E/DX2 analytically ! ! D13 D(15,5,6,9) -55.9873 calculate D2E/DX2 analytically ! ! D14 D(19,5,6,7) 41.9955 calculate D2E/DX2 analytically ! ! D15 D(19,5,6,9) -177.6898 calculate D2E/DX2 analytically ! ! D16 D(1,5,15,16) 179.2591 calculate D2E/DX2 analytically ! ! D17 D(1,5,15,17) -60.3311 calculate D2E/DX2 analytically ! ! D18 D(1,5,15,18) 59.5158 calculate D2E/DX2 analytically ! ! D19 D(6,5,15,16) -56.6863 calculate D2E/DX2 analytically ! ! D20 D(6,5,15,17) 63.7235 calculate D2E/DX2 analytically ! ! D21 D(6,5,15,18) -176.4296 calculate D2E/DX2 analytically ! ! D22 D(19,5,15,16) 64.461 calculate D2E/DX2 analytically ! ! D23 D(19,5,15,17) -175.1292 calculate D2E/DX2 analytically ! ! D24 D(19,5,15,18) -55.2823 calculate D2E/DX2 analytically ! ! D25 D(1,5,19,20) -176.1048 calculate D2E/DX2 analytically ! ! D26 D(6,5,19,20) 66.7071 calculate D2E/DX2 analytically ! ! D27 D(15,5,19,20) -57.2473 calculate D2E/DX2 analytically ! ! D28 D(5,6,9,10) 18.2377 calculate D2E/DX2 analytically ! ! D29 D(5,6,9,11) -101.1077 calculate D2E/DX2 analytically ! ! D30 D(5,6,9,12) 138.9632 calculate D2E/DX2 analytically ! ! D31 D(7,6,9,10) 157.6171 calculate D2E/DX2 analytically ! ! D32 D(7,6,9,11) 38.2716 calculate D2E/DX2 analytically ! ! D33 D(7,6,9,12) -81.6575 calculate D2E/DX2 analytically ! ! D34 D(6,9,12,13) 67.3258 calculate D2E/DX2 analytically ! ! D35 D(6,9,12,14) -169.4338 calculate D2E/DX2 analytically ! ! D36 D(6,9,12,21) -53.8405 calculate D2E/DX2 analytically ! ! D37 D(10,9,12,13) -170.2191 calculate D2E/DX2 analytically ! ! D38 D(10,9,12,14) -46.9787 calculate D2E/DX2 analytically ! ! D39 D(10,9,12,21) 68.6146 calculate D2E/DX2 analytically ! ! D40 D(11,9,12,13) -54.3443 calculate D2E/DX2 analytically ! ! D41 D(11,9,12,14) 68.8961 calculate D2E/DX2 analytically ! ! D42 D(11,9,12,21) -175.5107 calculate D2E/DX2 analytically ! ! D43 D(9,12,21,22) 69.974 calculate D2E/DX2 analytically ! ! D44 D(13,12,21,22) -52.5112 calculate D2E/DX2 analytically ! ! D45 D(14,12,21,22) -170.4214 calculate D2E/DX2 analytically ! ! D46 D(12,21,22,8) -51.6271 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 113 maximum allowed number of steps= 132. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.380414 1.128204 -0.116484 2 1 0 -2.002129 1.987110 0.448208 3 1 0 -2.505398 1.420406 -1.164362 4 1 0 -3.362682 0.851137 0.282428 5 6 0 -1.422819 -0.071042 -0.003984 6 6 0 -0.079997 0.275626 -0.639747 7 1 0 -0.147371 0.327019 -1.731310 8 1 0 0.770578 -0.839439 -0.524516 9 6 0 0.851334 1.298440 -0.020289 10 1 0 0.597985 1.477071 1.029770 11 1 0 0.776424 2.262361 -0.547577 12 6 0 2.328064 0.838708 -0.087453 13 1 0 2.695864 0.808543 -1.120592 14 1 0 2.974852 1.481234 0.518924 15 6 0 -1.298890 -0.539595 1.454802 16 1 0 -0.626953 -1.402705 1.535886 17 1 0 -0.907725 0.247142 2.108701 18 1 0 -2.287201 -0.830727 1.825341 19 8 0 -2.046863 -1.106125 -0.789752 20 1 0 -1.519267 -1.918227 -0.709928 21 8 0 2.442035 -0.456200 0.494817 22 8 0 1.799746 -1.369297 -0.389071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095306 0.000000 3 H 1.095012 1.781801 0.000000 4 H 1.095786 1.780175 1.775445 0.000000 5 C 1.538777 2.185422 2.177813 2.166914 0.000000 6 C 2.508508 2.794175 2.732821 3.457982 1.525629 7 H 2.869850 3.308524 2.660304 3.829891 2.183775 8 H 3.737226 4.077190 4.030921 4.537956 2.381675 9 C 3.237658 2.972542 3.548440 4.248488 2.654716 10 H 3.210369 2.712738 3.801107 4.078872 2.747535 11 H 3.381979 2.964407 3.443787 4.451141 3.252220 12 C 4.717459 4.511799 4.986027 5.702767 3.860536 13 H 5.184498 5.091296 5.237310 6.219024 4.357067 14 H 5.404373 5.003124 5.733262 6.373170 4.692814 15 C 2.533809 2.809273 3.486730 2.750970 1.537191 16 H 3.494346 3.816412 4.334726 3.759677 2.185847 17 H 2.810077 2.642432 3.826493 3.118797 2.197726 18 H 2.759852 3.149280 3.748804 2.523075 2.161182 19 O 2.357281 3.332064 2.594985 2.590719 1.441617 20 H 3.220946 4.101962 3.510760 3.471646 1.979836 21 O 5.112733 5.071738 5.545414 5.953904 3.915897 22 O 4.877043 5.140113 5.188235 5.659673 3.495523 6 7 8 9 10 6 C 0.000000 7 H 1.094847 0.000000 8 H 1.407169 1.913010 0.000000 9 C 1.515670 2.206505 2.198020 0.000000 10 H 2.165737 3.082489 2.794962 1.094860 0.000000 11 H 2.165426 2.449524 3.101891 1.101266 1.771029 12 C 2.533939 3.015273 2.330872 1.548094 2.156123 13 H 2.867162 2.947682 2.603436 2.202943 3.077675 14 H 3.482544 4.017965 3.366469 2.198521 2.431147 15 C 2.556838 3.496902 2.879289 3.190255 2.801023 16 H 2.801666 3.727803 2.552571 3.450101 3.170132 17 H 2.870525 3.915380 3.306235 2.955015 2.223506 18 H 3.488900 4.309178 3.856412 4.217832 3.779307 19 O 2.408381 2.559004 2.842437 3.843638 4.120532 20 H 2.624769 2.822490 2.538021 4.054910 4.363182 21 O 2.860673 3.503441 1.994914 2.423721 2.724744 22 O 2.510387 2.910388 1.165453 2.855224 3.399875 11 12 13 14 15 11 H 0.000000 12 C 2.155479 0.000000 13 H 2.475113 1.097070 0.000000 14 H 2.565282 1.094928 1.793979 0.000000 15 C 4.020871 4.175292 4.940465 4.819179 0.000000 16 H 4.443309 4.048615 4.794539 4.724861 1.096829 17 H 3.735409 3.955170 4.871279 4.373189 1.095239 18 H 4.958198 5.267491 6.016366 5.894157 1.094904 19 O 4.401851 4.838965 5.125316 5.798679 2.432785 20 H 4.772198 4.773900 5.036988 5.767453 2.575898 21 O 3.354314 1.424365 2.067257 2.009509 3.863036 22 O 3.776407 2.290279 2.465996 3.214165 3.699975 16 17 18 19 20 16 H 0.000000 17 H 1.768882 0.000000 18 H 1.779710 1.773428 0.000000 19 O 2.740930 3.395585 2.640515 0.000000 20 H 2.470965 3.606588 2.863559 0.971720 0.000000 21 O 3.376149 3.784204 4.927092 4.714099 4.390996 22 O 3.097651 4.022703 4.679403 3.876365 3.379367 21 22 21 O 0.000000 22 O 1.423917 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.380414 1.128204 -0.116484 2 1 0 -2.002129 1.987110 0.448208 3 1 0 -2.505398 1.420406 -1.164362 4 1 0 -3.362682 0.851137 0.282428 5 6 0 -1.422819 -0.071042 -0.003984 6 6 0 -0.079997 0.275626 -0.639747 7 1 0 -0.147371 0.327019 -1.731310 8 1 0 0.770578 -0.839439 -0.524516 9 6 0 0.851334 1.298440 -0.020289 10 1 0 0.597985 1.477071 1.029770 11 1 0 0.776424 2.262361 -0.547577 12 6 0 2.328064 0.838708 -0.087453 13 1 0 2.695864 0.808543 -1.120592 14 1 0 2.974852 1.481234 0.518924 15 6 0 -1.298890 -0.539595 1.454802 16 1 0 -0.626953 -1.402705 1.535886 17 1 0 -0.907725 0.247142 2.108701 18 1 0 -2.287201 -0.830727 1.825341 19 8 0 -2.046863 -1.106125 -0.789752 20 1 0 -1.519267 -1.918227 -0.709928 21 8 0 2.442035 -0.456200 0.494817 22 8 0 1.799746 -1.369297 -0.389071 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6517994 0.9829749 0.8801113 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 501.9182642956 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 = 501.9032299453 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.89D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.001605965 A.U. after 18 cycles NFock= 18 Conv=0.54D-08 -V/T= 2.0067 = 0.0000 = 0.0000 = 0.5000 = 0.7585 S= 0.5043 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7585, after 0.7500 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 713 NBasis= 713 NAE= 37 NBE= 36 NFC= 0 NFV= 0 NROrb= 713 NOA= 37 NOB= 36 NVA= 676 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.14640189D+03 **** Warning!!: The largest beta MO coefficient is 0.14701432D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 Differentiating once with respect to nuclear coordinates. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 63 vectors produced by pass 0 Test12= 7.16D-14 1.45D-09 XBig12= 1.55D-01 9.44D-02. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 7.16D-14 1.45D-09 XBig12= 6.95D-03 1.99D-02. 63 vectors produced by pass 2 Test12= 7.16D-14 1.45D-09 XBig12= 3.05D-04 3.96D-03. 63 vectors produced by pass 3 Test12= 7.16D-14 1.45D-09 XBig12= 5.05D-06 2.76D-04. 63 vectors produced by pass 4 Test12= 7.16D-14 1.45D-09 XBig12= 6.28D-08 3.12D-05. 63 vectors produced by pass 5 Test12= 7.16D-14 1.45D-09 XBig12= 7.66D-10 2.62D-06. 63 vectors produced by pass 6 Test12= 7.16D-14 1.45D-09 XBig12= 9.11D-12 2.37D-07. 52 vectors produced by pass 7 Test12= 7.16D-14 1.45D-09 XBig12= 1.13D-13 2.31D-08. 19 vectors produced by pass 8 Test12= 7.16D-14 1.45D-09 XBig12= 1.96D-14 8.32D-09. 18 vectors produced by pass 9 Test12= 7.16D-14 1.45D-09 XBig12= 4.21D-14 1.15D-08. 7 vectors produced by pass 10 Test12= 7.16D-14 1.45D-09 XBig12= 6.69D-15 3.68D-09. 7 vectors produced by pass 11 Test12= 7.16D-14 1.45D-09 XBig12= 7.11D-15 4.12D-09. 7 vectors produced by pass 12 Test12= 7.16D-14 1.45D-09 XBig12= 8.32D-15 4.66D-09. 7 vectors produced by pass 13 Test12= 7.16D-14 1.45D-09 XBig12= 4.98D-15 3.21D-09. 7 vectors produced by pass 14 Test12= 7.16D-14 1.45D-09 XBig12= 1.05D-14 4.21D-09. 7 vectors produced by pass 15 Test12= 7.16D-14 1.45D-09 XBig12= 1.04D-14 4.26D-09. 7 vectors produced by pass 16 Test12= 7.16D-14 1.45D-09 XBig12= 1.27D-14 5.44D-09. 7 vectors produced by pass 17 Test12= 7.16D-14 1.45D-09 XBig12= 8.12D-15 4.45D-09. 6 vectors produced by pass 18 Test12= 7.16D-14 1.45D-09 XBig12= 8.03D-15 3.60D-09. 6 vectors produced by pass 19 Test12= 7.16D-14 1.45D-09 XBig12= 1.28D-14 5.75D-09. 6 vectors produced by pass 20 Test12= 7.16D-14 1.45D-09 XBig12= 9.88D-15 4.57D-09. 6 vectors produced by pass 21 Test12= 7.16D-14 1.45D-09 XBig12= 4.38D-15 3.71D-09. 6 vectors produced by pass 22 Test12= 7.16D-14 1.45D-09 XBig12= 2.47D-14 7.82D-09. 6 vectors produced by pass 23 Test12= 7.16D-14 1.45D-09 XBig12= 9.29D-15 4.13D-09. 6 vectors produced by pass 24 Test12= 7.16D-14 1.45D-09 XBig12= 1.19D-14 4.73D-09. 6 vectors produced by pass 25 Test12= 7.16D-14 1.45D-09 XBig12= 1.58D-14 5.09D-09. 6 vectors produced by pass 26 Test12= 7.16D-14 1.45D-09 XBig12= 1.27D-14 4.55D-09. 6 vectors produced by pass 27 Test12= 7.16D-14 1.45D-09 XBig12= 6.66D-15 4.07D-09. 6 vectors produced by pass 28 Test12= 7.16D-14 1.45D-09 XBig12= 1.24D-14 4.76D-09. 6 vectors produced by pass 29 Test12= 7.16D-14 1.45D-09 XBig12= 1.18D-14 4.83D-09. 6 vectors produced by pass 30 Test12= 7.16D-14 1.45D-09 XBig12= 9.76D-15 4.20D-09. 6 vectors produced by pass 31 Test12= 7.16D-14 1.45D-09 XBig12= 1.40D-14 4.95D-09. 6 vectors produced by pass 32 Test12= 7.16D-14 1.45D-09 XBig12= 1.03D-14 4.57D-09. 6 vectors produced by pass 33 Test12= 7.16D-14 1.45D-09 XBig12= 2.23D-14 7.11D-09. 6 vectors produced by pass 34 Test12= 7.16D-14 1.45D-09 XBig12= 9.24D-15 4.07D-09. 6 vectors produced by pass 35 Test12= 7.16D-14 1.45D-09 XBig12= 1.72D-14 7.10D-09. 6 vectors produced by pass 36 Test12= 7.16D-14 1.45D-09 XBig12= 6.45D-15 3.18D-09. 6 vectors produced by pass 37 Test12= 7.16D-14 1.45D-09 XBig12= 1.19D-14 4.42D-09. 6 vectors produced by pass 38 Test12= 7.16D-14 1.45D-09 XBig12= 9.38D-15 3.79D-09. 6 vectors produced by pass 39 Test12= 7.16D-14 1.45D-09 XBig12= 8.49D-15 3.93D-09. 6 vectors produced by pass 40 Test12= 7.16D-14 1.45D-09 XBig12= 1.07D-14 4.62D-09. 6 vectors produced by pass 41 Test12= 7.16D-14 1.45D-09 XBig12= 1.18D-14 4.28D-09. 6 vectors produced by pass 42 Test12= 7.16D-14 1.45D-09 XBig12= 9.66D-15 5.55D-09. 6 vectors produced by pass 43 Test12= 7.16D-14 1.45D-09 XBig12= 1.04D-14 4.50D-09. 6 vectors produced by pass 44 Test12= 7.16D-14 1.45D-09 XBig12= 5.83D-15 3.81D-09. 6 vectors produced by pass 45 Test12= 7.16D-14 1.45D-09 XBig12= 1.52D-14 5.03D-09. 6 vectors produced by pass 46 Test12= 7.16D-14 1.45D-09 XBig12= 5.61D-15 3.48D-09. 6 vectors produced by pass 47 Test12= 7.16D-14 1.45D-09 XBig12= 1.20D-14 5.14D-09. 5 vectors produced by pass 48 Test12= 7.16D-14 1.45D-09 XBig12= 8.07D-15 3.83D-09. 5 vectors produced by pass 49 Test12= 7.16D-14 1.45D-09 XBig12= 1.09D-14 4.54D-09. 5 vectors produced by pass 50 Test12= 7.16D-14 1.45D-09 XBig12= 9.72D-15 4.81D-09. 5 vectors produced by pass 51 Test12= 7.16D-14 1.45D-09 XBig12= 1.61D-14 6.75D-09. 5 vectors produced by pass 52 Test12= 7.16D-14 1.45D-09 XBig12= 8.20D-15 3.92D-09. 5 vectors produced by pass 53 Test12= 7.16D-14 1.45D-09 XBig12= 1.10D-14 4.57D-09. 5 vectors produced by pass 54 Test12= 7.16D-14 1.45D-09 XBig12= 1.39D-14 4.48D-09. 5 vectors produced by pass 55 Test12= 7.16D-14 1.45D-09 XBig12= 7.69D-15 3.47D-09. 5 vectors produced by pass 56 Test12= 7.16D-14 1.45D-09 XBig12= 1.12D-14 4.02D-09. 5 vectors produced by pass 57 Test12= 7.16D-14 1.45D-09 XBig12= 1.76D-14 5.29D-09. 4 vectors produced by pass 58 Test12= 7.16D-14 1.45D-09 XBig12= 6.29D-15 2.67D-09. 4 vectors produced by pass 59 Test12= 7.16D-14 1.45D-09 XBig12= 2.45D-14 5.92D-09. 4 vectors produced by pass 60 Test12= 7.16D-14 1.45D-09 XBig12= 5.14D-15 2.66D-09. 4 vectors produced by pass 61 Test12= 7.16D-14 1.45D-09 XBig12= 2.02D-14 6.20D-09. 3 vectors produced by pass 62 Test12= 7.16D-14 1.45D-09 XBig12= 5.11D-15 2.87D-09. 3 vectors produced by pass 63 Test12= 7.16D-14 1.45D-09 XBig12= 6.74D-15 3.35D-09. 3 vectors produced by pass 64 Test12= 7.16D-14 1.45D-09 XBig12= 8.73D-15 4.24D-09. 3 vectors produced by pass 65 Test12= 7.16D-14 1.45D-09 XBig12= 3.63D-15 2.44D-09. 3 vectors produced by pass 66 Test12= 7.16D-14 1.45D-09 XBig12= 1.51D-14 5.25D-09. 3 vectors produced by pass 67 Test12= 7.16D-14 1.45D-09 XBig12= 6.06D-15 3.32D-09. 3 vectors produced by pass 68 Test12= 7.16D-14 1.45D-09 XBig12= 1.19D-14 4.34D-09. 3 vectors produced by pass 69 Test12= 7.16D-14 1.45D-09 XBig12= 8.96D-15 3.97D-09. 3 vectors produced by pass 70 Test12= 7.16D-14 1.45D-09 XBig12= 9.79D-15 4.59D-09. 3 vectors produced by pass 71 Test12= 7.16D-14 1.45D-09 XBig12= 9.02D-15 4.25D-09. 2 vectors produced by pass 72 Test12= 7.16D-14 1.45D-09 XBig12= 6.09D-15 2.99D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 864 with 69 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) 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) 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) 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) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.32029 -19.30811 -19.25793 -10.36467 -10.35238 Alpha occ. eigenvalues -- -10.31998 -10.31245 -10.28655 -10.28464 -1.22978 Alpha occ. eigenvalues -- -1.12935 -0.99382 -0.92590 -0.86929 -0.79996 Alpha occ. eigenvalues -- -0.77884 -0.72179 -0.67039 -0.62403 -0.60968 Alpha occ. eigenvalues -- -0.58268 -0.55538 -0.54627 -0.53110 -0.51397 Alpha occ. eigenvalues -- -0.50119 -0.49117 -0.47825 -0.47617 -0.46215 Alpha occ. eigenvalues -- -0.44822 -0.43861 -0.42636 -0.41507 -0.37140 Alpha occ. eigenvalues -- -0.35501 -0.30458 Alpha virt. eigenvalues -- 0.02566 0.03431 0.03667 0.03961 0.05157 Alpha virt. eigenvalues -- 0.05340 0.05490 0.05823 0.06520 0.07680 Alpha virt. eigenvalues -- 0.07868 0.07999 0.08504 0.09421 0.10236 Alpha virt. eigenvalues -- 0.11003 0.11015 0.11297 0.11627 0.12283 Alpha virt. eigenvalues -- 0.12588 0.13351 0.13576 0.13845 0.14214 Alpha virt. eigenvalues -- 0.14528 0.14740 0.15223 0.15743 0.16469 Alpha virt. eigenvalues -- 0.16612 0.16997 0.17198 0.18116 0.18763 Alpha virt. eigenvalues -- 0.19056 0.19326 0.20449 0.21169 0.21716 Alpha virt. eigenvalues -- 0.22311 0.22477 0.22995 0.23509 0.24124 Alpha virt. eigenvalues -- 0.24378 0.24684 0.25119 0.25499 0.26307 Alpha virt. eigenvalues -- 0.26792 0.27480 0.27691 0.28202 0.28711 Alpha virt. eigenvalues -- 0.28817 0.28951 0.29491 0.29826 0.30499 Alpha virt. eigenvalues -- 0.31013 0.32003 0.32288 0.32863 0.33036 Alpha virt. eigenvalues -- 0.33300 0.33784 0.34404 0.34524 0.35620 Alpha virt. eigenvalues -- 0.36092 0.36442 0.36685 0.37154 0.37359 Alpha virt. eigenvalues -- 0.38084 0.38527 0.38885 0.39325 0.40030 Alpha virt. eigenvalues -- 0.40420 0.40850 0.41107 0.41288 0.41821 Alpha virt. eigenvalues -- 0.42532 0.42857 0.43213 0.43665 0.44308 Alpha virt. eigenvalues -- 0.44667 0.45030 0.45646 0.45813 0.46147 Alpha virt. eigenvalues -- 0.47480 0.47978 0.48338 0.49262 0.49439 Alpha virt. eigenvalues -- 0.49484 0.49951 0.50283 0.50616 0.50864 Alpha virt. eigenvalues -- 0.51631 0.52746 0.53112 0.53396 0.53868 Alpha virt. eigenvalues -- 0.54443 0.54686 0.55137 0.55613 0.56225 Alpha virt. eigenvalues -- 0.56538 0.56873 0.57406 0.57943 0.58280 Alpha virt. eigenvalues -- 0.59159 0.59898 0.60163 0.60474 0.61058 Alpha virt. eigenvalues -- 0.61704 0.62363 0.63214 0.63515 0.64096 Alpha virt. eigenvalues -- 0.65074 0.65207 0.65682 0.66693 0.67279 Alpha virt. eigenvalues -- 0.68378 0.69694 0.69967 0.70969 0.71142 Alpha virt. eigenvalues -- 0.71894 0.73179 0.73484 0.73733 0.74404 Alpha virt. eigenvalues -- 0.75026 0.76044 0.76433 0.77544 0.78263 Alpha virt. eigenvalues -- 0.79380 0.79474 0.80024 0.80774 0.81138 Alpha virt. eigenvalues -- 0.81738 0.82335 0.83190 0.83751 0.84705 Alpha virt. eigenvalues -- 0.85303 0.85599 0.85705 0.86165 0.87335 Alpha virt. eigenvalues -- 0.88164 0.88618 0.88694 0.89326 0.89935 Alpha virt. eigenvalues -- 0.90301 0.90951 0.92131 0.92423 0.93265 Alpha virt. eigenvalues -- 0.93797 0.94242 0.94442 0.95206 0.95662 Alpha virt. eigenvalues -- 0.96716 0.97074 0.97780 0.98072 0.98376 Alpha virt. eigenvalues -- 0.99990 1.00422 1.01054 1.01230 1.01767 Alpha virt. eigenvalues -- 1.02166 1.03024 1.03804 1.04391 1.05031 Alpha virt. eigenvalues -- 1.05214 1.05954 1.06527 1.07561 1.07637 Alpha virt. eigenvalues -- 1.08228 1.09151 1.09591 1.09833 1.10237 Alpha virt. eigenvalues -- 1.10764 1.11397 1.12006 1.13033 1.13613 Alpha virt. eigenvalues -- 1.14407 1.15309 1.15974 1.16687 1.17323 Alpha virt. eigenvalues -- 1.18008 1.18689 1.19687 1.20225 1.21085 Alpha virt. eigenvalues -- 1.21311 1.21913 1.22898 1.23195 1.24177 Alpha virt. eigenvalues -- 1.24637 1.25959 1.26691 1.27415 1.28305 Alpha virt. eigenvalues -- 1.29196 1.29907 1.30256 1.31361 1.32023 Alpha virt. eigenvalues -- 1.32536 1.32779 1.34192 1.34728 1.35252 Alpha virt. eigenvalues -- 1.35866 1.37735 1.37953 1.38422 1.39306 Alpha virt. eigenvalues -- 1.39977 1.40529 1.40865 1.41547 1.42381 Alpha virt. eigenvalues -- 1.42816 1.43477 1.44553 1.44756 1.45603 Alpha virt. eigenvalues -- 1.46806 1.47190 1.48039 1.48684 1.49981 Alpha virt. eigenvalues -- 1.50403 1.51775 1.52282 1.52515 1.53158 Alpha virt. eigenvalues -- 1.54024 1.54432 1.55490 1.56107 1.56381 Alpha virt. eigenvalues -- 1.57081 1.58645 1.59078 1.59796 1.60074 Alpha virt. eigenvalues -- 1.60569 1.60978 1.62091 1.62643 1.62909 Alpha virt. eigenvalues -- 1.63528 1.64056 1.65151 1.65265 1.65587 Alpha virt. eigenvalues -- 1.67133 1.67401 1.68776 1.69460 1.69960 Alpha virt. eigenvalues -- 1.70686 1.70999 1.71659 1.72599 1.73486 Alpha virt. eigenvalues -- 1.73913 1.74325 1.74450 1.75894 1.75995 Alpha virt. eigenvalues -- 1.77055 1.77851 1.78958 1.79957 1.80858 Alpha virt. eigenvalues -- 1.81322 1.82167 1.82494 1.84227 1.84568 Alpha virt. eigenvalues -- 1.85228 1.85331 1.85634 1.86820 1.88001 Alpha virt. eigenvalues -- 1.88450 1.89045 1.90725 1.91257 1.92597 Alpha virt. eigenvalues -- 1.93197 1.93617 1.94742 1.95941 1.96405 Alpha virt. eigenvalues -- 1.97133 1.99314 2.00077 2.00511 2.01043 Alpha virt. eigenvalues -- 2.02553 2.03834 2.04611 2.05965 2.06648 Alpha virt. eigenvalues -- 2.07120 2.08914 2.09268 2.10377 2.11405 Alpha virt. eigenvalues -- 2.12561 2.13419 2.14535 2.15937 2.16946 Alpha virt. eigenvalues -- 2.17518 2.18390 2.18894 2.20179 2.21146 Alpha virt. eigenvalues -- 2.22468 2.22824 2.24099 2.25178 2.27111 Alpha virt. eigenvalues -- 2.27795 2.29340 2.30397 2.30831 2.32283 Alpha virt. eigenvalues -- 2.32547 2.33244 2.34031 2.36001 2.37632 Alpha virt. eigenvalues -- 2.38960 2.39455 2.40975 2.42643 2.43710 Alpha virt. eigenvalues -- 2.44769 2.45762 2.47621 2.48039 2.50348 Alpha virt. eigenvalues -- 2.50831 2.51966 2.54387 2.57708 2.58352 Alpha virt. eigenvalues -- 2.59218 2.60235 2.61462 2.63950 2.64749 Alpha virt. eigenvalues -- 2.68204 2.68740 2.70163 2.75421 2.76768 Alpha virt. eigenvalues -- 2.77666 2.78428 2.79286 2.81361 2.85124 Alpha virt. eigenvalues -- 2.86441 2.87540 2.88589 2.91613 2.91958 Alpha virt. eigenvalues -- 2.93302 2.94640 2.96669 2.98653 3.01086 Alpha virt. eigenvalues -- 3.02353 3.05088 3.06135 3.07368 3.08503 Alpha virt. eigenvalues -- 3.12030 3.12457 3.17543 3.18265 3.18894 Alpha virt. eigenvalues -- 3.22097 3.24173 3.25499 3.27041 3.28996 Alpha virt. eigenvalues -- 3.30453 3.30504 3.32705 3.35571 3.36552 Alpha virt. eigenvalues -- 3.36846 3.38217 3.40514 3.41811 3.43707 Alpha virt. eigenvalues -- 3.44308 3.45033 3.46272 3.48027 3.48637 Alpha virt. eigenvalues -- 3.50187 3.51055 3.52109 3.52780 3.54661 Alpha virt. eigenvalues -- 3.55155 3.55901 3.56427 3.57117 3.58830 Alpha virt. eigenvalues -- 3.59270 3.61852 3.62062 3.63027 3.64097 Alpha virt. eigenvalues -- 3.65429 3.66386 3.66604 3.67259 3.68337 Alpha virt. eigenvalues -- 3.69231 3.70613 3.71613 3.73695 3.76160 Alpha virt. eigenvalues -- 3.76348 3.76976 3.77568 3.78573 3.80152 Alpha virt. eigenvalues -- 3.80778 3.81297 3.82893 3.84720 3.85347 Alpha virt. eigenvalues -- 3.86685 3.87366 3.88165 3.88678 3.90915 Alpha virt. eigenvalues -- 3.91860 3.93309 3.93686 3.94319 3.96348 Alpha virt. eigenvalues -- 3.97707 3.99142 3.99376 4.01020 4.02285 Alpha virt. eigenvalues -- 4.02789 4.04053 4.05377 4.06041 4.07847 Alpha virt. eigenvalues -- 4.09316 4.09633 4.10948 4.11736 4.13207 Alpha virt. eigenvalues -- 4.13436 4.14899 4.16174 4.17164 4.19077 Alpha virt. eigenvalues -- 4.19649 4.21126 4.23175 4.23995 4.25414 Alpha virt. eigenvalues -- 4.25684 4.27057 4.27537 4.28785 4.29377 Alpha virt. eigenvalues -- 4.31843 4.34333 4.34760 4.36747 4.38276 Alpha virt. eigenvalues -- 4.39924 4.41307 4.43607 4.45062 4.46060 Alpha virt. eigenvalues -- 4.46778 4.48178 4.49904 4.50071 4.52031 Alpha virt. eigenvalues -- 4.54618 4.55703 4.57024 4.58530 4.58933 Alpha virt. eigenvalues -- 4.61078 4.61773 4.63621 4.63958 4.65383 Alpha virt. eigenvalues -- 4.66413 4.67176 4.67765 4.69856 4.70854 Alpha virt. eigenvalues -- 4.73293 4.74576 4.76012 4.76301 4.77233 Alpha virt. eigenvalues -- 4.80549 4.81900 4.84329 4.85056 4.86003 Alpha virt. eigenvalues -- 4.87025 4.87703 4.90039 4.92539 4.93289 Alpha virt. eigenvalues -- 4.95308 4.95919 4.98525 5.00718 5.01711 Alpha virt. eigenvalues -- 5.02193 5.03148 5.05437 5.05828 5.06937 Alpha virt. eigenvalues -- 5.09517 5.10153 5.12222 5.12791 5.14157 Alpha virt. eigenvalues -- 5.14971 5.15083 5.16337 5.16679 5.19367 Alpha virt. eigenvalues -- 5.20117 5.24446 5.26713 5.27523 5.28008 Alpha virt. eigenvalues -- 5.28622 5.29335 5.31679 5.33573 5.34079 Alpha virt. eigenvalues -- 5.34354 5.35901 5.36773 5.40507 5.42553 Alpha virt. eigenvalues -- 5.43672 5.45866 5.47802 5.50908 5.52363 Alpha virt. eigenvalues -- 5.53495 5.55100 5.55719 5.58330 5.60871 Alpha virt. eigenvalues -- 5.63220 5.63620 5.68965 5.73300 5.75151 Alpha virt. eigenvalues -- 5.78734 5.79694 5.81260 5.83062 5.85852 Alpha virt. eigenvalues -- 5.86866 5.91381 5.92090 5.96189 5.96766 Alpha virt. eigenvalues -- 6.00109 6.02304 6.03278 6.07001 6.11120 Alpha virt. eigenvalues -- 6.13707 6.19225 6.27343 6.30571 6.38901 Alpha virt. eigenvalues -- 6.44483 6.45483 6.49713 6.51365 6.58023 Alpha virt. eigenvalues -- 6.59206 6.61453 6.63282 6.64927 6.66728 Alpha virt. eigenvalues -- 6.67028 6.68724 6.71736 6.73222 6.75721 Alpha virt. eigenvalues -- 6.77583 6.78816 6.89709 6.93862 6.96461 Alpha virt. eigenvalues -- 6.99538 7.02214 7.03082 7.04647 7.08195 Alpha virt. eigenvalues -- 7.11686 7.15811 7.19728 7.27566 7.32858 Alpha virt. eigenvalues -- 7.33390 7.37305 7.46218 7.52130 7.55881 Alpha virt. eigenvalues -- 7.64640 7.79246 7.92525 7.92927 8.01047 Alpha virt. eigenvalues -- 8.28807 8.38671 14.16155 14.51996 16.43503 Alpha virt. eigenvalues -- 16.99600 17.37520 17.83020 17.95860 18.29107 Alpha virt. eigenvalues -- 19.34317 Beta occ. eigenvalues -- -19.31883 -19.29871 -19.25788 -10.36490 -10.35188 Beta occ. eigenvalues -- -10.31267 -10.31202 -10.28587 -10.28449 -1.21868 Beta occ. eigenvalues -- -1.12880 -0.97696 -0.91563 -0.86571 -0.79854 Beta occ. eigenvalues -- -0.76584 -0.71608 -0.66319 -0.61166 -0.60379 Beta occ. eigenvalues -- -0.57881 -0.54850 -0.54375 -0.52780 -0.50309 Beta occ. eigenvalues -- -0.49205 -0.48383 -0.47503 -0.46116 -0.45808 Beta occ. eigenvalues -- -0.44620 -0.43383 -0.41716 -0.39996 -0.36905 Beta occ. eigenvalues -- -0.33945 Beta virt. eigenvalues -- -0.04527 0.02749 0.03516 0.03726 0.04070 Beta virt. eigenvalues -- 0.05274 0.05407 0.05630 0.05923 0.06595 Beta virt. eigenvalues -- 0.07755 0.07934 0.08137 0.08697 0.09675 Beta virt. eigenvalues -- 0.10346 0.11105 0.11140 0.11378 0.11709 Beta virt. eigenvalues -- 0.12454 0.12782 0.13459 0.13769 0.13939 Beta virt. eigenvalues -- 0.14360 0.14635 0.14857 0.15307 0.15865 Beta virt. eigenvalues -- 0.16555 0.16683 0.17089 0.17334 0.18199 Beta virt. eigenvalues -- 0.18871 0.19176 0.19469 0.20654 0.21318 Beta virt. eigenvalues -- 0.22017 0.22435 0.22638 0.23175 0.23668 Beta virt. eigenvalues -- 0.24256 0.24540 0.24885 0.25281 0.25689 Beta virt. eigenvalues -- 0.26466 0.26931 0.27668 0.27811 0.28437 Beta virt. eigenvalues -- 0.28845 0.28998 0.29208 0.29618 0.30030 Beta virt. eigenvalues -- 0.30617 0.31177 0.32185 0.32527 0.32970 Beta virt. eigenvalues -- 0.33166 0.33423 0.34009 0.34484 0.34717 Beta virt. eigenvalues -- 0.35688 0.36167 0.36527 0.36767 0.37285 Beta virt. eigenvalues -- 0.37651 0.38227 0.38638 0.38965 0.39522 Beta virt. eigenvalues -- 0.40179 0.40741 0.41017 0.41243 0.41691 Beta virt. eigenvalues -- 0.42072 0.42738 0.43009 0.43379 0.43748 Beta virt. eigenvalues -- 0.44545 0.44849 0.45145 0.45756 0.45910 Beta virt. eigenvalues -- 0.46242 0.47699 0.48060 0.48484 0.49347 Beta virt. eigenvalues -- 0.49510 0.49637 0.50066 0.50521 0.50744 Beta virt. eigenvalues -- 0.51097 0.51800 0.52847 0.53237 0.53462 Beta virt. eigenvalues -- 0.53945 0.54491 0.54766 0.55378 0.55715 Beta virt. eigenvalues -- 0.56308 0.56689 0.57097 0.57469 0.58118 Beta virt. eigenvalues -- 0.58386 0.59326 0.59952 0.60413 0.60767 Beta virt. eigenvalues -- 0.61143 0.61806 0.62531 0.63257 0.63678 Beta virt. eigenvalues -- 0.64155 0.65205 0.65290 0.65786 0.66756 Beta virt. eigenvalues -- 0.67441 0.68471 0.69786 0.70061 0.71054 Beta virt. eigenvalues -- 0.71192 0.72024 0.73290 0.73522 0.73895 Beta virt. eigenvalues -- 0.74470 0.75173 0.76174 0.76609 0.77653 Beta virt. eigenvalues -- 0.78362 0.79482 0.79551 0.80129 0.80848 Beta virt. eigenvalues -- 0.81221 0.81849 0.82404 0.83275 0.83870 Beta virt. eigenvalues -- 0.84754 0.85372 0.85701 0.85794 0.86265 Beta virt. eigenvalues -- 0.87430 0.88259 0.88671 0.88804 0.89389 Beta virt. eigenvalues -- 0.90012 0.90473 0.91011 0.92203 0.92545 Beta virt. eigenvalues -- 0.93391 0.93909 0.94318 0.94526 0.95271 Beta virt. eigenvalues -- 0.95836 0.96834 0.97248 0.97951 0.98180 Beta virt. eigenvalues -- 0.98481 1.00035 1.00529 1.01133 1.01320 Beta virt. eigenvalues -- 1.01859 1.02313 1.03104 1.03885 1.04547 Beta virt. eigenvalues -- 1.05138 1.05335 1.06070 1.06586 1.07622 Beta virt. eigenvalues -- 1.07703 1.08323 1.09303 1.09669 1.09988 Beta virt. eigenvalues -- 1.10313 1.10921 1.11478 1.12051 1.13101 Beta virt. eigenvalues -- 1.13748 1.14506 1.15430 1.16051 1.16726 Beta virt. eigenvalues -- 1.17444 1.18118 1.18765 1.19790 1.20326 Beta virt. eigenvalues -- 1.21128 1.21363 1.22022 1.22956 1.23300 Beta virt. eigenvalues -- 1.24256 1.24693 1.26014 1.26734 1.27534 Beta virt. eigenvalues -- 1.28412 1.29337 1.30009 1.30308 1.31441 Beta virt. eigenvalues -- 1.32159 1.32657 1.32879 1.34283 1.34892 Beta virt. eigenvalues -- 1.35388 1.35984 1.37829 1.38000 1.38479 Beta virt. eigenvalues -- 1.39360 1.40034 1.40545 1.40960 1.41648 Beta virt. eigenvalues -- 1.42449 1.42911 1.43666 1.44655 1.44832 Beta virt. eigenvalues -- 1.45736 1.46940 1.47296 1.48164 1.48771 Beta virt. eigenvalues -- 1.50068 1.50480 1.51885 1.52385 1.52616 Beta virt. eigenvalues -- 1.53304 1.54090 1.54537 1.55697 1.56236 Beta virt. eigenvalues -- 1.56491 1.57194 1.58760 1.59152 1.59903 Beta virt. eigenvalues -- 1.60149 1.60742 1.61136 1.62193 1.62711 Beta virt. eigenvalues -- 1.63040 1.63587 1.64169 1.65262 1.65493 Beta virt. eigenvalues -- 1.65834 1.67187 1.67520 1.69012 1.69533 Beta virt. eigenvalues -- 1.70058 1.70791 1.71170 1.71797 1.72815 Beta virt. eigenvalues -- 1.73588 1.74199 1.74445 1.74600 1.76008 Beta virt. eigenvalues -- 1.76252 1.77221 1.77961 1.79156 1.80210 Beta virt. eigenvalues -- 1.80983 1.81477 1.82357 1.82665 1.84416 Beta virt. eigenvalues -- 1.84781 1.85356 1.85456 1.85803 1.87067 Beta virt. eigenvalues -- 1.88230 1.88606 1.89149 1.90901 1.91438 Beta virt. eigenvalues -- 1.92762 1.93463 1.93766 1.94887 1.96111 Beta virt. eigenvalues -- 1.96683 1.97314 1.99431 2.00204 2.00697 Beta virt. eigenvalues -- 2.01168 2.02731 2.03967 2.04707 2.06118 Beta virt. eigenvalues -- 2.06859 2.07309 2.09138 2.09438 2.10567 Beta virt. eigenvalues -- 2.11669 2.12852 2.13592 2.14640 2.16077 Beta virt. eigenvalues -- 2.17127 2.17761 2.18660 2.19202 2.20312 Beta virt. eigenvalues -- 2.21380 2.22643 2.23046 2.24309 2.25311 Beta virt. eigenvalues -- 2.27343 2.28029 2.29595 2.30539 2.31105 Beta virt. eigenvalues -- 2.32533 2.32906 2.33394 2.34331 2.36207 Beta virt. eigenvalues -- 2.37935 2.39150 2.39858 2.41139 2.42792 Beta virt. eigenvalues -- 2.43987 2.44993 2.45963 2.47766 2.48337 Beta virt. eigenvalues -- 2.50572 2.51178 2.52364 2.54692 2.58120 Beta virt. eigenvalues -- 2.58728 2.59466 2.60562 2.61661 2.64094 Beta virt. eigenvalues -- 2.65028 2.68465 2.68921 2.70383 2.75616 Beta virt. eigenvalues -- 2.77044 2.77849 2.78728 2.79515 2.81543 Beta virt. eigenvalues -- 2.85355 2.86604 2.87884 2.88849 2.91800 Beta virt. eigenvalues -- 2.92210 2.93654 2.94878 2.96906 2.98792 Beta virt. eigenvalues -- 3.01380 3.02556 3.05315 3.06410 3.07729 Beta virt. eigenvalues -- 3.08857 3.12441 3.12851 3.17790 3.18437 Beta virt. eigenvalues -- 3.19248 3.22514 3.24568 3.25901 3.27335 Beta virt. eigenvalues -- 3.29284 3.30603 3.30760 3.32941 3.35829 Beta virt. eigenvalues -- 3.36877 3.37126 3.38610 3.40839 3.42151 Beta virt. eigenvalues -- 3.44061 3.44496 3.45274 3.46621 3.48254 Beta virt. eigenvalues -- 3.48856 3.50311 3.51311 3.52308 3.52975 Beta virt. eigenvalues -- 3.54913 3.55289 3.56003 3.56637 3.57715 Beta virt. eigenvalues -- 3.59393 3.59513 3.62128 3.62217 3.63226 Beta virt. eigenvalues -- 3.64331 3.65607 3.66841 3.66987 3.67408 Beta virt. eigenvalues -- 3.68767 3.69563 3.70980 3.72016 3.73934 Beta virt. eigenvalues -- 3.76277 3.76627 3.77481 3.77800 3.78796 Beta virt. eigenvalues -- 3.80401 3.80932 3.81544 3.83265 3.84980 Beta virt. eigenvalues -- 3.85715 3.86982 3.87496 3.88376 3.89056 Beta virt. eigenvalues -- 3.91371 3.92137 3.93536 3.93981 3.94662 Beta virt. eigenvalues -- 3.96538 3.97940 3.99326 3.99888 4.01422 Beta virt. eigenvalues -- 4.02524 4.03137 4.04538 4.05719 4.06696 Beta virt. eigenvalues -- 4.08128 4.09437 4.09872 4.11087 4.12040 Beta virt. eigenvalues -- 4.13466 4.14019 4.15251 4.16466 4.17627 Beta virt. eigenvalues -- 4.19177 4.20109 4.21285 4.23661 4.24224 Beta virt. eigenvalues -- 4.25768 4.25998 4.27218 4.27778 4.29064 Beta virt. eigenvalues -- 4.29602 4.32047 4.34705 4.34969 4.37068 Beta virt. eigenvalues -- 4.38497 4.40234 4.41550 4.43706 4.45299 Beta virt. eigenvalues -- 4.46316 4.47021 4.48280 4.50030 4.50304 Beta virt. eigenvalues -- 4.52301 4.54773 4.55888 4.57171 4.58681 Beta virt. eigenvalues -- 4.59116 4.61452 4.61853 4.63773 4.64044 Beta virt. eigenvalues -- 4.65523 4.66743 4.67310 4.67886 4.70097 Beta virt. eigenvalues -- 4.71119 4.73619 4.74855 4.76201 4.76417 Beta virt. eigenvalues -- 4.77657 4.80655 4.82140 4.84588 4.85282 Beta virt. eigenvalues -- 4.86210 4.87346 4.88149 4.90134 4.92737 Beta virt. eigenvalues -- 4.93480 4.95603 4.96144 4.98910 5.00933 Beta virt. eigenvalues -- 5.01905 5.02484 5.03390 5.05650 5.06118 Beta virt. eigenvalues -- 5.07176 5.09603 5.10350 5.12399 5.12988 Beta virt. eigenvalues -- 5.14264 5.15164 5.15311 5.16543 5.16898 Beta virt. eigenvalues -- 5.19594 5.20356 5.24709 5.26995 5.27725 Beta virt. eigenvalues -- 5.28223 5.28854 5.29536 5.31908 5.33629 Beta virt. eigenvalues -- 5.34263 5.34541 5.36055 5.36951 5.40731 Beta virt. eigenvalues -- 5.42838 5.43756 5.46150 5.48104 5.51109 Beta virt. eigenvalues -- 5.52511 5.53705 5.55410 5.55823 5.58474 Beta virt. eigenvalues -- 5.61448 5.63476 5.63880 5.69399 5.73524 Beta virt. eigenvalues -- 5.76195 5.79100 5.79992 5.81731 5.83287 Beta virt. eigenvalues -- 5.86130 5.86952 5.91541 5.92292 5.96387 Beta virt. eigenvalues -- 5.96908 6.00273 6.02444 6.03516 6.07161 Beta virt. eigenvalues -- 6.11311 6.13884 6.19675 6.27731 6.31326 Beta virt. eigenvalues -- 6.39953 6.45238 6.45785 6.50183 6.51560 Beta virt. eigenvalues -- 6.58276 6.59546 6.61589 6.64214 6.65210 Beta virt. eigenvalues -- 6.66847 6.67202 6.68992 6.71920 6.74187 Beta virt. eigenvalues -- 6.76238 6.77885 6.78999 6.91418 6.94182 Beta virt. eigenvalues -- 6.97213 7.00593 7.02703 7.03194 7.04931 Beta virt. eigenvalues -- 7.09501 7.12534 7.15998 7.21095 7.28484 Beta virt. eigenvalues -- 7.33406 7.34389 7.38398 7.47534 7.52203 Beta virt. eigenvalues -- 7.57473 7.64737 7.80638 7.92630 7.94528 Beta virt. eigenvalues -- 8.02920 8.28827 8.39171 14.17092 14.52477 Beta virt. eigenvalues -- 16.43561 16.99735 17.37736 17.83136 17.96356 Beta virt. eigenvalues -- 18.29150 19.34747 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.875262 0.412808 0.513647 0.442349 -0.742387 -0.082537 2 H 0.412808 0.359883 0.008355 0.000028 -0.085715 0.006260 3 H 0.513647 0.008355 0.403392 -0.003413 -0.090193 -0.043766 4 H 0.442349 0.000028 -0.003413 0.386765 -0.053168 0.001145 5 C -0.742387 -0.085715 -0.090193 -0.053168 5.930175 -0.064003 6 C -0.082537 0.006260 -0.043766 0.001145 -0.064003 6.811769 7 H -0.072656 -0.002755 -0.021863 -0.001804 -0.184287 0.276574 8 H 0.039373 0.005084 0.004592 0.000303 -0.113791 0.042559 9 C -0.023583 -0.004854 -0.005874 0.005082 0.221568 -0.296339 10 H -0.005981 -0.000349 -0.001886 0.001360 0.039761 -0.060711 11 H -0.009255 -0.006727 -0.001275 0.000386 0.017180 -0.020557 12 C -0.003344 0.005594 0.001539 -0.000869 -0.032231 0.121462 13 H -0.000142 0.000388 0.000593 -0.000090 0.006329 -0.017001 14 H 0.001482 0.000593 -0.000020 -0.000019 -0.010183 0.015061 15 C -0.059542 -0.025649 0.004984 -0.023667 -0.063429 -0.086640 16 H 0.014860 -0.003415 0.001473 0.000733 -0.071171 -0.030851 17 H -0.027479 0.001996 -0.002952 -0.003592 0.030329 -0.027565 18 H -0.028952 -0.001284 -0.002053 -0.007267 -0.064397 -0.011472 19 O 0.035793 0.002884 0.028016 0.018154 -0.589932 0.101416 20 H -0.035998 -0.000302 -0.005279 -0.003450 0.015580 0.004658 21 O -0.002614 -0.001568 -0.000144 0.000092 0.005597 0.042978 22 O -0.003220 0.000311 -0.000260 -0.000136 -0.000991 -0.143434 7 8 9 10 11 12 1 C -0.072656 0.039373 -0.023583 -0.005981 -0.009255 -0.003344 2 H -0.002755 0.005084 -0.004854 -0.000349 -0.006727 0.005594 3 H -0.021863 0.004592 -0.005874 -0.001886 -0.001275 0.001539 4 H -0.001804 0.000303 0.005082 0.001360 0.000386 -0.000869 5 C -0.184287 -0.113791 0.221568 0.039761 0.017180 -0.032231 6 C 0.276574 0.042559 -0.296339 -0.060711 -0.020557 0.121462 7 H 0.879122 -0.175014 -0.148614 0.008253 -0.024842 -0.005389 8 H -0.175014 0.793216 0.068946 -0.045239 0.023337 -0.085977 9 C -0.148614 0.068946 5.932888 0.390846 0.473558 -0.089471 10 H 0.008253 -0.045239 0.390846 0.440566 -0.048521 0.001066 11 H -0.024842 0.023337 0.473558 -0.048521 0.471879 -0.121635 12 C -0.005389 -0.085977 -0.089471 0.001066 -0.121635 5.768484 13 H -0.008549 -0.011395 -0.011161 0.017369 -0.029967 0.435268 14 H -0.003594 0.022042 -0.040322 -0.035025 0.007926 0.369611 15 C 0.023978 -0.046681 -0.026774 0.011397 0.000060 -0.011352 16 H 0.007196 -0.053356 0.009963 0.004167 0.000492 0.000908 17 H 0.011882 0.008583 -0.012739 -0.005584 -0.000862 0.000718 18 H 0.000924 -0.005607 0.006695 0.002106 -0.000250 -0.000232 19 O 0.009720 0.042574 -0.012751 -0.003251 0.000868 0.005885 20 H 0.021943 -0.030733 0.005730 0.001165 0.000106 -0.001808 21 O 0.027491 -0.081388 0.025983 0.001604 0.006181 -0.061380 22 O -0.042600 -0.010300 0.013599 -0.000870 0.006198 -0.019432 13 14 15 16 17 18 1 C -0.000142 0.001482 -0.059542 0.014860 -0.027479 -0.028952 2 H 0.000388 0.000593 -0.025649 -0.003415 0.001996 -0.001284 3 H 0.000593 -0.000020 0.004984 0.001473 -0.002952 -0.002053 4 H -0.000090 -0.000019 -0.023667 0.000733 -0.003592 -0.007267 5 C 0.006329 -0.010183 -0.063429 -0.071171 0.030329 -0.064397 6 C -0.017001 0.015061 -0.086640 -0.030851 -0.027565 -0.011472 7 H -0.008549 -0.003594 0.023978 0.007196 0.011882 0.000924 8 H -0.011395 0.022042 -0.046681 -0.053356 0.008583 -0.005607 9 C -0.011161 -0.040322 -0.026774 0.009963 -0.012739 0.006695 10 H 0.017369 -0.035025 0.011397 0.004167 -0.005584 0.002106 11 H -0.029967 0.007926 0.000060 0.000492 -0.000862 -0.000250 12 C 0.435268 0.369611 -0.011352 0.000908 0.000718 -0.000232 13 H 0.445916 -0.051790 0.000642 0.000091 -0.001252 0.000316 14 H -0.051790 0.447359 -0.002623 -0.000475 0.000928 -0.000395 15 C 0.000642 -0.002623 6.347379 0.424956 0.335984 0.474984 16 H 0.000091 -0.000475 0.424956 0.414638 -0.012577 -0.000979 17 H -0.001252 0.000928 0.335984 -0.012577 0.390748 -0.015156 18 H 0.000316 -0.000395 0.474984 -0.000979 -0.015156 0.422692 19 O -0.000237 0.000395 0.009343 0.010504 -0.006905 0.011038 20 H -0.000338 -0.000390 0.019786 0.009291 -0.003640 0.011475 21 O -0.023110 0.019386 0.012011 0.011789 0.001409 -0.000921 22 O -0.005461 0.000952 -0.003904 0.005038 0.005402 0.001542 19 20 21 22 1 C 0.035793 -0.035998 -0.002614 -0.003220 2 H 0.002884 -0.000302 -0.001568 0.000311 3 H 0.028016 -0.005279 -0.000144 -0.000260 4 H 0.018154 -0.003450 0.000092 -0.000136 5 C -0.589932 0.015580 0.005597 -0.000991 6 C 0.101416 0.004658 0.042978 -0.143434 7 H 0.009720 0.021943 0.027491 -0.042600 8 H 0.042574 -0.030733 -0.081388 -0.010300 9 C -0.012751 0.005730 0.025983 0.013599 10 H -0.003251 0.001165 0.001604 -0.000870 11 H 0.000868 0.000106 0.006181 0.006198 12 C 0.005885 -0.001808 -0.061380 -0.019432 13 H -0.000237 -0.000338 -0.023110 -0.005461 14 H 0.000395 -0.000390 0.019386 0.000952 15 C 0.009343 0.019786 0.012011 -0.003904 16 H 0.010504 0.009291 0.011789 0.005038 17 H -0.006905 -0.003640 0.001409 0.005402 18 H 0.011038 0.011475 -0.000921 0.001542 19 O 9.097039 0.159731 -0.001274 0.006833 20 H 0.159731 0.667952 0.000392 0.000568 21 O -0.001274 0.000392 8.648555 -0.212140 22 O 0.006833 0.000568 -0.212140 8.936582 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.058051 0.001962 0.002928 0.003085 -0.005378 0.002234 2 H 0.001962 -0.000077 0.000902 -0.000258 -0.001841 -0.000684 3 H 0.002928 0.000902 0.008875 -0.003367 -0.001546 -0.012219 4 H 0.003085 -0.000258 -0.003367 0.007539 0.001956 0.002808 5 C -0.005378 -0.001841 -0.001546 0.001956 -0.003773 -0.040903 6 C 0.002234 -0.000684 -0.012219 0.002808 -0.040903 0.918264 7 H -0.004210 0.000075 -0.000184 -0.000692 0.001209 0.037000 8 H -0.001758 0.000179 -0.000872 0.000247 0.004803 -0.067938 9 C -0.000951 -0.000906 0.001134 -0.000292 0.013928 -0.086908 10 H 0.000293 0.000450 -0.000009 -0.000154 0.001699 -0.008752 11 H -0.000886 -0.001189 0.000033 0.000084 0.000763 -0.010565 12 C 0.000671 0.000154 0.000091 -0.000014 -0.002002 0.035678 13 H 0.000014 0.000027 0.000062 -0.000025 0.000013 -0.005956 14 H 0.000073 0.000062 0.000003 0.000000 0.000646 -0.003518 15 C -0.003775 0.000042 0.000538 -0.000511 -0.002048 0.010536 16 H 0.000706 -0.000084 0.000478 -0.000429 -0.008129 0.015502 17 H -0.002771 -0.000164 -0.000461 0.000291 0.000552 -0.008587 18 H 0.000492 0.000167 -0.000221 0.000051 0.002074 -0.000678 19 O -0.004224 -0.000124 0.000389 -0.000889 0.000859 -0.000103 20 H -0.000215 0.000103 -0.000166 -0.000005 -0.002699 -0.001253 21 O -0.000337 -0.000136 0.000004 -0.000003 -0.004826 0.035503 22 O 0.000425 0.000239 0.000078 -0.000021 0.008338 -0.133289 7 8 9 10 11 12 1 C -0.004210 -0.001758 -0.000951 0.000293 -0.000886 0.000671 2 H 0.000075 0.000179 -0.000906 0.000450 -0.001189 0.000154 3 H -0.000184 -0.000872 0.001134 -0.000009 0.000033 0.000091 4 H -0.000692 0.000247 -0.000292 -0.000154 0.000084 -0.000014 5 C 0.001209 0.004803 0.013928 0.001699 0.000763 -0.002002 6 C 0.037000 -0.067938 -0.086908 -0.008752 -0.010565 0.035678 7 H -0.049276 0.015692 0.008822 -0.001127 0.002606 -0.003294 8 H 0.015692 -0.088100 0.009385 0.003460 -0.004885 -0.008329 9 C 0.008822 0.009385 0.002444 -0.000164 0.023301 -0.011626 10 H -0.001127 0.003460 -0.000164 -0.000966 -0.002799 -0.000439 11 H 0.002606 -0.004885 0.023301 -0.002799 0.042463 -0.008657 12 C -0.003294 -0.008329 -0.011626 -0.000439 -0.008657 0.064474 13 H 0.000718 0.002106 0.001239 0.000469 -0.002506 -0.001944 14 H -0.000310 0.001129 0.000670 0.001845 -0.003231 -0.001138 15 C -0.000251 -0.003053 -0.000976 -0.001585 0.001194 0.000088 16 H -0.000681 0.000677 -0.001742 -0.001112 0.000581 0.001225 17 H -0.000253 0.002129 0.001262 0.001172 -0.000347 -0.001138 18 H 0.000022 0.000145 -0.000090 0.000195 -0.000108 -0.000019 19 O 0.001673 0.000160 0.000280 0.000009 0.000031 -0.000009 20 H -0.000446 0.000319 -0.000027 0.000007 0.000040 0.000031 21 O -0.000329 -0.004285 -0.007999 -0.003969 0.002935 -0.010105 22 O -0.000591 -0.006219 0.022594 0.004845 -0.003203 -0.012441 13 14 15 16 17 18 1 C 0.000014 0.000073 -0.003775 0.000706 -0.002771 0.000492 2 H 0.000027 0.000062 0.000042 -0.000084 -0.000164 0.000167 3 H 0.000062 0.000003 0.000538 0.000478 -0.000461 -0.000221 4 H -0.000025 0.000000 -0.000511 -0.000429 0.000291 0.000051 5 C 0.000013 0.000646 -0.002048 -0.008129 0.000552 0.002074 6 C -0.005956 -0.003518 0.010536 0.015502 -0.008587 -0.000678 7 H 0.000718 -0.000310 -0.000251 -0.000681 -0.000253 0.000022 8 H 0.002106 0.001129 -0.003053 0.000677 0.002129 0.000145 9 C 0.001239 0.000670 -0.000976 -0.001742 0.001262 -0.000090 10 H 0.000469 0.001845 -0.001585 -0.001112 0.001172 0.000195 11 H -0.002506 -0.003231 0.001194 0.000581 -0.000347 -0.000108 12 C -0.001944 -0.001138 0.000088 0.001225 -0.001138 -0.000019 13 H 0.000039 0.001541 0.000000 -0.000031 -0.000007 -0.000003 14 H 0.001541 -0.001548 -0.000294 -0.000266 0.000063 0.000036 15 C 0.000000 -0.000294 0.013798 0.004723 -0.002038 -0.002459 16 H -0.000031 -0.000266 0.004723 0.002090 -0.004389 0.000655 17 H -0.000007 0.000063 -0.002038 -0.004389 0.009008 0.000695 18 H -0.000003 0.000036 -0.002459 0.000655 0.000695 -0.001605 19 O 0.000027 -0.000012 0.001167 0.000777 0.000375 -0.000509 20 H -0.000032 -0.000007 -0.000529 -0.000974 0.000180 0.000436 21 O -0.002267 0.000517 0.001493 0.001649 -0.000804 -0.000097 22 O 0.004801 0.001094 -0.003829 -0.005051 0.001540 0.000228 19 20 21 22 1 C -0.004224 -0.000215 -0.000337 0.000425 2 H -0.000124 0.000103 -0.000136 0.000239 3 H 0.000389 -0.000166 0.000004 0.000078 4 H -0.000889 -0.000005 -0.000003 -0.000021 5 C 0.000859 -0.002699 -0.004826 0.008338 6 C -0.000103 -0.001253 0.035503 -0.133289 7 H 0.001673 -0.000446 -0.000329 -0.000591 8 H 0.000160 0.000319 -0.004285 -0.006219 9 C 0.000280 -0.000027 -0.007999 0.022594 10 H 0.000009 0.000007 -0.003969 0.004845 11 H 0.000031 0.000040 0.002935 -0.003203 12 C -0.000009 0.000031 -0.010105 -0.012441 13 H 0.000027 -0.000032 -0.002267 0.004801 14 H -0.000012 -0.000007 0.000517 0.001094 15 C 0.001167 -0.000529 0.001493 -0.003829 16 H 0.000777 -0.000974 0.001649 -0.005051 17 H 0.000375 0.000180 -0.000804 0.001540 18 H -0.000509 0.000436 -0.000097 0.000228 19 O 0.001608 0.000024 0.000063 -0.000163 20 H 0.000024 0.002068 -0.000246 0.001214 21 O 0.000063 -0.000246 0.071162 -0.029765 22 O -0.000163 0.001214 -0.029765 0.496129 Mulliken charges and spin densities: 1 2 1 C -1.237885 0.046431 2 H 0.328434 -0.001102 3 H 0.212385 -0.003528 4 H 0.241077 0.009402 5 C 1.899360 -0.036305 6 C -0.539006 0.676171 7 H 0.424884 0.006173 8 H 0.608870 -0.145006 9 C -0.482377 -0.026619 10 H 0.287757 -0.006632 11 H 0.255720 0.035654 12 C -0.277415 0.041257 13 H 0.253579 -0.001717 14 H 0.259102 -0.002646 15 C -1.315243 0.012233 16 H 0.256725 0.006174 17 H 0.332325 -0.003691 18 H 0.207194 -0.000594 19 O -0.925842 0.001411 20 H 0.163562 -0.002179 21 O -0.418930 0.048158 22 O -0.534276 0.346955 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.455989 0.051203 5 C 1.899360 -0.036305 6 C -0.114122 0.682343 9 C 0.061100 0.002403 12 C 0.235267 0.036895 15 C -0.519000 0.014122 19 O -0.762280 -0.000768 21 O -0.418930 0.048158 22 O 0.074594 0.201948 APT charges: 1 1 C -2.631392 2 H 0.438755 3 H 0.637899 4 H 0.882843 5 C 1.697258 6 C -0.825194 7 H 0.669752 8 H 0.590626 9 C -0.893163 10 H 0.489054 11 H 0.698230 12 C -1.430093 13 H 0.711878 14 H 0.827273 15 C -2.168357 16 H 0.330771 17 H 0.523909 18 H 0.822523 19 O -1.124292 20 H 0.597866 21 O -0.364775 22 O -0.481372 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.671895 5 C 1.697258 6 C -0.155441 9 C 0.294121 12 C 0.109057 15 C -0.491155 19 O -0.526426 21 O -0.364775 22 O 0.109254 Electronic spatial extent (au): = 1432.7295 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4790 Y= 2.9619 Z= 0.3662 Tot= 3.0226 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.1171 YY= -54.3955 ZZ= -56.6676 XY= 5.1772 XZ= -3.5532 YZ= -0.5410 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.0570 YY= 3.6646 ZZ= 1.3924 XY= 5.1772 XZ= -3.5532 YZ= -0.5410 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 13.2315 YYY= -12.3906 ZZZ= -2.5692 XYY= -0.8090 XXY= 19.0127 XXZ= 4.9462 XZZ= 4.0713 YZZ= 0.0189 YYZ= -1.5805 XYZ= 2.7068 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1209.4881 YYYY= -375.9422 ZZZZ= -253.4741 XXXY= 16.1499 XXXZ= -17.9982 YYYX= 20.6743 YYYZ= 10.1473 ZZZX= 4.3746 ZZZY= 2.5077 XXYY= -270.4607 XXZZ= -245.6088 YYZZ= -104.8962 XXYZ= -5.1718 YYXZ= 7.2414 ZZXY= 0.7213 N-N= 5.019032299453D+02 E-N=-2.083748218374D+03 KE= 4.589456063046D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 108.044 -3.707 104.091 5.465 2.611 93.196 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.02835 31.87574 11.37406 10.63260 2 H(1) -0.00044 -1.97386 -0.70432 -0.65841 3 H(1) -0.00026 -1.14045 -0.40694 -0.38041 4 H(1) 0.00382 17.06498 6.08921 5.69227 5 C(13) -0.01268 -14.25098 -5.08510 -4.75362 6 C(13) 0.07127 80.11911 28.58849 26.72486 7 H(1) -0.00419 -18.71935 -6.67953 -6.24410 8 H(1) -0.02357 -105.37207 -37.59938 -35.14834 9 C(13) -0.00538 -6.05048 -2.15896 -2.01822 10 H(1) 0.00012 0.55118 0.19668 0.18385 11 H(1) 0.01756 78.50626 28.01298 26.18687 12 C(13) 0.00583 6.54921 2.33692 2.18458 13 H(1) -0.00008 -0.37192 -0.13271 -0.12406 14 H(1) -0.00042 -1.86243 -0.66456 -0.62124 15 C(13) 0.00747 8.40187 2.99800 2.80256 16 H(1) -0.00027 -1.22748 -0.43800 -0.40944 17 H(1) -0.00012 -0.51900 -0.18519 -0.17312 18 H(1) -0.00018 -0.79893 -0.28508 -0.26649 19 O(17) 0.00377 -2.28357 -0.81484 -0.76172 20 H(1) -0.00002 -0.10565 -0.03770 -0.03524 21 O(17) 0.01526 -9.24771 -3.29981 -3.08471 22 O(17) 0.03273 -19.84303 -7.08049 -6.61892 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.022002 0.002353 -0.024355 2 Atom 0.000480 0.002960 -0.003440 3 Atom 0.004093 -0.002743 -0.001350 4 Atom 0.005044 -0.001646 -0.003398 5 Atom 0.031179 -0.016284 -0.014895 6 Atom -0.055575 0.407869 -0.352295 7 Atom -0.033332 -0.016512 0.049845 8 Atom 0.087776 0.020135 -0.107910 9 Atom -0.006979 0.025839 -0.018860 10 Atom -0.005500 0.002209 0.003291 11 Atom -0.005305 0.008764 -0.003459 12 Atom 0.036717 -0.004913 -0.031804 13 Atom 0.003121 -0.000396 -0.002725 14 Atom 0.001714 0.002086 -0.003800 15 Atom -0.003577 -0.008852 0.012429 16 Atom -0.001754 -0.001918 0.003672 17 Atom -0.002080 -0.003694 0.005775 18 Atom 0.001328 -0.002101 0.000773 19 Atom 0.013592 -0.003961 -0.009631 20 Atom 0.003422 0.003035 -0.006456 21 Atom 0.319162 -0.127688 -0.191474 22 Atom 0.992111 -0.203849 -0.788262 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.036585 -0.007292 0.005550 2 Atom -0.004019 -0.002685 0.004965 3 Atom -0.005577 0.003368 -0.003821 4 Atom 0.000445 -0.003219 -0.000901 5 Atom -0.004147 -0.004441 -0.001410 6 Atom -0.502313 0.084862 -0.131447 7 Atom -0.019888 0.004040 -0.001742 8 Atom -0.153355 0.028644 -0.018344 9 Atom -0.013438 0.002611 0.005106 10 Atom 0.000629 0.002476 0.008179 11 Atom 0.004810 0.000163 -0.001456 12 Atom -0.025907 0.009212 -0.001450 13 Atom 0.004325 -0.004193 -0.003375 14 Atom 0.004631 0.003530 0.003284 15 Atom 0.001598 -0.009507 -0.003852 16 Atom 0.001279 -0.004475 -0.005878 17 Atom -0.000672 -0.003440 0.001084 18 Atom 0.001087 -0.003412 -0.001517 19 Atom 0.010558 0.008122 0.006108 20 Atom 0.007590 0.000756 0.000784 21 Atom -0.133600 -0.059268 -0.021974 22 Atom -1.041109 -0.007555 0.017325 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0257 -3.450 -1.231 -1.151 0.6159 0.7760 0.1364 1 C(13) Bbb -0.0255 -3.417 -1.219 -1.140 0.0111 -0.1816 0.9833 Bcc 0.0512 6.867 2.450 2.290 0.7878 -0.6041 -0.1204 Baa -0.0062 -3.301 -1.178 -1.101 0.0915 -0.4437 0.8915 2 H(1) Bbb -0.0024 -1.258 -0.449 -0.420 0.8535 0.4962 0.1593 Bcc 0.0085 4.559 1.627 1.521 -0.5131 0.7463 0.4241 Baa -0.0067 -3.548 -1.266 -1.184 0.3125 0.8536 0.4168 3 H(1) Bbb -0.0028 -1.468 -0.524 -0.490 -0.5549 -0.1921 0.8094 Bcc 0.0094 5.016 1.790 1.673 0.7710 -0.4842 0.4136 Baa -0.0047 -2.484 -0.886 -0.829 0.2966 0.2333 0.9261 4 H(1) Bbb -0.0015 -0.821 -0.293 -0.274 -0.1597 0.9682 -0.1928 Bcc 0.0062 3.306 1.180 1.103 0.9416 0.0907 -0.3244 Baa -0.0179 -2.398 -0.856 -0.800 0.1202 0.8159 0.5656 5 C(13) Bbb -0.0141 -1.887 -0.673 -0.629 0.0280 -0.5723 0.8196 Bcc 0.0319 4.285 1.529 1.429 0.9924 -0.0827 -0.0916 Baa -0.3772 -50.614 -18.060 -16.883 0.8380 0.4993 -0.2203 6 C(13) Bbb -0.3743 -50.232 -17.924 -16.755 0.1136 0.2352 0.9653 Bcc 0.7515 100.845 35.984 33.638 -0.5338 0.8339 -0.1403 Baa -0.0466 -24.850 -8.867 -8.289 0.8344 0.5506 -0.0250 7 H(1) Bbb -0.0036 -1.912 -0.682 -0.638 -0.5480 0.8337 0.0686 Bcc 0.0502 26.762 9.549 8.927 0.0586 -0.0435 0.9973 Baa -0.1128 -60.188 -21.477 -20.077 -0.2945 -0.2112 0.9320 8 H(1) Bbb -0.1017 -54.281 -19.369 -18.106 0.5577 0.7540 0.3471 Bcc 0.2145 114.469 40.846 38.183 0.7760 -0.6220 0.1043 Baa -0.0210 -2.824 -1.008 -0.942 -0.3629 -0.2031 0.9094 9 C(13) Bbb -0.0099 -1.330 -0.475 -0.444 0.8722 0.2695 0.4083 Bcc 0.0310 4.154 1.482 1.385 -0.3280 0.9413 0.0793 Baa -0.0069 -3.659 -1.306 -1.221 0.7498 0.4138 -0.5164 10 H(1) Bbb -0.0044 -2.342 -0.836 -0.781 0.6481 -0.6163 0.4473 Bcc 0.0112 6.001 2.141 2.002 0.1331 0.6701 0.7303 Baa -0.0069 -3.679 -1.313 -1.227 0.9368 -0.3039 -0.1732 11 H(1) Bbb -0.0035 -1.860 -0.664 -0.620 0.1942 0.0402 0.9801 Bcc 0.0104 5.539 1.976 1.848 0.2909 0.9519 -0.0967 Baa -0.0332 -4.458 -1.591 -1.487 -0.1672 -0.1028 0.9805 12 C(13) Bbb -0.0169 -2.266 -0.809 -0.756 0.4064 0.8990 0.1636 Bcc 0.0501 6.724 2.399 2.243 0.8983 -0.4258 0.1086 Baa -0.0054 -2.857 -1.019 -0.953 0.2355 0.3981 0.8866 13 H(1) Bbb -0.0032 -1.721 -0.614 -0.574 -0.6300 0.7571 -0.1726 Bcc 0.0086 4.578 1.633 1.527 0.7400 0.5180 -0.4291 Baa -0.0057 -3.050 -1.088 -1.017 -0.3131 -0.2045 0.9274 14 H(1) Bbb -0.0027 -1.448 -0.517 -0.483 -0.6915 0.7185 -0.0750 Bcc 0.0084 4.498 1.605 1.500 0.6510 0.6648 0.3664 Baa -0.0095 -1.279 -0.456 -0.427 0.0372 0.9814 0.1883 15 C(13) Bbb -0.0080 -1.071 -0.382 -0.357 0.9087 -0.1116 0.4022 Bcc 0.0175 2.350 0.839 0.784 -0.4158 -0.1561 0.8960 Baa -0.0062 -3.311 -1.182 -1.105 0.3983 0.6976 0.5956 16 H(1) Bbb -0.0030 -1.610 -0.574 -0.537 0.8348 -0.5448 0.0798 Bcc 0.0092 4.921 1.756 1.641 -0.3801 -0.4654 0.7993 Baa -0.0039 -2.104 -0.751 -0.702 0.4073 0.9123 0.0424 17 H(1) Bbb -0.0033 -1.744 -0.622 -0.582 0.8427 -0.3933 0.3677 Bcc 0.0072 3.848 1.373 1.284 -0.3522 0.1140 0.9290 Baa -0.0029 -1.523 -0.543 -0.508 0.2694 0.7717 0.5761 18 H(1) Bbb -0.0021 -1.118 -0.399 -0.373 0.6585 -0.5841 0.4746 Bcc 0.0049 2.641 0.942 0.881 0.7027 0.2515 -0.6655 Baa -0.0136 0.986 0.352 0.329 -0.0813 -0.4675 0.8802 19 O(17) Bbb -0.0081 0.585 0.209 0.195 -0.5145 0.7761 0.3647 Bcc 0.0217 -1.571 -0.561 -0.524 0.8536 0.4232 0.3036 Baa -0.0065 -3.482 -1.242 -1.161 -0.0341 -0.0548 0.9979 20 H(1) Bbb -0.0044 -2.328 -0.831 -0.777 -0.6988 0.7152 0.0154 Bcc 0.0109 5.810 2.073 1.938 0.7146 0.6968 0.0626 Baa -0.2205 15.953 5.693 5.321 0.2178 0.5105 0.8318 21 O(17) Bbb -0.1404 10.157 3.624 3.388 0.1678 0.8200 -0.5472 Bcc 0.3608 -26.110 -9.317 -8.709 0.9615 -0.2588 -0.0929 Baa -0.8118 58.744 20.961 19.595 0.4497 0.7824 -0.4308 22 O(17) Bbb -0.7830 56.658 20.217 18.899 0.2208 0.3700 0.9024 Bcc 1.5948 -115.402 -41.178 -38.494 0.8654 -0.5010 -0.0064 --------------------------------------------------------------------------------- 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 0.001232893 -0.000687000 0.000382265 2 1 -0.000663737 -0.003080761 -0.001690132 3 1 0.000951593 -0.001320434 0.003420519 4 1 0.003830269 0.000542555 -0.001196912 5 6 -0.003027954 -0.003772796 -0.002319973 6 6 -0.001143918 0.004650488 0.000486537 7 1 0.000356390 -0.000667063 0.003797052 8 1 0.010969763 -0.005661606 0.001373264 9 6 0.000613904 -0.000593755 -0.000263895 10 1 0.000517641 -0.001128711 -0.003360080 11 1 -0.000294535 -0.004263314 0.001697729 12 6 -0.001991696 -0.006793137 0.003011048 13 1 -0.001617583 0.000313546 0.002846450 14 1 -0.002679353 -0.001682467 -0.002201985 15 6 0.000606976 0.000394947 -0.000887690 16 1 -0.001807637 0.003051188 -0.001251029 17 1 -0.001309468 -0.002160718 -0.002737839 18 1 0.003233866 0.001260397 -0.001842257 19 8 0.010649543 -0.003519718 0.005679142 20 1 -0.006021495 0.010727572 -0.000378055 21 8 -0.007790936 -0.001125154 -0.012548322 22 8 -0.004614524 0.015515939 0.007984166 ------------------------------------------------------------------- Cartesian Forces: Max 0.015515939 RMS 0.004414246 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.014995646 RMS 0.003449125 Search for a saddle point. Step number 1 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.20726 0.00172 0.00208 0.00268 0.00380 Eigenvalues --- 0.00516 0.01121 0.02271 0.02973 0.03806 Eigenvalues --- 0.04290 0.04334 0.04401 0.04465 0.04482 Eigenvalues --- 0.04615 0.04768 0.06395 0.06989 0.07148 Eigenvalues --- 0.07478 0.09127 0.09803 0.10155 0.11299 Eigenvalues --- 0.11838 0.12234 0.12375 0.13216 0.14265 Eigenvalues --- 0.14665 0.15695 0.17620 0.17882 0.18738 Eigenvalues --- 0.20650 0.22665 0.23088 0.25028 0.25502 Eigenvalues --- 0.26483 0.27732 0.28988 0.30642 0.31774 Eigenvalues --- 0.32802 0.33014 0.33026 0.33121 0.33182 Eigenvalues --- 0.33280 0.33398 0.33659 0.33760 0.33878 Eigenvalues --- 0.35065 0.46683 0.49522 0.68930 1.37894 Eigenvectors required to have negative eigenvalues: R10 R21 A24 A18 D43 1 0.93820 -0.15231 -0.14144 -0.12283 -0.07224 A35 A23 D28 A17 D32 1 -0.06947 0.05885 0.05772 0.05770 -0.05664 RFO step: Lambda0=3.711127962D-04 Lambda=-3.56026561D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05160312 RMS(Int)= 0.00076254 Iteration 2 RMS(Cart)= 0.00099929 RMS(Int)= 0.00002135 Iteration 3 RMS(Cart)= 0.00000078 RMS(Int)= 0.00002135 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06983 -0.00352 0.00000 -0.01044 -0.01044 2.05939 R2 2.06927 -0.00373 0.00000 -0.01052 -0.01052 2.05875 R3 2.07074 -0.00401 0.00000 -0.01140 -0.01140 2.05934 R4 2.90787 -0.00694 0.00000 -0.02248 -0.02248 2.88539 R5 2.88302 -0.00826 0.00000 -0.01580 -0.01580 2.86722 R6 2.90487 -0.00709 0.00000 -0.01820 -0.01820 2.88667 R7 2.72426 -0.01007 0.00000 -0.03247 -0.03247 2.69179 R8 2.06896 -0.00384 0.00000 -0.01060 -0.01060 2.05836 R9 2.86420 -0.00849 0.00000 -0.02072 -0.02072 2.84348 R10 2.20239 -0.01242 0.00000 0.02684 0.02684 2.22923 R11 2.06899 -0.00353 0.00000 -0.01035 -0.01035 2.05863 R12 2.08109 -0.00452 0.00000 -0.01509 -0.01509 2.06600 R13 2.92547 -0.00756 0.00000 -0.01923 -0.01923 2.90624 R14 2.07316 -0.00323 0.00000 -0.00847 -0.00847 2.06469 R15 2.06911 -0.00379 0.00000 -0.01109 -0.01109 2.05802 R16 2.69166 -0.00935 0.00000 -0.02768 -0.02768 2.66398 R17 2.07271 -0.00360 0.00000 -0.01059 -0.01059 2.06212 R18 2.06970 -0.00365 0.00000 -0.01137 -0.01137 2.05834 R19 2.06907 -0.00388 0.00000 -0.01102 -0.01102 2.05805 R20 1.83628 -0.01227 0.00000 -0.02477 -0.02477 1.81152 R21 2.69081 -0.01500 0.00000 -0.06602 -0.06602 2.62479 A1 1.90025 0.00059 0.00000 0.00100 0.00099 1.90124 A2 1.89672 0.00060 0.00000 0.00118 0.00118 1.89790 A3 1.93748 -0.00072 0.00000 -0.00449 -0.00450 1.93298 A4 1.88970 0.00069 0.00000 0.00391 0.00391 1.89361 A5 1.92726 -0.00060 0.00000 -0.00267 -0.00268 1.92458 A6 1.91152 -0.00051 0.00000 0.00134 0.00134 1.91286 A7 1.91791 -0.00018 0.00000 -0.00280 -0.00288 1.91503 A8 1.93596 0.00047 0.00000 0.00004 -0.00005 1.93591 A9 1.82383 0.00057 0.00000 0.01389 0.01388 1.83771 A10 1.97552 -0.00106 0.00000 -0.01490 -0.01492 1.96060 A11 1.89338 0.00022 0.00000 0.00373 0.00373 1.89711 A12 1.91060 0.00011 0.00000 0.00250 0.00248 1.91308 A13 1.95193 0.00147 0.00000 0.00437 0.00434 1.95627 A14 2.12218 -0.00271 0.00000 -0.01678 -0.01681 2.10537 A15 1.99721 0.00114 0.00000 0.00356 0.00353 2.00074 A16 1.93895 0.00097 0.00000 -0.00306 -0.00312 1.93583 A17 1.93176 0.00015 0.00000 0.00326 0.00330 1.93507 A18 1.94766 -0.00332 0.00000 -0.01140 -0.01143 1.93624 A19 1.87618 -0.00020 0.00000 0.00384 0.00383 1.88001 A20 1.88682 0.00054 0.00000 -0.00119 -0.00125 1.88557 A21 1.87973 0.00201 0.00000 0.00937 0.00938 1.88911 A22 1.94854 -0.00033 0.00000 -0.00608 -0.00609 1.94245 A23 1.94463 -0.00007 0.00000 -0.00123 -0.00122 1.94341 A24 1.90558 -0.00150 0.00000 -0.00700 -0.00701 1.89858 A25 1.91732 0.00020 0.00000 -0.00040 -0.00044 1.91688 A26 1.91044 0.00107 0.00000 0.00389 0.00384 1.91428 A27 1.83364 0.00071 0.00000 0.01195 0.01195 1.84559 A28 1.93843 -0.00119 0.00000 -0.00701 -0.00702 1.93141 A29 1.95673 -0.00070 0.00000 -0.00128 -0.00129 1.95544 A30 1.90650 -0.00046 0.00000 -0.00168 -0.00168 1.90482 A31 1.87793 0.00087 0.00000 0.00270 0.00269 1.88062 A32 1.89518 0.00096 0.00000 0.00627 0.00627 1.90145 A33 1.88739 0.00064 0.00000 0.00153 0.00153 1.88892 A34 1.89679 -0.00187 0.00000 -0.00230 -0.00230 1.89449 A35 1.86829 -0.00058 0.00000 0.00676 0.00676 1.87505 A36 1.75069 0.00012 0.00000 0.00761 0.00761 1.75830 D1 -1.11134 0.00059 0.00000 0.01461 0.01461 -1.09672 D2 1.08632 -0.00058 0.00000 -0.00667 -0.00669 1.07963 D3 -3.13969 0.00011 0.00000 0.00421 0.00422 -3.13547 D4 0.99794 0.00045 0.00000 0.01110 0.01111 1.00904 D5 -3.08759 -0.00071 0.00000 -0.01018 -0.01020 -3.09778 D6 -1.03042 -0.00002 0.00000 0.00070 0.00071 -1.02970 D7 3.07737 0.00062 0.00000 0.01510 0.01511 3.09249 D8 -1.00815 -0.00054 0.00000 -0.00617 -0.00619 -1.01434 D9 1.04902 0.00015 0.00000 0.00471 0.00472 1.05374 D10 -1.25112 -0.00067 0.00000 -0.01563 -0.01561 -1.26673 D11 1.19783 -0.00020 0.00000 -0.02585 -0.02581 1.17202 D12 2.85707 -0.00037 0.00000 -0.00258 -0.00261 2.85446 D13 -0.97716 0.00011 0.00000 -0.01279 -0.01282 -0.98998 D14 0.73296 0.00003 0.00000 0.00139 0.00138 0.73434 D15 -3.10127 0.00050 0.00000 -0.00883 -0.00882 -3.11010 D16 3.12866 0.00074 0.00000 0.02217 0.02215 -3.13237 D17 -1.05298 0.00054 0.00000 0.01986 0.01984 -1.03313 D18 1.03875 0.00059 0.00000 0.01983 0.01982 1.05856 D19 -0.98936 0.00006 0.00000 0.00732 0.00732 -0.98204 D20 1.11219 -0.00013 0.00000 0.00500 0.00501 1.11720 D21 -3.07928 -0.00008 0.00000 0.00498 0.00499 -3.07429 D22 1.12506 -0.00028 0.00000 0.00386 0.00386 1.12892 D23 -3.05658 -0.00048 0.00000 0.00154 0.00155 -3.05503 D24 -0.96486 -0.00043 0.00000 0.00152 0.00153 -0.96333 D25 -3.07361 -0.00023 0.00000 0.00393 0.00393 -3.06967 D26 1.16426 -0.00041 0.00000 -0.00164 -0.00167 1.16259 D27 -0.99915 0.00068 0.00000 0.01279 0.01281 -0.98634 D28 0.31831 -0.00036 0.00000 -0.03914 -0.03917 0.27914 D29 -1.76466 -0.00083 0.00000 -0.04410 -0.04410 -1.80876 D30 2.42537 -0.00128 0.00000 -0.05057 -0.05056 2.37481 D31 2.75094 0.00019 0.00000 -0.04959 -0.04960 2.70134 D32 0.66797 -0.00028 0.00000 -0.05454 -0.05453 0.61343 D33 -1.42519 -0.00073 0.00000 -0.06101 -0.06099 -1.48618 D34 1.17506 -0.00016 0.00000 0.01022 0.01021 1.18527 D35 -2.95718 -0.00020 0.00000 0.00436 0.00435 -2.95283 D36 -0.93969 -0.00027 0.00000 0.01400 0.01397 -0.92573 D37 -2.97088 -0.00070 0.00000 -0.00170 -0.00169 -2.97257 D38 -0.81993 -0.00074 0.00000 -0.00756 -0.00755 -0.82749 D39 1.19755 -0.00081 0.00000 0.00207 0.00206 1.19961 D40 -0.94849 0.00038 0.00000 0.00703 0.00705 -0.94143 D41 1.20246 0.00034 0.00000 0.00117 0.00119 1.20365 D42 -3.06324 0.00027 0.00000 0.01080 0.01081 -3.05243 D43 1.22128 -0.00039 0.00000 0.00851 0.00851 1.22979 D44 -0.91649 0.00030 0.00000 0.01804 0.01807 -0.89842 D45 -2.97441 -0.00084 0.00000 0.01012 0.01008 -2.96433 D46 -0.90106 0.00010 0.00000 0.01140 0.01140 -0.88967 Item Value Threshold Converged? Maximum Force 0.014996 0.000450 NO RMS Force 0.003449 0.000300 NO Maximum Displacement 0.179789 0.001800 NO RMS Displacement 0.051626 0.001200 NO Predicted change in Energy=-1.648346D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.352202 1.124217 -0.099923 2 1 0 -1.950560 1.969770 0.458061 3 1 0 -2.496015 1.421959 -1.137975 4 1 0 -3.321271 0.855999 0.320228 5 6 0 -1.409507 -0.074182 -0.019083 6 6 0 -0.081956 0.274081 -0.665937 7 1 0 -0.156909 0.328247 -1.751241 8 1 0 0.723821 -0.803387 -0.535692 9 6 0 0.825485 1.302958 -0.047791 10 1 0 0.540335 1.503064 0.984392 11 1 0 0.774146 2.247351 -0.596196 12 6 0 2.286199 0.821849 -0.053511 13 1 0 2.682222 0.767980 -1.070375 14 1 0 2.918341 1.466518 0.555460 15 6 0 -1.246057 -0.543091 1.425507 16 1 0 -0.564454 -1.393549 1.479480 17 1 0 -0.848949 0.242034 2.067609 18 1 0 -2.217567 -0.843283 1.815548 19 8 0 -2.036498 -1.097798 -0.785960 20 1 0 -1.512588 -1.897302 -0.713491 21 8 0 2.346895 -0.451791 0.547705 22 8 0 1.746262 -1.351999 -0.323005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089781 0.000000 3 H 1.089443 1.773400 0.000000 4 H 1.089754 1.771534 1.768535 0.000000 5 C 1.526881 2.167521 2.161216 2.152954 0.000000 6 C 2.489401 2.762320 2.714429 3.435740 1.517267 7 H 2.860023 3.285239 2.654000 3.818729 2.175160 8 H 3.656155 3.978726 3.960083 4.455214 2.312945 9 C 3.183136 2.899474 3.497859 4.186979 2.625362 10 H 3.112239 2.588320 3.705461 3.971374 2.701213 11 H 3.358834 2.934711 3.415954 4.421327 3.238968 12 C 4.648477 4.419226 4.940219 5.620015 3.802933 13 H 5.139465 5.024250 5.219808 6.163072 4.307748 14 H 5.322153 4.895809 5.673179 6.273821 4.629701 15 C 2.516030 2.783299 3.463417 2.735984 1.527558 16 H 3.468386 3.778427 4.302219 3.742242 2.168072 17 H 2.781404 2.605622 3.792205 3.089121 2.183690 18 H 2.749219 3.134858 3.732580 2.518274 2.147172 19 O 2.346842 3.311337 2.585392 2.586817 1.424432 20 H 3.195464 4.064308 3.487809 3.452619 1.953611 21 O 4.998473 4.933570 5.459508 5.821526 3.817643 22 O 4.793622 5.030975 5.133803 5.564970 3.418196 6 7 8 9 10 6 C 0.000000 7 H 1.089237 0.000000 8 H 1.351732 1.879851 0.000000 9 C 1.504706 2.194744 2.164502 0.000000 10 H 2.149705 3.057782 2.768400 1.089383 0.000000 11 H 2.152108 2.425686 3.051753 1.093281 1.762637 12 C 2.506646 3.015744 2.305410 1.537916 2.142274 13 H 2.836933 2.952560 2.567180 2.186173 3.057793 14 H 3.451884 4.009201 3.340509 2.184196 2.416657 15 C 2.529237 3.469467 2.791859 3.141622 2.751824 16 H 2.759820 3.683508 2.463506 3.396415 3.139433 17 H 2.839292 3.882006 3.216160 2.899001 2.166488 18 H 3.459350 4.282613 3.765857 4.163957 3.715130 19 O 2.390960 2.549162 2.787234 3.807816 4.066780 20 H 2.600745 2.804970 2.495955 4.018881 4.319698 21 O 2.810540 3.487499 1.982861 2.397592 2.697372 22 O 2.470651 2.912927 1.179659 2.823538 3.363767 11 12 13 14 15 11 H 0.000000 12 C 2.147759 0.000000 13 H 2.460516 1.092588 0.000000 14 H 2.556088 1.089058 1.785231 0.000000 15 C 3.994380 4.065390 4.835257 4.705074 0.000000 16 H 4.399595 3.922279 4.659922 4.600398 1.091226 17 H 3.708314 3.829424 4.753181 4.240098 1.089225 18 H 4.931417 5.152664 5.910384 5.770663 1.089072 19 O 4.373300 4.786151 5.082159 5.738079 2.413107 20 H 4.735088 4.718066 4.982723 5.706019 2.545631 21 O 3.326773 1.409718 2.053891 2.001630 3.699754 22 O 3.738310 2.256053 2.434931 3.176398 3.558876 16 17 18 19 20 16 H 0.000000 17 H 1.761240 0.000000 18 H 1.774406 1.764812 0.000000 19 O 2.717830 3.368721 2.620192 0.000000 20 H 2.441689 3.570951 2.829132 0.958613 0.000000 21 O 3.198604 3.606234 4.753420 4.627107 4.309957 22 O 2.930885 3.871833 4.532564 3.819452 3.327152 21 22 21 O 0.000000 22 O 1.388981 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.340180 1.128266 -0.045450 2 1 0 -1.928997 1.958975 0.527676 3 1 0 -2.498816 1.452288 -1.073424 4 1 0 -3.303372 0.850720 0.382090 5 6 0 -1.398314 -0.072947 -0.008808 6 6 0 -0.079896 0.289901 -0.666237 7 1 0 -0.170767 0.371532 -1.748603 8 1 0 0.725991 -0.791499 -0.575136 9 6 0 0.838211 1.301735 -0.035832 10 1 0 0.568643 1.476077 1.005174 11 1 0 0.780298 2.259730 -0.559429 12 6 0 2.297911 0.819131 -0.075285 13 1 0 2.678801 0.790457 -1.098930 14 1 0 2.940000 1.447450 0.540333 15 6 0 -1.214318 -0.578366 1.420923 16 1 0 -0.533354 -1.430751 1.443346 17 1 0 -0.806524 0.189816 2.076676 18 1 0 -2.180446 -0.887113 1.817596 19 8 0 -2.038188 -1.076113 -0.791896 20 1 0 -1.514546 -1.877833 -0.747368 21 8 0 2.365433 -0.469350 0.492659 22 8 0 1.750579 -1.346558 -0.391496 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6936722 1.0226601 0.9125914 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 508.4528175299 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 = 508.4374907878 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.82D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-15-ts074-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999943 -0.009847 -0.004026 0.001229 Ang= -1.23 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7582 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) = -462.003152869 A.U. after 15 cycles NFock= 15 Conv=0.62D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7582 S= 0.5041 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7582, 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 -0.000076987 0.000108997 0.000083526 2 1 -0.000034561 0.000014371 -0.000011215 3 1 0.000001619 0.000005691 -0.000022692 4 1 -0.000031890 0.000020581 0.000040238 5 6 -0.000056636 0.000266720 0.000169013 6 6 -0.000230703 0.000196828 -0.000209449 7 1 -0.000275629 0.000198391 0.000005951 8 1 0.000065491 -0.000240394 -0.000032838 9 6 0.000029385 0.000143996 0.000118460 10 1 0.000046962 0.000253616 -0.000132836 11 1 0.000117063 -0.000008313 -0.000117968 12 6 0.000118495 0.000338363 0.000093013 13 1 -0.000011668 0.000006663 0.000004959 14 1 0.000027928 0.000029899 -0.000007284 15 6 -0.000038995 -0.000123471 0.000153262 16 1 0.000015839 0.000027495 0.000024529 17 1 -0.000064391 0.000006263 0.000048735 18 1 -0.000024110 -0.000049201 -0.000015978 19 8 -0.000409089 0.000086116 -0.000309398 20 1 0.000232852 -0.000422433 0.000035349 21 8 0.000422729 0.000463077 0.000837503 22 8 0.000176296 -0.001323257 -0.000754879 ------------------------------------------------------------------- Cartesian Forces: Max 0.001323257 RMS 0.000267887 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002390320 RMS 0.000510120 Search for a saddle point. Step number 2 out of a maximum of 113 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 --- -0.20369 -0.00102 0.00178 0.00266 0.00379 Eigenvalues --- 0.00494 0.01057 0.02253 0.02972 0.03806 Eigenvalues --- 0.04294 0.04338 0.04402 0.04467 0.04485 Eigenvalues --- 0.04624 0.04770 0.06389 0.06992 0.07156 Eigenvalues --- 0.07480 0.09126 0.09802 0.10156 0.11294 Eigenvalues --- 0.11838 0.12235 0.12375 0.13221 0.14265 Eigenvalues --- 0.14665 0.15695 0.17634 0.17933 0.18736 Eigenvalues --- 0.20654 0.22703 0.23268 0.25039 0.25499 Eigenvalues --- 0.26483 0.27733 0.29124 0.30703 0.31782 Eigenvalues --- 0.32802 0.33014 0.33026 0.33121 0.33182 Eigenvalues --- 0.33285 0.33400 0.33655 0.33748 0.33886 Eigenvalues --- 0.35306 0.46794 0.49607 0.68979 1.38796 Eigenvectors required to have negative eigenvalues: R10 R21 A24 A18 D43 1 0.94067 -0.14383 -0.13926 -0.12012 -0.07192 A35 D28 A23 A17 A27 1 -0.06924 0.06409 0.05864 0.05737 0.05057 RFO step: Lambda0=1.060988023D-05 Lambda=-1.15339075D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11099032 RMS(Int)= 0.01554158 Iteration 2 RMS(Cart)= 0.03608063 RMS(Int)= 0.00044776 Iteration 3 RMS(Cart)= 0.00069274 RMS(Int)= 0.00002798 Iteration 4 RMS(Cart)= 0.00000023 RMS(Int)= 0.00002798 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05939 -0.00001 0.00000 -0.00075 -0.00075 2.05864 R2 2.05875 0.00002 0.00000 -0.00012 -0.00012 2.05863 R3 2.05934 0.00004 0.00000 -0.00004 -0.00004 2.05930 R4 2.88539 0.00020 0.00000 0.00002 0.00002 2.88540 R5 2.86722 0.00052 0.00000 0.00846 0.00846 2.87568 R6 2.88667 0.00023 0.00000 0.00219 0.00219 2.88886 R7 2.69179 0.00047 0.00000 0.00261 0.00261 2.69440 R8 2.05836 0.00002 0.00000 -0.00183 -0.00183 2.05653 R9 2.84348 0.00038 0.00000 0.00987 0.00987 2.85335 R10 2.22923 -0.00016 0.00000 0.01167 0.01167 2.24091 R11 2.05863 -0.00009 0.00000 -0.00152 -0.00152 2.05712 R12 2.06600 0.00005 0.00000 -0.00335 -0.00335 2.06265 R13 2.90624 0.00098 0.00000 0.01293 0.01293 2.91917 R14 2.06469 -0.00001 0.00000 -0.00171 -0.00171 2.06298 R15 2.05802 0.00003 0.00000 -0.00012 -0.00012 2.05790 R16 2.66398 0.00104 0.00000 -0.00273 -0.00273 2.66125 R17 2.06212 -0.00001 0.00000 -0.00112 -0.00112 2.06100 R18 2.05834 0.00001 0.00000 -0.00011 -0.00011 2.05823 R19 2.05805 0.00003 0.00000 -0.00003 -0.00003 2.05802 R20 1.81152 0.00048 0.00000 0.00266 0.00266 1.81418 R21 2.62479 0.00140 0.00000 0.01025 0.01025 2.63504 A1 1.90124 -0.00002 0.00000 -0.00108 -0.00108 1.90016 A2 1.89790 -0.00004 0.00000 -0.00162 -0.00162 1.89628 A3 1.93298 0.00005 0.00000 0.00104 0.00104 1.93402 A4 1.89361 0.00000 0.00000 0.00121 0.00121 1.89483 A5 1.92458 -0.00002 0.00000 -0.00111 -0.00111 1.92347 A6 1.91286 0.00002 0.00000 0.00154 0.00154 1.91441 A7 1.91503 0.00003 0.00000 0.00187 0.00187 1.91690 A8 1.93591 -0.00012 0.00000 -0.00110 -0.00110 1.93481 A9 1.83771 0.00006 0.00000 0.00398 0.00398 1.84169 A10 1.96060 0.00017 0.00000 -0.00176 -0.00176 1.95884 A11 1.89711 -0.00011 0.00000 -0.00434 -0.00435 1.89276 A12 1.91308 -0.00003 0.00000 0.00164 0.00163 1.91472 A13 1.95627 -0.00028 0.00000 -0.01011 -0.01011 1.94616 A14 2.10537 0.00041 0.00000 -0.00815 -0.00817 2.09719 A15 2.00074 -0.00014 0.00000 0.00972 0.00965 2.01039 A16 1.93583 -0.00042 0.00000 -0.00110 -0.00121 1.93462 A17 1.93507 -0.00064 0.00000 -0.00425 -0.00418 1.93089 A18 1.93624 0.00202 0.00000 0.01536 0.01533 1.95157 A19 1.88001 0.00023 0.00000 0.00081 0.00082 1.88083 A20 1.88557 -0.00058 0.00000 0.00528 0.00521 1.89078 A21 1.88911 -0.00067 0.00000 -0.01666 -0.01662 1.87249 A22 1.94245 -0.00007 0.00000 -0.00881 -0.00881 1.93364 A23 1.94341 -0.00099 0.00000 -0.00281 -0.00291 1.94050 A24 1.89858 0.00239 0.00000 0.01338 0.01336 1.91194 A25 1.91688 0.00022 0.00000 -0.00215 -0.00218 1.91470 A26 1.91428 -0.00081 0.00000 -0.00739 -0.00734 1.90694 A27 1.84559 -0.00076 0.00000 0.00872 0.00869 1.85427 A28 1.93141 0.00003 0.00000 0.00243 0.00243 1.93384 A29 1.95544 0.00005 0.00000 -0.00172 -0.00172 1.95372 A30 1.90482 -0.00004 0.00000 -0.00371 -0.00372 1.90111 A31 1.88062 -0.00002 0.00000 -0.00138 -0.00138 1.87924 A32 1.90145 -0.00001 0.00000 0.00428 0.00428 1.90573 A33 1.88892 -0.00002 0.00000 0.00030 0.00029 1.88921 A34 1.89449 0.00005 0.00000 -0.00175 -0.00175 1.89274 A35 1.87505 0.00211 0.00000 -0.00817 -0.00817 1.86688 A36 1.75830 0.00040 0.00000 -0.01827 -0.01827 1.74003 D1 -1.09672 -0.00007 0.00000 0.02914 0.02915 -1.06758 D2 1.07963 0.00008 0.00000 0.02746 0.02746 1.10709 D3 -3.13547 0.00001 0.00000 0.03116 0.03116 -3.10432 D4 1.00904 -0.00007 0.00000 0.02773 0.02774 1.03678 D5 -3.09778 0.00008 0.00000 0.02605 0.02605 -3.07174 D6 -1.02970 0.00001 0.00000 0.02975 0.02975 -0.99996 D7 3.09249 -0.00007 0.00000 0.02950 0.02951 3.12199 D8 -1.01434 0.00008 0.00000 0.02782 0.02782 -0.98653 D9 1.05374 0.00001 0.00000 0.03152 0.03152 1.08526 D10 -1.26673 0.00000 0.00000 -0.00255 -0.00259 -1.26932 D11 1.17202 -0.00009 0.00000 -0.01031 -0.01027 1.16174 D12 2.85446 0.00002 0.00000 -0.00126 -0.00130 2.85316 D13 -0.98998 -0.00008 0.00000 -0.00902 -0.00898 -0.99896 D14 0.73434 0.00003 0.00000 0.00081 0.00076 0.73510 D15 -3.11010 -0.00006 0.00000 -0.00696 -0.00692 -3.11702 D16 -3.13237 -0.00001 0.00000 0.05613 0.05613 -3.07624 D17 -1.03313 0.00002 0.00000 0.05490 0.05489 -0.97824 D18 1.05856 0.00000 0.00000 0.05171 0.05171 1.11028 D19 -0.98204 0.00006 0.00000 0.05647 0.05648 -0.92556 D20 1.11720 0.00009 0.00000 0.05524 0.05524 1.17244 D21 -3.07429 0.00008 0.00000 0.05205 0.05206 -3.02223 D22 1.12892 0.00000 0.00000 0.05094 0.05094 1.17986 D23 -3.05503 0.00003 0.00000 0.04970 0.04970 -3.00533 D24 -0.96333 0.00002 0.00000 0.04652 0.04652 -0.91681 D25 -3.06967 0.00006 0.00000 0.04977 0.04977 -3.01991 D26 1.16259 0.00005 0.00000 0.04762 0.04762 1.21022 D27 -0.98634 -0.00007 0.00000 0.05156 0.05157 -0.93478 D28 0.27914 -0.00026 0.00000 -0.25517 -0.25514 0.02400 D29 -1.80876 0.00015 0.00000 -0.25267 -0.25264 -2.06140 D30 2.37481 0.00008 0.00000 -0.23906 -0.23902 2.13578 D31 2.70134 -0.00040 0.00000 -0.27069 -0.27073 2.43061 D32 0.61343 0.00002 0.00000 -0.26820 -0.26823 0.34520 D33 -1.48618 -0.00006 0.00000 -0.25458 -0.25461 -1.74080 D34 1.18527 0.00021 0.00000 0.11039 0.11032 1.29559 D35 -2.95283 -0.00026 0.00000 0.09928 0.09924 -2.85359 D36 -0.92573 -0.00031 0.00000 0.11633 0.11630 -0.80943 D37 -2.97257 0.00057 0.00000 0.12200 0.12201 -2.85056 D38 -0.82749 0.00009 0.00000 0.11088 0.11092 -0.71656 D39 1.19961 0.00005 0.00000 0.12794 0.12798 1.32760 D40 -0.94143 0.00018 0.00000 0.11697 0.11696 -0.82447 D41 1.20365 -0.00029 0.00000 0.10585 0.10588 1.30953 D42 -3.05243 -0.00034 0.00000 0.12291 0.12294 -2.92950 D43 1.22979 0.00119 0.00000 0.03282 0.03276 1.26255 D44 -0.89842 0.00026 0.00000 0.03980 0.03979 -0.85863 D45 -2.96433 0.00084 0.00000 0.04126 0.04133 -2.92300 D46 -0.88967 -0.00014 0.00000 -0.02993 -0.02993 -0.91959 Item Value Threshold Converged? Maximum Force 0.002390 0.000450 NO RMS Force 0.000510 0.000300 NO Maximum Displacement 0.451716 0.001800 NO RMS Displacement 0.138069 0.001200 NO Predicted change in Energy=-5.901994D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.352927 1.121285 -0.035500 2 1 0 -1.916069 1.968838 0.491350 3 1 0 -2.582508 1.421793 -1.057136 4 1 0 -3.282046 0.843351 0.461504 5 6 0 -1.395278 -0.067956 -0.038141 6 6 0 -0.107243 0.308044 -0.755981 7 1 0 -0.256277 0.379759 -1.831608 8 1 0 0.716186 -0.793363 -0.629891 9 6 0 0.815535 1.346538 -0.164462 10 1 0 0.429724 1.711286 0.785860 11 1 0 0.911857 2.202212 -0.835234 12 6 0 2.235485 0.785552 0.070721 13 1 0 2.772432 0.681598 -0.874084 14 1 0 2.803119 1.422494 0.747480 15 6 0 -1.140521 -0.564770 1.384974 16 1 0 -0.406041 -1.371007 1.388076 17 1 0 -0.764825 0.227261 2.031370 18 1 0 -2.076472 -0.931553 1.803909 19 8 0 -2.051658 -1.084703 -0.792021 20 1 0 -1.534616 -1.891146 -0.729067 21 8 0 2.147182 -0.473313 0.695771 22 8 0 1.684136 -1.372555 -0.264079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089386 0.000000 3 H 1.089382 1.772344 0.000000 4 H 1.089735 1.770171 1.769242 0.000000 5 C 1.526890 2.167974 2.160374 2.154070 0.000000 6 C 2.494705 2.754255 2.730946 3.442121 1.521744 7 H 2.858637 3.267448 2.664018 3.824730 2.171242 8 H 3.665874 3.976896 3.996352 4.455989 2.309689 9 C 3.179076 2.877327 3.514146 4.175549 2.627631 10 H 2.960723 2.378196 3.543159 3.825671 2.678677 11 H 3.530835 3.132325 3.587322 4.595309 3.333450 12 C 4.601904 4.337337 4.988979 5.531654 3.731322 13 H 5.212087 5.050093 5.408953 6.202150 4.316299 14 H 5.223849 4.757608 5.679930 6.119348 4.523845 15 C 2.516040 2.796285 3.462609 2.724286 1.528720 16 H 3.468205 3.773442 4.302998 3.746107 2.170398 17 H 2.755595 2.594247 3.777532 3.029926 2.183461 18 H 2.770197 3.187602 3.738968 2.530957 2.145454 19 O 2.351483 3.315047 2.575774 2.608174 1.425813 20 H 3.197719 4.066251 3.490168 3.456652 1.954691 21 O 4.829957 4.745092 5.388327 5.591512 3.640325 22 O 4.750723 4.969613 5.161547 5.486317 3.351987 6 7 8 9 10 6 C 0.000000 7 H 1.088267 0.000000 8 H 1.380953 1.940624 0.000000 9 C 1.509928 2.205179 2.192184 0.000000 10 H 2.152835 3.015742 2.891312 1.088579 0.000000 11 H 2.152375 2.382988 3.008974 1.091509 1.761081 12 C 2.529787 3.161075 2.300457 1.544756 2.151553 13 H 2.906203 3.190773 2.542300 2.185212 3.050238 14 H 3.460145 4.135080 3.341028 2.188126 2.391208 15 C 2.532422 3.467048 2.749418 3.143248 2.829318 16 H 2.739612 3.667966 2.380180 3.359713 3.249877 17 H 2.865008 3.899292 3.212068 2.927798 2.276088 18 H 3.459408 4.271959 3.706942 4.174672 3.781804 19 O 2.392027 2.539446 2.787852 3.811241 4.057649 20 H 2.621937 2.829621 2.506206 4.040369 4.373917 21 O 2.792944 3.590541 1.976756 2.413533 2.780333 22 O 2.505079 3.048434 1.185837 2.856196 3.490845 11 12 13 14 15 11 H 0.000000 12 C 2.140016 0.000000 13 H 2.403229 1.091685 0.000000 14 H 2.586467 1.088993 1.783070 0.000000 15 C 4.098508 3.866270 4.687001 4.461828 0.000000 16 H 4.409972 3.655657 4.408316 4.302641 1.090636 17 H 3.863821 3.627353 4.600029 3.975824 1.089169 18 H 5.071062 4.954328 5.769382 5.519781 1.089055 19 O 4.425844 4.756234 5.137937 5.676703 2.416569 20 H 4.769914 4.692338 5.019034 5.654763 2.526609 21 O 3.320909 1.408271 2.046754 2.006741 3.360410 22 O 3.701566 2.252444 2.403339 3.176110 3.369062 16 17 18 19 20 16 H 0.000000 17 H 1.759833 0.000000 18 H 1.776619 1.764938 0.000000 19 O 2.746424 3.368787 2.600561 0.000000 20 H 2.454897 3.563739 2.762316 0.960023 0.000000 21 O 2.793580 3.279392 4.390582 4.496396 4.194764 22 O 2.664294 3.718321 4.314305 3.783878 3.293253 21 22 21 O 0.000000 22 O 1.394403 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.320504 1.108990 0.121888 2 1 0 -1.862899 1.921241 0.685455 3 1 0 -2.596447 1.477039 -0.865608 4 1 0 -3.225648 0.792385 0.639574 5 6 0 -1.360568 -0.071653 -0.004580 6 6 0 -0.107035 0.359943 -0.751631 7 1 0 -0.304281 0.503885 -1.812150 8 1 0 0.724331 -0.742632 -0.737826 9 6 0 0.838356 1.361140 -0.132177 10 1 0 0.494449 1.658030 0.857060 11 1 0 0.902124 2.261072 -0.746545 12 6 0 2.268995 0.793800 0.000747 13 1 0 2.763394 0.757609 -0.971896 14 1 0 2.864554 1.386489 0.693521 15 6 0 -1.040942 -0.662749 1.368529 16 1 0 -0.304778 -1.462990 1.283876 17 1 0 -0.638926 0.085605 2.050172 18 1 0 -1.956154 -1.062718 1.802639 19 8 0 -2.047159 -1.038528 -0.796217 20 1 0 -1.525535 -1.844330 -0.811561 21 8 0 2.212334 -0.505217 0.541644 22 8 0 1.709326 -1.339693 -0.455849 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6394956 1.0683792 0.9478994 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 510.9276562459 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 = 510.9120486563 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.84D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-15-ts074-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999777 -0.019274 -0.008585 -0.000012 Ang= -2.42 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7587 S= 0.5043 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.002395180 A.U. after 17 cycles NFock= 17 Conv=0.58D-08 -V/T= 2.0060 = 0.0000 = 0.0000 = 0.5000 = 0.7585 S= 0.5042 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7585, 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 -0.000098652 -0.000290799 -0.000747564 2 1 -0.000165345 0.000062296 0.000089755 3 1 -0.000150396 0.000058744 -0.000085822 4 1 -0.000009924 -0.000173030 -0.000092067 5 6 0.001765442 -0.000764617 0.000368139 6 6 0.000904715 -0.000232358 0.001080313 7 1 0.001226012 -0.001065311 -0.000206699 8 1 0.002279326 -0.001187415 0.001147106 9 6 0.000623205 -0.001664596 -0.000580762 10 1 -0.000089463 -0.000354435 0.000842169 11 1 -0.000722113 0.000417442 0.000024572 12 6 -0.000553838 0.000045015 -0.000425373 13 1 0.000296858 0.000119573 0.000005362 14 1 -0.000102169 -0.000251785 0.000451561 15 6 -0.000481959 0.000096936 -0.000102352 16 1 -0.000605064 -0.000122948 0.000239282 17 1 0.000449083 0.000242520 -0.000094115 18 1 -0.000198628 0.000224027 0.000164108 19 8 0.000538501 -0.000286019 0.000440569 20 1 -0.000422063 0.000855824 -0.000056642 21 8 0.000954561 -0.000724302 -0.001390950 22 8 -0.005438092 0.004995237 -0.001070590 ------------------------------------------------------------------- Cartesian Forces: Max 0.005438092 RMS 0.001133154 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008401505 RMS 0.001898740 Search for a saddle point. Step number 3 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.20372 0.00103 0.00196 0.00266 0.00383 Eigenvalues --- 0.00565 0.01209 0.02255 0.02972 0.03806 Eigenvalues --- 0.04294 0.04338 0.04402 0.04467 0.04485 Eigenvalues --- 0.04624 0.04769 0.06396 0.06994 0.07160 Eigenvalues --- 0.07491 0.09126 0.09803 0.10159 0.11296 Eigenvalues --- 0.11838 0.12235 0.12376 0.13221 0.14265 Eigenvalues --- 0.14665 0.15695 0.17635 0.17934 0.18736 Eigenvalues --- 0.20653 0.22706 0.23270 0.25040 0.25499 Eigenvalues --- 0.26483 0.27734 0.29125 0.30707 0.31782 Eigenvalues --- 0.32802 0.33015 0.33026 0.33121 0.33182 Eigenvalues --- 0.33285 0.33400 0.33656 0.33748 0.33886 Eigenvalues --- 0.35307 0.46808 0.49609 0.69031 1.39269 Eigenvectors required to have negative eigenvalues: R10 R21 A24 A18 D43 1 0.94066 -0.14368 -0.13929 -0.11989 -0.07100 A35 D28 A23 A17 D32 1 -0.06938 0.06003 0.05913 0.05652 -0.05363 RFO step: Lambda0=1.746673292D-05 Lambda=-1.59541808D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09646358 RMS(Int)= 0.00376387 Iteration 2 RMS(Cart)= 0.00520521 RMS(Int)= 0.00001100 Iteration 3 RMS(Cart)= 0.00001633 RMS(Int)= 0.00000713 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000713 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05864 0.00003 0.00000 0.00069 0.00069 2.05933 R2 2.05863 0.00013 0.00000 0.00016 0.00016 2.05879 R3 2.05930 0.00001 0.00000 0.00027 0.00027 2.05957 R4 2.88540 0.00000 0.00000 0.00103 0.00103 2.88643 R5 2.87568 -0.00044 0.00000 -0.00457 -0.00457 2.87111 R6 2.88886 -0.00009 0.00000 -0.00240 -0.00240 2.88647 R7 2.69440 -0.00066 0.00000 -0.00024 -0.00024 2.69415 R8 2.05653 -0.00003 0.00000 0.00097 0.00097 2.05750 R9 2.85335 -0.00112 0.00000 -0.00584 -0.00584 2.84751 R10 2.24091 -0.00279 0.00000 -0.01194 -0.01194 2.22897 R11 2.05712 0.00065 0.00000 0.00116 0.00116 2.05828 R12 2.06265 0.00025 0.00000 0.00244 0.00244 2.06510 R13 2.91917 -0.00364 0.00000 -0.00606 -0.00606 2.91311 R14 2.06298 0.00013 0.00000 0.00121 0.00121 2.06420 R15 2.05790 0.00008 0.00000 0.00027 0.00027 2.05817 R16 2.66125 -0.00320 0.00000 0.00157 0.00157 2.66281 R17 2.06100 -0.00032 0.00000 0.00034 0.00034 2.06135 R18 2.05823 0.00028 0.00000 0.00044 0.00044 2.05867 R19 2.05802 0.00016 0.00000 0.00023 0.00023 2.05824 R20 1.81418 -0.00095 0.00000 -0.00179 -0.00179 1.81239 R21 2.63504 -0.00146 0.00000 -0.00759 -0.00759 2.62745 A1 1.90016 -0.00009 0.00000 0.00090 0.00090 1.90106 A2 1.89628 0.00000 0.00000 0.00060 0.00060 1.89688 A3 1.93402 0.00027 0.00000 0.00106 0.00106 1.93508 A4 1.89483 -0.00004 0.00000 -0.00131 -0.00131 1.89351 A5 1.92347 0.00015 0.00000 0.00007 0.00007 1.92354 A6 1.91441 -0.00031 0.00000 -0.00135 -0.00135 1.91306 A7 1.91690 -0.00046 0.00000 -0.00263 -0.00264 1.91426 A8 1.93481 -0.00024 0.00000 -0.00050 -0.00051 1.93430 A9 1.84169 -0.00026 0.00000 -0.00585 -0.00585 1.83584 A10 1.95884 0.00087 0.00000 0.00904 0.00904 1.96789 A11 1.89276 -0.00003 0.00000 0.00004 0.00002 1.89278 A12 1.91472 0.00005 0.00000 -0.00103 -0.00104 1.91367 A13 1.94616 -0.00017 0.00000 0.00201 0.00201 1.94817 A14 2.09719 -0.00028 0.00000 0.00760 0.00759 2.10478 A15 2.01039 0.00070 0.00000 -0.00389 -0.00392 2.00647 A16 1.93462 0.00171 0.00000 0.00334 0.00335 1.93797 A17 1.93089 0.00274 0.00000 -0.00217 -0.00217 1.92872 A18 1.95157 -0.00826 0.00000 -0.00673 -0.00673 1.94484 A19 1.88083 -0.00104 0.00000 -0.00096 -0.00096 1.87987 A20 1.89078 0.00303 0.00000 0.00281 0.00282 1.89360 A21 1.87249 0.00206 0.00000 0.00399 0.00397 1.87646 A22 1.93364 -0.00010 0.00000 0.00376 0.00375 1.93739 A23 1.94050 0.00409 0.00000 0.00140 0.00138 1.94188 A24 1.91194 -0.00840 0.00000 -0.00228 -0.00229 1.90965 A25 1.91470 -0.00079 0.00000 0.00110 0.00110 1.91580 A26 1.90694 0.00244 0.00000 0.00558 0.00558 1.91251 A27 1.85427 0.00285 0.00000 -0.01001 -0.01002 1.84425 A28 1.93384 0.00049 0.00000 0.00128 0.00128 1.93511 A29 1.95372 -0.00037 0.00000 0.00073 0.00073 1.95445 A30 1.90111 -0.00004 0.00000 0.00023 0.00023 1.90134 A31 1.87924 -0.00002 0.00000 0.00200 0.00200 1.88124 A32 1.90573 -0.00021 0.00000 -0.00347 -0.00347 1.90225 A33 1.88921 0.00014 0.00000 -0.00094 -0.00094 1.88827 A34 1.89274 -0.00016 0.00000 0.00076 0.00076 1.89350 A35 1.86688 -0.00796 0.00000 0.00674 0.00674 1.87362 A36 1.74003 -0.00070 0.00000 0.01124 0.01124 1.75127 D1 -1.06758 -0.00044 0.00000 -0.00989 -0.00988 -1.07746 D2 1.10709 0.00018 0.00000 -0.00055 -0.00055 1.10654 D3 -3.10432 -0.00004 0.00000 -0.00546 -0.00546 -3.10978 D4 1.03678 -0.00028 0.00000 -0.00802 -0.00801 1.02877 D5 -3.07174 0.00035 0.00000 0.00133 0.00132 -3.07042 D6 -0.99996 0.00013 0.00000 -0.00359 -0.00359 -1.00355 D7 3.12199 -0.00042 0.00000 -0.01044 -0.01043 3.11156 D8 -0.98653 0.00020 0.00000 -0.00109 -0.00110 -0.98762 D9 1.08526 -0.00002 0.00000 -0.00601 -0.00601 1.07924 D10 -1.26932 0.00051 0.00000 0.05645 0.05644 -1.21288 D11 1.16174 0.00112 0.00000 0.06217 0.06218 1.22393 D12 2.85316 0.00053 0.00000 0.05262 0.05262 2.90578 D13 -0.99896 0.00114 0.00000 0.05835 0.05837 -0.94059 D14 0.73510 -0.00007 0.00000 0.04810 0.04809 0.78319 D15 -3.11702 0.00054 0.00000 0.05383 0.05384 -3.06318 D16 -3.07624 -0.00037 0.00000 -0.02928 -0.02928 -3.10552 D17 -0.97824 -0.00030 0.00000 -0.02536 -0.02536 -1.00360 D18 1.11028 -0.00039 0.00000 -0.02592 -0.02592 1.08435 D19 -0.92556 -0.00051 0.00000 -0.02653 -0.02652 -0.95209 D20 1.17244 -0.00044 0.00000 -0.02261 -0.02260 1.14983 D21 -3.02223 -0.00053 0.00000 -0.02317 -0.02317 -3.04540 D22 1.17986 0.00006 0.00000 -0.02123 -0.02123 1.15863 D23 -3.00533 0.00013 0.00000 -0.01731 -0.01731 -3.02264 D24 -0.91681 0.00004 0.00000 -0.01788 -0.01788 -0.93469 D25 -3.01991 -0.00012 0.00000 -0.01919 -0.01920 -3.03910 D26 1.21022 0.00056 0.00000 -0.01310 -0.01311 1.19711 D27 -0.93478 -0.00053 0.00000 -0.02365 -0.02364 -0.95841 D28 0.02400 0.00174 0.00000 0.12355 0.12356 0.14756 D29 -2.06140 0.00015 0.00000 0.12400 0.12401 -1.93739 D30 2.13578 0.00115 0.00000 0.12487 0.12487 2.26065 D31 2.43061 0.00202 0.00000 0.13194 0.13194 2.56255 D32 0.34520 0.00043 0.00000 0.13239 0.13239 0.47759 D33 -1.74080 0.00143 0.00000 0.13325 0.13324 -1.60755 D34 1.29559 -0.00069 0.00000 -0.02634 -0.02634 1.26925 D35 -2.85359 0.00106 0.00000 -0.02133 -0.02133 -2.87492 D36 -0.80943 0.00181 0.00000 -0.03419 -0.03419 -0.84362 D37 -2.85056 -0.00181 0.00000 -0.02456 -0.02457 -2.87513 D38 -0.71656 -0.00006 0.00000 -0.01956 -0.01956 -0.73612 D39 1.32760 0.00069 0.00000 -0.03242 -0.03242 1.29518 D40 -0.82447 -0.00040 0.00000 -0.02217 -0.02217 -0.84664 D41 1.30953 0.00135 0.00000 -0.01717 -0.01716 1.29237 D42 -2.92950 0.00209 0.00000 -0.03003 -0.03002 -2.95952 D43 1.26255 -0.00531 0.00000 -0.03790 -0.03791 1.22464 D44 -0.85863 -0.00145 0.00000 -0.04462 -0.04463 -0.90326 D45 -2.92300 -0.00335 0.00000 -0.04327 -0.04325 -2.96625 D46 -0.91959 -0.00026 0.00000 0.00716 0.00716 -0.91243 Item Value Threshold Converged? Maximum Force 0.008402 0.000450 NO RMS Force 0.001899 0.000300 NO Maximum Displacement 0.311284 0.001800 NO RMS Displacement 0.095937 0.001200 NO Predicted change in Energy=-8.975169D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.372549 1.106196 -0.092537 2 1 0 -1.973272 1.975043 0.430187 3 1 0 -2.560521 1.374555 -1.131567 4 1 0 -3.319356 0.825864 0.368772 5 6 0 -1.398763 -0.068262 -0.018746 6 6 0 -0.092939 0.306297 -0.699092 7 1 0 -0.213887 0.396779 -1.777346 8 1 0 0.699284 -0.781137 -0.622631 9 6 0 0.833831 1.317947 -0.076023 10 1 0 0.505880 1.582105 0.928472 11 1 0 0.855302 2.234648 -0.670510 12 6 0 2.277656 0.784006 0.005523 13 1 0 2.742571 0.759871 -0.982630 14 1 0 2.883176 1.384585 0.682921 15 6 0 -1.202975 -0.521421 1.426737 16 1 0 -0.480005 -1.336228 1.484079 17 1 0 -0.844209 0.287180 2.062537 18 1 0 -2.157726 -0.866275 1.821488 19 8 0 -2.015150 -1.112167 -0.769017 20 1 0 -1.485195 -1.906269 -0.677480 21 8 0 2.266794 -0.513885 0.554088 22 8 0 1.701224 -1.359789 -0.393414 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089751 0.000000 3 H 1.089464 1.773280 0.000000 4 H 1.089879 1.770968 1.768590 0.000000 5 C 1.527434 2.169492 2.160965 2.153673 0.000000 6 C 2.490857 2.756019 2.723448 3.438030 1.519323 7 H 2.828723 3.234124 2.622931 3.799194 2.170915 8 H 3.644061 3.980893 3.941110 4.440135 2.296665 9 C 3.213406 2.927089 3.555137 4.205823 2.628561 10 H 3.091003 2.559079 3.699953 3.939238 2.692322 11 H 3.467921 3.046270 3.552489 4.526870 3.287705 12 C 4.662384 4.435008 5.004965 5.608944 3.773991 13 H 5.203523 5.070687 5.340674 6.211087 4.331920 14 H 5.319913 4.898735 5.738144 6.235565 4.575817 15 C 2.515002 2.796212 3.461586 2.722781 1.527452 16 H 3.468844 3.782202 4.303312 3.739046 2.170331 17 H 2.766036 2.605423 3.785553 3.047192 2.183028 18 H 2.756862 3.169042 3.728820 2.514578 2.144600 19 O 2.346592 3.312206 2.571509 2.598361 1.425685 20 H 3.194449 4.065677 3.482288 3.453019 1.954398 21 O 4.956439 4.918158 5.450744 5.747551 3.736714 22 O 4.771502 5.030044 5.117028 5.528493 3.379104 6 7 8 9 10 6 C 0.000000 7 H 1.088782 0.000000 8 H 1.347581 1.885401 0.000000 9 C 1.506836 2.200174 2.173255 0.000000 10 H 2.152960 3.040480 2.833414 1.089193 0.000000 11 H 2.149073 2.397084 3.020197 1.092802 1.762002 12 C 2.518811 3.088099 2.309872 1.541549 2.151276 13 H 2.885522 3.082864 2.584439 2.185560 3.054696 14 H 3.453972 4.076821 3.341287 2.186379 2.398092 15 C 2.537016 3.476714 2.808194 3.128921 2.755590 16 H 2.759338 3.702841 2.477312 3.347347 3.130070 17 H 2.862057 3.892817 3.276248 2.907187 2.187618 18 H 3.462888 4.280821 3.760780 4.161825 3.726505 19 O 2.389943 2.556990 2.738460 3.808200 4.061547 20 H 2.614248 2.851309 2.457821 4.016865 4.325762 21 O 2.794906 3.524014 1.978176 2.409572 2.762998 22 O 2.467448 2.944223 1.179518 2.832557 3.439618 11 12 13 14 15 11 H 0.000000 12 C 2.141138 0.000000 13 H 2.415402 1.092325 0.000000 14 H 2.581986 1.089136 1.784403 0.000000 15 C 4.028755 3.979797 4.797301 4.569765 0.000000 16 H 4.379093 3.779712 4.567634 4.399508 1.090818 17 H 3.761717 3.771496 4.728792 4.123231 1.089400 18 H 4.990402 5.068902 5.875401 5.636789 1.089174 19 O 4.410258 4.756424 5.117233 5.686431 2.414528 20 H 4.756593 4.675802 5.007537 5.635874 2.534794 21 O 3.323611 1.409101 2.051907 2.000178 3.577831 22 O 3.703018 2.255500 2.434037 3.176018 3.528482 16 17 18 19 20 16 H 0.000000 17 H 1.761452 0.000000 18 H 1.774668 1.764622 0.000000 19 O 2.735564 3.368527 2.606052 0.000000 20 H 2.451059 3.567882 2.789037 0.959078 0.000000 21 O 3.014305 3.549009 4.615935 4.521459 4.187233 22 O 2.878071 3.901722 4.476700 3.743505 3.245397 21 22 21 O 0.000000 22 O 1.390389 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.361283 1.096068 -0.054359 2 1 0 -1.959990 1.964516 0.467482 3 1 0 -2.566940 1.369316 -1.088754 4 1 0 -3.298997 0.806458 0.419620 5 6 0 -1.378505 -0.072059 -0.002552 6 6 0 -0.085815 0.315558 -0.700441 7 1 0 -0.223845 0.411635 -1.776156 8 1 0 0.714873 -0.766816 -0.642668 9 6 0 0.843457 1.329848 -0.085443 10 1 0 0.529108 1.585738 0.925521 11 1 0 0.849594 2.250206 -0.674612 12 6 0 2.291964 0.805411 -0.029160 13 1 0 2.741873 0.790382 -1.024414 14 1 0 2.903663 1.406104 0.642561 15 6 0 -1.157562 -0.532471 1.437001 16 1 0 -0.428266 -1.342595 1.478367 17 1 0 -0.794635 0.274781 2.072154 18 1 0 -2.103795 -0.886257 1.844161 19 8 0 -1.999164 -1.115700 -0.749662 20 1 0 -1.462474 -1.906657 -0.671037 21 8 0 2.298331 -0.495774 0.511619 22 8 0 1.724119 -1.339894 -0.432269 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6684622 1.0418529 0.9287524 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 509.4853645465 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 = 509.4699597558 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.83D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-15-ts074-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999637 0.025791 0.007490 -0.001912 Ang= 3.09 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) = -462.003078811 A.U. after 15 cycles NFock= 15 Conv=0.53D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7581 S= 0.5041 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7581, 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 -0.000039054 -0.000068376 0.000046700 2 1 0.000125806 -0.000000591 0.000055471 3 1 0.000065164 0.000015205 0.000028659 4 1 -0.000033406 0.000014647 -0.000033762 5 6 -0.000468738 0.000454508 -0.000511483 6 6 -0.001211847 0.000400601 0.000386892 7 1 0.000370199 -0.000123721 -0.000102448 8 1 -0.000076130 0.000055365 -0.000084428 9 6 0.000111537 0.000385158 -0.000658065 10 1 0.000138981 -0.000445259 0.000080291 11 1 -0.000256557 0.000214311 0.000441611 12 6 0.000135249 -0.000090208 -0.000076756 13 1 -0.000049557 -0.000211301 0.000002422 14 1 0.000006647 0.000120490 -0.000137025 15 6 0.000207370 0.000147034 -0.000040760 16 1 0.000160509 -0.000160037 -0.000112807 17 1 0.000047798 -0.000070335 -0.000016785 18 1 0.000041783 0.000059129 0.000034521 19 8 -0.000033439 -0.000050837 0.000201870 20 1 0.000116762 -0.000060094 -0.000097219 21 8 -0.000210885 0.000079738 0.000337961 22 8 0.000851808 -0.000665428 0.000255137 ------------------------------------------------------------------- Cartesian Forces: Max 0.001211847 RMS 0.000289512 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001964049 RMS 0.000443434 Search for a saddle point. Step number 4 out of a maximum of 113 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 --- -0.20341 0.00114 0.00188 0.00267 0.00378 Eigenvalues --- 0.00564 0.01415 0.02255 0.02972 0.03825 Eigenvalues --- 0.04294 0.04340 0.04404 0.04467 0.04487 Eigenvalues --- 0.04625 0.04771 0.06415 0.06994 0.07183 Eigenvalues --- 0.07529 0.09131 0.09806 0.10192 0.11297 Eigenvalues --- 0.11839 0.12236 0.12378 0.13225 0.14266 Eigenvalues --- 0.14668 0.15695 0.17636 0.17934 0.18741 Eigenvalues --- 0.20654 0.22710 0.23273 0.25044 0.25511 Eigenvalues --- 0.26484 0.27737 0.29125 0.30712 0.31781 Eigenvalues --- 0.32805 0.33014 0.33026 0.33121 0.33182 Eigenvalues --- 0.33285 0.33399 0.33656 0.33748 0.33885 Eigenvalues --- 0.35301 0.46819 0.49613 0.69110 1.39763 Eigenvectors required to have negative eigenvalues: R10 R21 A24 A18 A35 1 0.94103 -0.14291 -0.13913 -0.11934 -0.06965 D43 A23 D28 D32 A17 1 -0.06943 0.05855 0.05682 -0.05675 0.05671 RFO step: Lambda0=4.005550495D-06 Lambda=-3.15269835D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06084328 RMS(Int)= 0.00160852 Iteration 2 RMS(Cart)= 0.00230887 RMS(Int)= 0.00002395 Iteration 3 RMS(Cart)= 0.00000480 RMS(Int)= 0.00002383 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002383 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05933 0.00007 0.00000 0.00016 0.00016 2.05949 R2 2.05879 -0.00003 0.00000 -0.00012 -0.00012 2.05867 R3 2.05957 0.00001 0.00000 -0.00023 -0.00023 2.05934 R4 2.88643 -0.00011 0.00000 -0.00195 -0.00195 2.88448 R5 2.87111 -0.00043 0.00000 -0.00322 -0.00322 2.86789 R6 2.88647 -0.00006 0.00000 0.00146 0.00146 2.88793 R7 2.69415 -0.00001 0.00000 -0.00151 -0.00151 2.69264 R8 2.05750 0.00005 0.00000 0.00101 0.00101 2.05851 R9 2.84751 0.00010 0.00000 -0.00168 -0.00168 2.84582 R10 2.22897 0.00011 0.00000 0.01366 0.01366 2.24263 R11 2.05828 -0.00008 0.00000 0.00002 0.00002 2.05830 R12 2.06510 -0.00007 0.00000 0.00022 0.00022 2.06531 R13 2.91311 0.00088 0.00000 -0.00518 -0.00518 2.90793 R14 2.06420 -0.00002 0.00000 0.00003 0.00003 2.06423 R15 2.05817 -0.00001 0.00000 -0.00018 -0.00018 2.05799 R16 2.66281 0.00068 0.00000 0.00193 0.00193 2.66475 R17 2.06135 0.00022 0.00000 0.00116 0.00116 2.06251 R18 2.05867 -0.00005 0.00000 -0.00055 -0.00055 2.05812 R19 2.05824 -0.00004 0.00000 -0.00028 -0.00028 2.05796 R20 1.81239 0.00011 0.00000 0.00028 0.00028 1.81267 R21 2.62745 -0.00006 0.00000 0.00052 0.00052 2.62797 A1 1.90106 0.00006 0.00000 -0.00001 -0.00001 1.90106 A2 1.89688 0.00006 0.00000 0.00101 0.00101 1.89790 A3 1.93508 -0.00018 0.00000 -0.00354 -0.00354 1.93154 A4 1.89351 0.00000 0.00000 0.00075 0.00075 1.89426 A5 1.92354 -0.00002 0.00000 0.00087 0.00087 1.92441 A6 1.91306 0.00009 0.00000 0.00100 0.00100 1.91405 A7 1.91426 0.00015 0.00000 0.00252 0.00251 1.91677 A8 1.93430 0.00027 0.00000 0.00307 0.00307 1.93737 A9 1.83584 -0.00002 0.00000 0.00420 0.00419 1.84003 A10 1.96789 -0.00055 0.00000 -0.01182 -0.01181 1.95607 A11 1.89278 0.00018 0.00000 0.00462 0.00459 1.89737 A12 1.91367 0.00000 0.00000 -0.00142 -0.00142 1.91225 A13 1.94817 0.00046 0.00000 0.00984 0.00984 1.95801 A14 2.10478 -0.00037 0.00000 -0.00087 -0.00087 2.10391 A15 2.00647 -0.00012 0.00000 -0.00776 -0.00777 1.99871 A16 1.93797 -0.00042 0.00000 -0.00372 -0.00386 1.93411 A17 1.92872 -0.00071 0.00000 0.00860 0.00857 1.93728 A18 1.94484 0.00196 0.00000 -0.00587 -0.00597 1.93888 A19 1.87987 0.00022 0.00000 -0.00111 -0.00103 1.87883 A20 1.89360 -0.00092 0.00000 -0.01358 -0.01364 1.87996 A21 1.87646 -0.00020 0.00000 0.01609 0.01610 1.89256 A22 1.93739 0.00010 0.00000 0.00668 0.00667 1.94406 A23 1.94188 -0.00090 0.00000 0.00010 0.00008 1.94196 A24 1.90965 0.00181 0.00000 -0.01208 -0.01208 1.89756 A25 1.91580 0.00018 0.00000 0.00125 0.00124 1.91704 A26 1.91251 -0.00048 0.00000 0.00047 0.00049 1.91300 A27 1.84425 -0.00073 0.00000 0.00328 0.00326 1.84752 A28 1.93511 -0.00021 0.00000 -0.00537 -0.00537 1.92974 A29 1.95445 0.00006 0.00000 0.00187 0.00187 1.95632 A30 1.90134 0.00009 0.00000 0.00372 0.00372 1.90506 A31 1.88124 0.00004 0.00000 -0.00066 -0.00067 1.88058 A32 1.90225 0.00006 0.00000 -0.00010 -0.00009 1.90216 A33 1.88827 -0.00004 0.00000 0.00058 0.00057 1.88883 A34 1.89350 0.00002 0.00000 0.00058 0.00058 1.89408 A35 1.87362 0.00179 0.00000 0.00000 0.00000 1.87362 A36 1.75127 0.00008 0.00000 0.00345 0.00345 1.75472 D1 -1.07746 0.00023 0.00000 -0.01358 -0.01358 -1.09104 D2 1.10654 -0.00018 0.00000 -0.02476 -0.02476 1.08178 D3 -3.10978 -0.00004 0.00000 -0.02243 -0.02242 -3.13220 D4 1.02877 0.00017 0.00000 -0.01533 -0.01533 1.01344 D5 -3.07042 -0.00023 0.00000 -0.02650 -0.02651 -3.09692 D6 -1.00355 -0.00010 0.00000 -0.02417 -0.02417 -1.02772 D7 3.11156 0.00022 0.00000 -0.01325 -0.01325 3.09831 D8 -0.98762 -0.00019 0.00000 -0.02442 -0.02443 -1.01205 D9 1.07924 -0.00005 0.00000 -0.02209 -0.02209 1.05715 D10 -1.21288 -0.00013 0.00000 -0.05595 -0.05595 -1.26883 D11 1.22393 -0.00019 0.00000 -0.05709 -0.05709 1.16683 D12 2.90578 -0.00020 0.00000 -0.05337 -0.05338 2.85240 D13 -0.94059 -0.00026 0.00000 -0.05452 -0.05452 -0.99511 D14 0.78319 0.00003 0.00000 -0.04712 -0.04711 0.73608 D15 -3.06318 -0.00003 0.00000 -0.04827 -0.04826 -3.11144 D16 -3.10552 0.00004 0.00000 -0.02172 -0.02172 -3.12724 D17 -1.00360 -0.00001 0.00000 -0.02501 -0.02502 -1.02862 D18 1.08435 0.00004 0.00000 -0.02067 -0.02066 1.06369 D19 -0.95209 0.00004 0.00000 -0.02476 -0.02477 -0.97686 D20 1.14983 -0.00001 0.00000 -0.02806 -0.02807 1.12177 D21 -3.04540 0.00004 0.00000 -0.02371 -0.02371 -3.06911 D22 1.15863 -0.00010 0.00000 -0.02776 -0.02775 1.13087 D23 -3.02264 -0.00015 0.00000 -0.03106 -0.03105 -3.05369 D24 -0.93469 -0.00010 0.00000 -0.02671 -0.02670 -0.96138 D25 -3.03910 -0.00009 0.00000 -0.04049 -0.04048 -3.07958 D26 1.19711 -0.00034 0.00000 -0.04777 -0.04779 1.14932 D27 -0.95841 0.00022 0.00000 -0.03524 -0.03524 -0.99365 D28 0.14756 -0.00020 0.00000 0.11325 0.11324 0.26080 D29 -1.93739 0.00026 0.00000 0.11144 0.11145 -1.82594 D30 2.26065 -0.00031 0.00000 0.08936 0.08936 2.35001 D31 2.56255 -0.00004 0.00000 0.11873 0.11871 2.68126 D32 0.47759 0.00041 0.00000 0.11692 0.11692 0.59451 D33 -1.60755 -0.00015 0.00000 0.09484 0.09484 -1.51272 D34 1.26925 0.00009 0.00000 -0.08331 -0.08335 1.18590 D35 -2.87492 -0.00024 0.00000 -0.07692 -0.07694 -2.95187 D36 -0.84362 -0.00056 0.00000 -0.08021 -0.08023 -0.92385 D37 -2.87513 0.00022 0.00000 -0.10100 -0.10096 -2.97609 D38 -0.73612 -0.00012 0.00000 -0.09460 -0.09455 -0.83067 D39 1.29518 -0.00044 0.00000 -0.09790 -0.09783 1.19734 D40 -0.84664 -0.00010 0.00000 -0.10082 -0.10086 -0.94750 D41 1.29237 -0.00043 0.00000 -0.09442 -0.09445 1.19792 D42 -2.95952 -0.00075 0.00000 -0.09772 -0.09774 -3.05726 D43 1.22464 0.00116 0.00000 0.01653 0.01654 1.24118 D44 -0.90326 0.00019 0.00000 0.01568 0.01567 -0.88758 D45 -2.96625 0.00062 0.00000 0.01215 0.01215 -2.95410 D46 -0.91243 0.00012 0.00000 0.02414 0.02414 -0.88829 Item Value Threshold Converged? Maximum Force 0.001964 0.000450 NO RMS Force 0.000443 0.000300 NO Maximum Displacement 0.221326 0.001800 NO RMS Displacement 0.061397 0.001200 NO Predicted change in Energy=-1.842073D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.354051 1.125903 -0.091783 2 1 0 -1.944313 1.970303 0.462151 3 1 0 -2.509046 1.424813 -1.127843 4 1 0 -3.318483 0.858932 0.339686 5 6 0 -1.411006 -0.072349 -0.022779 6 6 0 -0.087145 0.276257 -0.677786 7 1 0 -0.167211 0.332557 -1.762696 8 1 0 0.722011 -0.803100 -0.542478 9 6 0 0.822344 1.307696 -0.063918 10 1 0 0.528979 1.520175 0.963292 11 1 0 0.781701 2.246992 -0.621176 12 6 0 2.280774 0.817338 -0.042428 13 1 0 2.691602 0.744964 -1.051980 14 1 0 2.907369 1.468066 0.565800 15 6 0 -1.231339 -0.545657 1.419154 16 1 0 -0.544772 -1.393025 1.461810 17 1 0 -0.831417 0.238318 2.060721 18 1 0 -2.197432 -0.852016 1.817631 19 8 0 -2.042905 -1.096403 -0.785872 20 1 0 -1.511635 -1.892822 -0.726033 21 8 0 2.323648 -0.448360 0.577746 22 8 0 1.741499 -1.358937 -0.297407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089834 0.000000 3 H 1.089400 1.773292 0.000000 4 H 1.089756 1.771577 1.768912 0.000000 5 C 1.526402 2.166102 2.160637 2.153400 0.000000 6 C 2.490816 2.760131 2.717966 3.437485 1.517620 7 H 2.864196 3.284851 2.660874 3.824604 2.176761 8 H 3.658734 3.976220 3.968120 4.457146 2.313839 9 C 3.181715 2.893127 3.499116 4.184582 2.625656 10 H 3.095237 2.563383 3.689382 3.953365 2.696666 11 H 3.371949 2.946406 3.429534 4.434126 3.247366 12 C 4.645347 4.408547 4.948689 5.612434 3.797522 13 H 5.150311 5.028495 5.245445 6.170157 4.307975 14 H 5.313382 4.878709 5.675196 6.259664 4.622517 15 C 2.517444 2.784644 3.464460 2.737570 1.528225 16 H 3.468738 3.777566 4.301731 3.744856 2.167615 17 H 2.781995 2.606480 3.793304 3.087494 2.184813 18 H 2.753644 3.141159 3.735890 2.523573 2.147896 19 O 2.348875 3.312395 2.586650 2.591778 1.424884 20 H 3.197599 4.064815 3.487546 3.460145 1.954179 21 O 4.980707 4.907014 5.456441 5.796493 3.801271 22 O 4.794814 5.024538 5.148400 5.561317 3.415995 6 7 8 9 10 6 C 0.000000 7 H 1.089316 0.000000 8 H 1.355748 1.889276 0.000000 9 C 1.505945 2.194530 2.166691 0.000000 10 H 2.149436 3.053870 2.775286 1.089205 0.000000 11 H 2.154506 2.422511 3.051691 1.092916 1.761439 12 C 2.510675 3.031000 2.303391 1.538809 2.138746 13 H 2.842735 2.974560 2.556440 2.187936 3.056012 14 H 3.454566 4.020487 3.340998 2.183940 2.411939 15 C 2.526238 3.468111 2.780261 3.138795 2.752125 16 H 2.752053 3.676632 2.443342 3.389800 3.144550 17 H 2.838099 3.881826 3.205361 2.896996 2.167531 18 H 3.457372 4.282961 3.754419 4.162166 3.713557 19 O 2.391835 2.552321 2.791062 3.809273 4.064559 20 H 2.595458 2.799011 2.492060 4.016114 4.320471 21 O 2.813069 3.505978 1.986451 2.397787 2.691582 22 O 2.482436 2.941326 1.186748 2.830247 3.368806 11 12 13 14 15 11 H 0.000000 12 C 2.150832 0.000000 13 H 2.467671 1.092343 0.000000 14 H 2.556189 1.089041 1.785117 0.000000 15 C 4.001770 4.040905 4.812658 4.681046 0.000000 16 H 4.398645 3.890005 4.622148 4.572302 1.091433 17 H 3.718803 3.800557 4.728347 4.210177 1.089111 18 H 4.942354 5.128439 5.889624 5.745333 1.089025 19 O 4.379933 4.786367 5.086944 5.736613 2.413316 20 H 4.733756 4.711120 4.973064 5.700175 2.548577 21 O 3.328654 1.410123 2.053149 2.003387 3.654500 22 O 3.745499 2.256547 2.428678 3.177471 3.527857 16 17 18 19 20 16 H 0.000000 17 H 1.761289 0.000000 18 H 1.774989 1.764629 0.000000 19 O 2.717437 3.369313 2.619510 0.000000 20 H 2.443620 3.573577 2.832635 0.959224 0.000000 21 O 3.146712 3.553193 4.705361 4.620195 4.300664 22 O 2.884968 3.838214 4.499504 3.824819 3.324401 21 22 21 O 0.000000 22 O 1.390662 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.339999 1.127379 -0.014808 2 1 0 -1.918362 1.951096 0.560909 3 1 0 -2.516244 1.463816 -1.035856 4 1 0 -3.295446 0.844719 0.426543 5 6 0 -1.396453 -0.072450 -0.009063 6 6 0 -0.086234 0.299988 -0.678232 7 1 0 -0.188725 0.395769 -1.758478 8 1 0 0.724898 -0.783461 -0.599136 9 6 0 0.836401 1.308513 -0.046176 10 1 0 0.564509 1.483379 0.993951 11 1 0 0.784790 2.267482 -0.567883 12 6 0 2.294666 0.817916 -0.072796 13 1 0 2.684447 0.782435 -1.092612 14 1 0 2.934121 1.446145 0.545617 15 6 0 -1.187238 -0.597955 1.410635 16 1 0 -0.500447 -1.446211 1.408155 17 1 0 -0.773636 0.162183 2.071912 18 1 0 -2.145053 -0.918774 1.817625 19 8 0 -2.044644 -1.068115 -0.795696 20 1 0 -1.512731 -1.866106 -0.775935 21 8 0 2.349614 -0.469532 0.499834 22 8 0 1.748908 -1.347705 -0.395658 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6875687 1.0270477 0.9155457 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 508.5838687511 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 = 508.5684971330 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.84D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-15-ts074-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999939 -0.010934 -0.000387 0.001445 Ang= -1.26 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) = -462.003140815 A.U. after 15 cycles NFock= 15 Conv=0.43D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7583 S= 0.5042 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7583, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000034564 0.000086100 0.000002236 2 1 -0.000149344 0.000016385 -0.000015882 3 1 -0.000057016 0.000021324 -0.000049631 4 1 -0.000000143 -0.000029910 0.000011204 5 6 0.000604769 -0.000489439 0.000562046 6 6 0.001553413 -0.000477336 -0.000439305 7 1 -0.000307754 -0.000104154 0.000059934 8 1 -0.000191758 0.000196147 0.000135728 9 6 -0.000157470 -0.000457888 0.000776043 10 1 -0.000192129 0.000406603 -0.000019297 11 1 0.000284087 -0.000100687 -0.000409533 12 6 -0.000122535 0.000230913 -0.000041148 13 1 0.000004658 0.000109096 -0.000044896 14 1 0.000064360 -0.000075533 0.000086728 15 6 -0.000272761 -0.000254361 0.000002685 16 1 -0.000177951 0.000155850 0.000141898 17 1 -0.000008128 0.000078877 0.000040346 18 1 -0.000073576 -0.000051187 -0.000017795 19 8 -0.000048235 0.000084085 -0.000243831 20 1 -0.000126893 0.000103423 0.000082153 21 8 0.000011145 -0.000205044 -0.000419030 22 8 -0.000671304 0.000756735 -0.000200650 ------------------------------------------------------------------- Cartesian Forces: Max 0.001553413 RMS 0.000325924 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002652291 RMS 0.000597269 Search for a saddle point. Step number 5 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.20563 0.00159 0.00188 0.00270 0.00373 Eigenvalues --- 0.00505 0.01263 0.02270 0.02993 0.03808 Eigenvalues --- 0.04294 0.04344 0.04403 0.04468 0.04487 Eigenvalues --- 0.04626 0.04772 0.06409 0.06995 0.07167 Eigenvalues --- 0.07530 0.09134 0.09808 0.10175 0.11304 Eigenvalues --- 0.11839 0.12234 0.12373 0.13223 0.14265 Eigenvalues --- 0.14668 0.15695 0.17637 0.17933 0.18742 Eigenvalues --- 0.20654 0.22718 0.23294 0.25021 0.25519 Eigenvalues --- 0.26484 0.27737 0.29131 0.30730 0.31780 Eigenvalues --- 0.32805 0.33010 0.33026 0.33121 0.33182 Eigenvalues --- 0.33286 0.33398 0.33657 0.33750 0.33884 Eigenvalues --- 0.35316 0.46901 0.49631 0.69091 1.40132 Eigenvectors required to have negative eigenvalues: R10 R21 A24 A18 A35 1 0.94117 -0.14175 -0.14052 -0.11880 -0.07076 D43 D33 A17 A23 D32 1 -0.06238 -0.06156 0.05943 0.05797 -0.05785 RFO step: Lambda0=1.240578502D-05 Lambda=-1.11479380D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01587399 RMS(Int)= 0.00014721 Iteration 2 RMS(Cart)= 0.00021322 RMS(Int)= 0.00000549 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000549 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05949 -0.00005 0.00000 -0.00015 -0.00015 2.05934 R2 2.05867 0.00006 0.00000 0.00015 0.00015 2.05881 R3 2.05934 0.00001 0.00000 0.00010 0.00010 2.05944 R4 2.88448 0.00018 0.00000 0.00140 0.00140 2.88588 R5 2.86789 0.00053 0.00000 0.00153 0.00153 2.86942 R6 2.88793 0.00012 0.00000 -0.00070 -0.00070 2.88723 R7 2.69264 0.00003 0.00000 0.00071 0.00071 2.69335 R8 2.05851 -0.00004 0.00000 -0.00041 -0.00041 2.05810 R9 2.84582 -0.00005 0.00000 0.00024 0.00024 2.84606 R10 2.24263 0.00023 0.00000 -0.00873 -0.00873 2.23389 R11 2.05830 0.00011 0.00000 0.00017 0.00017 2.05847 R12 2.06531 0.00011 0.00000 0.00027 0.00027 2.06558 R13 2.90793 -0.00119 0.00000 0.00120 0.00120 2.90913 R14 2.06423 0.00004 0.00000 0.00012 0.00012 2.06435 R15 2.05799 0.00004 0.00000 0.00011 0.00011 2.05810 R16 2.66475 -0.00091 0.00000 -0.00060 -0.00060 2.66414 R17 2.06251 -0.00023 0.00000 -0.00065 -0.00065 2.06186 R18 2.05812 0.00008 0.00000 0.00040 0.00040 2.05852 R19 2.05796 0.00007 0.00000 0.00019 0.00019 2.05815 R20 1.81267 -0.00015 0.00000 -0.00023 -0.00023 1.81244 R21 2.62797 -0.00022 0.00000 -0.00013 -0.00013 2.62784 A1 1.90106 -0.00007 0.00000 0.00003 0.00003 1.90109 A2 1.89790 -0.00007 0.00000 -0.00045 -0.00045 1.89744 A3 1.93154 0.00021 0.00000 0.00204 0.00204 1.93358 A4 1.89426 -0.00001 0.00000 -0.00052 -0.00052 1.89374 A5 1.92441 0.00003 0.00000 -0.00001 -0.00001 1.92440 A6 1.91405 -0.00010 0.00000 -0.00114 -0.00114 1.91291 A7 1.91677 -0.00017 0.00000 -0.00132 -0.00132 1.91544 A8 1.93737 -0.00031 0.00000 -0.00189 -0.00189 1.93548 A9 1.84003 0.00000 0.00000 -0.00251 -0.00252 1.83751 A10 1.95607 0.00065 0.00000 0.00617 0.00617 1.96224 A11 1.89737 -0.00020 0.00000 -0.00179 -0.00180 1.89557 A12 1.91225 -0.00001 0.00000 0.00080 0.00080 1.91305 A13 1.95801 -0.00051 0.00000 -0.00532 -0.00532 1.95269 A14 2.10391 0.00041 0.00000 0.00041 0.00041 2.10433 A15 1.99871 0.00014 0.00000 0.00346 0.00346 2.00216 A16 1.93411 0.00056 0.00000 0.00225 0.00222 1.93634 A17 1.93728 0.00099 0.00000 -0.00376 -0.00377 1.93351 A18 1.93888 -0.00265 0.00000 0.00130 0.00127 1.94015 A19 1.87883 -0.00033 0.00000 0.00039 0.00041 1.87924 A20 1.87996 0.00116 0.00000 0.00739 0.00738 1.88734 A21 1.89256 0.00034 0.00000 -0.00748 -0.00748 1.88507 A22 1.94406 -0.00012 0.00000 -0.00344 -0.00344 1.94062 A23 1.94196 0.00126 0.00000 0.00099 0.00098 1.94294 A24 1.89756 -0.00254 0.00000 0.00471 0.00471 1.90227 A25 1.91704 -0.00025 0.00000 -0.00050 -0.00050 1.91654 A26 1.91300 0.00069 0.00000 -0.00052 -0.00052 1.91248 A27 1.84752 0.00099 0.00000 -0.00105 -0.00105 1.84647 A28 1.92974 0.00025 0.00000 0.00259 0.00259 1.93233 A29 1.95632 -0.00005 0.00000 -0.00125 -0.00125 1.95507 A30 1.90506 -0.00010 0.00000 -0.00126 -0.00127 1.90379 A31 1.88058 -0.00006 0.00000 -0.00005 -0.00005 1.88053 A32 1.90216 -0.00008 0.00000 -0.00021 -0.00021 1.90195 A33 1.88883 0.00003 0.00000 0.00016 0.00016 1.88899 A34 1.89408 -0.00003 0.00000 -0.00009 -0.00009 1.89399 A35 1.87362 -0.00254 0.00000 -0.00008 -0.00008 1.87354 A36 1.75472 -0.00040 0.00000 -0.00088 -0.00088 1.75384 D1 -1.09104 -0.00031 0.00000 -0.00176 -0.00176 -1.09280 D2 1.08178 0.00019 0.00000 0.00387 0.00387 1.08564 D3 -3.13220 0.00002 0.00000 0.00236 0.00236 -3.12985 D4 1.01344 -0.00024 0.00000 -0.00039 -0.00039 1.01305 D5 -3.09692 0.00026 0.00000 0.00524 0.00524 -3.09169 D6 -1.02772 0.00009 0.00000 0.00373 0.00373 -1.02399 D7 3.09831 -0.00029 0.00000 -0.00175 -0.00174 3.09657 D8 -1.01205 0.00021 0.00000 0.00388 0.00388 -1.00817 D9 1.05715 0.00003 0.00000 0.00237 0.00237 1.05952 D10 -1.26883 0.00003 0.00000 0.00905 0.00905 -1.25978 D11 1.16683 0.00011 0.00000 0.00830 0.00830 1.17513 D12 2.85240 0.00010 0.00000 0.00810 0.00810 2.86050 D13 -0.99511 0.00017 0.00000 0.00735 0.00735 -0.98777 D14 0.73608 -0.00017 0.00000 0.00435 0.00435 0.74043 D15 -3.11144 -0.00010 0.00000 0.00360 0.00360 -3.10784 D16 -3.12724 -0.00008 0.00000 0.00231 0.00231 -3.12493 D17 -1.02862 -0.00002 0.00000 0.00320 0.00320 -1.02541 D18 1.06369 -0.00008 0.00000 0.00177 0.00177 1.06546 D19 -0.97686 -0.00005 0.00000 0.00367 0.00367 -0.97319 D20 1.12177 0.00000 0.00000 0.00456 0.00456 1.12632 D21 -3.06911 -0.00005 0.00000 0.00313 0.00313 -3.06599 D22 1.13087 0.00011 0.00000 0.00600 0.00600 1.13687 D23 -3.05369 0.00017 0.00000 0.00689 0.00689 -3.04679 D24 -0.96138 0.00011 0.00000 0.00546 0.00546 -0.95592 D25 -3.07958 0.00008 0.00000 0.01576 0.01576 -3.06382 D26 1.14932 0.00038 0.00000 0.01950 0.01949 1.16882 D27 -0.99365 -0.00029 0.00000 0.01252 0.01252 -0.98113 D28 0.26080 0.00030 0.00000 -0.03342 -0.03342 0.22738 D29 -1.82594 -0.00030 0.00000 -0.03293 -0.03292 -1.85887 D30 2.35001 0.00039 0.00000 -0.02179 -0.02178 2.32823 D31 2.68126 0.00014 0.00000 -0.03750 -0.03750 2.64376 D32 0.59451 -0.00046 0.00000 -0.03700 -0.03700 0.55751 D33 -1.51272 0.00023 0.00000 -0.02586 -0.02586 -1.53858 D34 1.18590 -0.00024 0.00000 0.02810 0.02810 1.21400 D35 -2.95187 0.00025 0.00000 0.02570 0.02570 -2.92617 D36 -0.92385 0.00065 0.00000 0.02782 0.02782 -0.89603 D37 -2.97609 -0.00042 0.00000 0.03647 0.03648 -2.93961 D38 -0.83067 0.00008 0.00000 0.03406 0.03407 -0.79660 D39 1.19734 0.00048 0.00000 0.03618 0.03620 1.23354 D40 -0.94750 -0.00001 0.00000 0.03694 0.03693 -0.91057 D41 1.19792 0.00048 0.00000 0.03454 0.03453 1.23245 D42 -3.05726 0.00088 0.00000 0.03666 0.03665 -3.02060 D43 1.24118 -0.00157 0.00000 -0.00784 -0.00784 1.23334 D44 -0.88758 -0.00025 0.00000 -0.00625 -0.00625 -0.89383 D45 -2.95410 -0.00085 0.00000 -0.00481 -0.00481 -2.95891 D46 -0.88829 -0.00022 0.00000 -0.01148 -0.01148 -0.89977 Item Value Threshold Converged? Maximum Force 0.002652 0.000450 NO RMS Force 0.000597 0.000300 NO Maximum Displacement 0.062557 0.001800 NO RMS Displacement 0.015842 0.001200 NO Predicted change in Energy=-5.053682D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.355272 1.121679 -0.089805 2 1 0 -1.949774 1.970287 0.460653 3 1 0 -2.514900 1.416599 -1.126387 4 1 0 -3.317223 0.850451 0.344673 5 6 0 -1.406490 -0.072932 -0.019988 6 6 0 -0.086435 0.280980 -0.681677 7 1 0 -0.178792 0.341117 -1.765185 8 1 0 0.717607 -0.799023 -0.560352 9 6 0 0.825335 1.311442 -0.069246 10 1 0 0.519401 1.545681 0.949624 11 1 0 0.802297 2.240572 -0.644537 12 6 0 2.281031 0.812173 -0.029697 13 1 0 2.706641 0.756052 -1.034217 14 1 0 2.901345 1.449516 0.598904 15 6 0 -1.227773 -0.543269 1.422642 16 1 0 -0.536421 -1.385986 1.470979 17 1 0 -0.835405 0.245283 2.063623 18 1 0 -2.193737 -0.854580 1.817855 19 8 0 -2.037046 -1.098524 -0.782829 20 1 0 -1.511328 -1.897591 -0.712202 21 8 0 2.312275 -0.464018 0.568557 22 8 0 1.733835 -1.356266 -0.327577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089755 0.000000 3 H 1.089478 1.773312 0.000000 4 H 1.089810 1.771270 1.768690 0.000000 5 C 1.527140 2.168159 2.161341 2.153257 0.000000 6 C 2.490925 2.762373 2.717506 3.437394 1.518430 7 H 2.855388 3.277946 2.649930 3.815845 2.173567 8 H 3.654189 3.978247 3.959607 4.451931 2.308894 9 C 3.186329 2.901051 3.505107 4.188630 2.626777 10 H 3.086088 2.552686 3.678787 3.945756 2.696129 11 H 3.395570 2.977985 3.451799 4.458858 3.259003 12 C 4.647011 4.413772 4.956714 5.610888 3.792270 13 H 5.162224 5.038968 5.263964 6.180387 4.316679 14 H 5.311668 4.880950 5.684490 6.252527 4.610674 15 C 2.516109 2.786516 3.463428 2.733180 1.527855 16 H 3.468811 3.779271 4.302926 3.742068 2.168897 17 H 2.777646 2.605181 3.790627 3.079032 2.183766 18 H 2.751520 3.143467 3.732287 2.517860 2.146719 19 O 2.347520 3.312319 2.583064 2.590100 1.425260 20 H 3.196187 4.065501 3.487486 3.453980 1.954362 21 O 4.973316 4.909434 5.450796 5.785257 3.785306 22 O 4.787227 5.025558 5.136013 5.552900 3.406346 6 7 8 9 10 6 C 0.000000 7 H 1.089099 0.000000 8 H 1.351892 1.885491 0.000000 9 C 1.506070 2.196818 2.169528 0.000000 10 H 2.151197 3.051006 2.795881 1.089293 0.000000 11 H 2.152028 2.413777 3.041940 1.093057 1.761889 12 C 2.512397 3.047054 2.306912 1.539443 2.144865 13 H 2.855040 3.005363 2.568864 2.186079 3.056658 14 H 3.454300 4.037908 3.341932 2.185247 2.409545 15 C 2.531837 3.470554 2.789656 3.143395 2.764069 16 H 2.759563 3.685585 2.458336 3.391576 3.159310 17 H 2.845857 3.885884 3.222990 2.905835 2.183467 18 H 3.460907 4.281107 3.759638 4.167445 3.725077 19 O 2.391264 2.547684 2.779804 3.809246 4.065542 20 H 2.603348 2.810024 2.489590 4.021352 4.329162 21 O 2.805694 3.507137 1.982329 2.402091 2.720018 22 O 2.473731 2.933593 1.182126 2.829977 3.395201 11 12 13 14 15 11 H 0.000000 12 C 2.145928 0.000000 13 H 2.445849 1.092407 0.000000 14 H 2.564745 1.089098 1.784905 0.000000 15 C 4.017983 4.032148 4.817054 4.658256 0.000000 16 H 4.406756 3.875818 4.624044 4.540795 1.091089 17 H 3.741307 3.796779 4.733243 4.190331 1.089323 18 H 4.961810 5.120065 5.894247 5.723160 1.089125 19 O 4.385265 4.781606 5.099530 5.726202 2.413987 20 H 4.741501 4.710692 4.993673 5.691555 2.544042 21 O 3.326625 1.409804 2.052554 2.002382 3.642483 22 O 3.729004 2.256165 2.430550 3.177083 3.534877 16 17 18 19 20 16 H 0.000000 17 H 1.761152 0.000000 18 H 1.774658 1.764983 0.000000 19 O 2.722895 3.369280 2.616796 0.000000 20 H 2.445089 3.571272 2.820415 0.959101 0.000000 21 O 3.127213 3.556152 4.692273 4.598416 4.279651 22 O 2.896506 3.857951 4.503375 3.806997 3.312409 21 22 21 O 0.000000 22 O 1.390595 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.341177 1.122926 -0.025965 2 1 0 -1.925886 1.955890 0.540844 3 1 0 -2.519418 1.446881 -1.050779 4 1 0 -3.295154 0.839025 0.417897 5 6 0 -1.391246 -0.072660 -0.006932 6 6 0 -0.083309 0.300497 -0.681975 7 1 0 -0.195123 0.391122 -1.761522 8 1 0 0.722827 -0.782060 -0.605630 9 6 0 0.839279 1.313771 -0.057192 10 1 0 0.551694 1.519010 0.973212 11 1 0 0.805871 2.258747 -0.605533 12 6 0 2.295470 0.814380 -0.057898 13 1 0 2.702963 0.786849 -1.071083 14 1 0 2.926954 1.434077 0.577192 15 6 0 -1.186616 -0.583407 1.418412 16 1 0 -0.494474 -1.426773 1.430528 17 1 0 -0.782824 0.186966 2.074234 18 1 0 -2.145309 -0.906269 1.821971 19 8 0 -2.035367 -1.076670 -0.786955 20 1 0 -1.508434 -1.877124 -0.748354 21 8 0 2.337510 -0.478161 0.503456 22 8 0 1.743095 -1.345091 -0.406960 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6817067 1.0299587 0.9183795 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 508.7343529073 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 = 508.7189856842 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.83D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-15-ts074-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002578 0.000534 0.000139 Ang= 0.30 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) = -462.003184874 A.U. after 14 cycles NFock= 14 Conv=0.59D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7582 S= 0.5041 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7582, 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 -0.000013699 -0.000023362 -0.000009097 2 1 0.000001198 -0.000000474 0.000002611 3 1 0.000000255 -0.000003387 0.000001020 4 1 -0.000004007 0.000004059 0.000001306 5 6 -0.000037573 0.000070147 -0.000024770 6 6 -0.000148812 0.000038476 -0.000021803 7 1 0.000010268 0.000018366 -0.000007349 8 1 -0.000074641 0.000033357 -0.000033043 9 6 0.000017295 -0.000013618 0.000090356 10 1 0.000017496 -0.000032328 0.000010547 11 1 -0.000005239 -0.000004118 0.000002848 12 6 0.000001036 -0.000024419 -0.000102299 13 1 0.000016324 0.000015232 0.000000816 14 1 -0.000015065 -0.000002247 0.000012753 15 6 0.000025547 0.000049994 -0.000024500 16 1 0.000017487 -0.000020145 -0.000010767 17 1 0.000010294 -0.000005048 -0.000002575 18 1 0.000005017 0.000001793 0.000001103 19 8 0.000027885 0.000007579 0.000004479 20 1 -0.000007776 -0.000009944 0.000012621 21 8 -0.000039035 -0.000020774 -0.000002958 22 8 0.000195745 -0.000079140 0.000098701 ------------------------------------------------------------------- Cartesian Forces: Max 0.000195745 RMS 0.000043435 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000290906 RMS 0.000064240 Search for a saddle point. Step number 6 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.20469 0.00140 0.00208 0.00270 0.00367 Eigenvalues --- 0.00592 0.01349 0.02271 0.02987 0.03813 Eigenvalues --- 0.04294 0.04343 0.04404 0.04467 0.04488 Eigenvalues --- 0.04626 0.04773 0.06419 0.06996 0.07184 Eigenvalues --- 0.07561 0.09135 0.09808 0.10194 0.11303 Eigenvalues --- 0.11840 0.12236 0.12374 0.13229 0.14266 Eigenvalues --- 0.14669 0.15695 0.17638 0.17942 0.18747 Eigenvalues --- 0.20653 0.22721 0.23308 0.25030 0.25525 Eigenvalues --- 0.26486 0.27738 0.29138 0.30735 0.31780 Eigenvalues --- 0.32807 0.33010 0.33026 0.33121 0.33182 Eigenvalues --- 0.33286 0.33398 0.33656 0.33746 0.33881 Eigenvalues --- 0.35313 0.46935 0.49639 0.69164 1.40523 Eigenvectors required to have negative eigenvalues: R10 A24 R21 A18 A35 1 0.94165 -0.14023 -0.13994 -0.11846 -0.07077 D43 D33 A17 A23 D28 1 -0.06308 -0.05911 0.05881 0.05798 0.05629 RFO step: Lambda0=1.525710458D-08 Lambda=-1.74549498D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00357831 RMS(Int)= 0.00000409 Iteration 2 RMS(Cart)= 0.00000597 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05934 0.00000 0.00000 0.00003 0.00003 2.05937 R2 2.05881 0.00000 0.00000 -0.00002 -0.00002 2.05880 R3 2.05944 0.00000 0.00000 0.00001 0.00001 2.05945 R4 2.88588 -0.00001 0.00000 -0.00019 -0.00019 2.88569 R5 2.86942 -0.00006 0.00000 -0.00026 -0.00026 2.86916 R6 2.88723 -0.00004 0.00000 -0.00008 -0.00008 2.88715 R7 2.69335 -0.00002 0.00000 0.00000 0.00000 2.69335 R8 2.05810 0.00001 0.00000 0.00002 0.00002 2.05812 R9 2.84606 0.00002 0.00000 0.00001 0.00001 2.84607 R10 2.23389 0.00009 0.00000 0.00080 0.00080 2.23470 R11 2.05847 0.00000 0.00000 -0.00008 -0.00008 2.05838 R12 2.06558 0.00000 0.00000 0.00001 0.00001 2.06558 R13 2.90913 0.00010 0.00000 -0.00003 -0.00003 2.90910 R14 2.06435 0.00000 0.00000 -0.00001 -0.00001 2.06434 R15 2.05810 0.00000 0.00000 0.00001 0.00001 2.05811 R16 2.66414 0.00009 0.00000 0.00000 0.00000 2.66414 R17 2.06186 0.00003 0.00000 0.00013 0.00013 2.06199 R18 2.05852 0.00000 0.00000 -0.00006 -0.00006 2.05846 R19 2.05815 0.00000 0.00000 -0.00001 -0.00001 2.05814 R20 1.81244 0.00001 0.00000 0.00001 0.00001 1.81245 R21 2.62784 -0.00007 0.00000 -0.00020 -0.00020 2.62764 A1 1.90109 0.00000 0.00000 0.00001 0.00001 1.90110 A2 1.89744 0.00000 0.00000 0.00004 0.00004 1.89748 A3 1.93358 0.00000 0.00000 -0.00007 -0.00007 1.93351 A4 1.89374 0.00000 0.00000 0.00001 0.00001 1.89375 A5 1.92440 -0.00001 0.00000 -0.00011 -0.00011 1.92429 A6 1.91291 0.00001 0.00000 0.00013 0.00013 1.91304 A7 1.91544 0.00004 0.00000 0.00037 0.00037 1.91582 A8 1.93548 0.00003 0.00000 0.00032 0.00032 1.93580 A9 1.83751 -0.00003 0.00000 0.00007 0.00007 1.83758 A10 1.96224 -0.00008 0.00000 -0.00060 -0.00060 1.96164 A11 1.89557 0.00002 0.00000 -0.00010 -0.00010 1.89548 A12 1.91305 0.00002 0.00000 -0.00003 -0.00003 1.91301 A13 1.95269 0.00003 0.00000 0.00057 0.00057 1.95326 A14 2.10433 -0.00007 0.00000 0.00019 0.00019 2.10452 A15 2.00216 0.00003 0.00000 -0.00003 -0.00003 2.00213 A16 1.93634 -0.00006 0.00000 0.00006 0.00006 1.93640 A17 1.93351 -0.00011 0.00000 -0.00004 -0.00004 1.93347 A18 1.94015 0.00029 0.00000 0.00012 0.00012 1.94027 A19 1.87924 0.00005 0.00000 0.00020 0.00020 1.87945 A20 1.88734 -0.00010 0.00000 -0.00052 -0.00052 1.88683 A21 1.88507 -0.00008 0.00000 0.00016 0.00016 1.88524 A22 1.94062 0.00002 0.00000 0.00053 0.00053 1.94115 A23 1.94294 -0.00014 0.00000 -0.00047 -0.00047 1.94248 A24 1.90227 0.00026 0.00000 -0.00028 -0.00028 1.90199 A25 1.91654 0.00002 0.00000 0.00003 0.00003 1.91657 A26 1.91248 -0.00005 0.00000 0.00043 0.00043 1.91291 A27 1.84647 -0.00011 0.00000 -0.00027 -0.00027 1.84620 A28 1.93233 -0.00002 0.00000 -0.00020 -0.00020 1.93213 A29 1.95507 0.00000 0.00000 0.00021 0.00021 1.95528 A30 1.90379 0.00001 0.00000 0.00006 0.00006 1.90386 A31 1.88053 0.00000 0.00000 0.00003 0.00003 1.88057 A32 1.90195 0.00000 0.00000 0.00002 0.00002 1.90197 A33 1.88899 0.00000 0.00000 -0.00013 -0.00013 1.88886 A34 1.89399 0.00000 0.00000 0.00000 0.00000 1.89399 A35 1.87354 0.00027 0.00000 0.00021 0.00021 1.87374 A36 1.75384 0.00003 0.00000 0.00010 0.00010 1.75395 D1 -1.09280 0.00003 0.00000 0.00121 0.00121 -1.09159 D2 1.08564 -0.00002 0.00000 0.00093 0.00093 1.08658 D3 -3.12985 0.00000 0.00000 0.00110 0.00110 -3.12874 D4 1.01305 0.00003 0.00000 0.00110 0.00110 1.01416 D5 -3.09169 -0.00002 0.00000 0.00083 0.00083 -3.09086 D6 -1.02399 0.00000 0.00000 0.00100 0.00100 -1.02300 D7 3.09657 0.00003 0.00000 0.00112 0.00112 3.09769 D8 -1.00817 -0.00002 0.00000 0.00085 0.00085 -1.00733 D9 1.05952 0.00000 0.00000 0.00102 0.00102 1.06054 D10 -1.25978 0.00003 0.00000 0.00450 0.00450 -1.25528 D11 1.17513 0.00003 0.00000 0.00549 0.00549 1.18062 D12 2.86050 0.00001 0.00000 0.00424 0.00424 2.86474 D13 -0.98777 0.00001 0.00000 0.00522 0.00522 -0.98255 D14 0.74043 0.00003 0.00000 0.00473 0.00473 0.74517 D15 -3.10784 0.00003 0.00000 0.00572 0.00572 -3.10212 D16 -3.12493 -0.00001 0.00000 0.00133 0.00133 -3.12360 D17 -1.02541 -0.00002 0.00000 0.00138 0.00138 -1.02404 D18 1.06546 -0.00001 0.00000 0.00139 0.00139 1.06685 D19 -0.97319 0.00001 0.00000 0.00162 0.00162 -0.97157 D20 1.12632 0.00001 0.00000 0.00167 0.00167 1.12799 D21 -3.06599 0.00001 0.00000 0.00168 0.00168 -3.06431 D22 1.13687 -0.00001 0.00000 0.00108 0.00108 1.13795 D23 -3.04679 -0.00001 0.00000 0.00112 0.00112 -3.04567 D24 -0.95592 -0.00001 0.00000 0.00114 0.00114 -0.95478 D25 -3.06382 0.00001 0.00000 0.00322 0.00322 -3.06060 D26 1.16882 -0.00003 0.00000 0.00280 0.00280 1.17161 D27 -0.98113 0.00005 0.00000 0.00362 0.00362 -0.97751 D28 0.22738 -0.00002 0.00000 0.00087 0.00087 0.22825 D29 -1.85887 0.00003 0.00000 0.00060 0.00060 -1.85827 D30 2.32823 0.00001 0.00000 0.00034 0.00034 2.32857 D31 2.64376 -0.00002 0.00000 0.00210 0.00210 2.64586 D32 0.55751 0.00003 0.00000 0.00183 0.00183 0.55934 D33 -1.53858 0.00001 0.00000 0.00157 0.00157 -1.53700 D34 1.21400 0.00002 0.00000 -0.00127 -0.00127 1.21273 D35 -2.92617 -0.00003 0.00000 -0.00120 -0.00120 -2.92736 D36 -0.89603 -0.00010 0.00000 -0.00196 -0.00196 -0.89799 D37 -2.93961 0.00006 0.00000 -0.00146 -0.00146 -2.94107 D38 -0.79660 0.00001 0.00000 -0.00138 -0.00138 -0.79798 D39 1.23354 -0.00005 0.00000 -0.00215 -0.00215 1.23139 D40 -0.91057 0.00003 0.00000 -0.00141 -0.00141 -0.91197 D41 1.23245 -0.00003 0.00000 -0.00133 -0.00133 1.23112 D42 -3.02060 -0.00009 0.00000 -0.00209 -0.00209 -3.02269 D43 1.23334 0.00017 0.00000 0.00055 0.00055 1.23389 D44 -0.89383 0.00001 0.00000 -0.00020 -0.00020 -0.89403 D45 -2.95891 0.00007 0.00000 -0.00030 -0.00030 -2.95921 D46 -0.89977 0.00002 0.00000 0.00139 0.00139 -0.89839 Item Value Threshold Converged? Maximum Force 0.000291 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.011956 0.001800 NO RMS Displacement 0.003578 0.001200 NO Predicted change in Energy=-8.651189D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.357657 1.120631 -0.091894 2 1 0 -1.953392 1.970998 0.456780 3 1 0 -2.518170 1.413258 -1.128980 4 1 0 -3.318976 0.848557 0.343463 5 6 0 -1.406699 -0.072012 -0.020271 6 6 0 -0.086937 0.283100 -0.681583 7 1 0 -0.179176 0.346269 -1.764940 8 1 0 0.716854 -0.798250 -0.563117 9 6 0 0.826291 1.310642 -0.066416 10 1 0 0.522007 1.541088 0.953767 11 1 0 0.803137 2.241929 -0.638210 12 6 0 2.281678 0.810273 -0.030141 13 1 0 2.706305 0.756058 -1.035176 14 1 0 2.902922 1.445936 0.599253 15 6 0 -1.227147 -0.540445 1.422833 16 1 0 -0.533071 -1.380957 1.472042 17 1 0 -0.837640 0.249786 2.063437 18 1 0 -2.192249 -0.854535 1.817934 19 8 0 -2.034941 -1.099787 -0.782080 20 1 0 -1.509230 -1.898542 -0.707888 21 8 0 2.312602 -0.466960 0.565899 22 8 0 1.732660 -1.357394 -0.330901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089769 0.000000 3 H 1.089469 1.773326 0.000000 4 H 1.089813 1.771308 1.768690 0.000000 5 C 1.527039 2.168027 2.161165 2.153266 0.000000 6 C 2.491056 2.761979 2.718146 3.437519 1.518292 7 H 2.853857 3.274695 2.648359 3.815232 2.173854 8 H 3.654693 3.979842 3.959337 4.452166 2.309022 9 C 3.189714 2.904555 3.510697 4.191033 2.626805 10 H 3.092355 2.561137 3.687391 3.950344 2.696432 11 H 3.397998 2.978399 3.458125 4.460603 3.258764 12 C 4.650115 4.418167 4.960804 5.613232 3.792446 13 H 5.163952 5.041308 5.266483 6.181683 4.316541 14 H 5.315749 4.886693 5.689999 6.255741 4.610943 15 C 2.516272 2.787120 3.463445 2.733151 1.527815 16 H 3.468855 3.779375 4.302740 3.742418 2.168769 17 H 2.777458 2.605537 3.790696 3.077965 2.183854 18 H 2.752469 3.145383 3.732749 2.518751 2.146726 19 O 2.347501 3.312273 2.582489 2.590683 1.425260 20 H 3.196043 4.065351 3.487593 3.453560 1.954366 21 O 4.976390 4.914698 5.453824 5.787463 3.785865 22 O 4.788363 5.028480 5.136438 5.553378 3.406504 6 7 8 9 10 6 C 0.000000 7 H 1.089110 0.000000 8 H 1.352565 1.886046 0.000000 9 C 1.506074 2.196808 2.169359 0.000000 10 H 2.151212 3.051330 2.794889 1.089250 0.000000 11 H 2.152004 2.414123 3.042331 1.093060 1.761988 12 C 2.512494 3.046413 2.306531 1.539428 2.144437 13 H 2.854981 3.004410 2.568390 2.186438 3.056684 14 H 3.454270 4.037078 3.341611 2.184906 2.409043 15 C 2.531180 3.470793 2.790986 3.140222 2.759047 16 H 2.757938 3.686001 2.458400 3.385177 3.149626 17 H 2.846014 3.885788 3.227014 2.903507 2.178869 18 H 3.460367 4.281516 3.759715 4.165375 3.721959 19 O 2.391067 2.549697 2.776914 3.809068 4.065141 20 H 2.604453 2.815240 2.487378 4.020573 4.326439 21 O 2.806526 3.507579 1.982635 2.401835 2.718258 22 O 2.474900 2.934970 1.182551 2.830172 3.393707 11 12 13 14 15 11 H 0.000000 12 C 2.146036 0.000000 13 H 2.446925 1.092401 0.000000 14 H 2.563984 1.089104 1.784922 0.000000 15 C 4.013920 4.030810 4.816095 4.656335 0.000000 16 H 4.400445 3.870511 4.620230 4.534217 1.091157 17 H 3.736266 3.798337 4.734686 4.191230 1.089290 18 H 4.959140 5.118886 5.893223 5.721723 1.089119 19 O 4.386622 4.779848 5.097807 5.724620 2.413926 20 H 4.742932 4.708291 4.992469 5.688693 2.542435 21 O 3.326626 1.409803 2.052855 2.002189 3.642740 22 O 3.730091 2.256248 2.431186 3.177004 3.536021 16 17 18 19 20 16 H 0.000000 17 H 1.761202 0.000000 18 H 1.774720 1.764869 0.000000 19 O 2.723185 3.369250 2.616289 0.000000 20 H 2.443946 3.570236 2.817134 0.959108 0.000000 21 O 3.123194 3.560950 4.691640 4.595504 4.275320 22 O 2.895634 3.862942 4.502807 3.803254 3.308294 21 22 21 O 0.000000 22 O 1.390488 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.344518 1.120402 -0.030433 2 1 0 -1.931296 1.956632 0.533095 3 1 0 -2.523626 1.439876 -1.056493 4 1 0 -3.297745 0.835782 0.414586 5 6 0 -1.391454 -0.072479 -0.006922 6 6 0 -0.083913 0.301529 -0.681951 7 1 0 -0.195389 0.392923 -1.761479 8 1 0 0.722744 -0.781514 -0.606101 9 6 0 0.839223 1.313789 -0.056326 10 1 0 0.552877 1.517050 0.974769 11 1 0 0.805170 2.259698 -0.603022 12 6 0 2.295438 0.814520 -0.058932 13 1 0 2.702231 0.787187 -1.072398 14 1 0 2.927212 1.434286 0.575811 15 6 0 -1.185969 -0.578306 1.420009 16 1 0 -0.490436 -1.418922 1.434889 17 1 0 -0.785824 0.195383 2.074107 18 1 0 -2.143658 -0.903879 1.823759 19 8 0 -2.032249 -1.080765 -0.784165 20 1 0 -1.504645 -1.880510 -0.740241 21 8 0 2.337975 -0.477840 0.502796 22 8 0 1.742967 -1.345235 -0.406626 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6822470 1.0299188 0.9183494 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 508.7368047351 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 = 508.7214384572 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.83D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-15-ts074-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000892 0.000020 -0.000282 Ang= 0.11 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7582 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) = -462.003185303 A.U. after 12 cycles NFock= 12 Conv=0.83D-08 -V/T= 2.0059 = 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 0.000005046 0.000009643 0.000004191 2 1 0.000003767 0.000003216 0.000001936 3 1 -0.000001115 0.000003015 -0.000000386 4 1 -0.000000394 0.000000985 0.000002605 5 6 0.000013286 -0.000014703 0.000007849 6 6 0.000065538 -0.000032888 -0.000017781 7 1 -0.000004481 -0.000005112 0.000001040 8 1 -0.000033491 0.000029800 0.000004151 9 6 -0.000012387 0.000000095 0.000014850 10 1 0.000002124 0.000007298 -0.000005181 11 1 0.000010177 0.000004941 0.000001897 12 6 -0.000001361 0.000014071 -0.000000731 13 1 -0.000007563 -0.000010417 -0.000003821 14 1 0.000007086 0.000002015 -0.000007502 15 6 -0.000013079 -0.000017766 0.000009029 16 1 -0.000008630 0.000003999 0.000003373 17 1 -0.000006497 -0.000001296 0.000003937 18 1 -0.000002705 -0.000001999 -0.000000744 19 8 -0.000013271 0.000002920 0.000000214 20 1 0.000001937 0.000002356 -0.000006498 21 8 0.000000294 0.000007882 0.000006082 22 8 -0.000004280 -0.000008055 -0.000018509 ------------------------------------------------------------------- Cartesian Forces: Max 0.000065538 RMS 0.000012903 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000112797 RMS 0.000026142 Search for a saddle point. Step number 7 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.20450 0.00087 0.00208 0.00270 0.00370 Eigenvalues --- 0.00656 0.01371 0.02282 0.02982 0.03812 Eigenvalues --- 0.04295 0.04339 0.04406 0.04467 0.04490 Eigenvalues --- 0.04626 0.04776 0.06432 0.06996 0.07206 Eigenvalues --- 0.07601 0.09135 0.09807 0.10214 0.11303 Eigenvalues --- 0.11842 0.12236 0.12375 0.13250 0.14266 Eigenvalues --- 0.14670 0.15696 0.17639 0.17966 0.18760 Eigenvalues --- 0.20652 0.22723 0.23323 0.25045 0.25537 Eigenvalues --- 0.26491 0.27747 0.29146 0.30740 0.31780 Eigenvalues --- 0.32810 0.33010 0.33026 0.33121 0.33182 Eigenvalues --- 0.33286 0.33397 0.33655 0.33744 0.33878 Eigenvalues --- 0.35332 0.46955 0.49644 0.69251 1.40901 Eigenvectors required to have negative eigenvalues: R10 A24 R21 A18 A35 1 -0.94207 0.14056 0.13916 0.11875 0.07077 D43 A17 D28 A23 D33 1 0.06314 -0.05888 -0.05787 -0.05751 0.05611 RFO step: Lambda0=4.537740023D-08 Lambda=-4.11227482D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00233860 RMS(Int)= 0.00000209 Iteration 2 RMS(Cart)= 0.00000312 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05937 0.00000 0.00000 0.00000 0.00000 2.05937 R2 2.05880 0.00000 0.00000 0.00001 0.00001 2.05881 R3 2.05945 0.00000 0.00000 0.00001 0.00001 2.05946 R4 2.88569 0.00001 0.00000 0.00008 0.00008 2.88577 R5 2.86916 0.00003 0.00000 0.00005 0.00005 2.86920 R6 2.88715 0.00002 0.00000 0.00004 0.00004 2.88719 R7 2.69335 0.00000 0.00000 0.00002 0.00002 2.69337 R8 2.05812 0.00000 0.00000 0.00001 0.00001 2.05813 R9 2.84607 0.00001 0.00000 -0.00010 -0.00010 2.84597 R10 2.23470 0.00004 0.00000 -0.00053 -0.00053 2.23417 R11 2.05838 0.00000 0.00000 0.00001 0.00001 2.05839 R12 2.06558 0.00000 0.00000 0.00007 0.00007 2.06565 R13 2.90910 -0.00005 0.00000 -0.00025 -0.00025 2.90884 R14 2.06434 0.00000 0.00000 0.00002 0.00002 2.06436 R15 2.05811 0.00000 0.00000 0.00000 0.00000 2.05811 R16 2.66414 -0.00003 0.00000 0.00006 0.00006 2.66420 R17 2.06199 -0.00001 0.00000 -0.00003 -0.00003 2.06196 R18 2.05846 0.00000 0.00000 0.00002 0.00002 2.05848 R19 2.05814 0.00000 0.00000 0.00001 0.00001 2.05815 R20 1.81245 0.00000 0.00000 0.00000 0.00000 1.81245 R21 2.62764 0.00001 0.00000 0.00022 0.00022 2.62786 A1 1.90110 0.00000 0.00000 0.00001 0.00001 1.90111 A2 1.89748 0.00000 0.00000 0.00001 0.00001 1.89749 A3 1.93351 0.00000 0.00000 -0.00002 -0.00002 1.93349 A4 1.89375 0.00000 0.00000 0.00000 0.00000 1.89374 A5 1.92429 0.00000 0.00000 -0.00002 -0.00002 1.92427 A6 1.91304 0.00000 0.00000 0.00003 0.00003 1.91307 A7 1.91582 -0.00002 0.00000 -0.00020 -0.00020 1.91562 A8 1.93580 -0.00001 0.00000 -0.00015 -0.00015 1.93565 A9 1.83758 0.00001 0.00000 0.00001 0.00001 1.83759 A10 1.96164 0.00004 0.00000 0.00033 0.00033 1.96197 A11 1.89548 -0.00001 0.00000 -0.00001 -0.00001 1.89546 A12 1.91301 -0.00001 0.00000 -0.00001 -0.00001 1.91301 A13 1.95326 -0.00002 0.00000 -0.00015 -0.00015 1.95311 A14 2.10452 0.00003 0.00000 0.00016 0.00016 2.10468 A15 2.00213 -0.00001 0.00000 -0.00014 -0.00014 2.00199 A16 1.93640 0.00004 0.00000 0.00018 0.00018 1.93658 A17 1.93347 0.00004 0.00000 0.00013 0.00013 1.93360 A18 1.94027 -0.00011 0.00000 -0.00046 -0.00046 1.93981 A19 1.87945 -0.00002 0.00000 -0.00002 -0.00002 1.87943 A20 1.88683 0.00004 0.00000 0.00017 0.00017 1.88700 A21 1.88524 0.00002 0.00000 0.00001 0.00001 1.88525 A22 1.94115 -0.00001 0.00000 -0.00012 -0.00012 1.94102 A23 1.94248 0.00005 0.00000 0.00027 0.00027 1.94275 A24 1.90199 -0.00011 0.00000 -0.00023 -0.00023 1.90176 A25 1.91657 -0.00001 0.00000 0.00002 0.00002 1.91659 A26 1.91291 0.00003 0.00000 -0.00012 -0.00012 1.91279 A27 1.84620 0.00004 0.00000 0.00018 0.00018 1.84638 A28 1.93213 0.00001 0.00000 0.00016 0.00016 1.93229 A29 1.95528 0.00000 0.00000 -0.00006 -0.00006 1.95522 A30 1.90386 -0.00001 0.00000 -0.00014 -0.00014 1.90372 A31 1.88057 0.00000 0.00000 0.00008 0.00008 1.88064 A32 1.90197 0.00000 0.00000 -0.00003 -0.00003 1.90194 A33 1.88886 0.00000 0.00000 -0.00001 -0.00001 1.88885 A34 1.89399 0.00000 0.00000 0.00003 0.00003 1.89402 A35 1.87374 -0.00010 0.00000 -0.00006 -0.00006 1.87368 A36 1.75395 -0.00004 0.00000 0.00014 0.00014 1.75409 D1 -1.09159 -0.00001 0.00000 0.00074 0.00074 -1.09085 D2 1.08658 0.00001 0.00000 0.00092 0.00092 1.08749 D3 -3.12874 0.00000 0.00000 0.00084 0.00084 -3.12790 D4 1.01416 -0.00001 0.00000 0.00072 0.00072 1.01487 D5 -3.09086 0.00001 0.00000 0.00090 0.00090 -3.08996 D6 -1.02300 0.00000 0.00000 0.00082 0.00082 -1.02218 D7 3.09769 -0.00001 0.00000 0.00072 0.00072 3.09841 D8 -1.00733 0.00001 0.00000 0.00090 0.00090 -1.00642 D9 1.06054 0.00000 0.00000 0.00082 0.00082 1.06136 D10 -1.25528 -0.00001 0.00000 -0.00146 -0.00146 -1.25674 D11 1.18062 -0.00001 0.00000 -0.00171 -0.00171 1.17890 D12 2.86474 0.00000 0.00000 -0.00136 -0.00136 2.86338 D13 -0.98255 -0.00001 0.00000 -0.00161 -0.00161 -0.98416 D14 0.74517 -0.00001 0.00000 -0.00156 -0.00156 0.74361 D15 -3.10212 -0.00002 0.00000 -0.00182 -0.00182 -3.10394 D16 -3.12360 0.00000 0.00000 0.00156 0.00156 -3.12204 D17 -1.02404 0.00001 0.00000 0.00172 0.00172 -1.02231 D18 1.06685 0.00000 0.00000 0.00159 0.00159 1.06844 D19 -0.97157 -0.00001 0.00000 0.00144 0.00144 -0.97014 D20 1.12799 0.00000 0.00000 0.00160 0.00160 1.12959 D21 -3.06431 0.00000 0.00000 0.00146 0.00146 -3.06285 D22 1.13795 0.00000 0.00000 0.00164 0.00164 1.13959 D23 -3.04567 0.00001 0.00000 0.00180 0.00180 -3.04387 D24 -0.95478 0.00000 0.00000 0.00167 0.00167 -0.95312 D25 -3.06060 -0.00001 0.00000 0.00019 0.00019 -3.06041 D26 1.17161 0.00002 0.00000 0.00041 0.00041 1.17203 D27 -0.97751 -0.00002 0.00000 0.00001 0.00001 -0.97750 D28 0.22825 0.00002 0.00000 0.00378 0.00378 0.23203 D29 -1.85827 -0.00001 0.00000 0.00360 0.00360 -1.85467 D30 2.32857 0.00002 0.00000 0.00380 0.00380 2.33237 D31 2.64586 0.00001 0.00000 0.00352 0.00352 2.64938 D32 0.55934 -0.00002 0.00000 0.00334 0.00334 0.56268 D33 -1.53700 0.00001 0.00000 0.00354 0.00354 -1.53346 D34 1.21273 -0.00002 0.00000 -0.00278 -0.00278 1.20995 D35 -2.92736 0.00000 0.00000 -0.00264 -0.00264 -2.93001 D36 -0.89799 0.00001 0.00000 -0.00240 -0.00240 -0.90039 D37 -2.94107 -0.00002 0.00000 -0.00273 -0.00273 -2.94381 D38 -0.79798 0.00000 0.00000 -0.00260 -0.00260 -0.80058 D39 1.23139 0.00001 0.00000 -0.00235 -0.00235 1.22904 D40 -0.91197 -0.00001 0.00000 -0.00266 -0.00266 -0.91463 D41 1.23112 0.00001 0.00000 -0.00252 -0.00252 1.22859 D42 -3.02269 0.00002 0.00000 -0.00228 -0.00228 -3.02497 D43 1.23389 -0.00006 0.00000 0.00011 0.00011 1.23400 D44 -0.89403 -0.00001 0.00000 0.00048 0.00048 -0.89354 D45 -2.95921 -0.00004 0.00000 0.00042 0.00042 -2.95879 D46 -0.89839 -0.00001 0.00000 0.00042 0.00042 -0.89797 Item Value Threshold Converged? Maximum Force 0.000113 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.008575 0.001800 NO RMS Displacement 0.002339 0.001200 NO Predicted change in Energy=-1.829251D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.356698 1.121283 -0.092055 2 1 0 -1.951749 1.971314 0.456638 3 1 0 -2.516653 1.413953 -1.129220 4 1 0 -3.318401 0.850186 0.343072 5 6 0 -1.406856 -0.072282 -0.020079 6 6 0 -0.086313 0.282145 -0.680255 7 1 0 -0.177522 0.344374 -1.763757 8 1 0 0.717856 -0.798982 -0.560376 9 6 0 0.826318 1.310282 -0.065325 10 1 0 0.523410 1.539230 0.955608 11 1 0 0.801143 2.242222 -0.636040 12 6 0 2.282171 0.811463 -0.032206 13 1 0 2.704088 0.756325 -1.038344 14 1 0 2.904640 1.448370 0.594715 15 6 0 -1.229252 -0.541401 1.423066 16 1 0 -0.534812 -1.381548 1.473054 17 1 0 -0.841318 0.248796 2.064684 18 1 0 -2.194847 -0.856235 1.816382 19 8 0 -2.035338 -1.099182 -0.782894 20 1 0 -1.510518 -1.898496 -0.708443 21 8 0 2.315572 -0.465145 0.565116 22 8 0 1.734252 -1.357030 -0.329530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089770 0.000000 3 H 1.089473 1.773333 0.000000 4 H 1.089817 1.771317 1.768694 0.000000 5 C 1.527082 2.168052 2.161188 2.153330 0.000000 6 C 2.490940 2.761461 2.718292 3.437479 1.518316 7 H 2.854293 3.274900 2.649183 3.815718 2.173770 8 H 3.655083 3.979403 3.960140 4.452791 2.309635 9 C 3.188735 2.902941 3.509711 4.190128 2.626899 10 H 3.093106 2.561656 3.688385 3.950886 2.697196 11 H 3.394759 2.974181 3.455000 4.457249 3.257544 12 C 4.649589 4.417046 4.959349 5.613265 3.793425 13 H 5.161416 5.038649 5.262781 6.179603 4.315473 14 H 5.316044 4.886415 5.688897 6.256788 4.612955 15 C 2.516197 2.787422 3.463376 2.732663 1.527837 16 H 3.468861 3.779219 4.302830 3.742441 2.168890 17 H 2.776532 2.604983 3.790166 3.075964 2.183841 18 H 2.752981 3.146908 3.732811 2.518906 2.146649 19 O 2.347551 3.312305 2.582141 2.591155 1.425271 20 H 3.196095 4.065406 3.487360 3.453894 1.954393 21 O 4.977825 4.915092 5.454556 5.789737 3.788570 22 O 4.788977 5.028174 5.136929 5.554593 3.407770 6 7 8 9 10 6 C 0.000000 7 H 1.089114 0.000000 8 H 1.352736 1.886026 0.000000 9 C 1.506021 2.196667 2.169294 0.000000 10 H 2.151296 3.051874 2.793430 1.089254 0.000000 11 H 2.152077 2.414821 3.043285 1.093097 1.762009 12 C 2.511944 3.044098 2.306421 1.539294 2.144448 13 H 2.852966 2.999934 2.567596 2.186242 3.056819 14 H 3.454190 4.034963 3.341684 2.184982 2.410136 15 C 2.531501 3.470818 2.791347 3.141561 2.760320 16 H 2.757855 3.685568 2.458332 3.386035 3.149370 17 H 2.847075 3.886737 3.227972 2.905977 2.181228 18 H 3.460494 4.281175 3.759799 4.166780 3.723990 19 O 2.391087 2.549005 2.778437 3.809133 4.065808 20 H 2.604679 2.814433 2.489278 4.021276 4.327111 21 O 2.806856 3.506349 1.982643 2.401557 2.716956 22 O 2.474744 2.933711 1.182272 2.829965 3.392055 11 12 13 14 15 11 H 0.000000 12 C 2.145956 0.000000 13 H 2.447639 1.092415 0.000000 14 H 2.563134 1.089104 1.784946 0.000000 15 C 4.013848 4.034619 4.818070 4.662019 0.000000 16 H 4.400541 3.874338 4.622564 4.539796 1.091143 17 H 3.737022 3.803909 4.738805 4.199047 1.089301 18 H 4.958907 5.122712 5.894860 5.727865 1.089124 19 O 4.385450 4.780688 5.096108 5.726361 2.413950 20 H 4.742844 4.710166 4.991975 5.691516 2.542470 21 O 3.326576 1.409836 2.052807 2.002353 3.647968 22 O 3.730851 2.256320 2.430899 3.177154 3.538248 16 17 18 19 20 16 H 0.000000 17 H 1.761248 0.000000 18 H 1.774695 1.764876 0.000000 19 O 2.724079 3.369188 2.615473 0.000000 20 H 2.445029 3.570564 2.815911 0.959105 0.000000 21 O 3.128711 3.567124 4.697073 4.598864 4.279651 22 O 2.898027 3.865812 4.504836 3.805501 3.311389 21 22 21 O 0.000000 22 O 1.390604 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.343588 1.121598 -0.030663 2 1 0 -1.929541 1.957123 0.533308 3 1 0 -2.521809 1.441607 -1.056715 4 1 0 -3.297394 0.838075 0.413828 5 6 0 -1.392018 -0.072528 -0.007096 6 6 0 -0.083407 0.300635 -0.680571 7 1 0 -0.193584 0.391586 -1.760274 8 1 0 0.723292 -0.782511 -0.603586 9 6 0 0.839311 1.312938 -0.054524 10 1 0 0.554189 1.514340 0.977279 11 1 0 0.803678 2.259710 -0.599697 12 6 0 2.295777 0.814842 -0.060137 13 1 0 2.700060 0.786911 -1.074605 14 1 0 2.928789 1.435450 0.572548 15 6 0 -1.188959 -0.579711 1.419725 16 1 0 -0.493318 -1.420209 1.435187 17 1 0 -0.790269 0.193513 2.075278 18 1 0 -2.147364 -0.905846 1.821329 19 8 0 -2.033218 -1.079380 -0.785883 20 1 0 -1.506764 -1.879879 -0.741921 21 8 0 2.340277 -0.477177 0.502309 22 8 0 1.743858 -1.345507 -0.405472 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6826743 1.0291896 0.9177562 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 508.6827930409 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 = 508.6674304345 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.83D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-15-ts074-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000196 0.000118 0.000085 Ang= -0.03 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7582 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) = -462.003185422 A.U. after 11 cycles NFock= 11 Conv=0.77D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7582 S= 0.5041 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7582, 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 -0.000001901 -0.000002443 -0.000000699 2 1 -0.000000795 -0.000000744 0.000003575 3 1 0.000002110 0.000003274 0.000001922 4 1 -0.000000305 0.000000715 -0.000001220 5 6 -0.000003538 0.000010901 -0.000008695 6 6 -0.000023686 0.000010230 0.000018239 7 1 0.000003181 -0.000003633 -0.000001609 8 1 0.000007692 -0.000008178 -0.000005569 9 6 0.000000931 0.000001551 -0.000003440 10 1 0.000000134 -0.000003773 0.000006246 11 1 -0.000004385 -0.000005056 -0.000003637 12 6 0.000001486 -0.000008475 -0.000008403 13 1 0.000006065 0.000008490 0.000000744 14 1 -0.000003433 -0.000006600 0.000007722 15 6 0.000007759 0.000007090 -0.000004996 16 1 -0.000001546 -0.000006373 -0.000003176 17 1 0.000007914 -0.000000444 -0.000003230 18 1 0.000000577 0.000006663 0.000002598 19 8 -0.000002431 -0.000000128 0.000009456 20 1 0.000002533 0.000002576 -0.000006595 21 8 -0.000001231 -0.000010361 -0.000010537 22 8 0.000002870 0.000004716 0.000011304 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023686 RMS 0.000006481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000040936 RMS 0.000009949 Search for a saddle point. Step number 8 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.20491 0.00159 0.00190 0.00272 0.00373 Eigenvalues --- 0.00642 0.01264 0.02284 0.02981 0.03810 Eigenvalues --- 0.04296 0.04336 0.04405 0.04468 0.04490 Eigenvalues --- 0.04624 0.04776 0.06427 0.06996 0.07202 Eigenvalues --- 0.07593 0.09135 0.09805 0.10209 0.11302 Eigenvalues --- 0.11843 0.12236 0.12373 0.13251 0.14266 Eigenvalues --- 0.14670 0.15696 0.17640 0.17971 0.18761 Eigenvalues --- 0.20652 0.22724 0.23327 0.25042 0.25539 Eigenvalues --- 0.26492 0.27747 0.29146 0.30746 0.31779 Eigenvalues --- 0.32810 0.33008 0.33026 0.33121 0.33182 Eigenvalues --- 0.33287 0.33397 0.33654 0.33742 0.33876 Eigenvalues --- 0.35337 0.46959 0.49647 0.69247 1.40911 Eigenvectors required to have negative eigenvalues: R10 A24 R21 A18 A35 1 -0.94210 0.14042 0.13922 0.11837 0.07087 D43 D33 A17 A23 D32 1 0.06248 0.05988 -0.05878 -0.05737 0.05644 RFO step: Lambda0=3.687084263D-09 Lambda=-1.46137665D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00092803 RMS(Int)= 0.00000066 Iteration 2 RMS(Cart)= 0.00000074 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05937 0.00000 0.00000 0.00000 0.00000 2.05936 R2 2.05881 0.00000 0.00000 0.00000 0.00000 2.05881 R3 2.05946 0.00000 0.00000 0.00000 0.00000 2.05945 R4 2.88577 0.00000 0.00000 -0.00002 -0.00002 2.88575 R5 2.86920 -0.00002 0.00000 -0.00004 -0.00004 2.86916 R6 2.88719 -0.00001 0.00000 -0.00002 -0.00002 2.88718 R7 2.69337 0.00000 0.00000 -0.00002 -0.00002 2.69335 R8 2.05813 0.00000 0.00000 0.00001 0.00001 2.05813 R9 2.84597 -0.00001 0.00000 0.00002 0.00002 2.84599 R10 2.23417 -0.00001 0.00000 0.00015 0.00015 2.23432 R11 2.05839 0.00001 0.00000 0.00001 0.00001 2.05840 R12 2.06565 0.00000 0.00000 -0.00002 -0.00002 2.06564 R13 2.90884 0.00002 0.00000 0.00007 0.00007 2.90891 R14 2.06436 0.00000 0.00000 -0.00001 -0.00001 2.06436 R15 2.05811 0.00000 0.00000 0.00000 0.00000 2.05811 R16 2.66420 0.00001 0.00000 -0.00001 -0.00001 2.66419 R17 2.06196 0.00000 0.00000 0.00001 0.00001 2.06197 R18 2.05848 0.00000 0.00000 0.00000 0.00000 2.05848 R19 2.05815 0.00000 0.00000 0.00000 0.00000 2.05814 R20 1.81245 0.00000 0.00000 0.00000 0.00000 1.81245 R21 2.62786 -0.00001 0.00000 -0.00010 -0.00010 2.62776 A1 1.90111 0.00000 0.00000 0.00000 0.00000 1.90111 A2 1.89749 0.00000 0.00000 0.00000 0.00000 1.89749 A3 1.93349 0.00000 0.00000 0.00002 0.00002 1.93351 A4 1.89374 0.00000 0.00000 0.00000 0.00000 1.89374 A5 1.92427 0.00000 0.00000 0.00004 0.00004 1.92431 A6 1.91307 0.00000 0.00000 -0.00006 -0.00006 1.91301 A7 1.91562 0.00001 0.00000 0.00008 0.00008 1.91570 A8 1.93565 0.00001 0.00000 0.00006 0.00006 1.93571 A9 1.83759 -0.00001 0.00000 -0.00003 -0.00003 1.83756 A10 1.96197 -0.00002 0.00000 -0.00016 -0.00016 1.96181 A11 1.89546 0.00001 0.00000 0.00007 0.00007 1.89554 A12 1.91301 0.00001 0.00000 -0.00001 -0.00001 1.91300 A13 1.95311 0.00001 0.00000 0.00005 0.00005 1.95316 A14 2.10468 -0.00003 0.00000 -0.00011 -0.00011 2.10456 A15 2.00199 0.00001 0.00000 0.00002 0.00002 2.00201 A16 1.93658 -0.00002 0.00000 -0.00007 -0.00007 1.93651 A17 1.93360 -0.00001 0.00000 -0.00009 -0.00009 1.93351 A18 1.93981 0.00004 0.00000 0.00018 0.00018 1.93999 A19 1.87943 0.00001 0.00000 0.00001 0.00001 1.87944 A20 1.88700 -0.00001 0.00000 -0.00005 -0.00005 1.88695 A21 1.88525 -0.00001 0.00000 0.00001 0.00001 1.88526 A22 1.94102 0.00000 0.00000 0.00007 0.00007 1.94110 A23 1.94275 -0.00002 0.00000 -0.00011 -0.00011 1.94264 A24 1.90176 0.00003 0.00000 0.00007 0.00007 1.90184 A25 1.91659 0.00000 0.00000 -0.00001 -0.00001 1.91658 A26 1.91279 -0.00001 0.00000 0.00009 0.00009 1.91287 A27 1.84638 -0.00001 0.00000 -0.00011 -0.00011 1.84627 A28 1.93229 0.00000 0.00000 -0.00010 -0.00010 1.93219 A29 1.95522 0.00000 0.00000 0.00002 0.00002 1.95524 A30 1.90372 0.00000 0.00000 0.00011 0.00011 1.90384 A31 1.88064 0.00000 0.00000 -0.00005 -0.00005 1.88060 A32 1.90194 0.00000 0.00000 -0.00001 -0.00001 1.90193 A33 1.88885 0.00000 0.00000 0.00003 0.00003 1.88889 A34 1.89402 0.00000 0.00000 0.00000 0.00000 1.89402 A35 1.87368 0.00003 0.00000 0.00005 0.00005 1.87374 A36 1.75409 0.00001 0.00000 -0.00003 -0.00003 1.75406 D1 -1.09085 0.00001 0.00000 -0.00096 -0.00096 -1.09182 D2 1.08749 -0.00001 0.00000 -0.00107 -0.00107 1.08642 D3 -3.12790 0.00000 0.00000 -0.00107 -0.00107 -3.12897 D4 1.01487 0.00001 0.00000 -0.00092 -0.00092 1.01396 D5 -3.08996 -0.00001 0.00000 -0.00102 -0.00102 -3.09099 D6 -1.02218 0.00000 0.00000 -0.00102 -0.00102 -1.02320 D7 3.09841 0.00001 0.00000 -0.00093 -0.00093 3.09748 D8 -1.00642 -0.00001 0.00000 -0.00104 -0.00104 -1.00747 D9 1.06136 0.00000 0.00000 -0.00104 -0.00104 1.06032 D10 -1.25674 0.00000 0.00000 -0.00034 -0.00034 -1.25707 D11 1.17890 0.00000 0.00000 -0.00038 -0.00038 1.17852 D12 2.86338 0.00000 0.00000 -0.00036 -0.00036 2.86303 D13 -0.98416 0.00000 0.00000 -0.00040 -0.00040 -0.98456 D14 0.74361 0.00000 0.00000 -0.00029 -0.00029 0.74331 D15 -3.10394 0.00000 0.00000 -0.00033 -0.00033 -3.10427 D16 -3.12204 0.00000 0.00000 -0.00170 -0.00170 -3.12374 D17 -1.02231 -0.00001 0.00000 -0.00182 -0.00182 -1.02413 D18 1.06844 -0.00001 0.00000 -0.00169 -0.00169 1.06674 D19 -0.97014 0.00000 0.00000 -0.00167 -0.00167 -0.97181 D20 1.12959 0.00000 0.00000 -0.00179 -0.00179 1.12780 D21 -3.06285 0.00000 0.00000 -0.00167 -0.00167 -3.06451 D22 1.13959 0.00000 0.00000 -0.00169 -0.00169 1.13790 D23 -3.04387 -0.00001 0.00000 -0.00181 -0.00181 -3.04568 D24 -0.95312 0.00000 0.00000 -0.00169 -0.00169 -0.95480 D25 -3.06041 0.00000 0.00000 -0.00130 -0.00130 -3.06171 D26 1.17203 -0.00001 0.00000 -0.00141 -0.00141 1.17062 D27 -0.97750 0.00000 0.00000 -0.00125 -0.00125 -0.97874 D28 0.23203 0.00000 0.00000 -0.00069 -0.00069 0.23134 D29 -1.85467 0.00001 0.00000 -0.00060 -0.00060 -1.85527 D30 2.33237 0.00000 0.00000 -0.00068 -0.00068 2.33170 D31 2.64938 0.00000 0.00000 -0.00072 -0.00072 2.64866 D32 0.56268 0.00001 0.00000 -0.00063 -0.00063 0.56205 D33 -1.53346 0.00000 0.00000 -0.00071 -0.00071 -1.53417 D34 1.20995 0.00001 0.00000 0.00093 0.00093 1.21088 D35 -2.93001 0.00001 0.00000 0.00090 0.00090 -2.92911 D36 -0.90039 0.00000 0.00000 0.00073 0.00073 -0.89966 D37 -2.94381 0.00001 0.00000 0.00093 0.00093 -2.94288 D38 -0.80058 0.00000 0.00000 0.00089 0.00089 -0.79969 D39 1.22904 0.00000 0.00000 0.00073 0.00073 1.22977 D40 -0.91463 0.00001 0.00000 0.00092 0.00092 -0.91371 D41 1.22859 0.00000 0.00000 0.00088 0.00088 1.22947 D42 -3.02497 0.00000 0.00000 0.00072 0.00072 -3.02425 D43 1.23400 0.00002 0.00000 -0.00013 -0.00013 1.23387 D44 -0.89354 0.00000 0.00000 -0.00032 -0.00032 -0.89386 D45 -2.95879 0.00001 0.00000 -0.00029 -0.00029 -2.95908 D46 -0.89797 0.00001 0.00000 -0.00023 -0.00023 -0.89820 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.004642 0.001800 NO RMS Displacement 0.000928 0.001200 YES Predicted change in Energy=-7.122528D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.356692 1.121269 -0.091787 2 1 0 -1.952035 1.970967 0.457632 3 1 0 -2.516186 1.414588 -1.128839 4 1 0 -3.318580 0.849853 0.342725 5 6 0 -1.406894 -0.072335 -0.020071 6 6 0 -0.086474 0.281929 -0.680530 7 1 0 -0.177784 0.343843 -1.764046 8 1 0 0.717818 -0.799072 -0.560513 9 6 0 0.826084 1.310347 -0.065934 10 1 0 0.522731 1.540014 0.954709 11 1 0 0.801178 2.241876 -0.637313 12 6 0 2.281951 0.811534 -0.031750 13 1 0 2.704727 0.756539 -1.037533 14 1 0 2.903828 1.448444 0.595757 15 6 0 -1.228783 -0.541458 1.423002 16 1 0 -0.535675 -1.382740 1.472428 17 1 0 -0.838862 0.248176 2.064104 18 1 0 -2.194489 -0.854651 1.817344 19 8 0 -2.035709 -1.099200 -0.782637 20 1 0 -1.510303 -1.898233 -0.709289 21 8 0 2.315037 -0.465055 0.565615 22 8 0 1.734285 -1.356990 -0.329263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089768 0.000000 3 H 1.089473 1.773335 0.000000 4 H 1.089815 1.771312 1.768689 0.000000 5 C 1.527072 2.168055 2.161212 2.153276 0.000000 6 C 2.490984 2.761989 2.717977 3.437456 1.518294 7 H 2.854555 3.275875 2.649171 3.815643 2.173790 8 H 3.655137 3.979680 3.960059 4.452786 2.309681 9 C 3.188492 2.903186 3.508761 4.190143 2.626805 10 H 3.092180 2.560717 3.686723 3.950509 2.696909 11 H 3.394922 2.975312 3.454115 4.457646 3.257628 12 C 4.649360 4.417060 4.958770 5.613167 3.793275 13 H 5.161920 5.039423 5.263012 6.180133 4.315980 14 H 5.315339 4.885849 5.687876 6.256253 4.612411 15 C 2.516232 2.786990 3.463440 2.733130 1.527828 16 H 3.468852 3.779318 4.302797 3.742361 2.168810 17 H 2.777403 2.605363 3.790623 3.078013 2.183844 18 H 2.752335 3.145110 3.732684 2.518614 2.146723 19 O 2.347507 3.312279 2.582604 2.590561 1.425261 20 H 3.196103 4.065408 3.487492 3.453777 1.954384 21 O 4.977314 4.914649 5.453894 5.789327 3.788143 22 O 4.788972 5.028266 5.136874 5.554563 3.407776 6 7 8 9 10 6 C 0.000000 7 H 1.089117 0.000000 8 H 1.352720 1.885961 0.000000 9 C 1.506033 2.196694 2.169326 0.000000 10 H 2.151260 3.051749 2.793793 1.089258 0.000000 11 H 2.152019 2.414626 3.043059 1.093087 1.762009 12 C 2.512137 3.044647 2.306545 1.539328 2.144444 13 H 2.853683 3.001167 2.568127 2.186323 3.056791 14 H 3.454211 4.035486 3.341695 2.184932 2.409742 15 C 2.531340 3.470682 2.791048 3.141431 2.760366 16 H 2.758285 3.685640 2.458610 3.387279 3.151309 17 H 2.846093 3.885989 3.226236 2.904706 2.180261 18 H 3.460480 4.281337 3.760163 4.166271 3.723150 19 O 2.391121 2.549005 2.778728 3.809126 4.065641 20 H 2.604078 2.813366 2.488938 4.020894 4.327084 21 O 2.806799 3.506536 1.982635 2.401643 2.717363 22 O 2.474794 2.933844 1.182351 2.829993 3.392504 11 12 13 14 15 11 H 0.000000 12 C 2.145990 0.000000 13 H 2.447427 1.092412 0.000000 14 H 2.563422 1.089106 1.784940 0.000000 15 C 4.014048 4.033874 4.817834 4.660742 0.000000 16 H 4.401820 3.875100 4.623486 4.540301 1.091146 17 H 3.736606 3.801243 4.736624 4.195761 1.089299 18 H 4.958613 5.121898 5.894792 5.726199 1.089121 19 O 4.385412 4.780892 5.097104 5.726211 2.413928 20 H 4.742217 4.709892 4.992197 5.691041 2.542982 21 O 3.326602 1.409830 2.052860 2.002264 3.646863 22 O 3.730605 2.256313 2.431133 3.177098 3.537696 16 17 18 19 20 16 H 0.000000 17 H 1.761219 0.000000 18 H 1.774686 1.764892 0.000000 19 O 2.723200 3.369244 2.616279 0.000000 20 H 2.444488 3.570660 2.817986 0.959106 0.000000 21 O 3.129060 3.563881 4.696216 4.598796 4.279323 22 O 2.898184 3.863398 4.505056 3.805898 3.311301 21 22 21 O 0.000000 22 O 1.390550 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.343469 1.121622 -0.030080 2 1 0 -1.929637 1.956698 0.534709 3 1 0 -2.521320 1.442444 -1.055942 4 1 0 -3.297433 0.837739 0.413834 5 6 0 -1.391963 -0.072555 -0.007054 6 6 0 -0.083537 0.300542 -0.680878 7 1 0 -0.193916 0.391354 -1.760575 8 1 0 0.723278 -0.782504 -0.604003 9 6 0 0.839175 1.313021 -0.055079 10 1 0 0.553701 1.514988 0.976520 11 1 0 0.803762 2.259488 -0.600777 12 6 0 2.295666 0.814882 -0.059845 13 1 0 2.700718 0.787242 -1.074011 14 1 0 2.928164 1.435365 0.573477 15 6 0 -1.188271 -0.579970 1.419585 16 1 0 -0.493983 -1.421603 1.434278 17 1 0 -0.787530 0.192594 2.074660 18 1 0 -2.146738 -0.904543 1.822298 19 8 0 -2.033580 -1.079244 -0.785688 20 1 0 -1.506567 -1.879445 -0.743008 21 8 0 2.339886 -0.477210 0.502439 22 8 0 1.743932 -1.345429 -0.405669 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6826556 1.0292869 0.9178351 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 508.6913903500 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 = 508.6760271632 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.83D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-15-ts074-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000047 -0.000040 0.000001 Ang= -0.01 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7582 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) = -462.003185506 A.U. after 8 cycles NFock= 8 Conv=0.47D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7582 S= 0.5041 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7582, 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 0.000000851 0.000001797 0.000001301 2 1 0.000001118 0.000000831 0.000001669 3 1 0.000000448 0.000002184 0.000001434 4 1 0.000000557 0.000001624 0.000001338 5 6 0.000000638 -0.000002573 0.000000895 6 6 0.000008308 -0.000004635 -0.000002327 7 1 -0.000001824 0.000002169 0.000000466 8 1 -0.000006443 0.000004399 -0.000000632 9 6 -0.000000485 -0.000000228 0.000001715 10 1 0.000001412 0.000000121 -0.000000390 11 1 0.000001972 -0.000000537 0.000000401 12 6 0.000000380 -0.000000267 0.000000377 13 1 -0.000000631 -0.000001356 -0.000000801 14 1 0.000001119 -0.000002143 -0.000000775 15 6 -0.000001403 -0.000000666 0.000000970 16 1 -0.000000990 -0.000000183 -0.000000714 17 1 0.000000558 -0.000001058 0.000000269 18 1 -0.000000323 0.000000119 -0.000000104 19 8 -0.000001390 0.000001445 -0.000000182 20 1 -0.000001364 0.000001141 -0.000000865 21 8 0.000000980 -0.000000100 -0.000000422 22 8 -0.000003487 -0.000002085 -0.000003622 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008308 RMS 0.000001985 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000020352 RMS 0.000004331 Search for a saddle point. Step number 9 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 4 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.20488 0.00174 0.00180 0.00271 0.00371 Eigenvalues --- 0.00635 0.01262 0.02290 0.02979 0.03808 Eigenvalues --- 0.04296 0.04333 0.04405 0.04467 0.04489 Eigenvalues --- 0.04622 0.04777 0.06422 0.06996 0.07198 Eigenvalues --- 0.07591 0.09135 0.09803 0.10207 0.11303 Eigenvalues --- 0.11844 0.12236 0.12374 0.13252 0.14266 Eigenvalues --- 0.14670 0.15696 0.17640 0.17971 0.18766 Eigenvalues --- 0.20653 0.22725 0.23319 0.25035 0.25546 Eigenvalues --- 0.26494 0.27743 0.29141 0.30744 0.31777 Eigenvalues --- 0.32811 0.33008 0.33026 0.33121 0.33182 Eigenvalues --- 0.33287 0.33398 0.33655 0.33744 0.33877 Eigenvalues --- 0.35306 0.46972 0.49651 0.69259 1.41013 Eigenvectors required to have negative eigenvalues: R10 A24 R21 A18 A35 1 0.94239 -0.14055 -0.13872 -0.11798 -0.07085 D43 A17 D33 A23 D28 1 -0.06240 0.05860 -0.05780 0.05702 0.05568 RFO step: Lambda0=1.322989912D-09 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00005445 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05936 0.00000 0.00000 0.00000 0.00000 2.05936 R2 2.05881 0.00000 0.00000 0.00000 0.00000 2.05881 R3 2.05945 0.00000 0.00000 0.00000 0.00000 2.05945 R4 2.88575 0.00000 0.00000 0.00000 0.00000 2.88575 R5 2.86916 0.00000 0.00000 0.00001 0.00001 2.86917 R6 2.88718 0.00000 0.00000 0.00000 0.00000 2.88718 R7 2.69335 0.00000 0.00000 0.00000 0.00000 2.69335 R8 2.05813 0.00000 0.00000 0.00000 0.00000 2.05813 R9 2.84599 0.00000 0.00000 0.00000 0.00000 2.84599 R10 2.23432 0.00001 0.00000 -0.00008 -0.00008 2.23424 R11 2.05840 0.00000 0.00000 0.00000 0.00000 2.05840 R12 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 R13 2.90891 -0.00001 0.00000 0.00000 0.00000 2.90891 R14 2.06436 0.00000 0.00000 0.00000 0.00000 2.06436 R15 2.05811 0.00000 0.00000 0.00000 0.00000 2.05811 R16 2.66419 -0.00001 0.00000 0.00000 0.00000 2.66419 R17 2.06197 0.00000 0.00000 0.00000 0.00000 2.06196 R18 2.05848 0.00000 0.00000 0.00000 0.00000 2.05848 R19 2.05814 0.00000 0.00000 0.00000 0.00000 2.05814 R20 1.81245 0.00000 0.00000 0.00000 0.00000 1.81245 R21 2.62776 0.00000 0.00000 0.00003 0.00003 2.62779 A1 1.90111 0.00000 0.00000 0.00000 0.00000 1.90111 A2 1.89749 0.00000 0.00000 0.00000 0.00000 1.89749 A3 1.93351 0.00000 0.00000 0.00000 0.00000 1.93351 A4 1.89374 0.00000 0.00000 0.00000 0.00000 1.89374 A5 1.92431 0.00000 0.00000 0.00000 0.00000 1.92431 A6 1.91301 0.00000 0.00000 0.00000 0.00000 1.91301 A7 1.91570 0.00000 0.00000 -0.00002 -0.00002 1.91568 A8 1.93571 0.00000 0.00000 -0.00001 -0.00001 1.93570 A9 1.83756 0.00000 0.00000 0.00000 0.00000 1.83756 A10 1.96181 0.00000 0.00000 0.00003 0.00003 1.96184 A11 1.89554 0.00000 0.00000 0.00000 0.00000 1.89553 A12 1.91300 0.00000 0.00000 0.00000 0.00000 1.91300 A13 1.95316 0.00000 0.00000 -0.00001 -0.00001 1.95315 A14 2.10456 0.00000 0.00000 0.00002 0.00002 2.10459 A15 2.00201 0.00000 0.00000 0.00001 0.00001 2.00201 A16 1.93651 0.00001 0.00000 0.00002 0.00002 1.93653 A17 1.93351 0.00001 0.00000 -0.00001 -0.00001 1.93351 A18 1.93999 -0.00002 0.00000 -0.00001 -0.00001 1.93998 A19 1.87944 0.00000 0.00000 0.00000 0.00000 1.87944 A20 1.88695 0.00001 0.00000 0.00002 0.00002 1.88697 A21 1.88526 0.00001 0.00000 -0.00002 -0.00002 1.88524 A22 1.94110 0.00000 0.00000 -0.00001 -0.00001 1.94108 A23 1.94264 0.00001 0.00000 0.00001 0.00001 1.94264 A24 1.90184 -0.00002 0.00000 0.00001 0.00001 1.90185 A25 1.91658 0.00000 0.00000 0.00000 0.00000 1.91658 A26 1.91287 0.00001 0.00000 0.00000 0.00000 1.91287 A27 1.84627 0.00001 0.00000 0.00000 0.00000 1.84627 A28 1.93219 0.00000 0.00000 0.00000 0.00000 1.93219 A29 1.95524 0.00000 0.00000 0.00000 0.00000 1.95524 A30 1.90384 0.00000 0.00000 -0.00001 -0.00001 1.90383 A31 1.88060 0.00000 0.00000 0.00000 0.00000 1.88059 A32 1.90193 0.00000 0.00000 0.00000 0.00000 1.90193 A33 1.88889 0.00000 0.00000 0.00000 0.00000 1.88889 A34 1.89402 0.00000 0.00000 0.00000 0.00000 1.89402 A35 1.87374 -0.00002 0.00000 0.00000 0.00000 1.87373 A36 1.75406 0.00000 0.00000 -0.00001 -0.00001 1.75406 D1 -1.09182 0.00000 0.00000 -0.00004 -0.00004 -1.09186 D2 1.08642 0.00000 0.00000 -0.00003 -0.00003 1.08640 D3 -3.12897 0.00000 0.00000 -0.00003 -0.00003 -3.12900 D4 1.01396 0.00000 0.00000 -0.00005 -0.00005 1.01391 D5 -3.09099 0.00000 0.00000 -0.00003 -0.00003 -3.09102 D6 -1.02320 0.00000 0.00000 -0.00003 -0.00003 -1.02323 D7 3.09748 0.00000 0.00000 -0.00004 -0.00004 3.09744 D8 -1.00747 0.00000 0.00000 -0.00003 -0.00003 -1.00749 D9 1.06032 0.00000 0.00000 -0.00003 -0.00003 1.06029 D10 -1.25707 0.00000 0.00000 0.00001 0.00001 -1.25706 D11 1.17852 0.00000 0.00000 0.00004 0.00004 1.17856 D12 2.86303 0.00000 0.00000 0.00002 0.00002 2.86304 D13 -0.98456 0.00000 0.00000 0.00004 0.00004 -0.98452 D14 0.74331 0.00000 0.00000 0.00000 0.00000 0.74332 D15 -3.10427 0.00000 0.00000 0.00003 0.00003 -3.10425 D16 -3.12374 0.00000 0.00000 -0.00004 -0.00004 -3.12378 D17 -1.02413 0.00000 0.00000 -0.00003 -0.00003 -1.02417 D18 1.06674 0.00000 0.00000 -0.00003 -0.00003 1.06671 D19 -0.97181 0.00000 0.00000 -0.00004 -0.00004 -0.97185 D20 1.12780 0.00000 0.00000 -0.00004 -0.00004 1.12776 D21 -3.06451 0.00000 0.00000 -0.00004 -0.00004 -3.06455 D22 1.13790 0.00000 0.00000 -0.00003 -0.00003 1.13787 D23 -3.04568 0.00000 0.00000 -0.00003 -0.00003 -3.04571 D24 -0.95480 0.00000 0.00000 -0.00003 -0.00003 -0.95483 D25 -3.06171 0.00000 0.00000 0.00002 0.00002 -3.06169 D26 1.17062 0.00000 0.00000 0.00004 0.00004 1.17066 D27 -0.97874 0.00000 0.00000 0.00001 0.00001 -0.97874 D28 0.23134 0.00000 0.00000 -0.00013 -0.00013 0.23120 D29 -1.85527 0.00000 0.00000 -0.00014 -0.00014 -1.85541 D30 2.33170 0.00000 0.00000 -0.00011 -0.00011 2.33159 D31 2.64866 0.00000 0.00000 -0.00012 -0.00012 2.64854 D32 0.56205 0.00000 0.00000 -0.00013 -0.00013 0.56193 D33 -1.53417 0.00000 0.00000 -0.00009 -0.00009 -1.53426 D34 1.21088 0.00000 0.00000 0.00003 0.00003 1.21092 D35 -2.92911 0.00000 0.00000 0.00003 0.00003 -2.92909 D36 -0.89966 0.00000 0.00000 0.00004 0.00004 -0.89962 D37 -2.94288 0.00000 0.00000 0.00006 0.00006 -2.94281 D38 -0.79969 0.00000 0.00000 0.00006 0.00006 -0.79963 D39 1.22977 0.00000 0.00000 0.00007 0.00007 1.22984 D40 -0.91371 0.00000 0.00000 0.00006 0.00006 -0.91365 D41 1.22947 0.00000 0.00000 0.00006 0.00006 1.22953 D42 -3.02425 0.00000 0.00000 0.00007 0.00007 -3.02419 D43 1.23387 -0.00001 0.00000 -0.00001 -0.00001 1.23386 D44 -0.89386 0.00000 0.00000 0.00000 0.00000 -0.89386 D45 -2.95908 -0.00001 0.00000 0.00000 0.00000 -2.95908 D46 -0.89820 0.00000 0.00000 0.00000 0.00000 -0.89819 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000234 0.001800 YES RMS Displacement 0.000054 0.001200 YES Predicted change in Energy=-4.507122D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0898 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0895 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0898 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5271 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5183 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5278 -DE/DX = 0.0 ! ! R7 R(5,19) 1.4253 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0891 -DE/DX = 0.0 ! ! R9 R(6,9) 1.506 -DE/DX = 0.0 ! ! R10 R(8,22) 1.1824 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0893 -DE/DX = 0.0 ! ! R12 R(9,11) 1.0931 -DE/DX = 0.0 ! ! R13 R(9,12) 1.5393 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0924 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0891 -DE/DX = 0.0 ! ! R16 R(12,21) 1.4098 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0911 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0893 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0891 -DE/DX = 0.0 ! ! R20 R(19,20) 0.9591 -DE/DX = 0.0 ! ! R21 R(21,22) 1.3905 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.9258 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.718 -DE/DX = 0.0 ! ! A3 A(2,1,5) 110.7818 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.5032 -DE/DX = 0.0 ! ! A5 A(3,1,5) 110.2548 -DE/DX = 0.0 ! ! A6 A(4,1,5) 109.6076 -DE/DX = 0.0 ! ! A7 A(1,5,6) 109.7616 -DE/DX = 0.0 ! ! A8 A(1,5,15) 110.9079 -DE/DX = 0.0 ! ! A9 A(1,5,19) 105.2842 -DE/DX = 0.0 ! ! A10 A(6,5,15) 112.4037 -DE/DX = 0.0 ! ! A11 A(6,5,19) 108.6062 -DE/DX = 0.0 ! ! A12 A(15,5,19) 109.6069 -DE/DX = 0.0 ! ! A13 A(5,6,7) 111.9079 -DE/DX = 0.0 ! ! A14 A(5,6,9) 120.5825 -DE/DX = 0.0 ! ! A15 A(7,6,9) 114.7066 -DE/DX = 0.0 ! ! A16 A(6,9,10) 110.9537 -DE/DX = 0.0 ! ! A17 A(6,9,11) 110.7821 -DE/DX = 0.0 ! ! A18 A(6,9,12) 111.1533 -DE/DX = 0.0 ! ! A19 A(10,9,11) 107.6838 -DE/DX = 0.0 ! ! A20 A(10,9,12) 108.1142 -DE/DX = 0.0 ! ! A21 A(11,9,12) 108.0176 -DE/DX = 0.0 ! ! A22 A(9,12,13) 111.2166 -DE/DX = 0.0 ! ! A23 A(9,12,14) 111.3049 -DE/DX = 0.0 ! ! A24 A(9,12,21) 108.9672 -DE/DX = 0.0 ! ! A25 A(13,12,14) 109.812 -DE/DX = 0.0 ! ! A26 A(13,12,21) 109.5997 -DE/DX = 0.0 ! ! A27 A(14,12,21) 105.7834 -DE/DX = 0.0 ! ! A28 A(5,15,16) 110.7062 -DE/DX = 0.0 ! ! A29 A(5,15,17) 112.0271 -DE/DX = 0.0 ! ! A30 A(5,15,18) 109.0818 -DE/DX = 0.0 ! ! A31 A(16,15,17) 107.7502 -DE/DX = 0.0 ! ! A32 A(16,15,18) 108.9726 -DE/DX = 0.0 ! ! A33 A(17,15,18) 108.2252 -DE/DX = 0.0 ! ! A34 A(5,19,20) 108.5192 -DE/DX = 0.0 ! ! A35 A(12,21,22) 107.3571 -DE/DX = 0.0 ! ! A36 A(8,22,21) 100.5004 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) -62.5565 -DE/DX = 0.0 ! ! D2 D(2,1,5,15) 62.2475 -DE/DX = 0.0 ! ! D3 D(2,1,5,19) -179.2769 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) 58.0954 -DE/DX = 0.0 ! ! D5 D(3,1,5,15) -177.1005 -DE/DX = 0.0 ! ! D6 D(3,1,5,19) -58.6249 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) 177.4725 -DE/DX = 0.0 ! ! D8 D(4,1,5,15) -57.7235 -DE/DX = 0.0 ! ! D9 D(4,1,5,19) 60.7521 -DE/DX = 0.0 ! ! D10 D(1,5,6,7) -72.025 -DE/DX = 0.0 ! ! D11 D(1,5,6,9) 67.5245 -DE/DX = 0.0 ! ! D12 D(15,5,6,7) 164.0393 -DE/DX = 0.0 ! ! D13 D(15,5,6,9) -56.4112 -DE/DX = 0.0 ! ! D14 D(19,5,6,7) 42.5887 -DE/DX = 0.0 ! ! D15 D(19,5,6,9) -177.8617 -DE/DX = 0.0 ! ! D16 D(1,5,15,16) -178.9772 -DE/DX = 0.0 ! ! D17 D(1,5,15,17) -58.6784 -DE/DX = 0.0 ! ! D18 D(1,5,15,18) 61.1199 -DE/DX = 0.0 ! ! D19 D(6,5,15,16) -55.6806 -DE/DX = 0.0 ! ! D20 D(6,5,15,17) 64.6182 -DE/DX = 0.0 ! ! D21 D(6,5,15,18) -175.5835 -DE/DX = 0.0 ! ! D22 D(19,5,15,16) 65.1967 -DE/DX = 0.0 ! ! D23 D(19,5,15,17) -174.5045 -DE/DX = 0.0 ! ! D24 D(19,5,15,18) -54.7062 -DE/DX = 0.0 ! ! D25 D(1,5,19,20) -175.423 -DE/DX = 0.0 ! ! D26 D(6,5,19,20) 67.0715 -DE/DX = 0.0 ! ! D27 D(15,5,19,20) -56.078 -DE/DX = 0.0 ! ! D28 D(5,6,9,10) 13.2547 -DE/DX = 0.0 ! ! D29 D(5,6,9,11) -106.2989 -DE/DX = 0.0 ! ! D30 D(5,6,9,12) 133.5963 -DE/DX = 0.0 ! ! D31 D(7,6,9,10) 151.7569 -DE/DX = 0.0 ! ! D32 D(7,6,9,11) 32.2032 -DE/DX = 0.0 ! ! D33 D(7,6,9,12) -87.9015 -DE/DX = 0.0 ! ! D34 D(6,9,12,13) 69.3786 -DE/DX = 0.0 ! ! D35 D(6,9,12,14) -167.8259 -DE/DX = 0.0 ! ! D36 D(6,9,12,21) -51.5465 -DE/DX = 0.0 ! ! D37 D(10,9,12,13) -168.6144 -DE/DX = 0.0 ! ! D38 D(10,9,12,14) -45.8188 -DE/DX = 0.0 ! ! D39 D(10,9,12,21) 70.4605 -DE/DX = 0.0 ! ! D40 D(11,9,12,13) -52.3519 -DE/DX = 0.0 ! ! D41 D(11,9,12,14) 70.4437 -DE/DX = 0.0 ! ! D42 D(11,9,12,21) -173.277 -DE/DX = 0.0 ! ! D43 D(9,12,21,22) 70.6956 -DE/DX = 0.0 ! ! D44 D(13,12,21,22) -51.2145 -DE/DX = 0.0 ! ! D45 D(14,12,21,22) -169.543 -DE/DX = 0.0 ! ! D46 D(12,21,22,8) -51.463 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.356692 1.121269 -0.091787 2 1 0 -1.952035 1.970967 0.457632 3 1 0 -2.516186 1.414588 -1.128839 4 1 0 -3.318580 0.849853 0.342725 5 6 0 -1.406894 -0.072335 -0.020071 6 6 0 -0.086474 0.281929 -0.680530 7 1 0 -0.177784 0.343843 -1.764046 8 1 0 0.717818 -0.799072 -0.560513 9 6 0 0.826084 1.310347 -0.065934 10 1 0 0.522731 1.540014 0.954709 11 1 0 0.801178 2.241876 -0.637313 12 6 0 2.281951 0.811534 -0.031750 13 1 0 2.704727 0.756539 -1.037533 14 1 0 2.903828 1.448444 0.595757 15 6 0 -1.228783 -0.541458 1.423002 16 1 0 -0.535675 -1.382740 1.472428 17 1 0 -0.838862 0.248176 2.064104 18 1 0 -2.194489 -0.854651 1.817344 19 8 0 -2.035709 -1.099200 -0.782637 20 1 0 -1.510303 -1.898233 -0.709289 21 8 0 2.315037 -0.465055 0.565615 22 8 0 1.734285 -1.356990 -0.329263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089768 0.000000 3 H 1.089473 1.773335 0.000000 4 H 1.089815 1.771312 1.768689 0.000000 5 C 1.527072 2.168055 2.161212 2.153276 0.000000 6 C 2.490984 2.761989 2.717977 3.437456 1.518294 7 H 2.854555 3.275875 2.649171 3.815643 2.173790 8 H 3.655137 3.979680 3.960059 4.452786 2.309681 9 C 3.188492 2.903186 3.508761 4.190143 2.626805 10 H 3.092180 2.560717 3.686723 3.950509 2.696909 11 H 3.394922 2.975312 3.454115 4.457646 3.257628 12 C 4.649360 4.417060 4.958770 5.613167 3.793275 13 H 5.161920 5.039423 5.263012 6.180133 4.315980 14 H 5.315339 4.885849 5.687876 6.256253 4.612411 15 C 2.516232 2.786990 3.463440 2.733130 1.527828 16 H 3.468852 3.779318 4.302797 3.742361 2.168810 17 H 2.777403 2.605363 3.790623 3.078013 2.183844 18 H 2.752335 3.145110 3.732684 2.518614 2.146723 19 O 2.347507 3.312279 2.582604 2.590561 1.425261 20 H 3.196103 4.065408 3.487492 3.453777 1.954384 21 O 4.977314 4.914649 5.453894 5.789327 3.788143 22 O 4.788972 5.028266 5.136874 5.554563 3.407776 6 7 8 9 10 6 C 0.000000 7 H 1.089117 0.000000 8 H 1.352720 1.885961 0.000000 9 C 1.506033 2.196694 2.169326 0.000000 10 H 2.151260 3.051749 2.793793 1.089258 0.000000 11 H 2.152019 2.414626 3.043059 1.093087 1.762009 12 C 2.512137 3.044647 2.306545 1.539328 2.144444 13 H 2.853683 3.001167 2.568127 2.186323 3.056791 14 H 3.454211 4.035486 3.341695 2.184932 2.409742 15 C 2.531340 3.470682 2.791048 3.141431 2.760366 16 H 2.758285 3.685640 2.458610 3.387279 3.151309 17 H 2.846093 3.885989 3.226236 2.904706 2.180261 18 H 3.460480 4.281337 3.760163 4.166271 3.723150 19 O 2.391121 2.549005 2.778728 3.809126 4.065641 20 H 2.604078 2.813366 2.488938 4.020894 4.327084 21 O 2.806799 3.506536 1.982635 2.401643 2.717363 22 O 2.474794 2.933844 1.182351 2.829993 3.392504 11 12 13 14 15 11 H 0.000000 12 C 2.145990 0.000000 13 H 2.447427 1.092412 0.000000 14 H 2.563422 1.089106 1.784940 0.000000 15 C 4.014048 4.033874 4.817834 4.660742 0.000000 16 H 4.401820 3.875100 4.623486 4.540301 1.091146 17 H 3.736606 3.801243 4.736624 4.195761 1.089299 18 H 4.958613 5.121898 5.894792 5.726199 1.089121 19 O 4.385412 4.780892 5.097104 5.726211 2.413928 20 H 4.742217 4.709892 4.992197 5.691041 2.542982 21 O 3.326602 1.409830 2.052860 2.002264 3.646863 22 O 3.730605 2.256313 2.431133 3.177098 3.537696 16 17 18 19 20 16 H 0.000000 17 H 1.761219 0.000000 18 H 1.774686 1.764892 0.000000 19 O 2.723200 3.369244 2.616279 0.000000 20 H 2.444488 3.570660 2.817986 0.959106 0.000000 21 O 3.129060 3.563881 4.696216 4.598796 4.279323 22 O 2.898184 3.863398 4.505056 3.805898 3.311301 21 22 21 O 0.000000 22 O 1.390550 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.343469 1.121622 -0.030080 2 1 0 -1.929637 1.956698 0.534709 3 1 0 -2.521320 1.442444 -1.055942 4 1 0 -3.297433 0.837739 0.413834 5 6 0 -1.391963 -0.072555 -0.007054 6 6 0 -0.083537 0.300542 -0.680878 7 1 0 -0.193916 0.391354 -1.760575 8 1 0 0.723278 -0.782504 -0.604003 9 6 0 0.839175 1.313021 -0.055079 10 1 0 0.553701 1.514988 0.976520 11 1 0 0.803762 2.259488 -0.600777 12 6 0 2.295666 0.814882 -0.059845 13 1 0 2.700718 0.787242 -1.074011 14 1 0 2.928164 1.435365 0.573477 15 6 0 -1.188271 -0.579970 1.419585 16 1 0 -0.493983 -1.421603 1.434278 17 1 0 -0.787530 0.192594 2.074660 18 1 0 -2.146738 -0.904543 1.822298 19 8 0 -2.033580 -1.079244 -0.785688 20 1 0 -1.506567 -1.879445 -0.743008 21 8 0 2.339886 -0.477210 0.502439 22 8 0 1.743932 -1.345429 -0.405669 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6826556 1.0292869 0.9178351 ********************************************************************** 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) 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) 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) 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) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.32557 -19.31073 -19.25494 -10.35764 -10.35040 Alpha occ. eigenvalues -- -10.31121 -10.30774 -10.28121 -10.27874 -1.25174 Alpha occ. eigenvalues -- -1.13505 -0.99623 -0.92875 -0.87051 -0.80004 Alpha occ. eigenvalues -- -0.77886 -0.72545 -0.67317 -0.63011 -0.61283 Alpha occ. eigenvalues -- -0.58780 -0.56336 -0.54885 -0.53356 -0.51424 Alpha occ. eigenvalues -- -0.50244 -0.49347 -0.47952 -0.47574 -0.46291 Alpha occ. eigenvalues -- -0.44743 -0.43718 -0.42973 -0.41394 -0.36881 Alpha occ. eigenvalues -- -0.35617 -0.30355 Alpha virt. eigenvalues -- 0.02588 0.03499 0.03671 0.03972 0.05206 Alpha virt. eigenvalues -- 0.05381 0.05501 0.05832 0.06511 0.07758 Alpha virt. eigenvalues -- 0.07843 0.08055 0.08503 0.09697 0.10442 Alpha virt. eigenvalues -- 0.10957 0.11052 0.11331 0.11692 0.12467 Alpha virt. eigenvalues -- 0.12810 0.13455 0.13822 0.14004 0.14542 Alpha virt. eigenvalues -- 0.14602 0.14760 0.15511 0.15875 0.16609 Alpha virt. eigenvalues -- 0.16738 0.16945 0.17272 0.18220 0.18987 Alpha virt. eigenvalues -- 0.19251 0.19356 0.20618 0.21691 0.22124 Alpha virt. eigenvalues -- 0.22438 0.22518 0.23240 0.23581 0.24294 Alpha virt. eigenvalues -- 0.24595 0.25127 0.25331 0.25770 0.26551 Alpha virt. eigenvalues -- 0.27042 0.27677 0.27913 0.28519 0.28781 Alpha virt. eigenvalues -- 0.29046 0.29384 0.29615 0.30108 0.30641 Alpha virt. eigenvalues -- 0.31211 0.32144 0.32598 0.32920 0.33217 Alpha virt. eigenvalues -- 0.33596 0.34226 0.34571 0.34839 0.35883 Alpha virt. eigenvalues -- 0.36227 0.36510 0.37182 0.37494 0.37594 Alpha virt. eigenvalues -- 0.38349 0.38583 0.39214 0.39812 0.40434 Alpha virt. eigenvalues -- 0.40940 0.41045 0.41386 0.41974 0.42161 Alpha virt. eigenvalues -- 0.43103 0.43227 0.43716 0.43899 0.44527 Alpha virt. eigenvalues -- 0.45045 0.45516 0.45957 0.46071 0.46776 Alpha virt. eigenvalues -- 0.47718 0.48498 0.48729 0.49416 0.49737 Alpha virt. eigenvalues -- 0.50245 0.50463 0.51014 0.51110 0.51450 Alpha virt. eigenvalues -- 0.52116 0.53128 0.53396 0.53812 0.54125 Alpha virt. eigenvalues -- 0.54673 0.55003 0.55529 0.55713 0.56435 Alpha virt. eigenvalues -- 0.56879 0.57108 0.57706 0.58090 0.58705 Alpha virt. eigenvalues -- 0.59265 0.60142 0.60411 0.61028 0.61499 Alpha virt. eigenvalues -- 0.62282 0.62622 0.63533 0.64211 0.64392 Alpha virt. eigenvalues -- 0.65210 0.65463 0.66531 0.67152 0.67659 Alpha virt. eigenvalues -- 0.68733 0.69788 0.70175 0.71370 0.71641 Alpha virt. eigenvalues -- 0.72070 0.73517 0.73914 0.74082 0.74302 Alpha virt. eigenvalues -- 0.75268 0.76444 0.76586 0.78041 0.78924 Alpha virt. eigenvalues -- 0.79143 0.79657 0.79868 0.81211 0.81389 Alpha virt. eigenvalues -- 0.82146 0.82944 0.83757 0.84561 0.85306 Alpha virt. eigenvalues -- 0.85678 0.85893 0.86370 0.86806 0.87696 Alpha virt. eigenvalues -- 0.88772 0.89591 0.89694 0.90199 0.90422 Alpha virt. eigenvalues -- 0.91061 0.91537 0.92530 0.93090 0.94036 Alpha virt. eigenvalues -- 0.94361 0.94595 0.95113 0.95568 0.96249 Alpha virt. eigenvalues -- 0.96661 0.97162 0.98068 0.98681 0.99151 Alpha virt. eigenvalues -- 1.00180 1.00904 1.01476 1.01775 1.02028 Alpha virt. eigenvalues -- 1.02609 1.03580 1.04049 1.04393 1.05300 Alpha virt. eigenvalues -- 1.05425 1.06187 1.07011 1.07504 1.08464 Alpha virt. eigenvalues -- 1.08711 1.09398 1.09944 1.10504 1.10999 Alpha virt. eigenvalues -- 1.11616 1.12095 1.12799 1.14119 1.14351 Alpha virt. eigenvalues -- 1.14495 1.15903 1.16706 1.17696 1.18064 Alpha virt. eigenvalues -- 1.18791 1.19235 1.20429 1.20819 1.21774 Alpha virt. eigenvalues -- 1.22362 1.22800 1.23428 1.23910 1.24653 Alpha virt. eigenvalues -- 1.25609 1.26490 1.27085 1.28601 1.29672 Alpha virt. eigenvalues -- 1.30179 1.30222 1.30815 1.32195 1.32430 Alpha virt. eigenvalues -- 1.32930 1.34015 1.34582 1.35516 1.36455 Alpha virt. eigenvalues -- 1.36941 1.38093 1.38848 1.39579 1.40294 Alpha virt. eigenvalues -- 1.40461 1.41777 1.42037 1.42893 1.43486 Alpha virt. eigenvalues -- 1.43780 1.44224 1.45706 1.45846 1.46270 Alpha virt. eigenvalues -- 1.47446 1.48162 1.49309 1.50001 1.50328 Alpha virt. eigenvalues -- 1.51163 1.51818 1.52637 1.53360 1.53697 Alpha virt. eigenvalues -- 1.54868 1.55418 1.56540 1.57242 1.57426 Alpha virt. eigenvalues -- 1.58353 1.59775 1.59862 1.60578 1.60977 Alpha virt. eigenvalues -- 1.61513 1.62529 1.63112 1.63466 1.63862 Alpha virt. eigenvalues -- 1.63948 1.64286 1.65705 1.66343 1.67345 Alpha virt. eigenvalues -- 1.67757 1.68277 1.69718 1.70429 1.70887 Alpha virt. eigenvalues -- 1.71631 1.72520 1.73231 1.73603 1.74336 Alpha virt. eigenvalues -- 1.75030 1.75483 1.76214 1.76653 1.77757 Alpha virt. eigenvalues -- 1.78445 1.78934 1.80276 1.80896 1.81852 Alpha virt. eigenvalues -- 1.81895 1.83128 1.83687 1.85089 1.85404 Alpha virt. eigenvalues -- 1.86518 1.86912 1.87384 1.87917 1.88599 Alpha virt. eigenvalues -- 1.89391 1.90155 1.92214 1.93044 1.93302 Alpha virt. eigenvalues -- 1.94110 1.95117 1.95348 1.97369 1.98134 Alpha virt. eigenvalues -- 1.98980 2.00340 2.01653 2.02048 2.03032 Alpha virt. eigenvalues -- 2.03977 2.04953 2.05970 2.06861 2.07147 Alpha virt. eigenvalues -- 2.08461 2.09611 2.10488 2.11921 2.12665 Alpha virt. eigenvalues -- 2.13715 2.14541 2.15169 2.16581 2.18348 Alpha virt. eigenvalues -- 2.18708 2.19588 2.20988 2.21695 2.22932 Alpha virt. eigenvalues -- 2.23295 2.24579 2.26012 2.26153 2.28451 Alpha virt. eigenvalues -- 2.29240 2.30626 2.31317 2.32119 2.33470 Alpha virt. eigenvalues -- 2.34195 2.34879 2.35826 2.36782 2.38949 Alpha virt. eigenvalues -- 2.39921 2.41223 2.42337 2.43599 2.43736 Alpha virt. eigenvalues -- 2.44956 2.46412 2.48625 2.49837 2.51549 Alpha virt. eigenvalues -- 2.52360 2.53083 2.54799 2.58146 2.60798 Alpha virt. eigenvalues -- 2.61338 2.62412 2.63462 2.64986 2.66789 Alpha virt. eigenvalues -- 2.69910 2.70746 2.72440 2.77415 2.78119 Alpha virt. eigenvalues -- 2.79822 2.80123 2.80816 2.83077 2.87015 Alpha virt. eigenvalues -- 2.87841 2.89055 2.89717 2.92054 2.93280 Alpha virt. eigenvalues -- 2.95099 2.95914 2.97884 3.00733 3.01964 Alpha virt. eigenvalues -- 3.04127 3.06839 3.07188 3.08268 3.11331 Alpha virt. eigenvalues -- 3.12661 3.13927 3.19209 3.19396 3.20177 Alpha virt. eigenvalues -- 3.24440 3.26085 3.27467 3.28504 3.30936 Alpha virt. eigenvalues -- 3.31359 3.31869 3.32830 3.36287 3.37281 Alpha virt. eigenvalues -- 3.37674 3.39432 3.41394 3.43250 3.44558 Alpha virt. eigenvalues -- 3.45851 3.47156 3.47849 3.49185 3.50712 Alpha virt. eigenvalues -- 3.51633 3.52425 3.53547 3.55102 3.55706 Alpha virt. eigenvalues -- 3.56513 3.56795 3.57893 3.58973 3.59678 Alpha virt. eigenvalues -- 3.60900 3.63057 3.63898 3.64780 3.64855 Alpha virt. eigenvalues -- 3.65880 3.67531 3.68704 3.68783 3.69864 Alpha virt. eigenvalues -- 3.70432 3.72260 3.73117 3.75748 3.76821 Alpha virt. eigenvalues -- 3.77435 3.78319 3.78733 3.79650 3.81019 Alpha virt. eigenvalues -- 3.82634 3.82838 3.84521 3.86210 3.87328 Alpha virt. eigenvalues -- 3.88417 3.88827 3.90771 3.91483 3.92116 Alpha virt. eigenvalues -- 3.94014 3.94678 3.95821 3.96436 3.98219 Alpha virt. eigenvalues -- 3.99036 3.99952 4.01107 4.02985 4.04354 Alpha virt. eigenvalues -- 4.04983 4.06312 4.07229 4.07576 4.09577 Alpha virt. eigenvalues -- 4.10728 4.11201 4.13120 4.13741 4.15465 Alpha virt. eigenvalues -- 4.16119 4.16676 4.17856 4.18744 4.21302 Alpha virt. eigenvalues -- 4.22373 4.23916 4.25101 4.26262 4.27181 Alpha virt. eigenvalues -- 4.28176 4.29003 4.29847 4.30901 4.31510 Alpha virt. eigenvalues -- 4.34292 4.36104 4.36893 4.39782 4.40457 Alpha virt. eigenvalues -- 4.42846 4.43715 4.45363 4.46453 4.47987 Alpha virt. eigenvalues -- 4.49928 4.50087 4.52089 4.52883 4.54272 Alpha virt. eigenvalues -- 4.55831 4.57449 4.59157 4.59929 4.61236 Alpha virt. eigenvalues -- 4.62973 4.64408 4.66219 4.66922 4.67214 Alpha virt. eigenvalues -- 4.68480 4.69747 4.70871 4.72134 4.73817 Alpha virt. eigenvalues -- 4.76256 4.77597 4.78515 4.78752 4.80286 Alpha virt. eigenvalues -- 4.83108 4.85350 4.85935 4.87436 4.88662 Alpha virt. eigenvalues -- 4.89763 4.90970 4.92788 4.95369 4.96638 Alpha virt. eigenvalues -- 4.97935 4.98929 5.01854 5.03010 5.03356 Alpha virt. eigenvalues -- 5.04756 5.05270 5.08034 5.08639 5.09514 Alpha virt. eigenvalues -- 5.10962 5.12963 5.14436 5.15297 5.16959 Alpha virt. eigenvalues -- 5.17808 5.18108 5.19198 5.20360 5.22448 Alpha virt. eigenvalues -- 5.23904 5.27810 5.29259 5.29687 5.30430 Alpha virt. eigenvalues -- 5.31602 5.32822 5.35316 5.36624 5.36953 Alpha virt. eigenvalues -- 5.37333 5.39479 5.39991 5.43575 5.45387 Alpha virt. eigenvalues -- 5.46957 5.49053 5.51338 5.54843 5.56609 Alpha virt. eigenvalues -- 5.56841 5.57377 5.59621 5.61610 5.65008 Alpha virt. eigenvalues -- 5.67356 5.68041 5.74034 5.76819 5.79858 Alpha virt. eigenvalues -- 5.81864 5.83563 5.85174 5.87143 5.88996 Alpha virt. eigenvalues -- 5.90897 5.94331 5.96550 5.98895 6.00155 Alpha virt. eigenvalues -- 6.04750 6.05979 6.07263 6.11133 6.13620 Alpha virt. eigenvalues -- 6.15465 6.17584 6.29408 6.31487 6.41524 Alpha virt. eigenvalues -- 6.44023 6.47833 6.50485 6.52782 6.58749 Alpha virt. eigenvalues -- 6.60589 6.62874 6.65452 6.66672 6.68057 Alpha virt. eigenvalues -- 6.68390 6.71429 6.73480 6.74242 6.76279 Alpha virt. eigenvalues -- 6.79782 6.81136 6.90237 6.98331 6.99876 Alpha virt. eigenvalues -- 7.03898 7.06315 7.06764 7.07481 7.12928 Alpha virt. eigenvalues -- 7.15063 7.19389 7.20620 7.29955 7.35495 Alpha virt. eigenvalues -- 7.36030 7.40602 7.50107 7.54888 7.58570 Alpha virt. eigenvalues -- 7.67338 7.81933 7.95111 7.98482 8.07316 Alpha virt. eigenvalues -- 8.33928 8.42597 14.37626 14.69574 16.78298 Alpha virt. eigenvalues -- 17.31441 17.64072 18.09887 18.27641 18.61423 Alpha virt. eigenvalues -- 19.55719 Beta occ. eigenvalues -- -19.32349 -19.30019 -19.25491 -10.35783 -10.34990 Beta occ. eigenvalues -- -10.30786 -10.30390 -10.28060 -10.27860 -1.23887 Beta occ. eigenvalues -- -1.13459 -0.97761 -0.91919 -0.86678 -0.79873 Beta occ. eigenvalues -- -0.76641 -0.71900 -0.66624 -0.61682 -0.60734 Beta occ. eigenvalues -- -0.58361 -0.55519 -0.54628 -0.53058 -0.50316 Beta occ. eigenvalues -- -0.49438 -0.48463 -0.47471 -0.46029 -0.45869 Beta occ. eigenvalues -- -0.44557 -0.43251 -0.41735 -0.40054 -0.36649 Beta occ. eigenvalues -- -0.33849 Beta virt. eigenvalues -- -0.04468 0.02778 0.03580 0.03733 0.04083 Beta virt. eigenvalues -- 0.05326 0.05459 0.05626 0.05939 0.06587 Beta virt. eigenvalues -- 0.07832 0.07926 0.08169 0.08712 0.09876 Beta virt. eigenvalues -- 0.10557 0.11074 0.11156 0.11414 0.11765 Beta virt. eigenvalues -- 0.12592 0.13007 0.13549 0.13901 0.14106 Beta virt. eigenvalues -- 0.14679 0.14795 0.15052 0.15629 0.16010 Beta virt. eigenvalues -- 0.16690 0.16817 0.17044 0.17402 0.18296 Beta virt. eigenvalues -- 0.19094 0.19356 0.19505 0.20798 0.21845 Beta virt. eigenvalues -- 0.22440 0.22565 0.22710 0.23421 0.23752 Beta virt. eigenvalues -- 0.24454 0.24766 0.25282 0.25530 0.25927 Beta virt. eigenvalues -- 0.26687 0.27172 0.27838 0.28049 0.28685 Beta virt. eigenvalues -- 0.28922 0.29259 0.29551 0.29725 0.30376 Beta virt. eigenvalues -- 0.30758 0.31374 0.32275 0.32842 0.33013 Beta virt. eigenvalues -- 0.33333 0.33746 0.34430 0.34692 0.34983 Beta virt. eigenvalues -- 0.35958 0.36304 0.36612 0.37253 0.37588 Beta virt. eigenvalues -- 0.37844 0.38452 0.38716 0.39274 0.39973 Beta virt. eigenvalues -- 0.40575 0.41077 0.41333 0.41556 0.42211 Beta virt. eigenvalues -- 0.42484 0.43186 0.43579 0.43848 0.43998 Beta virt. eigenvalues -- 0.44669 0.45297 0.45594 0.46118 0.46146 Beta virt. eigenvalues -- 0.46908 0.47924 0.48590 0.48879 0.49537 Beta virt. eigenvalues -- 0.49850 0.50354 0.50613 0.51196 0.51260 Beta virt. eigenvalues -- 0.51676 0.52288 0.53234 0.53567 0.53865 Beta virt. eigenvalues -- 0.54218 0.54744 0.55107 0.55734 0.55811 Beta virt. eigenvalues -- 0.56563 0.57031 0.57206 0.57816 0.58175 Beta virt. eigenvalues -- 0.58804 0.59473 0.60227 0.60679 0.61244 Beta virt. eigenvalues -- 0.61657 0.62384 0.62743 0.63572 0.64285 Beta virt. eigenvalues -- 0.64589 0.65292 0.65548 0.66659 0.67262 Beta virt. eigenvalues -- 0.67828 0.68826 0.69839 0.70311 0.71439 Beta virt. eigenvalues -- 0.71714 0.72164 0.73624 0.73981 0.74175 Beta virt. eigenvalues -- 0.74413 0.75473 0.76536 0.76733 0.78184 Beta virt. eigenvalues -- 0.79006 0.79241 0.79729 0.79928 0.81277 Beta virt. eigenvalues -- 0.81496 0.82284 0.83002 0.83881 0.84661 Beta virt. eigenvalues -- 0.85353 0.85733 0.86003 0.86446 0.86876 Beta virt. eigenvalues -- 0.87814 0.88841 0.89698 0.89781 0.90268 Beta virt. eigenvalues -- 0.90554 0.91132 0.91644 0.92606 0.93195 Beta virt. eigenvalues -- 0.94190 0.94448 0.94666 0.95209 0.95620 Beta virt. eigenvalues -- 0.96424 0.96786 0.97382 0.98171 0.98786 Beta virt. eigenvalues -- 0.99310 1.00230 1.00953 1.01621 1.01936 Beta virt. eigenvalues -- 1.02112 1.02735 1.03655 1.04149 1.04577 Beta virt. eigenvalues -- 1.05398 1.05531 1.06251 1.07081 1.07576 Beta virt. eigenvalues -- 1.08538 1.08805 1.09599 1.10007 1.10655 Beta virt. eigenvalues -- 1.11053 1.11737 1.12140 1.12875 1.14174 Beta virt. eigenvalues -- 1.14533 1.14578 1.15980 1.16785 1.17750 Beta virt. eigenvalues -- 1.18127 1.18918 1.19329 1.20503 1.20973 Beta virt. eigenvalues -- 1.21857 1.22381 1.22811 1.23534 1.24010 Beta virt. eigenvalues -- 1.24729 1.25666 1.26539 1.27125 1.28645 Beta virt. eigenvalues -- 1.29769 1.30286 1.30364 1.30890 1.32339 Beta virt. eigenvalues -- 1.32504 1.32996 1.34166 1.34671 1.35627 Beta virt. eigenvalues -- 1.36567 1.37077 1.38167 1.38931 1.39640 Beta virt. eigenvalues -- 1.40317 1.40559 1.41824 1.42107 1.42974 Beta virt. eigenvalues -- 1.43584 1.43909 1.44357 1.45790 1.46006 Beta virt. eigenvalues -- 1.46336 1.47545 1.48241 1.49422 1.50096 Beta virt. eigenvalues -- 1.50412 1.51221 1.51886 1.52777 1.53439 Beta virt. eigenvalues -- 1.53829 1.54941 1.55526 1.56629 1.57409 Beta virt. eigenvalues -- 1.57578 1.58469 1.59871 1.59954 1.60631 Beta virt. eigenvalues -- 1.61109 1.61679 1.62652 1.63187 1.63582 Beta virt. eigenvalues -- 1.63946 1.64073 1.64330 1.65772 1.66558 Beta virt. eigenvalues -- 1.67600 1.67862 1.68433 1.69782 1.70544 Beta virt. eigenvalues -- 1.71111 1.71710 1.72750 1.73345 1.73711 Beta virt. eigenvalues -- 1.74530 1.75270 1.75588 1.76329 1.76777 Beta virt. eigenvalues -- 1.77991 1.78569 1.79129 1.80490 1.81119 Beta virt. eigenvalues -- 1.81964 1.82033 1.83333 1.83890 1.85231 Beta virt. eigenvalues -- 1.85585 1.86612 1.87117 1.87498 1.88185 Beta virt. eigenvalues -- 1.88778 1.89564 1.90255 1.92429 1.93167 Beta virt. eigenvalues -- 1.93380 1.94253 1.95311 1.95542 1.97500 Beta virt. eigenvalues -- 1.98367 1.99252 2.00444 2.01875 2.02164 Beta virt. eigenvalues -- 2.03208 2.04075 2.05064 2.06080 2.06958 Beta virt. eigenvalues -- 2.07366 2.08594 2.09767 2.10697 2.12130 Beta virt. eigenvalues -- 2.12847 2.13955 2.14713 2.15316 2.16700 Beta virt. eigenvalues -- 2.18562 2.18906 2.19839 2.21265 2.21815 Beta virt. eigenvalues -- 2.23148 2.23511 2.24805 2.26240 2.26316 Beta virt. eigenvalues -- 2.28698 2.29460 2.30758 2.31580 2.32286 Beta virt. eigenvalues -- 2.33869 2.34442 2.35050 2.36093 2.36969 Beta virt. eigenvalues -- 2.39317 2.40192 2.41416 2.42474 2.43828 Beta virt. eigenvalues -- 2.44003 2.45160 2.46672 2.48799 2.50026 Beta virt. eigenvalues -- 2.51844 2.52921 2.53389 2.55136 2.58457 Beta virt. eigenvalues -- 2.61127 2.61693 2.62702 2.63645 2.65153 Beta virt. eigenvalues -- 2.67053 2.70119 2.71003 2.72616 2.77626 Beta virt. eigenvalues -- 2.78488 2.80044 2.80400 2.81023 2.83273 Beta virt. eigenvalues -- 2.87244 2.88047 2.89281 2.90027 2.92289 Beta virt. eigenvalues -- 2.93615 2.95270 2.96284 2.98243 3.00878 Beta virt. eigenvalues -- 3.02279 3.04261 3.07025 3.07499 3.08607 Beta virt. eigenvalues -- 3.11658 3.13057 3.14264 3.19500 3.19629 Beta virt. eigenvalues -- 3.20551 3.24874 3.26372 3.27875 3.28811 Beta virt. eigenvalues -- 3.31144 3.31611 3.32009 3.33255 3.36577 Beta virt. eigenvalues -- 3.37622 3.37889 3.39782 3.41676 3.43587 Beta virt. eigenvalues -- 3.44908 3.46010 3.47380 3.48055 3.49337 Beta virt. eigenvalues -- 3.50931 3.51803 3.52555 3.53763 3.55247 Beta virt. eigenvalues -- 3.55941 3.56700 3.56917 3.58075 3.59490 Beta virt. eigenvalues -- 3.60339 3.61052 3.63233 3.64059 3.65016 Beta virt. eigenvalues -- 3.65144 3.66080 3.67818 3.68860 3.69018 Beta virt. eigenvalues -- 3.70205 3.70811 3.72638 3.73487 3.76010 Beta virt. eigenvalues -- 3.77165 3.77624 3.78751 3.78944 3.79849 Beta virt. eigenvalues -- 3.81273 3.82807 3.83145 3.84859 3.86457 Beta virt. eigenvalues -- 3.87539 3.88668 3.89094 3.91123 3.91677 Beta virt. eigenvalues -- 3.92555 3.94151 3.95005 3.96134 3.96643 Beta virt. eigenvalues -- 3.98350 3.99256 4.00259 4.01527 4.03237 Beta virt. eigenvalues -- 4.04822 4.05230 4.06491 4.07427 4.08185 Beta virt. eigenvalues -- 4.09808 4.10820 4.11564 4.13296 4.14009 Beta virt. eigenvalues -- 4.15742 4.16380 4.16963 4.18445 4.19251 Beta virt. eigenvalues -- 4.21719 4.22484 4.23997 4.25347 4.26538 Beta virt. eigenvalues -- 4.27472 4.28400 4.29301 4.30141 4.31117 Beta virt. eigenvalues -- 4.31820 4.34451 4.36348 4.37137 4.40117 Beta virt. eigenvalues -- 4.40723 4.43130 4.43891 4.45474 4.46666 Beta virt. eigenvalues -- 4.48261 4.50110 4.50314 4.52242 4.53085 Beta virt. eigenvalues -- 4.54538 4.56052 4.57691 4.59343 4.60046 Beta virt. eigenvalues -- 4.61376 4.63237 4.64463 4.66386 4.67040 Beta virt. eigenvalues -- 4.67412 4.68781 4.69869 4.70986 4.72415 Beta virt. eigenvalues -- 4.74235 4.76383 4.77939 4.78726 4.78889 Beta virt. eigenvalues -- 4.80562 4.83209 4.85554 4.86204 4.87575 Beta virt. eigenvalues -- 4.88880 4.89993 4.91408 4.92893 4.95554 Beta virt. eigenvalues -- 4.96780 4.98307 4.99092 5.02108 5.03245 Beta virt. eigenvalues -- 5.03554 5.04974 5.05502 5.08331 5.08908 Beta virt. eigenvalues -- 5.09745 5.11078 5.13158 5.14550 5.15462 Beta virt. eigenvalues -- 5.17213 5.17885 5.18390 5.19343 5.20658 Beta virt. eigenvalues -- 5.22557 5.24197 5.28038 5.29391 5.29956 Beta virt. eigenvalues -- 5.30631 5.31813 5.32968 5.35539 5.36808 Beta virt. eigenvalues -- 5.37100 5.37502 5.39570 5.40167 5.43775 Beta virt. eigenvalues -- 5.45482 5.47198 5.49313 5.51622 5.55029 Beta virt. eigenvalues -- 5.56797 5.57036 5.57562 5.59859 5.61754 Beta virt. eigenvalues -- 5.65392 5.67627 5.68400 5.74317 5.77057 Beta virt. eigenvalues -- 5.80863 5.82402 5.83968 5.85369 5.87497 Beta virt. eigenvalues -- 5.89267 5.91063 5.94456 5.96704 5.99069 Beta virt. eigenvalues -- 6.00357 6.04926 6.06206 6.07458 6.11337 Beta virt. eigenvalues -- 6.13817 6.15631 6.18014 6.30022 6.32077 Beta virt. eigenvalues -- 6.42576 6.44990 6.48119 6.50848 6.53048 Beta virt. eigenvalues -- 6.59078 6.60922 6.63055 6.66200 6.67222 Beta virt. eigenvalues -- 6.68232 6.68622 6.71838 6.73859 6.74599 Beta virt. eigenvalues -- 6.77461 6.79898 6.81674 6.92152 6.98924 Beta virt. eigenvalues -- 7.00741 7.05190 7.06426 7.07488 7.07698 Beta virt. eigenvalues -- 7.14250 7.15985 7.19757 7.21977 7.31059 Beta virt. eigenvalues -- 7.35569 7.37429 7.41989 7.51622 7.55087 Beta virt. eigenvalues -- 7.60338 7.67499 7.83393 7.95168 8.00259 Beta virt. eigenvalues -- 8.09339 8.33945 8.43126 14.38945 14.69891 Beta virt. eigenvalues -- 16.78347 17.31532 17.64249 18.09984 18.28031 Beta virt. eigenvalues -- 18.61539 19.56140 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.971138 0.419586 0.511174 0.457193 -0.830796 -0.095790 2 H 0.419586 0.364730 0.008520 -0.000671 -0.076273 -0.002154 3 H 0.511174 0.008520 0.407017 -0.002459 -0.087559 -0.042133 4 H 0.457193 -0.000671 -0.002459 0.396696 -0.060763 -0.003608 5 C -0.830796 -0.076273 -0.087559 -0.060763 6.170940 -0.129560 6 C -0.095790 -0.002154 -0.042133 -0.003608 -0.129560 6.992684 7 H -0.078193 -0.003478 -0.026309 -0.001389 -0.287123 0.301949 8 H 0.049158 0.005511 0.005828 0.000468 -0.102372 0.018790 9 C -0.024250 -0.004422 -0.007998 0.007503 0.254166 -0.385244 10 H -0.021592 -0.003570 -0.003216 0.001069 0.069137 -0.039258 11 H -0.004061 -0.006245 -0.001834 0.000933 0.001752 -0.029377 12 C -0.004058 0.006658 0.002695 -0.001545 -0.014054 0.128839 13 H -0.001921 0.000290 0.000664 -0.000152 0.014044 -0.015696 14 H 0.001869 0.000818 0.000010 -0.000039 -0.010294 0.015435 15 C -0.076140 -0.029576 0.004906 -0.021250 -0.144869 -0.043726 16 H 0.015005 -0.004260 0.001364 0.001393 -0.095724 -0.023386 17 H -0.025333 0.002283 -0.003084 -0.003211 0.026251 -0.038479 18 H -0.027507 -0.002542 -0.001950 -0.009637 -0.088367 -0.003647 19 O 0.037267 0.001243 0.032730 0.017866 -0.660024 0.104717 20 H -0.038435 -0.000334 -0.006809 -0.003690 0.013335 0.006685 21 O -0.000924 -0.001748 -0.000246 0.000208 -0.006433 0.053043 22 O -0.001050 0.000299 -0.000352 -0.000003 -0.003731 -0.182678 7 8 9 10 11 12 1 C -0.078193 0.049158 -0.024250 -0.021592 -0.004061 -0.004058 2 H -0.003478 0.005511 -0.004422 -0.003570 -0.006245 0.006658 3 H -0.026309 0.005828 -0.007998 -0.003216 -0.001834 0.002695 4 H -0.001389 0.000468 0.007503 0.001069 0.000933 -0.001545 5 C -0.287123 -0.102372 0.254166 0.069137 0.001752 -0.014054 6 C 0.301949 0.018790 -0.385244 -0.039258 -0.029377 0.128839 7 H 1.154980 -0.329469 -0.189282 0.015682 -0.044238 0.020567 8 H -0.329469 1.028682 0.106000 -0.062304 0.038443 -0.119945 9 C -0.189282 0.106000 6.015095 0.366708 0.512181 -0.163654 10 H 0.015682 -0.062304 0.366708 0.436239 -0.049028 0.031196 11 H -0.044238 0.038443 0.512181 -0.049028 0.498850 -0.151598 12 C 0.020567 -0.119945 -0.163654 0.031196 -0.151598 5.799025 13 H -0.006928 -0.015723 -0.023694 0.016032 -0.030314 0.449027 14 H -0.003871 0.020899 -0.036114 -0.032054 0.007702 0.373926 15 C 0.038106 -0.063734 -0.036274 0.015992 -0.001880 -0.007984 16 H 0.010227 -0.060803 0.011611 0.003025 0.000798 0.002112 17 H 0.015103 0.004429 -0.008897 -0.008043 -0.000950 -0.000993 18 H 0.002636 -0.008640 0.003182 0.001647 -0.000324 0.000550 19 O 0.017043 0.051575 -0.016983 -0.004950 0.001191 0.005293 20 H 0.027799 -0.044582 0.009525 0.001111 0.000042 -0.001815 21 O 0.031626 -0.094770 0.033428 0.001668 0.004166 -0.070136 22 O -0.065837 -0.003446 0.031723 -0.005934 0.012739 -0.032673 13 14 15 16 17 18 1 C -0.001921 0.001869 -0.076140 0.015005 -0.025333 -0.027507 2 H 0.000290 0.000818 -0.029576 -0.004260 0.002283 -0.002542 3 H 0.000664 0.000010 0.004906 0.001364 -0.003084 -0.001950 4 H -0.000152 -0.000039 -0.021250 0.001393 -0.003211 -0.009637 5 C 0.014044 -0.010294 -0.144869 -0.095724 0.026251 -0.088367 6 C -0.015696 0.015435 -0.043726 -0.023386 -0.038479 -0.003647 7 H -0.006928 -0.003871 0.038106 0.010227 0.015103 0.002636 8 H -0.015723 0.020899 -0.063734 -0.060803 0.004429 -0.008640 9 C -0.023694 -0.036114 -0.036274 0.011611 -0.008897 0.003182 10 H 0.016032 -0.032054 0.015992 0.003025 -0.008043 0.001647 11 H -0.030314 0.007702 -0.001880 0.000798 -0.000950 -0.000324 12 C 0.449027 0.373926 -0.007984 0.002112 -0.000993 0.000550 13 H 0.454948 -0.052678 0.001307 0.000096 -0.001559 0.000322 14 H -0.052678 0.434867 -0.003727 -0.000389 0.001308 -0.000472 15 C 0.001307 -0.003727 6.387076 0.422109 0.335568 0.504934 16 H 0.000096 -0.000389 0.422109 0.413281 -0.011123 0.007007 17 H -0.001559 0.001308 0.335568 -0.011123 0.404191 -0.021434 18 H 0.000322 -0.000472 0.504934 0.007007 -0.021434 0.447540 19 O -0.000491 0.000427 0.017968 0.013413 -0.005739 0.008154 20 H -0.000204 -0.000417 0.009351 0.009927 -0.003668 0.013905 21 O -0.017858 0.016559 0.013554 0.009952 0.002203 0.000362 22 O -0.016178 0.002332 -0.000144 0.004847 0.008284 0.000701 19 20 21 22 1 C 0.037267 -0.038435 -0.000924 -0.001050 2 H 0.001243 -0.000334 -0.001748 0.000299 3 H 0.032730 -0.006809 -0.000246 -0.000352 4 H 0.017866 -0.003690 0.000208 -0.000003 5 C -0.660024 0.013335 -0.006433 -0.003731 6 C 0.104717 0.006685 0.053043 -0.182678 7 H 0.017043 0.027799 0.031626 -0.065837 8 H 0.051575 -0.044582 -0.094770 -0.003446 9 C -0.016983 0.009525 0.033428 0.031723 10 H -0.004950 0.001111 0.001668 -0.005934 11 H 0.001191 0.000042 0.004166 0.012739 12 C 0.005293 -0.001815 -0.070136 -0.032673 13 H -0.000491 -0.000204 -0.017858 -0.016178 14 H 0.000427 -0.000417 0.016559 0.002332 15 C 0.017968 0.009351 0.013554 -0.000144 16 H 0.013413 0.009927 0.009952 0.004847 17 H -0.005739 -0.003668 0.002203 0.008284 18 H 0.008154 0.013905 0.000362 0.000701 19 O 9.179897 0.142470 -0.001041 0.009369 20 H 0.142470 0.716772 0.000045 0.001662 21 O -0.001041 0.000045 8.704606 -0.265886 22 O 0.009369 0.001662 -0.265886 9.024698 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.037815 0.001649 -0.000084 0.003632 -0.001546 0.008291 2 H 0.001649 0.000361 0.000489 0.000136 -0.001218 -0.000493 3 H -0.000084 0.000489 0.007125 -0.002523 -0.000483 -0.010734 4 H 0.003632 0.000136 -0.002523 0.006590 0.000875 0.002893 5 C -0.001546 -0.001218 -0.000483 0.000875 0.006379 -0.063468 6 C 0.008291 -0.000493 -0.010734 0.002893 -0.063468 0.884295 7 H -0.001158 0.000009 0.001407 -0.000923 0.003792 0.055228 8 H -0.002042 0.000037 -0.001107 0.000372 0.006887 -0.079783 9 C -0.001656 -0.000903 0.001062 -0.000531 0.017231 -0.100244 10 H 0.001110 0.000406 0.000115 -0.000143 0.001326 -0.007480 11 H -0.001043 -0.001088 -0.000101 0.000076 -0.000882 -0.009114 12 C 0.000320 0.000187 0.000051 -0.000029 -0.001808 0.038756 13 H -0.000017 0.000034 0.000057 -0.000030 0.000644 -0.009199 14 H 0.000057 0.000059 -0.000002 0.000004 0.000839 -0.002956 15 C -0.000407 -0.000028 0.000969 -0.000369 -0.006870 0.012523 16 H 0.000081 -0.000083 0.000410 -0.000411 -0.008571 0.014657 17 H -0.001431 -0.000187 -0.000183 0.000171 0.000483 -0.006455 18 H 0.000333 -0.000039 -0.000050 -0.000348 0.000689 0.001412 19 O -0.003651 -0.000240 0.000480 -0.000792 0.001866 -0.000846 20 H -0.000196 0.000137 -0.000184 -0.000003 -0.000381 -0.003071 21 O -0.000555 -0.000176 0.000011 -0.000024 -0.008167 0.040376 22 O 0.000944 0.000288 0.000102 0.000029 0.013608 -0.139915 7 8 9 10 11 12 1 C -0.001158 -0.002042 -0.001656 0.001110 -0.001043 0.000320 2 H 0.000009 0.000037 -0.000903 0.000406 -0.001088 0.000187 3 H 0.001407 -0.001107 0.001062 0.000115 -0.000101 0.000051 4 H -0.000923 0.000372 -0.000531 -0.000143 0.000076 -0.000029 5 C 0.003792 0.006887 0.017231 0.001326 -0.000882 -0.001808 6 C 0.055228 -0.079783 -0.100244 -0.007480 -0.009114 0.038756 7 H -0.067644 0.023951 0.004793 -0.002821 0.005628 -0.000389 8 H 0.023951 -0.100740 0.014552 0.005005 -0.005331 -0.011154 9 C 0.004793 0.014552 0.018713 0.002364 0.018821 -0.018289 10 H -0.002821 0.005005 0.002364 -0.004685 0.000292 -0.000813 11 H 0.005628 -0.005331 0.018821 0.000292 0.034780 -0.008852 12 C -0.000389 -0.011154 -0.018289 -0.000813 -0.008852 0.073290 13 H 0.000442 0.003374 0.004084 0.000207 -0.002765 -0.003714 14 H -0.000383 0.000385 0.000889 0.001680 -0.002861 -0.000076 15 C 0.000107 -0.003482 -0.001630 -0.001869 0.001192 0.000271 16 H -0.000124 0.000801 -0.002155 -0.000968 0.000414 0.001829 17 H -0.000658 0.002106 0.001250 0.000875 0.000006 -0.001470 18 H 0.000037 0.000019 -0.000191 0.000052 -0.000042 0.000200 19 O 0.001013 0.000168 0.000331 -0.000036 0.000128 -0.000049 20 H -0.001173 0.000588 0.000080 0.000058 0.000011 -0.000016 21 O 0.000863 -0.004073 -0.009962 -0.003290 0.002828 -0.014293 22 O -0.008986 -0.004565 0.028759 0.003382 -0.002401 -0.012769 13 14 15 16 17 18 1 C -0.000017 0.000057 -0.000407 0.000081 -0.001431 0.000333 2 H 0.000034 0.000059 -0.000028 -0.000083 -0.000187 -0.000039 3 H 0.000057 -0.000002 0.000969 0.000410 -0.000183 -0.000050 4 H -0.000030 0.000004 -0.000369 -0.000411 0.000171 -0.000348 5 C 0.000644 0.000839 -0.006870 -0.008571 0.000483 0.000689 6 C -0.009199 -0.002956 0.012523 0.014657 -0.006455 0.001412 7 H 0.000442 -0.000383 0.000107 -0.000124 -0.000658 0.000037 8 H 0.003374 0.000385 -0.003482 0.000801 0.002106 0.000019 9 C 0.004084 0.000889 -0.001630 -0.002155 0.001250 -0.000191 10 H 0.000207 0.001680 -0.001869 -0.000968 0.000875 0.000052 11 H -0.002765 -0.002861 0.001192 0.000414 0.000006 -0.000042 12 C -0.003714 -0.000076 0.000271 0.001829 -0.001470 0.000200 13 H 0.000374 0.002070 -0.000043 -0.000067 -0.000020 0.000038 14 H 0.002070 -0.002760 -0.000278 -0.000236 -0.000013 0.000006 15 C -0.000043 -0.000278 0.010839 0.004609 -0.001132 -0.002025 16 H -0.000067 -0.000236 0.004609 0.000908 -0.003220 0.001913 17 H -0.000020 -0.000013 -0.001132 -0.003220 0.006865 -0.001188 18 H 0.000038 0.000006 -0.002025 0.001913 -0.001188 -0.000287 19 O 0.000010 -0.000025 0.001296 0.000844 0.000347 -0.000158 20 H -0.000039 0.000006 -0.001003 -0.001120 0.000217 -0.000069 21 O -0.001855 0.000172 0.002312 0.001891 -0.000792 0.000217 22 O 0.005043 0.001112 -0.005009 -0.006094 0.001637 -0.000563 19 20 21 22 1 C -0.003651 -0.000196 -0.000555 0.000944 2 H -0.000240 0.000137 -0.000176 0.000288 3 H 0.000480 -0.000184 0.000011 0.000102 4 H -0.000792 -0.000003 -0.000024 0.000029 5 C 0.001866 -0.000381 -0.008167 0.013608 6 C -0.000846 -0.003071 0.040376 -0.139915 7 H 0.001013 -0.001173 0.000863 -0.008986 8 H 0.000168 0.000588 -0.004073 -0.004565 9 C 0.000331 0.000080 -0.009962 0.028759 10 H -0.000036 0.000058 -0.003290 0.003382 11 H 0.000128 0.000011 0.002828 -0.002401 12 C -0.000049 -0.000016 -0.014293 -0.012769 13 H 0.000010 -0.000039 -0.001855 0.005043 14 H -0.000025 0.000006 0.000172 0.001112 15 C 0.001296 -0.001003 0.002312 -0.005009 16 H 0.000844 -0.001120 0.001891 -0.006094 17 H 0.000347 0.000217 -0.000792 0.001637 18 H -0.000158 -0.000069 0.000217 -0.000563 19 O 0.000525 -0.000378 0.000220 -0.000507 20 H -0.000378 0.002416 -0.000508 0.002064 21 O 0.000220 -0.000508 0.104250 -0.040705 22 O -0.000507 0.002064 -0.040705 0.555915 Mulliken charges and spin densities: 1 2 1 C -1.232339 0.040446 2 H 0.325336 -0.000665 3 H 0.209042 -0.003173 4 H 0.225086 0.008652 5 C 2.048318 -0.038775 6 C -0.587405 0.624673 7 H 0.400399 0.013011 8 H 0.576008 -0.154034 9 C -0.454310 -0.022630 10 H 0.270444 -0.005232 11 H 0.241051 0.029693 12 C -0.251433 0.041185 13 H 0.246666 -0.001369 14 H 0.263903 -0.002311 15 C -1.321566 0.009971 16 H 0.269519 0.005307 17 H 0.332892 -0.002793 18 H 0.173579 -0.000045 19 O -0.951395 0.000545 20 H 0.147323 -0.002563 21 O -0.412378 0.068739 22 O -0.518740 0.391368 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.472875 0.045259 5 C 2.048318 -0.038775 6 C -0.187006 0.637684 9 C 0.057186 0.001831 12 C 0.259135 0.037505 15 C -0.545577 0.012441 19 O -0.804071 -0.002018 21 O -0.412378 0.068739 22 O 0.057267 0.237334 Electronic spatial extent (au): = 1383.8570 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0832 Y= 2.8377 Z= 0.3438 Tot= 2.8596 Quadrupole moment (field-independent basis, Debye-Ang): XX= -62.3440 YY= -54.3774 ZZ= -56.5567 XY= 4.8379 XZ= -3.2775 YZ= -0.3794 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5846 YY= 3.3820 ZZ= 1.2027 XY= 4.8379 XZ= -3.2775 YZ= -0.3794 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 16.7737 YYY= -12.4331 ZZZ= -2.8046 XYY= -0.5331 XXY= 17.1160 XXZ= 5.2517 XZZ= 4.0159 YZZ= -0.0863 YYZ= -1.9971 XYZ= 2.4303 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1148.5680 YYYY= -374.1301 ZZZZ= -250.4926 XXXY= 12.6503 XXXZ= -16.2523 YYYX= 19.2764 YYYZ= 10.0156 ZZZX= 4.7920 ZZZY= 2.9471 XXYY= -259.8128 XXZZ= -234.9180 YYZZ= -103.0886 XXYZ= -4.7585 YYXZ= 7.4996 ZZXY= 1.1610 N-N= 5.086760271632D+02 E-N=-2.097518669614D+03 KE= 4.592858140305D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.02553 28.69685 10.23975 9.57224 2 H(1) -0.00037 -1.66525 -0.59420 -0.55547 3 H(1) -0.00021 -0.94076 -0.33569 -0.31380 4 H(1) 0.00346 15.45479 5.51465 5.15516 5 C(13) -0.01124 -12.63838 -4.50969 -4.21571 6 C(13) 0.06745 75.82863 27.05754 25.29371 7 H(1) -0.00325 -14.50840 -5.17696 -4.83948 8 H(1) -0.02198 -98.24077 -35.05475 -32.76959 9 C(13) -0.00246 -2.76070 -0.98509 -0.92087 10 H(1) 0.00021 0.94272 0.33639 0.31446 11 H(1) 0.01530 68.39449 24.40485 22.81395 12 C(13) 0.00414 4.65440 1.66080 1.55254 13 H(1) 0.00019 0.83659 0.29851 0.27905 14 H(1) -0.00026 -1.17266 -0.41843 -0.39116 15 C(13) 0.00699 7.85273 2.80205 2.61939 16 H(1) -0.00025 -1.12702 -0.40215 -0.37593 17 H(1) -0.00012 -0.54608 -0.19486 -0.18215 18 H(1) -0.00014 -0.61527 -0.21954 -0.20523 19 O(17) 0.00338 -2.05096 -0.73183 -0.68413 20 H(1) -0.00001 -0.02491 -0.00889 -0.00831 21 O(17) 0.01974 -11.96356 -4.26890 -3.99061 22 O(17) 0.03946 -23.91764 -8.53441 -7.97807 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.018735 0.002043 -0.020779 2 Atom 0.000336 0.002412 -0.002748 3 Atom 0.004172 -0.002330 -0.001842 4 Atom 0.004437 -0.001533 -0.002904 5 Atom 0.029018 -0.014956 -0.014062 6 Atom -0.032273 0.364626 -0.332354 7 Atom -0.029611 -0.015759 0.045370 8 Atom 0.080549 0.026859 -0.107408 9 Atom -0.004667 0.025178 -0.020511 10 Atom -0.005349 0.002468 0.002880 11 Atom -0.005192 0.008423 -0.003231 12 Atom 0.034125 -0.000626 -0.033498 13 Atom 0.002549 0.000200 -0.002749 14 Atom 0.001078 0.002839 -0.003917 15 Atom -0.003559 -0.008002 0.011561 16 Atom -0.001180 -0.002162 0.003342 17 Atom -0.001917 -0.003708 0.005625 18 Atom 0.001210 -0.001986 0.000776 19 Atom 0.010995 -0.002911 -0.008084 20 Atom 0.003735 0.002411 -0.006146 21 Atom 0.404122 -0.161022 -0.243100 22 Atom 1.116843 -0.223893 -0.892950 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.032582 -0.009916 0.007678 2 Atom -0.003573 -0.002756 0.004895 3 Atom -0.005473 0.002742 -0.003315 4 Atom 0.000343 -0.003322 -0.000789 5 Atom -0.004236 -0.006074 -0.001205 6 Atom -0.470208 0.055966 -0.083068 7 Atom -0.019058 0.006114 -0.003060 8 Atom -0.157662 0.035700 -0.022674 9 Atom -0.018181 0.002939 0.004640 10 Atom -0.000170 0.001631 0.007592 11 Atom 0.004465 -0.000427 -0.001628 12 Atom -0.030580 0.013055 -0.004001 13 Atom 0.004812 -0.004218 -0.003901 14 Atom 0.004963 0.003882 0.003768 15 Atom 0.001673 -0.008282 -0.005035 16 Atom 0.001275 -0.004838 -0.005783 17 Atom -0.000767 -0.003263 0.000974 18 Atom 0.001039 -0.003283 -0.001567 19 Atom 0.008947 0.006470 0.005130 20 Atom 0.007225 0.000700 0.000678 21 Atom -0.181825 -0.063822 -0.014359 22 Atom -1.181246 0.040488 -0.019728 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0232 -3.119 -1.113 -1.041 0.6254 0.7726 0.1092 1 C(13) Bbb -0.0231 -3.102 -1.107 -1.035 0.0760 -0.1997 0.9769 Bcc 0.0464 6.222 2.220 2.075 0.7766 -0.6027 -0.1836 Baa -0.0058 -3.075 -1.097 -1.026 0.1188 -0.4713 0.8739 2 H(1) Bbb -0.0022 -1.191 -0.425 -0.397 0.8543 0.4970 0.1520 Bcc 0.0080 4.266 1.522 1.423 -0.5060 0.7286 0.4617 Baa -0.0062 -3.300 -1.177 -1.101 0.3288 0.8393 0.4330 3 H(1) Bbb -0.0026 -1.410 -0.503 -0.470 -0.5141 -0.2255 0.8275 Bcc 0.0088 4.710 1.681 1.571 0.7922 -0.4947 0.3573 Baa -0.0043 -2.306 -0.823 -0.769 0.3387 0.2174 0.9154 4 H(1) Bbb -0.0014 -0.772 -0.275 -0.257 -0.1548 0.9726 -0.1737 Bcc 0.0058 3.077 1.098 1.026 0.9281 0.0829 -0.3631 Baa -0.0169 -2.266 -0.809 -0.756 0.1546 0.7442 0.6498 5 C(13) Bbb -0.0133 -1.789 -0.638 -0.597 0.0411 -0.6620 0.7484 Bcc 0.0302 4.055 1.447 1.353 0.9871 -0.0890 -0.1330 Baa -0.3444 -46.218 -16.492 -15.417 0.8099 0.5014 -0.3045 6 C(13) Bbb -0.3420 -45.889 -16.374 -15.307 0.2034 0.2468 0.9475 Bcc 0.6864 92.108 32.866 30.724 -0.5502 0.8293 -0.0978 Baa -0.0431 -22.987 -8.202 -7.668 0.8216 0.5689 -0.0371 7 H(1) Bbb -0.0031 -1.680 -0.600 -0.560 -0.5613 0.8186 0.1223 Bcc 0.0462 24.667 8.802 8.228 0.1000 -0.0797 0.9918 Baa -0.1160 -61.916 -22.093 -20.653 -0.4055 -0.3110 0.8596 8 H(1) Bbb -0.1030 -54.940 -19.604 -18.326 0.5089 0.7044 0.4949 Bcc 0.2190 116.857 41.697 38.979 0.7594 -0.6381 0.1274 Baa -0.0229 -3.073 -1.096 -1.025 -0.3720 -0.2275 0.8999 9 C(13) Bbb -0.0110 -1.481 -0.528 -0.494 0.8267 0.3596 0.4326 Bcc 0.0339 4.554 1.625 1.519 -0.4221 0.9049 0.0543 Baa -0.0065 -3.442 -1.228 -1.148 0.7713 0.4210 -0.4773 10 H(1) Bbb -0.0039 -2.075 -0.740 -0.692 0.6329 -0.5866 0.5054 Bcc 0.0103 5.517 1.969 1.840 0.0672 0.6919 0.7189 Baa -0.0065 -3.482 -1.243 -1.162 0.9575 -0.2880 -0.0181 11 H(1) Bbb -0.0034 -1.838 -0.656 -0.613 0.0536 0.1159 0.9918 Bcc 0.0100 5.320 1.898 1.775 0.2835 0.9506 -0.1264 Baa -0.0361 -4.838 -1.726 -1.614 -0.2136 -0.0743 0.9741 12 C(13) Bbb -0.0179 -2.401 -0.857 -0.801 0.4677 0.8676 0.1688 Bcc 0.0539 7.239 2.583 2.415 0.8577 -0.4917 0.1505 Baa -0.0056 -2.990 -1.067 -0.997 0.2086 0.4206 0.8830 13 H(1) Bbb -0.0035 -1.865 -0.666 -0.622 -0.6850 0.7072 -0.1750 Bcc 0.0091 4.855 1.732 1.619 0.6980 0.5684 -0.4356 Baa -0.0062 -3.312 -1.182 -1.105 -0.3634 -0.1813 0.9138 14 H(1) Bbb -0.0030 -1.601 -0.571 -0.534 0.7065 -0.6930 0.1434 Bcc 0.0092 4.913 1.753 1.639 0.6073 0.6978 0.3799 Baa -0.0093 -1.243 -0.444 -0.415 0.1300 0.9507 0.2815 15 C(13) Bbb -0.0071 -0.952 -0.340 -0.318 0.9115 -0.2263 0.3435 Bcc 0.0164 2.195 0.783 0.732 -0.3903 -0.2120 0.8960 Baa -0.0064 -3.441 -1.228 -1.148 0.3844 0.6991 0.6029 16 H(1) Bbb -0.0028 -1.477 -0.527 -0.493 0.8212 -0.5573 0.1227 Bcc 0.0092 4.917 1.755 1.640 -0.4218 -0.4479 0.7883 Baa -0.0040 -2.135 -0.762 -0.712 0.4071 0.9123 0.0456 17 H(1) Bbb -0.0030 -1.584 -0.565 -0.528 0.8433 -0.3946 0.3649 Bcc 0.0070 3.720 1.327 1.241 -0.3509 0.1100 0.9299 Baa -0.0028 -1.504 -0.537 -0.502 0.2870 0.7541 0.5908 18 H(1) Bbb -0.0020 -1.047 -0.373 -0.349 0.6608 -0.6023 0.4478 Bcc 0.0048 2.550 0.910 0.851 0.6935 0.2619 -0.6712 Baa -0.0113 0.818 0.292 0.273 -0.0690 -0.4659 0.8821 19 O(17) Bbb -0.0066 0.477 0.170 0.159 -0.5253 0.7687 0.3649 Bcc 0.0179 -1.295 -0.462 -0.432 0.8481 0.4382 0.2978 Baa -0.0062 -3.310 -1.181 -1.104 -0.0338 -0.0503 0.9982 20 H(1) Bbb -0.0042 -2.231 -0.796 -0.744 -0.6747 0.7379 0.0143 Bcc 0.0104 5.541 1.977 1.848 0.7373 0.6730 0.0588 Baa -0.2669 19.311 6.891 6.441 0.2105 0.4773 0.8532 21 O(17) Bbb -0.1953 14.134 5.043 4.715 0.1980 0.8338 -0.5153 Bcc 0.4622 -33.445 -11.934 -11.156 0.9573 -0.2774 -0.0810 Baa -0.9123 66.015 23.556 22.020 0.4979 0.8493 -0.1756 22 O(17) Bbb -0.8931 64.624 23.060 21.556 0.0742 0.1600 0.9843 Bcc 1.8054 -130.640 -46.616 -43.577 0.8641 -0.5031 0.0166 --------------------------------------------------------------------------------- 1\1\GINC-NODE216\FTS\UwB97XD\Aug-CC-pVTZ\C6H13O3(2)\ROOT\05-Apr-2018\0 \\# opt=(ts,noeigentest,calcfc) freq int=ultrafine wb97xd/aug-cc-pvtz\ \M074\\0,2\C,-2.3566916936,1.1212690401,-0.091786699\H,-1.9520352792,1 .9709670793,0.4576321553\H,-2.5161862726,1.4145877207,-1.1288392589\H, -3.3185802834,0.8498529765,0.3427248283\C,-1.4068936944,-0.0723351701, -0.0200711092\C,-0.0864738942,0.2819288274,-0.6805304542\H,-0.17778354 28,0.3438434926,-1.7640459929\H,0.717818253,-0.7990716628,-0.560512922 8\C,0.8260838647,1.3103469278,-0.065933777\H,0.5227308578,1.5400140162 ,0.9547092858\H,0.8011779386,2.2418755965,-0.637312796\C,2.2819508342, 0.8115338986,-0.0317498724\H,2.7047267838,0.7565387516,-1.0375328085\H ,2.9038280851,1.4484438107,0.5957573054\C,-1.2287828308,-0.5414576904, 1.423001744\H,-0.5356745908,-1.3827404369,1.4724277554\H,-0.8388618152 ,0.248175782,2.0641044185\H,-2.1944892711,-0.8546510363,1.8173440145\O ,-2.0357094491,-1.0992000531,-0.7826370541\H,-1.5103030476,-1.89823259 07,-0.7092888911\O,2.3150373321,-0.4650551768,0.5656150834\O,1.7342847 156,-1.3569901027,-0.3292629546\\Version=EM64L-G09RevD.01\State=2-A\HF =-462.0031855\S2=0.75825\S2-1=0.\S2A=0.750039\RMSD=4.735e-09\RMSF=1.98 5e-06\Dipole=-0.0340338,1.1196583,0.1047222\Quadrupole=-3.314668,2.494 6316,0.8200364,3.5383726,-2.6066707,-0.2616419\PG=C01 [X(C6H13O3)]\\@ When cryptography is outlawed, bayl bhgynjf jvyy unir cevinpl. Job cpu time: 15 days 18 hours 43 minutes 39.1 seconds. File lengths (MBytes): RWF= 1567 Int= 0 D2E= 0 Chk= 52 Scr= 1 Normal termination of Gaussian 09 at Thu Apr 5 15:44:59 2018. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/Aug-CC-pVTZ Fr eq ---------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=16,6=1,7=10,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-58,75=-5,116=2,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "25-mhhp-15-ts074-avtz.chk" ---- M074 ---- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. C,0,-2.3566916936,1.1212690401,-0.091786699 H,0,-1.9520352792,1.9709670793,0.4576321553 H,0,-2.5161862726,1.4145877207,-1.1288392589 H,0,-3.3185802834,0.8498529765,0.3427248283 C,0,-1.4068936944,-0.0723351701,-0.0200711092 C,0,-0.0864738942,0.2819288274,-0.6805304542 H,0,-0.1777835428,0.3438434926,-1.7640459929 H,0,0.717818253,-0.7990716628,-0.5605129228 C,0,0.8260838647,1.3103469278,-0.065933777 H,0,0.5227308578,1.5400140162,0.9547092858 H,0,0.8011779386,2.2418755965,-0.637312796 C,0,2.2819508342,0.8115338986,-0.0317498724 H,0,2.7047267838,0.7565387516,-1.0375328085 H,0,2.9038280851,1.4484438107,0.5957573054 C,0,-1.2287828308,-0.5414576904,1.423001744 H,0,-0.5356745908,-1.3827404369,1.4724277554 H,0,-0.8388618152,0.248175782,2.0641044185 H,0,-2.1944892711,-0.8546510363,1.8173440145 O,0,-2.0357094491,-1.0992000531,-0.7826370541 H,0,-1.5103030476,-1.8982325907,-0.7092888911 O,0,2.3150373321,-0.4650551768,0.5656150834 O,0,1.7342847156,-1.3569901027,-0.3292629546 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0898 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0895 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0898 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.5271 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.5183 calculate D2E/DX2 analytically ! ! R6 R(5,15) 1.5278 calculate D2E/DX2 analytically ! ! R7 R(5,19) 1.4253 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0891 calculate D2E/DX2 analytically ! ! R9 R(6,9) 1.506 calculate D2E/DX2 analytically ! ! R10 R(8,22) 1.1824 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0893 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.0931 calculate D2E/DX2 analytically ! ! R13 R(9,12) 1.5393 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.0924 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.0891 calculate D2E/DX2 analytically ! ! R16 R(12,21) 1.4098 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0911 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.0893 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.0891 calculate D2E/DX2 analytically ! ! R20 R(19,20) 0.9591 calculate D2E/DX2 analytically ! ! R21 R(21,22) 1.3905 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 108.9258 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.718 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 110.7818 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 108.5032 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 110.2548 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 109.6076 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 109.7616 calculate D2E/DX2 analytically ! ! A8 A(1,5,15) 110.9079 calculate D2E/DX2 analytically ! ! A9 A(1,5,19) 105.2842 calculate D2E/DX2 analytically ! ! A10 A(6,5,15) 112.4037 calculate D2E/DX2 analytically ! ! A11 A(6,5,19) 108.6062 calculate D2E/DX2 analytically ! ! A12 A(15,5,19) 109.6069 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 111.9079 calculate D2E/DX2 analytically ! ! A14 A(5,6,9) 120.5825 calculate D2E/DX2 analytically ! ! A15 A(7,6,9) 114.7066 calculate D2E/DX2 analytically ! ! A16 A(6,9,10) 110.9537 calculate D2E/DX2 analytically ! ! A17 A(6,9,11) 110.7821 calculate D2E/DX2 analytically ! ! A18 A(6,9,12) 111.1533 calculate D2E/DX2 analytically ! ! A19 A(10,9,11) 107.6838 calculate D2E/DX2 analytically ! ! A20 A(10,9,12) 108.1142 calculate D2E/DX2 analytically ! ! A21 A(11,9,12) 108.0176 calculate D2E/DX2 analytically ! ! A22 A(9,12,13) 111.2166 calculate D2E/DX2 analytically ! ! A23 A(9,12,14) 111.3049 calculate D2E/DX2 analytically ! ! A24 A(9,12,21) 108.9672 calculate D2E/DX2 analytically ! ! A25 A(13,12,14) 109.812 calculate D2E/DX2 analytically ! ! A26 A(13,12,21) 109.5997 calculate D2E/DX2 analytically ! ! A27 A(14,12,21) 105.7834 calculate D2E/DX2 analytically ! ! A28 A(5,15,16) 110.7062 calculate D2E/DX2 analytically ! ! A29 A(5,15,17) 112.0271 calculate D2E/DX2 analytically ! ! A30 A(5,15,18) 109.0818 calculate D2E/DX2 analytically ! ! A31 A(16,15,17) 107.7502 calculate D2E/DX2 analytically ! ! A32 A(16,15,18) 108.9726 calculate D2E/DX2 analytically ! ! A33 A(17,15,18) 108.2252 calculate D2E/DX2 analytically ! ! A34 A(5,19,20) 108.5192 calculate D2E/DX2 analytically ! ! A35 A(12,21,22) 107.3571 calculate D2E/DX2 analytically ! ! A36 A(8,22,21) 100.5004 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) -62.5565 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,15) 62.2475 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,19) -179.2769 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,6) 58.0954 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,15) -177.1005 calculate D2E/DX2 analytically ! ! D6 D(3,1,5,19) -58.6249 calculate D2E/DX2 analytically ! ! D7 D(4,1,5,6) 177.4725 calculate D2E/DX2 analytically ! ! D8 D(4,1,5,15) -57.7235 calculate D2E/DX2 analytically ! ! D9 D(4,1,5,19) 60.7521 calculate D2E/DX2 analytically ! ! D10 D(1,5,6,7) -72.025 calculate D2E/DX2 analytically ! ! D11 D(1,5,6,9) 67.5245 calculate D2E/DX2 analytically ! ! D12 D(15,5,6,7) 164.0393 calculate D2E/DX2 analytically ! ! D13 D(15,5,6,9) -56.4112 calculate D2E/DX2 analytically ! ! D14 D(19,5,6,7) 42.5887 calculate D2E/DX2 analytically ! ! D15 D(19,5,6,9) -177.8617 calculate D2E/DX2 analytically ! ! D16 D(1,5,15,16) -178.9772 calculate D2E/DX2 analytically ! ! D17 D(1,5,15,17) -58.6784 calculate D2E/DX2 analytically ! ! D18 D(1,5,15,18) 61.1199 calculate D2E/DX2 analytically ! ! D19 D(6,5,15,16) -55.6806 calculate D2E/DX2 analytically ! ! D20 D(6,5,15,17) 64.6182 calculate D2E/DX2 analytically ! ! D21 D(6,5,15,18) -175.5835 calculate D2E/DX2 analytically ! ! D22 D(19,5,15,16) 65.1967 calculate D2E/DX2 analytically ! ! D23 D(19,5,15,17) -174.5045 calculate D2E/DX2 analytically ! ! D24 D(19,5,15,18) -54.7062 calculate D2E/DX2 analytically ! ! D25 D(1,5,19,20) -175.423 calculate D2E/DX2 analytically ! ! D26 D(6,5,19,20) 67.0715 calculate D2E/DX2 analytically ! ! D27 D(15,5,19,20) -56.078 calculate D2E/DX2 analytically ! ! D28 D(5,6,9,10) 13.2547 calculate D2E/DX2 analytically ! ! D29 D(5,6,9,11) -106.2989 calculate D2E/DX2 analytically ! ! D30 D(5,6,9,12) 133.5963 calculate D2E/DX2 analytically ! ! D31 D(7,6,9,10) 151.7569 calculate D2E/DX2 analytically ! ! D32 D(7,6,9,11) 32.2032 calculate D2E/DX2 analytically ! ! D33 D(7,6,9,12) -87.9015 calculate D2E/DX2 analytically ! ! D34 D(6,9,12,13) 69.3786 calculate D2E/DX2 analytically ! ! D35 D(6,9,12,14) -167.8259 calculate D2E/DX2 analytically ! ! D36 D(6,9,12,21) -51.5465 calculate D2E/DX2 analytically ! ! D37 D(10,9,12,13) -168.6144 calculate D2E/DX2 analytically ! ! D38 D(10,9,12,14) -45.8188 calculate D2E/DX2 analytically ! ! D39 D(10,9,12,21) 70.4605 calculate D2E/DX2 analytically ! ! D40 D(11,9,12,13) -52.3519 calculate D2E/DX2 analytically ! ! D41 D(11,9,12,14) 70.4437 calculate D2E/DX2 analytically ! ! D42 D(11,9,12,21) -173.277 calculate D2E/DX2 analytically ! ! D43 D(9,12,21,22) 70.6956 calculate D2E/DX2 analytically ! ! D44 D(13,12,21,22) -51.2145 calculate D2E/DX2 analytically ! ! D45 D(14,12,21,22) -169.543 calculate D2E/DX2 analytically ! ! D46 D(12,21,22,8) -51.463 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.356692 1.121269 -0.091787 2 1 0 -1.952035 1.970967 0.457632 3 1 0 -2.516186 1.414588 -1.128839 4 1 0 -3.318580 0.849853 0.342725 5 6 0 -1.406894 -0.072335 -0.020071 6 6 0 -0.086474 0.281929 -0.680530 7 1 0 -0.177784 0.343843 -1.764046 8 1 0 0.717818 -0.799072 -0.560513 9 6 0 0.826084 1.310347 -0.065934 10 1 0 0.522731 1.540014 0.954709 11 1 0 0.801178 2.241876 -0.637313 12 6 0 2.281951 0.811534 -0.031750 13 1 0 2.704727 0.756539 -1.037533 14 1 0 2.903828 1.448444 0.595757 15 6 0 -1.228783 -0.541458 1.423002 16 1 0 -0.535675 -1.382740 1.472428 17 1 0 -0.838862 0.248176 2.064104 18 1 0 -2.194489 -0.854651 1.817344 19 8 0 -2.035709 -1.099200 -0.782637 20 1 0 -1.510303 -1.898233 -0.709289 21 8 0 2.315037 -0.465055 0.565615 22 8 0 1.734285 -1.356990 -0.329263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089768 0.000000 3 H 1.089473 1.773335 0.000000 4 H 1.089815 1.771312 1.768689 0.000000 5 C 1.527072 2.168055 2.161212 2.153276 0.000000 6 C 2.490984 2.761989 2.717977 3.437456 1.518294 7 H 2.854555 3.275875 2.649171 3.815643 2.173790 8 H 3.655137 3.979680 3.960059 4.452786 2.309681 9 C 3.188492 2.903186 3.508761 4.190143 2.626805 10 H 3.092180 2.560717 3.686723 3.950509 2.696909 11 H 3.394922 2.975312 3.454115 4.457646 3.257628 12 C 4.649360 4.417060 4.958770 5.613167 3.793275 13 H 5.161920 5.039423 5.263012 6.180133 4.315980 14 H 5.315339 4.885849 5.687876 6.256253 4.612411 15 C 2.516232 2.786990 3.463440 2.733130 1.527828 16 H 3.468852 3.779318 4.302797 3.742361 2.168810 17 H 2.777403 2.605363 3.790623 3.078013 2.183844 18 H 2.752335 3.145110 3.732684 2.518614 2.146723 19 O 2.347507 3.312279 2.582604 2.590561 1.425261 20 H 3.196103 4.065408 3.487492 3.453777 1.954384 21 O 4.977314 4.914649 5.453894 5.789327 3.788143 22 O 4.788972 5.028266 5.136874 5.554563 3.407776 6 7 8 9 10 6 C 0.000000 7 H 1.089117 0.000000 8 H 1.352720 1.885961 0.000000 9 C 1.506033 2.196694 2.169326 0.000000 10 H 2.151260 3.051749 2.793793 1.089258 0.000000 11 H 2.152019 2.414626 3.043059 1.093087 1.762009 12 C 2.512137 3.044647 2.306545 1.539328 2.144444 13 H 2.853683 3.001167 2.568127 2.186323 3.056791 14 H 3.454211 4.035486 3.341695 2.184932 2.409742 15 C 2.531340 3.470682 2.791048 3.141431 2.760366 16 H 2.758285 3.685640 2.458610 3.387279 3.151309 17 H 2.846093 3.885989 3.226236 2.904706 2.180261 18 H 3.460480 4.281337 3.760163 4.166271 3.723150 19 O 2.391121 2.549005 2.778728 3.809126 4.065641 20 H 2.604078 2.813366 2.488938 4.020894 4.327084 21 O 2.806799 3.506536 1.982635 2.401643 2.717363 22 O 2.474794 2.933844 1.182351 2.829993 3.392504 11 12 13 14 15 11 H 0.000000 12 C 2.145990 0.000000 13 H 2.447427 1.092412 0.000000 14 H 2.563422 1.089106 1.784940 0.000000 15 C 4.014048 4.033874 4.817834 4.660742 0.000000 16 H 4.401820 3.875100 4.623486 4.540301 1.091146 17 H 3.736606 3.801243 4.736624 4.195761 1.089299 18 H 4.958613 5.121898 5.894792 5.726199 1.089121 19 O 4.385412 4.780892 5.097104 5.726211 2.413928 20 H 4.742217 4.709892 4.992197 5.691041 2.542982 21 O 3.326602 1.409830 2.052860 2.002264 3.646863 22 O 3.730605 2.256313 2.431133 3.177098 3.537696 16 17 18 19 20 16 H 0.000000 17 H 1.761219 0.000000 18 H 1.774686 1.764892 0.000000 19 O 2.723200 3.369244 2.616279 0.000000 20 H 2.444488 3.570660 2.817986 0.959106 0.000000 21 O 3.129060 3.563881 4.696216 4.598796 4.279323 22 O 2.898184 3.863398 4.505056 3.805898 3.311301 21 22 21 O 0.000000 22 O 1.390550 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.343469 1.121622 -0.030080 2 1 0 -1.929637 1.956698 0.534709 3 1 0 -2.521320 1.442444 -1.055942 4 1 0 -3.297433 0.837739 0.413834 5 6 0 -1.391963 -0.072555 -0.007054 6 6 0 -0.083537 0.300542 -0.680878 7 1 0 -0.193916 0.391354 -1.760575 8 1 0 0.723278 -0.782504 -0.604003 9 6 0 0.839175 1.313021 -0.055079 10 1 0 0.553701 1.514988 0.976520 11 1 0 0.803762 2.259488 -0.600777 12 6 0 2.295666 0.814882 -0.059845 13 1 0 2.700718 0.787242 -1.074011 14 1 0 2.928164 1.435365 0.573477 15 6 0 -1.188271 -0.579970 1.419585 16 1 0 -0.493983 -1.421603 1.434278 17 1 0 -0.787530 0.192594 2.074660 18 1 0 -2.146738 -0.904543 1.822298 19 8 0 -2.033580 -1.079244 -0.785688 20 1 0 -1.506567 -1.879445 -0.743008 21 8 0 2.339886 -0.477210 0.502439 22 8 0 1.743932 -1.345429 -0.405669 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6826556 1.0292869 0.9178351 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 508.6913903500 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 = 508.6760271632 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.83D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-15-ts074-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7582 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) = -462.003185506 A.U. after 1 cycles NFock= 1 Conv=0.39D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7582 S= 0.5041 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7582, after 0.7500 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 713 NBasis= 713 NAE= 37 NBE= 36 NFC= 0 NFV= 0 NROrb= 713 NOA= 37 NOB= 36 NVA= 676 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.14910063D+03 **** Warning!!: The largest beta MO coefficient is 0.14891315D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 7.16D-14 1.45D-09 XBig12= 8.63D+01 3.38D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 7.16D-14 1.45D-09 XBig12= 9.34D+00 4.63D-01. 66 vectors produced by pass 2 Test12= 7.16D-14 1.45D-09 XBig12= 3.39D-01 6.23D-02. 66 vectors produced by pass 3 Test12= 7.16D-14 1.45D-09 XBig12= 5.78D-03 8.70D-03. 66 vectors produced by pass 4 Test12= 7.16D-14 1.45D-09 XBig12= 7.53D-05 7.61D-04. 66 vectors produced by pass 5 Test12= 7.16D-14 1.45D-09 XBig12= 9.94D-07 6.79D-05. 66 vectors produced by pass 6 Test12= 7.16D-14 1.45D-09 XBig12= 1.28D-08 5.94D-06. 50 vectors produced by pass 7 Test12= 7.16D-14 1.45D-09 XBig12= 1.65D-10 8.75D-07. 4 vectors produced by pass 8 Test12= 7.16D-14 1.45D-09 XBig12= 1.60D-12 8.23D-08. 3 vectors produced by pass 9 Test12= 7.16D-14 1.45D-09 XBig12= 8.99D-14 1.58D-08. 1 vectors produced by pass 10 Test12= 7.16D-14 1.45D-09 XBig12= 7.44D-16 1.72D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 520 with 69 vectors. Isotropic polarizability for W= 0.000000 94.97 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) 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) 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) 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) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.32557 -19.31073 -19.25494 -10.35764 -10.35040 Alpha occ. eigenvalues -- -10.31121 -10.30774 -10.28121 -10.27874 -1.25174 Alpha occ. eigenvalues -- -1.13505 -0.99623 -0.92875 -0.87051 -0.80004 Alpha occ. eigenvalues -- -0.77886 -0.72545 -0.67317 -0.63011 -0.61283 Alpha occ. eigenvalues -- -0.58780 -0.56336 -0.54885 -0.53356 -0.51424 Alpha occ. eigenvalues -- -0.50244 -0.49347 -0.47952 -0.47574 -0.46291 Alpha occ. eigenvalues -- -0.44743 -0.43718 -0.42973 -0.41394 -0.36881 Alpha occ. eigenvalues -- -0.35617 -0.30355 Alpha virt. eigenvalues -- 0.02588 0.03499 0.03671 0.03972 0.05206 Alpha virt. eigenvalues -- 0.05381 0.05501 0.05832 0.06511 0.07758 Alpha virt. eigenvalues -- 0.07843 0.08055 0.08503 0.09697 0.10442 Alpha virt. eigenvalues -- 0.10957 0.11052 0.11331 0.11692 0.12467 Alpha virt. eigenvalues -- 0.12810 0.13455 0.13822 0.14004 0.14542 Alpha virt. eigenvalues -- 0.14602 0.14760 0.15511 0.15875 0.16609 Alpha virt. eigenvalues -- 0.16738 0.16945 0.17272 0.18220 0.18987 Alpha virt. eigenvalues -- 0.19251 0.19356 0.20618 0.21691 0.22124 Alpha virt. eigenvalues -- 0.22438 0.22518 0.23240 0.23581 0.24294 Alpha virt. eigenvalues -- 0.24595 0.25127 0.25331 0.25770 0.26551 Alpha virt. eigenvalues -- 0.27042 0.27677 0.27913 0.28519 0.28781 Alpha virt. eigenvalues -- 0.29046 0.29384 0.29615 0.30108 0.30641 Alpha virt. eigenvalues -- 0.31211 0.32144 0.32598 0.32920 0.33217 Alpha virt. eigenvalues -- 0.33596 0.34226 0.34571 0.34839 0.35883 Alpha virt. eigenvalues -- 0.36227 0.36510 0.37182 0.37494 0.37594 Alpha virt. eigenvalues -- 0.38349 0.38583 0.39214 0.39812 0.40434 Alpha virt. eigenvalues -- 0.40940 0.41045 0.41386 0.41974 0.42161 Alpha virt. eigenvalues -- 0.43103 0.43227 0.43716 0.43899 0.44527 Alpha virt. eigenvalues -- 0.45045 0.45516 0.45957 0.46071 0.46776 Alpha virt. eigenvalues -- 0.47718 0.48498 0.48729 0.49416 0.49737 Alpha virt. eigenvalues -- 0.50245 0.50463 0.51014 0.51110 0.51450 Alpha virt. eigenvalues -- 0.52116 0.53128 0.53396 0.53812 0.54125 Alpha virt. eigenvalues -- 0.54673 0.55003 0.55529 0.55713 0.56435 Alpha virt. eigenvalues -- 0.56879 0.57108 0.57706 0.58090 0.58705 Alpha virt. eigenvalues -- 0.59265 0.60142 0.60411 0.61028 0.61499 Alpha virt. eigenvalues -- 0.62282 0.62622 0.63533 0.64211 0.64392 Alpha virt. eigenvalues -- 0.65210 0.65463 0.66531 0.67152 0.67659 Alpha virt. eigenvalues -- 0.68733 0.69788 0.70175 0.71370 0.71641 Alpha virt. eigenvalues -- 0.72070 0.73517 0.73914 0.74082 0.74302 Alpha virt. eigenvalues -- 0.75268 0.76444 0.76586 0.78041 0.78924 Alpha virt. eigenvalues -- 0.79143 0.79657 0.79868 0.81211 0.81389 Alpha virt. eigenvalues -- 0.82146 0.82944 0.83757 0.84561 0.85306 Alpha virt. eigenvalues -- 0.85678 0.85893 0.86370 0.86806 0.87696 Alpha virt. eigenvalues -- 0.88772 0.89591 0.89694 0.90199 0.90422 Alpha virt. eigenvalues -- 0.91061 0.91537 0.92530 0.93090 0.94036 Alpha virt. eigenvalues -- 0.94361 0.94595 0.95113 0.95568 0.96249 Alpha virt. eigenvalues -- 0.96661 0.97162 0.98068 0.98681 0.99151 Alpha virt. eigenvalues -- 1.00180 1.00904 1.01476 1.01775 1.02028 Alpha virt. eigenvalues -- 1.02609 1.03580 1.04049 1.04393 1.05300 Alpha virt. eigenvalues -- 1.05425 1.06187 1.07011 1.07504 1.08464 Alpha virt. eigenvalues -- 1.08711 1.09398 1.09944 1.10504 1.10999 Alpha virt. eigenvalues -- 1.11616 1.12095 1.12799 1.14119 1.14351 Alpha virt. eigenvalues -- 1.14495 1.15903 1.16706 1.17696 1.18064 Alpha virt. eigenvalues -- 1.18791 1.19235 1.20429 1.20819 1.21774 Alpha virt. eigenvalues -- 1.22362 1.22800 1.23428 1.23910 1.24653 Alpha virt. eigenvalues -- 1.25609 1.26490 1.27085 1.28601 1.29672 Alpha virt. eigenvalues -- 1.30179 1.30222 1.30815 1.32195 1.32430 Alpha virt. eigenvalues -- 1.32930 1.34015 1.34582 1.35516 1.36455 Alpha virt. eigenvalues -- 1.36941 1.38093 1.38848 1.39579 1.40294 Alpha virt. eigenvalues -- 1.40461 1.41777 1.42037 1.42893 1.43486 Alpha virt. eigenvalues -- 1.43780 1.44224 1.45706 1.45846 1.46270 Alpha virt. eigenvalues -- 1.47446 1.48162 1.49309 1.50001 1.50328 Alpha virt. eigenvalues -- 1.51163 1.51818 1.52637 1.53360 1.53697 Alpha virt. eigenvalues -- 1.54868 1.55418 1.56540 1.57242 1.57426 Alpha virt. eigenvalues -- 1.58353 1.59775 1.59862 1.60578 1.60977 Alpha virt. eigenvalues -- 1.61513 1.62529 1.63112 1.63466 1.63862 Alpha virt. eigenvalues -- 1.63948 1.64286 1.65705 1.66343 1.67345 Alpha virt. eigenvalues -- 1.67757 1.68277 1.69718 1.70429 1.70887 Alpha virt. eigenvalues -- 1.71631 1.72520 1.73231 1.73603 1.74336 Alpha virt. eigenvalues -- 1.75030 1.75483 1.76214 1.76653 1.77757 Alpha virt. eigenvalues -- 1.78445 1.78934 1.80276 1.80896 1.81852 Alpha virt. eigenvalues -- 1.81895 1.83128 1.83687 1.85089 1.85404 Alpha virt. eigenvalues -- 1.86518 1.86912 1.87384 1.87917 1.88599 Alpha virt. eigenvalues -- 1.89391 1.90155 1.92214 1.93044 1.93302 Alpha virt. eigenvalues -- 1.94110 1.95117 1.95348 1.97369 1.98134 Alpha virt. eigenvalues -- 1.98980 2.00340 2.01653 2.02048 2.03032 Alpha virt. eigenvalues -- 2.03977 2.04953 2.05970 2.06861 2.07147 Alpha virt. eigenvalues -- 2.08461 2.09611 2.10488 2.11921 2.12665 Alpha virt. eigenvalues -- 2.13715 2.14541 2.15169 2.16581 2.18348 Alpha virt. eigenvalues -- 2.18708 2.19588 2.20988 2.21695 2.22932 Alpha virt. eigenvalues -- 2.23295 2.24579 2.26012 2.26153 2.28451 Alpha virt. eigenvalues -- 2.29240 2.30626 2.31317 2.32119 2.33470 Alpha virt. eigenvalues -- 2.34195 2.34879 2.35826 2.36782 2.38949 Alpha virt. eigenvalues -- 2.39921 2.41223 2.42337 2.43599 2.43736 Alpha virt. eigenvalues -- 2.44956 2.46412 2.48625 2.49837 2.51549 Alpha virt. eigenvalues -- 2.52360 2.53083 2.54799 2.58146 2.60798 Alpha virt. eigenvalues -- 2.61338 2.62412 2.63462 2.64986 2.66789 Alpha virt. eigenvalues -- 2.69910 2.70746 2.72440 2.77415 2.78119 Alpha virt. eigenvalues -- 2.79822 2.80123 2.80816 2.83077 2.87015 Alpha virt. eigenvalues -- 2.87841 2.89055 2.89717 2.92054 2.93280 Alpha virt. eigenvalues -- 2.95099 2.95914 2.97884 3.00733 3.01964 Alpha virt. eigenvalues -- 3.04127 3.06839 3.07188 3.08268 3.11331 Alpha virt. eigenvalues -- 3.12661 3.13927 3.19209 3.19396 3.20177 Alpha virt. eigenvalues -- 3.24440 3.26085 3.27467 3.28504 3.30936 Alpha virt. eigenvalues -- 3.31359 3.31869 3.32830 3.36287 3.37281 Alpha virt. eigenvalues -- 3.37674 3.39432 3.41394 3.43250 3.44558 Alpha virt. eigenvalues -- 3.45851 3.47156 3.47849 3.49185 3.50712 Alpha virt. eigenvalues -- 3.51633 3.52425 3.53547 3.55102 3.55706 Alpha virt. eigenvalues -- 3.56513 3.56795 3.57893 3.58973 3.59678 Alpha virt. eigenvalues -- 3.60900 3.63057 3.63898 3.64780 3.64855 Alpha virt. eigenvalues -- 3.65880 3.67531 3.68704 3.68783 3.69864 Alpha virt. eigenvalues -- 3.70432 3.72260 3.73117 3.75748 3.76821 Alpha virt. eigenvalues -- 3.77435 3.78319 3.78733 3.79650 3.81019 Alpha virt. eigenvalues -- 3.82634 3.82838 3.84521 3.86210 3.87328 Alpha virt. eigenvalues -- 3.88417 3.88827 3.90771 3.91483 3.92116 Alpha virt. eigenvalues -- 3.94014 3.94678 3.95821 3.96436 3.98219 Alpha virt. eigenvalues -- 3.99036 3.99952 4.01107 4.02985 4.04354 Alpha virt. eigenvalues -- 4.04983 4.06312 4.07229 4.07576 4.09577 Alpha virt. eigenvalues -- 4.10728 4.11201 4.13120 4.13741 4.15465 Alpha virt. eigenvalues -- 4.16119 4.16676 4.17856 4.18744 4.21302 Alpha virt. eigenvalues -- 4.22373 4.23916 4.25101 4.26262 4.27181 Alpha virt. eigenvalues -- 4.28176 4.29003 4.29847 4.30901 4.31510 Alpha virt. eigenvalues -- 4.34292 4.36104 4.36893 4.39782 4.40457 Alpha virt. eigenvalues -- 4.42846 4.43715 4.45363 4.46453 4.47987 Alpha virt. eigenvalues -- 4.49928 4.50087 4.52089 4.52883 4.54272 Alpha virt. eigenvalues -- 4.55831 4.57449 4.59157 4.59929 4.61236 Alpha virt. eigenvalues -- 4.62973 4.64408 4.66219 4.66922 4.67214 Alpha virt. eigenvalues -- 4.68480 4.69747 4.70871 4.72134 4.73817 Alpha virt. eigenvalues -- 4.76256 4.77597 4.78515 4.78752 4.80286 Alpha virt. eigenvalues -- 4.83108 4.85350 4.85935 4.87436 4.88662 Alpha virt. eigenvalues -- 4.89763 4.90970 4.92788 4.95369 4.96638 Alpha virt. eigenvalues -- 4.97935 4.98929 5.01854 5.03010 5.03356 Alpha virt. eigenvalues -- 5.04756 5.05270 5.08034 5.08639 5.09514 Alpha virt. eigenvalues -- 5.10962 5.12963 5.14436 5.15297 5.16959 Alpha virt. eigenvalues -- 5.17808 5.18108 5.19198 5.20360 5.22448 Alpha virt. eigenvalues -- 5.23904 5.27810 5.29259 5.29687 5.30430 Alpha virt. eigenvalues -- 5.31602 5.32822 5.35316 5.36624 5.36953 Alpha virt. eigenvalues -- 5.37333 5.39479 5.39991 5.43575 5.45387 Alpha virt. eigenvalues -- 5.46957 5.49053 5.51338 5.54843 5.56609 Alpha virt. eigenvalues -- 5.56841 5.57377 5.59621 5.61610 5.65008 Alpha virt. eigenvalues -- 5.67356 5.68041 5.74034 5.76819 5.79858 Alpha virt. eigenvalues -- 5.81864 5.83563 5.85174 5.87143 5.88996 Alpha virt. eigenvalues -- 5.90898 5.94331 5.96550 5.98895 6.00155 Alpha virt. eigenvalues -- 6.04750 6.05979 6.07263 6.11133 6.13620 Alpha virt. eigenvalues -- 6.15465 6.17584 6.29408 6.31487 6.41524 Alpha virt. eigenvalues -- 6.44023 6.47833 6.50485 6.52782 6.58749 Alpha virt. eigenvalues -- 6.60589 6.62874 6.65452 6.66672 6.68057 Alpha virt. eigenvalues -- 6.68390 6.71429 6.73480 6.74242 6.76279 Alpha virt. eigenvalues -- 6.79782 6.81136 6.90237 6.98331 6.99876 Alpha virt. eigenvalues -- 7.03898 7.06315 7.06764 7.07481 7.12928 Alpha virt. eigenvalues -- 7.15063 7.19389 7.20620 7.29955 7.35495 Alpha virt. eigenvalues -- 7.36030 7.40602 7.50107 7.54888 7.58570 Alpha virt. eigenvalues -- 7.67338 7.81933 7.95111 7.98482 8.07316 Alpha virt. eigenvalues -- 8.33928 8.42597 14.37626 14.69575 16.78298 Alpha virt. eigenvalues -- 17.31441 17.64072 18.09887 18.27641 18.61423 Alpha virt. eigenvalues -- 19.55719 Beta occ. eigenvalues -- -19.32349 -19.30019 -19.25491 -10.35783 -10.34990 Beta occ. eigenvalues -- -10.30786 -10.30390 -10.28060 -10.27860 -1.23887 Beta occ. eigenvalues -- -1.13459 -0.97761 -0.91919 -0.86678 -0.79873 Beta occ. eigenvalues -- -0.76641 -0.71900 -0.66624 -0.61682 -0.60734 Beta occ. eigenvalues -- -0.58361 -0.55519 -0.54628 -0.53058 -0.50316 Beta occ. eigenvalues -- -0.49438 -0.48463 -0.47471 -0.46029 -0.45869 Beta occ. eigenvalues -- -0.44557 -0.43251 -0.41735 -0.40054 -0.36649 Beta occ. eigenvalues -- -0.33849 Beta virt. eigenvalues -- -0.04468 0.02778 0.03580 0.03733 0.04083 Beta virt. eigenvalues -- 0.05326 0.05459 0.05626 0.05939 0.06587 Beta virt. eigenvalues -- 0.07832 0.07926 0.08169 0.08712 0.09876 Beta virt. eigenvalues -- 0.10557 0.11074 0.11156 0.11414 0.11765 Beta virt. eigenvalues -- 0.12592 0.13007 0.13549 0.13901 0.14106 Beta virt. eigenvalues -- 0.14679 0.14795 0.15052 0.15629 0.16010 Beta virt. eigenvalues -- 0.16690 0.16817 0.17044 0.17402 0.18296 Beta virt. eigenvalues -- 0.19094 0.19356 0.19505 0.20798 0.21845 Beta virt. eigenvalues -- 0.22440 0.22565 0.22710 0.23421 0.23752 Beta virt. eigenvalues -- 0.24454 0.24766 0.25282 0.25530 0.25927 Beta virt. eigenvalues -- 0.26687 0.27172 0.27838 0.28049 0.28685 Beta virt. eigenvalues -- 0.28922 0.29259 0.29551 0.29725 0.30376 Beta virt. eigenvalues -- 0.30758 0.31374 0.32275 0.32842 0.33013 Beta virt. eigenvalues -- 0.33333 0.33746 0.34430 0.34692 0.34983 Beta virt. eigenvalues -- 0.35958 0.36304 0.36612 0.37253 0.37588 Beta virt. eigenvalues -- 0.37844 0.38452 0.38716 0.39274 0.39973 Beta virt. eigenvalues -- 0.40575 0.41077 0.41333 0.41556 0.42211 Beta virt. eigenvalues -- 0.42484 0.43186 0.43579 0.43848 0.43998 Beta virt. eigenvalues -- 0.44669 0.45297 0.45594 0.46118 0.46146 Beta virt. eigenvalues -- 0.46908 0.47924 0.48590 0.48879 0.49537 Beta virt. eigenvalues -- 0.49850 0.50354 0.50613 0.51196 0.51260 Beta virt. eigenvalues -- 0.51676 0.52288 0.53234 0.53567 0.53865 Beta virt. eigenvalues -- 0.54218 0.54744 0.55107 0.55734 0.55811 Beta virt. eigenvalues -- 0.56563 0.57031 0.57206 0.57816 0.58175 Beta virt. eigenvalues -- 0.58804 0.59473 0.60227 0.60679 0.61244 Beta virt. eigenvalues -- 0.61657 0.62384 0.62743 0.63572 0.64285 Beta virt. eigenvalues -- 0.64589 0.65292 0.65548 0.66659 0.67262 Beta virt. eigenvalues -- 0.67828 0.68826 0.69839 0.70311 0.71439 Beta virt. eigenvalues -- 0.71714 0.72164 0.73624 0.73981 0.74175 Beta virt. eigenvalues -- 0.74413 0.75473 0.76536 0.76733 0.78184 Beta virt. eigenvalues -- 0.79006 0.79241 0.79729 0.79928 0.81277 Beta virt. eigenvalues -- 0.81496 0.82284 0.83002 0.83881 0.84661 Beta virt. eigenvalues -- 0.85353 0.85733 0.86003 0.86446 0.86876 Beta virt. eigenvalues -- 0.87814 0.88841 0.89698 0.89781 0.90268 Beta virt. eigenvalues -- 0.90554 0.91132 0.91644 0.92606 0.93195 Beta virt. eigenvalues -- 0.94190 0.94448 0.94666 0.95209 0.95620 Beta virt. eigenvalues -- 0.96424 0.96786 0.97382 0.98171 0.98786 Beta virt. eigenvalues -- 0.99310 1.00230 1.00953 1.01621 1.01936 Beta virt. eigenvalues -- 1.02112 1.02735 1.03655 1.04149 1.04577 Beta virt. eigenvalues -- 1.05398 1.05531 1.06251 1.07081 1.07576 Beta virt. eigenvalues -- 1.08538 1.08805 1.09599 1.10007 1.10655 Beta virt. eigenvalues -- 1.11053 1.11737 1.12140 1.12875 1.14174 Beta virt. eigenvalues -- 1.14533 1.14578 1.15980 1.16785 1.17750 Beta virt. eigenvalues -- 1.18127 1.18918 1.19329 1.20503 1.20973 Beta virt. eigenvalues -- 1.21857 1.22381 1.22811 1.23534 1.24010 Beta virt. eigenvalues -- 1.24729 1.25666 1.26539 1.27125 1.28645 Beta virt. eigenvalues -- 1.29769 1.30286 1.30364 1.30890 1.32339 Beta virt. eigenvalues -- 1.32504 1.32996 1.34166 1.34671 1.35627 Beta virt. eigenvalues -- 1.36567 1.37077 1.38167 1.38931 1.39640 Beta virt. eigenvalues -- 1.40317 1.40559 1.41824 1.42107 1.42974 Beta virt. eigenvalues -- 1.43584 1.43909 1.44357 1.45790 1.46006 Beta virt. eigenvalues -- 1.46336 1.47545 1.48241 1.49422 1.50096 Beta virt. eigenvalues -- 1.50412 1.51221 1.51886 1.52777 1.53439 Beta virt. eigenvalues -- 1.53829 1.54941 1.55526 1.56629 1.57409 Beta virt. eigenvalues -- 1.57578 1.58469 1.59871 1.59954 1.60631 Beta virt. eigenvalues -- 1.61109 1.61679 1.62652 1.63187 1.63582 Beta virt. eigenvalues -- 1.63946 1.64073 1.64330 1.65772 1.66558 Beta virt. eigenvalues -- 1.67600 1.67862 1.68433 1.69782 1.70544 Beta virt. eigenvalues -- 1.71111 1.71710 1.72750 1.73345 1.73711 Beta virt. eigenvalues -- 1.74530 1.75270 1.75588 1.76329 1.76777 Beta virt. eigenvalues -- 1.77991 1.78569 1.79129 1.80490 1.81119 Beta virt. eigenvalues -- 1.81964 1.82033 1.83333 1.83890 1.85231 Beta virt. eigenvalues -- 1.85585 1.86612 1.87117 1.87498 1.88185 Beta virt. eigenvalues -- 1.88778 1.89564 1.90255 1.92429 1.93167 Beta virt. eigenvalues -- 1.93380 1.94253 1.95311 1.95542 1.97500 Beta virt. eigenvalues -- 1.98367 1.99252 2.00444 2.01875 2.02164 Beta virt. eigenvalues -- 2.03208 2.04075 2.05064 2.06080 2.06958 Beta virt. eigenvalues -- 2.07366 2.08594 2.09767 2.10697 2.12130 Beta virt. eigenvalues -- 2.12847 2.13955 2.14713 2.15316 2.16700 Beta virt. eigenvalues -- 2.18562 2.18906 2.19839 2.21265 2.21815 Beta virt. eigenvalues -- 2.23148 2.23511 2.24805 2.26240 2.26316 Beta virt. eigenvalues -- 2.28698 2.29460 2.30758 2.31580 2.32286 Beta virt. eigenvalues -- 2.33869 2.34442 2.35050 2.36093 2.36969 Beta virt. eigenvalues -- 2.39317 2.40192 2.41416 2.42474 2.43828 Beta virt. eigenvalues -- 2.44003 2.45160 2.46672 2.48799 2.50026 Beta virt. eigenvalues -- 2.51844 2.52921 2.53389 2.55136 2.58457 Beta virt. eigenvalues -- 2.61127 2.61693 2.62702 2.63645 2.65153 Beta virt. eigenvalues -- 2.67053 2.70119 2.71003 2.72616 2.77626 Beta virt. eigenvalues -- 2.78488 2.80044 2.80400 2.81023 2.83273 Beta virt. eigenvalues -- 2.87244 2.88047 2.89281 2.90027 2.92289 Beta virt. eigenvalues -- 2.93615 2.95270 2.96284 2.98243 3.00878 Beta virt. eigenvalues -- 3.02279 3.04261 3.07025 3.07499 3.08607 Beta virt. eigenvalues -- 3.11658 3.13057 3.14264 3.19500 3.19629 Beta virt. eigenvalues -- 3.20551 3.24874 3.26372 3.27875 3.28811 Beta virt. eigenvalues -- 3.31144 3.31611 3.32009 3.33255 3.36577 Beta virt. eigenvalues -- 3.37622 3.37889 3.39782 3.41676 3.43587 Beta virt. eigenvalues -- 3.44908 3.46010 3.47380 3.48055 3.49337 Beta virt. eigenvalues -- 3.50931 3.51803 3.52555 3.53763 3.55247 Beta virt. eigenvalues -- 3.55941 3.56700 3.56917 3.58075 3.59490 Beta virt. eigenvalues -- 3.60339 3.61052 3.63233 3.64059 3.65016 Beta virt. eigenvalues -- 3.65144 3.66080 3.67818 3.68860 3.69018 Beta virt. eigenvalues -- 3.70205 3.70811 3.72638 3.73487 3.76010 Beta virt. eigenvalues -- 3.77165 3.77624 3.78751 3.78944 3.79849 Beta virt. eigenvalues -- 3.81273 3.82807 3.83145 3.84859 3.86457 Beta virt. eigenvalues -- 3.87539 3.88668 3.89094 3.91123 3.91677 Beta virt. eigenvalues -- 3.92555 3.94151 3.95005 3.96134 3.96643 Beta virt. eigenvalues -- 3.98350 3.99256 4.00259 4.01527 4.03237 Beta virt. eigenvalues -- 4.04822 4.05230 4.06491 4.07427 4.08185 Beta virt. eigenvalues -- 4.09808 4.10820 4.11564 4.13296 4.14009 Beta virt. eigenvalues -- 4.15742 4.16380 4.16963 4.18445 4.19251 Beta virt. eigenvalues -- 4.21719 4.22484 4.23997 4.25347 4.26538 Beta virt. eigenvalues -- 4.27472 4.28400 4.29301 4.30141 4.31117 Beta virt. eigenvalues -- 4.31820 4.34451 4.36348 4.37137 4.40117 Beta virt. eigenvalues -- 4.40723 4.43130 4.43891 4.45474 4.46666 Beta virt. eigenvalues -- 4.48261 4.50110 4.50314 4.52242 4.53085 Beta virt. eigenvalues -- 4.54538 4.56052 4.57691 4.59343 4.60046 Beta virt. eigenvalues -- 4.61376 4.63237 4.64463 4.66386 4.67040 Beta virt. eigenvalues -- 4.67412 4.68781 4.69869 4.70986 4.72415 Beta virt. eigenvalues -- 4.74235 4.76383 4.77939 4.78726 4.78889 Beta virt. eigenvalues -- 4.80562 4.83209 4.85554 4.86204 4.87575 Beta virt. eigenvalues -- 4.88880 4.89993 4.91408 4.92893 4.95554 Beta virt. eigenvalues -- 4.96780 4.98307 4.99092 5.02108 5.03245 Beta virt. eigenvalues -- 5.03554 5.04974 5.05502 5.08331 5.08908 Beta virt. eigenvalues -- 5.09745 5.11078 5.13158 5.14550 5.15462 Beta virt. eigenvalues -- 5.17213 5.17885 5.18390 5.19343 5.20658 Beta virt. eigenvalues -- 5.22557 5.24197 5.28038 5.29391 5.29956 Beta virt. eigenvalues -- 5.30631 5.31813 5.32968 5.35539 5.36808 Beta virt. eigenvalues -- 5.37100 5.37502 5.39570 5.40167 5.43775 Beta virt. eigenvalues -- 5.45482 5.47198 5.49313 5.51622 5.55029 Beta virt. eigenvalues -- 5.56797 5.57036 5.57562 5.59859 5.61754 Beta virt. eigenvalues -- 5.65392 5.67627 5.68400 5.74317 5.77057 Beta virt. eigenvalues -- 5.80863 5.82402 5.83968 5.85369 5.87497 Beta virt. eigenvalues -- 5.89267 5.91063 5.94456 5.96704 5.99069 Beta virt. eigenvalues -- 6.00357 6.04926 6.06206 6.07458 6.11337 Beta virt. eigenvalues -- 6.13817 6.15631 6.18014 6.30022 6.32077 Beta virt. eigenvalues -- 6.42576 6.44990 6.48119 6.50848 6.53048 Beta virt. eigenvalues -- 6.59078 6.60922 6.63055 6.66200 6.67222 Beta virt. eigenvalues -- 6.68232 6.68622 6.71838 6.73859 6.74599 Beta virt. eigenvalues -- 6.77461 6.79898 6.81674 6.92152 6.98924 Beta virt. eigenvalues -- 7.00741 7.05190 7.06426 7.07488 7.07698 Beta virt. eigenvalues -- 7.14250 7.15985 7.19757 7.21977 7.31059 Beta virt. eigenvalues -- 7.35569 7.37429 7.41989 7.51622 7.55087 Beta virt. eigenvalues -- 7.60338 7.67499 7.83393 7.95168 8.00259 Beta virt. eigenvalues -- 8.09339 8.33945 8.43126 14.38945 14.69891 Beta virt. eigenvalues -- 16.78347 17.31532 17.64249 18.09984 18.28031 Beta virt. eigenvalues -- 18.61539 19.56140 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.971138 0.419586 0.511174 0.457193 -0.830796 -0.095790 2 H 0.419586 0.364730 0.008520 -0.000671 -0.076273 -0.002154 3 H 0.511174 0.008520 0.407017 -0.002459 -0.087559 -0.042133 4 H 0.457193 -0.000671 -0.002459 0.396696 -0.060763 -0.003608 5 C -0.830796 -0.076273 -0.087559 -0.060763 6.170939 -0.129560 6 C -0.095790 -0.002154 -0.042133 -0.003608 -0.129560 6.992684 7 H -0.078193 -0.003478 -0.026309 -0.001389 -0.287123 0.301948 8 H 0.049158 0.005511 0.005828 0.000468 -0.102372 0.018790 9 C -0.024250 -0.004422 -0.007998 0.007503 0.254166 -0.385244 10 H -0.021592 -0.003569 -0.003216 0.001069 0.069136 -0.039258 11 H -0.004061 -0.006245 -0.001834 0.000933 0.001752 -0.029377 12 C -0.004058 0.006658 0.002696 -0.001545 -0.014054 0.128839 13 H -0.001921 0.000290 0.000664 -0.000152 0.014044 -0.015696 14 H 0.001869 0.000818 0.000010 -0.000039 -0.010294 0.015435 15 C -0.076140 -0.029576 0.004906 -0.021250 -0.144870 -0.043726 16 H 0.015005 -0.004260 0.001364 0.001393 -0.095724 -0.023386 17 H -0.025333 0.002283 -0.003084 -0.003211 0.026251 -0.038479 18 H -0.027507 -0.002542 -0.001950 -0.009637 -0.088367 -0.003647 19 O 0.037267 0.001243 0.032730 0.017866 -0.660024 0.104717 20 H -0.038435 -0.000334 -0.006809 -0.003690 0.013335 0.006685 21 O -0.000924 -0.001748 -0.000246 0.000208 -0.006433 0.053043 22 O -0.001050 0.000299 -0.000352 -0.000003 -0.003730 -0.182679 7 8 9 10 11 12 1 C -0.078193 0.049158 -0.024250 -0.021592 -0.004061 -0.004058 2 H -0.003478 0.005511 -0.004422 -0.003569 -0.006245 0.006658 3 H -0.026309 0.005828 -0.007998 -0.003216 -0.001834 0.002696 4 H -0.001389 0.000468 0.007503 0.001069 0.000933 -0.001545 5 C -0.287123 -0.102372 0.254166 0.069136 0.001752 -0.014054 6 C 0.301948 0.018790 -0.385244 -0.039258 -0.029377 0.128839 7 H 1.154980 -0.329469 -0.189281 0.015682 -0.044239 0.020567 8 H -0.329469 1.028682 0.105999 -0.062304 0.038443 -0.119945 9 C -0.189281 0.105999 6.015095 0.366708 0.512181 -0.163654 10 H 0.015682 -0.062304 0.366708 0.436239 -0.049028 0.031196 11 H -0.044239 0.038443 0.512181 -0.049028 0.498850 -0.151598 12 C 0.020567 -0.119945 -0.163654 0.031196 -0.151598 5.799025 13 H -0.006928 -0.015724 -0.023694 0.016032 -0.030314 0.449027 14 H -0.003871 0.020899 -0.036114 -0.032054 0.007702 0.373926 15 C 0.038106 -0.063734 -0.036274 0.015992 -0.001880 -0.007983 16 H 0.010227 -0.060803 0.011611 0.003025 0.000798 0.002112 17 H 0.015103 0.004429 -0.008897 -0.008043 -0.000950 -0.000993 18 H 0.002636 -0.008640 0.003182 0.001647 -0.000324 0.000550 19 O 0.017043 0.051575 -0.016983 -0.004950 0.001191 0.005293 20 H 0.027799 -0.044582 0.009525 0.001111 0.000042 -0.001815 21 O 0.031626 -0.094770 0.033428 0.001668 0.004166 -0.070136 22 O -0.065837 -0.003446 0.031723 -0.005934 0.012739 -0.032673 13 14 15 16 17 18 1 C -0.001921 0.001869 -0.076140 0.015005 -0.025333 -0.027507 2 H 0.000290 0.000818 -0.029576 -0.004260 0.002283 -0.002542 3 H 0.000664 0.000010 0.004906 0.001364 -0.003084 -0.001950 4 H -0.000152 -0.000039 -0.021250 0.001393 -0.003211 -0.009637 5 C 0.014044 -0.010294 -0.144870 -0.095724 0.026251 -0.088367 6 C -0.015696 0.015435 -0.043726 -0.023386 -0.038479 -0.003647 7 H -0.006928 -0.003871 0.038106 0.010227 0.015103 0.002636 8 H -0.015724 0.020899 -0.063734 -0.060803 0.004429 -0.008640 9 C -0.023694 -0.036114 -0.036274 0.011611 -0.008897 0.003182 10 H 0.016032 -0.032054 0.015992 0.003025 -0.008043 0.001647 11 H -0.030314 0.007702 -0.001880 0.000798 -0.000950 -0.000324 12 C 0.449027 0.373926 -0.007983 0.002112 -0.000993 0.000550 13 H 0.454948 -0.052678 0.001307 0.000096 -0.001559 0.000322 14 H -0.052678 0.434867 -0.003727 -0.000389 0.001308 -0.000472 15 C 0.001307 -0.003727 6.387076 0.422109 0.335568 0.504934 16 H 0.000096 -0.000389 0.422109 0.413281 -0.011123 0.007007 17 H -0.001559 0.001308 0.335568 -0.011123 0.404190 -0.021434 18 H 0.000322 -0.000472 0.504934 0.007007 -0.021434 0.447540 19 O -0.000491 0.000427 0.017968 0.013413 -0.005739 0.008154 20 H -0.000204 -0.000417 0.009351 0.009927 -0.003668 0.013905 21 O -0.017858 0.016559 0.013554 0.009952 0.002203 0.000362 22 O -0.016178 0.002332 -0.000144 0.004847 0.008284 0.000701 19 20 21 22 1 C 0.037267 -0.038435 -0.000924 -0.001050 2 H 0.001243 -0.000334 -0.001748 0.000299 3 H 0.032730 -0.006809 -0.000246 -0.000352 4 H 0.017866 -0.003690 0.000208 -0.000003 5 C -0.660024 0.013335 -0.006433 -0.003730 6 C 0.104717 0.006685 0.053043 -0.182679 7 H 0.017043 0.027799 0.031626 -0.065837 8 H 0.051575 -0.044582 -0.094770 -0.003446 9 C -0.016983 0.009525 0.033428 0.031723 10 H -0.004950 0.001111 0.001668 -0.005934 11 H 0.001191 0.000042 0.004166 0.012739 12 C 0.005293 -0.001815 -0.070136 -0.032673 13 H -0.000491 -0.000204 -0.017858 -0.016178 14 H 0.000427 -0.000417 0.016559 0.002332 15 C 0.017968 0.009351 0.013554 -0.000144 16 H 0.013413 0.009927 0.009952 0.004847 17 H -0.005739 -0.003668 0.002203 0.008284 18 H 0.008154 0.013905 0.000362 0.000701 19 O 9.179897 0.142470 -0.001041 0.009369 20 H 0.142470 0.716772 0.000045 0.001662 21 O -0.001041 0.000045 8.704606 -0.265886 22 O 0.009369 0.001662 -0.265886 9.024698 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.037815 0.001649 -0.000084 0.003632 -0.001546 0.008291 2 H 0.001649 0.000361 0.000489 0.000136 -0.001218 -0.000493 3 H -0.000084 0.000489 0.007125 -0.002523 -0.000483 -0.010734 4 H 0.003632 0.000136 -0.002523 0.006590 0.000875 0.002893 5 C -0.001546 -0.001218 -0.000483 0.000875 0.006379 -0.063468 6 C 0.008291 -0.000493 -0.010734 0.002893 -0.063468 0.884294 7 H -0.001158 0.000009 0.001407 -0.000923 0.003792 0.055228 8 H -0.002042 0.000037 -0.001107 0.000372 0.006887 -0.079783 9 C -0.001656 -0.000903 0.001062 -0.000531 0.017231 -0.100244 10 H 0.001110 0.000406 0.000115 -0.000143 0.001326 -0.007480 11 H -0.001043 -0.001088 -0.000101 0.000076 -0.000882 -0.009114 12 C 0.000320 0.000187 0.000051 -0.000029 -0.001808 0.038756 13 H -0.000017 0.000034 0.000057 -0.000030 0.000644 -0.009199 14 H 0.000057 0.000059 -0.000002 0.000004 0.000839 -0.002956 15 C -0.000407 -0.000028 0.000969 -0.000369 -0.006870 0.012523 16 H 0.000081 -0.000083 0.000410 -0.000411 -0.008571 0.014657 17 H -0.001431 -0.000187 -0.000183 0.000171 0.000483 -0.006455 18 H 0.000333 -0.000039 -0.000050 -0.000348 0.000689 0.001412 19 O -0.003651 -0.000240 0.000480 -0.000792 0.001866 -0.000846 20 H -0.000196 0.000137 -0.000184 -0.000003 -0.000381 -0.003071 21 O -0.000555 -0.000176 0.000011 -0.000024 -0.008167 0.040376 22 O 0.000944 0.000288 0.000102 0.000029 0.013608 -0.139915 7 8 9 10 11 12 1 C -0.001158 -0.002042 -0.001656 0.001110 -0.001043 0.000320 2 H 0.000009 0.000037 -0.000903 0.000406 -0.001088 0.000187 3 H 0.001407 -0.001107 0.001062 0.000115 -0.000101 0.000051 4 H -0.000923 0.000372 -0.000531 -0.000143 0.000076 -0.000029 5 C 0.003792 0.006887 0.017231 0.001326 -0.000882 -0.001808 6 C 0.055228 -0.079783 -0.100244 -0.007480 -0.009114 0.038756 7 H -0.067644 0.023951 0.004793 -0.002821 0.005628 -0.000389 8 H 0.023951 -0.100740 0.014552 0.005005 -0.005331 -0.011154 9 C 0.004793 0.014552 0.018713 0.002364 0.018821 -0.018289 10 H -0.002821 0.005005 0.002364 -0.004685 0.000292 -0.000813 11 H 0.005628 -0.005331 0.018821 0.000292 0.034780 -0.008852 12 C -0.000389 -0.011154 -0.018289 -0.000813 -0.008852 0.073290 13 H 0.000442 0.003374 0.004084 0.000207 -0.002765 -0.003714 14 H -0.000383 0.000385 0.000889 0.001680 -0.002861 -0.000075 15 C 0.000107 -0.003482 -0.001630 -0.001869 0.001192 0.000271 16 H -0.000124 0.000801 -0.002155 -0.000968 0.000414 0.001829 17 H -0.000658 0.002106 0.001250 0.000875 0.000006 -0.001470 18 H 0.000037 0.000019 -0.000191 0.000052 -0.000042 0.000200 19 O 0.001013 0.000168 0.000331 -0.000036 0.000128 -0.000049 20 H -0.001173 0.000588 0.000080 0.000058 0.000011 -0.000016 21 O 0.000863 -0.004073 -0.009962 -0.003290 0.002828 -0.014293 22 O -0.008986 -0.004565 0.028759 0.003382 -0.002401 -0.012769 13 14 15 16 17 18 1 C -0.000017 0.000057 -0.000407 0.000081 -0.001431 0.000333 2 H 0.000034 0.000059 -0.000028 -0.000083 -0.000187 -0.000039 3 H 0.000057 -0.000002 0.000969 0.000410 -0.000183 -0.000050 4 H -0.000030 0.000004 -0.000369 -0.000411 0.000171 -0.000348 5 C 0.000644 0.000839 -0.006870 -0.008571 0.000483 0.000689 6 C -0.009199 -0.002956 0.012523 0.014657 -0.006455 0.001412 7 H 0.000442 -0.000383 0.000107 -0.000124 -0.000658 0.000037 8 H 0.003374 0.000385 -0.003482 0.000801 0.002106 0.000019 9 C 0.004084 0.000889 -0.001630 -0.002155 0.001250 -0.000191 10 H 0.000207 0.001680 -0.001869 -0.000968 0.000875 0.000052 11 H -0.002765 -0.002861 0.001192 0.000414 0.000006 -0.000042 12 C -0.003714 -0.000075 0.000271 0.001829 -0.001470 0.000200 13 H 0.000374 0.002070 -0.000043 -0.000067 -0.000020 0.000038 14 H 0.002070 -0.002760 -0.000278 -0.000236 -0.000013 0.000006 15 C -0.000043 -0.000278 0.010839 0.004609 -0.001132 -0.002025 16 H -0.000067 -0.000236 0.004609 0.000908 -0.003220 0.001913 17 H -0.000020 -0.000013 -0.001132 -0.003220 0.006865 -0.001188 18 H 0.000038 0.000006 -0.002025 0.001913 -0.001188 -0.000287 19 O 0.000010 -0.000025 0.001296 0.000844 0.000347 -0.000158 20 H -0.000039 0.000006 -0.001003 -0.001120 0.000217 -0.000069 21 O -0.001855 0.000172 0.002312 0.001891 -0.000792 0.000217 22 O 0.005043 0.001112 -0.005009 -0.006094 0.001637 -0.000563 19 20 21 22 1 C -0.003651 -0.000196 -0.000555 0.000944 2 H -0.000240 0.000137 -0.000176 0.000288 3 H 0.000480 -0.000184 0.000011 0.000102 4 H -0.000792 -0.000003 -0.000024 0.000029 5 C 0.001866 -0.000381 -0.008167 0.013608 6 C -0.000846 -0.003071 0.040376 -0.139915 7 H 0.001013 -0.001173 0.000863 -0.008986 8 H 0.000168 0.000588 -0.004073 -0.004565 9 C 0.000331 0.000080 -0.009962 0.028759 10 H -0.000036 0.000058 -0.003290 0.003382 11 H 0.000128 0.000011 0.002828 -0.002401 12 C -0.000049 -0.000016 -0.014293 -0.012769 13 H 0.000010 -0.000039 -0.001855 0.005043 14 H -0.000025 0.000006 0.000172 0.001112 15 C 0.001296 -0.001003 0.002312 -0.005009 16 H 0.000844 -0.001120 0.001891 -0.006094 17 H 0.000347 0.000217 -0.000792 0.001637 18 H -0.000158 -0.000069 0.000217 -0.000563 19 O 0.000525 -0.000378 0.000220 -0.000507 20 H -0.000378 0.002416 -0.000508 0.002064 21 O 0.000220 -0.000508 0.104251 -0.040706 22 O -0.000507 0.002064 -0.040706 0.555916 Mulliken charges and spin densities: 1 2 1 C -1.232339 0.040446 2 H 0.325336 -0.000665 3 H 0.209042 -0.003173 4 H 0.225086 0.008652 5 C 2.048318 -0.038775 6 C -0.587406 0.624672 7 H 0.400399 0.013011 8 H 0.576008 -0.154034 9 C -0.454310 -0.022630 10 H 0.270444 -0.005232 11 H 0.241051 0.029693 12 C -0.251433 0.041185 13 H 0.246666 -0.001369 14 H 0.263903 -0.002311 15 C -1.321567 0.009971 16 H 0.269519 0.005307 17 H 0.332892 -0.002793 18 H 0.173579 -0.000045 19 O -0.951395 0.000545 20 H 0.147323 -0.002563 21 O -0.412377 0.068739 22 O -0.518740 0.391368 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.472875 0.045259 5 C 2.048318 -0.038775 6 C -0.187007 0.637683 9 C 0.057186 0.001831 12 C 0.259135 0.037505 15 C -0.545577 0.012441 19 O -0.804071 -0.002018 21 O -0.412377 0.068739 22 O 0.057267 0.237334 APT charges: 1 1 C -0.012870 2 H 0.004683 3 H 0.001800 4 H -0.020138 5 C 0.456393 6 C 0.244362 7 H -0.041890 8 H -0.177378 9 C -0.092211 10 H -0.004874 11 H 0.018419 12 C 0.437795 13 H -0.032366 14 H -0.000031 15 C -0.040659 16 H 0.005081 17 H 0.002795 18 H 0.000825 19 O -0.628218 20 H 0.246962 21 O -0.402893 22 O 0.034414 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.026525 5 C 0.456393 6 C 0.202472 9 C -0.078666 12 C 0.405398 15 C -0.031959 19 O -0.381256 21 O -0.402893 22 O -0.142964 Electronic spatial extent (au): = 1383.8570 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0832 Y= 2.8377 Z= 0.3438 Tot= 2.8596 Quadrupole moment (field-independent basis, Debye-Ang): XX= -62.3440 YY= -54.3774 ZZ= -56.5567 XY= 4.8379 XZ= -3.2775 YZ= -0.3794 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5846 YY= 3.3820 ZZ= 1.2027 XY= 4.8379 XZ= -3.2775 YZ= -0.3794 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 16.7737 YYY= -12.4331 ZZZ= -2.8046 XYY= -0.5331 XXY= 17.1160 XXZ= 5.2517 XZZ= 4.0159 YZZ= -0.0863 YYZ= -1.9971 XYZ= 2.4303 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1148.5680 YYYY= -374.1301 ZZZZ= -250.4927 XXXY= 12.6503 XXXZ= -16.2523 YYYX= 19.2764 YYYZ= 10.0156 ZZZX= 4.7920 ZZZY= 2.9471 XXYY= -259.8128 XXZZ= -234.9180 YYZZ= -103.0886 XXYZ= -4.7585 YYXZ= 7.4996 ZZXY= 1.1610 N-N= 5.086760271632D+02 E-N=-2.097518663270D+03 KE= 4.592858103667D+02 Exact polarizability: 113.861 -4.000 90.650 2.169 0.023 80.410 Approx polarizability: 106.799 -4.357 102.411 5.740 2.228 92.397 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.02553 28.69679 10.23973 9.57222 2 H(1) -0.00037 -1.66524 -0.59420 -0.55546 3 H(1) -0.00021 -0.94076 -0.33569 -0.31380 4 H(1) 0.00346 15.45475 5.51464 5.15515 5 C(13) -0.01124 -12.63831 -4.50966 -4.21569 6 C(13) 0.06745 75.82845 27.05747 25.29365 7 H(1) -0.00325 -14.50828 -5.17691 -4.83944 8 H(1) -0.02198 -98.24111 -35.05487 -32.76971 9 C(13) -0.00246 -2.76063 -0.98506 -0.92085 10 H(1) 0.00021 0.94269 0.33637 0.31445 11 H(1) 0.01530 68.39444 24.40483 22.81393 12 C(13) 0.00414 4.65431 1.66077 1.55251 13 H(1) 0.00019 0.83660 0.29852 0.27906 14 H(1) -0.00026 -1.17263 -0.41842 -0.39115 15 C(13) 0.00699 7.85273 2.80205 2.61939 16 H(1) -0.00025 -1.12702 -0.40215 -0.37593 17 H(1) -0.00012 -0.54608 -0.19486 -0.18215 18 H(1) -0.00014 -0.61527 -0.21954 -0.20523 19 O(17) 0.00338 -2.05096 -0.73183 -0.68413 20 H(1) -0.00001 -0.02491 -0.00889 -0.00831 21 O(17) 0.01974 -11.96375 -4.26897 -3.99068 22 O(17) 0.03946 -23.91775 -8.53445 -7.97810 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.018735 0.002043 -0.020779 2 Atom 0.000336 0.002412 -0.002748 3 Atom 0.004172 -0.002330 -0.001842 4 Atom 0.004437 -0.001533 -0.002904 5 Atom 0.029018 -0.014956 -0.014062 6 Atom -0.032272 0.364626 -0.332353 7 Atom -0.029611 -0.015759 0.045370 8 Atom 0.080549 0.026859 -0.107408 9 Atom -0.004667 0.025178 -0.020511 10 Atom -0.005349 0.002468 0.002880 11 Atom -0.005192 0.008423 -0.003231 12 Atom 0.034125 -0.000626 -0.033499 13 Atom 0.002549 0.000200 -0.002749 14 Atom 0.001078 0.002839 -0.003917 15 Atom -0.003559 -0.008002 0.011561 16 Atom -0.001180 -0.002162 0.003342 17 Atom -0.001917 -0.003708 0.005625 18 Atom 0.001210 -0.001986 0.000776 19 Atom 0.010995 -0.002911 -0.008084 20 Atom 0.003735 0.002411 -0.006146 21 Atom 0.404124 -0.161023 -0.243101 22 Atom 1.116845 -0.223894 -0.892951 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.032582 -0.009916 0.007678 2 Atom -0.003573 -0.002756 0.004895 3 Atom -0.005473 0.002742 -0.003315 4 Atom 0.000343 -0.003322 -0.000789 5 Atom -0.004236 -0.006074 -0.001205 6 Atom -0.470208 0.055966 -0.083068 7 Atom -0.019058 0.006114 -0.003060 8 Atom -0.157662 0.035700 -0.022674 9 Atom -0.018181 0.002939 0.004640 10 Atom -0.000170 0.001631 0.007592 11 Atom 0.004465 -0.000427 -0.001628 12 Atom -0.030580 0.013055 -0.004001 13 Atom 0.004812 -0.004218 -0.003901 14 Atom 0.004963 0.003882 0.003768 15 Atom 0.001673 -0.008282 -0.005035 16 Atom 0.001275 -0.004838 -0.005783 17 Atom -0.000767 -0.003263 0.000974 18 Atom 0.001039 -0.003283 -0.001567 19 Atom 0.008947 0.006470 0.005130 20 Atom 0.007225 0.000700 0.000678 21 Atom -0.181826 -0.063822 -0.014359 22 Atom -1.181248 0.040489 -0.019730 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0232 -3.119 -1.113 -1.041 0.6254 0.7726 0.1093 1 C(13) Bbb -0.0231 -3.102 -1.107 -1.035 0.0760 -0.1997 0.9769 Bcc 0.0464 6.222 2.220 2.075 0.7766 -0.6027 -0.1836 Baa -0.0058 -3.075 -1.097 -1.026 0.1188 -0.4713 0.8739 2 H(1) Bbb -0.0022 -1.191 -0.425 -0.397 0.8543 0.4970 0.1520 Bcc 0.0080 4.266 1.522 1.423 -0.5060 0.7286 0.4617 Baa -0.0062 -3.300 -1.177 -1.101 0.3288 0.8393 0.4330 3 H(1) Bbb -0.0026 -1.410 -0.503 -0.470 -0.5141 -0.2255 0.8275 Bcc 0.0088 4.710 1.681 1.571 0.7922 -0.4947 0.3573 Baa -0.0043 -2.306 -0.823 -0.769 0.3387 0.2174 0.9154 4 H(1) Bbb -0.0014 -0.772 -0.275 -0.257 -0.1548 0.9726 -0.1737 Bcc 0.0058 3.077 1.098 1.026 0.9281 0.0829 -0.3631 Baa -0.0169 -2.266 -0.809 -0.756 0.1546 0.7442 0.6498 5 C(13) Bbb -0.0133 -1.789 -0.638 -0.597 0.0411 -0.6620 0.7484 Bcc 0.0302 4.055 1.447 1.353 0.9871 -0.0890 -0.1330 Baa -0.3444 -46.218 -16.492 -15.417 0.8099 0.5014 -0.3045 6 C(13) Bbb -0.3420 -45.889 -16.374 -15.307 0.2034 0.2468 0.9475 Bcc 0.6864 92.107 32.866 30.724 -0.5502 0.8293 -0.0978 Baa -0.0431 -22.987 -8.202 -7.668 0.8216 0.5689 -0.0371 7 H(1) Bbb -0.0031 -1.680 -0.600 -0.560 -0.5613 0.8186 0.1223 Bcc 0.0462 24.667 8.802 8.228 0.1000 -0.0797 0.9918 Baa -0.1160 -61.916 -22.093 -20.653 -0.4055 -0.3110 0.8596 8 H(1) Bbb -0.1030 -54.940 -19.604 -18.326 0.5089 0.7044 0.4949 Bcc 0.2190 116.857 41.697 38.979 0.7594 -0.6381 0.1274 Baa -0.0229 -3.073 -1.096 -1.025 -0.3720 -0.2275 0.8999 9 C(13) Bbb -0.0110 -1.481 -0.528 -0.494 0.8267 0.3596 0.4326 Bcc 0.0339 4.554 1.625 1.519 -0.4221 0.9049 0.0543 Baa -0.0065 -3.442 -1.228 -1.148 0.7713 0.4210 -0.4773 10 H(1) Bbb -0.0039 -2.075 -0.740 -0.692 0.6329 -0.5866 0.5054 Bcc 0.0103 5.517 1.969 1.840 0.0672 0.6919 0.7189 Baa -0.0065 -3.482 -1.243 -1.162 0.9575 -0.2880 -0.0181 11 H(1) Bbb -0.0034 -1.838 -0.656 -0.613 0.0536 0.1159 0.9918 Bcc 0.0100 5.320 1.898 1.775 0.2835 0.9506 -0.1264 Baa -0.0361 -4.838 -1.726 -1.614 -0.2136 -0.0743 0.9741 12 C(13) Bbb -0.0179 -2.401 -0.857 -0.801 0.4677 0.8676 0.1688 Bcc 0.0539 7.239 2.583 2.415 0.8577 -0.4917 0.1505 Baa -0.0056 -2.990 -1.067 -0.997 0.2086 0.4206 0.8830 13 H(1) Bbb -0.0035 -1.865 -0.666 -0.622 -0.6850 0.7072 -0.1750 Bcc 0.0091 4.855 1.732 1.619 0.6980 0.5684 -0.4356 Baa -0.0062 -3.312 -1.182 -1.105 -0.3634 -0.1813 0.9138 14 H(1) Bbb -0.0030 -1.601 -0.571 -0.534 0.7065 -0.6930 0.1434 Bcc 0.0092 4.913 1.753 1.639 0.6073 0.6978 0.3799 Baa -0.0093 -1.243 -0.444 -0.415 0.1300 0.9507 0.2815 15 C(13) Bbb -0.0071 -0.952 -0.340 -0.318 0.9115 -0.2264 0.3435 Bcc 0.0164 2.195 0.783 0.732 -0.3903 -0.2120 0.8960 Baa -0.0064 -3.441 -1.228 -1.148 0.3844 0.6991 0.6029 16 H(1) Bbb -0.0028 -1.477 -0.527 -0.493 0.8212 -0.5573 0.1227 Bcc 0.0092 4.917 1.755 1.640 -0.4218 -0.4479 0.7883 Baa -0.0040 -2.135 -0.762 -0.712 0.4071 0.9123 0.0456 17 H(1) Bbb -0.0030 -1.584 -0.565 -0.528 0.8433 -0.3946 0.3649 Bcc 0.0070 3.720 1.327 1.241 -0.3509 0.1100 0.9299 Baa -0.0028 -1.504 -0.537 -0.502 0.2870 0.7541 0.5908 18 H(1) Bbb -0.0020 -1.047 -0.373 -0.349 0.6608 -0.6023 0.4478 Bcc 0.0048 2.550 0.910 0.851 0.6935 0.2619 -0.6712 Baa -0.0113 0.818 0.292 0.273 -0.0690 -0.4659 0.8821 19 O(17) Bbb -0.0066 0.477 0.170 0.159 -0.5253 0.7687 0.3649 Bcc 0.0179 -1.295 -0.462 -0.432 0.8481 0.4382 0.2978 Baa -0.0062 -3.310 -1.181 -1.104 -0.0338 -0.0503 0.9982 20 H(1) Bbb -0.0042 -2.231 -0.796 -0.744 -0.6747 0.7379 0.0143 Bcc 0.0104 5.541 1.977 1.848 0.7373 0.6730 0.0588 Baa -0.2669 19.311 6.891 6.442 0.2105 0.4773 0.8532 21 O(17) Bbb -0.1953 14.134 5.043 4.715 0.1980 0.8338 -0.5153 Bcc 0.4622 -33.446 -11.934 -11.156 0.9573 -0.2774 -0.0810 Baa -0.9123 66.016 23.556 22.020 0.4979 0.8493 -0.1756 22 O(17) Bbb -0.8931 64.625 23.060 21.556 0.0742 0.1600 0.9843 Bcc 1.8054 -130.640 -46.616 -43.577 0.8641 -0.5031 0.0166 --------------------------------------------------------------------------------- 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 ----1816.9159 -2.5088 -0.8990 -0.0010 -0.0006 -0.0001 Low frequencies --- 7.8103 61.0176 62.4701 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 37.8669903 17.6699082 35.2275906 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 -- -1816.9159 60.9789 62.4645 Red. masses -- 1.1075 3.6579 3.5690 Frc consts -- 2.1540 0.0080 0.0082 IR Inten -- 816.0531 2.9360 2.6899 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.11 -0.08 -0.10 0.03 -0.03 0.12 2 1 0.00 0.00 0.00 -0.19 0.03 -0.20 0.07 -0.04 0.12 3 1 0.00 0.00 0.00 -0.16 -0.21 -0.13 -0.08 0.02 0.16 4 1 0.00 -0.01 0.00 -0.07 -0.13 -0.05 0.09 -0.07 0.21 5 6 0.01 -0.01 0.00 0.03 0.03 0.01 0.06 -0.01 -0.02 6 6 -0.04 0.06 0.00 -0.01 0.13 0.00 -0.01 0.04 -0.13 7 1 0.06 -0.10 -0.02 -0.05 0.23 0.01 -0.09 0.03 -0.13 8 1 0.78 -0.59 0.13 -0.05 0.10 -0.14 -0.01 0.05 -0.13 9 6 0.00 -0.01 0.00 0.04 0.04 0.07 0.00 0.07 -0.18 10 1 0.00 -0.01 0.00 0.02 0.02 0.07 -0.12 0.25 -0.25 11 1 -0.02 -0.01 -0.02 0.13 0.06 0.11 0.14 -0.01 -0.33 12 6 0.00 0.00 0.00 0.01 -0.06 0.10 -0.03 -0.02 0.08 13 1 0.01 0.01 0.00 0.06 0.03 0.12 0.14 -0.09 0.15 14 1 -0.01 0.01 0.00 0.01 -0.16 0.20 -0.09 -0.04 0.17 15 6 0.00 0.00 0.00 0.05 0.17 0.05 0.22 -0.06 -0.07 16 1 0.00 0.00 0.01 0.23 0.31 0.15 0.20 -0.08 -0.18 17 1 0.00 0.00 0.00 -0.17 0.29 0.04 0.33 -0.10 -0.09 18 1 0.00 0.00 0.00 0.09 -0.01 0.01 0.26 -0.05 0.04 19 8 0.00 0.00 0.00 0.16 -0.10 0.07 0.01 0.01 0.00 20 1 -0.01 -0.01 0.00 0.26 -0.03 0.15 0.00 0.01 -0.05 21 8 0.01 0.02 0.02 -0.09 -0.12 -0.03 -0.20 -0.01 0.13 22 8 -0.04 0.00 -0.02 -0.09 0.01 -0.17 -0.07 0.00 0.04 4 5 6 A A A Frequencies -- 143.8282 216.1927 259.6324 Red. masses -- 3.8839 1.1076 1.0944 Frc consts -- 0.0473 0.0305 0.0435 IR Inten -- 1.6653 0.9772 4.8756 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.07 -0.06 0.01 0.02 0.01 0.01 0.01 0.02 2 1 0.21 0.07 -0.14 0.22 0.15 -0.35 -0.15 -0.14 0.35 3 1 0.12 0.01 -0.08 -0.31 -0.25 -0.02 0.26 0.28 0.06 4 1 0.09 0.20 -0.02 0.15 0.16 0.40 -0.10 -0.12 -0.30 5 6 -0.01 -0.03 0.00 0.00 0.00 -0.02 0.00 0.00 -0.01 6 6 0.00 -0.13 -0.04 0.00 -0.01 -0.02 -0.01 -0.03 -0.03 7 1 -0.02 -0.16 -0.04 0.02 0.01 -0.02 0.00 -0.03 -0.03 8 1 0.09 -0.10 -0.09 0.01 -0.01 -0.01 0.02 -0.02 -0.01 9 6 -0.07 -0.06 -0.05 -0.02 -0.03 0.03 -0.02 -0.03 -0.01 10 1 -0.21 0.04 -0.11 -0.02 -0.10 0.04 -0.03 -0.05 -0.01 11 1 -0.05 -0.11 -0.14 -0.04 0.01 0.09 -0.03 -0.02 0.00 12 6 -0.04 0.04 0.20 -0.01 0.01 0.00 -0.01 0.00 0.00 13 1 0.18 0.21 0.28 -0.03 0.01 -0.01 0.00 0.00 0.01 14 1 -0.22 0.01 0.41 -0.01 0.02 -0.01 -0.03 0.01 0.01 15 6 -0.02 0.05 0.03 0.03 0.00 -0.03 0.03 0.03 0.00 16 1 -0.12 -0.03 0.07 0.31 0.22 0.01 0.34 0.29 0.08 17 1 0.09 0.04 -0.02 -0.30 0.10 0.05 -0.36 0.18 0.07 18 1 -0.05 0.18 0.08 0.10 -0.33 -0.14 0.09 -0.33 -0.14 19 8 -0.14 -0.02 0.10 -0.04 0.02 -0.01 -0.03 0.01 0.01 20 1 -0.20 -0.06 0.12 -0.11 -0.03 0.08 0.08 0.07 -0.19 21 8 -0.03 -0.03 0.03 0.02 0.01 0.01 0.00 0.00 0.01 22 8 0.19 0.07 -0.21 0.01 -0.01 0.02 0.02 -0.01 0.00 7 8 9 A A A Frequencies -- 272.0414 285.3360 319.3668 Red. masses -- 2.8573 2.5900 1.0673 Frc consts -- 0.1246 0.1242 0.0641 IR Inten -- 1.0254 3.0055 85.9566 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 0.08 -0.10 0.10 0.02 0.06 0.03 0.01 0.00 2 1 0.30 -0.01 -0.03 0.21 0.01 0.00 0.11 0.05 -0.12 3 1 0.45 0.13 -0.12 0.06 -0.01 0.06 -0.07 -0.09 -0.01 4 1 0.11 0.25 -0.25 0.10 0.13 0.14 0.07 0.08 0.13 5 6 0.07 -0.04 0.00 0.03 -0.03 0.07 0.01 -0.01 0.01 6 6 0.01 0.01 0.00 0.01 -0.01 0.06 -0.01 -0.02 0.00 7 1 0.00 0.11 0.01 -0.08 -0.09 0.06 -0.02 0.00 0.00 8 1 -0.04 0.02 -0.07 -0.01 -0.02 -0.01 0.01 -0.02 0.00 9 6 -0.10 0.01 0.12 0.04 0.07 -0.12 -0.03 -0.01 0.01 10 1 -0.05 -0.19 0.17 0.03 0.25 -0.15 -0.02 -0.03 0.01 11 1 -0.20 0.10 0.28 0.07 -0.03 -0.30 -0.04 -0.01 0.02 12 6 -0.11 0.04 -0.05 0.02 0.00 -0.04 -0.03 0.00 -0.01 13 1 -0.23 0.03 -0.09 0.06 -0.07 -0.01 -0.04 -0.01 -0.01 14 1 -0.03 0.02 -0.11 0.02 -0.01 -0.03 -0.02 0.01 -0.02 15 6 0.07 -0.05 0.00 -0.20 -0.07 0.09 -0.01 0.02 0.03 16 1 0.05 -0.07 -0.03 -0.06 0.04 0.24 -0.07 -0.03 0.05 17 1 0.09 -0.09 0.02 -0.51 -0.02 0.21 0.04 0.02 0.01 18 1 0.06 -0.04 -0.01 -0.26 -0.25 -0.19 -0.03 0.09 0.03 19 8 0.05 -0.06 0.05 0.13 -0.01 -0.05 0.01 -0.01 0.01 20 1 -0.04 -0.11 0.21 0.05 -0.05 0.13 0.50 0.28 -0.76 21 8 -0.10 0.04 -0.03 -0.09 0.01 0.01 -0.02 0.00 0.00 22 8 -0.11 -0.02 0.01 0.00 0.02 -0.06 0.01 -0.01 0.00 10 11 12 A A A Frequencies -- 363.5751 390.5537 414.4762 Red. masses -- 2.5220 3.2561 3.1422 Frc consts -- 0.1964 0.2926 0.3180 IR Inten -- 10.0243 4.0248 10.7615 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.17 -0.06 -0.04 -0.04 0.03 0.02 0.08 2 1 0.12 -0.11 0.25 -0.17 0.05 -0.08 0.16 -0.10 0.17 3 1 -0.16 0.19 0.26 -0.04 -0.13 -0.08 -0.07 0.22 0.16 4 1 0.10 -0.07 0.29 -0.05 -0.12 -0.08 0.06 0.03 0.16 5 6 0.02 -0.01 -0.07 0.01 0.02 0.03 -0.01 -0.01 -0.10 6 6 0.01 -0.06 -0.05 0.04 -0.01 0.06 -0.01 0.10 -0.16 7 1 0.06 -0.06 -0.06 0.03 0.07 0.06 -0.04 0.29 -0.14 8 1 0.03 -0.08 -0.04 0.11 -0.10 -0.10 0.06 0.12 -0.17 9 6 -0.08 -0.07 0.04 0.04 -0.02 0.07 0.10 -0.04 0.02 10 1 -0.09 -0.19 0.06 0.20 -0.17 0.14 0.15 -0.31 0.09 11 1 -0.14 -0.01 0.14 -0.07 0.05 0.19 0.08 0.11 0.28 12 6 -0.09 0.00 -0.01 0.00 -0.07 -0.15 0.11 -0.02 -0.03 13 1 -0.12 0.01 -0.03 -0.22 -0.45 -0.22 0.11 -0.13 -0.03 14 1 -0.08 0.02 -0.04 0.21 0.02 -0.46 0.13 0.02 -0.09 15 6 -0.02 0.18 0.00 0.03 -0.01 0.02 -0.13 0.00 -0.10 16 1 -0.13 0.10 0.19 0.04 -0.01 -0.02 -0.22 -0.07 -0.04 17 1 0.07 0.27 -0.17 0.06 -0.02 0.02 -0.16 -0.06 -0.01 18 1 -0.06 0.42 0.08 0.05 -0.01 0.05 -0.22 0.07 -0.27 19 8 0.11 -0.02 -0.12 -0.03 0.08 0.00 -0.07 -0.17 0.14 20 1 -0.06 -0.11 0.23 -0.12 0.02 0.02 0.13 -0.04 0.01 21 8 -0.03 0.00 0.00 -0.21 0.05 0.14 -0.01 0.03 0.07 22 8 0.05 -0.05 0.00 0.19 0.02 -0.09 0.00 0.09 0.01 13 14 15 A A A Frequencies -- 457.9680 493.5310 516.3195 Red. masses -- 3.1710 2.7064 3.4252 Frc consts -- 0.3918 0.3884 0.5380 IR Inten -- 5.7408 2.6231 5.4900 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.17 0.00 0.01 -0.12 -0.01 0.03 -0.02 0.02 2 1 -0.13 0.19 0.00 -0.26 0.03 -0.03 0.11 -0.09 0.07 3 1 -0.13 0.18 0.01 -0.09 -0.24 -0.03 -0.04 0.09 0.07 4 1 -0.10 0.15 0.01 0.08 -0.42 -0.03 0.06 -0.01 0.09 5 6 -0.04 0.17 0.01 0.17 0.04 0.01 -0.01 -0.04 -0.07 6 6 -0.04 -0.01 -0.03 0.10 0.01 -0.14 0.07 0.11 0.09 7 1 -0.02 -0.09 -0.04 0.02 0.09 -0.12 0.19 0.15 0.08 8 1 0.04 -0.07 0.01 0.09 -0.03 -0.17 0.11 0.01 -0.03 9 6 -0.09 -0.04 -0.03 -0.03 0.01 -0.01 -0.03 0.27 0.07 10 1 -0.15 -0.03 -0.05 -0.11 -0.20 0.01 -0.08 0.61 -0.01 11 1 -0.04 -0.04 -0.04 -0.08 0.11 0.16 0.18 0.10 -0.24 12 6 -0.10 -0.03 0.00 -0.04 0.07 0.01 -0.09 -0.02 0.01 13 1 -0.12 -0.03 -0.01 0.05 0.21 0.04 -0.31 -0.05 -0.07 14 1 -0.11 0.01 -0.03 -0.09 -0.01 0.15 0.13 -0.09 -0.13 15 6 -0.01 -0.08 -0.10 -0.07 -0.02 0.03 -0.03 0.03 -0.09 16 1 -0.04 -0.12 -0.40 -0.20 -0.13 0.14 0.00 0.06 -0.03 17 1 0.04 -0.33 0.16 -0.16 -0.13 0.21 -0.07 0.09 -0.13 18 1 -0.01 -0.22 -0.20 -0.23 0.07 -0.27 -0.03 0.02 -0.09 19 8 0.17 -0.01 0.11 -0.02 0.14 0.10 -0.10 -0.09 0.04 20 1 0.36 0.12 0.28 -0.13 0.06 0.00 -0.04 -0.05 -0.09 21 8 0.03 -0.03 0.01 -0.03 0.02 -0.06 0.02 -0.05 -0.03 22 8 0.11 -0.08 0.01 0.01 -0.12 0.04 0.12 -0.17 0.00 16 17 18 A A A Frequencies -- 548.4248 607.5161 767.6195 Red. masses -- 2.6681 2.5862 2.6184 Frc consts -- 0.4728 0.5624 0.9090 IR Inten -- 4.4476 5.4321 0.4821 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.02 0.02 -0.05 0.07 0.00 -0.10 0.12 -0.01 2 1 -0.05 0.00 0.07 0.06 0.03 -0.02 -0.09 0.11 0.00 3 1 -0.16 0.10 0.07 0.04 0.08 -0.02 -0.12 0.17 0.01 4 1 0.02 -0.08 0.10 -0.11 0.24 -0.03 -0.10 0.15 0.01 5 6 0.00 0.05 -0.06 -0.10 -0.03 0.04 0.01 0.00 -0.03 6 6 0.15 -0.15 0.13 -0.04 0.04 -0.01 0.13 0.00 -0.15 7 1 0.49 -0.47 0.06 -0.26 0.27 0.03 0.42 -0.35 -0.21 8 1 -0.12 -0.20 0.29 0.11 -0.07 -0.24 -0.03 0.01 0.12 9 6 0.07 0.00 0.04 0.07 0.01 -0.02 0.00 0.11 -0.01 10 1 0.11 0.00 0.05 0.19 -0.20 0.06 -0.15 -0.16 0.01 11 1 -0.15 -0.03 -0.01 -0.09 0.11 0.17 0.03 0.24 0.22 12 6 0.06 0.09 -0.01 0.10 0.10 -0.01 -0.01 0.00 0.02 13 1 0.17 0.18 0.03 0.40 0.32 0.10 -0.14 -0.09 -0.03 14 1 0.05 -0.03 0.14 -0.07 -0.05 0.31 0.13 -0.03 -0.10 15 6 0.00 0.02 -0.11 0.01 -0.02 0.06 0.04 -0.07 0.21 16 1 0.02 0.03 -0.18 0.07 0.03 0.00 0.00 -0.10 0.27 17 1 0.00 -0.02 -0.07 0.07 0.03 -0.04 0.01 -0.09 0.25 18 1 0.02 -0.04 -0.13 0.09 -0.05 0.23 0.01 -0.05 0.18 19 8 -0.01 -0.04 0.06 -0.01 -0.05 -0.06 -0.04 -0.08 -0.07 20 1 0.10 0.03 -0.03 0.02 -0.03 0.00 -0.03 -0.07 -0.06 21 8 -0.13 0.05 -0.06 -0.10 0.06 -0.07 0.02 -0.03 0.02 22 8 -0.08 -0.01 -0.03 0.08 -0.18 0.04 -0.02 0.01 -0.02 19 20 21 A A A Frequencies -- 834.9149 905.9381 928.7966 Red. masses -- 1.6185 2.3993 2.0533 Frc consts -- 0.6647 1.1602 1.0436 IR Inten -- 3.6126 5.2128 7.5606 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.08 -0.01 -0.01 0.03 0.01 0.01 0.12 0.01 2 1 -0.13 0.11 0.02 -0.10 0.08 0.00 -0.35 0.31 0.00 3 1 -0.14 0.10 0.01 -0.03 -0.03 -0.01 -0.15 -0.05 -0.01 4 1 0.01 -0.05 0.01 0.00 -0.04 -0.01 0.10 -0.26 -0.04 5 6 0.05 0.00 -0.02 0.00 -0.02 0.02 0.14 0.02 0.01 6 6 0.05 -0.05 -0.02 -0.02 -0.13 -0.04 -0.02 0.01 0.12 7 1 -0.10 0.46 0.04 -0.33 0.13 0.01 -0.15 0.14 0.15 8 1 0.12 -0.04 -0.29 0.09 0.00 -0.23 0.02 0.06 0.01 9 6 0.06 -0.12 0.08 -0.09 0.09 0.02 -0.07 0.03 -0.05 10 1 -0.08 0.37 -0.06 -0.19 0.04 0.00 0.19 -0.09 0.04 11 1 0.18 -0.38 -0.38 -0.49 0.05 -0.04 -0.27 0.07 0.04 12 6 -0.03 0.03 0.03 0.17 0.14 0.03 0.00 -0.04 -0.06 13 1 -0.23 0.04 -0.05 -0.10 -0.15 -0.07 0.30 0.00 0.06 14 1 0.10 0.04 -0.10 0.51 0.10 -0.27 -0.26 0.01 0.15 15 6 0.02 -0.02 0.05 -0.01 0.01 -0.04 0.06 0.01 -0.02 16 1 -0.01 -0.04 0.09 0.02 0.03 -0.03 -0.07 -0.09 0.17 17 1 -0.01 -0.03 0.08 0.00 0.05 -0.10 -0.08 -0.02 0.11 18 1 -0.02 0.01 -0.02 0.01 0.01 0.02 -0.10 0.13 -0.30 19 8 -0.02 -0.04 -0.02 0.02 0.02 0.01 -0.06 -0.10 -0.06 20 1 -0.02 -0.04 -0.02 0.03 0.02 0.01 -0.08 -0.12 -0.09 21 8 -0.02 0.05 -0.03 0.04 -0.07 0.10 0.02 -0.03 0.03 22 8 -0.03 0.01 0.01 -0.07 -0.06 -0.06 0.00 0.02 0.00 22 23 24 A A A Frequencies -- 945.5311 965.5042 981.5792 Red. masses -- 1.5543 2.7400 2.2221 Frc consts -- 0.8187 1.5049 1.2614 IR Inten -- 3.0827 24.6261 26.6880 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.06 -0.09 -0.01 0.00 -0.03 0.07 -0.04 0.09 2 1 0.15 -0.26 0.15 0.03 -0.08 0.06 -0.16 0.20 -0.10 3 1 -0.27 0.27 0.08 -0.14 0.14 0.03 0.29 -0.42 -0.07 4 1 0.25 -0.28 0.18 0.06 -0.06 0.07 -0.03 -0.06 -0.15 5 6 -0.02 0.09 -0.06 -0.03 -0.02 0.00 -0.01 0.12 0.11 6 6 -0.04 0.01 0.03 0.12 0.00 0.05 -0.03 0.00 -0.04 7 1 -0.01 0.07 0.03 -0.04 0.26 0.08 -0.10 -0.23 -0.05 8 1 -0.01 0.00 0.01 0.01 0.08 -0.15 -0.11 -0.04 0.09 9 6 -0.04 0.00 0.00 0.12 -0.02 -0.09 0.10 -0.02 0.00 10 1 0.00 0.05 0.01 0.28 -0.19 0.00 -0.06 -0.06 -0.03 11 1 -0.12 -0.04 -0.06 0.03 0.09 0.11 0.24 0.03 0.07 12 6 0.04 0.00 -0.02 -0.18 0.11 -0.04 -0.04 0.08 0.05 13 1 0.08 0.00 0.00 0.02 0.00 0.05 -0.25 0.00 -0.03 14 1 0.02 0.00 0.01 -0.44 0.41 -0.07 0.11 0.13 -0.15 15 6 -0.01 0.06 0.11 -0.06 -0.02 0.00 0.00 0.09 -0.02 16 1 -0.04 0.02 -0.36 0.09 0.10 -0.12 -0.07 0.03 -0.32 17 1 0.14 -0.29 0.43 0.08 0.06 -0.17 0.04 -0.17 0.26 18 1 0.06 -0.22 0.05 0.10 -0.10 0.30 -0.02 -0.06 -0.18 19 8 -0.02 -0.02 -0.03 0.00 0.01 0.02 -0.06 -0.10 -0.09 20 1 0.02 0.01 0.04 0.00 0.01 -0.01 0.08 -0.01 0.04 21 8 0.00 -0.01 0.01 0.09 -0.03 0.14 0.00 0.01 0.02 22 8 0.00 0.00 0.00 -0.08 -0.07 -0.09 -0.01 -0.05 -0.03 25 26 27 A A A Frequencies -- 1001.1481 1042.2064 1049.9176 Red. masses -- 1.5901 1.7094 1.6453 Frc consts -- 0.9390 1.0939 1.0686 IR Inten -- 5.6015 9.1567 18.7037 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.05 0.00 -0.06 -0.06 0.06 0.07 0.00 0.05 2 1 -0.27 0.17 0.05 0.16 -0.06 -0.10 -0.20 0.20 -0.06 3 1 -0.16 -0.06 0.01 0.29 -0.14 -0.03 0.11 -0.28 -0.04 4 1 0.18 -0.35 0.00 -0.24 0.37 -0.06 0.05 -0.18 -0.11 5 6 -0.01 0.00 0.04 -0.02 0.02 0.05 -0.05 0.05 -0.03 6 6 0.04 -0.07 -0.02 0.16 -0.04 0.00 0.04 0.10 -0.03 7 1 -0.24 -0.02 0.02 0.13 0.36 0.04 0.48 0.12 -0.07 8 1 0.18 -0.01 -0.18 0.24 0.01 -0.28 -0.07 0.06 0.10 9 6 0.01 0.06 -0.01 -0.06 0.02 -0.03 -0.09 -0.07 0.03 10 1 -0.04 -0.12 0.01 -0.01 -0.04 0.00 -0.06 0.16 -0.01 11 1 0.09 0.16 0.15 -0.28 -0.01 -0.06 -0.17 -0.20 -0.19 12 6 -0.03 -0.08 0.03 -0.01 -0.06 -0.03 0.06 0.01 -0.06 13 1 -0.07 -0.03 0.01 0.13 -0.03 0.02 0.17 0.04 -0.01 14 1 0.07 -0.22 0.06 -0.10 -0.11 0.10 -0.10 0.09 0.03 15 6 -0.10 -0.01 -0.02 -0.02 0.08 0.00 -0.05 -0.05 0.03 16 1 0.13 0.16 -0.23 -0.05 0.04 -0.31 0.10 0.07 0.05 17 1 0.12 0.08 -0.25 0.07 -0.14 0.19 0.04 0.10 -0.20 18 1 0.14 -0.15 0.42 0.02 -0.10 -0.06 0.07 -0.05 0.33 19 8 0.00 -0.02 -0.01 -0.01 -0.01 -0.02 -0.02 -0.02 -0.01 20 1 0.08 0.04 0.04 -0.03 -0.03 -0.03 0.20 0.13 0.17 21 8 -0.01 0.02 -0.06 0.01 -0.02 -0.01 0.00 -0.01 0.03 22 8 0.01 0.06 0.05 -0.01 0.06 0.03 0.00 -0.02 -0.02 28 29 30 A A A Frequencies -- 1094.7331 1122.3779 1143.4763 Red. masses -- 7.4787 2.3179 1.7866 Frc consts -- 5.2807 1.7204 1.3763 IR Inten -- 9.4590 3.4001 26.6339 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.00 -0.03 0.02 -0.02 -0.02 0.05 0.02 2 1 -0.02 0.02 0.00 0.03 -0.04 0.03 -0.11 0.11 -0.01 3 1 -0.01 0.01 0.00 -0.07 0.15 0.02 -0.03 -0.01 0.00 4 1 -0.02 0.02 0.00 -0.01 0.07 0.07 -0.03 0.02 -0.02 5 6 0.01 -0.04 0.03 0.10 -0.04 0.06 0.07 -0.12 0.04 6 6 0.03 0.01 0.03 0.07 0.18 0.09 -0.05 0.00 -0.08 7 1 0.09 -0.17 0.01 0.02 -0.08 0.09 0.06 -0.26 -0.11 8 1 -0.19 0.29 -0.20 -0.05 0.07 0.12 -0.02 0.07 0.01 9 6 -0.13 0.00 0.00 -0.06 -0.13 -0.11 -0.02 0.01 0.11 10 1 -0.24 -0.09 -0.01 -0.38 -0.29 -0.18 0.06 0.28 0.08 11 1 0.28 0.05 0.08 -0.06 -0.06 0.01 0.25 -0.06 -0.05 12 6 0.10 -0.32 0.10 0.05 0.05 0.08 0.02 0.02 -0.10 13 1 0.19 -0.23 0.12 -0.29 -0.07 -0.06 0.20 0.17 -0.03 14 1 0.02 -0.13 0.04 0.22 0.13 -0.18 -0.22 0.08 0.08 15 6 0.00 0.03 -0.01 -0.06 0.02 -0.03 -0.06 0.07 0.00 16 1 -0.02 0.02 -0.13 0.06 0.11 -0.21 0.00 0.10 -0.39 17 1 0.02 -0.05 0.07 0.08 0.01 -0.10 0.14 -0.09 0.06 18 1 0.00 -0.02 -0.05 0.06 -0.08 0.16 0.06 -0.18 0.07 19 8 0.01 0.00 0.00 0.00 -0.03 0.01 0.05 0.01 0.02 20 1 -0.10 -0.07 -0.11 -0.31 -0.24 -0.28 -0.35 -0.26 -0.32 21 8 0.12 0.45 0.10 -0.03 -0.02 -0.05 -0.01 -0.03 0.04 22 8 -0.12 -0.21 -0.20 0.02 -0.01 0.02 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1162.6879 1207.6976 1230.2996 Red. masses -- 1.0878 2.1575 1.4156 Frc consts -- 0.8664 1.8541 1.2625 IR Inten -- 30.9529 76.9343 3.3321 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.01 -0.05 -0.06 -0.05 0.02 0.01 0.01 2 1 -0.01 0.02 -0.01 0.24 -0.25 0.02 -0.07 0.05 0.01 3 1 0.00 -0.02 0.00 0.04 0.24 0.03 -0.04 -0.05 0.00 4 1 -0.01 0.01 -0.01 -0.02 0.18 0.16 0.02 -0.07 -0.03 5 6 0.01 -0.01 0.00 0.11 0.17 0.11 -0.08 -0.05 -0.02 6 6 0.02 -0.02 -0.05 0.06 -0.01 -0.03 0.06 -0.04 0.04 7 1 -0.15 0.45 0.01 -0.43 -0.16 0.01 -0.02 0.29 0.08 8 1 -0.33 -0.39 0.66 -0.02 -0.09 0.12 0.03 -0.13 0.11 9 6 0.01 0.02 0.00 -0.06 0.00 0.07 -0.10 0.00 -0.03 10 1 0.04 0.00 0.01 -0.23 0.11 0.00 -0.22 -0.09 -0.05 11 1 -0.14 0.00 -0.03 0.29 -0.02 0.01 0.74 0.17 0.20 12 6 -0.01 -0.02 0.01 0.04 -0.01 -0.09 0.07 0.02 -0.03 13 1 0.01 -0.04 0.02 0.12 0.20 -0.06 0.02 0.06 -0.05 14 1 0.04 -0.10 0.04 -0.16 0.02 0.08 -0.11 0.26 -0.07 15 6 -0.02 0.01 0.00 -0.03 -0.07 -0.04 0.03 0.02 0.00 16 1 0.00 0.02 -0.05 0.12 0.06 0.15 -0.07 -0.06 0.03 17 1 0.03 -0.01 -0.01 -0.02 0.14 -0.26 -0.04 -0.04 0.12 18 1 0.03 -0.06 0.06 0.00 0.11 0.16 -0.01 0.01 -0.11 19 8 0.01 0.00 0.01 -0.05 -0.05 -0.04 0.01 0.02 0.00 20 1 -0.09 -0.07 -0.08 0.11 0.06 0.08 0.07 0.06 0.07 21 8 0.01 0.02 0.00 0.00 -0.01 0.04 -0.02 -0.03 0.00 22 8 0.01 0.00 -0.02 -0.01 0.00 -0.01 -0.01 0.01 0.00 34 35 36 A A A Frequencies -- 1266.5669 1280.8555 1325.3457 Red. masses -- 2.4387 1.4378 1.3068 Frc consts -- 2.3049 1.3898 1.3524 IR Inten -- 30.6617 10.4302 5.4511 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.03 -0.09 0.00 0.00 0.04 -0.01 0.00 0.00 2 1 -0.13 -0.10 0.23 -0.03 0.09 -0.07 0.09 -0.05 -0.01 3 1 -0.31 0.13 0.02 0.05 -0.08 0.00 0.07 -0.02 -0.02 4 1 0.21 -0.18 0.15 -0.06 0.02 -0.09 0.02 -0.04 0.02 5 6 -0.15 -0.08 0.25 -0.01 -0.03 -0.12 0.03 0.07 0.02 6 6 0.06 0.05 -0.06 0.02 0.03 0.05 -0.07 -0.05 0.01 7 1 0.27 0.06 -0.08 -0.30 -0.11 0.07 0.40 0.24 -0.01 8 1 -0.01 0.05 0.02 0.00 0.06 0.04 0.03 0.02 -0.08 9 6 0.03 -0.01 0.01 0.05 -0.01 0.00 -0.06 -0.01 -0.07 10 1 -0.24 0.00 -0.07 -0.44 -0.13 -0.12 0.36 -0.04 0.05 11 1 -0.21 -0.07 -0.07 -0.07 -0.03 -0.02 0.28 0.08 0.08 12 6 -0.02 -0.01 -0.06 -0.02 -0.01 -0.08 -0.01 0.03 0.00 13 1 -0.04 0.28 -0.08 -0.16 0.54 -0.16 -0.19 0.33 -0.09 14 1 0.07 -0.29 0.12 0.12 -0.41 0.17 0.32 -0.39 0.09 15 6 0.07 0.02 -0.06 0.00 0.01 0.02 -0.01 -0.03 0.01 16 1 -0.10 -0.11 -0.01 -0.02 -0.01 0.03 0.05 0.03 -0.02 17 1 -0.17 0.08 -0.01 0.02 -0.07 0.11 0.01 0.06 -0.10 18 1 -0.09 0.15 -0.32 0.04 -0.05 0.06 -0.02 0.04 0.02 19 8 0.01 0.00 -0.02 0.00 0.01 0.01 0.01 -0.01 0.00 20 1 0.01 0.00 0.00 0.05 0.05 0.05 -0.16 -0.13 -0.15 21 8 0.01 -0.01 0.04 0.01 0.00 0.07 0.01 0.00 0.04 22 8 0.00 0.01 -0.01 0.00 0.00 -0.02 0.00 0.00 -0.01 37 38 39 A A A Frequencies -- 1359.4415 1384.1991 1388.9137 Red. masses -- 1.4255 1.2597 1.4934 Frc consts -- 1.5522 1.4221 1.6974 IR Inten -- 45.5469 5.9069 4.9557 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.01 0.00 0.02 0.01 -0.01 -0.02 -0.01 2 1 -0.12 0.06 -0.03 0.08 -0.05 0.03 -0.06 0.03 -0.03 3 1 -0.10 0.17 0.05 0.02 -0.10 -0.03 0.01 0.12 0.03 4 1 -0.07 0.19 0.01 0.02 -0.11 -0.03 -0.02 0.12 0.06 5 6 0.08 -0.12 0.03 -0.04 0.02 0.00 0.09 -0.02 0.02 6 6 0.02 0.03 -0.02 0.04 0.01 -0.02 -0.11 -0.06 0.02 7 1 -0.07 -0.08 -0.01 -0.17 -0.10 -0.02 0.44 0.27 -0.01 8 1 -0.02 0.06 0.14 0.02 0.00 0.02 -0.05 -0.05 -0.05 9 6 -0.06 -0.02 -0.02 -0.02 0.03 -0.01 0.09 0.04 -0.01 10 1 0.44 0.03 0.10 0.38 -0.04 0.11 -0.41 0.01 -0.14 11 1 0.06 -0.04 -0.05 -0.16 -0.05 -0.13 -0.17 0.13 0.16 12 6 0.00 0.01 0.02 0.07 -0.09 0.05 0.04 -0.07 0.01 13 1 -0.14 0.11 -0.04 -0.45 0.47 -0.18 -0.15 0.28 -0.08 14 1 0.12 -0.11 0.03 -0.25 0.37 -0.08 -0.23 0.31 -0.10 15 6 -0.02 0.04 0.01 0.01 0.00 0.00 -0.03 0.00 0.02 16 1 -0.02 0.02 -0.12 -0.04 -0.05 0.04 0.08 0.08 -0.12 17 1 0.14 -0.03 -0.02 -0.06 0.01 0.03 0.13 0.04 -0.13 18 1 0.00 -0.15 -0.11 0.02 0.00 0.02 -0.06 -0.02 -0.09 19 8 -0.05 0.02 -0.03 0.01 0.00 0.01 -0.02 0.00 -0.01 20 1 0.44 0.35 0.41 -0.09 -0.07 -0.09 0.14 0.11 0.14 21 8 0.00 0.00 0.01 -0.02 0.00 0.00 -0.01 0.00 0.00 22 8 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 40 41 42 A A A Frequencies -- 1407.9016 1428.3079 1478.5081 Red. masses -- 1.3570 1.2509 1.0956 Frc consts -- 1.5848 1.5035 1.4110 IR Inten -- 17.7410 10.5611 1.1513 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.10 -0.01 -0.04 0.06 0.01 0.02 0.00 -0.02 2 1 0.41 -0.26 0.14 0.28 -0.13 0.03 -0.14 -0.08 0.22 3 1 0.29 -0.30 -0.19 0.14 -0.20 -0.10 -0.03 -0.17 -0.06 4 1 0.14 -0.41 0.13 0.05 -0.28 -0.02 0.01 0.17 0.09 5 6 0.05 -0.05 0.03 -0.01 -0.01 -0.03 -0.02 0.02 -0.01 6 6 -0.02 0.00 0.00 0.03 0.01 0.00 0.02 0.01 0.00 7 1 0.10 0.04 -0.01 -0.13 -0.04 0.01 -0.08 -0.04 0.01 8 1 -0.01 0.02 0.02 -0.01 0.00 0.04 -0.02 -0.05 -0.05 9 6 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 -0.07 -0.03 10 1 -0.06 0.00 -0.02 -0.04 0.05 -0.02 0.04 0.55 -0.12 11 1 0.00 0.00 0.01 -0.01 0.01 0.04 -0.14 0.23 0.46 12 6 -0.01 0.00 0.00 0.00 0.01 -0.01 0.02 0.00 0.00 13 1 0.03 -0.02 0.01 0.02 -0.05 0.01 -0.16 -0.08 -0.07 14 1 0.01 -0.01 0.00 0.00 -0.02 0.02 -0.08 -0.06 0.15 15 6 -0.02 0.04 -0.07 0.01 -0.03 0.12 -0.01 0.01 0.00 16 1 -0.05 0.01 0.27 0.06 0.00 -0.45 -0.03 -0.01 0.22 17 1 0.05 -0.21 0.19 0.09 0.32 -0.37 0.21 -0.05 -0.07 18 1 0.14 -0.13 0.19 -0.24 0.05 -0.44 0.02 -0.21 -0.11 19 8 -0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.14 0.11 0.13 0.04 0.03 0.04 -0.04 -0.03 -0.04 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1484.1294 1487.6049 1494.2488 Red. masses -- 1.0531 1.0909 1.0615 Frc consts -- 1.3667 1.4223 1.3964 IR Inten -- 0.4402 1.5551 1.9688 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 -0.02 0.00 0.01 0.01 -0.01 -0.01 -0.04 2 1 -0.12 -0.22 0.44 0.06 -0.03 0.00 -0.35 0.00 0.23 3 1 -0.22 -0.40 -0.10 -0.10 -0.03 0.01 0.37 -0.07 -0.11 4 1 -0.06 0.29 -0.01 -0.04 -0.01 -0.10 0.18 0.19 0.50 5 6 0.01 0.00 -0.02 0.01 -0.01 0.01 0.00 0.01 -0.03 6 6 0.00 0.00 0.00 -0.02 -0.01 0.00 -0.01 -0.01 0.00 7 1 -0.01 0.00 0.00 0.05 0.03 0.00 0.01 0.01 0.00 8 1 0.00 0.00 0.01 0.02 0.03 0.01 0.02 0.02 0.00 9 6 0.00 0.02 0.01 0.01 0.02 0.01 0.00 0.03 0.01 10 1 0.00 -0.20 0.05 -0.03 -0.14 0.02 -0.02 -0.25 0.05 11 1 0.06 -0.08 -0.16 0.04 -0.05 -0.11 0.07 -0.10 -0.20 12 6 -0.01 -0.01 0.01 0.06 0.05 -0.02 0.01 0.01 -0.01 13 1 0.12 0.10 0.05 -0.45 -0.42 -0.20 -0.07 -0.09 -0.03 14 1 0.08 0.04 -0.13 -0.34 -0.14 0.53 -0.07 -0.02 0.10 15 6 -0.03 -0.02 0.00 -0.01 -0.01 -0.01 0.01 0.02 0.02 16 1 0.30 0.25 0.06 0.15 0.12 -0.04 -0.23 -0.18 -0.02 17 1 0.22 -0.16 0.04 0.00 -0.08 0.08 -0.03 0.16 -0.14 18 1 -0.13 0.19 -0.11 -0.06 0.18 0.02 0.08 -0.25 -0.02 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.02 0.01 0.01 -0.03 -0.02 -0.01 21 8 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1508.9224 1514.0738 1588.8319 Red. masses -- 1.0658 1.0641 1.0598 Frc consts -- 1.4297 1.4373 1.5763 IR Inten -- 7.8883 6.5355 9.8576 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.01 -0.03 -0.01 -0.01 0.00 0.00 0.00 2 1 0.06 0.11 -0.22 -0.18 0.16 -0.13 0.00 0.00 0.00 3 1 0.05 0.20 0.06 0.43 0.20 -0.02 0.00 0.00 0.00 4 1 0.02 -0.15 -0.04 0.18 -0.09 0.37 0.00 0.02 0.00 5 6 -0.04 0.02 0.02 -0.03 -0.03 -0.01 -0.01 0.02 0.00 6 6 0.01 0.00 0.00 0.02 0.01 0.00 -0.01 -0.04 -0.02 7 1 0.00 -0.01 0.00 -0.06 -0.02 0.00 -0.04 0.12 0.01 8 1 0.01 0.01 -0.02 -0.01 -0.02 0.02 0.49 0.68 0.52 9 6 0.00 0.02 0.01 -0.01 -0.02 -0.01 0.01 -0.01 0.00 10 1 -0.02 -0.19 0.04 0.06 0.13 -0.01 -0.03 0.05 -0.02 11 1 0.04 -0.08 -0.15 -0.04 0.04 0.09 -0.03 0.01 0.05 12 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 13 1 0.01 -0.02 0.00 0.00 0.04 0.01 0.01 -0.01 0.01 14 1 -0.01 0.00 0.01 0.02 0.01 -0.03 0.00 0.02 -0.03 15 6 -0.03 0.02 0.00 -0.01 -0.03 -0.01 0.00 0.00 0.00 16 1 0.09 0.11 0.41 0.36 0.28 -0.06 0.01 0.01 0.02 17 1 0.56 -0.14 -0.18 0.03 -0.20 0.19 0.01 0.00 0.00 18 1 -0.06 -0.31 -0.35 -0.16 0.41 -0.02 0.00 0.00 -0.01 19 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.06 -0.05 -0.06 0.00 0.00 -0.01 -0.03 -0.02 -0.01 21 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 -0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 49 50 51 A A A Frequencies -- 3047.5548 3051.2656 3054.4963 Red. masses -- 1.0629 1.0363 1.0417 Frc consts -- 5.8163 5.6845 5.7265 IR Inten -- 11.5611 16.7368 29.1330 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 -0.02 0.00 -0.02 0.03 0.00 2 1 0.00 -0.01 0.00 0.12 0.22 0.15 -0.17 -0.33 -0.23 3 1 0.00 0.00 0.00 -0.04 0.08 -0.27 0.07 -0.12 0.41 4 1 0.00 0.00 0.00 -0.26 -0.08 0.12 0.39 0.13 -0.19 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 0.05 0.00 0.00 -0.01 0.00 0.00 -0.01 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.01 -0.06 0.01 0.00 0.01 0.00 0.00 -0.01 0.00 10 1 -0.08 0.04 0.30 0.00 0.00 0.01 -0.03 0.02 0.12 11 1 -0.02 0.68 -0.41 0.00 -0.07 0.04 -0.01 0.12 -0.08 12 6 0.02 0.01 -0.02 -0.01 0.00 0.01 -0.02 -0.01 0.02 13 1 -0.15 0.02 0.39 0.05 0.00 -0.12 0.15 -0.01 -0.39 14 1 -0.13 -0.14 -0.14 0.03 0.04 0.04 0.11 0.11 0.12 15 6 0.00 0.00 0.01 0.01 -0.02 0.04 0.01 -0.01 0.02 16 1 -0.06 0.08 0.00 -0.36 0.44 0.00 -0.17 0.21 0.00 17 1 -0.03 -0.07 -0.06 -0.16 -0.32 -0.26 -0.07 -0.15 -0.12 18 1 0.07 0.02 -0.03 0.39 0.13 -0.16 0.18 0.06 -0.07 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3056.0778 3108.4492 3120.7068 Red. masses -- 1.0558 1.0918 1.0923 Frc consts -- 5.8096 6.2153 6.2674 IR Inten -- 28.4372 3.6667 12.5548 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 2 1 -0.09 -0.17 -0.12 -0.01 -0.01 -0.01 -0.01 -0.02 -0.02 3 1 0.03 -0.06 0.22 0.00 0.00 -0.01 -0.01 0.01 -0.04 4 1 0.20 0.06 -0.10 0.00 0.00 0.00 0.02 0.01 -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 0.00 0.00 0.00 -0.06 -0.01 0.00 -0.06 7 1 0.00 0.00 -0.04 0.06 -0.06 0.66 0.07 -0.06 0.72 8 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 9 6 -0.01 0.03 0.00 -0.01 -0.01 0.06 0.01 0.01 -0.05 10 1 0.06 -0.04 -0.23 0.17 -0.11 -0.61 -0.12 0.08 0.44 11 1 0.02 -0.34 0.21 -0.01 0.21 -0.12 0.01 -0.23 0.13 12 6 0.03 0.01 -0.04 -0.01 -0.01 -0.01 0.01 0.02 0.03 13 1 -0.24 0.02 0.61 -0.02 0.00 0.03 0.04 0.00 -0.10 14 1 -0.17 -0.17 -0.18 0.14 0.14 0.14 -0.21 -0.20 -0.21 15 6 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 0.02 0.01 16 1 -0.15 0.18 0.00 -0.07 0.08 0.00 0.07 -0.09 0.00 17 1 -0.06 -0.11 -0.09 0.03 0.05 0.05 -0.06 -0.11 -0.10 18 1 0.15 0.05 -0.06 0.02 0.00 -0.01 -0.03 -0.01 0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3128.8839 3133.4225 3134.6581 Red. masses -- 1.1018 1.1037 1.1028 Frc consts -- 6.3554 6.3844 6.3843 IR Inten -- 9.8360 17.6186 11.9110 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 -0.02 -0.02 0.02 -0.06 -0.05 0.01 2 1 -0.03 -0.06 -0.04 0.05 0.10 0.08 0.21 0.42 0.29 3 1 -0.01 0.03 -0.08 -0.03 0.05 -0.17 -0.03 0.03 -0.11 4 1 0.00 0.00 0.00 0.27 0.08 -0.13 0.57 0.17 -0.27 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 7 1 0.00 0.00 0.00 0.01 -0.01 0.11 -0.01 0.01 -0.07 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.01 0.00 -0.03 0.00 0.00 0.02 10 1 -0.01 0.01 0.04 -0.09 0.06 0.33 0.06 -0.04 -0.20 11 1 0.00 -0.01 0.01 0.00 -0.11 0.06 0.00 0.07 -0.04 12 6 0.01 0.02 0.03 -0.02 -0.03 -0.06 0.01 0.01 0.03 13 1 0.06 0.00 -0.14 -0.13 0.01 0.31 0.06 -0.01 -0.15 14 1 -0.18 -0.18 -0.18 0.38 0.37 0.38 -0.18 -0.17 -0.18 15 6 0.04 -0.07 -0.04 0.04 0.00 -0.01 0.02 0.02 0.01 16 1 -0.42 0.51 -0.01 -0.13 0.17 0.00 0.02 -0.02 0.00 17 1 0.22 0.39 0.33 0.00 -0.02 -0.02 -0.07 -0.15 -0.12 18 1 -0.29 -0.11 0.12 -0.29 -0.10 0.12 -0.13 -0.04 0.06 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3138.1969 3141.8518 3874.6408 Red. masses -- 1.1030 1.1018 1.0662 Frc consts -- 6.4000 6.4080 9.4308 IR Inten -- 23.2450 34.7942 21.2539 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.09 -0.03 -0.02 -0.02 0.00 0.00 0.00 2 1 0.19 0.37 0.23 0.13 0.26 0.17 0.00 0.00 0.00 3 1 0.12 -0.23 0.73 0.02 -0.04 0.12 0.00 0.00 0.00 4 1 -0.25 -0.08 0.10 0.18 0.05 -0.09 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 7 1 0.00 0.00 0.06 0.01 -0.01 0.09 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 10 1 -0.01 0.01 0.04 -0.05 0.03 0.16 0.00 0.00 0.00 11 1 0.00 -0.01 0.01 0.00 -0.05 0.03 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 13 1 -0.01 0.00 0.02 -0.02 0.00 0.06 0.00 0.00 0.00 14 1 0.02 0.02 0.02 0.05 0.05 0.05 0.00 0.00 0.00 15 6 0.03 0.00 0.00 -0.07 -0.05 -0.01 0.00 0.00 0.00 16 1 -0.07 0.09 0.00 0.03 -0.06 0.00 0.00 0.00 0.00 17 1 -0.03 -0.06 -0.05 0.21 0.42 0.35 0.00 0.00 0.00 18 1 -0.22 -0.07 0.09 0.57 0.19 -0.24 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.05 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.54 -0.84 0.04 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 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 1 and mass 1.00783 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 8 and mass 15.99491 Molecular mass: 133.08647 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 672.744271753.389871966.30213 X 0.99980 0.00998 -0.01727 Y -0.01058 0.99933 -0.03499 Z 0.01691 0.03516 0.99924 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.12875 0.04940 0.04405 Rotational constants (GHZ): 2.68266 1.02929 0.91784 1 imaginary frequencies ignored. Zero-point vibrational energy 485592.3 (Joules/Mol) 116.05934 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 87.73 89.87 206.94 311.05 373.55 (Kelvin) 391.41 410.53 459.50 523.10 561.92 596.34 658.91 710.08 742.87 789.06 874.08 1104.43 1201.25 1303.44 1336.33 1360.41 1389.14 1412.27 1440.43 1499.50 1510.60 1575.07 1614.85 1645.21 1672.85 1737.61 1770.12 1822.31 1842.86 1906.87 1955.93 1991.55 1998.33 2025.65 2055.01 2127.24 2135.33 2140.33 2149.89 2171.00 2178.41 2285.97 4384.75 4390.09 4394.73 4397.01 4472.36 4490.00 4501.76 4508.29 4510.07 4515.16 4520.42 5574.74 Zero-point correction= 0.184952 (Hartree/Particle) Thermal correction to Energy= 0.195077 Thermal correction to Enthalpy= 0.196021 Thermal correction to Gibbs Free Energy= 0.149146 Sum of electronic and zero-point Energies= -461.818233 Sum of electronic and thermal Energies= -461.808109 Sum of electronic and thermal Enthalpies= -461.807165 Sum of electronic and thermal Free Energies= -461.854040 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.412 38.365 98.657 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.570 Rotational 0.889 2.981 29.230 Vibrational 120.635 32.404 27.480 Vibration 1 0.597 1.973 4.425 Vibration 2 0.597 1.972 4.378 Vibration 3 0.616 1.909 2.752 Vibration 4 0.645 1.816 1.991 Vibration 5 0.668 1.746 1.664 Vibration 6 0.675 1.725 1.583 Vibration 7 0.683 1.701 1.501 Vibration 8 0.705 1.637 1.313 Vibration 9 0.737 1.547 1.107 Vibration 10 0.758 1.490 0.998 Vibration 11 0.778 1.439 0.911 Vibration 12 0.816 1.343 0.772 Vibration 13 0.849 1.264 0.674 Vibration 14 0.871 1.214 0.619 Vibration 15 0.904 1.143 0.547 Vibration 16 0.966 1.016 0.437 Q Log10(Q) Ln(Q) Total Bot 0.249926D-68 -68.602189 -157.962378 Total V=0 0.294982D+17 16.469796 37.923106 Vib (Bot) 0.379830D-82 -82.420411 -189.780010 Vib (Bot) 1 0.338608D+01 0.529697 1.219672 Vib (Bot) 2 0.330495D+01 0.519165 1.195422 Vib (Bot) 3 0.141226D+01 0.149915 0.345193 Vib (Bot) 4 0.916391D+00 -0.037919 -0.087312 Vib (Bot) 5 0.748238D+00 -0.125960 -0.290034 Vib (Bot) 6 0.709671D+00 -0.148943 -0.342954 Vib (Bot) 7 0.671898D+00 -0.172697 -0.397649 Vib (Bot) 8 0.588833D+00 -0.230008 -0.529613 Vib (Bot) 9 0.502930D+00 -0.298492 -0.687304 Vib (Bot) 10 0.459501D+00 -0.337713 -0.777613 Vib (Bot) 11 0.425423D+00 -0.371179 -0.854670 Vib (Bot) 12 0.372021D+00 -0.429433 -0.988806 Vib (Bot) 13 0.334922D+00 -0.475056 -1.093858 Vib (Bot) 14 0.313678D+00 -0.503516 -1.159389 Vib (Bot) 15 0.286584D+00 -0.542748 -1.249724 Vib (Bot) 16 0.243885D+00 -0.612814 -1.411057 Vib (V=0) 0.448305D+03 2.651574 6.105475 Vib (V=0) 1 0.392279D+01 0.593595 1.366804 Vib (V=0) 2 0.384256D+01 0.584621 1.346139 Vib (V=0) 3 0.199816D+01 0.300630 0.692227 Vib (V=0) 4 0.154392D+01 0.188625 0.434326 Vib (V=0) 5 0.139992D+01 0.146104 0.336417 Vib (V=0) 6 0.136812D+01 0.136124 0.313438 Vib (V=0) 7 0.133752D+01 0.126302 0.290820 Vib (V=0) 8 0.127248D+01 0.104651 0.240967 Vib (V=0) 9 0.120918D+01 0.082492 0.189944 Vib (V=0) 10 0.117907D+01 0.071541 0.164729 Vib (V=0) 11 0.115649D+01 0.063144 0.145394 Vib (V=0) 12 0.112322D+01 0.050464 0.116197 Vib (V=0) 13 0.110181D+01 0.042106 0.096952 Vib (V=0) 14 0.109025D+01 0.037526 0.086406 Vib (V=0) 15 0.107631D+01 0.031936 0.073536 Vib (V=0) 16 0.105631D+01 0.023791 0.054781 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.603471D+08 7.780656 17.915623 Rotational 0.545175D+06 5.736536 13.208862 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000835 0.000001778 0.000001313 2 1 0.000001126 0.000000832 0.000001668 3 1 0.000000452 0.000002181 0.000001428 4 1 0.000000560 0.000001627 0.000001340 5 6 0.000000531 -0.000002555 0.000000891 6 6 0.000008473 -0.000004728 -0.000002218 7 1 -0.000001842 0.000002208 0.000000425 8 1 -0.000006649 0.000004549 -0.000000738 9 6 -0.000000519 -0.000000242 0.000001689 10 1 0.000001411 0.000000125 -0.000000378 11 1 0.000001984 -0.000000509 0.000000390 12 6 0.000000389 -0.000000283 0.000000384 13 1 -0.000000626 -0.000001358 -0.000000811 14 1 0.000001124 -0.000002134 -0.000000775 15 6 -0.000001394 -0.000000683 0.000000920 16 1 -0.000000975 -0.000000184 -0.000000715 17 1 0.000000567 -0.000001028 0.000000292 18 1 -0.000000341 0.000000108 -0.000000099 19 8 -0.000001387 0.000001429 -0.000000173 20 1 -0.000001366 0.000001142 -0.000000870 21 8 0.000000944 -0.000000157 -0.000000429 22 8 -0.000003298 -0.000002119 -0.000003534 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008473 RMS 0.000002005 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000020608 RMS 0.000004374 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 --- -0.17094 0.00183 0.00190 0.00279 0.00379 Eigenvalues --- 0.00653 0.01293 0.02589 0.03259 0.03998 Eigenvalues --- 0.04388 0.04444 0.04494 0.04541 0.04570 Eigenvalues --- 0.04854 0.04997 0.06633 0.07113 0.07401 Eigenvalues --- 0.07759 0.09419 0.10137 0.10391 0.11678 Eigenvalues --- 0.12126 0.12507 0.12695 0.13678 0.14473 Eigenvalues --- 0.14891 0.16145 0.18174 0.19187 0.19525 Eigenvalues --- 0.22062 0.23883 0.26148 0.26445 0.27355 Eigenvalues --- 0.28337 0.29945 0.31359 0.33040 0.33384 Eigenvalues --- 0.33900 0.34137 0.34172 0.34247 0.34259 Eigenvalues --- 0.34504 0.34610 0.34732 0.34968 0.35233 Eigenvalues --- 0.38092 0.54042 0.54975 0.81733 1.83240 Eigenvectors required to have negative eigenvalues: R10 R21 A24 A18 D28 1 0.95176 -0.16841 -0.09514 -0.07582 0.06299 D14 D32 D33 D10 D13 1 0.05659 -0.05526 -0.05120 0.04910 -0.04849 Angle between quadratic step and forces= 86.97 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00004733 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05936 0.00000 0.00000 0.00000 0.00000 2.05936 R2 2.05881 0.00000 0.00000 0.00000 0.00000 2.05881 R3 2.05945 0.00000 0.00000 0.00000 0.00000 2.05945 R4 2.88575 0.00000 0.00000 0.00000 0.00000 2.88575 R5 2.86916 0.00000 0.00000 0.00001 0.00001 2.86917 R6 2.88718 0.00000 0.00000 0.00000 0.00000 2.88718 R7 2.69335 0.00000 0.00000 0.00000 0.00000 2.69335 R8 2.05813 0.00000 0.00000 0.00000 0.00000 2.05813 R9 2.84599 0.00000 0.00000 0.00000 0.00000 2.84599 R10 2.23432 0.00001 0.00000 -0.00007 -0.00007 2.23425 R11 2.05840 0.00000 0.00000 0.00000 0.00000 2.05840 R12 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 R13 2.90891 -0.00001 0.00000 0.00000 0.00000 2.90891 R14 2.06436 0.00000 0.00000 0.00000 0.00000 2.06436 R15 2.05811 0.00000 0.00000 0.00000 0.00000 2.05811 R16 2.66419 -0.00001 0.00000 0.00000 0.00000 2.66419 R17 2.06197 0.00000 0.00000 0.00000 0.00000 2.06196 R18 2.05848 0.00000 0.00000 0.00000 0.00000 2.05848 R19 2.05814 0.00000 0.00000 0.00000 0.00000 2.05814 R20 1.81245 0.00000 0.00000 0.00000 0.00000 1.81245 R21 2.62776 0.00000 0.00000 0.00002 0.00002 2.62778 A1 1.90111 0.00000 0.00000 0.00000 0.00000 1.90111 A2 1.89749 0.00000 0.00000 0.00000 0.00000 1.89749 A3 1.93351 0.00000 0.00000 0.00000 0.00000 1.93351 A4 1.89374 0.00000 0.00000 0.00000 0.00000 1.89374 A5 1.92431 0.00000 0.00000 0.00000 0.00000 1.92431 A6 1.91301 0.00000 0.00000 0.00000 0.00000 1.91301 A7 1.91570 0.00000 0.00000 -0.00002 -0.00002 1.91568 A8 1.93571 0.00000 0.00000 -0.00001 -0.00001 1.93570 A9 1.83756 0.00000 0.00000 0.00000 0.00000 1.83756 A10 1.96181 0.00000 0.00000 0.00002 0.00002 1.96184 A11 1.89554 0.00000 0.00000 0.00000 0.00000 1.89553 A12 1.91300 0.00000 0.00000 0.00000 0.00000 1.91300 A13 1.95316 0.00000 0.00000 -0.00001 -0.00001 1.95315 A14 2.10456 0.00000 0.00000 0.00002 0.00002 2.10458 A15 2.00201 0.00000 0.00000 0.00001 0.00001 2.00201 A16 1.93651 0.00001 0.00000 0.00001 0.00001 1.93652 A17 1.93351 0.00001 0.00000 0.00000 0.00000 1.93351 A18 1.93999 -0.00002 0.00000 -0.00001 -0.00001 1.93998 A19 1.87944 0.00000 0.00000 0.00000 0.00000 1.87944 A20 1.88695 0.00001 0.00000 0.00001 0.00001 1.88696 A21 1.88526 0.00001 0.00000 -0.00002 -0.00002 1.88525 A22 1.94110 0.00000 0.00000 -0.00001 -0.00001 1.94108 A23 1.94264 0.00001 0.00000 0.00001 0.00001 1.94264 A24 1.90184 -0.00002 0.00000 0.00001 0.00001 1.90185 A25 1.91658 0.00000 0.00000 0.00000 0.00000 1.91658 A26 1.91287 0.00001 0.00000 0.00000 0.00000 1.91287 A27 1.84627 0.00001 0.00000 0.00000 0.00000 1.84627 A28 1.93219 0.00000 0.00000 0.00000 0.00000 1.93219 A29 1.95524 0.00000 0.00000 0.00000 0.00000 1.95524 A30 1.90384 0.00000 0.00000 -0.00001 -0.00001 1.90383 A31 1.88060 0.00000 0.00000 0.00000 0.00000 1.88059 A32 1.90193 0.00000 0.00000 0.00000 0.00000 1.90193 A33 1.88889 0.00000 0.00000 0.00000 0.00000 1.88889 A34 1.89402 0.00000 0.00000 0.00000 0.00000 1.89402 A35 1.87374 -0.00002 0.00000 0.00000 0.00000 1.87373 A36 1.75406 0.00000 0.00000 0.00000 0.00000 1.75406 D1 -1.09182 0.00000 0.00000 -0.00003 -0.00003 -1.09185 D2 1.08642 0.00000 0.00000 -0.00002 -0.00002 1.08641 D3 -3.12897 0.00000 0.00000 -0.00002 -0.00002 -3.12899 D4 1.01396 0.00000 0.00000 -0.00003 -0.00003 1.01393 D5 -3.09099 0.00000 0.00000 -0.00002 -0.00002 -3.09101 D6 -1.02320 0.00000 0.00000 -0.00002 -0.00002 -1.02322 D7 3.09748 0.00000 0.00000 -0.00003 -0.00003 3.09745 D8 -1.00747 0.00000 0.00000 -0.00002 -0.00002 -1.00748 D9 1.06032 0.00000 0.00000 -0.00002 -0.00002 1.06031 D10 -1.25707 0.00000 0.00000 0.00002 0.00002 -1.25706 D11 1.17852 0.00000 0.00000 0.00004 0.00004 1.17856 D12 2.86303 0.00000 0.00000 0.00002 0.00002 2.86305 D13 -0.98456 0.00000 0.00000 0.00004 0.00004 -0.98452 D14 0.74331 0.00000 0.00000 0.00001 0.00001 0.74333 D15 -3.10427 0.00000 0.00000 0.00003 0.00003 -3.10424 D16 -3.12374 0.00000 0.00000 -0.00001 -0.00001 -3.12376 D17 -1.02413 0.00000 0.00000 -0.00001 -0.00001 -1.02415 D18 1.06674 0.00000 0.00000 -0.00001 -0.00001 1.06673 D19 -0.97181 0.00000 0.00000 -0.00003 -0.00003 -0.97184 D20 1.12780 0.00000 0.00000 -0.00002 -0.00002 1.12778 D21 -3.06451 0.00000 0.00000 -0.00002 -0.00002 -3.06453 D22 1.13790 0.00000 0.00000 -0.00001 -0.00001 1.13788 D23 -3.04568 0.00000 0.00000 -0.00001 -0.00001 -3.04569 D24 -0.95480 0.00000 0.00000 -0.00001 -0.00001 -0.95482 D25 -3.06171 0.00000 0.00000 0.00000 0.00000 -3.06171 D26 1.17062 0.00000 0.00000 0.00002 0.00002 1.17064 D27 -0.97874 0.00000 0.00000 -0.00001 -0.00001 -0.97875 D28 0.23134 0.00000 0.00000 -0.00012 -0.00012 0.23122 D29 -1.85527 0.00000 0.00000 -0.00012 -0.00012 -1.85539 D30 2.33170 0.00000 0.00000 -0.00009 -0.00009 2.33160 D31 2.64866 0.00000 0.00000 -0.00010 -0.00010 2.64855 D32 0.56205 0.00000 0.00000 -0.00011 -0.00011 0.56194 D33 -1.53417 0.00000 0.00000 -0.00008 -0.00008 -1.53425 D34 1.21088 0.00000 0.00000 0.00003 0.00003 1.21092 D35 -2.92911 0.00000 0.00000 0.00003 0.00003 -2.92909 D36 -0.89966 0.00000 0.00000 0.00004 0.00004 -0.89962 D37 -2.94288 0.00000 0.00000 0.00005 0.00005 -2.94282 D38 -0.79969 0.00000 0.00000 0.00005 0.00005 -0.79964 D39 1.22977 0.00000 0.00000 0.00006 0.00006 1.22983 D40 -0.91371 0.00000 0.00000 0.00005 0.00005 -0.91366 D41 1.22947 0.00000 0.00000 0.00005 0.00005 1.22952 D42 -3.02425 0.00000 0.00000 0.00006 0.00006 -3.02419 D43 1.23387 -0.00001 0.00000 -0.00001 -0.00001 1.23386 D44 -0.89386 0.00000 0.00000 0.00000 0.00000 -0.89386 D45 -2.95908 -0.00001 0.00000 0.00000 0.00000 -2.95908 D46 -0.89820 0.00000 0.00000 0.00001 0.00001 -0.89819 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000185 0.001800 YES RMS Displacement 0.000047 0.001200 YES Predicted change in Energy=-3.897021D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0898 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0895 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0898 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5271 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5183 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5278 -DE/DX = 0.0 ! ! R7 R(5,19) 1.4253 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0891 -DE/DX = 0.0 ! ! R9 R(6,9) 1.506 -DE/DX = 0.0 ! ! R10 R(8,22) 1.1824 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0893 -DE/DX = 0.0 ! ! R12 R(9,11) 1.0931 -DE/DX = 0.0 ! ! R13 R(9,12) 1.5393 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0924 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0891 -DE/DX = 0.0 ! ! R16 R(12,21) 1.4098 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0911 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0893 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0891 -DE/DX = 0.0 ! ! R20 R(19,20) 0.9591 -DE/DX = 0.0 ! ! R21 R(21,22) 1.3905 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.9258 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.718 -DE/DX = 0.0 ! ! A3 A(2,1,5) 110.7818 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.5032 -DE/DX = 0.0 ! ! A5 A(3,1,5) 110.2548 -DE/DX = 0.0 ! ! A6 A(4,1,5) 109.6076 -DE/DX = 0.0 ! ! A7 A(1,5,6) 109.7616 -DE/DX = 0.0 ! ! A8 A(1,5,15) 110.9079 -DE/DX = 0.0 ! ! A9 A(1,5,19) 105.2842 -DE/DX = 0.0 ! ! A10 A(6,5,15) 112.4037 -DE/DX = 0.0 ! ! A11 A(6,5,19) 108.6062 -DE/DX = 0.0 ! ! A12 A(15,5,19) 109.6069 -DE/DX = 0.0 ! ! A13 A(5,6,7) 111.9079 -DE/DX = 0.0 ! ! A14 A(5,6,9) 120.5825 -DE/DX = 0.0 ! ! A15 A(7,6,9) 114.7066 -DE/DX = 0.0 ! ! A16 A(6,9,10) 110.9537 -DE/DX = 0.0 ! ! A17 A(6,9,11) 110.7821 -DE/DX = 0.0 ! ! A18 A(6,9,12) 111.1533 -DE/DX = 0.0 ! ! A19 A(10,9,11) 107.6838 -DE/DX = 0.0 ! ! A20 A(10,9,12) 108.1142 -DE/DX = 0.0 ! ! A21 A(11,9,12) 108.0176 -DE/DX = 0.0 ! ! A22 A(9,12,13) 111.2166 -DE/DX = 0.0 ! ! A23 A(9,12,14) 111.3049 -DE/DX = 0.0 ! ! A24 A(9,12,21) 108.9672 -DE/DX = 0.0 ! ! A25 A(13,12,14) 109.812 -DE/DX = 0.0 ! ! A26 A(13,12,21) 109.5997 -DE/DX = 0.0 ! ! A27 A(14,12,21) 105.7834 -DE/DX = 0.0 ! ! A28 A(5,15,16) 110.7062 -DE/DX = 0.0 ! ! A29 A(5,15,17) 112.0271 -DE/DX = 0.0 ! ! A30 A(5,15,18) 109.0818 -DE/DX = 0.0 ! ! A31 A(16,15,17) 107.7502 -DE/DX = 0.0 ! ! A32 A(16,15,18) 108.9726 -DE/DX = 0.0 ! ! A33 A(17,15,18) 108.2252 -DE/DX = 0.0 ! ! A34 A(5,19,20) 108.5192 -DE/DX = 0.0 ! ! A35 A(12,21,22) 107.3571 -DE/DX = 0.0 ! ! A36 A(8,22,21) 100.5004 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) -62.5565 -DE/DX = 0.0 ! ! D2 D(2,1,5,15) 62.2475 -DE/DX = 0.0 ! ! D3 D(2,1,5,19) -179.2769 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) 58.0954 -DE/DX = 0.0 ! ! D5 D(3,1,5,15) -177.1005 -DE/DX = 0.0 ! ! D6 D(3,1,5,19) -58.6249 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) 177.4725 -DE/DX = 0.0 ! ! D8 D(4,1,5,15) -57.7235 -DE/DX = 0.0 ! ! D9 D(4,1,5,19) 60.7521 -DE/DX = 0.0 ! ! D10 D(1,5,6,7) -72.025 -DE/DX = 0.0 ! ! D11 D(1,5,6,9) 67.5245 -DE/DX = 0.0 ! ! D12 D(15,5,6,7) 164.0393 -DE/DX = 0.0 ! ! D13 D(15,5,6,9) -56.4112 -DE/DX = 0.0 ! ! D14 D(19,5,6,7) 42.5887 -DE/DX = 0.0 ! ! D15 D(19,5,6,9) -177.8617 -DE/DX = 0.0 ! ! D16 D(1,5,15,16) -178.9772 -DE/DX = 0.0 ! ! D17 D(1,5,15,17) -58.6784 -DE/DX = 0.0 ! ! D18 D(1,5,15,18) 61.1199 -DE/DX = 0.0 ! ! D19 D(6,5,15,16) -55.6806 -DE/DX = 0.0 ! ! D20 D(6,5,15,17) 64.6182 -DE/DX = 0.0 ! ! D21 D(6,5,15,18) -175.5835 -DE/DX = 0.0 ! ! D22 D(19,5,15,16) 65.1967 -DE/DX = 0.0 ! ! D23 D(19,5,15,17) -174.5045 -DE/DX = 0.0 ! ! D24 D(19,5,15,18) -54.7062 -DE/DX = 0.0 ! ! D25 D(1,5,19,20) -175.423 -DE/DX = 0.0 ! ! D26 D(6,5,19,20) 67.0715 -DE/DX = 0.0 ! ! D27 D(15,5,19,20) -56.078 -DE/DX = 0.0 ! ! D28 D(5,6,9,10) 13.2547 -DE/DX = 0.0 ! ! D29 D(5,6,9,11) -106.2989 -DE/DX = 0.0 ! ! D30 D(5,6,9,12) 133.5963 -DE/DX = 0.0 ! ! D31 D(7,6,9,10) 151.7569 -DE/DX = 0.0 ! ! D32 D(7,6,9,11) 32.2032 -DE/DX = 0.0 ! ! D33 D(7,6,9,12) -87.9015 -DE/DX = 0.0 ! ! D34 D(6,9,12,13) 69.3786 -DE/DX = 0.0 ! ! D35 D(6,9,12,14) -167.8259 -DE/DX = 0.0 ! ! D36 D(6,9,12,21) -51.5465 -DE/DX = 0.0 ! ! D37 D(10,9,12,13) -168.6144 -DE/DX = 0.0 ! ! D38 D(10,9,12,14) -45.8188 -DE/DX = 0.0 ! ! D39 D(10,9,12,21) 70.4605 -DE/DX = 0.0 ! ! D40 D(11,9,12,13) -52.3519 -DE/DX = 0.0 ! ! D41 D(11,9,12,14) 70.4437 -DE/DX = 0.0 ! ! D42 D(11,9,12,21) -173.277 -DE/DX = 0.0 ! ! D43 D(9,12,21,22) 70.6956 -DE/DX = 0.0 ! ! D44 D(13,12,21,22) -51.2145 -DE/DX = 0.0 ! ! D45 D(14,12,21,22) -169.543 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 1567 Int= 0 D2E= 0 Chk= 52 Scr= 1 Normal termination of Gaussian 09 at Fri Apr 6 15:38:13 2018.